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AC_DEFUN([AM_SUBST_NOTMAKE], [_AM_SUBST_NOTMAKE($@)]) # Check how to create a tarball. -*- Autoconf -*- # Copyright (C) 2004-2018 Free Software Foundation, Inc. # # This file is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # _AM_PROG_TAR(FORMAT) # -------------------- # Check how to create a tarball in format FORMAT. # FORMAT should be one of 'v7', 'ustar', or 'pax'. # # Substitute a variable $(am__tar) that is a command # writing to stdout a FORMAT-tarball containing the directory # $tardir. # tardir=directory && $(am__tar) > result.tar # # Substitute a variable $(am__untar) that extract such # a tarball read from stdin. # $(am__untar) < result.tar # AC_DEFUN([_AM_PROG_TAR], [# Always define AMTAR for backward compatibility. Yes, it's still used # in the wild :-( We should find a proper way to deprecate it ... 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(tar --version) >/dev/null 2>&1 && continue am__tar='tar chf - "$$tardir"' am__tar_='tar chf - "$tardir"' am__untar='tar xf -' ;; pax) am__tar='pax -L -x $1 -w "$$tardir"' am__tar_='pax -L -x $1 -w "$tardir"' am__untar='pax -r' ;; cpio) am__tar='find "$$tardir" -print | cpio -o -H $1 -L' am__tar_='find "$tardir" -print | cpio -o -H $1 -L' am__untar='cpio -i -H $1 -d' ;; none) am__tar=false am__tar_=false am__untar=false ;; esac # If the value was cached, stop now. We just wanted to have am__tar # and am__untar set. test -n "${am_cv_prog_tar_$1}" && break # tar/untar a dummy directory, and stop if the command works. rm -rf conftest.dir mkdir conftest.dir echo GrepMe > conftest.dir/file AM_RUN_LOG([tardir=conftest.dir && eval $am__tar_ >conftest.tar]) rm -rf conftest.dir if test -s conftest.tar; then AM_RUN_LOG([$am__untar /dev/null 2>&1 && break fi done rm -rf conftest.dir AC_CACHE_VAL([am_cv_prog_tar_$1], [am_cv_prog_tar_$1=$_am_tool]) AC_MSG_RESULT([$am_cv_prog_tar_$1])]) AC_SUBST([am__tar]) AC_SUBST([am__untar]) ]) # _AM_PROG_TAR ergo-3.8/test/0000755000175000017500000000000013501646217010305 500000000000000ergo-3.8/test/test_many_eigv_dft.sh0000755000175000017500000000634013500074643014436 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_many_dft if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir currdir=`pwd` ; cd $top_srcdir ; top_srcdir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo script=./ergo check_eigenvectors="$top_srcdir_pwd"/test/check_eigenvectors.sh if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi if test `./ergo -e is_cht_used` = 'chunks_and_tasks_is_used'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.eigenvectors TOL=1e-5 # maximum norm of the difference between #eigenvectors computed using the diagonalization and purification OCC=3 UNOCC=4 echo Testing twisted h2o BLYP/6-31G** with HiCu grid - diagonalization rm -f ergoscf.out $script < /dev/null molecule_inline Angstrom O 0.000000000000000 0.000000000000000 0.000000000000000 H -0.957281569814700 0.000000000000000 0.000000000000000 H 0.240007793647257 0.926706239896334 0.000000000000000 EOF basis = "Ahlrichs-VTZ" # Using conversion factor 3.166815e-06 from Kelvin to a.u. scf.electronic_temperature = 0.0633363 scf.use_diagonalization = 1 scf.use_diis_always = 1 run "HF" EOINPUT if check_final_energy -76.00838544 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof HF/6-31G with Fermi-Dirac smearing at T=20000K rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom C 0.000000000000000 0.000000000000000 0.000000000000000 N 0.687930370790000 0.105835441660000 0.211670883320000 O 0.793765812450000 -0.211670883320000 1.058354416600000 F -0.476259487470000 1.058354416600000 0.264588604150000 EOF basis = "6-31G" # Using conversion factor 3.166815e-06 from Kelvin to a.u. scf.electronic_temperature = 0.0633363 scf.use_diagonalization = 1 scf.use_diis_always = 1 run "HF" EOINPUT if check_final_energy -264.0295861799 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Hartree-Fock Fermi-Dirac T tests completed successfully! echo ergo-3.8/test/test_hf_blsz2.sh0000755000175000017500000000520713427502154013336 00000000000000#!/bin/sh currtestdirname=tmpdir_test_hf_blsz2 if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.hfblsz1 echo echo Testing h2o HF/6-31G** with matrix blocksize = 2 rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" mat.sparse_matrix_block_size = 2 mat.sparse_matrix_block_factor_1 = 2 mat.sparse_matrix_block_factor_2 = 2 mat.sparse_matrix_block_factor_3 = 2 set_nthreads(1) run "HF" EOINPUT if check_final_energy -76.0226431 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof HF/6-31G with matrix blocksize = 2 rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" mat.sparse_matrix_block_size = 2 mat.sparse_matrix_block_factor_1 = 2 mat.sparse_matrix_block_factor_2 = 2 mat.sparse_matrix_block_factor_3 = 2 set_nthreads(1) run "HF" EOINPUT if check_final_energy -264.0542682 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UHF/6-31G** with matrix blocksize = 2 rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF basis = "6-31Gss" mat.sparse_matrix_block_size = 2 mat.sparse_matrix_block_factor_1 = 2 mat.sparse_matrix_block_factor_2 = 2 mat.sparse_matrix_block_factor_3 = 2 charge = 1 spin_polarization = 1 set_nthreads(1) run "HF" EOINPUT if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Block size 2 tests completed successfully! echo ergo-3.8/test/test_h2o_125_blyp.sh0000755000175000017500000000764013427502154013735 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_125_blyp rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_125_blyp echo guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' echo Testing h2o_125_1 BLYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_1.xyz > /dev/null rm -f ergoscf.out echo running BLYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_1.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "BLYP" EOINPUT if check_final_energy -9549.3769105 2e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.1.blyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing h2o_125_2 BLYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_2.xyz > /dev/null rm -f ergoscf.out echo running BLYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_2.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "BLYP" EOINPUT if check_final_energy -9549.3829921 2e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.2.blyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing h2o_125_3 BLYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_3.xyz > /dev/null rm -f ergoscf.out echo running BLYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_3.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "BLYP" EOINPUT if check_final_energy -9549.3737683 2e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.3.blyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing h2o_125_4 BLYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_4.xyz > /dev/null rm -f ergoscf.out echo running BLYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_4.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "BLYP" EOINPUT if check_final_energy -9549.3769639 2e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.4.blyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_125 blyp tests completed successfully! echo ergo-3.8/test/test_input_args.sh0000755000175000017500000001357113427502154014003 00000000000000#!/bin/sh currtestdirname=tmpdir_test_input_args if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.inputargs echo echo Testing nh3[+] UHF/6-31G** with -e arguments and regular input file rm -f ergoscf.out echo molecule_inline Angstrom > tmp_ergo_arg_test_input_file.ego echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_input_file.ego echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_input_file.ego echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_input_file.ego echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_input_file.ego echo EOF >> tmp_ergo_arg_test_input_file.ego echo basis = \"6-31Gss\" >> tmp_ergo_arg_test_input_file.ego echo run \"HF\" >> tmp_ergo_arg_test_input_file.ego ./ergo -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file.ego > /dev/null if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi # Do the same test again, but this time with the molecule specified using a -m argument echo Testing nh3[+] UHF/6-31G** with -e args, -m molecule arg, and regular input file rm -f ergoscf.out echo 4 > tmp_ergo_arg_test_mol.xyz echo >> tmp_ergo_arg_test_mol.xyz echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_mol.xyz echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_mol.xyz echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_mol.xyz echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_mol.xyz echo basis = \"6-31Gss\" > tmp_ergo_arg_test_input_file.ego echo run \"HF\" >> tmp_ergo_arg_test_input_file.ego ./ergo -m tmp_ergo_arg_test_mol.xyz -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file.ego > /dev/null if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi # Do the same test again, but this time with the molecule as a .mol file specified using a -m argument echo Testing nh3[+] UHF/6-31G** with -e args, -m molecule mol arg, and regular input file rm -f ergoscf.out echo BASIS > tmp_ergo_arg_test_mol.mol echo STO-3G >> tmp_ergo_arg_test_mol.mol echo Test calculation >> tmp_ergo_arg_test_mol.mol echo ----------------------------------- >> tmp_ergo_arg_test_mol.mol echo Atomtypes=2 Angstrom >> tmp_ergo_arg_test_mol.mol echo 7. 1 >> tmp_ergo_arg_test_mol.mol echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_mol.mol echo 1. 3 >> tmp_ergo_arg_test_mol.mol echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_mol.mol echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_mol.mol echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_mol.mol echo basis = \"6-31Gss\" > tmp_ergo_arg_test_input_file.ego echo run \"HF\" >> tmp_ergo_arg_test_input_file.ego ./ergo -m tmp_ergo_arg_test_mol.mol -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file.ego > /dev/null if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi # Do the same test again, but this time with two different input files echo Testing nh3[+] UHF/6-31G** with -e arguments and two input files rm -f ergoscf.out echo molecule_inline Angstrom > tmp_ergo_arg_test_input_file_1.ego echo N 0.000000 0.000000 0.000000 >> tmp_ergo_arg_test_input_file_1.ego echo H 0.000000 0.000000 1.012316 >> tmp_ergo_arg_test_input_file_1.ego echo H 0.969771 0.000000 -0.290392 >> tmp_ergo_arg_test_input_file_1.ego echo H -0.390071 0.887881 -0.290336 >> tmp_ergo_arg_test_input_file_1.ego echo EOF >> tmp_ergo_arg_test_input_file_1.ego echo basis = \"6-31Gss\" > tmp_ergo_arg_test_input_file_2.ego echo run \"HF\" >> tmp_ergo_arg_test_input_file_2.ego ./ergo -e "charge = 1" -e "spin_polarization = 1" tmp_ergo_arg_test_input_file_1.ego tmp_ergo_arg_test_input_file_2.ego > /dev/null if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Input arguments tests completed successfully! echo ergo-3.8/test/awk_script.awk0000644000175000017500000000071513427502154013100 00000000000000#!/bin/awk BEGIN { f = ""; ind = 0; } { if (f != FILENAME) { f=FILENAME; ind++; } if(ind == 1) vec1[FNR]=$1; else vec2[FNR]=$1; } END { for (i=1; i in vec1; ++i) { norm1 += (vec1[i] - vec2[i]) * (vec1[i] - vec2[i]); norm2 += (vec1[i] + vec2[i]) * (vec1[i] + vec2[i]); } norm = (norm1 < norm2) ? norm1 : norm2; pass = (norm < tol) ? 1 : 0; exit(!pass) # 0 if equal, 1 if something is wrong } ergo-3.8/test/test_h2o_216_b3lyp.sh0000755000175000017500000000323013427502154014010 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_216_b3lyp rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_216_b3lyp guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' echo echo Testing h2o_216 B3LYP-G/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_216.xyz > /dev/null rm -f ergoscf.out echo running B3LYP-G/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_216.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 J_K.fmm_box_size = 8.8 scf.convergence_threshold = 1e-5 scf.max_no_of_diis_matrices = 4 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -16506.0933162 2e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o_216_b3lyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_216 b3lyp test completed successfully! echo ergo-3.8/test/test_dft_sparse.sh0000755000175000017500000000347613427502154013765 00000000000000#!/bin/sh currtestdirname=tmpdir_test_dft_sparse if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.dftsparse echo echo Testing c2h8 LDA/6-31G* rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom C 0.0 0.0 0.0 C 0.0 0.0 10.0 H 0.000000 0.000000 1.084800 H 1.022759 0.000000 -0.361600 H -0.511380 0.885735 -0.361600 H -0.511380 -0.885735 -0.361600 H 0.000000 0.000000 11.084800 H 1.022759 0.000000 9.638400 H -0.511380 0.885735 9.638400 H -0.511380 -0.885735 9.638400 EOF basis = "4-31G" XC.sparse_mode = 1 run "LDA" EOINPUT if check_final_energy -80.097373423 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o BLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" XC.sparse_mode = 1 XC.radint=1e-13 XC.type="LMG" run "BLYP" EOINPUT if check_final_energy -76.396247 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Sparse DFT tests completed successfully! echo ergo-3.8/test/test_gluala2_blyp.sh0000755000175000017500000000400513427502154014175 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_gluala2_blyp rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.gluala2.blyp guess_input_1=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' guess_input_2=' basis = "3-21G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; XC.sparse_mode = 1 XC.radint = 1e-7 XC.angint = 28 run "BLYP"; ' echo echo Testing GluAla2 BLYP-G/6-31G** rm -f ergoscf.out echo getting starting guess 1... echo $guess_input_1 | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/GluAla2.xyz > /dev/null rm -f ergoscf.out echo getting starting guess 2... echo $guess_input_2 | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/GluAla2.xyz > /dev/null rm -f ergoscf.out echo running BLYP/6-31Gss... "$top_builddir"/source/ergo -m ../mol/GluAla2.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 J_K.fmm_box_size = 8.8 scf.convergence_threshold = 1e-5 scf.max_no_of_diis_matrices = 4 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "BLYP" EOINPUT if check_final_energy -1445.5867151 1e-5 ; then echo OK grep CONVERGED ergoscf.out mv ergoscf.out ergoscf.out.gluala2.blyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo GluAla2 blyp test completed successfully! echo ergo-3.8/test/test_ghost.sh0000755000175000017500000000261713427502154012753 00000000000000#!/bin/sh currtestdirname=tmpdir_test_ghost if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.ghost echo echo Testing h2o HF/6-31G** with extra basis funcs from ghost molecule rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom O 0.457627840 -0.311951930 0.082447166 H 0.457627840 0.594655950 -0.201387561 H -0.302917789 -0.472814751 0.628518998 EOF basis = "6-31Gss" ghost_inline Angstrom O -0.463040796 0.126316403 2.021879464 H -0.463040796 -0.809137147 2.187489411 H 0.381674058 0.386221704 1.673444396 EOF ghost_basis = "6-31Gss" run "HF" EOINPUT if check_final_energy -76.0259735062 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Ghost-molecule tests completed successfully! echo ergo-3.8/test/test_h2o_125_hf.sh0000755000175000017500000000716113427502154013362 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_125_hf rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_125 guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' echo echo Testing h2o_125_1 HF/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_1.xyz > /dev/null rm -f ergoscf.out echo running HF/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_1.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 run "HF" EOINPUT if check_final_energy -9502.8355138 2e-6 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.1 else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o_125_2 HF/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_2.xyz > /dev/null rm -f ergoscf.out echo running HF/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_2.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 run "HF" EOINPUT if check_final_energy -9502.8404831 2e-6 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.2 else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o_125_3 HF/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_3.xyz > /dev/null rm -f ergoscf.out echo running HF/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_3.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 run "HF" EOINPUT if check_final_energy -9502.8284608 2e-6 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.3 else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o_125_4 HF/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_4.xyz > /dev/null rm -f ergoscf.out echo running HF/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_4.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 run "HF" EOINPUT if check_final_energy -9502.8359906 2e-6 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.4 else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_125 Hartree-Fock tests completed successfully! echo ergo-3.8/test/test_exit_status.sh0000755000175000017500000000424013427502154014175 00000000000000#!/bin/sh currtestdirname=tmpdir_test_exit_status if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo errorfilename=ergoscf.out.error.exitstatus echo # Here we put an if-statement around the call to the ergo executable, # to check that the exit status is OK. In this way we detect if there # is some problem when the program is funishing, like a seg fault # error in a destructor. In such cases the output files may seem OK # but we still want to detect that something went wrong. echo Testing h2o HF 6-31G** rm -f ergoscf.out if ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" scf.convergence_threshold = 2e-3 scf.purification_subspace_err_limit = 1e-2 scf.use_diag_on_error = 0 run "HF" EOINPUT then echo Executed ergo, exit status OK. else echo ERROR: executed ergo, exit status indicated error. exit 1 fi if check_final_energy -76.0226431 1e-4 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing Be[-] UHF 6-31G* rm -f ergoscf.out if ./ergo < /dev/null molecule_inline Be 0 0 0 EOF basis = "6-31Gs" charge = -1 scf.convergence_threshold = 1e-4 scf.purification_subspace_err_limit = 1e-2 scf.use_diag_on_error = 1 scf.starting_guess_disturbance = 0.01 spin_polarization = 1 run "HF" EOINPUT then echo Executed ergo, exit status OK. else echo ERROR: executed ergo, exit status indicated error. exit 1 fi if check_final_energy -14.4939039 1e-4 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin cd .. rm -r $currtestdirname echo echo Exit status tests completed successfully! 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then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.fmm echo echo Testing four_h2o HF/6-31G using FMM rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom H 8.675000 0.000000 -16.640000 H 9.579936 0.000000 -17.920455 H 7.203213 0.037757 -17.673336 H 8.108149 0.037757 -18.953791 H 9.241330 0.571501 -2.493601 H 10.146266 0.571501 -3.774055 H 7.134485 0.659897 -2.982496 H 8.039421 0.659897 -4.262951 O 8.675000 0.000000 -17.600000 O 7.203213 0.037757 -18.633336 O 9.241330 0.571501 -3.453601 O 7.134485 0.659897 -3.942496 EOF basis = "6-31G" run "HF" EOINPUT if check_final_energy -303.7606521 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out echo Testing four_h2o HF/6-31G* using FMM rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom H 8.675000 0.000000 -16.640000 H 9.579936 0.000000 -17.920455 H 7.203213 0.037757 -17.673336 H 8.108149 0.037757 -18.953791 H 9.241330 0.571501 -2.493601 H 10.146266 0.571501 -3.774055 H 7.134485 0.659897 -2.982496 H 8.039421 0.659897 -4.262951 O 8.675000 0.000000 -17.600000 O 7.203213 0.037757 -18.633336 O 9.241330 0.571501 -3.453601 O 7.134485 0.659897 -3.942496 EOF basis = "6-31Gs" initial_density = "density.bin" run "HF" EOINPUT if check_final_energy -303.8352704 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin cd .. rm -r $currtestdirname echo echo FMM tests completed successfully! echo ergo-3.8/test/test_extracharges.sh0000755000175000017500000000575713427502154014317 00000000000000#!/bin/sh currtestdirname=tmpdir_test_extracharges if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.extracharges echo echo '1' > temp_molecule.xyz echo '' >> temp_molecule.xyz echo 'H 0.0 0.0 0.0' >> temp_molecule.xyz echo '1' > temp_extra_charges.xyz echo '' >> temp_extra_charges.xyz echo 'H 0.0 0.0 0.5' >> temp_extra_charges.xyz echo Testing H2 HF/cc-pVTZ with one of the H atoms given as "extra charge" rm -f ergoscf.out ./ergo -m temp_molecule.xyz -c temp_extra_charges.xyz -g temp_extra_charges.xyz < /dev/null basis = "cc-pVTZ" ghost_basis = "cc-pVTZ" charge = -1 extra_charges_atom_charge_h = 1 run "HF" EOINPUT if # Use reference energy corrected for missing nuclear_repulsion_energy check_final_energy -2.12166118866 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo '3' > temp_molecule.xyz echo '' >> temp_molecule.xyz echo 'O 0.457627840 -0.311951930 0.082447166' >> temp_molecule.xyz echo 'H 0.457627840 0.594655950 -0.201387561' >> temp_molecule.xyz echo 'H -0.302917789 -0.472814751 0.628518998' >> temp_molecule.xyz echo '3' > temp_extra_charges.xyz echo '' >> temp_extra_charges.xyz echo 'O -0.463040796 0.126316403 2.021879464' >> temp_extra_charges.xyz echo 'H -0.463040796 -0.809137147 2.187489411' >> temp_extra_charges.xyz echo 'H 0.381674058 0.386221704 1.673444396' >> temp_extra_charges.xyz echo Testing two-h2o PBE0/3-21G with one of the molecules given as "extra charges" rm -f ergoscf.out ./ergo -m temp_molecule.xyz -c temp_extra_charges.xyz -g temp_extra_charges.xyz < /dev/null basis = "3-21G" ghost_basis = "3-21G" charge = -10 extra_charges_atom_charge_h = 1 extra_charges_atom_charge_o = 8 # make sure to use a grid that gives grid points where the density is; not only on atoms XC.type="HICU" XC.hicu_max_error = 1e-8 run "PBE0" EOINPUT if check_final_energy -186.35911209 5e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo extra-charges tests completed successfully! echo ergo-3.8/test/test_dft_hybrid.sh0000755000175000017500000000724113427502154013743 00000000000000#!/bin/sh currtestdirname=tmpdir_test_dft_hybrid if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.dfthybrid echo echo Testing h2o B3LYP/6-31G** using g03-style B3LYP rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" XC.type="LMG" XC.radint=1e-13 run "B3LYP-G" EOINPUT if check_final_energy -76.4180487 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof B3LYP/6-31G using g03-style B3LYP rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" XC.type="Turbo" XC.radint=1e-10 scf.convergence_threshold = 1e-6 run "B3LYP-G" EOINPUT if check_final_energy -265.391329 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing sih4 BHandHLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Si 0.0000 0.0000 0.0000 H 0.9385 0.9654 0.6265 H 0.7506 -1.2008 -0.4472 H -1.0315 -0.4013 0.9900 H -0.6575 0.6367 -1.1694 EOF basis = "6-31Gss" run "BHandHLYP" EOINPUT if check_final_energy -291.857715 5e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing sih3[-] UBHandHLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Si 0.0000 0.0000 0.0000 H 0.9385 0.9654 0.6265 H 0.7506 -1.2008 -0.4472 H -1.0315 -0.4013 0.9900 EOF charge = -1 basis = "6-31Gss" scf.force_unrestricted = 1 run "BHandHLYP" EOINPUT if check_final_energy -291.223592 5e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing sih3 UBHandHLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Si 0.0000 0.0000 0.0000 H 0.9385 0.9654 0.6265 H 0.7506 -1.2008 -0.4472 H -1.0315 -0.4013 0.9900 EOF spin_polarization = 1 basis = "6-31Gss" run "BHandHLYP" EOINPUT if check_final_energy -291.2083758 5e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UB3LYP/6-31G** using g03-style B3LYP rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF charge = 1 spin_polarization = 1 basis = "6-31Gss" run "B3LYP-G" EOINPUT if check_final_energy -56.163575 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.752352 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Hybrid DFT tests completed successfully! echo ergo-3.8/test/test_roks.sh0000755000175000017500000000426513427502154012606 00000000000000#!/bin/sh currtestdirname=tmpdir_test_roks if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.roks echo echo Testing Li ROHF 3-21G rm -f ergoscf.out ./ergo < /dev/null molecule_inline Li 0 0 0 EOF basis = "3-21G" spin_polarization = 1 scf.min_number_of_iterations = 2 scf.force_restricted = 1 run "HF" EOINPUT if check_final_energy -7.381510983 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out density.bin echo Testing O2 SVWN5/6-31Gss rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0 0 0 O 0 0 2.2810 EOF basis = "6-31Gss" spin_polarization=2 scf.force_restricted = 1 XC.radint = 1e-9 XC.angint = 30 XC.angmin = 6 XC.type = "LMG" run "LDA" EOINPUT if check_final_energy -149.250773843 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out density.bin echo Testing H2O[+] B3LYP/6-31Gss rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom O -0.034119 0.000000 -0.287789 H 0.798604 0.000000 0.168673 H -0.764486 0.000000 0.319117 EOF basis = "6-31Gss" charge = 1 spin_polarization = 1 scf.force_restricted = 1 #use_simple_starting_guess = 1 XC.type="GC2" XC.radint = 1e-9 XC.angint = 30 XC.angmin = 6 scf.convergence_threshold = 1e-5 use_simple_starting_guess = 1 run "B3LYP" EOINPUT if check_final_energy -75.860561961 4e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Restricted Open-shell tests completed successfully! echo ergo-3.8/test/test_hf.sh0000755000175000017500000001047613427502154012226 00000000000000#!/bin/sh currtestdirname=tmpdir_test_hf if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.hf echo echo Testing h2 with bond distance 1 au, HF/STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 H 0 0 1 EOF basis = "STO-3G" use_simple_starting_guess=1 run "HF" EOINPUT if check_final_energy -1.0659995 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2 with bond distance 5 au, HF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline H -2.5 0 0 H 2.5 0 0 EOF basis = "6-31Gss" run "HF" EOINPUT if check_final_energy -0.8433867 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2 with bond distance 5 au, HF/6-31G** with naive Fock mat rm -f ergoscf.out ./ergo < /dev/null molecule_inline H -2.5 0 0 H 2.5 0 0 EOF basis = "6-31Gss" J_K.use_naive_fockmat_constr = 1 run "HF" EOINPUT if check_final_energy -0.8433867 1e-7 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" run "HF" EOINPUT if check_final_energy -76.0226431 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/6-31++G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31++Gss" run "HF" EOINPUT if check_final_energy -76.0304891 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/cc-pVTZ rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "cc-pVTZ" run "HF" EOINPUT if check_final_energy -76.057163 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof HF/6-31G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" run "HF" EOINPUT if check_final_energy -264.0542682 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof HF/3-21G with dense H_core matrix rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "3-21G" scf.use_simple_dense_H_core = 1 run "HF" EOINPUT if check_final_energy -262.7198779 1e-6 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UHF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF basis = "6-31Gss" charge = 1 spin_polarization = 1 run "HF" EOINPUT if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Hartree-Fock tests completed successfully! echo ergo-3.8/test/test_dft_pure.sh0000755000175000017500000000651713427502154013442 00000000000000#!/bin/sh currtestdirname=tmpdir_test_dft_pure if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.dftpure echo echo Testing cnof BLYP/STO-2G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "STO-2G" XC.sparse_mode=1 scf.convergence_threshold = 1e-6 XC.radint=1e-10 run "BLYP" EOINPUT if check_final_energy -253.0730954 2e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o BLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" XC.type="LMG" XC.radint = 1e-13 run "BLYP" EOINPUT if check_final_energy -76.396247 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof BLYP/6-31G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" XC.sparse_mode=1 scf.convergence_threshold = 1e-6 XC.radint=1e-11 run "BLYP" EOINPUT if check_final_energy -265.352229094 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UBLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF charge = 1 spin_polarization = 1 basis = "6-31Gss" run "BLYP" EOINPUT if check_final_energy -56.1382272 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.752002 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UBLYP/6-31G** with sparse dft turned off rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF charge = 1 spin_polarization = 1 XC.sparse_mode = 0 basis = "6-31Gss" run "BLYP" EOINPUT if check_final_energy -56.1382272 1e-5 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.752002 1e-6 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Pure DFT tests completed successfully! echo ergo-3.8/test/check_eigenvectors.sh0000755000175000017500000000367713500074643014430 00000000000000#!/bin/bash # Prefer gawk - we know exactly what it can do. # awk on Sun does not support functions, need to use nawk for this if gawk '{print 1}' /dev/null 2>&1; then AWK=gawk elif nawk '{print 1}' /dev/null 2>&1; then AWK=nawk else AWK=awk fi # compare_homo_lumo.sh and compare_homo_lumo.sh should be in the same directory BASEDIR=$(dirname "$0") compare_vectors="$BASEDIR"/compare_homo_lumo.sh OCC=$1 UNOCC=$2 TOL=$3 ID=$4 if $compare_vectors occupied_spectrum${ID}.txt occupied_spectrum_diag${ID}.txt $TOL then echo Occipied eigenvalues OK else echo Occipied eigenvalues ERROR exit 1 fi if $compare_vectors unoccupied_spectrum${ID}.txt unoccupied_spectrum_diag${ID}.txt $TOL then echo Unoccipied eigenvalues OK else echo Unoccipied eigenvalues ERROR exit 1 fi if $compare_vectors homo_coefficient_vec${ID}.txt homo_coefficient_vec_diag${ID}.txt $TOL then echo HOMO eigenvector OK else echo HOMO eigenvector ERROR exit 1 fi if $compare_vectors lumo_coefficient_vec${ID}.txt lumo_coefficient_vec_diag${ID}.txt $TOL then echo LUMO eigenvector OK else echo LUMO eigenvector ERROR exit 1 fi i=1 exit_status=0 while [ "$i" -lt $OCC ] do $compare_vectors occ_${i}_coefficient_vec${ID}.txt occ_${i}_coefficient_vec_diag${ID}.txt $TOL exit_status=$? # exit status from the last command if [ "$exit_status" -eq 1 ]; then break fi i=`expr $i + 1 ` done if [ "$exit_status" -eq 0 ]; then echo Occupied eigenvectors OK else echo Occupied eigenvectors ERROR exit 1 fi i=1 exit_status=0 while [ "$i" -lt $UNOCC ] do $compare_vectors unocc_${i}_coefficient_vec${ID}.txt unocc_${i}_coefficient_vec_diag${ID}.txt $TOL exit_status=$? # exit status from the last command if [ "$exit_status" -eq 1 ]; then break fi i=`expr $i + 1 ` done if [ "$exit_status" -eq 0 ]; then echo Unoccupied eigenvectors OK else echo Unoccupied eigenvectors ERROR exit 1 fi ergo-3.8/test/test_dipole_moment.sh0000755000175000017500000001235413427502154014461 00000000000000#!/bin/sh currtestdirname=tmpdir_test_dipole_moment if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.dipolemoment echo echo Testing cnof BHANDHLYP/6-31G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" XC.radint=1e-12 XC.angint = 35 scf.output_mulliken_pop = 1 run "BHANDHLYP" EOINPUT if check_final_energy -265.2667394 1e-5 ; then echo Energy OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole x 0.0101015 1e-4 ; then echo Dipole X OK else echo ERROR in Dipole X mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole y -0.0169424 1e-4 ; then echo Dipole Y OK else echo ERROR in Dipole Y mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole z -0.5035157 1e-4 ; then echo Dipole Z OK else echo ERROR in Dipole Z mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 0 -0.068157 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 1 0.579839 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken charge mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 2 -0.321502 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken charge mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 3 -0.190181 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken charge mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3-triplet BHANDHLYP/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF charge = 0 spin_polarization = 2 basis = "6-31Gss" scf.output_mulliken_pop = 1 run "BHANDHLYP" EOINPUT if check_final_energy -56.2444854 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_final_S2 2.001894 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole x -0.0692112 1e-4 ; then echo Dipole X OK else echo ERROR in Dipole X mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole y -0.1060111 1e-4 ; then echo Dipole Y OK else echo ERROR in Dipole Y mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole z -0.0515257 1e-4 ; then echo Dipole Z OK else echo ERROR in Dipole Z mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 0 0.087443 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 1 -0.029146 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken charge mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 2 -0.029148 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken charge mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_charge 3 -0.029149 1e-4 ; then echo Mulliken charge OK else echo ERROR in Mulliken charge mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_spin 0 0.744599 1e-4 ; then echo Mulliken spin density OK else echo ERROR in Mulliken spin density mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_spin 1 0.418462 1e-4 ; then echo Mulliken spin density OK else echo ERROR in Mulliken spin density mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_spin 2 0.418473 1e-4 ; then echo Mulliken spin density OK else echo ERROR in Mulliken spin density mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_mulliken_spin 3 0.418465 1e-4 ; then echo Mulliken spin density OK else echo ERROR in Mulliken spin density mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Dipole moment and Mulliken pop tests completed successfully! echo ergo-3.8/test/test_lr_pol.sh0000755000175000017500000001163013427502154013111 00000000000000#!/bin/sh currtestdirname=tmpdir_test_lr_pol if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.lr_pol # FIXME: in this test script, if check_pol fails somewhere the script anyway continues, does it really properly detect if the computed polarizability values are wrong? echo echo Testing NH3 SVWN5/4-31G polarizability rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0.0 0.0 0.0 H 0.0 0.0 1.4 EOF basis = "6-31Gss" scf.force_unrestricted = 1 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_corr_energy -0.03387 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o FCI STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "STO-3G" scf.force_unrestricted = 1 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_energy -75.0124258 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o[+] FCI STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "STO-3G" scf.force_unrestricted = 1 charge = 1 spin_polarization = 1 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_energy -74.6947713 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing 2h2 FCI 6-31G rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0.1 0.2 0.3 H 0.3 0.1 1.4 H 2.2 1.1 0.2 H 2.1 1.2 1.5 EOF basis = "6-31G" scf.force_unrestricted = 1 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_energy -2.1313212 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole_ci x -0.0307588 1e-5 ; then echo Dipole X OK else echo ERROR in Dipole X mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole_ci y -0.016494 1e-5 ; then echo Dipole Y OK else echo ERROR in Dipole Y mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi ##### if check_dipole_ci z -0.0020535 1e-5 ; then echo Dipole Z OK else echo ERROR in Dipole Z mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing 2h2 FCI 6-31G with electric field x rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0.1 0.2 0.3 H 0.3 0.1 1.4 H 2.2 1.1 0.2 H 2.1 1.2 1.5 EOF basis = "6-31G" scf.force_unrestricted = 1 scf.electric_field_x = -0.03 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_energy -2.1307395 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing 2h2 FCI 6-31G with electric field y rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0.1 0.2 0.3 H 0.3 0.1 1.4 H 2.2 1.1 0.2 H 2.1 1.2 1.5 EOF basis = "6-31G" scf.force_unrestricted = 1 scf.electric_field_y = -0.02 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_energy -2.1310579 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing 2h2 FCI 6-31G with electric field z rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0.1 0.2 0.3 H 0.3 0.1 1.4 H 2.2 1.1 0.2 H 2.1 1.2 1.5 EOF basis = "6-31G" scf.force_unrestricted = 1 scf.electric_field_z = -0.05 do_ci_after_scf = 1 run "HF" EOINPUT if check_final_ci_energy -2.141479 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Configuration Interaction [CI] tests completed successfully! echo ergo-3.8/test/test_hf_blsz1.sh0000755000175000017500000000526213427502154013336 00000000000000#!/bin/sh currtestdirname=tmpdir_test_hf_blsz1 if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.hfblsz1 echo echo Testing h2o HF/6-31G** with matrix blocksize = 1 rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" mat.sparse_matrix_block_size = 1 mat.sparse_matrix_block_factor_1 = 2 mat.sparse_matrix_block_factor_2 = 2 mat.sparse_matrix_block_factor_3 = 2 set_nthreads(1) run "HF" EOINPUT if check_final_energy -76.0226431 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof HF/6-31G with matrix blocksize = 1 rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" mat.sparse_matrix_block_size = 1 mat.sparse_matrix_block_factor_1 = 2 mat.sparse_matrix_block_factor_2 = 2 mat.sparse_matrix_block_factor_3 = 2 set_nthreads(1) run "HF" EOINPUT if check_final_energy -264.0542682 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UHF/6-31G** with matrix blocksize = 1 rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF basis = "6-31Gss" mat.sparse_matrix_block_size = 1 mat.sparse_matrix_block_factor_1 = 2 mat.sparse_matrix_block_factor_2 = 2 mat.sparse_matrix_block_factor_3 = 2 scf.purification_subspace_err_limit = 1e-7 charge = 1 spin_polarization = 1 set_nthreads(1) run "HF" EOINPUT if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Block size 1 tests completed successfully! echo ergo-3.8/test/test_mixedbasis.sh0000755000175000017500000000322213427502154013750 00000000000000#!/bin/sh currtestdirname=tmpdir_test_mixedbasis if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.mixedbasis echo echo Testing three h2o with HF and mixed basis 6-31G 6-31G* 6-31G** rm -f ergoscf.out cat < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "cc-pVTZ" scf.output_homo_and_lumo_eigenvectors = 1 scf.use_diagonalization = 1 run "HF" EOINPUT if check_final_energy -76.057163 1e-7 ; then echo Energy OK else echo Energy ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi mv $filename_eigv_homo $filename_eigv_diag_homo mv $filename_eigv_lumo $filename_eigv_diag_lumo mv occupied_spectrum.txt occupied_spectrum_diag.txt mv unoccupied_spectrum.txt unoccupied_spectrum_diag.txt rm gabeditfile.gab echo; echo Testing h2o HF/cc-pVTZ - non-accelerated purification rm -f ergoscf.out $script < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "cc-pVTZ" scf.output_homo_and_lumo_eigenvectors = 1 scf.purification_with_acceleration = 0 scf.output_homo_and_lumo_eigenvectors = 1 run "HF" EOINPUT if check_final_energy -76.057163 1e-7 ; then echo Energy OK else echo Energy ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo "Comparing eigenvectors" if $check_eigenvectors 1 1 $TOL then echo Eigenvectors OK else echo Eigenvectors ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi # clean everything rm $filename_eigv_diag_homo rm $filename_eigv_diag_lumo rm $filename_eigv_homo rm $filename_eigv_lumo rm gabeditfile.gab cd .. rm -r $currtestdirname echo echo Eigenvectors test completed successfully! echo ergo-3.8/test/Makefile.am0000644000175000017500000000354113500074643012261 00000000000000EXTRA_DIST = \ functions \ test_exit_status.sh \ test_6_d_funcs.sh \ test_ci.sh \ test_dft_hybrid.sh \ test_dft_pure.sh \ test_dft_otherfuncs.sh \ test_dft_hicu.sh \ test_dft_sparse.sh \ test_dipole_moment.sh \ test_ext_elec_field.sh \ test_density_images.sh \ test_extracharges.sh \ test_fmm.sh \ test_fmm_b3lyp.sh \ test_fmm_camb3lyp.sh \ test_ghost.sh \ test_gradient.sh \ test_h2o_1000.sh \ test_h2o_125_hf.sh \ test_h2o_125_b3lyp.sh \ test_h2o_125_blyp.sh \ test_h2o_216_hf.sh \ test_h2o_216_b3lyp.sh \ test_h2o_216_blyp.sh \ test_gluala2_hf.sh \ test_gluala2_b3lyp.sh \ test_gluala2_blyp.sh \ test_input_args.sh \ test_hf.sh \ test_hf_acc.sh \ test_hf_blsz1.sh \ test_hf_blsz2.sh \ test_hf_fd.sh \ test_brh.sh \ test_lowacc.sh \ test_lr_exc.sh \ test_lr_exc_hf.sh \ test_lr_pol.sh \ test_mixedbasis.sh \ test_roks.sh \ test_tdhf_dynamics.sh \ test_uhf.sh \ test_many_eigv_dft.sh \ test_homo_lumo_h2o.sh \ test_many_eigv_h2o.sh \ compare_homo_lumo.sh \ check_eigenvectors.sh \ awk_script.awk TESTS_ENVIRONMENT = top_builddir=$(top_builddir) top_srcdir=$(top_srcdir) \ KEEP=$(KEEP) TESTS = \ test_exit_status.sh \ test_tdhf_dynamics.sh \ test_lowacc.sh \ test_dft_hybrid.sh \ test_dft_pure.sh \ test_dft_otherfuncs.sh \ test_dft_hicu.sh \ test_dft_sparse.sh \ test_dipole_moment.sh \ test_ext_elec_field.sh \ test_density_images.sh \ test_extracharges.sh \ test_fmm.sh \ test_fmm_b3lyp.sh \ test_fmm_camb3lyp.sh \ test_ghost.sh \ test_gradient.sh \ test_input_args.sh \ test_hf.sh \ test_hf_acc.sh \ test_6_d_funcs.sh \ test_hf_blsz1.sh \ test_hf_blsz2.sh \ test_hf_fd.sh \ test_brh.sh \ test_lr_exc.sh \ test_lr_exc_hf.sh \ test_lr_pol.sh \ test_mixedbasis.sh \ test_roks.sh \ test_uhf.sh \ test_ci.sh \ test_homo_lumo_h2o.sh \ test_many_eigv_h2o.sh \ test_many_eigv_dft.sh ergo-3.8/test/test_ext_elec_field.sh0000755000175000017500000000512313427502154014555 00000000000000#!/bin/sh currtestdirname=tmpdir_test_ext_elec_field if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.extelecfield echo echo Testing cnof HF/STO-3G, no field rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "STO-3G" run "HF" EOINPUT if check_final_energy -260.0484296 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing cnof HF/STO-3G, field in X direction rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "STO-3G" scf.electric_field_x = 0.02 run "HF" EOINPUT if check_final_energy -260.0522823 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing cnof HF/STO-3G, field in Y direction rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "STO-3G" scf.electric_field_y = 0.03 run "HF" EOINPUT if check_final_energy -260.0445127 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing cnof HF/STO-3G, field in Z direction rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "STO-3G" scf.electric_field_z = -0.06 run "HF" EOINPUT if check_final_energy -260.0498294 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin cd .. rm -r $currtestdirname echo echo External electric field tests completed successfully! echo ergo-3.8/test/test_density_images.sh0000755000175000017500000000262113427502154014626 00000000000000#!/bin/sh currtestdirname=tmpdir_test_density_images if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.densityimages echo echo Testing cnof HF/STO-3G, creating density image files rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "STO-3G" scf.output_density_images = 1 run "HF" EOINPUT if check_final_energy -260.0484296 1e-6 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if grep "Density file in gcube format" density.gcube then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin cd .. rm -r $currtestdirname echo echo Density file creation \(in gcube format for images\) tests completed successfully! echo ergo-3.8/test/test_many_eigv_h2o.sh0000755000175000017500000002450413500074643014353 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_many_eigv_h2o if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir currdir=`pwd` ; cd $top_srcdir ; top_srcdir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo script=./ergo check_eigenvectors="$top_srcdir_pwd"/test/check_eigenvectors.sh if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi if test `./ergo -e is_cht_used` = 'chunks_and_tasks_is_used'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.eigenvectors TOL=1e-5 # maximum norm of the difference between #eigenvectors computed using the diagonalization and purification ###################### TEST 1 ############################## OCC=3 UNOCC=1 echo Testing h2o HF/STO-3G, should thrown exceptions rm -f ergoscf.out $script < /dev/null molecule_inline H 0 0 0 H 0 0 1 EOF basis = "STO-3G" use_simple_starting_guess=1 scf.purification_with_acceleration = 1 run "HF" EOINPUT if check_final_energy -1.0659995 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2 with bond distance 5 au, HF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline H -2.5 0 0 H 2.5 0 0 EOF basis = "6-31Gss" scf.purification_with_acceleration = 1 run "HF" EOINPUT if check_final_energy -0.8433867 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" scf.purification_with_acceleration = 1 run "HF" EOINPUT if check_final_energy -76.0226431 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/6-31++G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF scf.purification_with_acceleration = 1 basis = "6-31++Gss" run "HF" EOINPUT if check_final_energy -76.0304891 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/cc-pVTZ rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF scf.purification_with_acceleration = 1 basis = "cc-pVTZ" run "HF" EOINPUT if check_final_energy -76.057163 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing cnof HF/6-31G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF scf.purification_with_acceleration = 1 basis = "6-31G" run "HF" EOINPUT if check_final_energy -264.0542682 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UHF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF basis = "6-31Gss" charge = 1 spin_polarization = 1 scf.purification_with_acceleration = 1 run "HF" EOINPUT if check_final_energy -55.8546235 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757013 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo Hartree-Fock tests using accelerated recursive expansion completed successfully! echo ergo-3.8/test/test_uhf.sh0000755000175000017500000000751113427502154012407 00000000000000#!/bin/sh currtestdirname=tmpdir_test_uhf if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.uhf echo echo Testing H UHF STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 EOF basis = "STO-3G" charge = 0 spin_polarization = 1 use_simple_starting_guess = 0 scf.min_number_of_iterations = 2 run "HF" EOINPUT if check_final_energy -0.4665819 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing H UHF 6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 EOF basis = "6-31Gss" charge = 0 spin_polarization = 1 use_simple_starting_guess = 0 scf.use_diag_on_error = 0 run "HF" EOINPUT if check_final_energy -0.4982329 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing H2[+] UHF STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 H 0 1.4 0 EOF basis = "STO-3G" charge = 1 spin_polarization = 1 use_simple_starting_guess = 0 scf.use_diag_on_error = 0 run "HF" EOINPUT if check_final_energy -0.5385113 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing H2 with bond distance 5 au, UHF/6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline H -2.5 0 0 H 2.5 0 0 EOF basis = "6-31Gss" scf.force_unrestricted = 1 scf.starting_guess_disturbance = 0.01 run "HF" EOINPUT if check_final_energy -0.9970912 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing H2 with bond distance 5 au, UHF/6-31G**, from guess density rm -f ergoscf.out ./ergo < /dev/null molecule_inline H -2.5 0 0 H 2.5 0 0 EOF basis = "6-31Gss" initial_density = "density.bin" scf.force_unrestricted = 1 run "HF" EOINPUT if check_final_energy -0.9970912 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing Be[-] UHF STO-2G rm -f ergoscf.out ./ergo < /dev/null molecule_inline Be 0 0 0 EOF basis = "STO-2G" charge = -1 spin_polarization = 1 use_simple_starting_guess = 0 scf.use_diag_on_error = 0 scf.min_number_of_iterations = 2 run "HF" EOINPUT if check_final_energy -13.6625792 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing Be[-] UHF 6-31G* rm -f ergoscf.out ./ergo < /dev/null molecule_inline Be 0 0 0 EOF basis = "6-31Gs" charge = -1 scf.use_diag_on_error = 0 scf.use_diag_on_error_guess = 1 spin_polarization = 1 use_simple_starting_guess = 0 run "HF" EOINPUT if check_final_energy -14.4939039 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.752685 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin cd .. rm -r $currtestdirname echo echo Unrestricted Hartree-Fock tests completed successfully! echo ergo-3.8/test/test_dft_otherfuncs.sh0000755000175000017500000000475613427502154014652 00000000000000#!/bin/sh currtestdirname=tmpdir_test_dft_otherfuncs if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.dftotherfuncs echo echo Testing cnof OLYP/3-21G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "3-21G" scf.convergence_threshold = 1e-6 run "OLYP" EOINPUT if check_final_energy -263.9496661 1e-5 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing cnof BP86/3-21G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "3-21G" scf.convergence_threshold = 1e-6 run "BP86" EOINPUT if check_final_energy -264.0205735 1e-5 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing cnof SVWN5/3-21G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "3-21G" XC.type="Turbo" XC.radint=1e-10 scf.convergence_threshold = 1e-6 run "SVWN5" EOINPUT if check_final_energy -262.1398919 1e-5 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing cnof PBE0/3-21G rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "3-21G" scf.convergence_threshold = 1e-6 run "PBE0" EOINPUT if check_final_energy -263.7525540 1e-4 then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo DFT tests with different functionals completed successfully! echo ergo-3.8/test/test_brh.sh0000755000175000017500000000505113427502154012375 00000000000000#!/bin/sh currtestdirname=tmpdir_test_brh if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.brh echo echo Testing BrH, HF/STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Br 0.0000 0.0000 0.0000 H 0.6731 -0.2281 -1.2649 EOF basis = "STO-3G" run "HF" EOINPUT if check_final_energy -2545.2272426 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing BrH, HF/STO-3G, with use_6_d_functions rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Br 0.0000 0.0000 0.0000 H 0.6731 -0.2281 -1.2649 EOF basis = "STO-3G" use_6_d_functions = 1 run "HF" EOINPUT if check_final_energy -2546.0959772 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing BrH, HF/3-21G rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Br 0.0000 0.0000 0.0000 H 0.6731 -0.2281 -1.2649 EOF basis = "3-21G" run "HF" EOINPUT if check_final_energy -2560.6153595 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing BrH, HF/3-21G, with use_6_d_functions rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Br 0.0000 0.0000 0.0000 H 0.6731 -0.2281 -1.2649 EOF basis = "3-21G" use_6_d_functions = 1 run "HF" EOINPUT if check_final_energy -2560.6206445 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing BrH, HF/6-311G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom Br 0.0000 0.0000 0.0000 H 0.6731 -0.2281 -1.2649 EOF basis = "6-311Gss" run "HF" EOINPUT if check_final_energy -2572.9546129 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo BrH \(Hydrogen bromide\) tests completed successfully! echo ergo-3.8/test/test_h2o_216_hf.sh0000755000175000017500000000311513427502154013356 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_216_hf rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_216 guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' echo echo Testing h2o_216 HF/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_216.xyz > /dev/null rm -f ergoscf.out echo running HF/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_216.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 J_K.fmm_box_size = 8.8 scf.convergence_threshold = 1e-5 scf.max_no_of_diis_matrices = 4 run "HF" EOINPUT if check_final_energy -16420.8406978 2e-6 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o_216 else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_216 Hartree-Fock test completed successfully! echo ergo-3.8/test/compare_homo_lumo.sh0000755000175000017500000000157513500074643014275 00000000000000#!/bin/bash # Prefer gawk - we know exactly what it can do. # awk on Sun does not support functions, need to use nawk for this if gawk '{print 1}' /dev/null 2>&1; then AWK=gawk elif nawk '{print 1}' /dev/null 2>&1; then AWK=nawk else AWK=awk fi INPUT1=$1 INPUT2=$2 TOL=$3 # check if input files exist (may happen in case eigenvectors are not computed) if [ ! -e "$INPUT1" ]; then echo "$INPUT1 file does not exist."; exit 1; fi if [ ! -e "$INPUT2" ]; then echo "$INPUT2 file does not exist."; exit 1; fi # we get directory where compare.sh resides, awk_script.awk should be in the same directory # it is needed of compare.sh called from another directory BASEDIR=$(dirname "$0") $AWK -v tol=$TOL -f $BASEDIR/awk_script.awk $INPUT1 $INPUT2 exit_status=$? # exit status from the last command if [ "$exit_status" -eq 1 ]; then exit 1 fi ergo-3.8/test/test_6_d_funcs.sh0000755000175000017500000000427713427502154013501 00000000000000#!/bin/sh currtestdirname=tmpdir_test_6_d_funcs if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.6dfuncs echo echo Testing h2o HF/6-31G** with 6 d-functions rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF use_6_d_functions = 1 basis = "6-31Gss" run "HF" EOINPUT if check_final_energy -76.0231587 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing h2o HF/6-31++G** with 6 d-functions rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF use_6_d_functions = 1 basis = "6-31++Gss" run "HF" EOINPUT if check_final_energy -76.0307719 1e-7 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing nh3[+] UHF/6-31G** with 6 d-functions rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom N 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.012316 H 0.969771 0.000000 -0.290392 H -0.390071 0.887881 -0.290336 EOF use_6_d_functions = 1 basis = "6-31Gss" charge = 1 spin_polarization = 1 run "HF" EOINPUT if check_final_energy -55.8547924 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi if check_final_S2 0.757025 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo 6-d-function tests completed successfully! echo ergo-3.8/test/test_gluala2_hf.sh0000755000175000017500000000303713427502154013630 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_gluala2_hf rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.gluala2.hf guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 4.4; scf.convergence_threshold = 1e-2; run "HF"; ' echo echo Testing GluAla2 HF/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/GluAla2.xyz > /dev/null rm -f ergoscf.out echo running HF/6-31Gss... "$top_builddir"/source/ergo -m ../mol/GluAla2.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 J_K.fmm_box_size = 3.3 scf.convergence_threshold = 1e-5 run "HF" EOINPUT if check_final_energy -1437.6933948 2e-7 ; then echo OK grep CONVERGED ergoscf.out mv ergoscf.out ergoscf.out.gluala2.hf else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo GluAla2 Hartree-Fock test completed successfully! echo ergo-3.8/test/test_fmm_b3lyp.sh0000755000175000017500000000333313427502154013513 00000000000000#!/bin/sh currtestdirname=tmpdir_test_fmm_b3lyp if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.fmmb3lyp echo echo Testing four_h2o B3LYP/6-31G using FMM and g03-style B3LYP rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom H 8.675000 0.000000 -16.640000 H 9.579936 0.000000 -17.920455 H 7.203213 0.037757 -17.673336 H 8.108149 0.037757 -18.953791 H 9.241330 0.571501 -2.493601 H 10.146266 0.571501 -3.774055 H 7.134485 0.659897 -2.982496 H 8.039421 0.659897 -4.262951 O 8.675000 0.000000 -17.600000 O 7.203213 0.037757 -18.633336 O 9.241330 0.571501 -3.453601 O 7.134485 0.659897 -3.942496 EOF basis = "6-31G" scf.convergence_threshold = 1e-6 XC.sparse_mode=1 XC.radint=1e-10 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -305.3893598 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo FMM B3LYP tests completed successfully! echo ergo-3.8/test/functions0000644000175000017500000001542213427502154012162 00000000000000#!/bin/sh # Prefer gawk - we know exactly what it can do. # awk on Sun does not support functions, need to use nawk for this if gawk '{print 1}' /dev/null 2>&1; then AWK=gawk elif nawk '{print 1}' /dev/null 2>&1; then AWK=nawk else AWK=awk fi # Check that AWK can handle floating-point numbers the way we want: 1.2 + 2.3 should become 3.5. # This was added to make the tests work on Mac with e.g. Danish or Swedish language (locale) settings. if echo "1.2 2.3" | $AWK '{print $1 + $2}' | grep "3[.]5" > /dev/null 2>&1; then # awk works OK, do nothing echo > /dev/null else # awk does not work the way we want. #check if it helps if we set LANG=C or LOCALE=C if echo "1.2 2.3" | env LANG=C $AWK '{print $1 + $2}' | grep "3[.]5" > /dev/null 2>&1; then export LANG=C elif echo "1.2 2.3" | env LOCALE=C $AWK '{print $1 + $2}' | grep "3[.]5" > /dev/null 2>&1; then export LOCALE=C fi fi # check_final_energy: # $1 - expected energy # $2 - max deviation check_final_energy() { [ "$2" = "" ] && echo "not enough parameters to check_final_energy." $AWK 'function e(v,r){#print "check_final_energy: checking ",v, r; return(v>r||v<-r)} /FINAL ENERGY/{c=1; printf "computed %15.9f\nreference %15.9f\n", $4, '$1'; exit (e($4-('$1'),'$2'))} END{if(!c) exit(1)} ' ergoscf.out } # check_dipole: (checking dipole moment from SCF calculation) # $1 - x, y, or z # $2 - expected dipole moment component # $3 - max deviation check_dipole() { [ "$3" = "" ] && echo "not enough parameters to check_dipole." $AWK 'function e(v,r){#print "check_dipole: checking ",v, r; return(v>r||v<-r)} /INSC SCF: dipole_moment_'$1'/{c=1; printf "computed %15.9f\nreference %15.9f\n", $7, '$2'; exit (e($7-('$2'),'$3'))} END{if(!c) exit(1)} ' ergoscf.out } # check_dipole_ci: (checking dipole moment from CI calculation) # $1 - x, y, or z # $2 - expected dipole moment component # $3 - max deviation check_dipole_ci() { [ "$3" = "" ] && echo "not enough parameters to check_dipole_ci." $AWK 'function e(v,r){#print "check_dipole_ci: checking ",v, r; return(v>r||v<-r)} /INCI CI: dipole_moment_'$1'/{c=1; printf "computed %15.9f\nreference %15.9f\n", $7, '$2'; exit (e($7-('$2'),'$3'))} END{if(!c) exit(1)} ' ergoscf.out } # check_mulliken_charge: # $1 - atom index # $2 - expected Mulliken atomic charge # $3 - max deviation check_mulliken_charge() { [ "$3" = "" ] && echo "not enough parameters to check_mulliken_charge." $AWK 'function e(v,r){#print "check_mulliken_charge: checking ",v, r; return(v>r||v<-r)} /INSC Mulliken charge of atom '$1'/{c=1; printf "computed %15.9f\nreference %15.9f\n", $8, '$2'; exit (e($8-('$2'),'$3'))} END{if(!c) exit(1)} ' ergoscf.out } # check_mulliken_spin: # $1 - atom index # $2 - expected Mulliken atomic spin density # $3 - max deviation check_mulliken_spin() { [ "$3" = "" ] && echo "not enough parameters to check_mulliken_spin." $AWK 'function e(v,r){#print "check_mulliken_spin: checking ",v, r; return(v>r||v<-r)} /INSC Mulliken spin density of atom '$1'/{c=1; printf "computed %15.9f\nreference %15.9f\n", $9, '$2'; exit (e($9-('$2'),'$3'))} END{if(!c) exit(1)} ' ergoscf.out } # check_final_ci_energy: # $1 - expected CI energy # $2 - max deviation check_final_ci_energy() { [ "$2" = "" ] && echo "not enough parameters to check_final_ci_energy." $AWK 'function e(v,r){#print "check_final_energy: checking ",v, r; return(v>r||v<-r)} /FINAL CI ENERGY/{c=1; printf "computed %15.9f\nreference %15.9f\n", $6, '$1'; exit (e($6-('$1'),'$2'))} END{if(!c) exit(1)} ' ergoscf.out } # check_final_ci_corr_energy: # $1 - expected CI correlation energy # $2 - max deviation check_final_ci_corr_energy() { [ "$2" = "" ] && echo "not enough parameters to check_final_ci_corr_energy." $AWK 'function e(v,r){#print "check_final_energy: checking ",v, r; return(v>r||v<-r)} /FINAL CI CORRELATION ENERGY/{c=1; printf "computed %15.9f\nreference %15.9f\n", $7, '$1'; exit (e($7-('$1'),'$2'))} END{if(!c) exit(1)} ' ergoscf.out } # check_final_S2: # $1 - expected # $2 - max deviation check_final_S2() { [ "$2" = "" ] && echo "not enough parameters to check_final_S2." $AWK 'function e(v,r){#print "check_final_S2: checking ",v, r; return(v>r||v<-r)} /FINAL /{c=1; printf "computed %15.9f\nreference %15.9f\n", $5, '$1'; exit (e($5-('$1'),'$2'))} END{if(!c) exit(1)} ' ergoscf.out } # check_tdhf_dipole_at_time # $1 - time as integer # $2 - expected dipole value at that time # $3 - max deviation check_tdhf_dipole_at_time() { [ "$3" = "" ] && echo "not enough parameters for check_tdhf_dipole_at_time." # echo check_tdhf_dipole_at_time, params: $1 $2 $3 $AWK 'function e(v,r){return(v>r||v<-r)} function valwithreversedsign(v){return(-v)} /^INED Data for dipole plot/ && $6=='$1'{c=1; printf "computed %15.9f\nreference %15.9f\n", $7, valwithreversedsign('$2'); exit (e($7-(valwithreversedsign('$2')),'$3'))} END{if(!c) { print "Not found";exit(1)}} ' ergoscf.out } # check_lr_eigenvalue: # $1 - eigenvalue number # $2 - expected eigenvalue # $3 - max deviation check_lr_eigenvalue() { [ "$3" = "" ] && echo "not enough parameters to check_lr_eigenvalue." $AWK 'function e(v,r){return(v>r||v<-r)} /^ERMA Eigenvalue / && $3=="'$1':"{c=1; printf "computed %15.9f\nreference %15.9f\n", $4, '$2'; exit (e($4-('$2'),'$3'))} END{if(!c) { print "Not found";exit(1)}} ' ergoscf.out } # check_polarisability: # $1 - left-hand-side operator (X,Y,Z) # $2 - right-hand-side operator (X,Y,Z) # $3 - frequency # $4 - reference value # $5 - max deviation check_polarisability() { [ "$5" = "" ] && echo "not enough parameters to check_polarizability." $AWK 'function e(v,r){return(v>r||v<-r)} /^REMA Response / && $4 == "'$1'" && $6 == "'$2'" && $10 ~ /^'$3'0*:/ { c=1; #print;printf "computed %15.9f\nreference %15.9f\n", $11, '$4'; exit (e($11-('$4'),'$5'))} END{if(!c) { print "Not found";exit(1)}} ' ergoscf.out } # check_gradient_component_by_finite_diff: # $1 - atom index to check # $2 - coord index to check ( 0 1 2 <--> x y z ) # $3 - epsilon (diff in coords used for finite difference) # $4 - max deviation check_gradient_component_by_finite_diff() { [ "$2" = "" ] && echo "not enough parameters to check_final_energy." $AWK 'function e(v,r){#print "check_gradient_component_by_finite_diff: checking ",v, r; return(v>r||v<-r)} BEGIN {c = 0} /FINAL ENERGY/{c++; vec[c] = $4} /INSC Atom / && $3=="'$1':" {gradvalues[0] = $4 ; gradvalues[1] = $5 ; gradvalues[2] = $6} END {gradientvaluefd = (vec[1]-vec[2])/(2*'$3') ; printf "computed %13.9f\nfinite-diff value %13.9f\n", gradientvaluefd, gradvalues['$2']; exit (e(gradientvaluefd-gradvalues['$2'], '$4'))} ' ergoscf.out.sav1 ergoscf.out.sav2 ergoscf.out.gradient } # print_sum_of_values: # $1 - first value # $2 - second value print_sum_of_values() { [ "$2" = "" ] && echo "not enough parameters to print_sum_of_values." $AWK 'BEGIN {printf "%18.12f\n", '$1'+'$2'}' } ergo-3.8/test/test_gradient.sh0000755000175000017500000001274213427502154013424 00000000000000#!/bin/sh currtestdirname=tmpdir_test_gradient if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename1=ergoscf.out.error.gradient.1 errorfilename2=ergoscf.out.error.gradient.2 errorfilename3=ergoscf.out.error.gradient.3 epsilon=0.0001 tolerance=0.00001 echo echo Testing gradient computation for h2o HF/6-31G** using finite differences and fixed basis set, achieved via ghost basis. coord1=`print_sum_of_values 0.3 $epsilon` coord2=`print_sum_of_values 0.3 -$epsilon` echo coord1 is $coord1 echo coord2 is $coord2 rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" scf.compute_gradient_fixeddens = 1 run "HF" EOINPUT mv ergoscf.out ergoscf.out.gradient ./ergo < /dev/null molecule_inline O 0.2 $coord1 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" scf.compute_gradient_fixeddens = 1 run "HF" EOINPUT mv ergoscf.out ergoscf.out.sav1 ./ergo < /dev/null molecule_inline O 0.2 $coord2 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" run "HF" EOINPUT mv ergoscf.out ergoscf.out.sav2 if check_gradient_component_by_finite_diff 0 1 $epsilon $tolerance then echo OK rm ergoscf.out.sav1 ergoscf.out.sav2 ergoscf.out.gradient else echo ERROR mv ergoscf.out.sav1 $errorfilename1 mv ergoscf.out.sav2 $errorfilename2 mv ergoscf.out.gradient $errorfilename3 echo output files saved as $errorfilename1 $errorfilename2 $errorfilename3 exit 1 fi coord1=`print_sum_of_values -1.8 $epsilon` coord2=`print_sum_of_values -1.8 -$epsilon` echo coord1 is $coord1 echo coord2 is $coord2 rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" scf.compute_gradient_fixeddens = 1 run "HF" EOINPUT mv ergoscf.out ergoscf.out.gradient ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H $coord1 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" scf.compute_gradient_fixeddens = 1 run "HF" EOINPUT mv ergoscf.out ergoscf.out.sav1 ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H $coord2 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" run "HF" EOINPUT mv ergoscf.out ergoscf.out.sav2 if check_gradient_component_by_finite_diff 1 0 $epsilon $tolerance then echo OK rm ergoscf.out.sav1 ergoscf.out.sav2 ergoscf.out.gradient else echo ERROR mv ergoscf.out.sav1 $errorfilename1 mv ergoscf.out.sav2 $errorfilename2 mv ergoscf.out.gradient $errorfilename3 echo output files saved as $errorfilename1 $errorfilename2 $errorfilename3 exit 1 fi coord1=`print_sum_of_values 0.2 $epsilon` coord2=`print_sum_of_values 0.2 -$epsilon` echo coord1 is $coord1 echo coord2 is $coord2 rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" scf.compute_gradient_fixeddens = 1 run "HF" EOINPUT mv ergoscf.out ergoscf.out.gradient ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 $coord1 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" scf.compute_gradient_fixeddens = 1 run "HF" EOINPUT mv ergoscf.out ergoscf.out.sav1 ./ergo < /dev/null molecule_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 $coord2 EOF ghost_inline O 0.2 0.3 0.4 H -1.8 0.1 0.3 H 0.4 1.7 0.2 EOF basis = "none" ghost_basis = "6-31Gss" run "HF" EOINPUT mv ergoscf.out ergoscf.out.sav2 if check_gradient_component_by_finite_diff 2 2 $epsilon $tolerance then echo OK rm ergoscf.out.sav1 ergoscf.out.sav2 ergoscf.out.gradient else echo ERROR mv ergoscf.out.sav1 $errorfilename1 mv ergoscf.out.sav2 $errorfilename2 mv ergoscf.out.gradient $errorfilename3 echo output files saved as $errorfilename1 $errorfilename2 $errorfilename3 exit 1 fi rm -f ergoscf.out rm -f density.bin cd .. rm -r $currtestdirname echo echo Gradient tests completed successfully! echo ergo-3.8/test/test_fmm_camb3lyp.sh0000755000175000017500000000521213427502154014172 00000000000000#!/bin/sh currtestdirname=tmpdir_test_fmm_camb3lyp if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.fmmcamb3lyp echo echo Testing four_h2o CAMB3LYP/6-31G using FMM rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom H 8.675000 0.000000 -16.640000 H 9.579936 0.000000 -17.920455 H 7.203213 0.037757 -17.673336 H 8.108149 0.037757 -18.953791 H 9.241330 0.571501 -2.493601 H 10.146266 0.571501 -3.774055 H 7.134485 0.659897 -2.982496 H 8.039421 0.659897 -4.262951 O 8.675000 0.000000 -17.600000 O 7.203213 0.037757 -18.633336 O 9.241330 0.571501 -3.453601 O 7.134485 0.659897 -3.942496 EOF basis = "6-31G" XC.sparse_mode=1 XC.radint=1e-11 XC.angint = 34 run "CAMB3LYP" EOINPUT if check_final_energy -305.2790607 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing cnof CAMB3LYP/6-31G using FMM rm -f ergoscf.out ./ergo < /dev/null molecule_inline C 0.0 0.0 0.0 N 1.3 0.2 0.4 O 1.5 -0.4 2.0 F -0.9 2.0 0.5 EOF basis = "6-31G" XC.sparse_mode=1 XC.radint=1e-10 XC.angint = 34 run "CAMB3LYP" EOINPUT if check_final_energy -265.31129062 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing h2o CAMB3LYP/cc-pVDZ using FMM rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "cc-pVDZ" XC.sparse_mode=1 XC.radint=1e-10 XC.angint = 34 run "CAMB3LYP" EOINPUT if check_final_energy -76.391777086 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo FMM CAMB3LYP tests completed successfully! echo ergo-3.8/test/test_h2o_216_blyp.sh0000755000175000017500000000321713427502154013732 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_216_blyp rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_216_blyp guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' echo echo Testing h2o_216 BLYP-G/6-31G** rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_216.xyz > /dev/null rm -f ergoscf.out echo running BLYP-G/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_216.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 J_K.fmm_box_size = 8.8 scf.convergence_threshold = 1e-5 scf.max_no_of_diis_matrices = 4 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "BLYP" EOINPUT if check_final_energy -16501.3079147 1e-4 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o_216_blyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_216 blyp test completed successfully! echo ergo-3.8/test/test_h2o_125_b3lyp.sh0000755000175000017500000000767313427502154014026 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_125_b3lyp rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_125_b3lyp guess_input=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' echo echo Testing h2o_125_1 B3LYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_1.xyz > /dev/null rm -f ergoscf.out echo running B3LYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_1.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -9552.1494446 1e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.1.b3lyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing h2o_125_2 B3LYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_2.xyz > /dev/null rm -f ergoscf.out echo running B3LYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_2.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -9552.1558339 1e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.2.b3lyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing h2o_125_3 B3LYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_3.xyz > /dev/null rm -f ergoscf.out echo running B3LYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_3.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -9552.1454731 1e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.3.b3lyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo echo Testing h2o_125_4 B3LYP/6-31Gss rm -f ergoscf.out echo getting starting guess... echo $guess_input | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_4.xyz > /dev/null rm -f ergoscf.out echo running B3LYP/6-31Gss... "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_125_4.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 scf.convergence_threshold = 1e-5 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -9552.1496239 1e-5 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o125.4.b3lyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_125 b3lyp tests completed successfully! echo ergo-3.8/test/test_lr_exc.sh0000755000175000017500000000336413427502154013103 00000000000000#!/bin/sh currtestdirname=tmpdir_test_lr_exc if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.lr_exc echo echo Testing CO PBE/6-31Gss rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 EOF basis = "STO-3G" charge = 0 spin_polarization = 1 use_simple_starting_guess = 0 scf.use_diag_on_error = 0 scf.min_number_of_iterations = 2 J_K.use_fmm = 0 run "HF" EOINPUT if check_final_energy -0.4665819 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing H UHF 6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 EOF basis = "6-31Gss" charge = 0 spin_polarization = 1 use_simple_starting_guess = 0 scf.use_diag_on_error = 0 scf.use_diag_on_error_guess = 0 scf.purification_subspace_err_limit = 1e-3 J_K.use_fmm = 0 run "HF" EOINPUT if check_final_energy -0.4982329 1e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing H2[+] UHF STO-3G rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 0 0 0 H 0 1.4 0 EOF basis = "STO-3G" charge = 1 spin_polarization = 1 use_simple_starting_guess = 0 scf.use_diag_on_error = 0 scf.purification_subspace_err_limit = 1e-4 J_K.use_fmm = 0 run "HF" EOINPUT if check_final_energy -0.5385113 1e-6 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing h2o HF 6-31G** rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.0 0.0 0.0 H -1.809 0.0 0.0 H 0.453549 1.751221 0.0 EOF basis = "6-31Gss" scf.convergence_threshold = 2e-3 scf.purification_subspace_err_limit = 1e-2 scf.use_diag_on_error = 0 run "HF" EOINPUT if check_final_energy -76.0226431 1e-4 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing Be[-] UHF STO-2G rm -f ergoscf.out ./ergo < /dev/null molecule_inline Be 0 0 0 EOF basis = "STO-2G" charge = -1 spin_polarization = 1 scf.convergence_threshold = 1e-5 scf.purification_subspace_err_limit = 1e-3 scf.use_diag_on_error = 1 scf.min_number_of_iterations = 2 run "HF" EOINPUT if check_final_energy -13.6625792 1e-4 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin echo Testing Be[-] UHF 6-31G* rm -f ergoscf.out ./ergo < /dev/null molecule_inline Be 0 0 0 EOF basis = "6-31Gs" charge = -1 scf.convergence_threshold = 1e-4 scf.purification_subspace_err_limit = 1e-2 scf.use_diag_on_error = 1 spin_polarization = 1 run "HF" EOINPUT if check_final_energy -14.4939039 1e-4 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi rm ergoscf.out rm density.bin cd .. rm -r $currtestdirname echo echo Low accuracy tests completed successfully! echo ergo-3.8/test/test_gluala2_b3lyp.sh0000755000175000017500000000402313427502154014260 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_gluala2_b3lyp rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.gluala2.b3lyp guess_input_1=' basis = "STO-2G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; run "HF"; ' guess_input_2=' basis = "3-21G"; use_simple_starting_guess=1; J_K.threshold_2el_J = 1e-6; J_K.threshold_2el_K = 1e-6; J_K.fmm_box_size = 10.0; scf.convergence_threshold = 1e-2; XC.sparse_mode = 1 XC.radint = 1e-7 XC.angint = 28 run "B3LYP-G"; ' echo echo Testing GluAla2 B3LYP-G/6-31G** rm -f ergoscf.out echo getting starting guess 1... echo $guess_input_1 | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/GluAla2.xyz > /dev/null rm -f ergoscf.out echo getting starting guess 2... echo $guess_input_2 | "$top_builddir"/source/ergo -m "$top_srcdir"/mol/GluAla2.xyz > /dev/null rm -f ergoscf.out echo running B3LYP-G/6-31Gss... "$top_builddir"/source/ergo -m ../mol/GluAla2.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" initial_density = "density.bin" J_K.threshold_2el_J = 1e-10 J_K.threshold_2el_K = 1e-10 J_K.fmm_box_size = 8.8 scf.convergence_threshold = 1e-5 scf.max_no_of_diis_matrices = 4 XC.sparse_mode = 1 XC.radint = 1e-15 XC.angint = 34 run "B3LYP-G" EOINPUT if check_final_energy -1446.0823389 1e-5 ; then echo OK grep CONVERGED ergoscf.out mv ergoscf.out ergoscf.out.gluala2.b3lyp else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo GluAla2 b3lyp test completed successfully! echo ergo-3.8/test/test_h2o_1000.sh0000755000175000017500000000231413427502154012751 00000000000000#!/bin/sh # Run each test in a separate directory, to allow "make check -j" to work properly. currtestdirname=tmpdir_test_h2o_1000 rm -rf $currtestdirname mkdir $currtestdirname cd $currtestdirname if [ "$top_builddir" = "" ] || [ "$top_builddir" = ".." ] ; then top_builddir=../.. fi if [ "$top_srcdir" = "" ] || [ "$top_srcdir" = ".." ] ; then top_srcdir=../.. fi if test `"$top_builddir"/source/ergo -e precision` = single; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi . "$top_srcdir"/test/functions errorfilename=ergoscf.out.error.h2o_1000 echo echo Testing h2o_1000 HF/6-31G** rm -f ergoscf.out "$top_builddir"/source/ergo -m "$top_srcdir"/mol/h2o_1000.xyz < /dev/null enable_memory_usage_output = 1 basis = "6-31Gss" use_simple_starting_guess=1 J_K.fmm_box_size = 44 J_K.exchange_box_size = 44 scf.convergence_threshold = 1e-5 run "HF" EOINPUT if check_final_energy -76022.6431000 1e-4 ; then echo OK grep "RESC CONVERGED" ergoscf.out mv ergoscf.out ergoscf.out.h2o_1000 else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo h2o_1000 Hartree-Fock tests completed successfully! echo ergo-3.8/test/test_dft_hicu.sh0000755000175000017500000000540313427502154013410 00000000000000#!/bin/sh currtestdirname=tmpdir_test_dft_hicu if test "$top_builddir" = ""; then top_builddir=.. fi if test "$top_srcdir" = ""; then top_srcdir=.. fi . "$top_srcdir"/test/functions # Run each test in a separate directory, to allow "make check -j" to work properly. currdir=`pwd` ; cd $top_builddir ; top_builddir_pwd=`pwd` ; cd $currdir rm -rf $currtestdirname ; mkdir $currtestdirname ; cd $currtestdirname ln -s "$top_builddir_pwd"/source/ergo ./ergo if test `./ergo -e precision` = 'single'; then echo SKIPPED cd .. ; rm -r $currtestdirname exit 0 fi errorfilename=ergoscf.out.error.dfthicu echo echo Testing twisted h2o BLYP/6-31G** with HiCu grid rm -f ergoscf.out ./ergo < /dev/null molecule_inline O 0.3 0.11 0.23 H -1.89 0.18 -0.07 H 0.55 1.66 0.27 EOF basis = "6-31Gss" XC.type="HICU" scf.convergence_threshold = 1e-6 run "BLYP" EOINPUT if check_final_energy -76.3474656 8e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing H4 BHandHLYP/cc-pVDZ with HiCu grid rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 2.0 3.0 12.02 H 2.7 3.4 12.16 H 2.2 3.7 11.85 H 2.1 3.1 12.74 EOF basis = "cc-pVDZ" XC.sparse_mode=1 XC.type="HICU" scf.convergence_threshold = 1e-6 run "BHandHLYP" EOINPUT if check_final_energy -0.2614294 5e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing H2 BPW91/cc-pVTZ with HiCu grid rm -f ergoscf.out ./ergo < /dev/null molecule_inline H 2.0 3.0 11.12 H 2.5 3.2 11.31 EOF basis = "cc-pVTZ" scf.min_number_of_iterations = 2 scf.convergence_threshold = 1e-6 XC.type="HICU" run "BPW91" EOINPUT if check_final_energy -0.7042593 2e-5 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi echo Testing c2h8 LDA/4-31G with sparse XC and HiCu grid rm -f ergoscf.out ./ergo < /dev/null molecule_inline Angstrom C 0.0 0.0 0.0 C 0.0 0.0 10.0 H 0.000000 0.000000 1.084800 H 1.022759 0.000000 -0.361600 H -0.511380 0.885735 -0.361600 H -0.511380 -0.885735 -0.361600 H 0.000000 0.000000 11.084800 H 1.022759 0.000000 9.638400 H -0.511380 0.885735 9.638400 H -0.511380 -0.885735 9.638400 EOF basis = "4-31G" XC.sparse_mode = 1 XC.type="HICU" run "LDA" EOINPUT if check_final_energy -80.097373423 3e-4 ; then echo OK else echo ERROR mv ergoscf.out $errorfilename echo output file saved as $errorfilename exit 1 fi cd .. rm -r $currtestdirname echo echo DFT HiCu grid tests completed successfully! echo ergo-3.8/Makefile.in0000644000175000017500000005730613501645461011326 00000000000000# Makefile.in generated by automake 1.16.1 from Makefile.am. # @configure_input@ # Copyright (C) 1994-2018 Free Software Foundation, Inc. # This Makefile.in is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY, to the extent permitted by law; without # even the implied warranty of MERCHANTABILITY or FITNESS FOR A # PARTICULAR PURPOSE. @SET_MAKE@ VPATH = @srcdir@ am__is_gnu_make = { \ if test -z '$(MAKELEVEL)'; then \ false; \ elif test -n '$(MAKE_HOST)'; then \ true; \ elif test -n '$(MAKE_VERSION)' && test -n '$(CURDIR)'; then \ true; \ else \ false; \ fi; \ } am__make_running_with_option = \ case $${target_option-} in \ ?) ;; \ *) echo "am__make_running_with_option: internal error: invalid" \ "target option '$${target_option-}' specified" >&2; \ exit 1;; \ esac; \ has_opt=no; \ sane_makeflags=$$MAKEFLAGS; \ if $(am__is_gnu_make); then \ sane_makeflags=$$MFLAGS; \ else \ case $$MAKEFLAGS in \ *\\[\ \ ]*) \ bs=\\; \ sane_makeflags=`printf '%s\n' "$$MAKEFLAGS" \ | sed "s/$$bs$$bs[$$bs $$bs ]*//g"`;; \ esac; \ fi; \ skip_next=no; \ strip_trailopt () \ { \ flg=`printf '%s\n' "$$flg" | sed "s/$$1.*$$//"`; \ }; \ for flg in $$sane_makeflags; do \ test $$skip_next = yes && { skip_next=no; continue; }; \ case $$flg in \ *=*|--*) continue;; \ -*I) strip_trailopt 'I'; skip_next=yes;; \ -*I?*) strip_trailopt 'I';; \ -*O) strip_trailopt 'O'; skip_next=yes;; \ -*O?*) strip_trailopt 'O';; \ -*l) strip_trailopt 'l'; skip_next=yes;; \ -*l?*) strip_trailopt 'l';; \ -[dEDm]) skip_next=yes;; \ -[JT]) skip_next=yes;; \ esac; \ case $$flg in \ *$$target_option*) has_opt=yes; break;; \ esac; \ done; \ test $$has_opt = yes am__make_dryrun = (target_option=n; $(am__make_running_with_option)) am__make_keepgoing = (target_option=k; $(am__make_running_with_option)) pkgdatadir = $(datadir)/@PACKAGE@ pkgincludedir = $(includedir)/@PACKAGE@ pkglibdir = $(libdir)/@PACKAGE@ pkglibexecdir = $(libexecdir)/@PACKAGE@ am__cd = CDPATH="$${ZSH_VERSION+.}$(PATH_SEPARATOR)" && cd install_sh_DATA = $(install_sh) -c -m 644 install_sh_PROGRAM = $(install_sh) -c install_sh_SCRIPT = $(install_sh) -c INSTALL_HEADER = $(INSTALL_DATA) transform = $(program_transform_name) NORMAL_INSTALL = : PRE_INSTALL = : POST_INSTALL = : NORMAL_UNINSTALL = : PRE_UNINSTALL = : POST_UNINSTALL = : subdir = . 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# UTC # Copyright (C) 1999-2018 Free Software Foundation, Inc. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try '$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by 'PROGRAMS ARGS'. object Object file output by 'PROGRAMS ARGS'. DEPDIR directory where to store dependencies. depfile Dependency file to output. tmpdepfile Temporary file to use when outputting dependencies. libtool Whether libtool is used (yes/no). Report bugs to . EOF exit $? ;; -v | --v*) echo "depcomp $scriptversion" exit $? ;; esac # Get the directory component of the given path, and save it in the # global variables '$dir'. Note that this directory component will # be either empty or ending with a '/' character. This is deliberate. set_dir_from () { case $1 in */*) dir=`echo "$1" | sed -e 's|/[^/]*$|/|'`;; *) dir=;; esac } # Get the suffix-stripped basename of the given path, and save it the # global variable '$base'. set_base_from () { base=`echo "$1" | sed -e 's|^.*/||' -e 's/\.[^.]*$//'` } # If no dependency file was actually created by the compiler invocation, # we still have to create a dummy depfile, to avoid errors with the # Makefile "include basename.Plo" scheme. make_dummy_depfile () { echo "#dummy" > "$depfile" } # Factor out some common post-processing of the generated depfile. # Requires the auxiliary global variable '$tmpdepfile' to be set. aix_post_process_depfile () { # If the compiler actually managed to produce a dependency file, # post-process it. if test -f "$tmpdepfile"; then # Each line is of the form 'foo.o: dependency.h'. # Do two passes, one to just change these to # $object: dependency.h # and one to simply output # dependency.h: # which is needed to avoid the deleted-header problem. { sed -e "s,^.*\.[$lower]*:,$object:," < "$tmpdepfile" sed -e "s,^.*\.[$lower]*:[$tab ]*,," -e 's,$,:,' < "$tmpdepfile" } > "$depfile" rm -f "$tmpdepfile" else make_dummy_depfile fi } # A tabulation character. tab=' ' # A newline character. nl=' ' # Character ranges might be problematic outside the C locale. # These definitions help. upper=ABCDEFGHIJKLMNOPQRSTUVWXYZ lower=abcdefghijklmnopqrstuvwxyz digits=0123456789 alpha=${upper}${lower} if test -z "$depmode" || test -z "$source" || test -z "$object"; then echo "depcomp: Variables source, object and depmode must be set" 1>&2 exit 1 fi # Dependencies for sub/bar.o or sub/bar.obj go into sub/.deps/bar.Po. depfile=${depfile-`echo "$object" | sed 's|[^\\/]*$|'${DEPDIR-.deps}'/&|;s|\.\([^.]*\)$|.P\1|;s|Pobj$|Po|'`} tmpdepfile=${tmpdepfile-`echo "$depfile" | sed 's/\.\([^.]*\)$/.T\1/'`} rm -f "$tmpdepfile" # Avoid interferences from the environment. gccflag= dashmflag= # Some modes work just like other modes, but use different flags. We # parameterize here, but still list the modes in the big case below, # to make depend.m4 easier to write. Note that we *cannot* use a case # here, because this file can only contain one case statement. if test "$depmode" = hp; then # HP compiler uses -M and no extra arg. gccflag=-M depmode=gcc fi if test "$depmode" = dashXmstdout; then # This is just like dashmstdout with a different argument. dashmflag=-xM depmode=dashmstdout fi cygpath_u="cygpath -u -f -" if test "$depmode" = msvcmsys; then # This is just like msvisualcpp but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvisualcpp fi if test "$depmode" = msvc7msys; then # This is just like msvc7 but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvc7 fi if test "$depmode" = xlc; then # IBM C/C++ Compilers xlc/xlC can output gcc-like dependency information. gccflag=-qmakedep=gcc,-MF depmode=gcc fi case "$depmode" in gcc3) ## gcc 3 implements dependency tracking that does exactly what ## we want. Yay! Note: for some reason libtool 1.4 doesn't like ## it if -MD -MP comes after the -MF stuff. Hmm. ## Unfortunately, FreeBSD c89 acceptance of flags depends upon ## the command line argument order; so add the flags where they ## appear in depend2.am. Note that the slowdown incurred here ## affects only configure: in makefiles, %FASTDEP% shortcuts this. for arg do case $arg in -c) set fnord "$@" -MT "$object" -MD -MP -MF "$tmpdepfile" "$arg" ;; *) set fnord "$@" "$arg" ;; esac shift # fnord shift # $arg done "$@" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi mv "$tmpdepfile" "$depfile" ;; gcc) ## Note that this doesn't just cater to obsosete pre-3.x GCC compilers. ## but also to in-use compilers like IMB xlc/xlC and the HP C compiler. ## (see the conditional assignment to $gccflag above). ## There are various ways to get dependency output from gcc. Here's ## why we pick this rather obscure method: ## - Don't want to use -MD because we'd like the dependencies to end ## up in a subdir. Having to rename by hand is ugly. ## (We might end up doing this anyway to support other compilers.) ## - The DEPENDENCIES_OUTPUT environment variable makes gcc act like ## -MM, not -M (despite what the docs say). Also, it might not be ## supported by the other compilers which use the 'gcc' depmode. ## - Using -M directly means running the compiler twice (even worse ## than renaming). if test -z "$gccflag"; then gccflag=-MD, fi "$@" -Wp,"$gccflag$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" echo "$object : \\" > "$depfile" # The second -e expression handles DOS-style file names with drive # letters. sed -e 's/^[^:]*: / /' \ -e 's/^['$alpha']:\/[^:]*: / /' < "$tmpdepfile" >> "$depfile" ## This next piece of magic avoids the "deleted header file" problem. ## The problem is that when a header file which appears in a .P file ## is deleted, the dependency causes make to die (because there is ## typically no way to rebuild the header). We avoid this by adding ## dummy dependencies for each header file. Too bad gcc doesn't do ## this for us directly. ## Some versions of gcc put a space before the ':'. On the theory ## that the space means something, we add a space to the output as ## well. hp depmode also adds that space, but also prefixes the VPATH ## to the object. Take care to not repeat it in the output. ## Some versions of the HPUX 10.20 sed can't process this invocation ## correctly. Breaking it into two sed invocations is a workaround. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^\\$//' -e '/^$/d' -e "s|.*$object$||" -e '/:$/d' \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. 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We also remove comment lines; # the IRIX cc adds comments like '#:fec' to the end of the # dependency line. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' \ | tr "$nl" ' ' >> "$depfile" echo >> "$depfile" # The second pass generates a dummy entry for each header file. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' -e 's/$/:/' \ >> "$depfile" else make_dummy_depfile fi rm -f "$tmpdepfile" ;; xlc) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; aix) # The C for AIX Compiler uses -M and outputs the dependencies # in a .u file. In older versions, this file always lives in the # current directory. Also, the AIX compiler puts '$object:' at the # start of each line; $object doesn't have directory information. # Version 6 uses the directory in both cases. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then tmpdepfile1=$dir$base.u tmpdepfile2=$base.u tmpdepfile3=$dir.libs/$base.u "$@" -Wc,-M else tmpdepfile1=$dir$base.u tmpdepfile2=$dir$base.u tmpdepfile3=$dir$base.u "$@" -M fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" do test -f "$tmpdepfile" && break done aix_post_process_depfile ;; tcc) # tcc (Tiny C Compiler) understand '-MD -MF file' since version 0.9.26 # FIXME: That version still under development at the moment of writing. # Make that this statement remains true also for stable, released # versions. # It will wrap lines (doesn't matter whether long or short) with a # trailing '\', as in: # # foo.o : \ # foo.c \ # foo.h \ # # It will put a trailing '\' even on the last line, and will use leading # spaces rather than leading tabs (at least since its commit 0394caf7 # "Emit spaces for -MD"). "$@" -MD -MF "$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each non-empty line is of the form 'foo.o : \' or ' dep.h \'. # We have to change lines of the first kind to '$object: \'. sed -e "s|.*:|$object :|" < "$tmpdepfile" > "$depfile" # And for each line of the second kind, we have to emit a 'dep.h:' # dummy dependency, to avoid the deleted-header problem. sed -n -e 's|^ *\(.*\) *\\$|\1:|p' < "$tmpdepfile" >> "$depfile" rm -f "$tmpdepfile" ;; ## The order of this option in the case statement is important, since the ## shell code in configure will try each of these formats in the order ## listed in this file. A plain '-MD' option would be understood by many ## compilers, so we must ensure this comes after the gcc and icc options. pgcc) # Portland's C compiler understands '-MD'. # Will always output deps to 'file.d' where file is the root name of the # source file under compilation, even if file resides in a subdirectory. # The object file name does not affect the name of the '.d' file. # pgcc 10.2 will output # foo.o: sub/foo.c sub/foo.h # and will wrap long lines using '\' : # foo.o: sub/foo.c ... \ # sub/foo.h ... \ # ... set_dir_from "$object" # Use the source, not the object, to determine the base name, since # that's sadly what pgcc will do too. set_base_from "$source" tmpdepfile=$base.d # For projects that build the same source file twice into different object # files, the pgcc approach of using the *source* file root name can cause # problems in parallel builds. Use a locking strategy to avoid stomping on # the same $tmpdepfile. lockdir=$base.d-lock trap " echo '$0: caught signal, cleaning up...' >&2 rmdir '$lockdir' exit 1 " 1 2 13 15 numtries=100 i=$numtries while test $i -gt 0; do # mkdir is a portable test-and-set. if mkdir "$lockdir" 2>/dev/null; then # This process acquired the lock. "$@" -MD stat=$? # Release the lock. rmdir "$lockdir" break else # If the lock is being held by a different process, wait # until the winning process is done or we timeout. while test -d "$lockdir" && test $i -gt 0; do sleep 1 i=`expr $i - 1` done fi i=`expr $i - 1` done trap - 1 2 13 15 if test $i -le 0; then echo "$0: failed to acquire lock after $numtries attempts" >&2 echo "$0: check lockdir '$lockdir'" >&2 exit 1 fi if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each line is of the form `foo.o: dependent.h', # or `foo.o: dep1.h dep2.h \', or ` dep3.h dep4.h \'. # Do two passes, one to just change these to # `$object: dependent.h' and one to simply `dependent.h:'. sed "s,^[^:]*:,$object :," < "$tmpdepfile" > "$depfile" # Some versions of the HPUX 10.20 sed can't process this invocation # correctly. Breaking it into two sed invocations is a workaround. sed 's,^[^:]*: \(.*\)$,\1,;s/^\\$//;/^$/d;/:$/d' < "$tmpdepfile" \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp2) # The "hp" stanza above does not work with aCC (C++) and HP's ia64 # compilers, which have integrated preprocessors. 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This case will never be run, # since it is checked for above. exit 1 ;; none) exec "$@" ;; *) echo "Unknown depmode $depmode" 1>&2 exit 1 ;; esac exit 0 # Local Variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-time-zone: "UTC0" # time-stamp-end: "; # UTC" # End: ergo-3.8/ergo_release_notes_3_8.txt0000644000175000017500000000131313501645231014315 00000000000000=================================================== Ergo version 3.8 release notes, 2019-06-17 =================================================== The following changes were made compared to the previous version: - Implemented computation of many molecular orbitals around the HOMO/LUMO gap during the recursive expansion. Orbitals are computed without matrix diagonalization. The number of computed occupied and unoccipied eigenvectors (orbitals) is defined by the input options "scf.number_of_occupied_eigenvectors" and "scf.number_of_unoccupied_eigenvectors". Eigenvectors are written to a text file and in a file with a format compatible with the Gabedit program. - Bugfixes and code cleanup. ergo-3.8/basis/0000755000175000017500000000000013501646217010427 500000000000000ergo-3.8/basis/aug-cc-pV(T+d)Z0000644000175000017500000004221513427502153012633 00000000000000$ Basis=aug-cc-pV(T+d)Z $ $ Supported Elements $ Al Si P S Cl Ar $ $ REFERENCES $ Elements References $ -------- ---------- $ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 2944 (2001). $ $ Polarization and/or diffuse functions $ Elements References $ -------- --------- $ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 9244 (2001) $ ************************************************************************ a 13 $ ALUMINUM (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ ALUMINUM Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 16 6 0 205500.00000 0.00006788 -0.00001764 0.00000407 0.00000000 0.00000000 0.00000000 30780.00000 0.00052715 -0.00013720 0.00003166 0.00000000 0.00000000 0.00000000 7006.00000000 0.00276203 -0.00071891 0.00016612 0.00000000 0.00000000 0.00000000 1985.00000000 0.01147280 -0.00301146 0.00069499 0.00000000 0.00000000 0.00000000 649.10000000 0.03981880 -0.01060140 0.00245511 0.00000000 0.00000000 0.00000000 235.00000000 0.11504000 -0.03213450 0.00744598 0.00000000 0.00000000 0.00000000 91.62000000 0.26088700 -0.08031560 0.01882530 0.00000000 0.00000000 0.00000000 37.67000000 0.39638600 -0.15679400 0.03727720 0.00000000 0.00000000 0.00000000 15.91000000 0.28459700 -0.16837600 0.04194960 0.00000000 0.00000000 0.00000000 5.85000000 0.04445830 0.12687900 -0.03543750 0.00000000 0.00000000 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0.00232456 0.39442300 0.00000000 1.00000000 0.00000000 0.05910000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 663.30000000 0.00240448 -0.00065215 0.00000000 0.00000000 0.00000000 156.80000000 0.01921480 -0.00519445 0.00000000 0.00000000 0.00000000 49.98000000 0.08850970 -0.02469380 0.00000000 0.00000000 0.00000000 18.42000000 0.25602000 -0.07281670 0.00000000 0.00000000 0.00000000 7.24000000 0.43692700 -0.13403000 0.00000000 0.00000000 0.00000000 2.92200000 0.35033400 -0.09477420 0.00000000 0.00000000 0.00000000 1.02200000 0.05854950 0.26228900 1.00000000 0.00000000 0.00000000 0.38180000 -0.00458423 0.56466700 0.00000000 0.00000000 0.00000000 0.13010000 0.00226970 0.34125000 0.00000000 1.00000000 0.00000000 0.04190000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.61000000 1.00000000 0.00000000 0.00000000 0.00000000 1.01100000 0.00000000 1.00000000 0.00000000 0.00000000 0.33900000 0.00000000 0.00000000 1.00000000 0.00000000 0.13000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.70600000 1.00000000 0.00000000 0.31200000 0.00000000 1.00000000 a 18 $ ARGON (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ ARGON Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 16 6 0 545000.00000 0.00004558 -0.00001296 0.00000405 0.00000000 0.00000000 0.00000000 81640.00000 0.00035411 -0.00010043 0.00003137 0.00000000 0.00000000 0.00000000 18580.00000 0.00185797 -0.00052958 0.00016565 0.00000000 0.00000000 0.00000000 5261.00000000 0.00776851 -0.00221396 0.00069166 0.00000000 0.00000000 0.00000000 1717.00000000 0.02742320 -0.00796845 0.00249790 0.00000000 0.00000000 0.00000000 619.90000000 0.08238360 -0.02458030 0.00771074 0.00000000 0.00000000 0.00000000 241.60000000 0.20123000 -0.06577980 0.02087140 0.00000000 0.00000000 0.00000000 99.79000000 0.35678100 -0.13794200 0.04439650 0.00000000 0.00000000 0.00000000 43.15000000 0.34956300 -0.20163000 0.06802240 0.00000000 0.00000000 0.00000000 19.14000000 0.11826600 -0.04128340 0.01413500 0.00000000 0.00000000 0.00000000 7.48800000 0.00560190 0.48468000 -0.20748900 0.00000000 0.00000000 0.00000000 3.20500000 0.00048347 0.57922400 -0.42504500 0.00000000 0.00000000 0.00000000 1.19600000 -0.00014809 0.08790830 0.07048550 1.00000000 0.00000000 0.00000000 0.52040000 0.00002920 -0.00727553 0.73362700 0.00000000 0.00000000 0.00000000 0.19540000 -0.00002316 0.00232884 0.39600500 0.00000000 1.00000000 0.00000000 0.06850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 761.80000000 0.00236976 -0.00066721 0.00000000 0.00000000 0.00000000 180.20000000 0.01901990 -0.00532717 0.00000000 0.00000000 0.00000000 57.50000000 0.08808070 -0.02554940 0.00000000 0.00000000 0.00000000 21.24000000 0.25637700 -0.07571970 0.00000000 0.00000000 0.00000000 8.38800000 0.43871100 -0.14113300 0.00000000 0.00000000 0.00000000 3.41600000 0.34756900 -0.09327680 0.00000000 0.00000000 0.00000000 1.20600000 0.05667400 0.28287200 1.00000000 0.00000000 0.00000000 0.45230000 -0.00523882 0.56245000 0.00000000 0.00000000 0.00000000 0.15450000 0.00164376 0.32505900 0.00000000 1.00000000 0.00000000 0.04870000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 5.55100000 1.00000000 0.00000000 0.00000000 0.00000000 1.23500000 0.00000000 1.00000000 0.00000000 0.00000000 0.41200000 0.00000000 0.00000000 1.00000000 0.00000000 0.15500000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.89000000 1.00000000 0.00000000 0.40600000 0.00000000 1.00000000 ergo-3.8/basis/cc-pCV5Z0000755000175000017500000011172213427502153011570 00000000000000$Basis = cc-pCV5Z $Elements supported $H He B C N O F Ne $ $ REFERENCE $H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li : Unofficial set from D. Feller. $B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: Unofficial set from D. Feller. $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $ B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ ************************************************************************ a 1 $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 8 5 0 402.0000000 0.00027900 0.00000000 0.00000000 0.00000000 0.00000000 60.2400000 0.00216500 0.00000000 0.00000000 0.00000000 0.00000000 13.7300000 0.01120100 0.00000000 0.00000000 0.00000000 0.00000000 3.9050000 0.04487800 0.00000000 0.00000000 0.00000000 0.00000000 1.2830000 0.14229900 1.00000000 0.00000000 0.00000000 0.00000000 0.4655000 0.33097900 0.00000000 1.00000000 0.00000000 0.00000000 0.1811000 0.43626900 0.00000000 0.00000000 1.00000000 0.00000000 0.0727900 0.17644000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 4.5160000 1.00000000 0.00000000 0.00000000 0.00000000 1.7120000 0.00000000 1.00000000 0.00000000 0.00000000 0.6490000 0.00000000 0.00000000 1.00000000 0.00000000 0.2460000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.9500000 1.00000000 0.00000000 0.00000000 1.2060000 0.00000000 1.00000000 0.00000000 0.4930000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.5060000 1.00000000 0.00000000 0.8750000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.3580000 1.00000000 a 2 $ HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 8 5 0 1145.0000000 0.00035900 0.00000000 0.00000000 0.00000000 0.00000000 171.7000000 0.00277100 0.00000000 0.00000000 0.00000000 0.00000000 39.0700000 0.01425100 0.00000000 0.00000000 0.00000000 0.00000000 11.0400000 0.05556600 0.00000000 0.00000000 0.00000000 0.00000000 3.5660000 0.16209100 1.00000000 0.00000000 0.00000000 0.00000000 1.2405000 0.33219700 0.00000000 1.00000000 0.00000000 0.00000000 0.4473000 0.41961500 0.00000000 0.00000000 1.00000000 0.00000000 0.1640000 0.18612800 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 10.1530000 1.00000000 0.00000000 0.00000000 0.00000000 3.6270000 0.00000000 1.00000000 0.00000000 0.00000000 1.2960000 0.00000000 0.00000000 1.00000000 0.00000000 0.4630000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 7.6660000 1.00000000 0.00000000 0.00000000 2.6470000 0.00000000 1.00000000 0.00000000 0.9140000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 5.4110000 1.00000000 0.00000000 1.7070000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 3.4300000 1.00000000 a 5 $ BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ BORON Tight (s,p,d,f,g) $ S-TYPE FUNCTIONS 18 10 0 68260.0000000 0.00002400 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 10230.0000000 0.00018500 -0.00003700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2328.0000000 0.00097000 -0.00019600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 660.4000000 0.00405600 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 216.2000000 0.01439900 -0.00292300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 78.6000000 0.04390100 -0.00913800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 30.9800000 0.11305700 -0.02410500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 12.9600000 0.23382500 -0.05475500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 5.6590000 0.35396000 -0.09694300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2.5560000 0.30154700 -0.13748500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.1750000 0.08752100 -0.04456500 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.4249000 0.00281900 0.32434500 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1712000 0.00004300 0.57041400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.0691300 0.00007800 0.24344400 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 6.4110000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 14.5210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 32.8900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 74.4960000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 66.4400000 0.00083800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 15.7100000 0.00640900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 4.9360000 0.02808100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.7700000 0.09215200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.7008000 0.22416400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.2901000 0.36991500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1211000 0.37444100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.0497300 0.13908600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 5.1720000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 13.2250000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 33.8160000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 86.4670000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 2.0100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.7960000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.3160000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1250000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 7.0660000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 19.7210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 55.0420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 1.2150000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.5250000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2270000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.9940000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 33.0900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 1.1240000 1.00000000 0.00000000 0.00000000 0.4610000 0.00000000 1.00000000 0.00000000 24.0200000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.8340000 1.00000000 a 6 $ CARBON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ CARBON Tight (s,p,d,f,g) $ S-TYPE FUNCTIONS 18 10 0 96770.0000000 0.00002500 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 14500.0000000 0.00019000 -0.00004100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 3300.0000000 0.00100000 -0.00021300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 935.8000000 0.00418300 -0.00089700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 306.2000000 0.01485900 -0.00318700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 111.3000000 0.04530100 -0.00996100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 43.9000000 0.11650400 -0.02637500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 18.4000000 0.24024900 -0.06000100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 8.0540000 0.35879900 -0.10682500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 3.6370000 0.29394100 -0.14416600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.6560000 0.07766500 -0.02464420 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.6333000 0.00233300 0.34900900 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.2545000 0.00050500 0.55873700 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1019000 0.00003000 0.22810200 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 9.1850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 20.7950000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 47.0800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 106.5880000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 101.8000000 0.00089100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 24.0400000 0.00697600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 7.5710000 0.03166900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 2.7320000 0.10400600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.0850000 0.24163300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.4496000 0.37194600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1876000 0.35420000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.0760600 0.13156800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 7.6680000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 19.4840000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 49.5100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 125.8040000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 3.1340000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.2330000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.4850000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1910000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 10.0090000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 28.0650000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 78.6950000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 2.0060000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.8380000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 11.6930000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 41.5690000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 1.7530000 1.00000000 0.00000000 0.00000000 0.6780000 0.00000000 1.00000000 0.00000000 32.7800000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.2590000 1.00000000 a 7 $ NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NITROGEN Tight (s,p,d,f,g) $ S-TYPE FUNCTIONS 18 10 0 129200.0000000 0.00002500 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 19350.0000000 0.00019700 -0.00004300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 4404.0000000 0.00103200 -0.00022700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1248.0000000 0.00432500 -0.00095800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 408.0000000 0.01538000 -0.00341600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 148.2000000 0.04686700 -0.01066700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 58.5000000 0.12011600 -0.02827900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 24.5900000 0.24569500 -0.06402000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 10.8100000 0.36137900 -0.11393200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 4.8820000 0.28728300 -0.14699500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2.1950000 0.07017100 -0.00725100 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.8715000 0.00183100 0.36618300 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.3504000 0.00083500 0.54790800 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1397000 -0.00000600 0.21664500 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 12.2750000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 27.8270000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 63.0850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 143.0130000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 147.0000000 0.00089200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 34.7600000 0.00708200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 11.0000000 0.03281600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 3.9950000 0.10820900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.5870000 0.24809400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.6533000 0.37451300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.2686000 0.34841400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1067000 0.12834000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 10.7600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 27.1800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 68.6560000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 173.4250000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 4.6470000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.8130000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.7070000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.2760000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 14.0530000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 39.0810000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 108.6850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 2.9420000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.2040000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4930000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 14.3570000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 52.6900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 2.5110000 1.00000000 0.00000000 0.00000000 0.9420000 0.00000000 1.00000000 0.00000000 41.1200000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.7680000 1.00000000 a 8 $ OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ OXYGEN Tight (s,p,d,f,g) $ S-TYPE FUNCTIONS 18 10 0 164200.0000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 24590.0000000 0.00020500 -0.00004600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 5592.0000000 0.00107600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1582.0000000 0.00452200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 516.1000000 0.01610800 -0.00368800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 187.2000000 0.04908500 -0.01151400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 73.9300000 0.12485700 -0.03043500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 31.2200000 0.25168600 -0.06814700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 13.8100000 0.36242000 -0.12036800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 6.2560000 0.27905100 -0.14826000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2.7760000 0.06355200 0.00990500 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.1380000 0.00106300 0.38428600 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.4600000 0.00114400 0.53680500 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1829000 -0.00004000 0.20268700 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 15.6450000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 35.8740000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 82.2590000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 188.6200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 195.5000000 0.00091800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 46.1600000 0.00738800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 14.5800000 0.03495800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 5.2960000 0.11543100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 2.0940000 0.25680300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.8471000 0.37393800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.3368000 0.34344700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1285000 0.12970600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 14.0490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 35.4460000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 89.4290000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 225.6300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 5.8790000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.3070000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.9050000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.3550000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 16.7030000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 47.3200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 134.0560000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 4.0160000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.5540000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6010000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 17.3540000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 65.5460000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 3.3500000 1.00000000 0.00000000 0.00000000 1.1890000 0.00000000 1.00000000 0.00000000 48.5780000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 2.3190000 1.00000000 a 9 $ FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ FLUORINE Tight (s,p,d,f,g) $ S-TYPE FUNCTIONS 18 10 0 211400.0000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 31660.0000000 0.00020100 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 7202.0000000 0.00105600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2040.0000000 0.00443200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 666.4000000 0.01576600 -0.00368300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 242.0000000 0.04811200 -0.01151300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 95.5300000 0.12323200 -0.03066300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 40.2300000 0.25151900 -0.06957200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 17.7200000 0.36452500 -0.12399200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 8.0050000 0.27976600 -0.15021400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 3.5380000 0.06354500 0.01646000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.4580000 0.00111100 0.39255000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.5887000 0.00125800 0.53216400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.2324000 -0.00003500 0.19652400 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 19.8760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 44.8800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 101.3390000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 228.8240000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 241.9000000 0.00100200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 57.1700000 0.00805400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 18.1300000 0.03804800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 6.6240000 0.12377900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 2.6220000 0.26606000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.0570000 0.37179600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.4176000 0.33289000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1574000 0.12849100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 17.3060000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 43.6630000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 110.1620000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 277.9380000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 7.7600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3.0320000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.1850000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.4630000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 21.7310000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 60.9550000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 170.8900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 5.3980000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0780000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 22.3370000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 82.2900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 4.3380000 1.00000000 0.00000000 0.00000000 1.5130000 0.00000000 1.00000000 0.00000000 49.7270000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 2.9950000 1.00000000 a 10 $ NEON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NEON Tight (s,p,d,f,g) $ S-TYPE FUNCTIONS 18 10 0 262700.0000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 39350.0000000 0.00020000 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 8955.0000000 0.00105000 -0.00024700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2538.0000000 0.00440000 -0.00103800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 829.9000000 0.01564900 -0.00371100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 301.5000000 0.04775800 -0.01159300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 119.0000000 0.12294300 -0.03108600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 50.0000000 0.25248300 -0.07097200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 21.9800000 0.36631400 -0.12726600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 9.8910000 0.27961700 -0.15123100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 4.3270000 0.06165100 0.02466600 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.8040000 0.00093400 0.39961200 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.7288000 0.00136700 0.52661600 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.2867000 -0.00003800 0.19085400 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 24.3130000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 54.6800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 122.9750000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 276.5710000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 299.1000000 0.00103800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 70.7300000 0.00837500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 22.4800000 0.03969300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 8.2460000 0.12805600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 3.2690000 0.27032500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.3150000 0.37096300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.5158000 0.32849900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1918000 0.12758800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 21.3090000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 53.7200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 135.4280000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 341.4140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 9.8370000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3.8440000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.5020000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.5870000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 27.0440000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 75.7500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 212.1760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 7.0900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.7380000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0570000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 28.0290000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 102.5860000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 5.4600000 1.00000000 0.00000000 0.00000000 1.8800000 0.00000000 1.00000000 0.00000000 38.7940000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 3.7760000 1.00000000 ergo-3.8/basis/ECP_pseudo0000644000175000017500000017714213427502153012271 00000000000000********************************************************************** * * * Effective Core Potentials * * Pseudo basis set for core electrons * * * ********************************************************************** ********************************************************************** * Hydrogen atom * ********************************************************************** X 1 * ********************************************************************** * Helium atom * ********************************************************************** X 2 * ********************************************************************** * Lithium atom * * LI, Q=1., SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 * * ECP-SDF-1VE LITHIUM * ********************************************************************** A 3 * 2 2 1 2 1.000000000000 0.000000000000 1 2 1.276000000000 5.786000000000 1 2 1.607000000000 -1.065000000000 * ********************************************************************** * Berylium atom * * BE, Q=2., SEFIT,DF, G.IGEL-MANN, MOL.PHYS. 65, 1321 (1988) * * ECP-SDF-2VE BERYLLIUM * ********************************************************************** A 4 * 2 2 1 2 1.000000000000 0.000000000000 1 2 2.653000000000 13.325000000000 1 2 3.120000000000 -1.574000000000 * ********************************************************************** * Boron atom * * B ECP ECP2MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-3VE BORON * ********************************************************************** A 5 * 3 2 1 2 1.000000000000 0.000000000000 1 2 4.506100000000 23.992960000000 1 2 5.229500000000 -1.766724000000 1 2 0.010800000000 -0.001754000000 * ********************************************************************** * Carbon atom * * C ECP ECP2MWB Q=4., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE CARBON * ********************************************************************** A 6 * 3 2 1 2 1.000000000000 0.000000000000 1 2 6.401052000000 33.121638000000 1 2 7.307747000000 -1.986257000000 1 2 5.961796000000 -9.454318000000 * ********************************************************************** * Nitrogen atom * * N Q=5., ECP ECP2MWB MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE NITROGEN * ********************************************************************** A 7 * 3 2 1 2 1.000000000000 0.000000000000 1 2 7.977232000000 38.533831000000 1 2 10.183854000000 -2.550810000000 1 2 11.559947000000 -2.995545000000 * ********************************************************************** * Oxygen atom * * O ECP ECP2MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE OXYGEN * ********************************************************************** A 8 * 3 2 1 2 1.000000000000 0.000000000000 1 2 10.445670000000 50.771069000000 1 2 18.045174000000 -4.903551000000 1 2 8.164798000000 -3.312124000000 * ********************************************************************** * Fluorine atom * * F, Q=7., MEFIT,WB, M.DOLG, DISSERTATION 1989 (MolPhys 1993) * * ECP-MWB-7VE FLUORINE * ********************************************************************** A 9 * 3 2 1 2 1.000000000000 0.000000000000 2 2 22.350400000000 102.597952000000 2 11.175200000000 19.049663000000 2 2 26.476800000000 -15.143960000000 2 13.238400000000 2.802921000000 1 2 0.031600000000 -0.001863000000 * ********************************************************************** * Neon atom * * Ne,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 * * ECP-MWB-8VE NEON * ********************************************************************** A 10 * 3 2 1 2 1.000000000000 0.000000000000 2 2 31.860162000000 112.525435660000 2 12.362219000000 28.300834540000 2 2 21.508034000000 -11.126585430000 2 12.910447000000 3.387549190000 1 2 0.850385000000 -0.184089210000 * ********************************************************************** * Sodium atom * * NA, Q=1., SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 * * ECP-SDF-1VE SODIUM * ********************************************************************** A 11 * 3 10 1 2 1.000000000000 0.000000000000 1 2 1.378000000000 10.839000000000 1 2 0.663900000000 2.303000000000 1 2 0.924900000000 -1.777000000000 * ********************************************************************** * Magnesium atom * * MG, Q=2, SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 * * ECP-SDF-2VE MAGNESIUM * ********************************************************************** A 12 * 3 10 1 2 1.000000000000 0.000000000000 1 2 1.732000000000 14.676000000000 1 2 1.115000000000 5.175700000000 1 2 1.203000000000 -1.816000000000 * ********************************************************************** * Aluminum atom * ********************************************************************** X 13 * ********************************************************************** * Silicon atom * * SI ECP ECP10MWB Q=4., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE SILICON * ********************************************************************** A 14 * 3 10 1 2 1.000000000000 0.000000000000 1 2 2.713622000000 26.623319000000 1 2 1.966880000000 10.929954000000 1 2 2.710016000000 -4.669412000000 * ********************************************************************** * Phosphorus atom * * P ECP ECP10MWB Q=5., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE PHOSPHORUS * ********************************************************************** A 15 * 3 10 1 2 1.000000000000 0.000000000000 1 2 2.940560000000 26.532261000000 1 2 2.227713000000 11.497210000000 1 2 5.661706000000 -16.772780000000 * ********************************************************************** * Sulphur atom * * S ECP ECP10MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE SULFUR * ********************************************************************** A 16 * 3 10 1 2 1.000000000000 0.000000000000 1 2 3.743892000000 37.974819000000 1 2 3.086087000000 18.790529000000 1 2 4.862414000000 -7.837964000000 * ********************************************************************** * Chlorine atom * * CL, Q=7., MEFIT,WB, Mol Phys 1993 * * M.DOLG, DISSERTATION, Universitaet Stuttgart, 1989. * * ECP-MWB-7VE CHLORINE * ********************************************************************** A 17 * 3 10 1 2 1.000000000000 0.000000000000 2 2 6.394300000000 33.136632000000 2 3.197100000000 16.270728000000 2 2 5.620700000000 24.416993000000 2 2.810300000000 7.683050000000 1 2 5.338100000000 -8.587649000000 * ********************************************************************** * Argon atom * * Ar,Q=8, MEFIT,MWB, * * A.Nicklass, Diplom Thesis, Universitaet Stuttgart, 1990. * * ECP-MWB-8VE ARGON * ********************************************************************** A 18 * 4 10 1 2 1.000000000000 0.000000000000 2 2 10.261721000000 68.667788010000 2 3.952725000000 24.042766290000 2 2 5.392714000000 27.730763310000 2 2.699967000000 4.045459040000 2 2 8.086235000000 -8.137476960000 2 4.016632000000 -1.664528080000 1 2 5.208459000000 -3.400098450000 * ********************************************************************** * Potassium atom * * MWB-9ve-ECP A.Bergner 1990 * * ECP-MWB-9VE POTASSIUM * ********************************************************************** A 19 * 4 10 1 2 1.000000000000 0.000000000000 1 2 6.843806920000 92.252639160000 1 2 4.217857010000 23.498034790000 1 2 6.497536520000 -7.315420420000 1 2 6.123613020000 -3.858319890000 * ********************************************************************** * Calcium atom * * MEFIT WB M. KAUPP 1989, 10ve-ECPs * * M.Kaupp,PvR Schleyer,H.Stoll,H.Preuss, J.Chem.Phys 1991,94,1360. * * ECP-MWB-10VE CALCIUM * ********************************************************************** A 20 * 4 10 1 2 1.000000000000 0.000000000000 2 2 11.231672500000 138.785174300000 2 4.671960020000 16.504244080000 2 2 11.156907300000 83.123664450000 2 4.810141100000 13.502271900000 2 2 13.754728400000 -16.201965200000 2 4.762469790000 -1.132389800000 1 2 12.765845600000 -26.728178070000 * ********************************************************************** * Scandium atom * * SC, Q=11., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-11VE SCANDIUM * ********************************************************************** A 21 * 3 10 1 2 1.000000000000 0.000000000000 2 2 11.500000000000 139.523747000000 2 5.184000000000 15.550151800000 2 2 10.930000000000 83.160469800000 2 4.581000000000 8.651590360000 2 2 13.470000000000 -16.145843000000 2 4.375000000000 -0.525652720000 * ********************************************************************** * Titanium atom * * TI, Q=12, MEFIT,R, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MDF-12VE TITANIUM * ********************************************************************** A 22 * 3 10 1 2 1.000000000000 0.000000000000 2 2 13.010000000000 158.241593000000 2 5.862000000000 17.511823900000 2 2 12.460000000000 95.235126800000 2 5.217000000000 10.047856000000 2 2 15.350000000000 -17.568861200000 2 4.980000000000 -0.587256120000 * ********************************************************************** * Vanadium atom * * V, Q=13., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-13VE VANADIUM * ********************************************************************** A 23 * 3 10 1 2 1.000000000000 0.000000000000 2 2 14.490000000000 179.975131000000 2 6.524000000000 20.967278600000 2 2 14.300000000000 110.695103000000 2 6.021000000000 12.735379500000 2 2 17.480000000000 -18.760118700000 2 5.709000000000 -0.721823220000 * ********************************************************************** * Chromium atom * * CR, Q=14., MEFIT,HF, M.DOLG, J.CHEM.PHYS.86, 866 (1986) * * ECP-MHF-14VE CHROMIUM * ********************************************************************** A 24 * 3 10 1 2 1.000000000000 0.000000000000 2 2 16.390000000000 203.163873000000 2 7.402000000000 25.757197700000 2 2 16.450000000000 126.490042000000 2 6.962000000000 16.721504000000 2 2 19.930000000000 -20.201922000000 2 6.598000000000 -0.939332930000 * ********************************************************************** * Manganese atom * * MN, Q=15., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-15VE MANGANESE * ********************************************************************** A 25 * 3 10 1 2 1.000000000000 0.000000000000 2 2 18.520000000000 228.350222000000 2 8.373000000000 32.302067000000 2 2 18.920000000000 143.986607000000 2 8.017000000000 21.888288900000 2 2 22.720000000000 -21.723501300000 2 7.640000000000 -1.345103620000 * ********************************************************************** * Iron atom * * FE, Q=16., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-16VE IRON * ********************************************************************** A 26 * 3 10 1 2 1.000000000000 0.000000000000 2 2 20.930000000000 255.739998000000 2 9.445000000000 40.465351000000 2 2 21.760000000000 163.312147000000 2 9.178000000000 28.147568100000 2 2 25.900000000000 -23.291918200000 2 8.835000000000 -1.618081090000 * ********************************************************************** * Cobalt atom * * CO, Q=17., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1986) * * ECP-MHF-17VE COBALT * ********************************************************************** A 27 * 3 10 1 2 1.000000000000 0.000000000000 2 2 23.660000000000 285.897590000000 2 10.610000000000 50.457240300000 2 2 25.040000000000 185.022059000000 2 10.440000000000 35.924631200000 2 2 29.540000000000 -24.948768800000 2 10.180000000000 -2.066192290000 * ********************************************************************** * Nickel atom * * NI, Q=18., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-18VE NICKEL * ********************************************************************** A 28 * 3 10 1 2 1.000000000000 0.000000000000 2 2 26.740000000000 319.348892000000 2 11.860000000000 62.508143400000 2 2 28.800000000000 209.588481000000 2 11.790000000000 44.922870900000 2 2 33.700000000000 -26.724425900000 2 11.660000000000 -2.573495510000 * ********************************************************************** * Copper atom * * CU, Q=20., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-19VE COPPER * ********************************************************************** A 29 * 3 10 1 2 1.000000000000 0.000000000000 2 2 30.220000000000 356.958083000000 2 13.190000000000 76.256401500000 2 2 33.130000000000 238.161656000000 2 13.220000000000 55.193706900000 2 2 38.420000000000 -28.623080300000 2 13.260000000000 -3.125770850000 * ********************************************************************** * Zinc atom * * ZN, Q=2., MEFIT,WB J.Comp.Chem.1990,11,1029 * * ECP-MWB-2VE ZINC * ********************************************************************** A 30 * 3 28 1 2 1.000000000000 0.000000000000 2 2 1.498800000000 18.316720000000 2 0.749000000000 -3.405011000000 2 2 1.532800000000 11.464300000000 2 0.787100000000 -1.327391000000 2 2 0.750300000000 1.583946000000 2 0.374800000000 0.333347600000 * ********************************************************************** * Gallium atom * * GA ECP ECP28MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-3VE GALLIUM * ********************************************************************** A 31 * 4 28 1 2 1.000000000000 0.000000000000 1 2 5.215960000000 203.853972000000 1 2 4.308904000000 156.103390000000 1 2 0.496357000000 1.031647000000 1 2 1.715170000000 -10.673735000000 * ********************************************************************** * Germanium atom * * GE ECP ECP28MWB Q=4., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE GERMANIUM * ********************************************************************** A 32 * 4 28 1 2 1.000000000000 0.000000000000 1 2 4.815409000000 149.246579000000 1 2 4.169515000000 132.844335000000 1 2 0.591958000000 1.346154000000 1 2 1.791770000000 -7.044223000000 * ********************************************************************** * Arsenic atom * * AS ECP ECP28MWB Q=5., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE ARSENIC * ********************************************************************** A 33 * 4 28 1 2 1.000000000000 0.000000000000 1 2 3.612625000000 53.965620000000 1 2 3.907926000000 88.949088000000 1 2 1.926467000000 22.420288000000 1 2 1.773434000000 -4.704815000000 * ********************************************************************** * Selenium atom * * SE E CP E CP28MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE SELENIUM * ********************************************************************** A 34 * 3 28 1 2 1.000000000000 0.000000000000 1 2 4.237057000000 79.663345000000 1 2 2.910334000000 31.560993000000 1 2 2.335701000000 30.804610000000 1 2 2.254639000000 -6.546875000000 * ********************************************************************** * Bromine atom * * BR, Q=7., MEFIT,WB, Mol Phys 1993 * * M.DOLG, DISSERTATION 1989, J.Chem.Phys.1989,91,1762 * * ECP-MWB-7VE BROMINE * ********************************************************************** A 35 * 4 28 1 2 1.000000000000 0.000000000000 2 2 5.021800000000 61.513721000000 2 2.510900000000 9.021493000000 2 2 4.281400000000 53.875864000000 2 2.140700000000 4.629402000000 2 2 2.880000000000 20.849677000000 2 1.440000000000 2.965444000000 1 2 2.720700000000 -8.161493000000 * ********************************************************************** * Krypton atom * * Kr,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 * * ECP-MWB-8VE KRYPTON * ********************************************************************** A 36 * 4 28 1 2 1.000000000000 0.000000000000 2 2 5.877718000000 73.915693900000 2 3.084622000000 16.168250800000 2 2 5.164110000000 58.517691010000 2 2.358302000000 8.259100730000 2 2 3.215362000000 33.458227760000 2 1.285008000000 0.677253310000 2 2 4.082869000000 -15.158698590000 2 1.193960000000 -0.174088250000 * ********************************************************************** * Rubidium atom * * MWB-9-VALENZEL.PP W.Kuechle 1989 * * ECP-MWB-9VE RUBIDIUM * ********************************************************************** A 37 * 4 28 1 2 1.000000000000 0.000000000000 2 2 5.036518070000 89.500198220000 2 1.970849630000 0.493761980000 2 2 4.258341190000 58.568974920000 2 1.470709610000 0.431791080000 2 2 3.023127740000 26.224898090000 2 0.650383460000 0.962839500000 2 2 2.823904320000 -8.180093270000 2 1.314681180000 0.471441470000 * ********************************************************************** * Strontium atom * * MWB-10-ve-ECP M. KAUPP 1989 * * M.Kaupp,PvR.Schleyer,H.Stoll,H.Preuss,J.Chem.Phys. 1991,94,1360. * * ECP-MWB-10VE STRONTIUM * ********************************************************************** A 38 * 4 28 1 2 1.000000000000 0.000000000000 2 2 7.400074340000 135.479430010000 2 3.606379110000 17.534463160000 2 2 6.484868170000 88.359709130000 2 3.288052690000 15.394371590000 2 2 4.622840790000 29.888986840000 2 2.246903880000 6.659413990000 1 2 4.633975340000 -15.805992030000 * ********************************************************************** * Yttrium atom * * Y MEFIT,WB Q=11 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-11VE YTTRIUM * ********************************************************************** A 39 * 4 28 1 2 1.000000000000 0.000000000000 2 2 7.488049400000 135.153844120000 2 3.744024700000 15.552441300000 2 2 6.445377200000 87.784991670000 2 3.222688600000 11.564065990000 2 2 4.658447200000 29.701000720000 2 2.329223600000 5.539968470000 2 2 6.584212000000 -19.122198110000 2 3.292106000000 -2.436375430000 * ********************************************************************** * Zirconium atom * * ZR MEFIT,WB Q=12 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-12VE ZIRCONIUM * ********************************************************************** A 40 * 4 28 1 2 1.000000000000 0.000000000000 2 2 8.200000000000 150.267591060000 2 4.089727800000 18.976216500000 2 2 7.110000000000 99.622123720000 2 3.596798000000 14.168733290000 2 2 5.350000000000 35.045123550000 2 2.491821500000 6.111259480000 2 2 7.540000000000 -21.093776050000 2 3.770000000000 -3.080694270000 * ********************************************************************** * Niobium atom * * NB MEFIT,WB Q=28. Theor.Chim.Acta 1990,77,123 * * ECP-MWB-13VE NIOBIUM * ********************************************************************** A 41 * 4 28 1 2 1.000000000000 0.000000000000 2 2 8.900000000000 165.179143490000 2 4.430000000000 21.992974370000 2 2 7.770000000000 111.794414450000 2 3.960000000000 16.633483260000 2 2 6.050000000000 38.112248800000 2 2.840000000000 8.039167270000 2 2 8.490000000000 -22.929549960000 2 4.250000000000 -3.666309860000 * ********************************************************************** * Molybdenum atom * * MO MEFIT,WB Q=14 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-14VE MOLYBDENUM * ********************************************************************** A 42 * 4 28 1 2 1.000000000000 0.000000000000 2 2 9.714593800000 180.103108500000 2 4.680500400000 24.997227910000 2 2 8.142136600000 123.772752310000 2 4.625986300000 19.530228000000 2 2 6.618414800000 48.375022290000 2 3.248751600000 8.892052740000 2 2 9.450000000000 -24.805177070000 2 4.720000000000 -4.153781550000 * ********************************************************************** * Technetium atom * * TC MEFIT,WB Q=15 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-15VE TECHNETIUM * ********************************************************************** A 43 * 4 28 1 2 1.000000000000 0.000000000000 2 2 10.422346200000 195.159165910000 2 5.036516000000 28.092603330000 2 2 8.950449400000 135.284566220000 2 4.854439400000 21.806504300000 2 2 6.945696800000 54.329729420000 2 3.970584900000 11.155067950000 2 2 10.400000000000 -26.562447470000 2 5.200000000000 -4.585680540000 * ********************************************************************** * Ruthenium atom * * RU MEFIT,WB Q=16 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-16VE RUTHENIUM * ********************************************************************** A 44 * 4 28 1 2 1.000000000000 0.000000000000 2 2 11.105269300000 209.822971220000 2 5.414745400000 30.654726420000 2 2 9.771270700000 146.336182280000 2 5.073990800000 24.127877230000 2 2 7.671423100000 67.515896670000 2 4.136564700000 9.870104150000 2 2 11.360000000000 -28.340616270000 2 5.680000000000 -4.944629230000 * ********************************************************************** * Rhodium atom * * RH MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-17VE RHODIUM * ********************************************************************** A 45 * 4 28 1 2 1.000000000000 0.000000000000 2 2 11.720000000000 225.347753530000 2 5.820000000000 32.823188980000 2 2 10.420000000000 158.709411590000 2 5.450000000000 26.444100490000 2 2 8.820000000000 62.758625720000 2 3.870000000000 10.978719470000 2 2 12.310000000000 -30.093455720000 2 6.160000000000 -5.218481920000 * ********************************************************************** * Palladium atom * * PD MEFIT,WB Q=18 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-18VE PALLADIUM * ********************************************************************** A 46 * 4 28 1 2 1.000000000000 0.000000000000 2 2 12.430000000000 240.229040330000 2 6.170759400000 35.171943470000 2 2 11.080000000000 170.417276050000 2 5.829554100000 28.472132870000 2 2 9.510000000000 69.013844880000 2 4.139781100000 11.750861580000 2 2 13.270000000000 -31.929554310000 2 6.630000000000 -5.398216940000 * ********************************************************************** * Silver atom * * AG MEFIT,WB Q=19 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-19VE SILVER * ********************************************************************** A 47 * 4 28 1 2 1.000000000000 0.000000000000 2 2 13.130000000000 255.139364520000 2 6.510000000000 36.866121540000 2 2 11.740000000000 182.181868710000 2 6.200000000000 30.357751480000 2 2 10.210000000000 73.719260870000 2 4.380000000000 12.502117120000 2 2 14.220000000000 -33.689920120000 2 7.110000000000 -5.531120210000 * ********************************************************************** * Cadmium atom * * CD MEFIT,WB Q=20. Theor.Chim.Acta 1990,77,123 * * ECP-MWB-20VE CADMIUM * ********************************************************************** A 48 * 4 28 1 2 1.000000000000 0.000000000000 2 2 13.835868900000 270.009483240000 2 6.857270400000 38.767307980000 2 2 12.404971000000 193.829629390000 2 6.567799500000 31.896525230000 2 2 10.896925300000 79.193647000000 2 4.641164900000 13.230826740000 2 2 15.184795700000 -35.476625550000 2 7.592397800000 -5.617676850000 * ********************************************************************** * Indium atom * * IN ECP ECP46MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-3VE INDIUM * ********************************************************************** A 49 * 4 46 1 2 1.000000000000 0.000000000000 2 2 1.435091000000 29.165219000000 2 0.695805000000 -4.190806000000 2 2 1.440832000000 36.990542000000 2 0.701392000000 -3.365820000000 1 2 0.961236000000 20.000531000000 1 2 0.884369000000 -6.019092000000 * ********************************************************************** * Tin atom * * SN ECP ECP46MWB Q=4., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE TIN * ********************************************************************** A 50 * 4 46 1 2 1.000000000000 0.000000000000 2 2 1.969725000000 67.925347000000 2 0.972375000000 -7.478546000000 2 2 1.999210000000 56.602880000000 2 0.999042000000 -2.161776000000 1 2 0.500361000000 2.576336000000 1 2 1.230880000000 -10.109253000000 * ********************************************************************** * Antimony atom * * SB ECP ECP46MWB Q=5., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE ANTIMONY * ********************************************************************** A 51 * 4 46 1 2 1.000000000000 0.000000000000 2 2 2.491091000000 68.427938000000 2 1.341575000000 -4.398631000000 2 2 2.143864000000 63.965469000000 2 0.585503000000 -0.578726000000 1 2 0.795401000000 7.803661000000 1 2 1.609251000000 -14.517687000000 * ********************************************************************** * Tellerium atom * * TE ECP ECP46MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE TELLURIUM * ********************************************************************** A 52 * 4 46 1 2 1.000000000000 0.000000000000 2 2 2.923794000000 50.083805000000 2 1.152754000000 1.968140000000 2 2 2.603086000000 119.820702000000 2 0.985448000000 -2.039048000000 1 2 1.435019000000 37.757214000000 1 2 1.939270100000 -17.864641000000 * ********************************************************************** * Iodine atom * * I, Q=7., Mol Phys 1993 * * MEFIT,WB, M.DOLG, DISSERTATION 1989 J.Chem.Phys.1989,91,1762 * * ECP-MWB-7VE IODINE * ********************************************************************** A 53 * 4 46 1 2 1.000000000000 0.000000000000 2 2 3.511200000000 83.113863000000 2 1.755600000000 5.201876000000 2 2 2.968800000000 82.811109000000 2 1.484400000000 3.379682000000 2 2 1.906600000000 10.304277000000 2 0.953300000000 7.588032000000 1 2 2.307500000000 -21.477936000000 * ********************************************************************** * Xenon atom * * Xe,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 * * ECP-MWB-8VE XENON * ********************************************************************** A 54 * 4 46 1 2 1.000000000000 0.000000000000 2 2 3.940263000000 122.763829340000 2 2.277264000000 8.308851150000 2 2 3.028373000000 68.823004370000 2 1.394319000000 3.646742230000 2 2 2.122605000000 23.652078540000 2 0.798669000000 3.258441130000 2 2 6.164360000000 -47.703198760000 2 1.542374000000 -6.541139910000 * ********************************************************************** * Cesium atom * * Cs-46-mwb A.Bergner 1990 * * ECP-MWB-9VE CESIUM * ********************************************************************** A 55 * 4 46 1 2 1.000000000000 0.000000000000 1 2 3.320940960000 83.314641080000 1 2 3.473073440000 156.100700610000 1 2 1.233987810000 12.756414600000 1 2 3.123269060000 -28.884309170000 * ********************************************************************** * Barium atom * * MWB-10-VALENZEL.PP M. KAUPP 1989 * * M.Kaupp,PvR Schleyer,H.Stoll,H.Preuss, J.Chem.Phys 1991,94,1360. * * ECP-MWB-10VE BARIUM * ********************************************************************** A 56 * 4 46 1 2 1.000000000000 0.000000000000 2 2 9.526986150000 427.845816060000 2 4.487509930000 204.417530090000 2 2 8.315929780000 293.605863620000 2 4.292217180000 294.193315950000 2 2 5.916108380000 112.550401690000 2 2.874842200000 181.782620810000 1 2 3.589464680000 -33.473174200000 * ********************************************************************** * Lanthanum atom * * LA, MEFIT,WB Q=11. assuming a trivalent la-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE LANTHANUM * ********************************************************************** A 57 * 4 46 1 2 1.000000000000 0.000000000000 2 2 3.309900000000 91.932177000000 2 1.655000000000 -3.788764000000 2 2 2.836800000000 63.759486000000 2 1.418400000000 -0.647958000000 2 2 2.021300000000 36.116173000000 2 1.010700000000 0.219114000000 1 2 0.936600000000 8.592705000000 * ********************************************************************** * Cerium atom * * CE, MEFIT,WB Q=11. assuming a trivalent ce-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE CERIUM * ********************************************************************** A 58 * 4 47 1 2 1.000000000000 0.000000000000 2 2 3.522200000000 95.842155000000 2 1.761100000000 -3.775040000000 2 2 3.017700000000 68.092779000000 2 1.508900000000 -0.966756000000 2 2 2.144300000000 36.381848000000 2 1.072700000000 0.190447000000 1 2 1.162300000000 12.704802000000 * ********************************************************************** * Praseodynium atom * ********************************************************************** X 59 * ********************************************************************** * Neodymium atom * * Nd, MEFIT,WB Q=10. assuming a divalent nd-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE NEODYNIUM * ********************************************************************** A 60 * 4 50 1 2 1.000000000000 0.000000000000 2 2 4.196400000000 122.314966000000 2 2.098200000000 -6.178775000000 2 2 3.530800000000 79.852477000000 2 1.765400000000 -1.544026000000 2 2 2.379700000000 37.226658000000 2 1.189900000000 -0.898127000000 1 2 0.951400000000 7.331006000000 * ********************************************************************** * Promethium atom * ********************************************************************** X 61 * ********************************************************************** * Samarium atom * * Sm, MEFIT,WB Q=10. assuming a divalent sm-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE SAMARIUM * ********************************************************************** A 62 * 4 52 1 2 1.000000000000 0.000000000000 2 2 4.831200000000 153.167043000000 2 2.415600000000 -8.592215000000 2 2 4.061300000000 98.845412000000 2 2.030700000000 -2.655907000000 2 2 2.708300000000 41.022141000000 2 1.354200000000 -1.292004000000 1 2 1.029700000000 7.217476000000 * ********************************************************************** * Europium atom * * Eu, MEFIT,WB Q=10. assuming a divalent eu-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE EUROPIUM * ********************************************************************** A 63 * 4 53 1 2 1.000000000000 0.000000000000 2 2 5.185200000000 172.797896000000 2 2.592600000000 -10.092260000000 2 2 4.358800000000 111.315027000000 2 2.179400000000 -3.402558000000 2 2 2.890200000000 41.867729000000 2 1.445100000000 -1.287433000000 1 2 1.070500000000 7.176158000000 * ********************************************************************** * Gadolinium atom * * GD, MEFIT,WB Q=11. assuming a trivalent gd-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE GADOLINIUM * ********************************************************************** A 64 * 4 53 1 1 1.00000000 0.00000000 2 2 5.026000000000 139.601619000000 2 2.513000000000 -6.879694000000 2 2 4.302200000000 79.873824000000 2 2.151100000000 0.938419000000 2 2 3.001100000000 32.709729000000 2 1.505500000000 1.241952000000 1 2 1.262000000000 8.849776000000 * ********************************************************************** * Terbium atom * * Tb, MEFIT,WB Q=10. assuming a divalent tb-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE TERBIUM * ********************************************************************** A 65 * 4 55 1 2 1.000000000000 0.000000000000 2 2 5.991600000000 226.166240000000 2 2.995800000000 -14.100361000000 2 2 5.034600000000 141.695166000000 2 2.517300000000 -4.965426000000 2 2 3.297700000000 48.981700000000 2 1.648900000000 -2.067529000000 1 2 1.154600000000 7.103860000000 * ********************************************************************** * Dysprosium atom * ********************************************************************** X 66 * ********************************************************************** * Holmium atom * * Ho, MEFIT,WB Q=10. assuming a divalent ho-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE HOLMIUM * ********************************************************************** A 67 * 4 57 1 2 1.000000000000 0.000000000000 2 2 6.975400000000 310.596178000000 2 3.487700000000 -20.099095000000 2 2 5.858800000000 188.411299000000 2 2.929400000000 -7.275582000000 2 2 3.784400000000 58.955765000000 2 1.892200000000 -3.142476000000 1 2 1.243000000000 7.050293000000 * ********************************************************************** * Erbium atom * ********************************************************************** X 68 * ********************************************************************** * Thulium atom * ********************************************************************** X 69 * ********************************************************************** * Ytterbium atom * * YB, MEFIT,WB Q=11. assuming a trivalent yb-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE YTTERBIUM * ********************************************************************** A 70 * 4 59 1 2 1.000000000000 0.000000000000 2 2 7.167400000000 140.926118000000 2 3.583700000000 1.454935000000 2 2 6.146000000000 76.745228000000 2 3.073000000000 7.766207000000 2 2 4.203000000000 46.067636000000 2 2.101500000000 -0.482389000000 1 2 1.550000000000 8.722119000000 * ********************************************************************** * Luthetium atom * * LU, MEFIT,WB Q=11. assuming a trivalent lu-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE LUTHETIUM * ********************************************************************** A 71 * 4 60 1 2 1.000000000000 0.000000000000 2 2 7.631500000000 141.300211000000 2 3.815700000000 3.493950000000 2 2 6.546300000000 76.059248000000 2 3.273100000000 9.440662000000 2 2 4.459700000000 49.091473000000 2 2.229800000000 -0.846410000000 1 2 1.603000000000 8.722955000000 * ********************************************************************** * Hafnium atom * * HF MEFIT,WB Q=12 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-12VE HAFNIUM * ********************************************************************** A 72 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.769959000000 1499.284710730000 2 7.384979400000 40.282101360000 2 2 9.849489500000 397.733005330000 2 4.924744500000 19.316405860000 2 2 6.096756400000 101.329805260000 2 3.048378200000 5.873438210000 1 2 1.785769840000 10.046722510000 * ********************************************************************** * Tantalum atom * * TA MEFIT,WB Q=13 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-13VE TANTALUM * ********************************************************************** A 73 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.546407700000 1345.880647030000 2 7.273203800000 36.766806200000 2 2 9.935565290000 378.425301450000 2 4.967782430000 22.293090860000 2 2 6.347376910000 104.883955710000 2 3.173688460000 8.755848050000 1 2 2.017881110000 12.017960940000 * ********************************************************************** * Tungsten atom * * W MEFIT,WB Q=14 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-14VE TUNGSTEN * ********************************************************************** A 74 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.322856400000 1192.395882260000 2 7.161428100000 32.522933150000 2 2 10.021641100000 359.031967110000 2 5.010820400000 24.030380190000 2 2 6.597997430000 108.301348970000 2 3.298998710000 10.982528270000 1 2 2.258888460000 14.152579470000 * ********************************************************************** * Rhenium atom * * RE MEFIT,WB Q=15 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-15VE RHENIUM * ********************************************************************** A 75 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.099305100000 1038.951572260000 2 7.049652500000 29.561738300000 2 2 10.107716900000 339.543509650000 2 5.053858300000 24.913696460000 2 2 6.848617940000 111.699652750000 2 3.424308970000 12.624329270000 1 2 2.508650590000 16.449852270000 * ********************************************************************** * Osmium atom * * OS MEFIT,WB Q=16 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-16VE OSMIUM * ********************************************************************** A 76 * 4 60 1 2 1.000000000000 0.000000000000 2 2 13.875753900000 885.405719140000 2 6.937876900000 25.967040140000 2 2 10.193792600000 320.083901850000 2 5.096896200000 26.148764930000 2 2 7.099238460000 115.044843130000 2 3.549619230000 13.622574570000 1 2 2.767075100000 18.909457010000 * ********************************************************************** * Iridium atom * * IR MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-17VE IRIDIUM * ********************************************************************** A 77 * 4 60 1 2 1.000000000000 0.000000000000 2 2 13.652202600000 732.269199780000 2 6.826101300000 26.484720870000 2 2 10.279868400000 299.489473570000 2 5.139934100000 26.466233540000 2 2 7.349858970000 124.457594510000 2 3.674929490000 14.035995180000 1 2 3.034071920000 21.531031070000 * ********************************************************************** * Platinum atom * * PT MEFIT,WB Q=18 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-18VE PLATINUM * ********************************************************************** A 78 * 4 60 1 2 1.000000000000 0.000000000000 2 2 13.428651300000 579.223860920000 2 6.714325600000 29.669490620000 2 2 10.365944200000 280.860774220000 2 5.182972100000 26.745382040000 2 2 7.600479490000 120.396444290000 2 3.800239740000 15.810920580000 1 2 3.309568570000 24.314375730000 * ********************************************************************** * Gold atom * * AU MEFIT,WB Q=19. Theor.Chim.Acta 1990,77,123 * * ECP-MWB-19VE GOLD * ********************************************************************** A 79 * 4 60 1 1 1.00000000 0.00000000 2 2 13.205100000000 426.846679200000 2 6.602550000000 37.007082850000 2 2 10.452020000000 261.199580380000 2 5.226010000000 26.962496040000 2 2 7.851100000000 124.790665610000 2 3.925550000000 16.300725730000 2 2 4.789820000000 30.490088900000 2 2.394910000000 5.171073810000 * ********************************************************************** * Mercury atom * * HG MEFIT,WB Q=20 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-20VE MERCURY * ********************************************************************** A 80 * 4 60 1 2 1.000000000000 0.000000000000 2 2 12.981548700000 275.737211740000 2 6.490774400000 49.089212490000 2 2 10.538095800000 241.540073980000 2 5.269047900000 27.396590810000 2 2 8.101720510000 127.867007610000 2 4.050860260000 16.608311510000 1 2 3.885791120000 30.364996430000 * ********************************************************************** * Thallium atom * * Tl,MEFIT,WB,Q=78, * * W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. * * ECP-MWB-3VE THALLIUM * ********************************************************************** A 81 * 4 78 1 2 0.820617000000 -12.270540000000 4 2 10.000000000000 73.186683000000 2 1.977541000000 51.707959000000 2 0.326238000000 -1.016498000000 2 0.820617000000 12.270540000000 3 2 1.032140000000 19.730431000000 2 0.543063000000 -2.962673000000 2 0.820617000000 12.270540000000 3 2 0.709633000000 -3.979439000000 2 0.354817000000 2.772690000000 2 0.820617000000 12.270540000000 2 2 0.689156000000 -4.426786000000 2 0.820617000000 12.270540000000 * ********************************************************************** * Lead atom * * Pb,MEFIT,WB,Q=78, without g-projector * * W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. * * ECP-MWB-4VE LEAD * ********************************************************************** A 82 * 4 78 1 2 1.000000000000 0.000000000000 3 2 9.999911000000 97.587955000000 2 1.456727000000 20.860797000000 2 0.529161000000 -1.873342000000 2 2 1.249013000000 51.719254000000 2 0.678119000000 -7.768209000000 2 2 0.744930000000 2.640822000000 2 0.307446000000 1.300760000000 1 2 0.848699000000 -5.706056000000 * ********************************************************************** * Bismuth atom * # Bi,MEFIT,WB,Q=78, without g-projector * * W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. * * ECP-MWB-5VE BISMUTH * ********************************************************************** A 83 * 4 78 1 2 1.000000000000 0.000000000000 3 2 10.000000000000 122.047401000000 2 1.509835000000 14.031690000000 2 0.161152000000 -0.161988000000 2 2 1.426415000000 51.045868000000 2 0.760490000000 -6.188526000000 2 2 0.780226000000 20.535804000000 2 0.260075000000 -0.136196000000 1 2 0.973608000000 -6.414226000000 * ********************************************************************** * Polonium atom * ********************************************************************** X 84 * ********************************************************************** * Astatine atom * ********************************************************************** X 85 * ********************************************************************** * Radon atom * * Rn,Q=8, MEFIT,MWB, Mol.Phys. 1991,74,1265 * * without g-projector * * ECP-MWB-8VE RADON * ********************************************************************** A 86 * 4 78 1 2 1.000000000000 0.000000000000 3 2 0.922386000000 -5.019005000000 2 1.781915000000 37.036790000000 2 10.804601000000 195.103308000000 2 2 0.724291000000 -1.966481000000 2 1.363860000000 23.464059000000 2 2 0.769400000000 7.483457000000 2 1.538800000000 9.361900000000 1 2 1.213897000000 -6.763150000000 * ********************************************************************** * Francium atom * ********************************************************************** X 87 * ********************************************************************** * Radium atom * ********************************************************************** X 88 * ********************************************************************** * Actinium atom * ********************************************************************** X 89 * ********************************************************************** * Thorium atom * ********************************************************************** X 90 * ********************************************************************** * Protactinium atom * ********************************************************************** X 91 * ********************************************************************** * Uranium atom * ********************************************************************** X 92 * ********************************************************************** * Neptunium atom * ********************************************************************** X 93 * ********************************************************************** * Plutonium atom * ********************************************************************** X 94 * ********************************************************************** * Americum atom * ********************************************************************** X 95 * ********************************************************************** * Curium atom * ********************************************************************** X 96 * ********************************************************************** * Berkelium atom * ********************************************************************** X 97 * ********************************************************************** * Californium atom * ********************************************************************** X 98 * ********************************************************************** * Einsteinium atom * ********************************************************************** X 99 * ********************************************************************** * Fermium atom * ********************************************************************** X 100 * ********************************************************************** * Mendelevium atom * ********************************************************************** X 101 * ********************************************************************** * Nobelium atom * ********************************************************************** X 102 * ********************************************************************** * Lawrencium atom * ********************************************************************** X 103 * ********************************************************************** * Rutherfordium atom * ********************************************************************** X 104 * ********************************************************************** * Hahnium atom * ********************************************************************** X 105 * ********************************************************************** * Seaborgium atom * ********************************************************************** X 106 * ********************************************************************** * Nielsbohrium atom * ********************************************************************** X 107 * ********************************************************************** * Hassium atom * ********************************************************************** X 108 * ********************************************************************** * Meitnerium atom * ********************************************************************** X 109 * **END OF FILE** ergo-3.8/basis/cc-pVTZdenfit0000644000175000017500000002540713427502153012717 00000000000000$jkbas cc-pVTZaux $ $ REFERENCE turbomole webpage: ftp://ftp.chemie.uni-karlsruhe.de/pub/jkbasen a 1 $ HYDROGEN (4s3p2d1f) / [4s3p2d1f] {1111/111/11/1} $ S-TYPE FUNCTIONS 4 0 0 9.5302493327 1.0000000000 1.9174506246 1.0000000000 0.68424049142 1.0000000000 0.28413255710 1.0000000000 $ P-TYPE FUNCTIONS 3 0 0 2.9133232035 1.0000000000 1.2621205398 1.0000000000 0.50199775874 1.0000000000 $ 1 d 2 0 0 2.3135329149 1.0 0.71290724024 1.0 $ 1 f 1 0 0 1.6565726132 1.0 a 5 $ BORON (10s7p5d) / [10s7p5d] {1111111111/1111111/11111} $ S-TYPE FUNCTIONS 10 0 0 441.88913157 1.0 92.069629785 1.0 29.978448517 1.0 11.426330790 1.0 4.3808722439 1.0 2.0594033542 1.0 0.90115717578 1.0 0.52455288939 1.0 0.24634725959 1.0 0.12085805961 1.0 $ P-TYPE FUNCTIONS 7 0 0 229.95115195 1.0 36.381694756 1.0 12.119796695 1.0 3.8441129406 1.0 1.1002761183 1.0 0.39733117993 1.0 0.13514765422 1.0 $ 1 d 5 0 0 9.3643373880 1.0 3.1035657986 1.0 1.2006835120 1.0 0.40829624602 1.0 0.13188304180 1.0 $ 1 f 2 0 0 0.723591244336 1.0 0.261591244336 1.0 $ 1 g 1 0 0 0.552591244336 1.0 a 6 $ CARBON (10s7p5d2f1g) / [10s7p5d2f1g] {1111111111/1111111/11111/11/1} $ S-TYPE FUNCTIONS 10 0 0 1113.9867719 1.0 369.16234180 1.0 121.79275232 1.0 48.127114540 1.0 20.365074004 1.0 8.0883596856 1.0 2.5068656570 1.0 1.2438537380 1.0 0.48449899601 1.0 0.19185160296 1.0 $ P-TYPE FUNCTIONS 7 0 0 102.99176249 1.0 28.132594009 1.0 9.8364318173 1.0 3.3490544980 1.0 1.4947618613 1.0 0.57690108899 1.0 0.20320063291 1.0 $ 1 d 5 0 0 10.594068356 1.0 3.5997195366 1.0 1.3355691094 1.0 0.51949764954 1.0 0.19954125200 1.0 $ 1 f 2 0 0 1.194866338369 1.0 0.4158663383690 1.0 $ 1 g 1 0 0 0.858866338369 1.0 a 7 $ NITROGEN (10s7p5d2f1g) / [10s7p5d2f1g] {1111111111/1111111/11111/11/1} $ S-TYPE FUNCTIONS 10 0 0 1102.8622453 1.0 370.98041153 1.0 136.73555938 1.0 50.755871924 1.0 20.535656095 1.0 7.8318737184 1.0 3.4784063855 1.0 1.4552856603 1.0 0.63068989071 1.0 0.27276596483 1.0 $ P-TYPE FUNCTIONS 7 0 0 93.540954073 1.0 29.524019527 1.0 10.917502987 1.0 4.3449288991 1.0 1.8216912640 1.0 0.75792424494 1.0 0.28241469033 1.0 $ 1 d 5 0 0 16.419378926 1.0 5.0104049385 1.0 1.9793971884 1.0 0.78495771518 1.0 0.28954065963 1.0 $ 1 f 2 0 0 1.79354239843 1.0 0.60854239843 1.0 $ 1 g 1 0 0 1.23254239843 1.0 a 8 $ OXYGEN (10s7p5d2f1g) / [10s7p5d2f1g] {1111111111/1111111/11111/11/1} $ S-TYPE FUNCTIONS 10 0 0 1517.8667506 1.0 489.67952008 1.0 176.72118665 1.0 63.792233137 1.0 25.366499130 1.0 9.9135491200 1.0 4.4645306584 1.0 1.8017743661 1.0 0.80789710965 1.0 0.33864326862 1.0 $ P-TYPE FUNCTIONS 7 0 0 120.16030921 1.0 34.409622474 1.0 12.581148610 1.0 5.0663824249 1.0 2.0346927092 1.0 0.86092967212 1.0 0.36681356726 1.0 $ 1 d 5 0 0 19.043062805 1.0 5.8060381104 1.0 2.1891841580 1.0 0.87794613558 1.0 0.35623646700 1.0 $ 1 f 2 0 0 2.49391478813500000000 1.0 .82491478813500000000 1.0 $ 1 g 1 0 0 1.60791478813500000000 1.0 a 9 $ FLUORINE $ f (10s7p5d2f1g) / [10s7p5d2f1g] {1111111111/1111111/11111/11/1} $ S-TYPE FUNCTIONS 10 0 0 1885.0661216 1.0 623.75582297 1.0 227.92405029 1.0 82.184178773 1.0 32.628937583 1.0 12.783279578 1.0 5.6589257943 1.0 2.3208306681 1.0 1.0191520908 1.0 0.42196699118 1.0 $ P-TYPE FUNCTIONS 7 0 0 153.72069768 1.0 45.390450866 1.0 16.785845772 1.0 6.7293857800 1.0 2.6694607033 1.0 1.1049787101 1.0 0.45727703601 1.0 $ 1 d 5 0 0 24.869685349 1.0 7.5554441579 1.0 2.8268499237 1.0 1.1123341279 1.0 0.43877754231 1.0 $ 1 f 2 0 0 3.33539640054000000000 1.0 1.08339640054000000000 1.0 $ 1 g 1 0 0 2.14539640054000000000 1.0 a 13 $ ALUMINIUM $ al (13s11p9d) / [13s11p9d] {1111111111111/11111111111/111111111} $ S-TYPE FUNCTIONS 13 0 0 3155.1928168 1.0 804.81824843 1.0 278.28716279 1.0 106.73947034 1.0 44.726054551 1.0 19.985981625 1.0 8.2139836406 1.0 4.1826731629 1.0 2.0606294398 1.0 1.1394540102 1.0 0.35321611272 1.0 0.21512052497 1.0 0.091001117213 1.0 $ P-TYPE FUNCTIONS 11 0 0 472.16397028 1.0 132.20329132 1.0 50.460166539 1.0 21.131124313 1.0 10.457955077 1.0 4.9925589436 1.0 2.4609220820 1.0 1.0708266153 1.0 0.41862242427 1.0 0.24418454353 1.0 0.11824752523 1.0 $ D-TYPE FUNCTIONS 9 0 0 95.374390967 1.0 31.137715102 1.0 13.032465301 1.0 6.0372010623 1.0 2.9357329960 1.0 1.4175558590 1.0 0.53387157197 1.0 0.25545669081 1.0 0.10843455615 1.0 $ F-TYPE FUNCTIONS 3 0 0 1.371889973133925 1.0 .16796856375255 1.0 .39196856375255 1.0 $ G-TYPE FUNCTIONS 1 0 0 .30296856375255 1.0 a 14 $ SILICON $ si (13s11p9d3f1g) / [13s11p9d3f1g] {1111111111111/11111111111/111111111/111/1} $ S-TYPE FUNCTIONS 13 0 0 3966.7823006 1.0 913.65240130 1.0 309.47572532 1.0 121.48371896 1.0 51.949842541 1.0 22.531415259 1.0 8.6118544488 1.0 4.0353794583 1.0 1.5605354258 1.0 0.82658343937 1.0 0.48403471116 1.0 0.28757870174 1.0 0.13188187610 1.0 $ P-TYPE FUNCTIONS 11 0 0 629.30680737 1.0 255.71500914 1.0 109.29630664 1.0 45.943769765 1.0 19.784226943 1.0 9.7746090299 1.0 4.6426781657 1.0 2.0449974109 1.0 0.82208144153 1.0 0.40978741460 1.0 0.18451465956 1.0 $ 1 d 9 0 0 181.67344614 1.0 59.654414923 1.0 25.353983605 1.0 11.718973530 1.0 5.4455778078 1.0 2.4659440013 1.0 1.0365292729 1.0 0.41097001308 1.0 0.16950067844 1.0 $ 1 f 3 0 0 1.9560745621690000000 1.0 .23687844633400000000 1.0 .55887844633400000000 1.0 $ 1 g 1 0 0 .41387844633400000000 1.0 a 15 $ PHOSPHORUS $ p (13s11p9d3f1g) / [13s11p9d3f1g] {1111111111111/11111111111/111111111/111/1} $ S-TYPE FUNCTIONS 13 0 0 5107.3657113 1.0 1086.7632676 1.0 350.63674043 1.0 136.65708750 1.0 58.992208540 1.0 25.652124180 1.0 9.8584341771 1.0 4.6827641188 1.0 1.9275606994 1.0 1.0059954069 1.0 0.58812473497 1.0 0.34131983819 1.0 0.18002999045 1.0 $ P-TYPE FUNCTIONS 11 0 0 575.56255465 1.0 162.64036130 1.0 62.433891596 1.0 26.387393492 1.0 13.077885117 1.0 6.2324334253 1.0 2.6964171970 1.0 1.5942218913 1.0 0.88999472624 1.0 0.48955078641 1.0 0.23083290253 1.0 $ 1 d 9 0 0 202.19451071 1.0 60.141584369 1.0 24.116762870 1.0 11.029586263 1.0 5.3635229003 1.0 2.6589552243 1.0 1.1768422272 1.0 0.49537300028 1.0 0.21042978214 1.0 $ 1 f 3 0 0 2.6399317553 1.0 .31826621581550000000 1.0 .75426621581550000000 1.0 $ 1 g 1 0 0 .55426621581550000000 1.0 a 16 $ SULFUR $ s (13s11p9d3f1g) / [13s11p9d3f1g] {1111111111111/11111111111/111111111/111/1} $ S-TYPE FUNCTIONS 13 0 0 6402.4580816 1.0 1704.9249408 1.0 598.09038904 1.0 225.90920364 1.0 94.426261909 1.0 37.222420840 1.0 18.259106532 1.0 8.7937857291 1.0 4.4619424717 1.0 2.2735987703 1.0 0.78075394724 1.0 0.48191153763 1.0 0.21573555055 1.0 $ P-TYPE FUNCTIONS 11 0 0 796.16481618 1.0 226.17928266 1.0 85.598645757 1.0 36.268978384 1.0 16.325207000 1.0 7.6145421568 1.0 3.3388129956 1.0 1.8665221526 1.0 0.94025159837 1.0 0.51521255747 1.0 0.26318380469 1.0 $ 1 d 9 0 0 190.55658672 1.0 60.346801430 1.0 25.141967063 1.0 12.146768196 1.0 6.2993488132 1.0 3.0706106656 1.0 1.2911977798 1.0 0.56678602865 1.0 0.24192419172 1.0 $ 1 f 3 0 0 3.3096133 1.0 .39560380031500000000 1.0 .94560380031500000000 1.0 $ 1 g 1 0 0 .68360380031500000000 1.0 a 17 $CHLORINE $ cl (13s11p9d3f1g) / [13s11p9d3f1g] {1111111111111/11111111111/111111111/111/1} $ S-TYPE FUNCTIONS 13 0 0 7082.7970581 1.0 2109.3095076 1.0 768.41281873 1.0 284.79255416 1.0 116.55331731 1.0 46.394820985 1.0 21.956303390 1.0 9.9930272138 1.0 4.7199459556 1.0 2.6573396159 1.0 1.0813481129 1.0 0.53154679199 1.0 0.23367039059 1.0 $ P-TYPE FUNCTIONS 11 0 0 973.73528509 1.0 278.99109347 1.0 105.88644516 1.0 45.231846876 1.0 20.289166152 1.0 9.5829383791 1.0 4.4641678563 1.0 2.3625612120 1.0 1.1491964243 1.0 0.60310217244 1.0 0.30590911334 1.0 $ 1 d 9 0 0 204.38030063 1.0 63.693893315 1.0 25.726668979 1.0 11.602467273 1.0 5.4574541509 1.0 2.8838397619 1.0 1.3394023625 1.0 0.61649222177 1.0 0.27470143212 1.0 $ 1 f 3 0 0 4.2040664 1.0 1.20116183076000000000 1.0 .49916183076000000000 1.0 $ 1 g 1 0 0 .86116183076000000000 1.0 ergo-3.8/basis/Turbomole-QZVP0000644000175000017500000052152013427502153013042 00000000000000$ Basis = Turbomole-QZVP $ $ Supported Elements $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (7s) -> [4s] $ # polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 7 4 0 190.69169 0.00070815 0.00000000 0.00000000 0.00000000 28.605532 0.00546788 0.00000000 0.00000000 0.00000000 6.5095943 0.02796661 0.00000000 0.00000000 0.00000000 1.8412455 0.10764538 0.00000000 0.00000000 0.00000000 .59853725 0.00000000 1.00000000 0.00000000 0.00000000 .21397624 0.00000000 0.00000000 1.00000000 0.00000000 .08031629 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 2.2920000 1.00000000 0.00000000 0.00000000 0.8380000 0.00000000 1.00000000 0.00000000 0.2920000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.0620000 1.00000000 0.00000000 0.6620000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.3970000 1.00000000 a 2 $ HELIUM (8s) -> [4s] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 8 4 0 1144.6470809 0.00035862 0.00000000 0.00000000 0.00000000 171.64596667 0.00277254 0.00000000 0.00000000 0.00000000 39.066056254 0.01424189 0.00000000 0.00000000 0.00000000 11.051401989 0.05545735 0.00000000 0.00000000 0.00000000 3.5725574473 0.16170512 0.00000000 0.00000000 0.00000000 1.2429415962 0.00000000 0.33177884 0.00000000 0.00000000 .44807668730 0.00000000 0.00000000 0.42014033 0.00000000 .16411579128 0.00000000 0.00000000 0.00000000 0.18652273 $ P-TYPE FUNCTIONS 3 3 0 5.9940000 1.00000000 0.00000000 0.00000000 1.7450000 0.00000000 1.00000000 0.00000000 0.5600000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.2990000 1.00000000 0.00000000 1.2230000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.6800000 1.00000000 a 3 $ LITHIUM (15s,5p) -> [6s,3p] $ diffuse: R.A./F.Weigend 05/03 (d,f: roughly abs(EMP2(Li2,valence))=Max) $ (p: Huzinaga, PSD16,p25) $ S-TYPE FUNCTIONS 15 6 0 14853.977085 0.00004271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2225.2236477 0.00033235 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 504.88739008 0.00175184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.45847548 0.00734780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.315599580 0.02589984 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.655335474 0.07667068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.4331186199 0.18276076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.6027043858 0.32655434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0897245405 0.37000430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.4236595971 0.00000000 0.11120988 0.00000000 0.00000000 0.00000000 0.00000000 1.2356394990 0.00000000 0.79987336 0.00000000 0.00000000 0.00000000 0.00000000 0.4606747060 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0966171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0459154523 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0211400487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 3.2605109206 0.00865047 0.00000000 0.00000000 0.00000000 0.6500304312 0.04761412 0.00000000 0.00000000 0.00000000 0.1694167107 0.21001138 0.00000000 0.00000000 0.00000000 0.5573234377 0.00000000 1.00000000 0.00000000 0.00000000 0.2048995924 0.00000000 0.00000000 1.00000000 0.00000000 3.3270000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.230 1.00000000 0.00000000 0.0757 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.135 1.0 a 4 $ BERYLLIUM (15s) -> [7s] $ # R.A./F.Weigend 04/03 (d,f:abs(EMP2,valence)=Max, p:abs(EMP2,core+valence)=max) $ S-TYPE FUNCTIONS 15 7 0 29646.704407 0.00003794 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4428.7614354 0.00029605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1005.4701332 0.00155725 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 284.15339578 0.00653232 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 92.504356461 0.02311686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 33.311016058 0.06945852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.911553314 0.17014371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.2665497361 0.31682711 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 22.995386380 0.00000000 0.08179112 0.00000000 0.00000000 0.00000000 0.00000000 0.0 6.6236354176 0.00000000 0.80000038 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2289595003 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.9530243345 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.2465160244 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1015389532 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0415513746 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 7 4 0 14.099789445 0.00385089 0.00000000 0.00000000 0.00000000 3.1803188482 0.02415238 0.00000000 0.00000000 0.00000000 0.9048922050 0.09792693 0.00000000 0.00000000 0.00000000 0.3041158551 0.29470380 0.00000000 0.00000000 0.00000000 0.1130260666 0.00000000 1.00000000 0.00000000 0.00000000 0.0428317337 0.00000000 0.00000000 1.00000000 0.00000000 6.4000000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.3600000000 1.00000000 0.00000000 0.0900000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.29 1.0 a 5 $ BORON (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 46447.667056 0.00003839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 6957.6889042 0.00029837 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1583.4428403 0.00156455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 448.46601009 0.00654777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 146.28639262 0.02313901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 52.784386084 0.06961580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 20.519396170 0.17119637 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 8.4185659258 0.31913192 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.510018312 0.00000000 0.07899062 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.541854005 0.00000000 0.78926384 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3.6004091387 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 1.5617023749 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.4499737078 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1807523024 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0715966963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 72.240462760 0.00086539 0.00000000 0.00000000 0.00000000 16.807707208 0.00687621 0.00000000 0.00000000 0.00000000 5.2259410747 0.03097669 0.00000000 0.00000000 0.00000000 1.8508350671 0.10432358 0.00000000 0.00000000 0.00000000 0.7220678266 0.26164138 0.00000000 0.00000000 0.00000000 0.2949101806 0.00000000 1.00000000 0.00000000 0.00000000 0.1220114184 0.00000000 0.00000000 1.00000000 0.00000000 0.0498653936 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.1100000 1.00000000 0.00000000 0.00000000 0.4020000 0.00000000 1.00000000 0.00000000 0.1450000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.8820000 1.00000000 0.00000000 0.3110000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.6730000 1.00000000 a 6 $ CARBON (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 67025.071029 0.00003874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10039.986538 0.00030108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2284.9316911 0.00157879 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 647.14122130 0.00660871 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 211.09472335 0.02336712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 76.177643862 0.07042072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 29.633839163 0.17360345 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.187785081 0.32292306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 53.026006299 0.00000000 0.07489740 0.00000000 0.00000000 0.00000000 0.00000000 0.0 15.258502776 0.00000000 0.76136221 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.2403957464 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2905022379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.6967328301 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.2759933736 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1073988439 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 105.12555082 0.00084648 0.00000000 0.00000000 0.00000000 24.884461066 0.00662740 0.00000000 0.00000000 0.00000000 7.8637230826 0.03012039 0.00000000 0.00000000 0.00000000 2.8407001835 0.09995144 0.00000000 0.00000000 0.00000000 1.1227137335 0.23826299 0.00000000 0.00000000 0.00000000 0.4605072556 0.00000000 1.00000000 0.00000000 0.00000000 0.1893753091 0.00000000 0.00000000 1.00000000 0.00000000 0.0759837916 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.8480000 1.00000000 0.00000000 0.00000000 0.6490000 0.00000000 1.00000000 0.00000000 0.2280000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.4190000 1.00000000 0.00000000 0.4850000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.0110000 1.00000000 a 7 $ NITROGEN (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 90726.889210 0.00003926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13590.528801 0.00030513 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3092.9883781 0.00160006 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 875.99876362 0.00669829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 285.74469982 0.02369008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 103.11913417 0.07145541 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 40.128556777 0.17632775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 16.528095704 0.32677593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 69.390960983 0.00000000 0.08005209 0.00000000 0.00000000 0.00000000 0.00000000 0.0 20.428200596 0.00000000 0.78268064 0.00000000 0.00000000 0.00000000 0.00000000 0.0 7.1292587972 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 3.1324304893 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.9875577872 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.3876572131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1490988308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 150.05742670 -0.00086216 0.00000000 0.00000000 0.00000000 35.491599483 -0.00685713 0.00000000 0.00000000 0.00000000 11.247864223 -0.03179569 0.00000000 0.00000000 0.00000000 4.0900305195 -0.10537397 0.00000000 0.00000000 0.00000000 1.6220573146 -0.24519708 0.00000000 0.00000000 0.00000000 0.6644226153 0.00000000 1.00000000 0.00000000 0.00000000 0.2709977007 0.00000000 0.00000000 1.00000000 0.00000000 0.1068874998 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.8370000 1.00000000 0.00000000 0.00000000 0.9680000 0.00000000 1.00000000 0.00000000 0.3350000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.0270000 1.00000000 0.00000000 0.6850000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.4270000 1.00000000 a 8 $ OXYGEN (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 116506.46908 0.00004038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 17504.349724 0.00031255 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3993.4513230 0.00163415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1133.0063186 0.00682832 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 369.99569594 0.02412441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 133.62074349 0.07273021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 52.035643649 0.17934430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 21.461939313 0.33059589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 89.835051252 0.00000000 0.09646865 0.00000000 0.00000000 0.00000000 0.00000000 0.0 26.428010844 0.00000000 0.94117481 0.00000000 0.00000000 0.00000000 0.00000000 0.0 9.2822824649 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.0947728533 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.3255349078 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.5187723079 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1977267645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 191.15255810 0.00251157 0.00000000 0.00000000 0.00000000 45.233356739 0.02003924 0.00000000 0.00000000 0.00000000 14.353465922 0.09360906 0.00000000 0.00000000 0.00000000 5.2422371832 0.30618127 0.00000000 0.00000000 0.00000000 2.0792418599 0.67810501 0.00000000 0.00000000 0.00000000 0.8428237142 0.00000000 1.00000000 0.00000000 0.00000000 0.3361769489 0.00000000 0.00000000 1.00000000 0.00000000 0.1286399797 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.7750000 1.00000000 0.00000000 0.00000000 1.3000000 0.00000000 1.00000000 0.00000000 0.4440000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.6660000 1.00000000 0.00000000 0.8590000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.8460000 1.00000000 a 9 $ FLUORINE (15s,8p) -> [7s,4p] $ polarization functions of cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 132535.97345 0.00004739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 19758.112588 0.00037070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4485.1996947 0.00194508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1273.8151020 0.00805733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 418.93831236 0.02799288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 152.55721985 0.08273512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 59.821524823 0.19854169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 24.819076932 0.34860632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 100.74446673 0.00000000 0.10505069 0.00000000 0.00000000 0.00000000 0.00000000 0.0 30.103728290 0.00000000 0.94068472 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.814283272 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.8172886770 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.6559334213 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.6489351958 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.2477810455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 240.96654114 0.00303899 0.00000000 0.00000000 0.00000000 57.020699781 0.02435774 0.00000000 0.00000000 0.00000000 18.126952120 0.11442926 0.00000000 0.00000000 0.00000000 6.6457404621 0.37064660 0.00000000 0.00000000 0.00000000 2.6375722892 0.79791552 0.00000000 0.00000000 0.00000000 1.0638217200 0.00000000 1.00000000 0.00000000 0.00000000 0.4193256275 0.00000000 0.00000000 1.00000000 0.00000000 0.1574758830 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 5.0140000 1.00000000 0.00000000 0.00000000 1.7250000 0.00000000 1.00000000 0.00000000 0.5860000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 3.5620000 1.00000000 0.00000000 1.1480000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.3760000 1.00000000 a 10 $ NEON (15s,9p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 160676.27955 0.00004739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 23953.195039 0.00037070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5437.5063711 0.00194508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1544.2741024 0.00805733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 507.88814269 0.02799288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 184.94847750 0.08273512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 72.522952039 0.19854169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 30.088713575 0.34860632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 120.68434940 0.00000000 0.10400597 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.074294857 0.00000000 0.91999989 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13.052091210 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.7974783353 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.0478626895 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.8021457199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.3054867221 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 9 4 0 498.43397466 0.00043118 0.00000000 0.00000000 0.00000000 118.14109217 0.00362064 0.00000000 0.00000000 0.00000000 38.032529735 0.01824534 0.00000000 0.00000000 0.00000000 14.183731950 0.06513304 0.00000000 0.00000000 0.00000000 5.7864190721 0.16708915 0.00000000 0.00000000 0.00000000 2.4599622160 0.29268020 0.00000000 0.00000000 0.00000000 1.0421999498 0.00000000 1.00000000 0.00000000 0.00000000 0.4298774892 0.00000000 0.00000000 1.00000000 0.00000000 0.1688970845 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 6.4710000 1.00000000 0.00000000 0.00000000 2.2130000 0.00000000 1.00000000 0.00000000 0.7470000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 4.6570000 1.00000000 0.00000000 1.5240000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.9830000 1.00000000 a 11 $ SODIUM (20s,12p) -> [9s,5p] $ # R.A./F.Weigend 04/03 (derived from P(4d2f),steep 2d1f -> 1d) $ S-TYPE FUNCTIONS 20 9 0 379852.20081 0.00002067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 56886.006378 0.00016070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12942.701838 0.00084463 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3664.3017904 0.00355190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1194.7417499 0.01275403 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 430.98192917 0.03989546 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 167.83169424 0.10720154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 69.306669040 0.23339517 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 29.951170886 0.36333077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 13.380791097 0.30544771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 121.74011283 0.00000000 0.03614243 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 37.044143387 0.00000000 0.28820962 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 13.995422624 0.00000000 0.79337385 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.9827797428 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.4830455118 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.0452506187 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.4387564038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.0655956332 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.0305619251 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0155090640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 6 0 690.77627017 0.00037479 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 163.82806121 0.00317754 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.876460769 0.01633358 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.812270493 0.05975490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.1320378784 0.15879329 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.4969068377 0.29049363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.5117244146 0.36368131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.6447929491 0.28195867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2614582331 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1170472612 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0404947477 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0156667074 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0520000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.90 1.00000000 0.00000000 0.00000000 0.230 0.00000000 1.00000000 0.00000000 0.0757 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.135 1.00000000 a 12 $ MAGNESIUM (20s,12p) -> [9s,5p] $ # R.A./F.Weigend 04/03 (derived from 5d2f) $ S-TYPE FUNCTIONS 20 9 0 605967.78753 0.00001443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 90569.094692 0.00011250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20574.252844 0.00059265 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5818.6284865 0.00249888 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1895.6296075 0.00902308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 683.45941021 0.02857992 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 266.18219762 0.07906445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 110.11220010 0.18269338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 47.777041234 0.32157194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 21.542166149 0.35028259 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 174.12136378 0.00000000 0.02293111 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 53.484972498 0.00000000 0.19151778 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20.500213307 0.00000000 0.61155711 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 9.8056826922 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.5402989348 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.5450850046 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.6654019543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.1435543907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.0666246735 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0297726483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 7 0 893.20460829 0.00034958 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 211.78258286 0.00298119 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 68.443200537 0.01551785 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 25.727265349 0.05757866 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.606634281 0.15610308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4.5934126484 0.29230913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.0100469807 0.37219024 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.8738484154 0.27578089 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.3561507667 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.1899595436 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.0745801357 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.0292216413 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1891479620 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0537687552 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 4 4 0 3.81 1.00000000 0.00000000 0.00000000 0.00000000 0.65 0.00000000 1.00000000 0.00000000 0.00000000 0.20 0.00000000 0.00000000 1.00000000 0.00000000 0.052 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.16 1.0 a 13 $ ALUMINUM (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 754550.78265 0.00001342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 112999.38922 0.00010433 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 25715.831759 0.00054842 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 7283.6030283 0.00230891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2376.0008796 0.00833100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 857.65468087 0.02641796 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 334.38922598 0.07344365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 138.48504731 0.17184039 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 60.150368808 0.31041980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 27.127610860 0.35669191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 225.36500065 0.00000000 0.02152204 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 69.341968124 0.00000000 0.18531780 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 26.619335712 0.00000000 0.63533181 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12.349420671 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4.5878785994 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.0571338103 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.9086454940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.2422698804 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.1124813687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0481564928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 1489.6119522 0.00020177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 353.01399267 0.00175081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.40764069 0.00944247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.312186111 0.03686800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.027322216 0.10892874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.9675432403 0.23265901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6090399541 0.34643587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.6456081630 0.33440810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.731187489 0.00000000 0.01782307 0.00000000 0.00000000 0.00000000 0.00000000 1.2553083630 0.00000000 -0.59991264 0.00000000 0.00000000 0.00000000 0.00000000 0.7363553428 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2468646556 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0948219718 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0362141657 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.97000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43700000 0.00000000 1.00000000 0.00000000 0.00000000 0.19500000 0.00000000 0.00000000 1.00000000 0.00000000 0.08000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.15400000 1.00000000 0.00000000 0.40100000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.35700000 1.00000000 a 14 $ SILICON (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 918070.69565 0.00001266 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 137485.25386 0.00009841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 31287.772714 0.00051731 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 8861.6105697 0.00217854 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2890.6943156 0.00786569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1043.4063979 0.02498755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 406.80160276 0.06976182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 168.48360207 0.16473363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 73.185628823 0.30285603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 32.998485420 0.36007260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 278.78751325 0.00000000 0.02018546 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 85.910228722 0.00000000 0.17720407 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 32.992604031 0.00000000 0.63587861 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 15.033693254 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.7257514773 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.6146521029 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.1757833152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.3543233087 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.1624833581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0683324572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 1775.8850516 0.00020187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 420.83786849 0.00175443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.42290243 0.00950395 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.700991737 0.03732574 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.559456002 0.11085396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.5559200095 0.23756407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.3529819473 0.35295784 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0096964381 0.32885932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.418153780 0.00000000 0.02585882 0.00000000 0.00000000 0.00000000 0.00000000 1.9076417796 0.00000000 -0.59874866 0.00000000 0.00000000 0.00000000 0.00000000 0.9233722159 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3451572037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1365683476 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0529870606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.64500000 1.00000000 0.00000000 0.00000000 0.00000000 0.60800000 0.00000000 1.00000000 0.00000000 0.00000000 0.27200000 0.00000000 0.00000000 1.00000000 0.00000000 0.11300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.21200000 1.00000000 0.00000000 0.54100000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.46100000 1.00000000 a 15 $ PHOSPHORUS (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1090561.7138 0.00001214 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 163316.39461 0.00009440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 37166.607451 0.00049622 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 10526.880945 0.00209000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3433.9976028 0.00754892 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1239.5360480 0.02401042 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 483.27456199 0.06723147 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 200.16911586 0.15978670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 86.960394829 0.29735907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 39.211283369 0.36187172 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 336.75883662 0.00000000 0.01915472 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 103.72179793 0.00000000 0.17134079 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 39.771861240 0.00000000 0.63689656 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 17.888612952 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 6.9644556879 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.2198092087 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.4669943979 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.4776543753 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.2163778924 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0902358943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2019.6711374 0.00021359 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 478.60125090 0.00185688 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 155.14942504 0.01007069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.816356575 0.03960515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.544512785 0.11736069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.883571061 0.24950541 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.9624791285 0.36421288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.3002912343 0.31764127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 59.371345016 0.00000000 -0.03943292 0.00000000 0.00000000 0.00000000 0.00000000 3.0694590986 0.00000000 0.63522960 0.00000000 0.00000000 0.00000000 0.00000000 1.0634401739 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4502215216 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1826727134 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0716103338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 3.34300000 1.00000000 0.00000000 0.00000000 0.00000000 0.80700000 0.00000000 1.00000000 0.00000000 0.00000000 0.36500000 0.00000000 0.00000000 1.00000000 0.00000000 0.15400000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.28000000 1.00000000 0.00000000 0.70300000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.59700000 1.00000000 a 16 $ SULFUR (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1273410.9023 0.00001177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 190697.83007 0.00009148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 43397.885330 0.00048090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12291.809677 0.00202572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4009.7420824 0.00731901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1447.3531030 0.02330050 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 564.30102913 0.06538621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 233.74506243 0.15614450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 101.56402814 0.29318564 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 45.805907187 0.36287914 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 394.27281503 0.00000000 0.01875331 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 121.72249591 0.00000000 0.16870727 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 46.754125963 0.00000000 0.63806831 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20.923008254 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 8.2685567800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.8629345671 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.7794684781 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.6106426010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.2741226945 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1132593911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2189.8930459 0.00023913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 518.94596592 0.00207720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168.19560151 0.01124242 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.745282788 0.04406993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.597033077 0.12918779 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.774251449 0.26910820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.3534379024 0.37855929 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.4701911802 0.29692135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.120288349 0.00000000 -0.03942032 0.00000000 0.00000000 0.00000000 0.00000000 4.9523532869 0.00000000 0.64048403 0.00000000 0.00000000 0.00000000 0.00000000 1.0828262029 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4927127736 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2048345094 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.8074361572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.15900000 1.00000000 0.00000000 0.00000000 0.00000000 1.01900000 0.00000000 1.00000000 0.00000000 0.00000000 0.46400000 0.00000000 0.00000000 1.00000000 0.00000000 0.19400000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.33500000 1.00000000 0.00000000 0.86900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.68300000 1.00000000 a 17 $ CHLORINE (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1467459.0095 0.00001148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 219756.16433 0.00008923 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 50010.770301 0.00046911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 14164.823918 0.00197624 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4620.7465525 0.00714199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1667.8991635 0.02275322 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 650.29199265 0.06395978 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 269.38037376 0.15331059 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 117.06752106 0.28986952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 52.811766843 0.36348071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 461.42769988 0.00000000 0.01801946 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 142.12665355 0.00000000 0.16489442 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 54.437838768 0.00000000 0.63891588 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 24.160770219 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 9.7083540306 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4.5640696733 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 2.1194744832 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.7572236539 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.3374722460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1386077515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2501.9457890 0.00024243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 592.88059285 0.00210800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 192.18089186 0.01143269 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72.875710488 0.04495670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30.436358370 0.13197476 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.490178902 0.27493639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1478071413 0.38347236 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.8450944820 0.28871944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105.39397936 0.00000000 -0.03431176 0.00000000 0.00000000 0.00000000 0.00000000 6.7369738513 0.00000000 0.64060819 0.00000000 0.00000000 0.00000000 0.00000000 1.2421095772 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5566971425 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2338780146 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0931644909 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 5.19100000 1.00000000 0.00000000 0.00000000 0.00000000 1.27600000 0.00000000 1.00000000 0.00000000 0.00000000 0.58300000 0.00000000 0.00000000 1.00000000 0.00000000 0.24300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.42300000 1.00000000 0.00000000 1.08900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.82700000 1.00000000 a 18 $ ARGON (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1673421.9494 0.00001125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 250601.75373 0.00008743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 57030.912120 0.00045962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 16153.303915 0.00193639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5269.4109288 0.00699940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1902.0315541 0.02231207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 741.57677159 0.06280808 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 307.20901906 0.15101141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 133.52786203 0.28713661 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 60.253381291 0.36385490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 522.02426206 0.00000000 0.01807132 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 161.51290469 0.00000000 0.16449220 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 62.126369433 0.00000000 0.63897335 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 27.590930012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 11.175528881 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.2959065137 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 2.4782798895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.9126209506 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.4042606755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1656288631 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2868.4504581 0.00024010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.71869590 0.00209048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 220.36758824 0.01136932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.620439734 0.04490198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.964322657 0.13237157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.525131784 0.27709278 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.0992979806 0.38613980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3021336602 0.28492925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 128.78765667 0.00000000 -0.03050946 0.00000000 0.00000000 0.00000000 0.00000000 8.4357867977 0.00000000 0.64101621 0.00000000 0.00000000 0.00000000 0.00000000 1.4618661855 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6465801010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2722929576 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1090518245 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 6.31500000 1.00000000 0.00000000 0.00000000 0.00000000 1.56200000 0.00000000 1.00000000 0.00000000 0.00000000 0.71500000 0.00000000 0.00000000 1.00000000 0.00000000 0.29700000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.54300000 1.00000000 0.00000000 1.32500000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.00700000 1.00000000 a 19 $ POTASSIUM (24s,18p) -> [11s,6p] $ # R.A./F.Weigend 04/03 (abs(EMP2)=Max) $ # core: 2d (EMP2(3s-4s,3p)), valence: 2d (EMP2(K2,valence)) $ # f derived from 3f (sqrt(f(2)*f(3))) $ S-TYPE FUNCTIONS 24 11 0 2022075.1391 0.00001014 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 303044.65568 0.00007878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 69013.938490 0.00041381 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 19559.244615 0.00174276 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 6383.8934901 0.00630041 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2305.3502858 0.02012535 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 899.14418101 0.05696606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 372.59500133 0.13882654 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 161.97635247 0.27132285 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 73.085553853 0.36383621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 33.595644762 0.24724465 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 685.49855365 0.00000000 0.00443675 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 211.66163373 0.00000000 0.04250272 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 80.851405131 0.00000000 0.18467742 0.00000000 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0.48002060 0.00000000 0.00000000 0.00000000 0.4655237678 0.00000000 1.00000000 0.00000000 0.00000000 0.1409771108 0.00000000 0.00000000 1.00000000 0.00000000 0.0414670093 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.321 1.00000000 a 21 $ SCANDIUM (24s18p9d) / [11s6p5d] $ Diffuse: f: F. Weigend 04/03 (abs(EMP2(3d,4s))=max) $ g: F. 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Weigend 04/03 (abs(EMP2(3d,4s))=max) $ g: F. 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FUNCTIONS 15 15 0 23068100.15340 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 3454837.18741 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 517420.15650 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 77492.39800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 11605.79400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 2645.96280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 753.97763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 248.75403 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 91.15662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 36.22562 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 15.21116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000 0.00000000 4.71395 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000 0.00000000 1.78254 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000 0.00000000 0.34271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000 0.00000000 0.12471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000 1.00000000 $ P-TYPE FUNCTIONS 8 7 0 447.03882000 0.00282929 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 108.29827000 0.02130874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 34.76738800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.58337900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.69885490 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.75275990 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.42209549 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.12532092 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 3 3 0 3.2000 1.00000000 0.0000000 0.0 0.8000 0.00000000 1.0000000 0.0 0.2000 0.00000000 0.0000000 1.0 a 16 $ SULFUR (12s,8p,3d) -> [8s,7p,3d] $ S-TYPE FUNCTIONS 15 15 0 29158747.34940 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 4310230.490510 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 637135.973596 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 94181.100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 13921.800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 3168.040000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 901.843000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 296.954000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 108.669000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 43.157900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 18.116800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.00000000 5.570960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.00000000 2.142870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.00000000 0.434389 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 0.00000000 12 8 0 94181.10000000 0.000305571 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13921.80000000 0.002401035 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3168.04000000 0.012354308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 901.84300000 0.049099148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 296.95400000 0.150990180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 108.66900000 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 43.15790000 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 18.11680000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.57096000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.14287000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.43438900 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.15709300 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 7 0 532.03127000 0.002735071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 126.63701000 0.021604760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 39.75234800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 14.14024300 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.26069100 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.00635500 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.51597093 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.14946546 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 3 3 0 3.2000 1.00000000 0.0000000 0.0 0.8000 0.00000000 1.0000000 0.0 0.2000 0.00000000 0.0000000 1.0 ergo-3.8/basis/3-21G0000755000175000017500000026750713427502153011004 00000000000000$ Basis = 3-21G $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn $ Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Rh Rh Pd Ag Cd In Sn Sb Te I Xe Cs $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) $ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, $ J. Am. Chem. Soc. 104, 2797 (1983). $ K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). $ Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). $ Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. $ E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) $ A 1 $ HYDROGEN (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 5.4471780 0.15628500 0.00000000 0.8245470 0.90469100 0.00000000 0.1831920 0.00000000 1.00000000 A 2 $ HELIUM (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 13.6267000 0.17523000 0.00000000 1.9993500 0.89348300 0.00000000 0.3829930 0.00000000 1.00000000 A 3 $ LITHIUM (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 36.8382000 0.06966860 0.00000000 0.00000000 5.4817200 0.38134600 0.00000000 0.00000000 1.1132700 0.68170200 0.00000000 0.00000000 0.5402050 0.00000000 -0.26312700 0.00000000 0.1022550 0.00000000 1.14339000 0.00000000 0.0285650 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 0.5402050 0.16154600 0.00000000 0.1022550 0.91566300 0.00000000 0.0285650 0.00000000 1.00000000 A 4 $ BERYLLIUM (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 71.8876000 0.06442630 0.00000000 0.00000000 10.7289000 0.36609600 0.00000000 0.00000000 2.2220500 0.69593400 0.00000000 0.00000000 1.2954800 0.00000000 -0.42106400 0.00000000 0.2688810 0.00000000 1.22407000 0.00000000 0.0773500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 1.2954800 0.20513200 0.00000000 0.2688810 0.88252800 0.00000000 0.0773500 0.00000000 1.00000000 A 5 $ BORON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 116.4340000 0.06296050 0.00000000 0.00000000 17.4314000 0.36330400 0.00000000 0.00000000 3.6801600 0.69725500 0.00000000 0.00000000 2.2818700 0.00000000 -0.36866200 0.00000000 0.4652480 0.00000000 1.19944000 0.00000000 0.1243280 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 2.2818700 0.23115200 0.00000000 0.4652480 0.86676400 0.00000000 0.1243280 0.00000000 1.00000000 A 6 $ CARBON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 172.2560000 0.06176690 0.00000000 0.00000000 25.9109000 0.35879400 0.00000000 0.00000000 5.5333500 0.70071300 0.00000000 0.00000000 3.6649800 0.00000000 -0.39589700 0.00000000 0.7705450 0.00000000 1.21584000 0.00000000 0.1958570 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 3.6649800 0.23646000 0.00000000 0.7705450 0.86061900 0.00000000 0.1958570 0.00000000 1.00000000 A 7 $ NITROGEN (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 242.7660000 0.05986570 0.00000000 0.00000000 36.4851000 0.35295500 0.00000000 0.00000000 7.8144900 0.70651300 0.00000000 0.00000000 5.4252200 0.00000000 -0.41330100 0.00000000 1.1491500 0.00000000 1.22442000 0.00000000 0.2832050 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 5.4252200 0.23797200 0.00000000 1.1491500 0.85895300 0.00000000 0.2832050 0.00000000 1.00000000 A 8 $ OXYGEN (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 322.0370000 0.05923940 0.00000000 0.00000000 48.4308000 0.35150000 0.00000000 0.00000000 10.4206000 0.70765800 0.00000000 0.00000000 7.4029400 0.00000000 -0.40445300 0.00000000 1.5762000 0.00000000 1.22156000 0.00000000 0.3736840 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 7.4029400 0.24458600 0.00000000 1.5762000 0.85395500 0.00000000 0.3736840 0.00000000 1.00000000 A 9 $ FLUORINE (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 413.8010000 0.05854830 0.00000000 0.00000000 62.2446000 0.34930800 0.00000000 0.00000000 13.4340000 0.70963200 0.00000000 0.00000000 9.7775900 0.00000000 -0.40732700 0.00000000 2.0861700 0.00000000 1.22314000 0.00000000 0.4823830 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 9.7775900 0.24668000 0.00000000 2.0861700 0.85232100 0.00000000 0.4823830 0.00000000 1.00000000 A 10 $ NEON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 515.7240000 0.05814300 0.00000000 0.00000000 77.6538000 0.34795100 0.00000000 0.00000000 16.8136000 0.71071400 0.00000000 0.00000000 12.4830000 0.00000000 -0.40992200 0.00000000 2.6645100 0.00000000 1.22431000 0.00000000 0.6062500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 12.4830000 0.24746000 0.00000000 2.6645100 0.85174300 0.00000000 0.6062500 0.00000000 1.00000000 A 11 $ SODIUM (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 547.6130000 0.06749110 0.00000000 0.00000000 0.00000000 82.0678000 0.39350500 0.00000000 0.00000000 0.00000000 17.6917000 0.66560500 0.00000000 0.00000000 0.00000000 17.5407000 0.00000000 -0.11193700 0.00000000 0.00000000 3.7939800 0.00000000 0.25465400 0.00000000 0.00000000 0.9064410 0.00000000 0.84441700 0.00000000 0.00000000 0.5018240 0.00000000 0.00000000 -0.21966000 0.00000000 0.0609458 0.00000000 0.00000000 1.08912000 0.00000000 0.0244349 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 17.5407000 0.12823300 0.00000000 0.00000000 3.7939800 0.47153300 0.00000000 0.00000000 0.9064410 0.60427300 0.00000000 0.00000000 0.5018240 0.00000000 0.00906650 0.00000000 0.0609458 0.00000000 0.99720200 0.00000000 0.0244349 0.00000000 0.00000000 1.00000000 A 12 $ MAGNESIUM (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 652.8410000 0.06759820 0.00000000 0.00000000 0.00000000 98.3805000 0.39177800 0.00000000 0.00000000 0.00000000 21.2996000 0.66666100 0.00000000 0.00000000 0.00000000 23.3727000 0.00000000 -0.11024600 0.00000000 0.00000000 5.1995300 0.00000000 0.18411900 0.00000000 0.00000000 1.3150800 0.00000000 0.89639900 0.00000000 0.00000000 0.6113490 0.00000000 0.00000000 -0.36110100 0.00000000 0.1418410 0.00000000 0.00000000 1.21505000 0.00000000 0.0464011 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 23.3727000 0.12101400 0.00000000 0.00000000 5.1995300 0.46281000 0.00000000 0.00000000 1.3150800 0.60690700 0.00000000 0.00000000 0.6113490 0.00000000 0.02426330 0.00000000 0.1418410 0.00000000 0.98667300 0.00000000 0.0464011 0.00000000 0.00000000 1.00000000 A 13 $ ALUMINUM (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 775.7370000 0.06683470 0.00000000 0.00000000 0.00000000 116.9520000 0.38906100 0.00000000 0.00000000 0.00000000 25.3326000 0.66946800 0.00000000 0.00000000 0.00000000 29.4796000 0.00000000 -0.10790200 0.00000000 0.00000000 6.6331400 0.00000000 0.14624500 0.00000000 0.00000000 1.7267500 0.00000000 0.92373000 0.00000000 0.00000000 0.9461600 0.00000000 0.00000000 -0.32032700 0.00000000 0.2025060 0.00000000 0.00000000 1.18412000 0.00000000 0.0639088 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 29.4796000 0.11757400 0.00000000 0.00000000 6.6331400 0.46117400 0.00000000 0.00000000 1.7267500 0.60553500 0.00000000 0.00000000 0.9461600 0.00000000 0.05193830 0.00000000 0.2025060 0.00000000 0.97266000 0.00000000 0.0639088 0.00000000 0.00000000 1.00000000 A 14 $ SILICON (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 910.6550000 0.06608230 0.00000000 0.00000000 0.00000000 137.3360000 0.38622900 0.00000000 0.00000000 0.00000000 29.7601000 0.67238000 0.00000000 0.00000000 0.00000000 36.6716000 0.00000000 -0.10451100 0.00000000 0.00000000 8.3172900 0.00000000 0.10741000 0.00000000 0.00000000 2.2164500 0.00000000 0.95144600 0.00000000 0.00000000 1.0791300 0.00000000 0.00000000 -0.37610800 0.00000000 0.3024220 0.00000000 0.00000000 1.25165000 0.00000000 0.0933392 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 36.6716000 0.11335500 0.00000000 0.00000000 8.3172900 0.45757800 0.00000000 0.00000000 2.2164500 0.60742700 0.00000000 0.00000000 1.0791300 0.00000000 0.06710300 0.00000000 0.3024220 0.00000000 0.95688300 0.00000000 0.0933392 0.00000000 0.00000000 1.00000000 A 15 $ PHOSPHORUS (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1054.9000000 0.06554100 0.00000000 0.00000000 0.00000000 159.1950000 0.38403600 0.00000000 0.00000000 0.00000000 34.5304000 0.67454100 0.00000000 0.00000000 0.00000000 44.2866000 0.00000000 -0.10213000 0.00000000 0.00000000 10.1019000 0.00000000 0.08159200 0.00000000 0.00000000 2.7399700 0.00000000 0.96978800 0.00000000 0.00000000 1.2186500 0.00000000 0.00000000 -0.37149500 0.00000000 0.3955460 0.00000000 0.00000000 1.27099000 0.00000000 0.1228110 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 44.2866000 0.11085100 0.00000000 0.00000000 10.1019000 0.45649500 0.00000000 0.00000000 2.7399700 0.60693600 0.00000000 0.00000000 1.2186500 0.00000000 0.09158200 0.00000000 0.3955460 0.00000000 0.93492400 0.00000000 0.1228110 0.00000000 0.00000000 1.00000000 A 16 $ SULFUR (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1210.6200000 0.06500700 0.00000000 0.00000000 0.00000000 182.7470000 0.38204000 0.00000000 0.00000000 0.00000000 39.6673000 0.67654500 0.00000000 0.00000000 0.00000000 52.2236000 0.00000000 -0.10031000 0.00000000 0.00000000 11.9629000 0.00000000 0.06508800 0.00000000 0.00000000 3.2891100 0.00000000 0.98145500 0.00000000 0.00000000 1.2238400 0.00000000 0.00000000 -0.28608900 0.00000000 0.4573030 0.00000000 0.00000000 1.22806000 0.00000000 0.1422690 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 52.2236000 0.10964600 0.00000000 0.00000000 11.9629000 0.45764900 0.00000000 0.00000000 3.2891100 0.60426100 0.00000000 0.00000000 1.2238400 0.00000000 0.16477700 0.00000000 0.4573030 0.00000000 0.87085500 0.00000000 0.1422690 0.00000000 0.00000000 1.00000000 A 17 $ CHLORINE (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1376.4000000 0.06458270 0.00000000 0.00000000 0.00000000 207.8570000 0.38036300 0.00000000 0.00000000 0.00000000 45.1554000 0.67819000 0.00000000 0.00000000 0.00000000 60.8014000 0.00000000 -0.09876390 0.00000000 0.00000000 13.9765000 0.00000000 0.05113380 0.00000000 0.00000000 3.8871000 0.00000000 0.99133700 0.00000000 0.00000000 1.3529900 0.00000000 0.00000000 -0.22240100 0.00000000 0.5269550 0.00000000 0.00000000 1.18252000 0.00000000 0.1667140 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 60.8014000 0.10859800 0.00000000 0.00000000 13.9765000 0.45868200 0.00000000 0.00000000 3.8871000 0.60196200 0.00000000 0.00000000 1.3529900 0.00000000 0.21921600 0.00000000 0.5269550 0.00000000 0.82232100 0.00000000 0.1667140 0.00000000 0.00000000 1.00000000 A 18 $ ARGON (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1553.7100000 0.06417070 0.00000000 0.00000000 0.00000000 234.6780000 0.37879700 0.00000000 0.00000000 0.00000000 51.0121000 0.67975200 0.00000000 0.00000000 0.00000000 70.0453000 0.00000000 -0.09746610 0.00000000 0.00000000 16.1473000 0.00000000 0.03905690 0.00000000 0.00000000 4.5349200 0.00000000 0.99991600 0.00000000 0.00000000 1.5420900 0.00000000 0.00000000 -0.17686600 0.00000000 0.6072670 0.00000000 0.00000000 1.14690000 0.00000000 0.1953730 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 70.0453000 0.10761900 0.00000000 0.00000000 16.1473000 0.45957600 0.00000000 0.00000000 4.5349200 0.60004100 0.00000000 0.00000000 1.5420900 0.00000000 0.25568700 0.00000000 0.6072670 0.00000000 0.78984200 0.00000000 0.1953730 0.00000000 0.00000000 1.00000000 A 19 $ POTASSIUM (12s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 12 5 0 1721.1755000 0.06487470 0.00000000 0.00000000 0.00000000 0.00000000 260.0163300 0.38085930 0.00000000 0.00000000 0.00000000 0.00000000 56.6245540 0.67736810 0.00000000 0.00000000 0.00000000 0.00000000 71.5572000 0.00000000 -0.10934290 0.00000000 0.00000000 0.00000000 15.4389400 0.00000000 0.11306400 0.00000000 0.00000000 0.00000000 4.4745510 0.00000000 0.94625750 0.00000000 0.00000000 0.00000000 4.1212750 0.00000000 0.00000000 -0.26997300 0.00000000 0.00000000 1.1886210 0.00000000 0.00000000 0.36463230 0.00000000 0.00000000 0.3756740 0.00000000 0.00000000 0.81075330 0.00000000 0.00000000 0.2445770 0.00000000 0.00000000 0.00000000 -0.26882500 0.00000000 0.0389720 0.00000000 0.00000000 0.00000000 1.12898300 0.00000000 0.0160630 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 71.5572000 0.13396540 0.00000000 0.00000000 0.00000000 15.4389400 0.53026730 0.00000000 0.00000000 0.00000000 4.4745510 0.51179920 0.00000000 0.00000000 0.00000000 4.1212750 0.00000000 0.01994922 0.00000000 0.00000000 1.1886210 0.00000000 0.43402130 0.00000000 0.00000000 0.3756740 0.00000000 0.64532260 0.00000000 0.00000000 0.2445770 0.00000000 0.00000000 0.00030810 0.00000000 0.0389720 0.00000000 0.00000000 0.99987870 0.00000000 0.0160630 0.00000000 0.00000000 0.00000000 1.00000000 A 20 $ CALCIUM (12s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 12 5 0 1915.4348000 0.06462400 0.00000000 0.00000000 0.00000000 0.00000000 289.5332400 0.37983800 0.00000000 0.00000000 0.00000000 0.00000000 63.1063520 0.67832900 0.00000000 0.00000000 0.00000000 0.00000000 80.3974400 0.00000000 -0.10930300 0.00000000 0.00000000 0.00000000 17.3307500 0.00000000 0.10890000 0.00000000 0.00000000 0.00000000 5.0836240 0.00000000 0.94927700 0.00000000 0.00000000 0.00000000 4.7822290 0.00000000 0.00000000 -0.28160700 0.00000000 0.00000000 1.4625580 0.00000000 0.00000000 0.34105100 0.00000000 0.00000000 0.4792230 0.00000000 0.00000000 0.83810400 0.00000000 0.00000000 0.4396820 0.00000000 0.00000000 0.00000000 -0.26970500 0.00000000 0.0591300 0.00000000 0.00000000 0.00000000 1.11329300 0.00000000 0.0238970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 80.3974400 0.13543300 0.00000000 0.00000000 0.00000000 17.3307500 0.53722200 0.00000000 0.00000000 0.00000000 5.0836240 0.50180400 0.00000000 0.00000000 0.00000000 4.7822290 0.00000000 0.01900900 0.00000000 0.00000000 1.4625580 0.00000000 0.43603800 0.00000000 0.00000000 0.4792230 0.00000000 0.63867100 0.00000000 0.00000000 0.4396820 0.00000000 0.00000000 0.00030800 0.00000000 0.0591300 0.00000000 0.00000000 0.99989600 0.00000000 0.0238970 0.00000000 0.00000000 0.00000000 1.00000000 A 21 $ SCANDIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2119.8870000 0.06442100 0.00000000 0.00000000 0.00000000 0.00000000 320.4299000 0.37916000 0.00000000 0.00000000 0.00000000 0.00000000 69.8989300 0.67896300 0.00000000 0.00000000 0.00000000 0.00000000 89.7645000 0.00000000 -0.10938400 0.00000000 0.00000000 0.00000000 19.3851000 0.00000000 0.10507000 0.00000000 0.00000000 0.00000000 5.7314230 0.00000000 0.95220500 0.00000000 0.00000000 0.00000000 5.4919380 0.00000000 0.00000000 -0.28521100 0.00000000 0.00000000 1.7437420 0.00000000 0.00000000 0.32415500 0.00000000 0.00000000 0.5662270 0.00000000 0.00000000 0.85659200 0.00000000 0.00000000 0.5168020 0.00000000 0.00000000 0.00000000 -0.26267800 0.00000000 0.0672140 0.00000000 0.00000000 0.00000000 1.10807900 0.00000000 0.0259850 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 89.7645000 0.13632800 0.00000000 0.00000000 0.00000000 19.3851000 0.54186000 0.00000000 0.00000000 0.00000000 5.7314230 0.49505500 0.00000000 0.00000000 0.00000000 5.4919380 0.00000000 0.01761400 0.00000000 0.00000000 1.7437420 0.00000000 0.43364500 0.00000000 0.00000000 0.5662270 0.00000000 0.64255100 0.00000000 0.00000000 0.5168020 0.00000000 0.00000000 0.00032700 0.00000000 0.0672140 0.00000000 0.00000000 0.99989300 0.00000000 0.0259850 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 5.7222150 0.26523600 0.00000000 1.3608490 0.85586100 0.00000000 0.3226520 0.00000000 1.00000000 A 22 $ TITANIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2335.0200000 0.06421700 0.00000000 0.00000000 0.00000000 0.00000000 353.0441000 0.37841200 0.00000000 0.00000000 0.00000000 0.00000000 77.0584500 0.67968100 0.00000000 0.00000000 0.00000000 0.00000000 99.5738700 0.00000000 -0.10947200 0.00000000 0.00000000 0.00000000 21.5467100 0.00000000 0.10194300 0.00000000 0.00000000 0.00000000 6.4139650 0.00000000 0.95462200 0.00000000 0.00000000 0.00000000 6.2382790 0.00000000 0.00000000 -0.28613700 0.00000000 0.00000000 1.9961080 0.00000000 0.00000000 0.32182800 0.00000000 0.00000000 0.6464900 0.00000000 0.00000000 0.85955100 0.00000000 0.00000000 0.5732850 0.00000000 0.00000000 0.00000000 -0.24245000 0.00000000 0.0731190 0.00000000 0.00000000 0.00000000 1.10007500 0.00000000 0.0265380 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 99.5738700 0.13729700 0.00000000 0.00000000 0.00000000 21.5467100 0.54587500 0.00000000 0.00000000 0.00000000 6.4139650 0.48906800 0.00000000 0.00000000 0.00000000 6.2382790 0.00000000 0.01923700 0.00000000 0.00000000 1.9961080 0.00000000 0.44044200 0.00000000 0.00000000 0.6464900 0.00000000 0.63562000 0.00000000 0.00000000 0.5732850 0.00000000 0.00000000 0.00029200 0.00000000 0.0731190 0.00000000 0.00000000 0.99990700 0.00000000 0.0265380 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 7.0836660 0.26292100 0.00000000 1.7096340 0.85577200 0.00000000 0.4141230 0.00000000 1.00000000 A 23 $ VANADIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2563.8770000 0.06394800 0.00000000 0.00000000 0.00000000 0.00000000 387.5340000 0.37759400 0.00000000 0.00000000 0.00000000 0.00000000 84.5982300 0.68054200 0.00000000 0.00000000 0.00000000 0.00000000 109.7938000 0.00000000 -0.10983600 0.00000000 0.00000000 0.00000000 23.7692100 0.00000000 0.10070700 0.00000000 0.00000000 0.00000000 7.1229610 0.00000000 0.95563300 0.00000000 0.00000000 0.00000000 6.9812040 0.00000000 0.00000000 -0.28845900 0.00000000 0.00000000 2.2198390 0.00000000 0.00000000 0.33643600 0.00000000 0.00000000 0.7198030 0.00000000 0.00000000 0.84819000 0.00000000 0.00000000 0.6312620 0.00000000 0.00000000 0.00000000 -0.23649000 0.00000000 0.0800620 0.00000000 0.00000000 0.00000000 1.09772100 0.00000000 0.0288650 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 109.7938000 0.13842100 0.00000000 0.00000000 0.00000000 23.7692100 0.55048900 0.00000000 0.00000000 0.00000000 7.1229610 0.48241700 0.00000000 0.00000000 0.00000000 6.9812040 0.00000000 0.02182100 0.00000000 0.00000000 2.2198390 0.00000000 0.45676200 0.00000000 0.00000000 0.7198030 0.00000000 0.61867500 0.00000000 0.00000000 0.6312620 0.00000000 0.00000000 0.00019000 0.00000000 0.0800620 0.00000000 0.00000000 0.99994000 0.00000000 0.0288650 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 8.3429170 0.26406200 0.00000000 2.0329440 0.85396600 0.00000000 0.4957120 0.00000000 1.00000000 A 24 $ CHROMIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2798.2940000 0.06382400 0.00000000 0.00000000 0.00000000 0.00000000 423.1370000 0.37708400 0.00000000 0.00000000 0.00000000 0.00000000 92.4388600 0.68098900 0.00000000 0.00000000 0.00000000 0.00000000 120.2806000 0.00000000 -0.11777900 0.00000000 0.00000000 0.00000000 26.0372700 0.00000000 0.10143100 0.00000000 0.00000000 0.00000000 7.8441720 0.00000000 0.95719800 0.00000000 0.00000000 0.00000000 7.7932760 0.00000000 0.00000000 -0.28885700 0.00000000 0.00000000 2.4971960 0.00000000 0.00000000 0.33511500 0.00000000 0.00000000 0.8051420 0.00000000 0.00000000 0.85024800 0.00000000 0.00000000 0.7039210 0.00000000 0.00000000 0.00000000 -0.23225100 0.00000000 0.0861620 0.00000000 0.00000000 0.00000000 1.09367100 0.00000000 0.0321990 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 120.2806000 0.13987800 0.00000000 0.00000000 0.00000000 26.0372700 0.55598300 0.00000000 0.00000000 0.00000000 7.8441720 0.47481800 0.00000000 0.00000000 0.00000000 7.7932760 0.00000000 0.02218500 0.00000000 0.00000000 2.4971960 0.00000000 0.46162500 0.00000000 0.00000000 0.8051420 0.00000000 0.61453900 0.00000000 0.00000000 0.7039210 0.00000000 0.00000000 0.00018000 0.00000000 0.0861620 0.00000000 0.00000000 0.99994500 0.00000000 0.0321990 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 9.6253390 0.26559600 0.00000000 2.3622640 0.85215600 0.00000000 0.5770940 0.00000000 1.00000000 A 25 $ MANGANESE (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3041.6860000 0.06374500 0.00000000 0.00000000 0.00000000 0.00000000 460.0901000 0.37674900 0.00000000 0.00000000 0.00000000 0.00000000 100.5958000 0.68124700 0.00000000 0.00000000 0.00000000 0.00000000 131.7673000 0.00000000 -0.11029600 0.00000000 0.00000000 0.00000000 28.5691500 0.00000000 0.09819000 0.00000000 0.00000000 0.00000000 8.6605010 0.00000000 0.95765900 0.00000000 0.00000000 0.00000000 8.5690810 0.00000000 0.00000000 -0.29171400 0.00000000 0.00000000 2.7681780 0.00000000 0.00000000 0.34396300 0.00000000 0.00000000 0.8872880 0.00000000 0.00000000 0.84519800 0.00000000 0.00000000 0.7674430 0.00000000 0.00000000 0.00000000 -0.23000400 0.00000000 0.0920250 0.00000000 0.00000000 0.00000000 1.09145000 0.00000000 0.0332650 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 131.7673000 0.14045400 0.00000000 0.00000000 0.00000000 28.5691500 0.55780200 0.00000000 0.00000000 0.00000000 8.6605010 0.47150100 0.00000000 0.00000000 0.00000000 8.5690810 0.00000000 0.02422400 0.00000000 0.00000000 2.7681780 0.00000000 0.46866000 0.00000000 0.00000000 0.8872880 0.00000000 0.60742100 0.00000000 0.00000000 0.7674430 0.00000000 0.00000000 0.00030800 0.00000000 0.0920250 0.00000000 0.00000000 0.99990700 0.00000000 0.0332650 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 11.0688400 0.26527200 0.00000000 2.7307070 0.85179500 0.00000000 0.6685090 0.00000000 1.00000000 A 26 $ IRON (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3299.1840000 0.06358600 0.00000000 0.00000000 0.00000000 0.00000000 499.0886000 0.37620200 0.00000000 0.00000000 0.00000000 0.00000000 109.1614000 0.68178500 0.00000000 0.00000000 0.00000000 0.00000000 143.4652000 0.00000000 -0.11055200 0.00000000 0.00000000 0.00000000 31.1685800 0.00000000 0.09684700 0.00000000 0.00000000 0.00000000 9.4836120 0.00000000 0.95879700 0.00000000 0.00000000 0.00000000 9.4645650 0.00000000 0.00000000 -0.29205600 0.00000000 0.00000000 3.1003730 0.00000000 0.00000000 0.33752400 0.00000000 0.00000000 0.9864930 0.00000000 0.00000000 0.85194200 0.00000000 0.00000000 0.8534120 0.00000000 0.00000000 0.00000000 -0.22794400 0.00000000 0.0988120 0.00000000 0.00000000 0.00000000 1.08828700 0.00000000 0.0364420 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 143.4652000 0.14110100 0.00000000 0.00000000 0.00000000 31.1685800 0.56038700 0.00000000 0.00000000 0.00000000 9.4836120 0.46764400 0.00000000 0.00000000 0.00000000 9.4645650 0.00000000 0.02376200 0.00000000 0.00000000 3.1003730 0.00000000 0.46891100 0.00000000 0.00000000 0.9864930 0.00000000 0.60831100 0.00000000 0.00000000 0.8534120 0.00000000 0.00000000 -0.00042600 0.00000000 0.0988120 0.00000000 0.00000000 1.00012400 0.00000000 0.0364420 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 12.3544900 0.26861100 0.00000000 3.0556050 0.84927200 0.00000000 0.7385910 0.00000000 1.00000000 A 27 $ COBALT (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3564.7620000 0.06348700 0.00000000 0.00000000 0.00000000 0.00000000 539.3908000 0.37581800 0.00000000 0.00000000 0.00000000 0.00000000 118.0449000 0.68212200 0.00000000 0.00000000 0.00000000 0.00000000 155.4382000 0.00000000 -0.11098700 0.00000000 0.00000000 0.00000000 33.8156100 0.00000000 0.09676700 0.00000000 0.00000000 0.00000000 10.3332300 0.00000000 0.95899200 0.00000000 0.00000000 0.00000000 10.3815200 0.00000000 0.00000000 -0.29226200 0.00000000 0.00000000 3.3827140 0.00000000 0.00000000 0.34325100 0.00000000 0.00000000 1.0769540 0.00000000 0.00000000 0.84696300 0.00000000 0.00000000 0.9090150 0.00000000 0.00000000 0.00000000 -0.21746000 0.00000000 0.1050410 0.00000000 0.00000000 0.00000000 1.08499800 0.00000000 0.0372570 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 155.4382000 0.14206400 0.00000000 0.00000000 0.00000000 33.8156100 0.56344400 0.00000000 0.00000000 0.00000000 10.3332300 0.46302400 0.00000000 0.00000000 0.00000000 10.3815200 0.00000000 0.02631300 0.00000000 0.00000000 3.3827140 0.00000000 0.47691700 0.00000000 0.00000000 1.0769540 0.00000000 0.59915400 0.00000000 0.00000000 0.9090150 0.00000000 0.00000000 0.00022800 0.00000000 0.1050410 0.00000000 0.00000000 0.99993400 0.00000000 0.0372570 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 13.7407000 0.27095500 0.00000000 3.4089830 0.84734200 0.00000000 0.8186410 0.00000000 1.00000000 A 28 $ NICKEL (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3848.0050000 0.06326600 0.00000000 0.00000000 0.00000000 0.00000000 582.0307000 0.37517100 0.00000000 0.00000000 0.00000000 0.00000000 127.3674000 0.68282400 0.00000000 0.00000000 0.00000000 0.00000000 168.2896000 0.00000000 -0.11111500 0.00000000 0.00000000 0.00000000 36.6563300 0.00000000 0.09532400 0.00000000 0.00000000 0.00000000 11.2321200 0.00000000 0.96016100 0.00000000 0.00000000 0.00000000 11.3587700 0.00000000 0.00000000 -0.29206000 0.00000000 0.00000000 3.7388460 0.00000000 0.00000000 0.33754100 0.00000000 0.00000000 1.1824630 0.00000000 0.00000000 0.85253300 0.00000000 0.00000000 0.9889040 0.00000000 0.00000000 0.00000000 -0.21368700 0.00000000 0.1110250 0.00000000 0.00000000 0.00000000 1.08193300 0.00000000 0.0392580 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 168.2896000 0.14249000 0.00000000 0.00000000 0.00000000 36.6563300 0.56554700 0.00000000 0.00000000 0.00000000 11.2321200 0.45999300 0.00000000 0.00000000 0.00000000 11.3587700 0.00000000 0.02613800 0.00000000 0.00000000 3.7388460 0.00000000 0.47659800 0.00000000 0.00000000 1.1824630 0.00000000 0.60038000 0.00000000 0.00000000 0.9889040 0.00000000 0.00000000 0.00029400 0.00000000 0.1110250 0.00000000 0.00000000 0.99991700 0.00000000 0.0392580 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 15.2206900 0.27260600 0.00000000 3.7860200 0.84592800 0.00000000 0.9045570 0.00000000 1.00000000 A 29 $ COPPER (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 4134.3020000 0.06318800 0.00000000 0.00000000 0.00000000 0.00000000 625.4912000 0.37484500 0.00000000 0.00000000 0.00000000 0.00000000 136.9556000 0.68310000 0.00000000 0.00000000 0.00000000 0.00000000 181.4960000 0.00000000 -0.11132000 0.00000000 0.00000000 0.00000000 39.5743100 0.00000000 0.09448700 0.00000000 0.00000000 0.00000000 12.1624600 0.00000000 0.96087900 0.00000000 0.00000000 0.00000000 12.3511100 0.00000000 0.00000000 -0.29222300 0.00000000 0.00000000 4.0496510 0.00000000 0.00000000 0.34299100 0.00000000 0.00000000 1.2792250 0.00000000 0.00000000 0.84794600 0.00000000 0.00000000 1.0498040 0.00000000 0.00000000 0.00000000 -0.20650800 0.00000000 0.1169330 0.00000000 0.00000000 0.00000000 1.07927300 0.00000000 0.0007510 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 181.4960000 0.14308400 0.00000000 0.00000000 0.00000000 39.5743100 0.56775600 0.00000000 0.00000000 0.00000000 12.1624600 0.45671400 0.00000000 0.00000000 0.00000000 12.3511100 0.00000000 0.02772700 0.00000000 0.00000000 4.0496510 0.00000000 0.48352400 0.00000000 0.00000000 1.2792250 0.00000000 0.59297800 0.00000000 0.00000000 1.0498040 0.00000000 0.00000000 0.00013900 0.00000000 0.1169330 0.00000000 0.00000000 0.99996100 0.00000000 0.0007510 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 16.7593800 0.27411200 0.00000000 4.1789770 0.84462500 0.00000000 0.9943270 0.00000000 1.00000000 A 30 $ ZINC (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 4432.2880000 0.06309300 0.00000000 0.00000000 0.00000000 0.00000000 670.6601000 0.37450400 0.00000000 0.00000000 0.00000000 0.00000000 146.9024000 0.68341600 0.00000000 0.00000000 0.00000000 0.00000000 195.0042000 0.00000000 -0.11162800 0.00000000 0.00000000 0.00000000 42.5688900 0.00000000 0.09433600 0.00000000 0.00000000 0.00000000 13.1214300 0.00000000 0.96110000 0.00000000 0.00000000 0.00000000 13.4023100 0.00000000 0.00000000 -0.29178100 0.00000000 0.00000000 4.3999060 0.00000000 0.00000000 0.34261400 0.00000000 0.00000000 1.3851480 0.00000000 0.00000000 0.84828400 0.00000000 0.00000000 1.1215580 0.00000000 0.00000000 0.00000000 -0.20237100 0.00000000 0.1229440 0.00000000 0.00000000 0.00000000 1.07703500 0.00000000 0.0421930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 195.0042000 0.14380600 0.00000000 0.00000000 0.00000000 42.5688900 0.57000200 0.00000000 0.00000000 0.00000000 13.1214300 0.45331200 0.00000000 0.00000000 0.00000000 13.4023100 0.00000000 0.02870500 0.00000000 0.00000000 4.3999060 0.00000000 0.48625200 0.00000000 0.00000000 1.3851480 0.00000000 0.59023500 0.00000000 0.00000000 1.1215580 0.00000000 0.00000000 0.00034400 0.00000000 0.1229440 0.00000000 0.00000000 0.99990500 0.00000000 0.0421930 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 18.3682000 0.27538600 0.00000000 4.5913040 0.84347700 0.00000000 1.0902030 0.00000000 1.00000000 A 31 $ GALLIUM (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 4751.8979000 0.06284000 0.00000000 0.00000000 0.00000000 0.00000000 718.9205400 0.37361100 0.00000000 0.00000000 0.00000000 0.00000000 157.4459200 0.68436300 0.00000000 0.00000000 0.00000000 0.00000000 209.5834000 0.00000000 -0.11151600 0.00000000 0.00000000 0.00000000 45.6917100 0.00000000 0.09269600 0.00000000 0.00000000 0.00000000 14.1329700 0.00000000 0.96228700 0.00000000 0.00000000 0.00000000 14.5995400 0.00000000 0.00000000 0.29102900 0.00000000 0.00000000 4.8608420 0.00000000 0.00000000 -0.32318800 0.00000000 0.00000000 1.5491110 0.00000000 0.00000000 -0.86439100 0.00000000 0.00000000 1.2679430 0.00000000 0.00000000 0.00000000 -0.28513100 0.00000000 0.1883990 0.00000000 0.00000000 0.00000000 1.12802200 0.00000000 0.0572370 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 209.5834000 0.14426600 0.00000000 0.00000000 0.00000000 45.6917100 0.57317800 0.00000000 0.00000000 0.00000000 14.1329700 0.44908600 0.00000000 0.00000000 0.00000000 14.5995400 0.00000000 0.02656200 0.00000000 0.00000000 4.8608420 0.00000000 0.48331400 0.00000000 0.00000000 1.5491110 0.00000000 0.59243000 0.00000000 0.00000000 1.2679430 0.00000000 0.00000000 0.03018300 0.00000000 0.1883990 0.00000000 0.00000000 0.98846600 0.00000000 0.0572370 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 21.2925300 0.16199000 5.3931660 0.51167400 1.3338830 0.58987300 A 32 $ GERMANIUM (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 5073.7499000 0.06272500 0.00000000 0.00000000 0.00000000 0.00000000 767.7241700 0.37316700 0.00000000 0.00000000 0.00000000 0.00000000 168.1888100 0.68478700 0.00000000 0.00000000 0.00000000 0.00000000 224.4360000 0.00000000 -0.11151500 0.00000000 0.00000000 0.00000000 48.9554300 0.00000000 0.09120000 0.00000000 0.00000000 0.00000000 15.1837000 0.00000000 0.96344900 0.00000000 0.00000000 0.00000000 15.9125700 0.00000000 0.00000000 -0.28956500 0.00000000 0.00000000 5.4414370 0.00000000 0.00000000 0.29388300 0.00000000 0.00000000 1.7426030 0.00000000 0.00000000 0.88919900 0.00000000 0.00000000 1.4665380 0.00000000 0.00000000 0.00000000 -0.39673400 0.00000000 0.2630930 0.00000000 0.00000000 0.00000000 1.19067000 0.00000000 0.0848210 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 224.4360000 0.14464000 0.00000000 0.00000000 0.00000000 48.9554300 0.57538000 0.00000000 0.00000000 0.00000000 15.1837000 0.44599500 0.00000000 0.00000000 0.00000000 15.9125700 0.00000000 0.02297300 0.00000000 0.00000000 5.4414370 0.00000000 0.47324500 0.00000000 0.00000000 1.7426030 0.00000000 0.60327800 0.00000000 0.00000000 1.4665380 0.00000000 0.00000000 0.02789300 0.00000000 0.2630930 0.00000000 0.00000000 0.98749000 0.00000000 0.0848210 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 24.3214210 0.15779900 6.2238140 0.51149200 1.5887370 0.58577000 A 33 $ ARSENIC (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 5407.6138000 0.06260100 0.00000000 0.00000000 0.00000000 0.00000000 818.1743600 0.37277900 0.00000000 0.00000000 0.00000000 0.00000000 179.2656900 0.68518400 0.00000000 0.00000000 0.00000000 0.00000000 237.7783000 0.00000000 -0.11283800 0.00000000 0.00000000 0.00000000 54.2566200 0.00000000 0.08722700 0.00000000 0.00000000 0.00000000 16.3280300 0.00000000 0.96818800 0.00000000 0.00000000 0.00000000 17.1018500 0.00000000 0.00000000 -0.29145400 0.00000000 0.00000000 5.8051440 0.00000000 0.00000000 0.29696200 0.00000000 0.00000000 1.9020840 0.00000000 0.00000000 0.88657900 0.00000000 0.00000000 1.6754040 0.00000000 0.00000000 0.00000000 -0.50576100 0.00000000 0.3416560 0.00000000 0.00000000 0.00000000 1.25176400 0.00000000 0.1136300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 237.7783000 0.14968000 0.00000000 0.00000000 0.00000000 54.2566200 0.56232200 0.00000000 0.00000000 0.00000000 16.3280300 0.45932300 0.00000000 0.00000000 0.00000000 17.1018500 0.00000000 0.02568600 0.00000000 0.00000000 5.8051440 0.00000000 0.48339700 0.00000000 0.00000000 1.9020840 0.00000000 0.58878500 0.00000000 0.00000000 1.6754040 0.00000000 0.00000000 0.02528200 0.00000000 0.3416560 0.00000000 0.00000000 0.98743300 0.00000000 0.1136300 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 27.4372090 0.15449500 7.0840440 0.51143200 1.8558230 0.58219400 A 34 $ SELENIUM (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 5751.3215000 0.06249300 0.00000000 0.00000000 0.00000000 0.00000000 870.2572100 0.37236800 0.00000000 0.00000000 0.00000000 0.00000000 190.7294900 0.68558000 0.00000000 0.00000000 0.00000000 0.00000000 255.0164000 0.00000000 -0.11190800 0.00000000 0.00000000 0.00000000 55.5765400 0.00000000 0.09099900 0.00000000 0.00000000 0.00000000 17.3566100 0.00000000 0.96366800 0.00000000 0.00000000 0.00000000 18.4456800 0.00000000 0.00000000 -0.29179300 0.00000000 0.00000000 6.3287590 0.00000000 0.00000000 0.28462100 0.00000000 0.00000000 2.0967580 0.00000000 0.00000000 0.89730500 0.00000000 0.00000000 1.8726330 0.00000000 0.00000000 0.00000000 -0.56776400 0.00000000 0.4174740 0.00000000 0.00000000 0.00000000 1.29412700 0.00000000 0.1370910 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 255.0164000 0.14614900 0.00000000 0.00000000 0.00000000 55.5765400 0.58137100 0.00000000 0.00000000 0.00000000 17.3566100 0.43746000 0.00000000 0.00000000 0.00000000 18.4456800 0.00000000 0.02442100 0.00000000 0.00000000 6.3287590 0.00000000 0.48336500 0.00000000 0.00000000 2.0967580 0.00000000 0.58790400 0.00000000 0.00000000 1.8726330 0.00000000 0.00000000 0.02825500 0.00000000 0.4174740 0.00000000 0.00000000 0.98490600 0.00000000 0.1370910 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 30.6274640 0.15198600 7.9712760 0.51164000 2.1348100 0.57869400 A 35 $ BROMINE (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 6103.2899000 0.06241800 0.00000000 0.00000000 0.00000000 0.00000000 923.6974300 0.37204100 0.00000000 0.00000000 0.00000000 0.00000000 202.5203100 0.68587300 0.00000000 0.00000000 0.00000000 0.00000000 270.6015000 0.00000000 -0.11214900 0.00000000 0.00000000 0.00000000 58.2535700 0.00000000 0.09314500 0.00000000 0.00000000 0.00000000 18.4693300 0.00000000 0.96167900 0.00000000 0.00000000 0.00000000 19.7614200 0.00000000 0.00000000 -0.29387000 0.00000000 0.00000000 6.8217520 0.00000000 0.00000000 0.28026600 0.00000000 0.00000000 2.2916290 0.00000000 0.00000000 0.90203600 0.00000000 0.00000000 2.1312060 0.00000000 0.00000000 0.00000000 -0.65180300 0.00000000 0.4993540 0.00000000 0.00000000 0.00000000 1.33601200 0.00000000 0.1647640 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 270.6015000 0.14775100 0.00000000 0.00000000 0.00000000 58.2535700 0.60105600 0.00000000 0.00000000 0.00000000 18.4693300 0.41287000 0.00000000 0.00000000 0.00000000 19.7614200 0.00000000 0.02500700 0.00000000 0.00000000 6.8217520 0.00000000 0.48661000 0.00000000 0.00000000 2.2916290 0.00000000 0.58242300 0.00000000 0.00000000 2.1312060 0.00000000 0.00000000 0.02870800 0.00000000 0.4993540 0.00000000 0.00000000 0.98407000 0.00000000 0.1647640 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 33.9650970 0.14966700 8.9008310 0.51174800 2.4284360 0.57591500 A 36 $ KRYPTON (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 6446.6307000 0.06254000 0.00000000 0.00000000 0.00000000 0.00000000 976.8757000 0.37210700 0.00000000 0.00000000 0.00000000 0.00000000 214.4795500 0.68561100 0.00000000 0.00000000 0.00000000 0.00000000 287.6446000 0.00000000 -0.11206100 0.00000000 0.00000000 0.00000000 62.6200900 0.00000000 0.09013900 0.00000000 0.00000000 0.00000000 19.6917400 0.00000000 0.96433000 0.00000000 0.00000000 0.00000000 21.1232100 0.00000000 0.00000000 -0.29581700 0.00000000 0.00000000 7.3032860 0.00000000 0.00000000 0.27921700 0.00000000 0.00000000 2.4888500 0.00000000 0.00000000 0.90373000 0.00000000 0.00000000 2.3613740 0.00000000 0.00000000 0.00000000 -0.72024500 0.00000000 0.5860160 0.00000000 0.00000000 0.00000000 1.37684600 0.00000000 0.1944470 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 287.6446000 0.14752800 0.00000000 0.00000000 0.00000000 62.6200900 0.58689200 0.00000000 0.00000000 0.00000000 19.6917400 0.42950700 0.00000000 0.00000000 0.00000000 21.1232100 0.00000000 0.02607000 0.00000000 0.00000000 7.3032860 0.00000000 0.49225000 0.00000000 0.00000000 2.4888500 0.00000000 0.57427400 0.00000000 0.00000000 2.3613740 0.00000000 0.00000000 0.02877500 0.00000000 0.5860160 0.00000000 0.00000000 0.98333900 0.00000000 0.1944470 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 37.3681030 0.14794700 9.8543130 0.51217200 2.7327950 0.57295000 A 37 $ RUBIDIUM (15s,12p,3d) -> [6s,5p,1d] $ S-TYPE FUNCTIONS 15 6 0 6816.7225000 0.06249600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1033.0007000 0.37195000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 226.9086100 0.68572900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 304.1283000 0.00000000 -0.11233000 0.00000000 0.00000000 0.00000000 0.00000000 66.2605800 0.00000000 0.09075100 0.00000000 0.00000000 0.00000000 0.00000000 20.9194500 0.00000000 0.96394100 0.00000000 0.00000000 0.00000000 0.00000000 22.4653300 0.00000000 0.00000000 -0.30048500 0.00000000 0.00000000 0.00000000 7.8774680 0.00000000 0.00000000 0.27835700 0.00000000 0.00000000 0.00000000 2.7052710 0.00000000 0.00000000 0.90761000 0.00000000 0.00000000 0.00000000 2.6921160 0.00000000 0.00000000 0.00000000 -0.33116200 0.00000000 0.00000000 0.7230560 0.00000000 0.00000000 0.00000000 0.50969900 0.00000000 0.00000000 0.2598380 0.00000000 0.00000000 0.00000000 0.69824600 0.00000000 0.00000000 0.1897140 0.00000000 0.00000000 0.00000000 0.00000000 -0.27119300 0.00000000 0.0339970 0.00000000 0.00000000 0.00000000 0.00000000 1.14155000 0.00000000 0.0147120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 304.1283000 0.14844100 0.00000000 0.00000000 0.00000000 0.00000000 66.2605800 0.58912500 0.00000000 0.00000000 0.00000000 0.00000000 20.9194500 0.42582500 0.00000000 0.00000000 0.00000000 0.00000000 22.4653300 0.00000000 0.02445400 0.00000000 0.00000000 0.00000000 7.8774680 0.00000000 0.49445400 0.00000000 0.00000000 0.00000000 2.7052710 0.00000000 0.57185700 0.00000000 0.00000000 0.00000000 2.6921160 0.00000000 0.00000000 0.01190100 0.00000000 0.00000000 0.7230560 0.00000000 0.00000000 0.49517300 0.00000000 0.00000000 0.2598380 0.00000000 0.00000000 0.57372400 0.00000000 0.00000000 0.1897140 0.00000000 0.00000000 0.00000000 0.00030800 0.00000000 0.0339970 0.00000000 0.00000000 0.00000000 0.99986500 0.00000000 0.0147120 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 40.8660310 0.14660400 10.8408850 0.51272500 3.0508340 0.56998000 A 38 $ STRONTIUM (15s,12p,3d) -> [6s,5p,1d] $ S-TYPE FUNCTIONS 15 6 0 7215.4735000 0.06228200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1092.8519000 0.37131000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 239.9818200 0.68644400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 322.1246000 0.00000000 -0.11223500 0.00000000 0.00000000 0.00000000 0.00000000 70.0904600 0.00000000 0.08954400 0.00000000 0.00000000 0.00000000 0.00000000 22.1764100 0.00000000 0.96481300 0.00000000 0.00000000 0.00000000 0.00000000 23.9276300 0.00000000 0.00000000 -0.30247200 0.00000000 0.00000000 0.00000000 8.4751140 0.00000000 0.00000000 0.27008400 0.00000000 0.00000000 0.00000000 2.9429340 0.00000000 0.00000000 0.91592000 0.00000000 0.00000000 0.00000000 2.9409660 0.00000000 0.00000000 0.00000000 -0.35198500 0.00000000 0.00000000 0.8523560 0.00000000 0.00000000 0.00000000 0.49725500 0.00000000 0.00000000 0.3215370 0.00000000 0.00000000 0.00000000 0.72386000 0.00000000 0.00000000 0.3480420 0.00000000 0.00000000 0.00000000 0.00000000 -0.28514700 0.00000000 0.0481770 0.00000000 0.00000000 0.00000000 0.00000000 1.12093900 0.00000000 0.0218030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 322.1246000 0.14883700 0.00000000 0.00000000 0.00000000 0.00000000 70.0904600 0.59194700 0.00000000 0.00000000 0.00000000 0.00000000 22.1764100 0.42217100 0.00000000 0.00000000 0.00000000 0.00000000 23.9276300 0.00000000 0.02483700 0.00000000 0.00000000 0.00000000 8.4751140 0.00000000 0.49347800 0.00000000 0.00000000 0.00000000 2.9429340 0.00000000 0.57098300 0.00000000 0.00000000 0.00000000 2.9409660 0.00000000 0.00000000 0.00972300 0.00000000 0.00000000 0.8523560 0.00000000 0.00000000 0.49832200 0.00000000 0.00000000 0.3215370 0.00000000 0.00000000 0.56505600 0.00000000 0.00000000 0.3480420 0.00000000 0.00000000 0.00000000 0.00030800 0.00000000 0.0481770 0.00000000 0.00000000 0.00000000 0.99989300 0.00000000 0.0218030 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 44.5661150 0.14512700 11.8814890 0.51306800 3.3875580 0.56766400 A 39 $ YTTRIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 7646.4210000 0.06189100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1156.8630000 0.37020700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 253.7152000 0.68775600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 341.8540000 0.00000000 -0.11190000 0.00000000 0.00000000 0.00000000 0.00000000 74.2098600 0.00000000 0.08680500 0.00000000 0.00000000 0.00000000 0.00000000 23.5135200 0.00000000 0.96678500 0.00000000 0.00000000 0.00000000 0.00000000 18.8626000 0.00000000 0.00000000 -1.47787300 0.00000000 0.00000000 0.00000000 16.4540500 0.00000000 0.00000000 1.34725900 0.00000000 0.00000000 0.00000000 3.4845000 0.00000000 0.00000000 1.00623100 0.00000000 0.00000000 0.00000000 3.2217330 0.00000000 0.00000000 0.00000000 -0.36995800 0.00000000 0.00000000 1.0507050 0.00000000 0.00000000 0.00000000 0.43086400 0.00000000 0.00000000 0.3925920 0.00000000 0.00000000 0.00000000 0.80208700 0.00000000 0.00000000 0.4327640 0.00000000 0.00000000 0.00000000 0.00000000 -0.34645800 0.00000000 0.0570120 0.00000000 0.00000000 0.00000000 0.00000000 1.13277700 0.00000000 0.0237540 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 341.8540000 0.14857200 0.00000000 0.00000000 0.00000000 0.00000000 74.2098600 0.59430700 0.00000000 0.00000000 0.00000000 0.00000000 23.5135200 0.41960400 0.00000000 0.00000000 0.00000000 0.00000000 18.8626000 0.00000000 -0.70414100 0.00000000 0.00000000 0.00000000 16.4540500 0.00000000 1.05786200 0.00000000 0.00000000 0.00000000 3.4845000 0.00000000 0.73938200 0.00000000 0.00000000 0.00000000 3.2217330 0.00000000 0.00000000 0.00249400 0.00000000 0.00000000 1.0507050 0.00000000 0.00000000 0.45376200 0.00000000 0.00000000 0.3925920 0.00000000 0.00000000 0.61306800 0.00000000 0.00000000 0.4327640 0.00000000 0.00000000 0.00000000 -0.00133700 0.00000000 0.0570120 0.00000000 0.00000000 0.00000000 1.00044000 0.00000000 0.0237540 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 50.3537500 0.13679600 0.00000000 0.00000000 13.5307800 0.50190600 0.00000000 0.00000000 3.9449960 0.57886000 0.00000000 0.00000000 1.5301370 0.00000000 0.33840300 0.00000000 0.6300670 0.00000000 0.72932900 0.00000000 0.2165880 0.00000000 0.00000000 1.00000000 A 40 $ ZIRCONIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 8084.5920000 0.06157800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1221.6680000 0.36939900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 267.6917000 0.68872800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 361.0212000 0.00000000 -0.11190700 0.00000000 0.00000000 0.00000000 0.00000000 78.3049500 0.00000000 0.08584000 0.00000000 0.00000000 0.00000000 0.00000000 24.8452300 0.00000000 0.96751300 0.00000000 0.00000000 0.00000000 0.00000000 20.0062800 0.00000000 0.00000000 -1.54434900 0.00000000 0.00000000 0.00000000 17.5741500 0.00000000 0.00000000 1.40959600 0.00000000 0.00000000 0.00000000 3.7429850 0.00000000 0.00000000 1.00934900 0.00000000 0.00000000 0.00000000 3.5547880 0.00000000 0.00000000 0.00000000 -0.37938700 0.00000000 0.00000000 1.1789920 0.00000000 0.00000000 0.00000000 0.42328500 0.00000000 0.00000000 0.4446970 0.00000000 0.00000000 0.00000000 0.81406800 0.00000000 0.00000000 0.5050490 0.00000000 0.00000000 0.00000000 0.00000000 -0.32951200 0.00000000 0.0621160 0.00000000 0.00000000 0.00000000 0.00000000 1.12070900 0.00000000 0.0255800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 361.0212000 0.14876200 0.00000000 0.00000000 0.00000000 0.00000000 78.3049500 0.59656900 0.00000000 0.00000000 0.00000000 0.00000000 24.8452300 0.41678500 0.00000000 0.00000000 0.00000000 0.00000000 20.0062800 0.00000000 -0.75684800 0.00000000 0.00000000 0.00000000 17.5741500 0.00000000 1.11209000 0.00000000 0.00000000 0.00000000 3.7429850 0.00000000 0.73680200 0.00000000 0.00000000 0.00000000 3.5547880 0.00000000 0.00000000 0.00259900 0.00000000 0.00000000 1.1789920 0.00000000 0.00000000 0.45997600 0.00000000 0.00000000 0.4446970 0.00000000 0.00000000 0.60584900 0.00000000 0.00000000 0.5050490 0.00000000 0.00000000 0.00000000 -0.00124900 0.00000000 0.0621160 0.00000000 0.00000000 0.00000000 1.00038400 0.00000000 0.0255800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 54.7232300 0.13482400 0.00000000 0.00000000 14.7741600 0.50055400 0.00000000 0.00000000 4.3589610 0.57878200 0.00000000 0.00000000 1.8628420 0.00000000 0.28503200 0.00000000 0.6433130 0.00000000 0.79720700 0.00000000 0.1993950 0.00000000 0.00000000 1.00000000 A 41 $ NIOBIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 8466.5170000 0.06180400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1281.2610000 0.36980500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 281.2311000 0.68807900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 379.4729000 0.00000000 -0.11210600 0.00000000 0.00000000 0.00000000 0.00000000 82.3358900 0.00000000 0.08650300 0.00000000 0.00000000 0.00000000 0.00000000 26.2224800 0.00000000 0.96705700 0.00000000 0.00000000 0.00000000 0.00000000 21.1629400 0.00000000 0.00000000 -1.55513100 0.00000000 0.00000000 0.00000000 18.5897800 0.00000000 0.00000000 1.41793900 0.00000000 0.00000000 0.00000000 4.0099810 0.00000000 0.00000000 1.01062000 0.00000000 0.00000000 0.00000000 3.8363750 0.00000000 0.00000000 0.00000000 -0.38910400 0.00000000 0.00000000 1.3033250 0.00000000 0.00000000 0.00000000 0.43497000 0.00000000 0.00000000 0.4934310 0.00000000 0.00000000 0.00000000 0.81159000 0.00000000 0.00000000 0.5723730 0.00000000 0.00000000 0.00000000 0.00000000 -0.31560900 0.00000000 0.0682030 0.00000000 0.00000000 0.00000000 0.00000000 1.11404700 0.00000000 0.0271570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 379.4729000 0.14966700 0.00000000 0.00000000 0.00000000 0.00000000 82.3358900 0.59871800 0.00000000 0.00000000 0.00000000 0.00000000 26.2224800 0.41323800 0.00000000 0.00000000 0.00000000 0.00000000 21.1629400 0.00000000 -0.75546200 0.00000000 0.00000000 0.00000000 18.5897800 0.00000000 1.11396600 0.00000000 0.00000000 0.00000000 4.0099810 0.00000000 0.73276700 0.00000000 0.00000000 0.00000000 3.8363750 0.00000000 0.00000000 0.00329000 0.00000000 0.00000000 1.3033250 0.00000000 0.00000000 0.47164500 0.00000000 0.00000000 0.4934310 0.00000000 0.00000000 0.59369900 0.00000000 0.00000000 0.5723730 0.00000000 0.00000000 0.00000000 -0.00113300 0.00000000 0.0682030 0.00000000 0.00000000 0.00000000 1.00033800 0.00000000 0.0271570 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 59.0121900 0.13371000 0.00000000 0.00000000 16.0127900 0.50003900 0.00000000 0.00000000 4.7771850 0.57753800 0.00000000 0.00000000 1.9704430 0.00000000 0.31068100 0.00000000 0.6619350 0.00000000 0.78006900 0.00000000 0.2059970 0.00000000 0.00000000 1.00000000 A 42 $ MOLYBDENUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 8899.4910000 0.06170600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1346.7640000 0.36945400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 295.6352000 0.68843400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 399.3139000 0.00000000 -0.11214400 0.00000000 0.00000000 0.00000000 0.00000000 86.5935600 0.00000000 0.08601100 0.00000000 0.00000000 0.00000000 0.00000000 27.6390400 0.00000000 0.96743300 0.00000000 0.00000000 0.00000000 0.00000000 22.5029200 0.00000000 0.00000000 -1.42230600 0.00000000 0.00000000 0.00000000 19.4917100 0.00000000 0.00000000 1.28418500 0.00000000 0.00000000 0.00000000 4.2781800 0.00000000 0.00000000 1.01086600 0.00000000 0.00000000 0.00000000 4.1630210 0.00000000 0.00000000 0.00000000 -0.39642300 0.00000000 0.00000000 1.4353050 0.00000000 0.00000000 0.00000000 0.43707900 0.00000000 0.00000000 0.5437820 0.00000000 0.00000000 0.00000000 0.81484600 0.00000000 0.00000000 0.6318010 0.00000000 0.00000000 0.00000000 0.00000000 -0.30336200 0.00000000 0.0732580 0.00000000 0.00000000 0.00000000 0.00000000 1.10841300 0.00000000 0.0280250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 399.3139000 0.15006600 0.00000000 0.00000000 0.00000000 0.00000000 86.5935600 0.60076900 0.00000000 0.00000000 0.00000000 0.00000000 27.6390400 0.41038600 0.00000000 0.00000000 0.00000000 0.00000000 22.5029200 0.00000000 -0.66806600 0.00000000 0.00000000 0.00000000 19.4917100 0.00000000 1.03034600 0.00000000 0.00000000 0.00000000 4.2781800 0.00000000 0.72834800 0.00000000 0.00000000 0.00000000 4.1630210 0.00000000 0.00000000 0.00296300 0.00000000 0.00000000 1.4353050 0.00000000 0.00000000 0.47914700 0.00000000 0.00000000 0.5437820 0.00000000 0.00000000 0.58648700 0.00000000 0.00000000 0.6318010 0.00000000 0.00000000 0.00000000 -0.00107900 0.00000000 0.0732580 0.00000000 0.00000000 0.00000000 1.00031300 0.00000000 0.0280250 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 63.7804500 0.13173900 0.00000000 0.00000000 17.3735800 0.49853200 0.00000000 0.00000000 5.2307840 0.57817800 0.00000000 0.00000000 2.2709370 0.00000000 0.31126400 0.00000000 0.7546530 0.00000000 0.78103400 0.00000000 0.2351420 0.00000000 0.00000000 1.00000000 A 43 $ TECHNETIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 9329.4820000 0.06171200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1412.5060000 0.36933700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 310.2643000 0.68847200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 418.8175000 0.00000000 -0.11240300 0.00000000 0.00000000 0.00000000 0.00000000 91.2507800 0.00000000 0.08531800 0.00000000 0.00000000 0.00000000 0.00000000 29.1121200 0.00000000 0.96817700 0.00000000 0.00000000 0.00000000 0.00000000 25.9106400 0.00000000 0.00000000 -1.38044600 0.00000000 0.00000000 0.00000000 23.2677000 0.00000000 0.00000000 1.19790000 0.00000000 0.00000000 0.00000000 4.7070830 0.00000000 0.00000000 1.05264900 0.00000000 0.00000000 0.00000000 4.4411380 0.00000000 0.00000000 0.00000000 -0.40411400 0.00000000 0.00000000 1.5956390 0.00000000 0.00000000 0.00000000 0.43983800 0.00000000 0.00000000 0.5955600 0.00000000 0.00000000 0.00000000 0.82193600 0.00000000 0.00000000 0.6738810 0.00000000 0.00000000 0.00000000 0.00000000 -0.27000300 0.00000000 0.0772410 0.00000000 0.00000000 0.00000000 0.00000000 1.09915000 0.00000000 0.0286960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 418.8175000 0.15007200 0.00000000 0.00000000 0.00000000 0.00000000 91.2507800 0.60005700 0.00000000 0.00000000 0.00000000 0.00000000 29.1121200 0.41098600 0.00000000 0.00000000 0.00000000 0.00000000 25.9106400 0.00000000 -1.65527100 0.00000000 0.00000000 0.00000000 23.2677000 0.00000000 1.98602000 0.00000000 0.00000000 0.00000000 4.7070830 0.00000000 0.72903400 0.00000000 0.00000000 0.00000000 4.4411380 0.00000000 0.00000000 0.01229100 0.00000000 0.00000000 1.5956390 0.00000000 0.00000000 0.46320700 0.00000000 0.00000000 0.5955600 0.00000000 0.00000000 0.59838300 0.00000000 0.00000000 0.6738810 0.00000000 0.00000000 0.00000000 -0.00092000 0.00000000 0.0772410 0.00000000 0.00000000 0.00000000 1.00026400 0.00000000 0.0286960 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 68.7837500 0.12969300 0.00000000 0.00000000 18.8038900 0.49661900 0.00000000 0.00000000 5.7052280 0.57954700 0.00000000 0.00000000 2.5991640 0.00000000 0.30921900 0.00000000 0.8622760 0.00000000 0.78290600 0.00000000 0.2706070 0.00000000 0.00000000 1.00000000 A 44 $ RUTHENIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 9786.1610000 0.06160500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1481.4770000 0.36898200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 325.4122000 0.68884500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 439.8665000 0.00000000 -0.11239100 0.00000000 0.00000000 0.00000000 0.00000000 95.7627300 0.00000000 0.08469400 0.00000000 0.00000000 0.00000000 0.00000000 30.6056600 0.00000000 0.96863800 0.00000000 0.00000000 0.00000000 0.00000000 27.2773700 0.00000000 0.00000000 -1.39555300 0.00000000 0.00000000 0.00000000 24.5108200 0.00000000 0.00000000 1.21085200 0.00000000 0.00000000 0.00000000 5.0089460 0.00000000 0.00000000 1.05404500 0.00000000 0.00000000 0.00000000 4.7658120 0.00000000 0.00000000 0.00000000 -0.41036300 0.00000000 0.00000000 1.7345310 0.00000000 0.00000000 0.00000000 0.44800300 0.00000000 0.00000000 0.6466360 0.00000000 0.00000000 0.00000000 0.81980800 0.00000000 0.00000000 0.7406620 0.00000000 0.00000000 0.00000000 0.00000000 -0.26396600 0.00000000 0.0821710 0.00000000 0.00000000 0.00000000 0.00000000 1.09485700 0.00000000 0.0300970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 439.8665000 0.15037900 0.00000000 0.00000000 0.00000000 0.00000000 95.7627300 0.60192900 0.00000000 0.00000000 0.00000000 0.00000000 30.6056600 0.40846400 0.00000000 0.00000000 0.00000000 0.00000000 27.2773700 0.00000000 -1.66861800 0.00000000 0.00000000 0.00000000 24.5108200 0.00000000 2.00279000 0.00000000 0.00000000 0.00000000 5.0089460 0.00000000 0.72514400 0.00000000 0.00000000 0.00000000 4.7658120 0.00000000 0.00000000 0.01127400 0.00000000 0.00000000 1.7345310 0.00000000 0.00000000 0.47270300 0.00000000 0.00000000 0.6466360 0.00000000 0.00000000 0.58984300 0.00000000 0.00000000 0.7406620 0.00000000 0.00000000 0.00000000 -0.00076200 0.00000000 0.0821710 0.00000000 0.00000000 0.00000000 1.00021200 0.00000000 0.0300970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 73.9833000 0.12776000 0.00000000 0.00000000 20.2814900 0.49514700 0.00000000 0.00000000 6.1942980 0.58065500 0.00000000 0.00000000 2.8891080 0.00000000 0.31599400 0.00000000 0.9539610 0.00000000 0.77806600 0.00000000 0.2958810 0.00000000 0.00000000 1.00000000 A 45 $ RHODIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 10217.7100000 0.06173200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1548.4120000 0.36915300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 340.4990000 0.68851400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 460.7593000 0.00000000 -0.11244600 0.00000000 0.00000000 0.00000000 0.00000000 100.3289000 0.00000000 0.08438100 0.00000000 0.00000000 0.00000000 0.00000000 32.1397100 0.00000000 0.96890200 0.00000000 0.00000000 0.00000000 0.00000000 28.7932900 0.00000000 0.00000000 -1.40409100 0.00000000 0.00000000 0.00000000 25.9176800 0.00000000 0.00000000 1.21616900 0.00000000 0.00000000 0.00000000 5.3206400 0.00000000 0.00000000 1.05655500 0.00000000 0.00000000 0.00000000 5.1097480 0.00000000 0.00000000 0.00000000 -0.41264700 0.00000000 0.00000000 1.8754140 0.00000000 0.00000000 0.00000000 0.45188500 0.00000000 0.00000000 0.6995580 0.00000000 0.00000000 0.00000000 0.81889900 0.00000000 0.00000000 0.8005710 0.00000000 0.00000000 0.00000000 0.00000000 -0.25534800 0.00000000 0.0873210 0.00000000 0.00000000 0.00000000 0.00000000 1.09130800 0.00000000 0.0314070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 460.7593000 0.15085800 0.00000000 0.00000000 0.00000000 0.00000000 100.3289000 0.60351400 0.00000000 0.00000000 0.00000000 0.00000000 32.1397100 0.40602500 0.00000000 0.00000000 0.00000000 0.00000000 28.7932900 0.00000000 -1.71221800 0.00000000 0.00000000 0.00000000 25.9176800 0.00000000 2.04760300 0.00000000 0.00000000 0.00000000 5.3206400 0.00000000 0.72298300 0.00000000 0.00000000 0.00000000 5.1097480 0.00000000 0.00000000 0.00937400 0.00000000 0.00000000 1.8754140 0.00000000 0.00000000 0.48155400 0.00000000 0.00000000 0.6995580 0.00000000 0.00000000 0.58223100 0.00000000 0.00000000 0.8005710 0.00000000 0.00000000 0.00000000 -0.00077600 0.00000000 0.0873210 0.00000000 0.00000000 0.00000000 1.00021200 0.00000000 0.0314070 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 79.2559700 0.12619000 0.00000000 0.00000000 21.7894500 0.49395400 0.00000000 0.00000000 6.6975180 0.58133000 0.00000000 0.00000000 3.1909080 0.00000000 0.32104000 0.00000000 1.0545750 0.00000000 0.77385200 0.00000000 0.3260790 0.00000000 0.00000000 1.00000000 A 46 $ PALLADIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 10728.7400000 0.06142900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1624.0740000 0.36832800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 356.7937000 0.68950300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 482.4783000 0.00000000 -0.11267900 0.00000000 0.00000000 0.00000000 0.00000000 105.0590000 0.00000000 0.08461200 0.00000000 0.00000000 0.00000000 0.00000000 33.6814500 0.00000000 0.96878700 0.00000000 0.00000000 0.00000000 0.00000000 30.1865400 0.00000000 0.00000000 -1.41854700 0.00000000 0.00000000 0.00000000 27.1664200 0.00000000 0.00000000 1.22944400 0.00000000 0.00000000 0.00000000 5.6359340 0.00000000 0.00000000 1.05708300 0.00000000 0.00000000 0.00000000 5.4753740 0.00000000 0.00000000 0.00000000 -0.41726100 0.00000000 0.00000000 1.9976040 0.00000000 0.00000000 0.00000000 0.47058800 0.00000000 0.00000000 0.7439300 0.00000000 0.00000000 0.00000000 0.80463600 0.00000000 0.00000000 0.8901630 0.00000000 0.00000000 0.00000000 0.00000000 -0.27843200 0.00000000 0.0928210 0.00000000 0.00000000 0.00000000 0.00000000 1.09302800 0.00000000 0.0337740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 482.4783000 0.15107900 0.00000000 0.00000000 0.00000000 0.00000000 105.0590000 0.60509200 0.00000000 0.00000000 0.00000000 0.00000000 33.6814500 0.40398000 0.00000000 0.00000000 0.00000000 0.00000000 30.1865400 0.00000000 -1.70981700 0.00000000 0.00000000 0.00000000 27.1664200 0.00000000 2.04930800 0.00000000 0.00000000 0.00000000 5.6359340 0.00000000 0.71863000 0.00000000 0.00000000 0.00000000 5.4753740 0.00000000 0.00000000 0.01158400 0.00000000 0.00000000 1.9976040 0.00000000 0.00000000 0.49745500 0.00000000 0.00000000 0.7439300 0.00000000 0.00000000 0.56552700 0.00000000 0.00000000 0.8901630 0.00000000 0.00000000 0.00000000 -0.00127200 0.00000000 0.0928210 0.00000000 0.00000000 0.00000000 1.00033200 0.00000000 0.0337740 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 84.2369100 0.12564300 0.00000000 0.00000000 23.2491900 0.49372000 0.00000000 0.00000000 7.1967600 0.58034300 0.00000000 0.00000000 3.4730770 0.00000000 0.32815400 0.00000000 1.1480500 0.00000000 0.76802700 0.00000000 0.3548110 0.00000000 0.00000000 1.00000000 A 47 $ SILVER (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 11190.7800000 0.06149500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1695.0770000 0.36840500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 372.6752000 0.68932500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 504.6162000 0.00000000 -0.11265800 0.00000000 0.00000000 0.00000000 0.00000000 109.8718000 0.00000000 0.08402800 0.00000000 0.00000000 0.00000000 0.00000000 35.2951300 0.00000000 0.96923400 0.00000000 0.00000000 0.00000000 0.00000000 31.5687700 0.00000000 0.00000000 -1.42202800 0.00000000 0.00000000 0.00000000 28.3439700 0.00000000 0.00000000 1.23409800 0.00000000 0.00000000 0.00000000 5.9451270 0.00000000 0.00000000 1.05568300 0.00000000 0.00000000 0.00000000 5.8002560 0.00000000 0.00000000 0.00000000 -0.41961700 0.00000000 0.00000000 2.1272560 0.00000000 0.00000000 0.00000000 0.48435000 0.00000000 0.00000000 0.7935510 0.00000000 0.00000000 0.00000000 0.79520300 0.00000000 0.00000000 0.9285440 0.00000000 0.00000000 0.00000000 0.00000000 -0.25230000 0.00000000 0.0972550 0.00000000 0.00000000 0.00000000 0.00000000 1.08739200 0.00000000 0.0349330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 504.6162000 0.15148000 0.00000000 0.00000000 0.00000000 0.00000000 109.8718000 0.60651400 0.00000000 0.00000000 0.00000000 0.00000000 35.2951300 0.40183000 0.00000000 0.00000000 0.00000000 0.00000000 31.5687700 0.00000000 -1.67336600 0.00000000 0.00000000 0.00000000 28.3439700 0.00000000 2.01897600 0.00000000 0.00000000 0.00000000 5.9451270 0.00000000 0.71268900 0.00000000 0.00000000 0.00000000 5.8002560 0.00000000 0.00000000 0.01430400 0.00000000 0.00000000 2.1272560 0.00000000 0.00000000 0.50719400 0.00000000 0.00000000 0.7935510 0.00000000 0.00000000 0.55397400 0.00000000 0.00000000 0.9285440 0.00000000 0.00000000 0.00000000 -0.00148100 0.00000000 0.0972550 0.00000000 0.00000000 0.00000000 1.00038800 0.00000000 0.0349330 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 89.9333500 0.12401600 0.00000000 0.00000000 24.8749600 0.49238300 0.00000000 0.00000000 7.7381910 0.58149700 0.00000000 0.00000000 3.7965570 0.00000000 0.33142600 0.00000000 1.2566440 0.00000000 0.76516300 0.00000000 0.3881330 0.00000000 0.00000000 1.00000000 A 48 $ CADMIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 11686.0900000 0.06142700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1770.1110000 0.36815700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 389.2090000 0.68957200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 527.6004000 0.00000000 -0.11259200 0.00000000 0.00000000 0.00000000 0.00000000 114.8329000 0.00000000 0.08327000 0.00000000 0.00000000 0.00000000 0.00000000 36.9582900 0.00000000 0.96979800 0.00000000 0.00000000 0.00000000 0.00000000 33.0154800 0.00000000 0.00000000 -1.40647100 0.00000000 0.00000000 0.00000000 29.5454300 0.00000000 0.00000000 1.21815600 0.00000000 0.00000000 0.00000000 6.2785080 0.00000000 0.00000000 1.05552000 0.00000000 0.00000000 0.00000000 6.1505960 0.00000000 0.00000000 0.00000000 -0.42292100 0.00000000 0.00000000 2.2597460 0.00000000 0.00000000 0.00000000 0.49877100 0.00000000 0.00000000 0.8414260 0.00000000 0.00000000 0.00000000 0.78507600 0.00000000 0.00000000 0.9490690 0.00000000 0.00000000 0.00000000 0.00000000 -0.22155500 0.00000000 0.1014880 0.00000000 0.00000000 0.00000000 0.00000000 1.08094400 0.00000000 0.0359870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 527.6004000 0.15180500 0.00000000 0.00000000 0.00000000 0.00000000 114.8329000 0.60776000 0.00000000 0.00000000 0.00000000 0.00000000 36.9582900 0.39996300 0.00000000 0.00000000 0.00000000 0.00000000 33.0154800 0.00000000 -1.60902400 0.00000000 0.00000000 0.00000000 29.5454300 0.00000000 1.95956800 0.00000000 0.00000000 0.00000000 6.2785080 0.00000000 0.70802700 0.00000000 0.00000000 0.00000000 6.1505960 0.00000000 0.00000000 0.01448200 0.00000000 0.00000000 2.2597460 0.00000000 0.00000000 0.51866100 0.00000000 0.00000000 0.8414260 0.00000000 0.00000000 0.54266600 0.00000000 0.00000000 0.9490690 0.00000000 0.00000000 0.00000000 -0.00154000 0.00000000 0.1014880 0.00000000 0.00000000 0.00000000 1.00041200 0.00000000 0.0359870 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 95.4727400 0.12308300 0.00000000 0.00000000 26.4819600 0.49167700 0.00000000 0.00000000 8.2828860 0.58154100 0.00000000 0.00000000 4.0821410 0.00000000 0.33794100 0.00000000 1.3572790 0.00000000 0.75916800 0.00000000 0.4208310 0.00000000 0.00000000 1.00000000 A 49 $ INDIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 12214.5470000 0.06124800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1848.9136000 0.36767500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 406.3683300 0.69013600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 550.4423000 0.00000000 -0.11270900 0.00000000 0.00000000 0.00000000 0.00000000 119.7744000 0.00000000 0.08344400 0.00000000 0.00000000 0.00000000 0.00000000 38.6692700 0.00000000 0.96968800 0.00000000 0.00000000 0.00000000 0.00000000 47.0293100 0.00000000 0.00000000 -0.27589500 0.00000000 0.00000000 0.00000000 22.4964200 0.00000000 0.00000000 0.05977300 0.00000000 0.00000000 0.00000000 6.6971170 0.00000000 0.00000000 1.08214800 0.00000000 0.00000000 0.00000000 6.5723600 0.00000000 0.00000000 0.00000000 -0.42848300 0.00000000 0.00000000 2.5021580 0.00000000 0.00000000 0.00000000 0.46336400 0.00000000 0.00000000 0.9420250 0.00000000 0.00000000 0.00000000 0.82196800 0.00000000 0.00000000 1.0012210 0.00000000 0.00000000 0.00000000 0.00000000 -0.43641700 0.00000000 0.1659700 0.00000000 0.00000000 0.00000000 0.00000000 1.18989300 0.00000000 0.0543400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 550.4423000 0.15237000 0.00000000 0.00000000 0.00000000 0.00000000 119.7744000 0.60965100 0.00000000 0.00000000 0.00000000 0.00000000 38.6692700 0.39702500 0.00000000 0.00000000 0.00000000 0.00000000 47.0293100 0.00000000 -0.14084800 0.00000000 0.00000000 0.00000000 22.4964200 0.00000000 0.52908700 0.00000000 0.00000000 0.00000000 6.6971170 0.00000000 0.66206800 0.00000000 0.00000000 0.00000000 6.5723600 0.00000000 0.00000000 0.01091300 0.00000000 0.00000000 2.5021580 0.00000000 0.00000000 0.50367600 0.00000000 0.00000000 0.9420250 0.00000000 0.00000000 0.55818100 0.00000000 0.00000000 1.0012210 0.00000000 0.00000000 0.00000000 0.02316300 0.00000000 0.1659700 0.00000000 0.00000000 0.00000000 0.99033100 0.00000000 0.0543400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 102.1735600 0.12055600 0.00000000 28.3946320 0.48849800 0.00000000 8.9248050 0.58501900 0.00000000 4.5353640 0.00000000 0.25085700 1.5371480 0.00000000 0.56931100 0.4994920 0.00000000 0.38406400 A 50 $ TIN (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 12741.6740000 0.06113500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1928.4692000 0.36729300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 423.8079700 0.69054500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 574.2875000 0.00000000 -0.11274600 0.00000000 0.00000000 0.00000000 0.00000000 124.9537000 0.00000000 0.08286300 0.00000000 0.00000000 0.00000000 0.00000000 40.3957600 0.00000000 0.97015100 0.00000000 0.00000000 0.00000000 0.00000000 48.8066200 0.00000000 0.00000000 -0.28245300 0.00000000 0.00000000 0.00000000 23.8358800 0.00000000 0.00000000 0.06605600 0.00000000 0.00000000 0.00000000 7.0482960 0.00000000 0.00000000 1.08198700 0.00000000 0.00000000 0.00000000 6.9733780 0.00000000 0.00000000 0.00000000 -0.43403600 0.00000000 0.00000000 2.6930400 0.00000000 0.00000000 0.00000000 0.46102900 0.00000000 0.00000000 1.0259580 0.00000000 0.00000000 0.00000000 0.82855800 0.00000000 0.00000000 1.1314630 0.00000000 0.00000000 0.00000000 0.00000000 -0.52520800 0.00000000 0.2034090 0.00000000 0.00000000 0.00000000 0.00000000 1.22922600 0.00000000 0.0705640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 574.2875000 0.15258000 0.00000000 0.00000000 0.00000000 0.00000000 124.9537000 0.61101100 0.00000000 0.00000000 0.00000000 0.00000000 40.3957600 0.39515500 0.00000000 0.00000000 0.00000000 0.00000000 48.8066200 0.00000000 -0.15096300 0.00000000 0.00000000 0.00000000 23.8358800 0.00000000 0.53996800 0.00000000 0.00000000 0.00000000 7.0482960 0.00000000 0.66048200 0.00000000 0.00000000 0.00000000 6.9733780 0.00000000 0.00000000 0.01195100 0.00000000 0.00000000 2.6930400 0.00000000 0.00000000 0.50671900 0.00000000 0.00000000 1.0259580 0.00000000 0.00000000 0.55291100 0.00000000 0.00000000 1.1314630 0.00000000 0.00000000 0.00000000 0.02107100 0.00000000 0.2034090 0.00000000 0.00000000 0.00000000 0.99059100 0.00000000 0.0705640 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 108.0563000 0.11982400 0.00000000 30.1315760 0.48759100 0.00000000 9.5300360 0.58498700 0.00000000 4.9626100 0.00000000 0.25294900 1.7120830 0.00000000 0.57276100 0.5771950 0.00000000 0.36903900 A 51 $ ANTIMONY (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 13289.3830000 0.06098400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2010.5218000 0.36684900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 441.6981500 0.69105000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 598.8890000 0.00000000 -0.11272000 0.00000000 0.00000000 0.00000000 0.00000000 130.0385000 0.00000000 0.08264400 0.00000000 0.00000000 0.00000000 0.00000000 42.1328600 0.00000000 0.97025800 0.00000000 0.00000000 0.00000000 0.00000000 51.5133300 0.00000000 0.00000000 -0.27704300 0.00000000 0.00000000 0.00000000 24.4359500 0.00000000 0.00000000 0.05750300 0.00000000 0.00000000 0.00000000 7.4209310 0.00000000 0.00000000 1.08470300 0.00000000 0.00000000 0.00000000 7.3142350 0.00000000 0.00000000 0.00000000 -0.44038100 0.00000000 0.00000000 2.8440530 0.00000000 0.00000000 0.00000000 0.47373400 0.00000000 0.00000000 1.1058550 0.00000000 0.00000000 0.00000000 0.82213500 0.00000000 0.00000000 1.2786370 0.00000000 0.00000000 0.00000000 0.00000000 -0.60169500 0.00000000 0.2412320 0.00000000 0.00000000 0.00000000 0.00000000 1.25869200 0.00000000 0.0866300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 598.8890000 0.15306700 0.00000000 0.00000000 0.00000000 0.00000000 130.0385000 0.61359700 0.00000000 0.00000000 0.00000000 0.00000000 42.1328600 0.39169900 0.00000000 0.00000000 0.00000000 0.00000000 51.5133300 0.00000000 -0.13787000 0.00000000 0.00000000 0.00000000 24.4359500 0.00000000 0.53635500 0.00000000 0.00000000 0.00000000 7.4209310 0.00000000 0.65086800 0.00000000 0.00000000 0.00000000 7.3142350 0.00000000 0.00000000 0.01530500 0.00000000 0.00000000 2.8440530 0.00000000 0.00000000 0.51608300 0.00000000 0.00000000 1.1058550 0.00000000 0.00000000 0.53875700 0.00000000 0.00000000 1.2786370 0.00000000 0.00000000 0.00000000 0.02225300 0.00000000 0.2412320 0.00000000 0.00000000 0.00000000 0.98964300 0.00000000 0.0866300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 115.8095500 0.11662800 0.00000000 32.3058350 0.48343600 0.00000000 10.2503280 0.59014000 0.00000000 5.4862100 0.00000000 0.24836600 1.9216200 0.00000000 0.57431500 0.6660630 0.00000000 0.36430400 A 52 $ TELLERIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 13796.5600000 0.06108600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2088.8798000 0.36696300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 459.3931900 0.69079400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 623.2631000 0.00000000 -0.11282000 0.00000000 0.00000000 0.00000000 0.00000000 135.3600000 0.00000000 0.08225200 0.00000000 0.00000000 0.00000000 0.00000000 44.0004800 0.00000000 0.97060100 0.00000000 0.00000000 0.00000000 0.00000000 54.1907800 0.00000000 0.00000000 -0.27441200 0.00000000 0.00000000 0.00000000 25.8203900 0.00000000 0.00000000 0.05183000 0.00000000 0.00000000 0.00000000 7.8095830 0.00000000 0.00000000 1.08762200 0.00000000 0.00000000 0.00000000 7.7642170 0.00000000 0.00000000 0.00000000 -0.44673100 0.00000000 0.00000000 3.0439320 0.00000000 0.00000000 0.00000000 0.46947000 0.00000000 0.00000000 1.1992530 0.00000000 0.00000000 0.00000000 0.82981100 0.00000000 0.00000000 1.3403640 0.00000000 0.00000000 0.00000000 0.00000000 -0.59047000 0.00000000 0.2780880 0.00000000 0.00000000 0.00000000 0.00000000 1.28196800 0.00000000 0.0967260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 623.2631000 0.15341900 0.00000000 0.00000000 0.00000000 0.00000000 135.3600000 0.61490000 0.00000000 0.00000000 0.00000000 0.00000000 44.0004800 0.38951600 0.00000000 0.00000000 0.00000000 0.00000000 54.1907800 0.00000000 -0.14333100 0.00000000 0.00000000 0.00000000 25.8203900 0.00000000 0.53918800 0.00000000 0.00000000 0.00000000 7.8095830 0.00000000 0.65228500 0.00000000 0.00000000 0.00000000 7.7642170 0.00000000 0.00000000 0.01274600 0.00000000 0.00000000 3.0439320 0.00000000 0.00000000 0.52212300 0.00000000 0.00000000 1.1992530 0.00000000 0.00000000 0.53266100 0.00000000 0.00000000 1.3403640 0.00000000 0.00000000 0.00000000 0.02558800 0.00000000 0.2780880 0.00000000 0.00000000 0.00000000 0.98710200 0.00000000 0.0967260 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 121.4083000 0.11691400 0.00000000 34.0152170 0.48355600 0.00000000 10.8691380 0.58838600 0.00000000 5.8031110 0.00000000 0.26019400 2.0580660 0.00000000 0.57977600 0.7328300 0.00000000 0.34055800 A 53 $ IODINE (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 14351.1860000 0.06100300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2173.0741000 0.36664000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 477.8720500 0.69113100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 648.1887000 0.00000000 -0.11285100 0.00000000 0.00000000 0.00000000 0.00000000 140.3064000 0.00000000 0.08322800 0.00000000 0.00000000 0.00000000 0.00000000 45.6988000 0.00000000 0.96975200 0.00000000 0.00000000 0.00000000 0.00000000 56.6946900 0.00000000 0.00000000 -0.27369700 0.00000000 0.00000000 0.00000000 27.4887500 0.00000000 0.00000000 0.04650000 0.00000000 0.00000000 0.00000000 8.2090960 0.00000000 0.00000000 1.09157600 0.00000000 0.00000000 0.00000000 8.1916790 0.00000000 0.00000000 0.00000000 -0.45082800 0.00000000 0.00000000 3.2445960 0.00000000 0.00000000 0.00000000 0.46320900 0.00000000 0.00000000 1.3004890 0.00000000 0.00000000 0.00000000 0.83863600 0.00000000 0.00000000 1.4513800 0.00000000 0.00000000 0.00000000 0.00000000 -0.66585200 0.00000000 0.3281030 0.00000000 0.00000000 0.00000000 0.00000000 1.32858400 0.00000000 0.1150760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 648.1887000 0.15411400 0.00000000 0.00000000 0.00000000 0.00000000 140.3064000 0.61946200 0.00000000 0.00000000 0.00000000 0.00000000 45.6988000 0.38375800 0.00000000 0.00000000 0.00000000 0.00000000 56.6946900 0.00000000 -0.15232200 0.00000000 0.00000000 0.00000000 27.4887500 0.00000000 0.54376900 0.00000000 0.00000000 0.00000000 8.2090960 0.00000000 0.65616800 0.00000000 0.00000000 0.00000000 8.1916790 0.00000000 0.00000000 0.01187000 0.00000000 0.00000000 3.2445960 0.00000000 0.00000000 0.52652500 0.00000000 0.00000000 1.3004890 0.00000000 0.00000000 0.52660800 0.00000000 0.00000000 1.4513800 0.00000000 0.00000000 0.00000000 0.02754100 0.00000000 0.3281030 0.00000000 0.00000000 0.00000000 0.98513700 0.00000000 0.1150760 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 128.0902600 0.11586400 0.00000000 35.9823780 0.48204900 0.00000000 11.5511160 0.58944500 0.00000000 6.1461520 0.00000000 0.26818200 2.2209370 0.00000000 0.58006100 0.8099120 0.00000000 0.32622600 A 54 $ XENON (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 14902.2360000 0.06099700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2256.5383000 0.36662900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 496.3731700 0.69111500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 673.6611000 0.00000000 -0.11291300 0.00000000 0.00000000 0.00000000 0.00000000 145.8491000 0.00000000 0.08290500 0.00000000 0.00000000 0.00000000 0.00000000 47.5770800 0.00000000 0.97002900 0.00000000 0.00000000 0.00000000 0.00000000 59.1675200 0.00000000 0.00000000 -0.27397700 0.00000000 0.00000000 0.00000000 28.6115900 0.00000000 0.00000000 0.04553000 0.00000000 0.00000000 0.00000000 8.5965960 0.00000000 0.00000000 1.09252800 0.00000000 0.00000000 0.00000000 8.6386760 0.00000000 0.00000000 0.00000000 -0.45584100 0.00000000 0.00000000 3.4628180 0.00000000 0.00000000 0.00000000 0.46173600 0.00000000 0.00000000 1.4010400 0.00000000 0.00000000 0.00000000 0.84428800 0.00000000 0.00000000 1.5784740 0.00000000 0.00000000 0.00000000 0.00000000 -0.72777200 0.00000000 0.3750810 0.00000000 0.00000000 0.00000000 0.00000000 1.36279700 0.00000000 0.1331790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 673.6611000 0.15442700 0.00000000 0.00000000 0.00000000 0.00000000 145.8491000 0.62061700 0.00000000 0.00000000 0.00000000 0.00000000 47.5770800 0.38200400 0.00000000 0.00000000 0.00000000 0.00000000 59.1675200 0.00000000 -0.15185700 0.00000000 0.00000000 0.00000000 28.6115900 0.00000000 0.54715100 0.00000000 0.00000000 0.00000000 8.5965960 0.00000000 0.65195400 0.00000000 0.00000000 0.00000000 8.6386760 0.00000000 0.00000000 0.00958500 0.00000000 0.00000000 3.4628180 0.00000000 0.00000000 0.52981900 0.00000000 0.00000000 1.4010400 0.00000000 0.00000000 0.52359800 0.00000000 0.00000000 1.5784740 0.00000000 0.00000000 0.00000000 0.02807200 0.00000000 0.3750810 0.00000000 0.00000000 0.00000000 0.98426400 0.00000000 0.1331790 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 134.9133100 0.11501100 0.00000000 37.9563870 0.48159500 0.00000000 12.2274750 0.58961300 0.00000000 6.6004930 0.00000000 0.27188400 2.3980510 0.00000000 0.58555700 0.8864820 0.00000000 0.31274600 ergo-3.8/basis/6-31++Gss0000755000175000017500000007471413427502153011500 00000000000000$6-31++G** $ $ REFERENCE $Elements References $-------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). $Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. $ DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). $K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus $ J. Chem. Phys. 109, 1223 (1998) $ Note: He and Ne are unpublished basis sets taken from Gaussian. $ $ A 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (Diffuse s) $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 5 3 0 18.7311370 0.03349460 0.00000000 0.00000000 2.8253937 0.23472695 0.00000000 0.00000000 0.6401217 0.81375733 0.00000000 0.00000000 0.1612778 0.00000000 1.00000000 0.00000000 0.0360000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.1000000 1.00000000 A 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 A 3 $ LITHIUM (10s,4p) -> [3s,2p] $ LITHIUM (Diffuse sp) $ LITHIUM (1d) $ S-TYPE FUNCTIONS 11 4 0 642.4189200 0.00214260 0.00000000 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 2.3249184 0.00894150 0.00000000 0.00000000 0.6324306 0.14100950 0.00000000 0.00000000 0.0790534 0.94536370 0.00000000 0.00000000 0.0359620 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 A 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ BERYLLIUM (Diffuse sp) $ BERYLLIUM (1d) $ S-TYPE FUNCTIONS 11 4 0 1264.5857000 0.00194480 0.00000000 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.1964631 0.05598020 0.00000000 0.00000000 0.7478133 0.26155060 0.00000000 0.00000000 0.2199663 0.79397230 0.00000000 0.00000000 0.0823099 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4000000 1.00000000 A 5 $ BORON (10s,4p) -> [3s,2p] $ BORON (Diffuse sp) $ BORON (1d) $ S-TYPE FUNCTIONS 11 4 0 2068.8823000 0.00186630 0.00000000 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 4.7279710 0.07459760 0.00000000 0.00000000 1.1903377 0.30784670 0.00000000 0.00000000 0.3594117 0.74345680 0.00000000 0.00000000 0.1267512 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6000000 1.00000000 A 6 $ CARBON (10s,4p) -> [3s,2p] $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 3047.5249000 0.00183470 0.00000000 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 7.8682724 0.06899910 0.00000000 0.00000000 1.8812885 0.31642400 0.00000000 0.00000000 0.5442493 0.74430830 0.00000000 0.00000000 0.1687144 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 7 $ NITROGEN (10s,4p) -> [3s,2p] $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 4173.5110000 0.00183480 0.00000000 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 11.6263580 0.06758000 0.00000000 0.00000000 2.7162800 0.32390700 0.00000000 0.00000000 0.7722180 0.74089500 0.00000000 0.00000000 0.2120313 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 8 $ OXYGEN (10s,4p) -> [3s,2p] $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 5484.6717000 0.00183110 0.00000000 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 15.5396160 0.07087430 0.00000000 0.00000000 3.5999336 0.33975280 0.00000000 0.00000000 1.0137618 0.72715860 0.00000000 0.00000000 0.2700058 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 9 $ FLUORINE (10s,4p) -> [3s,2p] $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 7001.1713000 0.00181960 0.00000000 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 20.8479500 0.07162900 0.00000000 0.00000000 4.8083080 0.34591200 0.00000000 0.00000000 1.3440700 0.72247000 0.00000000 0.00000000 0.3581514 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 10 $ NEON (10s,4p) -> [3s,2p] $ NEON (Diffuse sp) $ NEON (1d) $ S-TYPE FUNCTIONS 11 4 0 8425.8515300 0.00188435 0.00000000 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 26.5321310 0.07190959 0.00000000 0.00000000 6.1017550 0.34951337 0.00000000 0.00000000 1.6962715 0.71994051 0.00000000 0.00000000 0.4458187 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 11 $ SODIUM (16s,10p) -> [4s,3p] $ SODIUM (Diffuse sp) $ SODIUM (1d) $ S-TYPE FUNCTIONS 17 5 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 150.9630000 0.00500170 0.00000000 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 A 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ MAGNESIUM (Diffuse sp) $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 17 5 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 189.1800000 0.00492810 0.00000000 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 A 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ ALUMINUM (Diffuse sp) $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 17 5 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 239.6680000 0.00460290 0.00000000 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 A 14 $ SILICON (16s,10p) -> [4s,3p] $ SILICON (Diffuse sp) $ SILICON (1d) $ S-TYPE FUNCTIONS 17 5 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 292.7180000 0.00443826 0.00000000 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 A 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ PHOSPHORUS (Diffuse sp) $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 17 5 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 339.4780000 0.00456462 0.00000000 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 A 16 $ SULFUR (16s,10p) -> [4s,3p] $ SULFUR (Diffuse sp) $ SULFUR (1d) $ S-TYPE FUNCTIONS 17 5 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 423.7350000 0.00406100 0.00000000 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 A 17 $ CHLORINE (16s,10p) -> [4s,3p] $ CHLORINE (Diffuse sp) $ CHLORINE (1d) $ S-TYPE FUNCTIONS 17 5 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 491.7650000 0.00398940 0.00000000 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 A 18 $ ARGON (16s,10p) -> [4s,3p] $ ARGON (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 575.8910000 0.00380665 0.00000000 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 1.00000000 $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar ergo-3.8/basis/Turbomole-SVP0000644000175000017500000015422713427502153012720 00000000000000$ Basis = Turbomole-SVP $ $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $ $ Polarization and/or diffuse functions $ Elements References $ -------- ---------- $ H - Kr: R. Ahlrichs and coworkers, (mostly unpublished) $*********************************************************************** a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 4 2 0 13.01070100 0.01968216 0.00000000 1.96225720 0.13796524 0.00000000 0.44453796 0.47831935 0.00000000 0.12194962 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 4 2 0 38.35493674 0.02381429 0.00000000 5.76890815 0.15490907 0.00000000 1.23994070 0.46998097 0.00000000 0.29757816 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 3 $ LITHIUM (7s) -> [3s] $ LITHIUM (1p) $ S-TYPE FUNCTIONS 7 3 0 266.27785520 0.00649202 0.00000000 0.00000000 40.06978345 0.04774786 0.00000000 0.00000000 9.05599444 0.20268796 0.00000000 0.00000000 2.45030091 0.48606575 0.00000000 0.00000000 0.72209572 0.43626978 0.00000000 0.00000000 0.52810885 0.00000000 1.00000000 0.00000000 0.20960949 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.17000000 1.00000000 a 4 $ BERYLLIUM (7s) -> [3s] $ BERYLLIUM (2p) $ S-TYPE FUNCTIONS 7 3 0 515.18616130 0.00556153 0.00000000 0.00000000 77.51103760 0.04119007 0.00000000 0.00000000 17.55248169 0.17913378 0.00000000 0.00000000 4.80289406 0.44736716 0.00000000 0.00000000 1.45162143 0.42009582 0.00000000 0.00000000 0.13281634 0.00000000 1.00000000 0.00000000 0.45837372 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.63169172 -0.02903400 0.00000000 0.71695694 -0.16877854 0.00000000 0.19541933 -0.51403420 0.00000000 0.60515466 0.00000000 1.00000000 a 5 $ BORON (7s,4p) -> [3s,2p] $ BORON (1d) $ S-TYPE FUNCTIONS 7 3 0 839.31830090 -0.00559292 0.00000000 0.00000000 126.26464840 -0.04156552 0.00000000 0.00000000 28.62060076 -0.18299817 0.00000000 0.00000000 7.87937227 -0.46540392 0.00000000 0.00000000 2.40888572 -0.44173885 0.00000000 0.00000000 0.25105109 0.00000000 1.00000000 0.00000000 0.83648866 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.03322236 -0.03560367 0.00000000 1.24991579 -0.19895776 0.00000000 0.33871676 -0.50850203 0.00000000 0.96415632 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.50000000 1.00000000 a 6 $ CARBON (7s,4p) -> [3s,2p] $ CARBON (1d) $ S-TYPE FUNCTIONS 7 3 0 1238.40169400 0.00545688 0.00000000 0.00000000 186.29004990 0.04063841 0.00000000 0.00000000 42.25117635 0.18025594 0.00000000 0.00000000 11.67655793 0.46315122 0.00000000 0.00000000 3.59305065 0.44087173 0.00000000 0.00000000 0.40245147 0.00000000 1.00000000 0.00000000 0.13090183 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.46809706 0.03838787 0.00000000 2.01035451 0.21117025 0.00000000 0.54771005 0.51328172 0.00000000 0.15268614 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 7 $ NITROGEN (7s,4p) -> [3s,2p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 7 3 0 1712.84158500 -0.00539341 0.00000000 0.00000000 257.64812680 -0.04022158 0.00000000 0.00000000 58.45824585 -0.17931145 0.00000000 0.00000000 16.19836791 -0.46376318 0.00000000 0.00000000 5.00526008 -0.44171423 0.00000000 0.00000000 0.58731857 0.00000000 1.00000000 0.00000000 0.18764592 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.57147023 -0.04007240 0.00000000 2.92573729 -0.21807045 0.00000000 0.79927751 -0.51294466 0.00000000 0.21954348 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (7s,4p) -> [3s,2p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 7 3 0 2266.17677900 -0.00534318 0.00000000 0.00000000 340.87010190 -0.03989004 0.00000000 0.00000000 77.36313517 -0.17853912 0.00000000 0.00000000 21.47964494 -0.46427685 0.00000000 0.00000000 6.65894331 -0.44309745 0.00000000 0.00000000 0.80975976 0.00000000 1.00000000 0.00000000 0.25530772 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.72150432 0.04339457 0.00000000 3.86355054 0.23094121 0.00000000 1.04809209 0.51375311 0.00000000 0.27641544 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.20000000 1.00000000 a 9 $ FLUORINE (7s,4p) -> [3s,2p] $ FLUORINE (1d) $ S-TYPE FUNCTIONS 7 3 0 2894.83259900 -0.00534083 0.00000000 0.00000000 435.41939120 -0.03990426 0.00000000 0.00000000 98.84332887 -0.17912768 0.00000000 0.00000000 27.48519800 -0.46758091 0.00000000 0.00000000 8.54054982 -0.44653131 0.00000000 0.00000000 1.06545780 0.00000000 1.00000000 0.00000000 0.33247347 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.69663392 -0.04521287 0.00000000 4.98723393 -0.23754317 0.00000000 1.34916140 -0.51287354 0.00000000 0.34829882 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.40000000 1.00000000 a 10 $ NEON (7s,4p) -> [3s,2p] $ NEON (1d) $ S-TYPE FUNCTIONS 7 3 0 3598.97366300 -0.00532593 0.00000000 0.00000000 541.32073110 -0.03981742 0.00000000 0.00000000 122.90450060 -0.17914358 0.00000000 0.00000000 34.21661702 -0.46893583 0.00000000 0.00000000 10.65058412 -0.44782538 0.00000000 0.00000000 1.35459540 0.00000000 1.00000000 0.00000000 0.41919363 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.42405379 -0.04603194 0.00000000 6.28225110 -0.23993183 0.00000000 1.69787151 -0.50871725 0.00000000 0.43300700 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.88800000 1.00000000 a 11 $ SODIUM (10s,5p) -> [4s,1p] $ SODIUM (1p) $ S-TYPE FUNCTIONS 10 4 0 4098.20039100 -0.00585359 0.00000000 0.00000000 0.00000000 616.49374030 -0.04364716 0.00000000 0.00000000 0.00000000 139.96644000 -0.19431466 0.00000000 0.00000000 0.00000000 39.07344105 -0.48685066 0.00000000 0.00000000 0.00000000 11.92984721 -0.41881705 0.00000000 0.00000000 0.00000000 20.65996603 0.00000000 0.08594969 0.00000000 0.00000000 1.98388610 0.00000000 -0.56359144 0.00000000 0.00000000 0.64836324 0.00000000 -0.51954009 0.00000000 0.00000000 0.05244397 0.00000000 0.00000000 1.00000000 0.00000000 0.02804816 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 75.40186202 0.01543536 0.00000000 17.27481898 0.09973829 0.00000000 5.18423474 0.31209594 0.00000000 1.66012120 0.49295675 0.00000000 0.51232529 0.32420398 0.00000000 0.52000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (10s,5p) -> [4s,1p] $ MAGNESIUM (1p) $ S-TYPE FUNCTIONS 10 4 0 4953.83392000 -0.00577790 0.00000000 0.00000000 0.00000000 745.18044150 -0.04312476 0.00000000 0.00000000 0.00000000 169.21604970 -0.19268217 0.00000000 0.00000000 0.00000000 47.30067202 -0.48641439 0.00000000 0.00000000 0.00000000 14.46133697 -0.42550894 0.00000000 0.00000000 0.00000000 24.76817479 0.00000000 0.08795697 0.00000000 0.00000000 2.49409453 0.00000000 -0.55165058 0.00000000 0.00000000 0.87807585 0.00000000 -0.53443295 0.00000000 0.00000000 0.08721278 0.00000000 0.00000000 1.00000000 0.00000000 0.03359929 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 98.05301049 -0.01448056 0.00000000 22.58693228 -0.09549575 0.00000000 6.83915098 -0.30787673 0.00000000 2.23328438 -0.49936293 0.00000000 0.71606599 -0.31503476 0.00000000 0.18914796 0.00000000 1.00000000 a 13 $ ALUMINUM (10s,7p) -> [4s,3p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 10 4 0 5887.57270300 0.00134833 0.00000000 0.00000000 0.00000000 885.61226000 0.01007158 0.00000000 0.00000000 0.00000000 201.13604900 0.04513245 0.00000000 0.00000000 0.00000000 56.28497467 0.11461268 0.00000000 0.00000000 0.00000000 17.22955124 0.10159609 0.00000000 0.00000000 0.00000000 29.34024992 0.00000000 0.06934745 0.00000000 0.00000000 3.04396304 0.00000000 -0.42528118 0.00000000 0.00000000 1.12855395 0.00000000 -0.41449832 0.00000000 0.00000000 0.14234175 0.00000000 0.00000000 1.00000000 0.00000000 0.05440019 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 145.11918810 0.00639634 0.00000000 0.00000000 33.71789483 0.04418936 0.00000000 0.00000000 10.36986308 0.15581576 0.00000000 0.00000000 3.51356160 0.28635287 0.00000000 0.00000000 1.19800503 0.22921423 0.00000000 0.00000000 0.26583006 0.00000000 1.00000000 0.00000000 0.71003362 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.30000000 1.00000000 a 14 $ SILICON (10s,7p) -> [4s,3p] $ SILICON (1d) $ S-TYPE FUNCTIONS 10 4 0 6903.71186900 0.00133740 0.00000000 0.00000000 0.00000000 1038.43464200 0.00999665 0.00000000 0.00000000 0.00000000 235.87581480 0.04491017 0.00000000 0.00000000 0.00000000 66.06938517 0.11463639 0.00000000 0.00000000 0.00000000 20.24794576 0.10280064 0.00000000 0.00000000 0.00000000 34.35348173 0.00000000 0.07083729 0.00000000 0.00000000 3.63707882 0.00000000 -0.43028836 0.00000000 0.00000000 1.40020486 0.00000000 -0.41382775 0.00000000 0.00000000 0.20484415 0.00000000 0.00000000 1.00000000 0.00000000 0.07799410 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 179.83907370 0.00619167 0.00000000 0.00000000 41.90725885 0.04339943 0.00000000 0.00000000 12.95529437 0.15632019 0.00000000 0.00000000 4.43832674 0.29419997 0.00000000 0.00000000 1.54622479 0.23536824 0.00000000 0.00000000 0.35607612 0.00000000 1.00000000 0.00000000 0.10008514 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.35000000 1.00000000 a 15 $ PHOSPHORUS (10s,7p) -> [4s,3p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 10 4 0 8002.47951100 0.00575035 0.00000000 0.00000000 0.00000000 1203.68135900 0.04300763 0.00000000 0.00000000 0.00000000 273.44227030 0.19363986 0.00000000 0.00000000 0.00000000 76.65554152 0.49651693 0.00000000 0.00000000 0.00000000 23.51692744 0.44983262 0.00000000 0.00000000 0.00000000 39.79168344 0.00000000 0.09518813 0.00000000 0.00000000 4.27703433 0.00000000 -0.57649840 0.00000000 0.00000000 1.69402569 0.00000000 -0.54239584 0.00000000 0.00000000 0.27567675 0.00000000 0.00000000 1.00000000 0.00000000 0.10495590 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 219.50755820 0.00921006 0.00000000 0.00000000 51.27415503 0.06540977 0.00000000 0.00000000 15.92159589 0.24033730 0.00000000 0.00000000 5.50699135 0.46318322 0.00000000 0.00000000 1.95377194 0.37392563 0.00000000 0.00000000 0.47803398 0.00000000 1.00000000 0.00000000 0.13657953 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 a 16 $ SULFUR (10s,7p) -> [4s,3p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 10 4 0 9184.93030100 -0.00222944 0.00000000 0.00000000 0.00000000 1381.51055000 -0.01668303 0.00000000 0.00000000 0.00000000 313.87147580 -0.07526244 0.00000000 0.00000000 0.00000000 88.05387062 -0.19376827 0.00000000 0.00000000 0.00000000 27.03991491 -0.17718021 0.00000000 0.00000000 0.00000000 45.64873130 0.00000000 -0.10736063 0.00000000 0.00000000 4.96645223 0.00000000 0.65066293 0.00000000 0.00000000 2.01162420 0.00000000 0.59712155 0.00000000 0.00000000 0.35661077 0.00000000 0.00000000 1.00000000 0.00000000 0.13507221 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 261.98233440 -0.00927299 0.00000000 0.00000000 61.30689474 -0.06654767 0.00000000 0.00000000 19.10372989 -0.24828596 0.00000000 0.00000000 6.65677204 -0.48703847 0.00000000 0.00000000 2.39596352 -0.39337850 0.00000000 0.00000000 0.61776162 0.00000000 1.00000000 0.00000000 0.16993377 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.55000000 1.00000000 a 17 $ CHLORINE (10s,7p) -> [4s,3p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 10 4 0 10449.82757 0.00197084 0.00000000 0.00000000 0.00000000 1571.73652200 0.01475473 0.00000000 0.00000000 0.00000000 357.12065520 0.06667911 0.00000000 0.00000000 0.00000000 100.25185940 0.17228924 0.00000000 0.00000000 0.00000000 30.81272755 0.15883786 0.00000000 0.00000000 0.00000000 51.92378943 0.00000000 -0.10009299 0.00000000 0.00000000 5.70457610 0.00000000 0.60841753 0.00000000 0.00000000 2.35083768 0.00000000 0.54352153 0.00000000 0.00000000 0.44605125 0.00000000 0.00000000 1.00000000 0.00000000 0.16848856 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 307.66790570 -0.00878015 0.00000000 0.00000000 72.10201551 -0.06356336 0.00000000 0.00000000 22.53268026 -0.24016428 0.00000000 0.00000000 7.89917654 -0.47798867 0.00000000 0.00000000 2.87672683 -0.38515850 0.00000000 0.00000000 0.77459364 0.00000000 1.00000000 0.00000000 0.21037700 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.65000000 1.00000000 a 18 $ ARGON (10s,7p) -> [4s,3p] $ ARGON (1d) $ S-TYPE FUNCTIONS 10 4 0 11797.11977 0.00202145 0.00000000 0.00000000 0.00000000 1774.35227500 0.01513985 0.00000000 0.00000000 0.00000000 403.18875730 0.06852540 0.00000000 0.00000000 0.00000000 113.24934000 0.17762929 0.00000000 0.00000000 0.00000000 34.83529819 0.16496495 0.00000000 0.00000000 0.00000000 58.61477504 0.00000000 -0.10343394 0.00000000 0.00000000 6.49220451 0.00000000 0.63133366 0.00000000 0.00000000 2.71170144 0.00000000 0.54887572 0.00000000 0.00000000 0.54412975 0.00000000 0.00000000 1.00000000 0.00000000 0.20517411 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 356.28707260 -0.00873218 0.00000000 0.00000000 83.59313287 -0.06368032 0.00000000 0.00000000 26.18670403 -0.24311907 0.00000000 0.00000000 9.22572759 -0.48956070 0.00000000 0.00000000 3.39227549 -0.39229190 0.00000000 0.00000000 0.94740534 0.00000000 1.00000000 0.00000000 0.25659135 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.96900000 1.00000000 a 19 $ POTASSIUM (14s,8p) -> [5s,2p] $ POTASSIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 31478.74676 0.00398387 0.00000000 0.00000000 0.00000000 0.00000000 4726.88760700 0.03050176 0.00000000 0.00000000 0.00000000 0.00000000 1075.43453500 0.15073753 0.00000000 0.00000000 0.00000000 0.00000000 303.39811020 0.51912940 0.00000000 0.00000000 0.00000000 0.00000000 98.32711283 1.03669570 0.00000000 0.00000000 0.00000000 0.00000000 33.63622218 0.76398963 0.00000000 0.00000000 0.00000000 0.00000000 65.63920996 0.00000000 -0.28242617 0.00000000 0.00000000 0.00000000 7.31625922 0.00000000 1.69149359 0.00000000 0.00000000 0.00000000 2.89025801 0.00000000 1.29653320 0.00000000 0.00000000 0.00000000 4.54597490 0.00000000 0.00000000 -0.00763436 0.00000000 0.00000000 0.70404124 0.00000000 0.00000000 0.02563572 0.00000000 0.00000000 0.28266889 0.00000000 0.00000000 0.01660686 0.00000000 0.00000000 0.02905816 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01211164 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 361.22492150 0.02090648 0.00000000 0.00000000 84.67022217 0.15043642 0.00000000 0.00000000 26.46908824 0.55440061 0.00000000 0.00000000 9.26580776 1.04090100 0.00000000 0.00000000 3.34233883 0.67825341 0.00000000 0.00000000 1.51008761 0.00000000 0.75248191 0.00000000 0.56568375 0.00000000 1.37085850 0.00000000 0.20817009 0.00000000 0.66047633 0.00000000 0.41737000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (14s,8p) -> [5s,2p] $ CALCIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 35138.71393 0.00394825 0.00000000 0.00000000 0.00000000 0.00000000 5276.41113500 0.03023424 0.00000000 0.00000000 0.00000000 0.00000000 1200.46925900 0.14952020 0.00000000 0.00000000 0.00000000 0.00000000 338.71810540 0.51597346 0.00000000 0.00000000 0.00000000 0.00000000 109.85385920 1.03395103 0.00000000 0.00000000 0.00000000 0.00000000 37.60888030 0.76937934 0.00000000 0.00000000 0.00000000 0.00000000 73.10797755 0.00000000 -0.28268525 0.00000000 0.00000000 0.00000000 8.24077057 0.00000000 1.67960921 0.00000000 0.00000000 0.00000000 3.29598130 0.00000000 1.28037660 0.00000000 0.00000000 0.00000000 5.23418009 0.00000000 0.00000000 -0.00768686 0.00000000 0.00000000 0.84187221 0.00000000 0.00000000 0.02538238 0.00000000 0.00000000 0.36510294 0.00000000 0.00000000 0.01651217 0.00000000 0.00000000 0.05122240 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01982511 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 413.11313890 0.02032714 0.00000000 0.00000000 96.93578622 0.14730276 0.00000000 0.00000000 30.37215466 0.54887167 0.00000000 0.00000000 10.68477683 1.04406598 0.00000000 0.00000000 3.88212584 0.68653491 0.00000000 0.00000000 1.79930163 0.00000000 0.75410247 0.00000000 0.69189057 0.00000000 1.34092966 0.00000000 0.26364024 0.00000000 0.56391989 0.00000000 0.74979000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (14s,8p,5d) -> [5s,2p,2d] $ SCANDIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 38956.08180 0.00392932 0.00000000 0.00000000 0.00000000 0.00000000 5849.57336400 0.03009322 0.00000000 0.00000000 0.00000000 0.00000000 1330.88131500 0.14890371 0.00000000 0.00000000 0.00000000 0.00000000 375.55534170 0.51464283 0.00000000 0.00000000 0.00000000 0.00000000 121.87261370 1.03377081 0.00000000 0.00000000 0.00000000 0.00000000 41.76024373 0.77436852 0.00000000 0.00000000 0.00000000 0.00000000 81.06063395 0.00000000 -0.28318552 0.00000000 0.00000000 0.00000000 9.20598240 0.00000000 1.67708070 0.00000000 0.00000000 0.00000000 3.70632157 0.00000000 1.25947337 0.00000000 0.00000000 0.00000000 5.98889100 0.00000000 0.00000000 -0.00778214 0.00000000 0.00000000 0.97363432 0.00000000 0.00000000 0.02549969 0.00000000 0.00000000 0.42041019 0.00000000 0.00000000 0.01619156 0.00000000 0.00000000 0.05944055 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02289781 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 466.31481260 0.01998430 0.00000000 0.00000000 109.51217100 0.14561043 0.00000000 0.00000000 34.37592183 0.54687466 0.00000000 0.00000000 12.14209696 1.04790060 0.00000000 0.00000000 4.43367677 0.68894890 0.00000000 0.00000000 2.09712919 0.00000000 0.75619215 0.00000000 0.80977607 0.00000000 1.31782122 0.00000000 0.30834047 0.00000000 0.54312268 0.00000000 0.89748000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 19.24033493 0.02703908 0.00000000 5.11789959 0.13803685 0.00000000 1.65542788 0.34869086 0.00000000 0.54016356 0.48594186 0.00000000 0.16211215 0.00000000 0.34374449 a 22 $ TITANIUM (14s,8p,5d) -> [5s,2p,2d] $ TITANIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 42961.51218 0.00391276 0.00000000 0.00000000 0.00000000 0.00000000 6450.97591700 0.02996982 0.00000000 0.00000000 0.00000000 0.00000000 1467.72109200 0.14836353 0.00000000 0.00000000 0.00000000 0.00000000 414.20997350 0.51347285 0.00000000 0.00000000 0.00000000 0.00000000 134.48715840 1.03353655 0.00000000 0.00000000 0.00000000 0.00000000 46.12220980 0.77854234 0.00000000 0.00000000 0.00000000 0.00000000 89.44776254 0.00000000 -0.28385401 0.00000000 0.00000000 0.00000000 10.22334606 0.00000000 1.67727853 0.00000000 0.00000000 0.00000000 4.13537743 0.00000000 1.24119285 0.00000000 0.00000000 0.00000000 6.78961815 0.00000000 0.00000000 -0.00784000 0.00000000 0.00000000 1.11067307 0.00000000 0.00000000 0.02549549 0.00000000 0.00000000 0.47565976 0.00000000 0.00000000 0.01606117 0.00000000 0.00000000 0.06598696 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02521034 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 522.03684780 0.01975418 0.00000000 0.00000000 122.68649490 0.14460678 0.00000000 0.00000000 38.57290361 0.54669004 0.00000000 0.00000000 13.67216932 1.05316475 0.00000000 0.00000000 5.01185294 0.69111213 0.00000000 0.00000000 2.41319283 0.00000000 0.75803437 0.00000000 0.93252270 0.00000000 1.30362414 0.00000000 0.35429058 0.00000000 0.53638653 0.00000000 0.10156100 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 23.46512596 0.02653638 0.00000000 6.33325938 0.13796454 0.00000000 2.07664900 0.35312644 0.00000000 0.69027362 0.48647124 0.00000000 0.21088739 0.00000000 0.33026314 a 23 $ VANADIUM (14s,8p,5d) -> [5s,2p,2d] $ VANADIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 47160.37606 0.00144987 0.00000000 0.00000000 0.00000000 0.00000000 7081.41108700 0.01110644 0.00000000 0.00000000 0.00000000 0.00000000 1611.16212200 0.05500542 0.00000000 0.00000000 0.00000000 0.00000000 454.72940550 0.19060253 0.00000000 0.00000000 0.00000000 0.00000000 147.71321210 0.38435023 0.00000000 0.00000000 0.00000000 0.00000000 50.69953895 0.29095547 0.00000000 0.00000000 0.00000000 0.00000000 98.26249267 0.00000000 -0.10942338 0.00000000 0.00000000 0.00000000 11.29429310 0.00000000 0.64539490 0.00000000 0.00000000 0.00000000 4.58533601 0.00000000 0.47117881 0.00000000 0.00000000 0.00000000 7.63596896 0.00000000 0.00000000 -0.22454949 0.00000000 0.00000000 1.25398367 0.00000000 0.00000000 0.72594853 0.00000000 0.00000000 0.53271935 0.00000000 0.00000000 0.45560583 0.00000000 0.00000000 0.07224624 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02735809 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 580.55044990 0.00973151 0.00000000 0.00000000 136.52341130 0.07153124 0.00000000 0.00000000 42.98395882 0.27197688 0.00000000 0.00000000 15.28279876 0.52618989 0.00000000 0.00000000 5.62024952 0.34452533 0.00000000 0.00000000 2.74853864 0.00000000 0.34040396 0.00000000 1.06185501 0.00000000 0.57983996 0.00000000 0.40235519 0.00000000 0.23911643 0.00000000 0.11124800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 27.35843402 0.02664193 0.00000000 7.45406042 0.13995312 0.00000000 2.46339178 0.35751067 0.00000000 0.82480925 0.48488354 0.00000000 0.25257905 0.00000000 0.32332845 a 24 $ CHROMIUM (14s,8p,5d) -> [5s,2p,2d] $ CHROMIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 51528.08635 0.00144058 0.00000000 0.00000000 0.00000000 0.00000000 7737.21034900 0.01103620 0.00000000 0.00000000 0.00000000 0.00000000 1760.37484700 0.05467665 0.00000000 0.00000000 0.00000000 0.00000000 496.87706540 0.18965038 0.00000000 0.00000000 0.00000000 0.00000000 161.46520600 0.38295413 0.00000000 0.00000000 0.00000000 0.00000000 55.46635227 0.29090051 0.00000000 0.00000000 0.00000000 0.00000000 107.54733000 0.00000000 -0.10932281 0.00000000 0.00000000 0.00000000 12.40867190 0.00000000 0.64472599 0.00000000 0.00000000 0.00000000 5.04236288 0.00000000 0.46262713 0.00000000 0.00000000 0.00000000 8.54616402 0.00000000 0.00000000 -0.22711013 0.00000000 0.00000000 1.39004412 0.00000000 0.00000000 0.73301528 0.00000000 0.00000000 0.56066603 0.00000000 0.00000000 0.44225565 0.00000000 0.00000000 0.07148371 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02825069 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 640.48536100 0.00961267 0.00000000 0.00000000 150.69711190 0.07088983 0.00000000 0.00000000 47.50375530 0.27065259 0.00000000 0.00000000 16.93412017 0.52437343 0.00000000 0.00000000 6.24096806 0.34107995 0.00000000 0.00000000 3.08854632 0.00000000 0.33973987 0.00000000 1.17910478 0.00000000 0.57272063 0.00000000 0.43369774 0.00000000 0.24582728 0.00000000 0.12067500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 27.55947943 0.03061249 0.00000000 7.46870203 0.15593271 0.00000000 2.43459036 0.36984421 0.00000000 0.78244755 0.47071118 0.00000000 0.21995774 0.00000000 0.33941650 a 25 $ MANGANESE (14s,8p,5d) -> [5s,2p,2d] $ MANGANESE (1p) $ S-TYPE FUNCTIONS 14 5 0 56137.00904 0.00143213 0.00000000 0.00000000 0.00000000 0.00000000 8429.20639400 0.01097251 0.00000000 0.00000000 0.00000000 0.00000000 1917.82772300 0.05438247 0.00000000 0.00000000 0.00000000 0.00000000 541.36230200 0.18884335 0.00000000 0.00000000 0.00000000 0.00000000 176.00069140 0.38198025 0.00000000 0.00000000 0.00000000 0.00000000 60.50047701 0.29156773 0.00000000 0.00000000 0.00000000 0.00000000 117.17282880 0.00000000 -0.10933661 0.00000000 0.00000000 0.00000000 13.59697337 0.00000000 0.64305039 0.00000000 0.00000000 0.00000000 5.54839963 0.00000000 0.45848971 0.00000000 0.00000000 0.00000000 9.46628535 0.00000000 0.00000000 -0.22538977 0.00000000 0.00000000 1.55950061 0.00000000 0.00000000 0.72307759 0.00000000 0.00000000 0.65230206 0.00000000 0.00000000 0.45300722 0.00000000 0.00000000 0.08400373 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03125610 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 706.00497540 0.00950555 0.00000000 0.00000000 166.19728820 0.07035627 0.00000000 0.00000000 52.45206191 0.27005557 0.00000000 0.00000000 18.74693286 0.52574345 0.00000000 0.00000000 6.92829916 0.34254033 0.00000000 0.00000000 3.47722049 0.00000000 0.33994074 0.00000000 1.34069065 0.00000000 0.57203836 0.00000000 0.50498803 0.00000000 0.23847606 0.00000000 0.12765000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 35.42326493 0.02698530 0.00000000 9.78142215 0.14383459 0.00000000 3.26734888 0.36418958 0.00000000 1.10264722 0.48152671 0.00000000 0.33743206 0.00000000 0.31458754 a 26 $ IRON (14s,8p,5d) -> [5s,2p,2d] $ IRON (1p) $ S-TYPE FUNCTIONS 14 5 0 60923.64064 0.00143023 0.00000000 0.00000000 0.00000000 0.00000000 9147.88939800 0.01095879 0.00000000 0.00000000 0.00000000 0.00000000 2081.35059300 0.05433255 0.00000000 0.00000000 0.00000000 0.00000000 587.55977070 0.18884995 0.00000000 0.00000000 0.00000000 0.00000000 191.09043990 0.38253070 0.00000000 0.00000000 0.00000000 0.00000000 65.73273011 0.29308336 0.00000000 0.00000000 0.00000000 0.00000000 127.25891930 0.00000000 -0.10964565 0.00000000 0.00000000 0.00000000 14.83091301 0.00000000 0.64387631 0.00000000 0.00000000 0.00000000 6.06533074 0.00000000 0.45472347 0.00000000 0.00000000 0.00000000 10.44994371 0.00000000 0.00000000 -0.22539640 0.00000000 0.00000000 1.72452280 0.00000000 0.00000000 0.72164398 0.00000000 0.00000000 0.71772177 0.00000000 0.00000000 0.44985493 0.00000000 0.00000000 0.09144983 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03370669 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 773.43750990 0.00943257 0.00000000 0.00000000 182.15149710 0.07002962 0.00000000 0.00000000 57.54727276 0.26993652 0.00000000 0.00000000 20.61498894 0.52700011 0.00000000 0.00000000 7.63485579 0.34284148 0.00000000 0.00000000 3.87193280 0.00000000 0.33974403 0.00000000 1.49247241 0.00000000 0.56842594 0.00000000 0.56061285 0.00000000 0.23649366 0.00000000 0.13491500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 38.96813342 0.02787966 0.00000000 10.80006708 0.14858320 0.00000000 3.61364580 0.36905479 0.00000000 1.21299679 0.47745101 0.00000000 0.36524393 0.00000000 0.31418142 a 27 $ COBALT (14s,8p,5d) -> [5s,2p,2d] $ COBALT (1p) $ S-TYPE FUNCTIONS 14 5 0 65902.20826 0.00142846 0.00000000 0.00000000 0.00000000 0.00000000 9895.38960300 0.01094607 0.00000000 0.00000000 0.00000000 0.00000000 2251.43057900 0.05428595 0.00000000 0.00000000 0.00000000 0.00000000 635.61097080 0.18885179 0.00000000 0.00000000 0.00000000 0.00000000 206.78820680 0.38301635 0.00000000 0.00000000 0.00000000 0.00000000 71.17924297 0.29443551 0.00000000 0.00000000 0.00000000 0.00000000 137.77268040 0.00000000 -0.10990222 0.00000000 0.00000000 0.00000000 16.11807924 0.00000000 0.64455537 0.00000000 0.00000000 0.00000000 6.60303277 0.00000000 0.45116788 0.00000000 0.00000000 0.00000000 11.47991579 0.00000000 0.00000000 -0.22593847 0.00000000 0.00000000 1.89564263 0.00000000 0.00000000 0.72231409 0.00000000 0.00000000 0.78466232 0.00000000 0.00000000 0.44903812 0.00000000 0.00000000 0.09842577 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03594574 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 843.64358580 0.00938661 0.00000000 0.00000000 198.76386990 0.06988021 0.00000000 0.00000000 62.85496310 0.27037070 0.00000000 0.00000000 22.56284228 0.52904787 0.00000000 0.00000000 8.37132091 0.34357030 0.00000000 0.00000000 4.28587198 0.00000000 0.34027999 0.00000000 1.65080418 0.00000000 0.56693392 0.00000000 0.61834231 0.00000000 0.23617980 0.00000000 0.14130800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 42.92786761 0.02848779 0.00000000 11.94253305 0.15206951 0.00000000 4.00464957 0.37310914 0.00000000 1.34131938 0.47549838 0.00000000 0.40015010 0.00000000 0.31346831 a 28 $ NICKEL (14s,8p,5d) -> [5s,2p,2d] $ NICKEL (1p) $ S-TYPE FUNCTIONS 14 5 0 71074.80321 0.00142604 0.00000000 0.00000000 0.00000000 0.00000000 10672.02094 0.01092824 0.00000000 0.00000000 0.00000000 0.00000000 2428.13890100 0.05421263 0.00000000 0.00000000 0.00000000 0.00000000 685.53595150 0.18874769 0.00000000 0.00000000 0.00000000 0.00000000 223.10072860 0.38324617 0.00000000 0.00000000 0.00000000 0.00000000 76.84201404 0.29550637 0.00000000 0.00000000 0.00000000 0.00000000 148.71122020 0.00000000 -0.11014443 0.00000000 0.00000000 0.00000000 17.45915499 0.00000000 0.64521427 0.00000000 0.00000000 0.00000000 7.16252807 0.00000000 0.44797838 0.00000000 0.00000000 0.00000000 12.55613713 0.00000000 0.00000000 -0.22645403 0.00000000 0.00000000 2.07357405 0.00000000 0.00000000 0.72320959 0.00000000 0.00000000 0.85382641 0.00000000 0.00000000 0.44868026 0.00000000 0.00000000 0.10536766 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03813409 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 916.73608660 0.00934396 0.00000000 0.00000000 216.06139910 0.06973737 0.00000000 0.00000000 68.38391482 0.27073495 0.00000000 0.00000000 24.59384395 0.53078302 0.00000000 0.00000000 9.13929602 0.34410229 0.00000000 0.00000000 4.71933717 0.00000000 0.34076082 0.00000000 1.81618492 0.00000000 0.56580170 0.00000000 0.67840751 0.00000000 0.23616717 0.00000000 0.14658800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 47.09383211 0.02898232 0.00000000 13.14646397 0.15494996 0.00000000 4.41705489 0.37633115 0.00000000 1.47715651 0.47365096 0.00000000 0.43735922 0.00000000 0.31247838 a 29 $ COPPER (14s,8p,5d) -> [5s,2p,2d] $ COPPER (1p) $ S-TYPE FUNCTIONS 14 5 0 76381.34806 0.00143361 0.00000000 0.00000000 0.00000000 0.00000000 11468.77750 0.01098675 0.00000000 0.00000000 0.00000000 0.00000000 2609.42464900 0.05451365 0.00000000 0.00000000 0.00000000 0.00000000 736.75033100 0.18990128 0.00000000 0.00000000 0.00000000 0.00000000 239.82419960 0.38581959 0.00000000 0.00000000 0.00000000 0.00000000 82.65682925 0.29790607 0.00000000 0.00000000 0.00000000 0.00000000 160.13544200 0.00000000 -0.11146779 0.00000000 0.00000000 0.00000000 18.83417770 0.00000000 0.65349301 0.00000000 0.00000000 0.00000000 7.71765957 0.00000000 0.44770534 0.00000000 0.00000000 0.00000000 13.71084672 0.00000000 0.00000000 -0.22870911 0.00000000 0.00000000 2.23498957 0.00000000 0.00000000 0.73464423 0.00000000 0.00000000 0.87818360 0.00000000 0.00000000 0.43273071 0.00000000 0.00000000 0.08718746 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03296911 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 991.24075780 0.00938785 0.00000000 0.00000000 233.69376120 0.07020828 0.00000000 0.00000000 74.02093093 0.27323522 0.00000000 0.00000000 26.66496745 0.53580793 0.00000000 0.00000000 9.91920875 0.34575795 0.00000000 0.00000000 5.15195539 0.00000000 0.34229108 0.00000000 1.96382058 0.00000000 0.56456592 0.00000000 0.71560097 0.00000000 0.24078584 0.00000000 0.15506500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 47.33504959 0.03237555 0.00000000 13.16166608 0.16810219 0.00000000 4.36937772 0.38477708 0.00000000 1.41329251 0.46147880 0.00000000 0.38878001 0.00000000 0.32388873 a 30 $ ZINC (13s,8p,5d) -> [5s,2p,2d] $ ZINC (1p) $ S-TYPE FUNCTIONS 14 5 0 82000.71163 0.00142108 0.00000000 0.00000000 0.00000000 0.00000000 12312.47178 0.01089150 0.00000000 0.00000000 0.00000000 0.00000000 2801.39441900 0.05405719 0.00000000 0.00000000 0.00000000 0.00000000 790.99424300 0.18847464 0.00000000 0.00000000 0.00000000 0.00000000 257.56551080 0.38346549 0.00000000 0.00000000 0.00000000 0.00000000 88.81493340 0.29723794 0.00000000 0.00000000 0.00000000 0.00000000 171.86353720 0.00000000 -0.11051850 0.00000000 0.00000000 0.00000000 20.30253478 0.00000000 0.64607717 0.00000000 0.00000000 0.00000000 8.34641231 0.00000000 0.44220117 0.00000000 0.00000000 0.00000000 14.84753694 0.00000000 0.00000000 -0.22705309 0.00000000 0.00000000 2.44950295 0.00000000 0.00000000 0.72433218 0.00000000 0.00000000 0.99845822 0.00000000 0.00000000 0.44836496 0.00000000 0.00000000 0.11891308 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04229743 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 1071.51853700 0.00927678 0.00000000 0.00000000 252.69712150 0.06954115 0.00000000 0.00000000 80.10082913 0.27156773 0.00000000 0.00000000 28.90339317 0.53401356 0.00000000 0.00000000 10.76889988 0.34501323 0.00000000 0.00000000 5.64462125 0.00000000 0.34129600 0.00000000 2.16782913 0.00000000 0.56390522 0.00000000 0.80540898 0.00000000 0.23676110 0.00000000 0.16245500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 56.08893919 0.02958887 0.00000000 15.75190892 0.15872571 0.00000000 5.31158124 0.37976229 0.00000000 1.77379049 0.46898959 0.00000000 0.51975584 0.00000000 0.30907149 a 31 $ GALLIUM (14s,10p,5d) -> [5s,4p,2d] $ GALLIUM (1d) $ S-TYPE FUNCTIONS 14 5 0 87842.12630 0.00142716 0.00000000 0.00000000 0.00000000 0.00000000 13189.49640 0.01093889 0.00000000 0.00000000 0.00000000 0.00000000 3000.94821400 0.05430820 0.00000000 0.00000000 0.00000000 0.00000000 847.38425970 0.18951056 0.00000000 0.00000000 0.00000000 0.00000000 276.00980640 0.38615186 0.00000000 0.00000000 0.00000000 0.00000000 95.21667207 0.30051083 0.00000000 0.00000000 0.00000000 0.00000000 184.00703970 0.00000000 -0.11124462 0.00000000 0.00000000 0.00000000 21.82705143 0.00000000 0.64831323 0.00000000 0.00000000 0.00000000 9.00269638 0.00000000 0.44358384 0.00000000 0.00000000 0.00000000 16.03317694 0.00000000 0.00000000 -0.23014300 0.00000000 0.00000000 2.67077249 0.00000000 0.00000000 0.72946862 0.00000000 0.00000000 1.12528342 0.00000000 0.00000000 0.46214977 0.00000000 0.00000000 0.15967609 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05764304 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1167.26658400 0.00909740 0.00000000 0.00000000 0.00000000 275.38062790 0.06845627 0.00000000 0.00000000 0.00000000 87.37507307 0.26922294 0.00000000 0.00000000 0.00000000 31.59725467 0.53507898 0.00000000 0.00000000 0.00000000 11.82412280 0.35279063 0.00000000 0.00000000 0.00000000 6.28818451 0.00000000 0.33938245 0.00000000 0.00000000 2.51998532 0.00000000 0.56871948 0.00000000 0.00000000 1.01697263 0.00000000 0.27717695 0.00000000 0.00000000 0.24748374 0.00000000 0.00000000 1.00000000 0.00000000 0.06668529 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 65.35423767 0.02737015 0.00000000 0.00000000 18.50465675 0.15099464 0.00000000 0.00000000 6.31796206 0.37485329 0.00000000 0.00000000 2.16413894 0.47510607 0.00000000 0.00000000 0.66693093 0.00000000 0.29843287 0.00000000 0.20700000 0.00000000 0.00000000 1.00000000 a 32 $ GERMANIUM (14s,10p,5d) -> [5s,4p,2d] $ GERMANIUM (1d) $ S-TYPE FUNCTIONS 14 5 0 93889.83664 0.00142340 0.00000000 0.00000000 0.00000000 0.00000000 14097.49753 0.01091080 0.00000000 0.00000000 0.00000000 0.00000000 3207.54773100 0.05418371 0.00000000 0.00000000 0.00000000 0.00000000 905.76727270 0.18922820 0.00000000 0.00000000 0.00000000 0.00000000 295.11014690 0.38612847 0.00000000 0.00000000 0.00000000 0.00000000 101.84713140 0.30164051 0.00000000 0.00000000 0.00000000 0.00000000 196.56719660 0.00000000 -0.11118771 0.00000000 0.00000000 0.00000000 23.40529252 0.00000000 0.64616007 0.00000000 0.00000000 0.00000000 9.68391167 0.00000000 0.44188905 0.00000000 0.00000000 0.00000000 17.26973654 0.00000000 0.00000000 -0.23027421 0.00000000 0.00000000 2.89646222 0.00000000 0.00000000 0.73017169 0.00000000 0.00000000 1.25536214 0.00000000 0.00000000 0.46197222 0.00000000 0.00000000 0.20213081 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07386791 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1259.20860000 0.00901155 0.00000000 0.00000000 0.00000000 297.15626380 0.06798684 0.00000000 0.00000000 0.00000000 94.35338752 0.26853856 0.00000000 0.00000000 0.00000000 34.17632968 0.53659649 0.00000000 0.00000000 0.00000000 12.81613962 0.35633515 0.00000000 0.00000000 0.00000000 6.84710298 0.00000000 0.33900693 0.00000000 0.00000000 2.77173639 0.00000000 0.56809365 0.00000000 0.00000000 1.14584182 0.00000000 0.27246540 0.00000000 0.00000000 0.30679632 0.00000000 0.00000000 1.00000000 0.00000000 0.08928364 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.78216818 0.02575586 0.00000000 0.00000000 21.31084976 0.14536816 0.00000000 0.00000000 7.34647924 0.37134210 0.00000000 0.00000000 2.56562714 0.48002998 0.00000000 0.00000000 0.81981773 0.00000000 0.28978791 0.00000000 0.24600000 0.00000000 0.00000000 1.00000000 a 33 $ ARSENIC (14s,10p,5d) -> [5s,4p,2d] $ ARSENIC (1d) $ S-TYPE FUNCTIONS 14 5 0 100146.52550 0.00142583 0.00000000 0.00000000 0.00000000 0.00000000 15036.86171 0.01093018 0.00000000 0.00000000 0.00000000 0.00000000 3421.29028300 0.05429417 0.00000000 0.00000000 0.00000000 0.00000000 966.16965720 0.18976078 0.00000000 0.00000000 0.00000000 0.00000000 314.87394030 0.38775195 0.00000000 0.00000000 0.00000000 0.00000000 108.70823790 0.30402812 0.00000000 0.00000000 0.00000000 0.00000000 209.54238950 0.00000000 -0.11162094 0.00000000 0.00000000 0.00000000 25.03822114 0.00000000 0.64697608 0.00000000 0.00000000 0.00000000 10.39096434 0.00000000 0.44223609 0.00000000 0.00000000 0.00000000 18.55509009 0.00000000 0.00000000 -0.22994191 0.00000000 0.00000000 3.12812175 0.00000000 0.00000000 0.73319108 0.00000000 0.00000000 1.38848851 0.00000000 0.00000000 0.45533654 0.00000000 0.00000000 0.24714362 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09142943 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1355.64435100 0.00891825 0.00000000 0.00000000 0.00000000 319.99929270 0.06745475 0.00000000 0.00000000 0.00000000 101.67734090 0.26759772 0.00000000 0.00000000 0.00000000 36.88632384 0.53776845 0.00000000 0.00000000 0.00000000 13.86111591 0.35992570 0.00000000 0.00000000 0.00000000 7.42606669 0.00000000 0.34036850 0.00000000 0.00000000 3.03162472 0.00000000 0.57030149 0.00000000 0.00000000 1.27830783 0.00000000 0.26606170 0.00000000 0.00000000 0.37568503 0.00000000 0.00000000 1.00000000 0.00000000 0.11394805 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 84.44551454 0.02451840 0.00000000 0.00000000 24.19041610 0.14107455 0.00000000 0.00000000 8.40450151 0.36875229 0.00000000 0.00000000 2.98089708 0.48409561 0.00000000 0.00000000 0.97909243 0.00000000 0.28250269 0.00000000 0.29300000 0.00000000 0.00000000 1.00000000 a 34 $ SELENIUM (14s,10p,5d) -> [5s,4p,2d] $ SELENIUM (1d) $ S-TYPE FUNCTIONS 14 5 0 106612.20030 0.00142749 0.00000000 0.00000000 0.00000000 0.00000000 16007.60470 0.01094353 0.00000000 0.00000000 0.00000000 0.00000000 3642.16997100 0.05437417 0.00000000 0.00000000 0.00000000 0.00000000 1028.59129900 0.19018093 0.00000000 0.00000000 0.00000000 0.00000000 335.30298890 0.38913022 0.00000000 0.00000000 0.00000000 0.00000000 115.80129150 0.30620207 0.00000000 0.00000000 0.00000000 0.00000000 222.93325020 0.00000000 -0.11198808 0.00000000 0.00000000 0.00000000 26.72625793 0.00000000 0.64752124 0.00000000 0.00000000 0.00000000 11.12450192 0.00000000 0.44241977 0.00000000 0.00000000 0.00000000 19.88852006 0.00000000 0.00000000 -0.22857228 0.00000000 0.00000000 3.36684738 0.00000000 0.00000000 0.73591360 0.00000000 0.00000000 1.52492778 0.00000000 0.00000000 0.44330200 0.00000000 0.00000000 0.29630038 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11009289 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1455.90681200 0.00882036 0.00000000 0.00000000 0.00000000 343.75101830 0.06687585 0.00000000 0.00000000 0.00000000 109.29554960 0.26640578 0.00000000 0.00000000 0.00000000 39.70771102 0.53834928 0.00000000 0.00000000 0.00000000 14.95018523 0.36303282 0.00000000 0.00000000 0.00000000 8.02089621 0.00000000 0.34153807 0.00000000 0.00000000 3.29346498 0.00000000 0.57257907 0.00000000 0.00000000 1.40586024 0.00000000 0.25549813 0.00000000 0.00000000 0.45076123 0.00000000 0.00000000 1.00000000 0.00000000 0.13353413 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 94.49402404 0.02349010 0.00000000 0.00000000 27.18818526 0.13747736 0.00000000 0.00000000 9.50915673 0.36649929 0.00000000 0.00000000 3.41705169 0.48750990 0.00000000 0.00000000 1.14795901 0.00000000 0.27657943 0.00000000 0.33800000 0.00000000 0.00000000 1.00000000 a 35 $ BROMINE (14s,10p,5d) -> [5s,4p,2d] $ BROMINE (1d) $ S-TYPE FUNCTIONS 14 5 0 113286.38780 0.00142830 0.00000000 0.00000000 0.00000000 0.00000000 17009.62630 0.01095042 0.00000000 0.00000000 0.00000000 0.00000000 3870.18425700 0.05442101 0.00000000 0.00000000 0.00000000 0.00000000 1093.03572300 0.19047908 0.00000000 0.00000000 0.00000000 0.00000000 356.39721800 0.39024643 0.00000000 0.00000000 0.00000000 0.00000000 123.12539640 0.30814433 0.00000000 0.00000000 0.00000000 0.00000000 236.74084010 0.00000000 -0.11228066 0.00000000 0.00000000 0.00000000 28.46866107 0.00000000 0.64775962 0.00000000 0.00000000 0.00000000 11.88344372 0.00000000 0.44235576 0.00000000 0.00000000 0.00000000 21.26963331 0.00000000 0.00000000 -0.22642576 0.00000000 0.00000000 3.61292268 0.00000000 0.00000000 0.73823712 0.00000000 0.00000000 1.66266490 0.00000000 0.00000000 0.42683869 0.00000000 0.00000000 0.34823793 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13019031 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1560.28018800 0.00871667 0.00000000 0.00000000 0.00000000 368.47859200 0.06624364 0.00000000 0.00000000 0.00000000 117.22978850 0.26495610 0.00000000 0.00000000 0.00000000 42.64890925 0.53839161 0.00000000 0.00000000 0.00000000 16.08722510 0.36579388 0.00000000 0.00000000 0.00000000 8.63528101 0.00000000 0.34248787 0.00000000 0.00000000 3.56136655 0.00000000 0.57500678 0.00000000 0.00000000 1.52926266 0.00000000 0.24330394 0.00000000 0.00000000 0.53064295 0.00000000 0.00000000 1.00000000 0.00000000 0.15702759 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 104.85518640 0.02265015 0.00000000 0.00000000 30.28114369 0.13455483 0.00000000 0.00000000 10.65139427 0.36474455 0.00000000 0.00000000 3.86994562 0.49044587 0.00000000 0.00000000 1.32408768 0.00000000 0.27137289 0.00000000 0.38900000 0.00000000 0.00000000 1.00000000 a 36 $ KRYPTON (14s,10p,5d) -> [5s,4p,2d] $ KRYPTON (1d) $ S-TYPE FUNCTIONS 14 5 0 120165.64880 0.00142942 0.00000000 0.00000000 0.00000000 0.00000000 18042.50017 0.01095960 0.00000000 0.00000000 0.00000000 0.00000000 4105.18003900 0.05447965 0.00000000 0.00000000 0.00000000 0.00000000 1159.44472500 0.19081239 0.00000000 0.00000000 0.00000000 0.00000000 378.13810350 0.39140446 0.00000000 0.00000000 0.00000000 0.00000000 130.67610050 0.31007347 0.00000000 0.00000000 0.00000000 0.00000000 250.96373350 0.00000000 -0.11258604 0.00000000 0.00000000 0.00000000 30.26593038 0.00000000 0.64816323 0.00000000 0.00000000 0.00000000 12.66811076 0.00000000 0.44240239 0.00000000 0.00000000 0.00000000 22.69794010 0.00000000 0.00000000 -0.22391965 0.00000000 0.00000000 3.86730174 0.00000000 0.00000000 0.74060953 0.00000000 0.00000000 1.80137067 0.00000000 0.00000000 0.40803658 0.00000000 0.00000000 0.40308639 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15170528 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1668.57366200 0.00862150 0.00000000 0.00000000 0.00000000 394.13862800 0.06566551 0.00000000 0.00000000 0.00000000 125.46644850 0.26366577 0.00000000 0.00000000 0.00000000 45.70499273 0.53867659 0.00000000 0.00000000 0.00000000 17.27013323 0.36865168 0.00000000 0.00000000 0.00000000 9.26994878 0.00000000 0.34346189 0.00000000 0.00000000 3.83646177 0.00000000 0.57784776 0.00000000 0.00000000 1.64671633 0.00000000 0.23075615 0.00000000 0.00000000 0.61479686 0.00000000 0.00000000 1.00000000 0.00000000 0.18319467 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 115.55868600 0.02194549 0.00000000 0.00000000 33.47798586 0.13211213 0.00000000 0.00000000 11.83445021 0.36333307 0.00000000 0.00000000 4.34082549 0.49300484 0.00000000 0.00000000 1.50792732 0.00000000 0.26676859 0.00000000 0.44300000 0.00000000 0.00000000 1.00000000 $END OF BASIS ergo-3.8/basis/ano-40000755000175000017500000032424713427502153011224 00000000000000$Basis = ano-4 ************************************************************************ /H.ano.Pierloot.7s3p.4s3p. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ * H Hydrogen atom. * * Basic primitive: Duijneveldt 6s * * Augmented: 1s with exponent 0.35x lowest exponent * * 3p 2 optimized for H2 with the third added as an * * eventempered continuation. * * * * Contraction: State Field Method Weight * * H 0.000 SCF 0.490 * * H2 0.000 SDCI 0.490 * * H- 0.000 SDCI 0.020 * * * ************************************************************************ a 1 * s-functions, max 6 functions can be used. 7 6 82.636374 12.409558 2.8238540 .79767000 .25805300 .08989100 .03146200 .00256413 -.0046008 .00757961 -.0363105 .01990903 -.0510853 .01921261 -.0324447 .04861215 -.3426720 .06829145 -1.454494 .09505118 -.1710737 .29093806 -.5144789 1.3871029 2.1054842 .30186782 -.5048672 .71017940 2.3283491 -1.500327 -2.126101 .48744592 -.0948920 -.7428489 -3.743064 -.1334753 1.9268476 .23547943 .37085551 -.9567069 3.3877730 1.2796203 -1.360156 .01577776 .65565134 1.2928373 -1.446844 -.7878459 .52164181 * p-functions, max 3 functions can be used. 3 3 1.6625000 .41560000 .10390000 .30127706 -.5439972 1.0998718 .68005742 -.2227281 -1.344476 .19856265 .95840151 .79907973 ************************************************************************ /He.ano.Pierloot.7s3p.4s3p. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ * He Helium atom. * * Basic primitive: Duijneveldt 6s * * Augmented: 1s with exponent 0.35x lowest exponent * * 3p 2 optimized for correlation energy, with 1 added as an * * eventempered continuation. * * * * Contraction: State Field Method Weight * * He 0.000 SDCI 1.000 * * * ************************************************************************ a 2 * s-functions, max 6 functions can be used. 7 6 233.09250 35.022805 7.9557020 2.2027800 .66434900 .20824500 .07288600 .00260941 -.0039110 .00751951 -.0054170 .03125343 -.0063455 .01966690 -.0303249 .03413599 -.1523083 -1.426082 .62069362 .09225256 -.1971368 .73279322 -1.353979 1.6956746 -1.053717 .27352994 -.7675756 .26520947 2.5779532 -1.077115 1.4475639 .47654422 .07121518 -1.774089 -2.337934 .17350022 -2.129268 .30155862 .85518678 1.3616934 1.0484932 .70730893 2.8952449 .00826996 .00011896 -.0568172 .01802187 -.7407261 -2.046450 * p-functions, max 3 functions can be used. 3 3 3.0566000 .76220000 .19060000 .31299579 -1.079406 .57446409 .74142300 .66739271 -1.149113 .08473191 .29174588 1.2264082 ************************************************************************ /Li.ano.Pierloot.10s4p3d.6s4p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ * Li Lithium atom. * * Basic primitive: Duijneveldt 9s * * Augmented: 1s with exponent 0.35x lowest exponent * * 4p 3 optimized for Li2 with 1 added as an * * eventempered continuation. * * 3p 2 optimized for Li2 with 1 added as an * * eventempered continuation. * * * * Contraction: State Field Method Weight * * Li 0.000 SCF 0.500 * * Li+ 0.000 SCF 0.200 * * Li2 0.000 SDCI 0.200 * * Li-2P 0.000 SDCI 0.100 * * * ************************************************************************ a 3 * s-functions, max n functions can be used. 10 6 1359.4466 204.02647 46.549541 13.232594 4.2861480 1.4955420 .54223800 .07396800 .02809500 .00983300 .00084332 -.0001252 .00011373 -.0017440 .00054417 -.0031477 .00648439 -.0009674 .00107116 -.0131945 .00456395 -.0144194 .03245620 -.0048770 .00399916 -.0662310 .01962287 -.1424608 .11738922 -.0182869 .02301931 -.2217921 .08329969 -.1142626 .29422268 -.0491821 .03432242 -.5063439 .13214634 -1.500016 .45040801 -.0977188 .17197618 -.2517575 .28618802 3.2797643 .25470902 -.1385663 .10414360 1.4059250 -.5135377 -2.385700 .01003624 .58427106 -1.902384 -1.633110 -.9532295 1.2383938 -.0029612 .50352994 1.7730327 1.9241970 2.4695862 -1.042423 .00016396 .01224613 .04879476 -1.019874 -1.920546 .38430970 * p-functions, max n functions can be used. 4 4 .38920000 .12170000 .03800000 .01190000 .09431630 -.1214478 1.1376011 -.9285055 .33326561 -.9566738 -.6676586 1.6588872 .62301658 .60468280 -.4269621 -1.814862 .12579161 .45796062 .67539099 1.2257335 * d-functions, max n functions can be used. 3 3 .34220000 .09170000 .02460000 .19222732 -.1882651 1.1416620 .86623968 -.4316614 -.9302053 .05202164 1.0957448 .41641230 ************************************************************************ /Be.ano.Pierloot.10s4p3d.6s4p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ * Be Beryllium atom. * * Basic primitive: Duijneveldt 9s * * Augmented: 1s with exponent 0.35x lowest exponent * * 4p 3 optimized for correlation energy with 1 added as an * * eventempered continuation. * * 3d 2 optimized for correlation energy with 1 added as an * * eventempered continuation. * * * * Contraction: State Field Method Weight * * Be 0.000 SDCI 0.500 * * Be+ 0.000 SCF 0.250 * * Be-3P 0.000 SDCI 0.250 * * * ************************************************************************ a 4 * s-functions, max n functions can be used. 10 6 2732.3281 410.31981 93.672648 26.587957 8.6295600 3.0562640 1.1324240 .18173200 .05917000 .02071000 .00074493 -.0001427 .00015695 -.0001924 .00031124 -.0015720 .00572454 -.0011140 .00143307 -.0039778 .00436640 -.0060853 .02888438 -.0055613 .00562553 -.0015547 .00806211 -.0868722 .10711729 -.0218661 .03083988 -.1094019 .11885124 -.2255310 .28008888 -.0591129 .05111532 .09593658 .04010088 -1.689248 .44599943 -.1277397 .22985975 -1.147861 1.0707772 3.1302542 .28019932 -.1392613 .03609057 1.4866438 -1.879678 -1.852557 .01371755 .61480583 -1.639060 -.0525827 2.0015611 .72511480 -.0059191 .51190760 1.5342452 -1.350883 -2.549105 -.5918967 .00199796 -.0117939 .05893078 1.4017579 1.5882729 .27379324 * p-functions, max n functions can be used. 4 4 1.1677000 .36500000 .11410000 .03570000 .08652488 -.0268988 .59021034 -1.350149 .32628265 -.8241012 .40781985 1.8100238 .62511893 .22668606 -1.328299 -1.423157 .13750967 .75535954 1.0185868 .74512678 * d-functions, max n functions can be used. 3 3 .54680000 .14650000 .03930000 .27827904 -.9918512 .56070455 .75227605 .45942600 -1.012287 .15882957 .38362412 1.0974151 ************************************************************************ /B.ano.Pierloot.10s6p3d.7s6p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 5 * s-functions, max 7 functions can be used. 10 7 3733.3327 561.19773 128.74655 37.055525 12.328842 4.5244350 1.7512670 .33110600 .10371400 .03630000 .00089506 -.0001843 .00017375 -.0001905 .00041293 -.0018783 .00116412 .00685380 -.0014446 .00145545 -.0022532 .00635331 -.0063398 .03455897 .03405961 -.0070458 .00642290 -.0054437 .00871287 -.1081313 .08663511 .12149824 -.0272609 .02889840 -.0535594 .17192309 -.2422706 1.9799862 .30003476 -.0688604 .05907191 -.0182450 -.0360394 -1.722278 -3.771476 .43780423 -.1492362 .18733501 -.4660871 1.5479194 3.4481013 3.3066999 .24612184 -.1162892 .05610638 .44113019 -2.597670 -2.188265 -1.551088 .01182080 .59639270 -1.266190 1.1919254 2.0916662 .81648507 .48391501 -.0041555 .50850220 .71439434 -2.613045 -1.808131 -.5271625 -.2951708 .00140186 .02792957 .63133800 1.8532640 .82628795 .19778262 .10623095 * p-functions, max 6 functions can be used. 6 6 12.363854 2.6559950 .76067100 .24197800 .07787700 .02725700 .01180214 -.0101247 .01264464 -.0414113 .10101989 -1.211295 .06978208 -.0411527 -.0157798 -.5027538 1.2162674 1.0493365 .25711950 -.2976093 .64934680 -.6687000 -1.733241 -.7049688 .47791994 -.4297342 .05318564 1.6112094 1.5327407 .41881797 .31658558 .26234690 -1.375829 -1.444723 -1.080771 -.2220987 .15418619 .76686529 1.1527377 .68208364 .47514295 .08341775 * d-functions, max 3 functions can be used. 3 3 .84960000 .22760000 .06100000 .26308016 -.5392926 1.0076300 .72852411 -.2061201 -1.107773 .21600414 .91037494 .70734273 ************************************************************************ /C.ano.Pierloot.10s6p3d.7s6p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 6 * s-functions, max 7 functions can be used. 10 7 5240.6353 782.20479 178.35083 50.815942 16.823562 6.1757760 2.4180490 .51190000 .15659000 .05480600 .00093706 -.0002014 .00018948 -.0002213 .00042114 -.0018513 .00065406 .00722866 -.0015913 .00159917 -.0025615 .00571726 -.0038004 .04028923 .03634370 -.0078579 .00715871 -.0066762 .01103501 -.1109207 .01247219 .13062888 -.0307856 .03255102 -.0614874 .15082677 -.1054023 2.1083996 .31889851 -.0777605 .06671215 -.0262024 .00978757 -1.974805 -3.791511 .43907941 -.1654798 .21071467 -.5522109 1.4748251 3.8015560 3.2681208 .21447737 -.0935316 .01606341 .61152276 -2.700521 -2.501563 -1.577265 .00952912 .59106791 -1.206081 1.0360958 2.3342433 .97136636 .51261653 -.0024223 .51017985 .62359190 -2.478048 -1.998888 -.5941226 -.2946905 .00085927 .03602095 .67555378 1.7841457 .93142687 .22395114 .10635215 * p-functions, max 6 functions can be used. 6 6 18.841800 4.1592400 1.2067100 .38554000 .12194000 .04267900 .01363248 -.0127012 .02069097 -.0417198 .08993877 -1.225606 .08381053 -.0672664 .10061256 -.5377721 1.2126951 1.0767721 .28579195 -.3404231 .68864029 -.4613392 -1.793208 -.7175743 .48641620 -.3747775 -.2805127 1.5262266 1.5789020 .41461270 .31476417 .42284056 -1.048837 -1.617847 -1.093721 -.2133883 .09093437 .64283912 1.0947312 .86969045 .49043497 .08037852 * d-functions, max 3 functions can be used. 3 3 1.2838000 .34400000 .09220000 .32087885 -.7178531 .87024938 .72331373 .09111849 -1.126613 .15721381 .75422850 .88445526 ************************************************************************ /N.ano.Pierloot.10s6p3d.7s6p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 7 * s-functions, max 7 functions can be used. 10 7 8104.0716 1216.0215 277.23428 76.904023 25.874419 9.3467670 3.5797940 .73961000 .22261700 .07791600 .00081008 -.0001793 .00017387 -.0001964 .00036916 -.0017116 .00025765 .00607657 -.0013798 .00144815 -.0023869 .00502340 -.0017618 .04008086 .03209526 -.0071332 .00667279 -.0057778 .00987330 -.1041283 -.0231628 .11750256 -.0284961 .03158098 -.0617602 .13897284 -.0318897 2.1941015 .29374741 -.0728933 .06343753 -.0153528 .01019490 -2.073780 -3.710750 .45125423 -.1684632 .22203197 -.5939252 1.4629067 3.7261526 3.0155160 .24259813 -.1048813 .03023657 .66203748 -2.618477 -2.376663 -1.412923 .01346262 .58177231 -1.252482 .93489260 2.2563360 .91307821 .45774248 -.0038118 .52102389 .70444158 -2.387829 -1.990162 -.5648258 -.2656620 .00138764 .03664056 .61000653 1.7773254 .96469863 .21744800 .09742861 * p-functions, max 6 functions can be used. 6 6 26.868987 5.9912270 1.7508420 .56051100 .17594800 .06158200 .01442171 -.0114782 .02162618 -.0406188 .08572667 -1.231436 .09084742 -.0651213 .12643314 -.4773791 1.2448487 1.0880797 .29779552 -.2896590 .63908773 -.5649113 -1.801346 -.7210344 .48328081 -.3157872 -.1262036 1.6204933 1.5085511 .40811020 .30400864 .21998610 -1.195343 -1.620373 -.9730320 -.2041380 .08993805 .80897400 1.0594220 .81259577 .40744371 .07535125 * d-functions, max 3 functions can be used. 3 3 1.8862000 .50540000 .13540000 .32849784 -.6891754 .89030990 .71929892 .06238867 -1.130867 .15460768 .78145296 .86071030 ************************************************************************ /O.ano.Pierloot.10s6p3d.7s6p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 8 * s-functions, max 7 functions can be used. 10 7 10662.285 1599.7097 364.72526 103.65179 33.905805 12.287469 4.7568050 1.0042710 .30068600 .10524000 .00079948 -.0001813 .00018443 -.0001907 .00036853 -.0016765 .00005479 .00615339 -.0014323 .00161025 -.0024870 .00490095 -.0010618 .04279731 .03115440 -.0070923 .00685698 -.0051076 .00991395 -.1026646 -.0507976 .11562007 -.0287298 .03444213 -.0629044 .12875344 .01175872 2.1803558 .30148406 -.0771976 .06845079 -.0110554 .03927069 -2.165167 -3.631053 .44516541 -.1722695 .25486215 -.6404523 1.4310887 3.8662474 2.9702171 .24269972 -.1017617 -.0022749 .76159632 -2.626645 -2.495006 -1.403357 .01400809 .58019236 -1.309317 .77557971 2.3062819 .96639458 .45447793 -.0036471 .52501772 .84421791 -2.269563 -2.062387 -.5976920 -.2609879 .00135794 .03453632 .50287000 1.7764361 1.0230710 .23350491 .09613616 * p-functions, max 6 functions can be used. 6 6 34.856463 7.8431310 2.3082690 .72316400 .21488200 .07520900 .01570996 -.0142470 .02368790 -.0376268 .09085374 -1.235344 .09863258 -.0824266 .14966899 -.4641332 1.2402534 1.1015075 .31133806 -.3507925 .66715139 -.4690396 -1.753665 -.7189945 .48393539 -.3086369 -.3868441 1.4975194 1.4085498 .38970182 .30434457 .43158804 -.9267711 -1.653960 -.9192597 -.1923494 .07410473 .62126901 1.0538974 .93962953 .41489193 .07430941 * d-functions, max 3 functions can be used. 3 3 2.6950000 .72210000 .19350000 .31690979 -.7253743 .86540926 .72182059 .09198569 -1.127354 .16489448 .74781734 .88837150 ************************************************************************ /F.ano.Pierloot.10s6p3d.7s6p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 9 * s-functions, max 7 functions can be used. 10 7 13521.523 2028.6916 462.37392 131.37366 42.974531 15.571440 6.0322320 1.3072150 .38886900 .13610400 .00080075 -.0001850 .00019447 -.0001902 .00037031 -.0016706 .00007014 .00616450 -.0014612 .00172714 -.0025713 .00470412 -.0002042 -.0442488 .03124160 -.0072487 .00717187 -.0048791 .01051067 -.1035398 .06719790 .11610291 -.0294041 .03738496 -.0657941 .12212404 .05599021 -2.206790 .30352222 -.0795719 .07084437 -.0043335 .05682186 -2.240184 3.6144984 .44616899 -.1770468 .28523100 -.6870633 1.3878720 3.9534864 -2.924289 .23867582 -.0978438 -.0389917 .86018088 -2.622114 -2.573956 1.3843357 .01392675 .58060437 -1.330440 .63037963 2.3627476 1.0139375 -.4526205 -.0033045 .52689316 .92497937 -2.155047 -2.137460 -.6254406 .25639621 .00126572 .03283982 .43437871 1.7582097 1.0805653 .24790940 -.0947845 * p-functions, max 6 functions can be used. 6 6 44.147303 9.9934260 2.9532460 .91859700 .26682400 .09338800 .01656685 -.0167752 .02494906 -.0361547 .09545632 -1.238050 .10422264 -.1009620 .16978293 -.4963549 1.2198221 1.1135741 .31803761 -.4014188 .68191384 -.3346961 -1.748487 -.7275897 .48073503 -.2616414 -.5567430 1.3749557 1.4191583 .39142655 .30922389 .51835561 -.7214965 -1.660699 -.9597566 -.1945025 .06136998 .51834038 1.0153135 1.0116944 .45768655 .07739612 * d-functions, max 3 functions can be used. 3 3 3.7442000 1.0032000 .26880000 .29855241 -.7294384 .86849502 .72517360 .07062298 -1.126675 .18152808 .74700952 .88574770 ************************************************************************ /Ne.ano.Pierloot.10s6p3d.7s6p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 10 * s-functions, max n functions can be used. 10 7 16501.215 2477.7618 566.10960 161.62854 53.293240 19.488234 7.6017600 1.6327720 .48131500 .16846000 .00081499 -.0001900 .00021772 -.0002540 .00043955 -.0016494 .00013401 .00626094 -.0014996 .00201364 -.0039743 .00328787 -.0006142 -.0454712 .03159205 -.0073945 .00776521 -.0051110 .01814446 -.1011335 .07529190 .11639840 -.0298543 .04409897 -.1053844 .07153392 .04255644 -2.241970 .30184538 -.0798427 .07073502 .03643038 .25261153 -2.226887 3.7112982 .44222228 -.1781160 .34965786 -1.170913 .77909459 4.0323895 -3.039900 .24240238 -.0958131 -.1095937 1.7465804 -1.968139 -2.706065 1.4488384 .01519335 .58014835 -1.433297 -.3948737 2.2360432 1.1596528 -.4798726 -.0037628 .53076702 1.2365602 -1.151401 -2.593238 -.8294957 .28620830 .00144066 .02758179 .17477751 1.3157005 1.6034321 .38890021 -.1139980 * p-functions, max n functions can be used. 6 6 55.030482 12.501192 3.6978600 1.1477410 .33105700 .11587000 .01707052 -.0247370 .03437777 -.0797130 .11661608 -1.235601 .10800355 -.1539626 .41209016 -1.121991 .51196489 1.1429438 .32273452 -.6151746 .59597007 1.3664520 -1.045545 -.7825507 .47983876 -.0452503 -1.368663 -.6549813 1.3646101 .46357291 .32153532 .78578685 .74278265 -.2824643 -1.766400 -.2899755 .03090434 .07446709 .18059933 .63604465 1.4381264 .15599580 * d-functions, max n functions can be used. 3 3 5.0585000 1.3554000 .36320000 .28150376 -.7704634 .83826596 .73510065 .10906382 -1.117207 .18465214 .70537009 .91867910 ************************************************************************ /Na.ano.Pierloot.13s8p3d.6s5p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 11 * s-functions, max 6 functions can be used. 13 6 36166.417 5372.5837 1213.2144 339.62319 109.55258 38.777254 14.575901 5.2699305 1.8277692 .61994754 .05723990 .02404774 .00841671 .00038680 -.0001120 .00001512 -.0000164 .00001120 -.0000028 .00302741 -.0008742 .00011657 -.0001299 .00011956 -.0000116 .01582947 -.0046310 .00062921 -.0006763 .00048106 -.0000473 .06345968 -.0187907 .00250114 -.0028297 .00412203 .00080993 .19254139 -.0612281 .00849776 -.0090294 .01598153 .00813143 .39522205 -.1444212 .01958498 -.0231630 .10314012 .06050246 .38407124 -.2155732 .03346671 -.0339564 .21753376 .17397871 .08410406 .03068867 -.0106399 .00159024 .00575686 -.0475805 .02239996 .59787020 -.0973802 .14640304 -1.571816 -1.045636 .02217786 .48336268 -.2146369 .20758646 1.5928480 1.2553495 .00040657 .02231885 .63078161 -2.220134 .00107849 -1.907600 -.0002148 -.0107088 .44916318 2.2585781 -1.043710 3.0976616 .00005604 .00340329 .00679003 -.1430466 1.0575200 -1.967558 * p-functions, max 5 functions can be used. 8 5 147.70791 34.388475 10.580524 3.6659431 1.2840563 .43073526 .15075734 .05276510 .00519565 -.0006938 .00094630 -.0056707 .00729556 .03801759 -.0048726 .00913559 -.0313717 .11233121 .15389418 -.0211924 .02763093 -.1930337 .19978138 .35252423 -.0450116 .10452841 -.1719153 1.1285074 .45737381 -.0729479 .03340545 -.7158266 -2.134468 .23864098 -.0162184 .52943242 2.0210261 1.6324980 .00333081 -.0109459 -1.888111 -1.436322 -.8649152 .00463786 1.0120537 1.1890370 .48096174 .28693767 * d-functions, max 3 functions can be used. 3 3 .13390000 .04458000 .01560000 .66634440 -.8995588 .71259230 .42875425 .78426436 -1.424428 .03342085 .40062327 1.3017488 ************************************************************************ /Mg.ano.Pierloot.13s8p3d.7s5p3d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 12 * s-functions, max 7 functions can be used. 13 7 43866.543 6605.3717 1513.2577 432.31714 142.14930 51.398328 19.919552 8.0247405 2.5081725 .87153140 .10818841 .04013043 .01404565 .00037817 -.0001059 .00001958 -.0000211 .00003349 -.0000673 .00024812 .00290795 -.0008090 .00014884 -.0001674 .00033328 -.0006830 .00093480 .01484120 -.0042046 .00078098 -.0008228 .00114431 -.0022577 .01241179 .05819606 -.0165731 .00305339 -.0035208 .00776135 -.0160632 .00882087 .17535334 -.0541090 .01022444 -.0104385 .01136288 -.0219255 .22189319 .36839318 -.1275657 .02411584 -.0294071 .07825364 -.1643636 -.1037591 .39588825 -.2108810 .04351933 -.0392653 -.0068627 .02612400 1.7913685 .12290938 -.0260341 .00272499 -.0230190 .20904234 -.4401181 -3.728151 .01782202 .57426207 -.1406158 .22197981 -.9728471 2.1698180 3.0004310 .01372780 .53404886 -.2716562 .22222783 .79429938 -2.233558 -1.322566 .00055577 .02452562 .69704775 -1.973398 .75107760 1.7261609 .43924905 -.0002974 -.0135501 .43175291 1.9735344 -2.225891 -2.052731 -.3441319 .00009162 .00423709 -.0097741 -.0968846 1.8635422 1.1350052 .12272101 * p-functions, max 5 functions can be used. 8 5 194.48547 45.596171 14.185515 4.9767174 1.7775871 .61368684 .21479039 .07517660 .00473054 -.0008872 .00116791 -.0040536 .00508525 .03494543 -.0065387 .00969343 -.0149543 .09646041 .14463473 -.0277679 .03517827 -.1399382 .18225009 .34634503 -.0668841 .10686378 -.0966483 1.2461677 .46690507 -.0969932 .09829434 -.9204540 -2.186135 .23532994 -.0582022 .33001356 2.2340780 1.5272145 .00299903 .27797803 -1.724740 -1.685368 -.7554978 .00403308 .80544690 1.2970564 .60659130 .24938219 * d-functions, max 3 functions can be used. 3 3 .22510000 .07458000 .02610000 .51827487 -1.101534 .51829744 .55657251 .96054818 -1.257080 .07760828 .14176302 1.3521291 ************************************************************************ /Al.ano.Pierloot.13s10p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 13 * s-functions, max 7 functions can be used. 13 7 54866.489 8211.7665 1866.1761 531.12934 175.11797 64.005500 25.292507 10.534910 3.2067110 1.1525551 .17667755 .06523747 .02283311 .00034983 -.0001030 .00002164 -.0000211 .00002395 -.0000745 .00025688 .00272066 -.0007963 .00016682 -.0001665 .00021937 -.0007437 .00107464 .01403481 -.0041818 .00088113 -.0008480 .00088935 -.0026152 .01287367 .05524271 -.0165274 .00347487 -.0035195 .00499382 -.0176104 .01323504 .16626342 -.0537890 .01152916 -.0109035 .00992475 -.0264135 .23745774 .35090709 -.1260008 .02737742 -.0287465 .04749300 -.1792139 -.0724469 .39425023 -.2126020 .04976065 -.0443275 .01678490 .00768929 1.8142061 .14802864 -.0563875 .01224421 -.0230160 .10832719 -.4635566 -3.742107 .02471625 .55341872 -.1650013 .20969728 -.5360716 2.4512520 3.0643064 .01719912 .56018666 -.3173685 .28008991 .20632823 -2.609509 -1.489154 .00114683 .03041638 .66326954 -1.688984 1.5827000 1.8187848 .54959723 -.0006084 -.0149745 .47407257 1.2347558 -3.037468 -1.687664 -.4046049 .00018615 .00450279 .01395324 .42301134 2.0336861 .72198693 .13938180 * p-functions, max 7 functions can be used. 10 7 259.28362 61.076870 19.303237 7.0108820 2.6738653 1.0365955 .31681873 .11425682 .04139700 .01448895 .00405644 -.0007080 .00073168 -.0008107 .00163788 -.0043462 .00389240 .03046789 -.0053293 .00566299 -.0064595 .00738838 -.0221390 .10531716 .12691039 -.0227062 .02321295 -.0249963 .05549881 -.1556818 .17396945 .31256744 -.0568201 .06168897 -.0724763 .06026491 -.2083480 1.3624110 .44041236 -.0845292 .08416268 -.0903666 .35946498 -.8266935 -2.596800 .28525600 -.0557708 .09324222 -.1846363 -.2902828 2.1063377 1.9371260 .03385005 .22696919 -.4671375 1.0579399 -1.199796 -2.002711 -1.070250 -.0055617 .51595897 -.4622405 -.4333578 2.3144911 1.6141732 .69700454 .00261063 .33064982 .44837801 -1.007372 -2.152970 -1.022140 -.3741821 -.0007713 .13298547 .62654713 1.0907116 1.0231426 .40594301 .13136003 * d-functions, max 4 functions can be used. 4 4 .49400000 .19900000 .08040000 .02814000 .16530459 -.3623303 .96606714 -1.222402 .52845425 -.5988966 -.5704972 2.1235103 .40614667 .67919078 -.5858528 -1.929771 .07584475 .45834805 .90360256 1.0117361 ************************************************************************ /Si.ano.Pierloot.13s10p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 14 * s-functions, max 7 functions can be used. 13 7 69379.230 10354.940 2333.8796 657.14295 214.30113 77.629168 30.630807 12.801295 3.9268663 1.4523433 .25623427 .09427922 .03299773 .00031430 -.0000958 .00002198 -.0000220 .00002595 -.0000705 .00023117 .00246112 -.0007460 .00017102 -.0001750 .00024056 -.0006950 .00096123 .01289918 -.0039760 .00091383 -.0009024 .00098474 -.0025771 .01178162 .05173226 -.0160129 .00368910 -.0038273 .00565307 -.0167920 .01207298 .15944618 -.0531575 .01241648 -.0120685 .01148488 -.0283660 .21964214 .34389338 -.1270819 .03041211 -.0326738 .05608110 -.1755974 -.0553719 .39716351 -.2166805 .05520493 -.0508938 .02085691 -.0213340 1.8623289 .15995279 -.0720003 .01903059 -.0310767 .13559713 -.4386976 -3.852160 .02802041 .54355126 -.1862670 .24717573 -.6701414 2.5402486 3.2730670 .01935520 .57129832 -.3496595 .31359808 .30502246 -2.835890 -1.700379 .00149858 .03454841 .64706351 -1.713357 1.5587807 2.1080056 .67128771 -.0007225 -.0148857 .50607265 1.1735336 -2.999481 -1.918922 -.4761146 .00021781 .00439226 .01984117 .46073480 1.9997035 .82335503 .16365420 * p-functions, max 7 functions can be used. * d-functions, max 4 functions can be used. 10 7 335.48319 78.900366 24.988150 9.2197114 3.6211402 1.4513101 .50497692 .18631667 .06543200 .02290120 .00355167 -.0007543 .00072254 -.0008112 .00175689 -.0044044 .00364538 .02735944 -.0058494 .00584370 -.0071608 .01035762 -.0243388 .10429729 .11651050 -.0254008 .02408183 -.0260288 .06235657 -.1711822 .17205410 .29307654 -.0656330 .06746591 -.0873168 .10762712 -.2424921 1.4353533 .43271640 -.1008167 .09059617 -.0841650 .33583621 -.8456769 -2.895350 .30644487 -.0742811 .11350243 -.2531847 -.2187020 2.3668734 2.4087991 .04532671 .20739590 -.4143176 1.0891330 -1.340376 -2.340475 -1.400969 -.0040836 .55348706 -.5639184 -.3963216 2.3109325 1.7131101 .79647168 .00205424 .35323342 .60638687 -1.030178 -2.051108 -1.016490 -.3870820 -.0005921 .07033424 .53718746 1.1381792 1.0164237 .41366772 .13490364 * d-functions, max 4 functions can be used. 4 4 .76000000 .30200000 .12000000 .04200000 .16447581 -.3507987 .95056374 -1.202445 .55137970 -.6641223 -.6302556 2.0088561 .40011918 .84427608 -.4915171 -1.843133 .04774986 .32424268 .91560359 1.0461602 ************************************************************************ /P.ano.Pierloot.13s10p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 15 * s-functions, max 7 functions can be used. 13 7 77492.429 11605.789 2645.9649 754.97623 248.75468 91.156530 36.225668 15.211316 4.7138230 1.7826948 .34252100 .12463132 .04362096 .00032518 -.0001023 .00002489 -.0000246 .00003013 -.0000743 .00024227 .00252532 -.0007898 .00019245 -.0001945 .00027887 -.0007307 .00096492 .01296084 -.0041200 .00100419 -.0009832 .00110266 -.0026132 .01216502 .05124822 -.0163687 .00401392 -.0041089 .00636913 -.0171621 .01039769 .15611573 -.0536356 .01328425 -.0128280 .01237312 -.0274941 .22168613 .33596028 -.1277233 .03267895 -.0345356 .06267065 -.1779779 -.0737467 .39672816 -.2198337 .05937822 -.0551350 .02231730 -.0211867 1.9380261 .16824218 -.0837116 .02486610 -.0353913 .15760884 -.4571315 -3.975820 .03114760 .53559582 -.2034444 .26369142 -.7706361 2.6438937 3.4499121 .02146835 .58008043 -.3737178 .34291814 .38411716 -3.022896 -1.858683 .00184428 .03786600 .65126598 -1.721175 1.5157394 2.2907699 .74626470 -.0008268 -.0146982 .51781849 1.1328680 -2.946269 -2.049115 -.5103169 .00024929 .00433410 .02005408 .48244842 1.9707805 .88752697 .17514313 * p-functions, max 7 functions can be used. 10 7 384.84336 90.552096 28.805685 10.688374 4.2520977 1.7405277 .59789296 .22921800 .08382797 .02933979 .00371286 -.0008854 .00071307 -.0010713 .00198496 -.0043933 .00371562 .02858920 -.0068121 .00565480 -.0084991 .01138897 -.0251273 .10482803 .12115044 -.0298163 .02387599 -.0358043 .07168491 -.1709425 .16296429 .30149442 -.0753402 .06413837 -.0979857 .11472318 -.2524474 1.4711717 .43396899 -.1172589 .08966118 -.1364186 .37420890 -.7897604 -3.030733 .29126642 -.0649573 .08179338 -.1441674 -.3925024 2.3536908 2.5542912 .03944607 .27314187 -.4026046 1.1107994 -1.179538 -2.547790 -1.525578 -.0046547 .54559533 -.4618146 -.4758868 2.3707210 2.0327876 .92038011 .00217623 .30107521 .49821888 -1.006152 -2.171437 -1.199286 -.4438801 -.0005991 .06159326 .64365420 1.0713580 1.0431752 .45512730 .14636610 * d-functions, max 4 functions can be used. 4 4 1.0360000 .41300000 .16500000 .05775000 .16833905 -.3143713 .80472039 -1.321525 .54500060 -.6835606 -.3366609 2.0935374 .40299879 .81187447 -.7658060 -1.777374 .04784419 .37281291 1.0271865 .92121965 ************************************************************************ /S.ano.Pierloot.13s10p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 16 * s-functions, max 7 functions can be used. 13 7 93413.396 13961.657 3169.9098 902.45634 297.15842 108.70201 43.155299 18.107948 5.5704717 2.1427164 .43399430 .15701692 .05495592 .00030244 -.0000986 .00002485 -.0000249 .00003037 -.0000706 .00023203 .00235969 -.0007648 .00019331 -.0001975 .00028736 -.0006934 .00088327 .01219093 -.0040154 .00101312 -.0010030 .00111246 -.0025262 .01187477 .04837344 -.0159890 .00407193 -.0042136 .00667014 -.0163819 .00848638 .14872569 -.0527652 .01352557 -.0132119 .01238555 -.0272124 .21838143 .32645608 -.1273788 .03398686 -.0362624 .06760550 -.1720752 -.0850586 .39895188 -.2238093 .06265824 -.0592147 .02161390 -.0371457 1.9913015 .18139131 -.0988761 .03168168 -.0425622 .18262318 -.4482095 -4.012883 .03603423 .52952360 -.2185153 .28512116 -.8833737 2.6908438 3.5228876 .02477362 .58699610 -.3910601 .37187776 .52118226 -3.140288 -1.962491 .00233284 .04070765 .66374452 -1.813683 1.3618056 2.4267126 .80080578 -.0009991 -.0146844 .51707047 1.2581469 -2.820149 -2.179334 -.5375850 .00030221 .00434848 .02044077 .40157337 1.9528773 .97112043 .18560244 * p-functions, max 7 functions can be used. 10 7 495.03999 117.22119 37.506558 13.909968 5.5045015 2.2432812 .77617992 .29187047 .10286700 .03600345 .00311875 -.0007999 .00069018 -.0010045 .00180362 -.0039783 .00332702 .02421577 -.0061979 .00560461 -.0081484 .00998874 -.0214361 .09509235 .10595245 -.0280253 .02403047 -.0351400 .06827645 -.1610358 .17109388 .28272734 -.0760997 .07093891 -.1053605 .11439006 -.2554334 1.4732023 .43869699 -.1276894 .10278752 -.1499854 .39829396 -.8167073 -2.983702 .31473136 -.0759688 .10454338 -.1533395 -.4593885 2.3510923 2.5002028 .04594114 .28506713 -.4699045 1.2204445 -.9684237 -2.494083 -1.461745 -.0049572 .55093959 -.4719365 -.8029015 2.1126499 1.9521749 .84544072 .00248469 .30126947 .68464358 -.6688955 -2.115505 -1.190642 -.4085312 -.0006772 .04803268 .47330406 1.0006154 1.1540473 .49390514 .14271222 * d-functions, max 4 functions can be used. 4 4 1.2500000 .50400000 .20300000 .07105000 .19546573 -.4016739 .99750229 -1.179982 .54795286 -.6255475 -.8071848 2.0259542 .38037365 .91828358 -.3289264 -1.889350 .03863999 .24763900 .87967426 1.1031670 ************************************************************************ /Cl.ano.Pierloot.13s10p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 17 * s-functions, max 7 functions can be used. 13 7 105818.82 15872.006 3619.6548 1030.8038 339.90788 124.53810 49.513502 20.805604 6.4648238 2.5254537 .53783215 .19349716 .06772401 .00030088 -.0001008 .00002615 -.0000265 .00003166 -.0000715 .00023307 .00232977 -.0007766 .00020215 -.0002096 .00030139 -.0006936 .00084352 .01200395 -.0040646 .00105460 -.0010568 .00113763 -.0025371 .01190370 .04767388 -.0162047 .00425383 -.0044710 .00701933 -.0163211 .00718535 .14650572 -.0533804 .01407419 -.0138986 .01246032 -.0275269 .21941115 .32284149 -.1293144 .03569705 -.0387558 .07200651 -.1716223 -.0991755 .39830268 -.2277685 .06574573 -.0627185 .01940905 -.0454504 2.0416878 .18514198 -.1055212 .03577769 -.0485623 .20239561 -.4457992 -4.109673 .03908065 .52732620 -.2323657 .30897703 -.9690764 2.7519939 3.6805020 .02732878 .58926880 -.4041007 .39485922 .62510060 -3.270030 -2.102246 .00265779 .04283083 .66719688 -1.884600 1.2486084 2.5507227 .86850535 -.0010655 -.0142461 .52351442 1.3417293 -2.727998 -2.272800 -.5714372 .00032210 .00423885 .02141530 .34453623 1.9386491 1.0271748 .19801553 * p-functions, max 7 functions can be used. 10 7 589.77639 139.84860 44.794920 16.612069 6.5994980 2.7141323 .95279614 .35804401 .12498600 .04374510 .00293393 -.0007964 .00074632 -.0010334 .00194582 -.0037388 .00323560 .02293778 -.0061995 .00608487 -.0082977 .00995304 -.0201912 .08972159 .10200896 -.0285906 .02670982 -.0373785 .07645655 -.1555785 .17953539 .27850180 -.0793268 .08041079 -.1124823 .11813481 -.2623020 1.4798753 .43936620 -.1366825 .12030301 -.1663478 .47053356 -.7814880 -3.035690 .31824231 -.0770651 .11059197 -.1312383 -.6749759 2.3362096 2.5837958 .04761320 .29967959 -.5614517 1.2862180 -.6449575 -2.572716 -1.519641 -.0046048 .54772217 -.3963493 -1.045006 1.8487202 2.0838013 .87264654 .00260299 .29977172 .74669657 -.4043654 -2.039710 -1.340715 -.4274141 -.0006700 .03737279 .38289364 .92379800 1.1971413 .59502235 .15522853 * d-functions, max 4 functions can be used. 4 4 1.5510000 .62800000 .25400000 .08890000 .20266095 -.4301070 1.0668065 -1.117806 .54447101 -.6134587 -.9881785 1.9705270 .37843168 .96114253 -.1476311 -1.904159 .03637670 .19412996 .80660634 1.1696891 ************************************************************************ /Ar.ano.Pierloot.13s10p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 18 * s-functions, max 7 functions can be used. 13 7 118022.38 17683.541 4027.7657 1145.3977 377.16375 138.15969 54.989117 23.170667 7.3778602 2.9236876 .65040462 .23282451 .08148858 .00030792 -.0000877 .00002748 -.0000301 .00004463 -.0000705 .00023148 .00238809 -.0006763 .00021307 -.0002411 .00044706 -.0006391 .00082926 .01232842 -.0035524 .00111116 -.0011964 .00155769 -.0026289 .01189383 .04905183 -.0142200 .00450582 -.0051978 .01066123 -.0146880 .00680905 .15094545 -.0473569 .01486949 -.0156522 .01596869 -.0315283 .22004669 .33160199 -.1164035 .03790408 -.0457422 .11359992 -.1490016 -.1021092 .40793475 -.2112621 .06869121 -.0679919 .00269198 -.1086414 2.0595398 .18574590 -.0946230 .03727290 -.0618034 .35091411 -.2593502 -4.247026 .01260678 .53120504 -.2463814 .37831352 -1.684185 2.3913556 3.9634966 -.0015604 .58727852 -.4102454 .40250734 1.5566143 -3.052724 -2.344698 .00047482 .04420117 .66348374 -2.088790 .30536663 2.7552221 1.0246185 -.0003175 -.0135608 .53673906 1.6895937 -1.879559 -2.829078 -.7051540 .00009758 .00406437 .01933624 .09790609 1.6335757 1.4966125 .26847913 * p-functions, max 7 functions can be used. 10 7 663.06201 157.09281 50.231100 18.635345 7.4465372 3.0956982 1.1064633 .41560102 .14544900 .05090715 .00300047 -.0008500 .00107299 -.0019345 .00372647 -.0014118 .00385228 .02358427 -.0066400 .00878131 -.0110944 .02012616 -.0389467 .07898788 .10542454 -.0309167 .03908418 -.0755876 .15718057 -.0648787 .22958435 .28590850 -.0850804 .11748665 -.1386773 .26001325 -.6940104 1.2281027 .44253997 -.1458168 .17008459 -.4289638 .77264121 1.0623067 -2.847741 .30512211 -.0675804 .13851503 .49130234 -2.311629 -.3720344 2.7196058 .04222394 .32745596 -.9933854 1.0435765 2.3753532 -.5326905 -1.918167 -.0041210 .54750660 .05100334 -1.955515 -1.526528 1.2511044 1.4644498 .00179919 .28626511 .85463482 1.1960311 .38651164 -1.791227 -1.171478 -.0005501 .01046640 .00562153 .01665105 .27490919 1.4777872 .74016206 * d-functions, max 4 functions can be used. 4 4 1.8730000 .76300000 .31100000 .10885000 .21184041 -.4906129 1.3131083 -.8035270 .54179893 -.5809847 -1.577217 1.5997519 .37621504 1.0447677 .49362669 -1.824163 .02755209 .07636694 .45056925 1.3622537 ************************************************************************ /K.ano.Pierloot.17s12p4d.7s6p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 19 * s-functions, max 7 functions can be used. 17 7 491258.49 73596.260 16749.085 4743.0646 1546.5723 557.61034 216.63552 88.976603 37.706670 14.622749 6.7469665 3.0346252 .90298592 .37318822 .06155351 .02553669 .01021330 .00005842 -.0000207 .00000435 -.0000010 .00000164 -.0000089 .00000430 .00045381 -.0001607 .00003401 -.0000077 .00001315 -.0000665 .00003197 .00237837 -.0008429 .00017722 -.0000395 .00006615 -.0003696 .00017722 .00992078 -.0035360 .00075221 -.0001711 .00029351 -.0014165 .00067643 .03480238 -.0125704 .00265519 -.0005879 .00097189 -.0054610 .00255915 .10256352 -.0384843 .00837390 -.0019141 .00326796 -.0135848 .00603698 .23961148 -.0980150 .02156418 -.0047068 .00742939 -.0363913 .01429188 .38126993 -.1925852 .04665380 -.0107376 .01770685 -.0301153 .00152170 .29621852 -.2174858 .05565267 -.0112839 .01480930 -.0547416 .00062542 .06375196 .09256514 -.0247979 .00231784 .00460019 .06700469 -.0053092 .02601417 .58909472 -.2772208 .06582098 -.1198318 -.0352794 .09730501 .02795313 .47571709 -.3324677 .05481428 -.0749382 1.2011223 -.5834327 .00130668 .00807837 .50767943 -.0742596 .09938682 -3.350821 1.6806609 -.0001492 -.0511821 .70161851 -.3229976 .64446308 2.7927007 -2.004991 .00000326 -.0017437 .07043030 .09186196 -1.963240 -.4306454 3.2440435 -.0000022 .00060097 -.0596924 .93438734 .95293980 -.6423106 -4.588157 .00000059 -.0001504 .00948955 .06211051 .61563072 .70496631 2.5088258 * p-functions, max 6 functions can be used. 12 6 1189.7405 287.10831 100.91081 38.963165 15.620704 6.3813400 2.6350500 1.0954230 .45742400 .19160900 .06706320 .02347210 .00141380 -.0003330 .00006492 -.0001030 .00026569 -.0005749 .01038087 -.0024926 .00048585 -.0007411 .00250941 -.0023881 .04474237 -.0107684 .00209050 -.0033271 .00833263 -.0206907 .15406934 -.0390656 .00755029 -.0113904 .04065920 -.0398457 .35465661 -.0928555 .01777551 -.0282885 .06909479 -.2108919 .45431722 -.1340162 .02546473 -.0362870 .17159295 -.0313522 .19116706 .03118623 -.0049659 -.0020833 -.1983107 -.3792470 -.0186247 .40666025 -.0685490 .12037081 -.0311631 2.5726092 -.0279053 .49596210 -.0948197 .10952669 -1.389697 -3.699934 -.0146053 .20243950 -.0725824 .41463187 2.6727625 2.5051867 .00018929 .00793367 .20338465 -1.813054 -1.758628 -1.077092 -.0002814 .00119087 .87327808 1.2701316 .61694169 .34729877 * d-functions, max 4 functions can be used. 4 4 .09333000 .03733200 .01493280 .00597300 .50545552 -1.133969 .97707492 -.2792430 .57601816 .89460794 -1.962369 .77772879 .02038626 .42432475 1.8848701 -1.361812 -.0488848 -.1489224 -.3578483 1.5560545 ************************************************************************ /Ca.ano.Pierloot.17s12p4d.7s7p4d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 20 * s-functions, max 7 functions can be used. 17 7 542844.56 81324.557 18507.906 5241.1394 1708.9893 616.18926 239.42854 98.374581 41.714183 16.094079 7.4670486 3.3785876 1.0299133 .42260000 .06783130 .02752130 .01100704 .00005841 -.0000211 .00000685 -.0000015 .00000168 -.0000040 .00000445 .00045377 -.0001637 .00005340 -.0000117 .00001293 -.0000276 .00003190 .00237823 -.0008589 .00027903 -.0000607 .00006896 -.0001726 .00018813 .00991905 -.0036019 .00117888 -.0002590 .00028359 -.0005702 .00067503 .03479574 -.0127995 .00417698 -.0009072 .00104107 -.0027463 .00294084 .10249859 -.0391294 .01303884 -.0028805 .00311564 -.0057374 .00705759 .23924588 -.0993655 .03357530 -.0072985 .00852796 -.0244603 .02555592 .37922037 -.1936687 .07046608 -.0158860 .01668291 -.0237131 .03311773 .29253681 -.2151588 .08285525 -.0179913 .02303530 -.0914786 .08738845 .06468846 .09713469 -.0413350 .00742164 -.0174277 .16250618 -.1356168 .03281779 .56572226 -.3680599 .09616220 -.0875810 -.0727302 -.0621936 .03199147 .41996510 -.3885771 .09549962 -.1461187 .81888116 -.7006657 .00254060 .06391161 .59698724 -.1828193 .32722133 -2.338490 2.6028864 .00098313 .02369149 .64234271 -.4125599 .36853705 1.9343554 -2.675455 .00005600 .00332540 .03054920 .70539294 -2.343793 .21528538 2.6773522 -.0000300 -.0022266 -.0161582 .47715882 2.2431582 -1.863340 -3.596803 .00000915 .00073373 .00502950 -.0170617 -.1303073 1.6668265 2.0480948 * p-functions, max 7 functions can be used. 12 7 1402.4271 338.55939 119.98925 46.809936 18.976191 7.8418350 3.2763530 1.3782930 .58247500 .24694600 .08643110 .03025090 .00127432 -.0004240 .00010198 -.0001083 .00018813 -.0006640 .00079655 .00936449 -.0031609 .00076323 -.0008870 .00197915 -.0026594 .01326604 .04001879 -.0135403 .00326097 -.0034027 .00557656 -.0231819 .02171266 .13890894 -.0489424 .01187257 -.0138978 .03155397 -.0390091 .23517856 .32858814 -.1190773 .02887702 -.0295265 .04521323 -.2288365 .14837834 .44618186 -.1775917 .04384101 -.0560399 .15212192 -.0112304 .99663602 .21822676 -.0069946 -.0020052 .02197499 -.1605925 -.4923062 -3.292956 .01508472 .41010521 -.1153319 .07370106 .11878904 2.7671460 3.7332826 .00741586 .51830550 -.1724895 .35745642 -1.615911 -3.775465 -2.561610 -.0004502 .18538460 -.0890756 -.1320833 2.9002155 2.4060826 1.2335269 .00070335 .00656569 .69200083 -1.309926 -2.127457 -.9689041 -.4438129 -.0002064 .00061610 .45318416 1.3511846 .86987929 .31060477 .13446667 * d-functions, max 4 functions can be used. 4 4 .39250000 .15700000 .06280000 .02512000 .09888404 -.0644803 1.0290531 -1.225211 .35400289 -1.158453 -.5610936 1.9508367 .60583332 .93993886 -.6524638 -1.977800 .09979140 .24451693 .91827402 1.2888192 ************************************************************************ /Sc.ano.Pierloot.17s12p9d4f.8s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 21 * s-functions, max 8 functions can be used. 17 8 595831.95 89262.932 20314.549 5752.7587 1875.8249 676.36545 262.84903 108.03945 45.845762 17.599193 8.1758057 3.7073193 1.1510335 .46961842 .07344447 .02915210 .01166084 .00006009 -.0000177 .00000596 -.0000014 .00000132 -.0000029 .00000545 -.0000104 .00046681 -.0001379 .00004654 -.0000112 .00001017 -.0000213 .00004016 -.0001176 .00244673 -.0007234 .00024264 -.0000582 .00005386 -.0001208 .00022772 -.0003336 .01020489 -.0030384 .00102866 -.0002484 .00022354 -.0004573 .00086263 -.0029948 .03580846 -.0108266 .00363227 -.0008701 .00081113 -.0018631 .00351277 -.0033980 .10553000 -.0333875 .01141770 -.0027637 .00246473 -.0048775 .00920796 -.0394121 .24664376 -.0862346 .02931475 -.0070072 .00662115 -.0158310 .02987004 -.0060659 .39199778 -.1741551 .06252706 -.0152506 .01330687 -.0241746 .04584989 -.2999516 .30492951 -.2006806 .07257241 -.0171619 .01739689 -.0497363 .09408609 .27122714 .05687780 .11467916 -.0394926 .00822088 -.0128290 .06590135 -.1200352 -1.303348 -.0061768 .60089368 -.3639082 .09571914 -.0756278 .07906535 -.1856408 4.9638413 .00319007 .42199655 -.3426053 .08484905 -.1026203 .39184087 -.7633883 -5.956426 -.0006749 .02591456 .63475994 -.1918562 .25651880 -1.203707 3.1165666 3.9796675 .00057940 -.0103293 .61045513 -.3448764 .24177373 .59264127 -3.145740 -2.000574 -.0001087 .00114430 .03293504 .58912786 -1.202046 2.0088946 2.5183921 .73942302 .00008800 -.0009622 -.0154802 .47056527 .12875424 -3.620658 -2.672381 -.6044501 -.0000308 .00033204 .00537263 .10847722 1.1149353 2.0664074 1.1623959 .21880638 * p-functions, max 7 functions can be used. 12 7 3038.0112 720.01728 233.16928 88.303132 36.833425 16.242200 7.4130356 3.4354580 1.5037911 .64244973 .25790973 .10316389 .00039725 -.0001288 .00003301 -.0000931 .00008260 -.0004911 .00007799 .00343223 -.0011092 .00033649 -.0006367 .00160323 -.0012475 .01010821 .01834045 -.0060164 .00153670 -.0043703 .00374182 -.0238341 .00393294 .07014229 -.0233196 .00715795 -.0131686 .03503811 -.0252843 .24656844 .19215459 -.0668142 .01653799 -.0505143 .03180663 -.3145082 .01051960 .35486760 -.1277110 .04266272 -.0630014 .25111922 .05171262 1.9215496 .38334082 -.1512110 .02529727 -.1611919 -.1064395 -1.363824 -4.684684 .16352875 .04316084 .02411652 .16497334 .60325764 3.9229960 4.7762647 .01071303 .42102933 -.2222181 .13059627 -2.820633 -4.186003 -3.087080 -.0042175 .51075402 .00126022 1.1549316 3.7531820 2.6043175 1.5893542 -.0015597 .16496300 -.4673172 -2.473005 -2.423276 -1.154238 -.6726066 .00000405 .00301061 1.3027911 1.3027167 .81571032 .34349478 .20021871 * d-functions, max 7 functions can be used. 9 7 73.620567 21.791985 7.9345241 3.1906836 1.3459404 .56274452 .22800864 .08530168 .03412067 .00200783 -.0017291 .00227659 -.0028976 .00473914 -.0077558 .03611870 .01458485 -.0127442 .01679043 -.0201964 .03273365 -.0778706 .01187916 .05647112 -.0490419 .06533207 -.0847873 .13840741 -.2771753 1.5792228 .15137363 -.1351418 .18265483 -.2246072 .40546359 -1.088513 -2.428695 .26962446 -.2259392 .29148509 -.3535377 .41687579 2.3294485 2.0158972 .33593168 -.2450678 .15767510 .28529328 -1.834676 -2.100978 -1.226115 .33313266 .05014496 -.6594302 .96346237 1.9951690 1.2614998 .62132900 .19538596 .48794111 -.3984025 -1.666767 -1.346809 -.6160220 -.2827766 .07088863 .47001248 .90831428 1.0608077 .57659338 .22550509 .10123883 * f-functions, max 4 functions can be used. 4 4 1.4591756 .45236770 .14024120 .05609648 .07849586 -.2219224 .53297877 -1.016572 .31856947 -.5945608 .34487745 1.1565458 .53040941 -.1508360 -1.132176 -.9181883 .37189659 .79147054 .90042002 .49708337 ************************************************************************ /Ti.ano.Pierloot.17s12p9d4f.8s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 22 * s-functions, max 8 functions can be used. 17 8 654125.31 97995.933 22302.012 6315.5811 2059.3549 742.55919 288.60525 118.65832 50.372387 19.281107 9.0193318 4.1177245 1.3063361 .53009179 .08139871 .03171529 .01268612 .00005742 -.0000252 .00000623 -.0000015 .00000130 -.0000032 .00000555 -.0000106 .00044604 -.0001961 .00004864 -.0000114 .00001005 -.0000239 .00004148 -.0001170 .00233782 -.0010282 .00025359 -.0000591 .00005323 -.0001352 .00023031 -.0003516 .00974792 -.0043104 .00107504 -.0002519 .00022093 -.0005126 .00089804 -.0029517 .03418769 -.0152901 .00379738 -.0008839 .00080203 -.0020866 .00352862 -.0038068 .10057976 -.0465641 .01194052 -.0028046 .00243783 -.0054751 .00970280 -.0384175 .23408779 -.1170782 .03069666 -.0071352 .00655959 -.0177574 .02973082 -.0113056 .36715798 -.2233449 .06551934 -.0155078 .01319817 -.0272689 .05002747 -.2889276 .27715599 -.2382184 .07593220 -.0175351 .01725521 -.0557768 .08955719 .23387519 .07127681 .11262009 -.0440433 .00922554 -.0134085 .07582140 -.1042075 -1.217796 .06868144 .59842005 -.3829335 .09836177 -.0759529 .09286343 -.2640598 4.9303809 .05464611 .40763215 -.3393121 .08328293 -.0986579 .43319837 -.6482974 -6.067719 .00307361 .02962772 .64594533 -.1980669 .25398479 -1.367584 2.9716858 4.1092406 -.0000542 -.0055272 .60487430 -.3316394 .22252723 .75136484 -3.036232 -2.048407 .00004949 .00122381 .03217458 .59524717 -1.112944 1.8465290 2.5283684 .75804587 -.0000340 -.0009487 -.0148500 .44878795 .00462969 -3.419022 -2.764364 -.6296677 .00001159 .00033282 .00535552 .12478378 1.1721253 1.9619523 1.2356963 .23456692 * p-functions, max 7 functions can be used. 12 7 3401.4371 806.13331 261.10790 98.941565 41.310264 18.248338 8.3507394 3.8794969 1.7092186 .73240434 .29421660 .11768664 .00039109 -.0001273 .00003342 -.0000914 .00008475 -.0004947 .00001008 .00338300 -.0010983 .00034001 -.0006353 .00152344 -.0009795 .01032020 .01812977 -.0059738 .00156300 -.0043118 .00391241 -.0238391 -.0009458 .06962152 -.0232772 .00728305 -.0132535 .03330986 -.0196103 .25098083 .19178613 -.0671155 .01703792 -.0502034 .03522799 -.3181481 -.0634580 .35608170 -.1294501 .04389292 -.0653418 .23660902 .10595301 2.1019982 .38457824 -.1522449 .02656063 -.1589257 -.0589129 -1.488876 -4.875526 .16242705 .04924894 .02196761 .15937620 .53205946 4.0939795 4.8928697 .00834756 .42750814 -.2244824 .15074736 -2.768511 -4.360088 -3.143825 -.0066813 .50494395 -.0041494 1.1214979 3.7446046 2.7219883 1.6166683 -.0023762 .16150162 -.4459220 -2.459261 -2.433590 -1.213043 -.6858852 -.0000032 .00303373 1.2912918 1.3085058 .82206011 .36248858 .20443457 * d-functions, max 7 functions can be used. 9 7 89.711389 26.626943 9.7884274 3.9700599 1.6927416 .71668337 .29399877 .11087448 .04434979 .00197112 -.0016904 .00249422 -.0031666 .00519756 -.0081067 .03369155 .01476713 -.0128061 .01888873 -.0227615 .03879584 -.0809466 .02413189 .05842935 -.0508483 .07638043 -.1012060 .17367478 -.3413934 1.5635260 .15874066 -.1414324 .21391711 -.2611233 .46224274 -.9235771 -2.547170 .28433796 -.2335643 .30937393 -.3169463 .15846734 2.3188445 2.2300099 .34805899 -.2234439 .08132789 .45486816 -1.620950 -2.302695 -1.402618 .31971181 .10623586 -.7249488 .70447981 2.0104399 1.4742448 .71800094 .17366214 .51835921 -.2047544 -1.574464 -1.468251 -.7437031 -.3249798 .04333103 .41970191 .82546208 1.0973310 .65867253 .27639478 .11554086 * f-functions, max 4 functions can be used. 4 4 2.2004696 .64937640 .19163620 .07665450 .13025610 -.2735430 .56898897 -.9472512 .43210697 -.5634091 .17880600 1.1051590 .54434570 .09430229 -1.052524 -.9471733 .22364132 .72061022 .96085150 .55680947 ************************************************************************ /V.ano.Pierloot.17s12p9d4f.8s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 23 * s-functions, max 8 functions can be used. 17 8 713920.52 106953.92 24340.670 6892.8997 2247.6124 810.45912 315.02740 129.55408 55.016385 20.974146 9.8721089 4.5345423 1.4656524 .59143123 .08901414 .03411330 .01364532 .00005672 -.0000272 .00000636 -.0000015 .00000130 -.0000034 .00000567 -.0000108 .00044061 -.0002116 .00004972 -.0000115 .00001000 -.0000249 .00004269 -.0001165 .00230942 -.0011096 .00025923 -.0000597 .00005303 -.0001410 .00023469 -.0003604 .00962835 -.0046507 .00109903 -.0002544 .00021990 -.0005352 .00092730 -.0029238 .03376374 -.0164838 .00388256 -.0008938 .00079930 -.0021757 .00358496 -.0040067 .09927114 -.0501116 .01221463 -.0028334 .00242734 -.0057224 .01007586 -.0378847 .23069894 -.1254224 .03142506 -.0072286 .00654877 -.0185330 .03009221 -.0138979 .35996037 -.2368902 .06713939 -.0156849 .01315692 -.0286028 .05277850 -.2831410 .26870735 -.2478720 .07753127 -.0177695 .01722657 -.0580234 .08852512 .21456382 .07549003 .11826298 -.0486455 .01038874 -.0143729 .08147336 -.1008454 -1.173543 .08773647 .60018754 -.3968025 .10049717 -.0763420 .09989962 -.3103184 4.9364855 .06605930 .39609544 -.3303019 .08071716 -.0956309 .44392812 -.5817300 -6.184071 .00382056 .02855073 .65683936 -.2026347 .25414590 -1.417913 2.8892583 4.2141794 -.0001568 -.0050927 .59860019 -.3193896 .20644050 .80328241 -2.958068 -2.072984 .00006672 .00107613 .03097907 .60245710 -1.063188 1.7647544 2.4764624 .75978385 -.0000476 -.0008340 -.0142959 .43163694 -.0537029 -3.318535 -2.744180 -.6375450 .00001660 .00029657 .00528213 .13432835 1.1963807 1.9156529 1.2455669 .24244357 * p-functions, max 7 functions can be used. 12 7 3780.9829 896.06643 290.28429 110.05292 45.987590 20.345649 9.3315700 4.3432708 1.9229696 .82556867 .33173511 .13269404 .00038591 -.0001273 .00003422 -.0000938 .00009984 -.0004675 .00003632 .00334171 -.0011003 .00034661 -.0006780 .00149551 -.0009124 -.0101188 .01795298 -.0059980 .00160711 -.0044331 .00462904 -.0227248 .00209294 .06918508 -.0234754 .00746840 -.0142962 .03274662 -.0180115 -.2453127 .19146385 -.0680213 .01772168 -.0518094 .04589829 -.3039583 .07872976 .35695651 -.1321325 .04537820 -.0735824 .22576023 .08804627 -2.158810 .38498220 -.1540845 .02824839 -.1581137 .00689397 -1.469044 4.9661865 .16126901 .05457673 .01939743 .15083726 .36332440 4.1319453 -4.995410 .00763191 .43278764 -.2283653 .23107115 -2.586645 -4.510374 3.2230391 -.0071034 .49985960 -.0116172 .99543154 3.6790931 2.8906492 -1.658349 -.0025289 .15850743 -.4176743 -2.383308 -2.469185 -1.315001 .70444402 .00000066 .00303620 1.2757515 1.2966858 .85110774 .39628535 -.2101584 * d-functions, max 7 functions can be used. 9 7 104.13047 30.955794 11.442291 4.6671570 2.0003343 .85081394 .34977184 .13171490 .05268596 .00198420 -.0019024 .00259915 -.0034487 .00503879 -.0092900 .03177364 .01511683 -.0146143 .01982710 -.0256635 .04027136 -.0729966 .03753081 .06061251 -.0591720 .08294547 -.1142471 .17666179 -.3905631 1.5468874 .16496622 -.1651004 .23061120 -.3088938 .50954685 -.7946581 -2.596820 .29337236 -.2655149 .31649683 -.2747822 -.0858832 2.2614465 2.3457193 .35196841 -.2056399 -.0348492 .64432757 -1.359017 -2.394363 -1.520086 .31083928 .20037919 -.7191938 .38007456 1.9697492 1.6146968 .79457277 .16150598 .52257676 -.0332512 -1.395400 -1.591190 -.8478436 -.3638815 .03311545 .34104874 .77629662 1.0806998 .76016725 .32264858 .13011619 * f-functions, max 4 functions can be used. 4 4 3.0569420 .91846949 .27595754 .11038302 .15644094 -.3058150 .58242804 -.9360445 .48371363 -.5288468 .09510262 1.1345601 .51393535 .21367999 -1.015280 -1.005152 .17587866 .67064777 .98860726 .59287044 ************************************************************************ /Cr.ano.Pierloot.17s12p9d4f.8s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 24 * s-functions, max 8 functions can be used. 17 8 775533.34 116184.56 26441.430 7487.8158 2441.6119 880.43284 342.25973 140.78744 59.806218 22.700582 10.739154 4.9585795 1.6294536 .65405592 .09646006 .03641221 .01456488 .00005723 -.0000268 .00000649 -.0000015 .00000129 -.0000034 .00000585 -.0000109 .00044449 -.0002083 .00005073 -.0000115 .00000998 -.0000250 .00004385 -.0001164 .00232981 -.0010919 .00026447 -.0000600 .00005294 -.0001414 .00024094 -.0003690 .00971308 -.0045778 .00112143 -.0002552 .00021939 -.0005373 .00095466 -.0029083 .03406236 -.0162279 .00396186 -.0008974 .00079828 -.0021806 .00367434 -.0042056 .10014559 -.0493929 .01246948 -.0028427 .00242235 -.0057531 .01040231 -.0374765 .23271131 -.1238198 .03209834 -.0072668 .00654919 -.0185794 .03081307 -.0164395 .36276984 -.2347986 .06861654 -.0157481 .01313854 -.0288543 .05485036 -.2781159 .27054473 -.2455006 .07887123 -.0178275 .01719501 -.0578217 .08964880 .19610292 .07471932 .12799885 -.0538008 .01154884 -.0154198 .08386149 -.1048142 -1.122226 .08106241 .60533551 -.4097692 .10192365 -.0768423 .10309780 -.3387043 4.9226437 .06009843 .38641407 -.3194502 .07706611 -.0925176 .43550265 -.5453163 -6.276371 .00331771 .02756042 .66622518 -.2044371 .25411779 -1.397191 2.8520295 4.2971393 -.0000196 -.0046129 .59249526 -.3075083 .19302952 .78468653 -2.907177 -2.083014 .00003765 .00094938 .02994887 .60366374 -1.020574 1.7460469 2.3931362 .75113126 -.0000252 -.0007360 -.0138806 .41816748 -.1082536 -3.287182 -2.656565 -.6335082 .00000876 .00026482 .00523081 .14607905 1.2184815 1.8997985 1.2134293 .24437052 * p-functions, max 7 functions can be used. 12 7 4177.2023 989.94948 320.74221 121.65403 50.872520 22.537366 10.357026 4.8275858 2.1455533 .92228644 .37058761 .14823504 .00038100 -.0001297 .00003484 -.0000970 .00011141 -.0004430 .00001024 .00330212 -.0011218 .00035200 -.0007245 .00147994 -.0009053 -.0097948 .01777846 -.0061254 .00164176 -.0045964 .00520479 -.0216137 .00056844 .06872086 -.0240602 .00762468 -.0154156 .03248028 -.0179021 -.2377482 .19091429 -.0699601 .01827867 -.0539071 .05443411 -.2892254 .05293088 .35707209 -.1366054 .04667827 -.0820875 .21942799 .06517397 -2.128588 .38424958 -.1577220 .02947586 -.1595439 .05906163 -1.433649 4.9663181 .16037947 .05866287 .01720878 .14798968 .21093181 4.1415561 -5.034970 .00962932 .43680727 -.2320701 .30952036 -2.408338 -4.626225 3.2662386 -.0044510 .49530738 -.0153949 .86579980 3.6092030 3.0349969 -1.681152 -.0017155 .15640212 -.3975812 -2.299740 -2.504436 -1.406434 .71453634 .00002215 .00304421 1.2643425 1.2781256 .88151159 .42731762 -.2133394 * d-functions, max 7 functions can be used. 9 7 118.40027 35.240466 13.077625 5.3576501 2.3039322 .98204661 .40349596 .15139348 .06055739 .00200909 -.0021488 .00263953 -.0036623 .00503108 -.0098962 .02987363 .01548956 -.0166653 .02030214 -.0279762 .04154259 -.0676114 .05374679 .06272358 -.0686324 .08671443 -.1254521 .18470900 -.4284681 1.5239073 .17048745 -.1909144 .24074398 -.3474169 .53801410 -.6801969 -2.623448 .30033187 -.2964179 .30678544 -.2198959 -.2866088 2.1863825 2.4233109 .35422867 -.1768480 -.1298175 .76764702 -1.102571 -2.440771 -1.602625 .30423138 .28242088 -.6961601 .11277266 1.8722386 1.7220773 .85081120 .15195942 .51799310 .12251145 -1.218570 -1.658360 -.9444091 -.3948694 .02523259 .26126513 .72556154 1.0560421 .84428121 .37199987 .14291450 * f-functions, max 4 functions can be used. 4 4 4.1272363 1.2495307 .37829840 .15131940 .15668999 -.3026612 .57121527 -.9487507 .50412697 -.5292383 .09450484 1.1358897 .50338434 .25937043 -1.017561 -1.006462 .15839720 .64970002 1.0064037 .59376926 ************************************************************************ /Mn.ano.Pierloot.17s12p9d4f.8s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 25 * s-functions, max 8 functions can be used. 17 8 838614.74 125635.08 28592.191 8096.8795 2640.2229 952.07110 370.14299 152.29321 64.713882 24.442217 11.611208 5.3854597 1.7961999 .71706245 .10334880 .03849073 .01539629 .00005792 -.0000261 .00000659 -.0000015 .00000134 -.0000034 .00000593 -.0000108 .00044987 -.0002031 .00005146 -.0000116 .00001032 -.0000252 .00004506 -.0001151 .00235803 -.0010649 .00026833 -.0000606 .00005490 -.0001425 .00024427 -.0003683 .00983037 -.0044663 .00113777 -.0002575 .00022679 -.0005407 .00098386 -.0028695 .03447444 -.0158356 .00402010 -.0009070 .00082862 -.0021984 .00371406 -.0042312 .10134751 -.0482729 .01265605 -.0028690 .00250233 -.0057869 .01077567 -.0369388 .23545702 -.1212645 .03259176 -.0073538 .00681269 -.0187565 .03098888 -.0170740 .36667722 -.2311991 .06968177 -.0158888 .01354490 -.0289897 .05761603 -.2734836 .27316873 -.2417084 .07964015 -.0179931 .01792203 -.0582490 .08734639 .18927713 .07310645 .13941442 -.0594801 .01305598 -.0177118 .08864045 -.0999732 -1.111359 .07171323 .61168014 -.4211787 .10367563 -.0789809 .10155722 -.3847827 4.9525096 .05263890 .37654442 -.3065799 .07410552 -.0950542 .43883669 -.4774843 -6.388653 .00246757 .02489214 .67855473 -.2092218 .27209632 -1.417329 2.7744038 4.3886279 -.0000728 -.0053970 .58378855 -.2974562 .17679116 .82745647 -2.831395 -2.099546 .00000003 .00077651 .02759718 .62010685 -1.079272 1.6423598 2.3278050 .75095493 .00000162 -.0006156 -.0130718 .41369673 .03479416 -3.216088 -2.630580 -.6424282 -.0000009 .00022408 .00493712 .13010689 1.1377189 1.9188567 1.2312329 .25347229 * p-functions, max 7 functions can be used. 12 7 4590.5190 1087.8824 352.51409 133.75729 55.970423 24.826081 11.428327 5.3330131 2.3770430 1.0224283 .41080326 .16432131 .00037715 -.0001312 .00003594 -.0001003 .00013157 -.0004133 .00010659 .00327126 -.0011362 .00036074 -.0007665 .00141906 -.0008296 -.0100298 .01764583 -.0062135 .00169903 -.0047631 .00621908 -.0201063 .00566809 .06839273 -.0244880 .00784964 -.0164379 .03109933 -.0163346 -.2422936 .19064458 -.0714333 .01909734 -.0561230 .06947198 -.2687080 .13765595 .35750456 -.1401369 .04828872 -.0895208 .19777364 .06059303 -2.312372 .38377277 -.1602620 .03145694 -.1614658 .15453320 -1.440998 5.1580676 .15936984 .06295882 .01393116 .14706821 -.0219268 4.1889303 -5.162554 .01062404 .44137971 -.2368504 .38434122 -2.141327 -4.785934 3.3330433 -.0029925 .49132116 -.0234955 .73445012 3.4759128 3.2342731 -1.714743 -.0012649 .15294265 -.3646189 -2.214795 -2.509619 -1.539525 .73195483 .00003735 .00303576 1.2456514 1.2646849 .90355150 .47417261 -.2192820 * d-functions, max 7 functions can be used. 9 7 133.76344 39.855580 14.842291 6.1043204 2.6334654 1.1254205 .46283239 .17348366 .06939346 .00201130 -.0017084 .00267915 -.0035097 .00500764 -.0097868 .03112036 .01567022 -.0134874 .02069035 -.0278988 .04252775 -.0579875 .02518943 .06409818 -.0553063 .08933007 -.1215144 .18629101 -.4156381 1.5769096 .17410773 -.1555791 .24607470 -.3538281 .58827463 -.6926128 -2.663211 .30417346 -.2482858 .32935168 -.2406358 -.3641435 2.2153221 2.4399569 .35270248 -.1819295 -.0894931 .70354360 -1.062520 -2.502079 -1.610709 .29737317 .20530572 -.6007609 .30735513 1.8403118 1.7855844 .85610532 .14783720 .42426317 -.2257052 -1.334576 -1.561110 -.9786969 -.3966510 .03441840 .46409351 .83600384 .98704959 .72785840 .37709614 .14207307 * f-functions, max 4 functions can be used. 4 4 4.9335243 1.5161802 .46595541 .18638216 .15254933 -.3174537 .58952224 -.9433029 .50262587 -.5348640 .05061644 1.1578305 .49770206 .28395092 -.9881180 -1.049562 .16669833 .62401464 1.0064282 .62350044 ************************************************************************ /Fe.ano.Pierloot.17s12p9d4f.8s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 26 * s-functions, max 8 functions can be used. 17 8 906706.97 135836.13 30913.755 8754.3148 2854.6062 1029.3965 400.23829 164.71075 70.017515 26.393494 12.575027 5.8503106 1.9762852 .78703843 .11246274 .04124385 .01649754 .00006099 -.0000182 .00000662 -.0000015 .00000133 -.0000037 .00000581 -.0000107 .00047373 -.0001416 .00005171 -.0000117 .00001023 -.0000276 .00004469 -.0001134 .00248319 -.0007423 .00026962 -.0000608 .00005435 -.0001559 .00023801 -.0003632 .01035568 -.0031218 .00114327 -.0002582 .00022488 -.0005929 .00098183 -.0028266 .03634182 -.0111196 .00404029 -.0009103 .00082019 -.0024061 .00359647 -.0041777 .10707468 -.0344255 .01272507 -.0028777 .00248390 -.0063544 .01084965 -.0363731 .24999725 -.0891117 .03279986 -.0073922 .00674713 -.0205418 .02972880 -.0169624 .39477472 -.1812635 .07020152 -.0159565 .01348615 -.0319673 .05931574 -.2693360 .30300892 -.2037637 .08013125 -.0181041 .01767758 -.0636028 .07960669 .18774572 .05322214 .15452989 -.0631099 .01400365 -.0179652 .09843930 -.0789504 -1.126982 -.0119123 .62043525 -.4289273 .10476136 -.0799526 .11734868 -.4358656 5.0123784 .00136286 .37378090 -.2968508 .07156953 -.0895930 .47061122 -.3923360 -6.508812 -.0009400 .02177677 .68529300 -.2104275 .26304511 -1.566415 2.6530652 4.4886402 .00065732 -.0071245 .57917981 -.2896252 .17698708 .97365353 -2.748779 -2.130526 -.0001031 .00059638 .02712350 .61528615 -1.045931 1.4971281 2.3527093 .75785163 .00008302 -.0005006 -.0126665 .41019784 -.0173368 -3.036034 -2.733425 -.6539896 -.0000308 .00018404 .00489881 .13874197 1.1596331 1.8304778 1.3114394 .26312569 * p-functions, max 7 functions can be used. 12 7 5020.9705 1189.8748 385.60324 146.36388 61.281634 27.211761 12.545738 5.8603744 2.6194188 1.1281237 .45272171 .18108869 .00037505 -.0001294 .00003795 -.0001047 .00014877 -.0003838 .00025247 .00325518 -.0011222 .00037647 -.0008197 .00132294 -.0008017 -.0104641 .01759003 -.0061476 .00180021 -.0049861 .00708291 -.0186064 .01213653 .06834385 -.0243092 .00822264 -.0177038 .02889995 -.0158664 -.2499886 .19110177 -.0711956 .02043133 -.0589520 .08267285 -.2484843 .24581957 .35918008 -.1403589 .05067734 -.0983871 .16999134 .05202681 -2.534184 .38460706 -.1592460 .03490195 -.1658127 .25532598 -1.435755 5.3848965 .15778189 .06847733 .00923192 .14694801 -.2566890 4.2156992 -5.319126 .00773995 .44534958 -.2452254 .48415513 -1.862152 -4.921826 3.4247914 -.0058336 .48752147 -.0372251 .55456161 3.3367576 3.4168476 -1.765429 -.0021476 .15002478 -.3128037 -2.093508 -2.530975 -1.668536 .75778184 .00002606 .00301701 1.2156204 1.2469635 .93970914 .52244867 -.2283704 * d-functions, max 7 functions can be used. 9 7 145.81692 43.474022 16.210833 6.6818934 2.8800526 1.2247972 .49861638 .18429552 .07371821 .00211406 -.0021303 .00283356 -.0037779 .00490158 -.0103610 .03141906 .01651630 -.0167563 .02208498 -.0308955 .04361849 -.0453982 .00810963 .06766020 -.0693966 .09535278 -.1320189 .18381686 -.4282152 1.5977322 .18172248 -.1923218 .26462165 -.4028332 .64494633 -.5841853 -2.671009 .31012418 -.2984978 .31341311 -.1516339 -.6816616 2.0890827 2.4391911 .35083535 -.1576863 -.2345138 .87652200 -.5954262 -2.497311 -1.621484 .29129592 .30807574 -.6116586 -.1438564 1.5741114 1.9091635 .88092516 .14624385 .48638278 .10431111 -1.011072 -1.611350 -1.150589 -.4267998 .02970120 .28072431 .71315798 .97799449 .86755691 .48594439 .16074965 * f-functions, max 4 functions can be used. 4 4 5.6161892 1.7414540 .53998574 .21599430 .15428661 -.3476290 .63814024 -.9062497 .50949360 -.5370519 -.0690245 1.1659517 .49265380 .35959901 -.8878813 -1.126566 .15886920 .55752474 .99551807 .70394437 ************************************************************************ /Co.ano.Pierloot.17s12p9d4f.7s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 27 * s-functions, max 7 functions can be used. 17 7 976441.49 146283.40 33291.377 9427.6297 3074.1706 1108.5937 431.06577 177.43445 75.453925 28.370691 13.549276 6.3200524 2.1596575 .85749674 .12099791 .04376480 .01750592 .00005381 -.0000258 .00002355 -.0000015 .00000131 -.0000040 .00000590 .00041796 -.0002007 .00018328 -.0000117 .00001009 -.0000299 .00004623 .00219070 -.0010532 .00095971 -.0000610 .00005350 -.0001681 .00024009 .00912998 -.0043989 .00403401 -.0002591 .00022175 -.0006455 .00102430 .03199716 -.0155356 .01428443 -.0009138 .00080717 -.0025878 .00359583 .09387234 -.0464395 .04380641 -.0028874 .00245194 -.0069482 .01145955 .21694270 -.1126539 .11032044 -.0074261 .00664178 -.0220347 .02932339 .33242720 -.1949107 .21464037 -.0160104 .01334947 -.0353811 .06443413 .23894252 -.1780806 .22586868 -.0181400 .01729786 -.0670317 .07229344 .08908404 .05701117 -.1495609 .01497317 -.0181683 .10325761 -.0535772 .12006167 .16590660 -.7344540 .10556287 -.0805587 .14868502 -.5441213 .07549996 .07543827 -.4521736 .06827727 -.0833908 .46862859 -.2214690 .07527980 .46035259 .51183101 -.2100623 .25352241 -1.663163 2.4714138 .05698730 .36409753 .43986537 -.2819779 .17502379 1.0787179 -2.633560 .00271598 .01726529 .01963956 .61057652 -1.016548 1.3820553 2.3452964 -.0012824 -.0083093 -.0089062 .41374973 -.0565450 -2.887437 -2.791106 .00050538 .00320279 .00357443 .13817803 1.1766340 1.7572195 1.3663373 * p-functions, max 7 functions can be used. 12 7 5468.5843 1295.9327 420.01172 159.47474 66.806703 29.694821 13.709114 6.4089207 2.8708015 1.2372753 .49602526 .19841011 .00037219 -.0001311 .00003900 -.0001080 .00016211 -.0003762 .00005552 .00323240 -.0011382 .00038549 -.0008525 .00128047 -.0013266 -.0095953 .01749318 -.0062429 .00185418 -.0051537 .00776599 -.0184704 .00120803 .06811422 -.0247496 .00845208 -.0184919 .02791889 -.0287547 -.2305428 .19095622 -.0726626 .02118967 -.0611624 .09257079 -.2430913 .09062323 .35951596 -.1437020 .05232976 -.1039380 .15603308 -.0668019 -2.223163 .38386233 -.1615375 .03656127 -.1721314 .32490944 -1.126777 5.1685325 .15685101 .07220997 .00664268 .15348643 -.4467231 3.9083218 -5.379806 .00908275 .44858684 -.2526418 .54886877 -1.621470 -4.811421 3.6316436 -.0040502 .48404945 -.0380395 .42831139 3.2008793 3.4556959 -1.936777 -.0016069 .14768866 -.2893525 -2.003259 -2.525402 -1.732879 .84822402 .00004451 .00298173 1.2009135 1.2272487 .95815594 .55111994 -.2579109 * d-functions, max 7 functions can be used. 9 7 159.62855 47.623507 17.788425 7.3487739 3.1679947 1.3441004 .54402906 .19934594 .07973837 .00217672 -.0022864 .00285240 -.0038624 .00521521 -.0107919 .02752891 .01707973 -.0180760 .02245120 -.0325102 .04576101 -.0405380 .02901964 .07019299 -.0752559 .09675494 -.1367365 .20238372 -.4623474 1.5634733 .18711842 -.2071923 .26948111 -.4289131 .67023442 -.4533155 -2.665353 .31432834 -.3087929 .30382671 -.0983202 -.8628951 1.9415486 2.4698722 .35012068 -.1291789 -.2813258 .91019361 -.3253472 -2.449486 -1.667128 .28731309 .33730026 -.5760459 -.2726376 1.3834342 1.9670240 .92178060 .14161664 .46917057 .14495827 -.9014079 -1.558825 -1.252346 -.4577557 .02708533 .26218358 .69803189 .93836681 .87962453 .55119810 .17658971 * f-functions, max 4 functions can be used. 4 4 6.3680078 1.9927409 .62358848 .24943539 .16078666 -.3677443 .66446681 -.8849029 .51879214 -.5240603 -.1385800 1.1754245 .48145191 .39894847 -.8287752 -1.173169 .15247452 .52682076 .98373449 .74711345 ************************************************************************ /Ni.ano.Pierloot.17s12p9d4f.7s7p7d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 28 * s-functions, max 7 functions can be used. 17 7 1048516.6 157081.28 35748.786 10123.539 3301.1035 1190.4502 462.93093 190.58943 81.077631 30.412305 14.550885 6.8013480 2.3483220 .92972800 .12949200 .04623100 .01849240 .00005723 -.0000286 .00000687 -.0000015 .00000130 -.0000042 .00000564 .00044450 -.0002227 .00005366 -.0000117 .00001005 -.0000314 .00004424 .00233003 -.0011674 .00027985 -.0000608 .00005331 -.0001764 .00022896 .00971168 -.0048956 .00118651 -.0002582 .00022091 -.0006764 .00098112 .03405384 -.0173419 .00419502 -.0009117 .00080454 -.0027169 .00342439 .10002090 -.0527828 .01321519 -.0028790 .00244328 -.0072788 .01099010 .23187433 -.1319391 .03410978 -.0074207 .00662581 -.0231624 .02785542 .35809132 -.2488170 .07299970 -.0159828 .01330916 -.0370506 .06205515 .26236997 -.2532070 .08282685 -.0181312 .01722040 -.0704681 .06757342 .08019811 .15740327 -.0731550 .01601082 -.0189501 .11174096 -.0474095 .09457882 .61782909 -.4496318 .10611790 -.0807437 .15456563 -.5260568 .06241829 .35065304 -.2783705 .06555158 -.0803249 .49361733 -.2286149 .00290144 .02240032 .69847981 -.2113994 .25143465 -1.764292 2.4187998 -.0000877 -.0043346 .56855062 -.2744516 .16868945 1.1807328 -2.579270 -.0000026 .00056568 .02541647 .61294937 -.9980215 1.2696664 2.3503803 .00000339 -.0004455 -.0119240 .40818300 -.0735924 -2.750835 -2.852914 -.0000016 .00016680 .00471185 .14082512 1.1817831 1.6940715 1.4200416 * p-functions, max 7 functions can be used. 12 7 5933.6255 1406.1190 455.75999 173.09765 72.548921 32.276770 14.919255 6.9792340 3.1317910 1.3504010 .54082600 .21633040 .00037167 -.0001271 .00004117 -.0001103 .00016602 -.0003455 .00033117 .00322970 -.0011043 .00040229 -.0008782 .00124307 -.0008761 -.0104252 .01750398 -.0060673 .00196202 -.0052740 .00796042 -.0167969 .01615829 .06829583 -.0241282 .00884889 -.0191513 .02717787 -.0179767 -.2508213 .19196068 -.0711290 .02260243 -.0628982 .09628406 -.2235791 .32245532 .36201606 -.1413257 .05482285 -.1086107 .14716653 .01223864 -2.698900 .38552196 -.1577277 .04016450 -.1753834 .36474513 -1.348991 5.5828536 .15481577 .07805793 .00136871 .16190470 -.5557083 4.1583791 -5.507289 .00355468 .45148357 -.2615875 .59037543 -1.475947 -5.033280 3.5667952 -.0096561 .48077266 -.0498997 .33070585 3.1206478 3.6247701 -1.847691 -.0033089 .14560009 -.2392003 -1.934957 -2.533518 -1.832968 .79855722 .00001201 .00296830 1.1705384 1.2270821 .97914508 .58761391 -.2424708 * d-functions, max 7 functions can be used. 9 7 174.16516 51.992632 19.451700 8.0521040 3.4719070 1.4703570 .59233100 .21544200 .08617680 .00222769 -.0024823 .00283240 -.0039510 .00544550 -.0112575 .03036908 .01755001 -.0196861 .02243367 -.0334489 .04499177 -.0340543 .00747112 .07234672 -.0824084 .09677841 -.1401699 .20940120 -.4666953 1.5911537 .19160536 -.2257871 .27164942 -.4517401 .68265537 -.4013782 -2.685803 .31760951 -.3257838 .28294319 -.0456656 -.9820530 1.8672693 2.4782341 .34861133 -.1015284 -.3314484 .92852625 -.1286249 -2.418885 -1.671718 .28322993 .37922782 -.5335524 -.3888575 1.2386437 1.9995604 .92870370 .14007639 .45423706 .20897341 -.7919071 -1.525443 -1.322706 -.4680421 .02618769 .21751231 .67641046 .90881491 .89905364 .60135268 .18388591 * f-functions, max 4 functions can be used. 4 4 7.1638223 2.2546869 .70962297 .28384919 .16263193 -.3750230 .67735408 -.8762577 .52134208 -.5212318 -.1704553 1.1802802 .47728424 .41628119 -.8005502 -1.195024 .15086338 .51250484 .97636731 .76848514 ************************************************************************ /Cu.ano.Pierloot.17s12p9d4f.8s8p8d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 29 * s-functions, max 8 functions can be used. 17 8 1123002.3 168240.34 38288.399 10842.728 3535.6292 1275.0472 495.86540 204.18880 86.894504 32.522758 15.581754 7.2947696 2.5424472 1.0038419 .13797997 .04865692 .01946277 .00006145 -.0000185 .00000705 -.0000014 .00000136 -.0000055 .00000572 -.0000113 .00047732 -.0001438 .00005511 -.0000112 .00001051 -.0000423 .00004737 -.0001102 .00250209 -.0007536 .00028739 -.0000582 .00005554 -.0002286 .00022648 -.0004263 .01043364 -.0031709 .00121845 -.0002471 .00023143 -.0009259 .00108032 -.0026381 .03661524 -.0112912 .00430811 -.0008721 .00083690 -.0034670 .00326397 -.0055547 .10784993 -.0350066 .01357098 -.0027559 .00256607 -.0102186 .01264290 -.0332069 .25159030 -.0906337 .03502560 -.0071018 .00687721 -.0287220 .02451422 -.0321826 .39576143 -.1846425 .07489909 -.0153147 .01406429 -.0555602 .07857854 -.2369835 .30130490 -.2044648 .08456814 -.0172840 .01758367 -.0780540 .03677268 .07449374 .05143264 .17558774 -.0783832 .01605306 -.0193065 .09701011 .06446571 -.6961453 -.0129796 .62576702 -.4609703 .10234308 -.0887630 .37894124 -.9377494 4.4140140 .00145565 .34722206 -.2688938 .05912520 -.0745083 .35788394 .49587775 -6.368055 -.0013175 .02453754 .70398153 -.1989938 .25437536 -2.077361 1.5690198 4.7696172 .00040266 -.0017125 .56298608 -.2603487 .17091768 1.5939304 -2.066876 -2.358111 -.0001088 .00059860 .02539416 .56784084 -.9705538 .81169065 2.4353149 .94306720 .00008330 -.0004381 -.0119274 .39319447 -.1766147 -2.143972 -3.211071 -.8936463 -.0000319 .00016680 .00479230 .20573843 1.2161504 1.3708760 1.6634118 .39273807 * p-functions, max 8 functions can be used. 12 8 6416.1275 1520.4419 492.85084 187.23370 78.508757 34.957823 16.176254 7.5713696 3.4024548 1.4675537 .58714218 .23485687 .00036896 -.0001303 .00004471 -.0001138 .00018237 -.0003253 .00000244 -.0033975 .00320768 -.0011324 .00043029 -.0008935 .00109709 -.0018129 .00898063 .01591938 .01740606 -.0062271 .00213568 -.0054308 .00864253 -.0164683 -.0001387 -.1793450 .06803207 -.0248097 .00948720 -.0195233 .02380024 -.0404782 .22243205 .38592444 .19160374 -.0732388 .02479139 -.0649420 .10676942 -.2194544 -.0479322 -2.970219 .36171945 -.1457569 .05867270 -.1103345 .11140162 -.1883142 2.1360590 5.5546341 .38405261 -.1611817 .04636856 -.1918464 .48954141 -.8237394 -5.147025 -5.600534 .15431239 .08061974 -.0051332 .17279588 -.8302879 3.5999843 5.5332930 3.9047931 .00679142 .45375578 -.2840438 .67982709 -1.133618 -4.743634 -3.892816 -2.146949 -.0059293 .47788917 -.0537613 .14689112 2.9148849 3.5875884 2.1643078 1.0271312 -.0021851 .14400215 -.1768955 -1.799559 -2.515156 -1.889461 -.9821209 -.4281946 .00003863 .00295708 1.1292763 1.2118112 1.0038559 .62162297 .30498691 .12934403 * d-functions, max 8 functions can be used. 9 8 189.35533 56.559847 21.192061 8.7882397 3.7900670 1.6026653 .64303656 .23235539 .09294216 .00227330 -.0027776 .00324621 -.0042131 .00683953 -.0124083 .02723530 -.1267182 .01797865 -.0221496 .02670598 -.0375962 .04685376 -.0190551 .02384702 1.6624538 .07430220 -.0930647 .11236422 -.1531653 .27431678 -.5330516 1.5410552 -2.019944 .19566510 -.2540487 .33091949 -.5198679 .68111750 -.0609499 -2.679646 1.5920290 .32061863 -.3529008 .25810885 .19261153 -1.392769 1.3934828 2.5577187 -1.019420 .34827259 -.0579833 -.5437476 .89045226 .65486766 -2.164543 -1.805016 .55960394 .28083487 .44487091 -.4016618 -.8153262 .55015061 2.0850376 1.0663740 -.2727045 .13664795 .43791429 .47853170 -.2870487 -1.252435 -1.636271 -.5870713 .12667155 .01997332 .11930492 .44054684 .78748585 .94289303 .86239427 .25219747 -.0486142 * f-functions, max 4 functions can be used. 4 4 8.0537236 2.5426794 .80276139 .32110456 .17533646 -.4223988 .73582890 -.8047212 .54971430 -.4911042 -.3531949 1.1441547 .46465349 .54684146 -.5974652 -1.267648 .10902639 .39739510 .93063805 .89151877 ************************************************************************ /Zn.ano.Pierloot.17s12p9d4f.8s8p8d4f. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 30 * s-functions, max 8 functions can be used. 17 8 1199478.9 179697.65 40895.878 11581.135 3776.4226 1361.9075 529.68448 218.15748 92.872654 34.681151 16.631092 7.7951644 2.7403973 1.0788920 .14607167 .05092587 .02037035 .00006267 -.0000146 .00000743 -.0000016 .00000245 -.0000063 .00000448 -.0000106 .00048678 -.0001137 .00005799 -.0000125 .00001848 -.0000481 .00004502 -.0001032 .00255165 -.0005960 .00030261 -.0000655 .00010119 -.0002622 .00015848 -.0003809 .01064174 -.0025140 .00128196 -.0002774 .00040187 -.0010482 .00110328 -.0024987 .03735473 -.0089847 .00453753 -.0009824 .00154494 -.0039967 .00194942 -.0048571 .11012060 -.0282212 .01427753 -.0030920 .00438317 -.0114697 .01394063 -.0312571 .25734045 -.0747873 .03691731 -.0080160 .01299152 -.0335761 .01011545 -.0282106 .40682800 -.1596657 .07872166 -.0171577 .02307669 -.0610992 .09984902 -.2215849 .31270353 -.1842408 .08879690 -.0195854 .03683240 -.0946179 -.0531369 .08733899 .03937555 .18432803 -.0870036 .01972101 -.0549321 .13324176 .36680411 -.7917802 -.0520053 .61882730 -.4782277 .11447061 -.1187524 .38772220 -1.682135 4.4672321 -.0194482 .33452359 -.2674643 .06610483 -.2103352 .51718597 1.8550479 -6.329021 -.0032812 .03489871 .71776818 -.2328959 .72642821 -2.792566 -.4230715 4.6868086 .00012360 .00732322 .55395916 -.2847673 -.1455345 2.5956760 -.4818921 -2.309652 -.0001509 .00081395 .01882248 .75475765 -1.730301 -1.062670 1.5729251 1.1294594 .00011300 -.0005505 -.0100690 .38709902 1.8418573 .19842280 -3.131218 -1.453116 -.0000431 .00020553 .00363279 -.0031977 -.1276545 .45227064 2.2953869 .87970717 * p-functions, max 8 functions can be used. 12 8 6916.4468 1638.9852 531.31141 201.89326 84.690620 37.740000 17.481012 8.1857285 3.6827596 1.5885619 .63498701 .25399480 .00036542 -.0001364 .00004168 -.0001131 .00016873 -.0003265 .00031811 -.0037219 .00317841 -.0011871 .00040423 -.0009066 .00123231 -.0009443 -.0101301 .02208148 .01726576 -.0065301 .00199444 -.0054282 .00812088 -.0159089 .01540498 -.2012465 .06758790 -.0260566 .00894394 -.0199089 .02710067 -.0199063 -.2447369 .51808113 .19066798 -.0769271 .02323058 -.0652280 .09932074 -.2114986 .31657648 -3.204027 .36022207 -.1532252 .05572170 -.1143222 .14610387 -.0181292 -2.703762 5.5353452 .38135196 -.1678065 .04190615 -.1829809 .39578772 -1.278201 5.6217913 -5.213914 .15455233 .08198239 -.0042004 .17931907 -.6829750 4.0998939 -5.583062 3.4598825 .01339065 .45859667 -.2613015 .64296385 -1.284599 -5.063177 3.6373915 -1.851905 .00117390 .47692707 -.0582488 .19693560 3.0078448 3.7083118 -1.885890 .87235670 -.0000645 .13711820 -.1999761 -1.834568 -2.541049 -1.907242 .81573703 -.3605828 .00007511 .00173292 1.1474226 1.2061966 1.0082345 .62001697 -.2485429 .10878738 * d-functions, max 8 functions can be used. 9 8 205.67236 61.467979 23.065834 9.5818327 4.1345719 1.7471912 .69928790 .25157190 .10062876 .00234859 -.0031803 .00321031 -.0044512 .00768777 -.0123882 .02793582 -.1276521 .01865181 -.0253925 .02657904 -.0384449 .04587156 -.0119790 .01993754 1.6664776 .07731841 -.1080342 .11285597 -.1649407 .31419388 -.5310989 1.5405471 -2.025469 .20286979 -.2939527 .34537213 -.5467576 .65729323 .08009792 -2.681780 1.5946248 .32943303 -.3792358 .17465275 .30857452 -1.600166 1.1085437 2.5650302 -1.017082 .35469539 .03693332 -.6210662 .85877315 1.1299743 -1.914296 -1.820778 .55529710 .27292675 .52844394 -.2535355 -1.046890 .04881971 2.0192071 1.0964433 -.2702584 .11252993 .35331522 .62916272 .08026821 -.9548519 -1.790234 -.6375325 .12767939 .00657270 .03868395 .31970343 .62933797 .89203165 1.0652408 .29776031 -.0507497 * f-functions, max 4 functions can be used. 4 4 9.0155206 2.8534053 .90310055 .36124022 .17854304 -.3892248 .70569210 -.8487623 .54595473 -.4988302 -.2535897 1.1727569 .45911172 .49085819 -.7143005 -1.234484 .12087716 .46411602 .95935485 .82550871 ************************************************************************ /Ga.ano.Pierloot.17s15p9d.9s9p5d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 31 * s-functions, max 9 functions can be used. 17 9 468114.70 67631.201 19432.178 6630.4155 2423.3602 916.69354 353.63986 138.11156 54.381776 21.535992 8.5641840 3.4163650 1.3661130 .54730400 .21959800 .08821800 .03547600 .00022079 -.0000897 .00003773 -.0000064 .00000618 -.0000089 .00001246 -.0000276 .00007121 .00154746 -.0006308 .00026470 -.0000446 .00004314 -.0000612 .00008551 -.0002164 .00040030 .00542675 -.0022084 .00093325 -.0001583 .00015380 -.0002255 .00031447 -.0006125 .00207606 .01890022 -.0078080 .00328279 -.0005531 .00053339 -.0007455 .00104382 -.0029142 .00399934 .05932955 -.0248455 .01063777 -.0018136 .00176395 -.0026056 .00363303 -.0066483 .02608691 .16352156 -.0730167 .03157877 -.0053650 .00517174 -.0071956 .01009965 -.0293554 .03834300 .34829921 -.1771531 .08152310 -.0142264 .01386369 -.0206552 .02885661 -.0499702 .22425846 .38211826 -.2771064 .13825324 -.0245010 .02355298 -.0318208 .04508171 -.1598820 .10323738 .11468546 -.0234886 .01436526 -.0033179 .00384040 -.0115451 .01460301 .13278987 .27436915 .06495193 .61926406 -.5438207 .11721059 -.1169778 .19020823 -.2763757 .30689188 -3.466216 .04512617 .38402705 -.4708486 .10937769 -.1025222 .09887829 -.1348878 1.2973502 6.4894528 .00149181 .07669963 .66076912 -.2079189 .20155668 -.1941000 .38849527 -5.034836 -6.537414 .00649741 .10164445 .62398982 -.3365071 .41501904 -1.103053 1.7826049 7.1588849 4.8071144 -.0013532 -.0050014 .05014155 -.0705761 -.0252504 1.6711371 -5.251358 -6.261852 -3.009159 .00095943 .00712768 .00394894 .58894520 -1.494390 .76459179 6.5239693 4.1567668 1.6893093 -.0004577 -.0034482 -.0022930 .53553452 .53177227 -3.015909 -4.881800 -2.142554 -.7946416 .00013321 .00101204 .00075265 .07501134 .90211677 1.9819482 1.8788244 .65652686 .23016080 * p-functions, max 9 functions can be used. 15 9 5732.1665 1398.1126 512.64832 208.14235 88.025151 37.993194 16.590654 7.2976480 3.2255970 1.4305820 .63604600 .28331500 .12637700 .05643600 .02522500 .00057911 -.0002284 .00003467 -.0000404 .00004698 -.0000797 .00009617 -.0001718 .00066062 .00428529 -.0016995 .00025748 -.0003016 .00033496 -.0005111 .00078961 -.0022006 .00170992 .01823950 -.0072906 .00110957 -.0012902 .00151463 -.0026163 .00302861 -.0047955 .02449086 .06902220 -.0282553 .00429907 -.0050360 .00557565 -.0084499 .01315805 -.0376716 .03179009 .19989591 -.0851109 .01306413 -.0151921 .01779035 -.0306442 .03583874 -.0601306 .30286694 .39589766 -.1799119 .02776937 -.0325988 .03573769 -.0532303 .08880631 -.2731917 .12324975 .38296075 -.1658926 .02557201 -.0296282 .03831012 -.0783559 .06353811 .08676636 .64044841 .10873642 .18883889 -.0371203 .04220842 -.0571623 .13597445 -.1024023 -.0948920 -3.399205 .01222073 .51509328 -.0965133 .11747027 -.1098193 .09587670 -.4307189 2.3871336 5.0162471 .00600678 .37921899 -.0881253 .10662841 -.2181548 .74007852 -.4902023 -4.919867 -4.492813 .00119911 .08109375 .01808525 .01406959 .12122910 -1.589916 3.2886137 5.2229166 3.2164151 .00001474 .00270974 .21281776 -.5938427 .99981770 -.2262174 -5.187828 -4.160519 -2.081890 .00003401 .00083907 .42115394 -.2447567 -.1598389 2.6823371 5.0071711 2.8063753 1.2357528 -.0000149 -.0000995 .27732835 -.0678851 -1.794266 -2.938338 -3.275146 -1.501119 -.6143820 .00000477 .00005254 .26049963 .96082458 1.4685561 1.2793972 1.1536802 .47640477 .18902317 * d-functions, max 5 functions can be used. 9 5 210.95348 64.416542 24.838599 10.152817 4.2479350 1.7981880 .76628000 .32790500 .14070700 .00274777 -.0007102 .00099954 -.0004980 .00573037 .02005518 -.0055172 .00752593 -.0139325 -.0092312 .08194720 -.0212568 .02990993 -.0142288 .16791324 .22593043 -.0632157 .08428069 -.1725195 -.1438169 .35864811 -.0892333 .13548259 .00883847 1.6183935 .35351387 -.1142040 .14663089 -.9990101 -2.762899 .22462318 .00122266 .12003935 2.5384576 2.0547681 .07016622 .21440919 -1.593897 -2.204774 -1.044475 .00717104 .82416296 1.2905789 .88240553 .34535535 ************************************************************************ /Ge.ano.Pierloot.17s15p9d.9s9p5d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 32 * s-functions, max 9 functions can be used. 17 9 513412.49 73761.082 21286.892 7313.5506 2694.2426 1027.7591 399.94561 157.58682 62.610202 25.020425 10.041074 4.0424300 1.6314140 .65965700 .26713900 .10831700 .04396500 .00021274 -.0000891 .00003738 -.0000069 .00000689 -.0000098 .00001311 -.0000284 .00007335 .00149785 -.0006291 .00026321 -.0000483 .00004815 -.0000671 .00009148 -.0002257 .00039380 .00518667 -.0021789 .00091737 -.0001694 .00017047 -.0002464 .00032447 -.0006191 .00219270 .01793559 -.0076233 .00319687 -.0005861 .00058174 -.0007971 .00110543 -.0030020 .00356101 .05575969 -.0240726 .01026859 -.0019064 .00192240 -.0028034 .00366244 -.0065299 .02737161 .15358976 -.0701723 .03027958 -.0055975 .00555006 -.0075646 .01057467 -.0299026 .03167021 .33138935 -.1713718 .07853463 -.0149229 .01509347 -.0222144 .02890943 -.0489406 .24043311 .38670503 -.2767466 .13806501 -.0266271 .02626037 -.0347711 .05058462 -.1699974 .07810973 .13150080 -.0691892 .04070418 -.0090577 .01032703 -.0216965 .01900994 .11966418 .44411236 .06697210 .57607044 -.4977814 .11675514 -.1224359 .19889593 -.2560561 .26768042 -3.813091 .05670348 .43267337 -.5499377 .14064258 -.1339712 .13736167 -.2535508 1.5435360 6.8080445 .00218508 .07932641 .57676817 -.1966183 .18918525 -.1663801 .54902406 -5.399346 -6.741385 .00845453 .11463625 .69311897 -.3994604 .53469907 -1.360961 1.6455489 7.5068846 4.9467780 -.0016028 -.0026866 .07070214 -.0810275 -.0966621 2.1644220 -5.173843 -6.622829 -3.115389 .00123170 .00759866 .00377600 .63585475 -1.616477 .17970404 6.6580854 4.4992134 1.7638802 -.0005896 -.0037023 -.0022881 .51485187 .77584644 -2.661944 -5.175544 -2.378357 -.8352332 .00017142 .00109130 .00081059 .06717857 .76941015 1.9184636 2.0581034 .74358512 .24247053 * p-functions, max 9 functions can be used. 15 9 6550.1287 1597.0202 587.61049 239.63393 101.83075 44.171841 19.387343 8.5720070 3.8086780 1.6980690 .75896100 .33985700 .15240500 .06842100 .03074500 .00051641 -.0002091 .00003896 -.0000398 .00005016 -.0000829 .00010683 -.0001756 .00063372 .00382496 -.0015539 .00028911 -.0002951 .00034871 -.0005278 .00088667 -.0021538 .00169361 .01625153 -.0066657 .00124514 -.0012727 .00162274 -.0027248 .00334978 -.0049945 .02352350 .06183112 -.0258726 .00483566 -.0049350 .00581147 -.0087708 .01495395 -.0371032 .03129356 .18264555 -.0795433 .01499547 -.0153296 .01947153 -.0326791 .04111012 -.0654315 .29641547 .37745110 -.1745840 .03314675 -.0338509 .03943615 -.0591054 .10662969 -.2791694 .16762345 .39889668 -.1840950 .03506720 -.0361082 .05053285 -.0930187 .07749030 .04563320 .61540731 .13374129 .14377698 -.0365182 .03783736 -.0596806 .14002645 -.1149245 -.0147351 -3.416732 .01545132 .50718692 -.1196900 .12466518 -.1199670 .12993582 -.5579859 2.3045028 5.1266029 .00888941 .40994761 -.1170074 .13193191 -.2898014 .76272301 -.1877614 -4.932410 -4.695634 .00114895 .09367184 .01922562 -.0098560 .22457427 -1.842648 2.9181066 5.4685787 3.4055789 .00038766 .00272107 .28509076 -.6274693 1.1651516 .33104368 -5.002185 -4.545392 -2.211800 -.0001729 .00111478 .45927777 -.2694454 -.7951834 2.2360181 5.1187104 3.1723549 1.3145522 .00008695 -.0002032 .28170110 .29989231 -1.193693 -2.935320 -3.548511 -1.748062 -.6545900 -.0000264 .00007636 .12373650 .75042835 1.3329998 1.4374239 1.3250546 .56919614 .20182483 * d-functions, max 5 functions can be used. 9 5 244.75713 74.716716 29.077452 12.024277 5.0945660 2.1848830 .94354400 .40924100 .17801300 .00246769 -.0006881 .00088233 -.0001465 .00531252 -.0070573 .01837413 -.0054274 .00683743 -.0124389 -.0142438 -.1288538 .07580657 -.0212306 .02719196 -.0038973 .15842184 -.2491612 .21514963 -.0646768 .08108645 -.1677281 -.1419830 -1.277889 .35674050 -.0976800 .13765051 .02124434 1.6782136 2.1259558 .36305155 -.1223176 .16192422 -1.067213 -2.854181 -1.513224 .22611346 -.0067303 .08147838 2.6498465 2.1343097 .87234198 .06369419 .29131270 -1.572030 -2.337200 -1.082384 -.4406138 .00626097 .76129077 1.3368615 .94958524 .35498466 .14552752 ************************************************************************ /As.ano.Pierloot.17s15p9d.9s9p5d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 33 * s-functions, max 9 functions can be used. 17 9 566875.27 81319.075 23570.858 8145.6899 3020.1475 1159.8514 454.46921 180.32733 72.153149 29.039871 11.737766 4.7595370 1.9346930 .78795000 .32140800 .13126800 .05366800 .00020296 -.0000861 .00003590 -.0000072 .00000713 -.0000103 .00001317 -.0000292 .00007520 .00142976 -.0006076 .00025278 -.0000503 .00004970 -.0000702 .00009197 -.0002345 .00038299 .00489810 -.0020857 .00087249 -.0001748 .00017498 -.0002566 .00032287 -.0006191 .00229896 .01685274 -.0072370 .00301869 -.0006002 .00058929 -.0008186 .00109277 -.0031013 .00308781 .05201895 -.0227408 .00963277 -.0019393 .00194799 -.0028817 .00359410 -.0063641 .02871590 .14368741 -.0660142 .02831027 -.0056726 .00556040 -.0076834 .01034610 -.0306351 .02558548 .31497391 -.1630407 .07396927 -.0152215 .01534656 -.0229047 .02845364 -.0478022 .25430127 .39217752 -.2734087 .13515051 -.0281971 .02744414 -.0369944 .05187448 -.1818140 .05757096 .15110734 -.1113708 .06434121 -.0149898 .01670189 -.0312064 .02952087 .10689378 .60598964 .06433589 .52958738 -.4432611 .11167210 -.1180579 .19562927 -.2387089 .21951813 -4.128541 .06541718 .48428439 -.6137746 .16948643 -.1591452 .18050605 -.3133723 1.8157045 7.0656387 .00303928 .08238325 .48191430 -.1742474 .15779656 -.1329016 .51190610 -5.766332 -6.874868 .00932769 .12008913 .75698131 -.4547235 .61302239 -1.539666 1.8337359 7.7571145 5.0199110 -.0016440 .00079778 .09672850 -.1026787 -.0909193 2.3732698 -5.398318 -6.760525 -3.164701 .00137255 .00742309 .00303073 .66642773 -1.697669 .01836764 6.8845047 4.5743538 1.7956501 -.0006586 -.0036375 -.0019214 .50801138 .85494505 -2.586834 -5.373312 -2.410163 -.8502654 .00019134 .00107870 .00076999 .06456990 .73810089 1.9067495 2.1489474 .74939609 .24592800 * p-functions, max 9 functions can be used. 15 9 7323.1673 1790.4187 661.74735 271.20663 115.83947 50.511115 22.286680 9.9062400 4.4249560 1.9833750 .89122700 .40122500 .18089000 .08164600 .03688500 .00047561 -.0001969 .00004141 -.0000353 .00005512 -.0000823 .00010704 -.0001711 .00062027 .00350535 -.0014538 .00030506 -.0002602 .00038004 -.0005170 .00088352 -.0021478 .00175953 .01483336 -.0062188 .00131171 -.0011169 .00176842 -.0026858 .00333244 -.0047620 .02293946 .05650420 -.0241014 .00508090 -.0043349 .00631422 -.0085671 .01486946 -.0369509 .03205212 .16920752 -.0751389 .01600063 -.0136323 .02151037 -.0326318 .04163625 -.0645643 .29379335 .36091932 -.1696334 .03635452 -.0310466 .04487526 -.0606250 .11035992 -.2875883 .19939782 .40886256 -.1967608 .04258706 -.0363561 .06198377 -.1016352 .09155739 .02681609 .61869524 .15600183 .10585183 -.0326435 .02789112 -.0594246 .13085313 -.1075601 -.0268929 -3.467027 .01881103 .49687654 -.1343777 .11825328 -.1462134 .15145529 -.5924368 2.3862710 5.2063666 .01114795 .43564024 -.1427463 .12608235 -.3280358 .74920079 -.1936158 -5.055586 -4.799614 .00118334 .10502834 .02398513 .00601399 .31169970 -1.809454 2.9827634 5.6307125 3.5027558 .00068037 .00292970 .32948097 -.5898859 1.1122965 .29029826 -5.122157 -4.693649 -2.283633 -.0003361 .00124841 .46992299 -.2309490 -.7533416 2.3248403 5.2233660 3.2656687 1.3594583 .00016669 -.0002971 .24735085 .21176561 -1.225132 -3.049746 -3.575774 -1.788236 -.6760427 -.0000506 .00010210 .09755815 .84012370 1.3006783 1.4897966 1.3083317 .57746485 .20747854 * d-functions, max 5 functions can be used. 9 5 278.75717 85.080781 33.354708 13.920758 5.9571790 2.5813950 1.1266120 .49389700 .21716600 .00227463 -.0006527 .00080643 -.0001523 .00450086 -.0078785 .01718587 -.0052431 .00621466 .01168293 -.0281167 -.1283008 .07146928 -.0206010 .02535561 -.0055750 .13253628 -.2935871 .20721457 -.0643699 .07654012 .16569917 -.2518101 -1.236484 .35522274 -.1011768 .14152051 -.0481477 1.9057503 1.9831371 .37056225 -.1285510 .16177215 1.1566617 -3.042983 -1.309245 .22623647 -.0062769 .08719676 -2.765523 2.2441450 .73933539 .05860114 .31876083 -1.591518 2.4366394 -1.126087 -.3813205 .00565757 .73696154 1.3710081 -.9886865 .36478009 .12645827 ************************************************************************ /Se.ano.Pierloot.17s15p9d.9s9p5d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 34 * s-functions, max 9 functions can be used. 17 9 637874.92 91490.641 26605.146 9231.9107 3438.0510 1326.4181 522.17790 208.17940 83.697244 33.848737 13.747827 5.6017130 2.2881310 .93644900 .38385100 .15753900 .06472400 .00018882 -.0000801 .00003419 -.0000072 .00000723 -.0000103 .00001286 -.0000288 .00007549 .00132965 -.0005639 .00024053 -.0000503 .00005026 -.0000700 .00008953 -.0002366 .00036104 .00452045 -.0019246 .00082448 -.0001734 .00017630 -.0002574 .00031327 -.0005868 .00236907 .01552050 -.0066407 .00284071 -.0005929 .00058835 -.0008008 .00105005 -.0031515 .00252029 .04772364 -.0208343 .00902806 -.0019078 .00194811 -.0028773 .00346174 -.0058535 .02976037 .13279545 -.0604779 .02655236 -.0055837 .00552852 -.0074715 .00990002 -.0311152 .01911273 .29716981 -.1517558 .07006436 -.0151195 .01550198 -.0231292 .02769523 -.0440879 .26595174 .39748417 -.2658221 .13353925 -.0292177 .02870609 -.0377239 .05227135 -.1944328 .03549544 .17555713 -.1512220 .08784713 -.0211144 .02352690 -.0426101 .04111412 .09958489 .78784739 .05997324 .46913668 -.3870324 .10201723 -.1108950 .18925596 -.2186034 .12329592 -4.444099 .07183478 .52959690 -.6716629 .19527902 -.1860298 .20625013 -.3596443 2.1628680 7.2577619 .00495131 .09603793 .37050889 -.1402875 .11880554 -.0423052 .42920309 -6.159812 -6.891129 .01004534 .13054938 .81432645 -.5022126 .68778065 -1.785559 2.0623290 7.9561124 4.9672823 -.0013835 .00744523 .13041495 -.1377540 -.0297808 2.6585060 -5.608197 -6.806137 -3.112262 .00139077 .00654469 .00138303 .68723577 -1.893968 -.2495293 7.0519882 4.5736313 1.7610486 -.0006690 -.0032304 -.0009980 .51121109 1.0578148 -2.428700 -5.543554 -2.409664 -.8325152 .00019467 .00097237 .00058130 .06532659 .63813946 1.8785922 2.2523835 .75170886 .24030778 * p-functions, max 9 functions can be used. 15 9 7790.4874 1893.8898 699.84320 287.15130 122.85884 53.677817 23.734450 10.573309 4.7337750 2.1267660 .95793100 .43229000 .19536700 .08839500 .04003200 .00047837 -.0002023 .00004609 -.0000412 .00006195 -.0000873 .00010351 -.0001808 .00061290 .00355210 -.0015066 .00034254 -.0003035 .00042320 -.0005889 .00098811 -.0020755 .00185493 .01499333 -.0064230 .00146731 -.0013159 .00200581 -.0028385 .00313297 -.0052374 .02263498 .05698847 -.0248688 .00568317 -.0050351 .00700022 -.0097572 .01666504 -.0356304 .03383248 .17009632 -.0772301 .01782843 -.0159944 .02432341 -.0345786 .03965308 -.0701478 .29358729 .36157488 -.1740647 .04050566 -.0358667 .04945329 -.0694970 .12482230 -.2740769 .19916494 .40674565 -.1993315 .04675968 -.0425682 .07028038 -.1001171 .06257507 -.0005406 .59700248 .15444419 .11130409 -.0377806 .03623511 -.0760964 .13139694 -.0550778 .08521535 -3.459780 .02039281 .50774628 -.1522181 .13523393 -.1571643 .22966618 -.8067084 2.1717823 5.2927012 .01217451 .43120270 -.1588055 .16037590 -.4020852 .67189120 .39000700 -4.944971 -4.985817 .00122290 .09181134 .06112624 -.0581503 .59657475 -2.160479 2.1697800 5.8076656 3.7297292 .00065403 .00322654 .38248280 -.7034807 .99292677 1.2915893 -4.584484 -5.091827 -2.494525 -.0003288 .00052451 .44832622 -.1331885 -1.311529 1.2780942 5.2287188 3.7130154 1.5210582 .00016448 .00013820 .22023622 .49150229 -.5078256 -2.618768 -3.915287 -2.123128 -.7718888 -.0000497 -.0000044 .06966540 .58755181 1.0878463 1.5201151 1.5447538 .71166253 .24054735 * d-functions, max 5 functions can be used. 9 5 312.31838 95.343880 37.615411 15.822796 6.8287060 2.9851250 1.3145250 .58151900 .25803900 .00214681 -.0006207 .00075575 -.0002603 .00424329 -.0078479 .01637689 -.0050536 .00597593 .01149165 -.0316233 -.1274727 .06847314 -.0198849 .02404817 -.0092188 .12566140 -.2889051 .20154100 -.0632819 .07559616 .16744915 -.2649231 -1.265358 .35423312 -.1024328 .14235402 -.0521348 1.9669917 2.0220875 .37643562 -.1316098 .17475581 1.1859302 -3.137560 -1.345663 .22515194 -.0057840 .06791035 -2.832017 2.3410962 .76410341 .05416647 .32719966 -1.591202 2.5186069 -1.185593 -.3943943 .00521300 .72936780 1.3845305 -1.028302 .38432729 .13020066 ************************************************************************ /Br.ano.Pierloot.17s15p9d.9s9p5d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 35 * s-functions, max 9 functions can be used. 17 9 726398.09 104397.37 30433.462 10587.659 3953.3311 1529.2687 603.64283 241.30208 97.274404 39.445336 16.064020 6.5630990 2.6880510 1.1030880 .45337500 .18657500 .07686000 .00017178 -.0000745 .00003235 -.0000070 .00000715 -.0000099 .00001250 -.0000280 .00007465 .00120695 -.0005231 .00022699 -.0000486 .00004950 -.0000662 .00008626 -.0002351 .00033662 .00408286 -.0017798 .00077451 -.0001670 .00017333 -.0002464 .00030383 -.0005480 .00239109 .01402132 -.0061212 .00266440 -.0005703 .00057515 -.0007460 .00100033 -.0031636 .00202747 .04306166 -.0192128 .00845045 -.0018305 .00190960 -.0027544 .00335409 -.0053220 .03021038 .12106007 -.0558994 .02495022 -.0053803 .00541264 -.0069555 .00943369 -.0313810 .01389412 .27702660 -.1424688 .06655876 -.0147186 .01541925 -.0224916 .02726831 -.0404392 .27310803 .39766198 -.2598491 .13230398 -.0297070 .02965814 -.0369315 .05238938 -.2059670 .02437234 .20124051 -.1876112 .10968715 -.0267983 .03011788 -.0525205 .05422871 .08970384 .94485222 .06111923 .40046534 -.3296791 .08931551 -.1004945 .17473534 -.2021210 .02604439 -4.696051 .08253896 .56436765 -.7175227 .21571073 -.2100857 .21859267 -.3915908 2.4907667 7.3584269 .00897909 .11656019 .24962720 -.0983141 .07186230 .06952823 .30445916 -6.483602 -6.828337 .01154817 .14288156 .86077452 -.5401008 .75535126 -1.974930 2.3618800 8.0518936 4.8618486 -.0007071 .01737558 .16991921 -.1813165 .04288634 2.7748771 -5.871548 -6.748147 -3.026917 .00132443 .00488550 -.0009038 .70032290 -2.071636 -.3066606 7.1868256 4.4906056 1.7067841 -.0006391 -.0024274 .00040351 .52055942 1.2200300 -2.416982 -5.613372 -2.359195 -.8049559 .00018715 .00075578 .00025571 .06829549 .55775136 1.8979116 2.2896328 .73688996 .23186565 * p-functions, max 9 functions can be used. 15 9 8403.9531 2045.4876 758.03053 312.04749 133.97148 58.739849 26.065724 11.653786 5.2364600 2.3611850 1.0674040 .48345700 .21929300 .09958500 .04526500 .00046552 -.0002019 .00004878 -.0000471 .00006567 -.0000948 .00009808 -.0001847 .00061209 .00344657 -.0014988 .00036154 -.0003426 .00043866 -.0006663 .00105671 -.0020133 .00185793 .01448760 -.0063627 .00154208 -.0014963 .00212041 -.0030387 .00283882 -.0053883 .02244420 .05497741 -.0245837 .00596297 -.0056479 .00720896 -.0110089 .01782377 -.0344011 .03364321 .16467531 -.0765807 .01877038 -.0182200 .02576808 -.0372889 .03681488 -.0726888 .29569803 .35401911 -.1744477 .04315088 -.0408242 .05168330 -.0803868 .13648227 -.2665294 .19718748 .40889330 -.2065083 .05155680 -.0512209 .07849861 -.1068504 .04128120 -.0279251 .61841056 .16390226 .09642479 -.0367497 .04076137 -.0833837 .12944724 .00040876 .15055815 -3.513321 .02387166 .50763697 -.1651611 .15468719 -.1617296 .31791600 -1.001147 2.0530371 5.4005450 .01450093 .44024688 -.1757596 .20456982 -.4603510 .62110311 .91873232 -4.876015 -5.151123 .00145392 .09105334 .08337046 -.1413285 .79636922 -2.504650 1.3438470 5.9431241 3.9197069 .00077524 .00385376 .40615221 -.7753680 .83943767 2.2167830 -3.913516 -5.441049 -2.677040 -.0003901 .00039586 .43618749 .00839657 -1.577329 .19657112 5.0720542 4.1631221 1.6724870 .00019884 .00040310 .20984350 .57202129 -.0575172 -1.966279 -4.166387 -2.500616 -.8698927 -.0000594 -.0000474 .05198536 .45567604 .93186903 1.3686334 1.7672018 .87586212 .27671479 * d-functions, max 5 functions can be used. 9 5 346.90938 105.80051 41.951391 17.762403 7.7206840 3.4002370 1.5087570 .67261300 .30079300 .00204694 -.0005985 .00070312 -.0003282 .00392103 -.0084081 .01576190 -.0049319 .00586860 .01114682 -.0347592 -.1314740 .06621436 -.0194409 .02262035 -.0118131 .11538079 -.2868032 .19722095 -.0627117 .07575085 .16516036 -.2835994 -1.280972 .35363595 -.1040900 .14022494 -.0493016 2.0338858 2.0338805 .38126361 -.1346464 .19577494 1.2016808 -3.233039 -1.349843 .22345427 -.0051688 .03124856 -2.885191 2.4384676 .76818675 .05042297 .33992578 -1.572874 2.5971846 -1.248180 -.3980908 .00490447 .71786505 1.3919646 -1.070199 .40626142 .13105677 ************************************************************************ /Kr.ano.Pierloot.17s15p9d.9s9p5d. K. Pierloot, B. Dumez, P.-O. Widmark and B. O. Roos Theor. Chim. Acta, 90, 87 (1995) ************************************************************************ a 36 * s-functions, max 9 functions can be used. 17 9 828278.58 119486.50 34893.668 12154.742 4543.3212 1759.2007 695.03767 278.08060 112.19649 45.534467 18.559125 7.5886930 3.1106230 1.2775240 .52549000 .21642400 .08922700 .00016368 -.0000207 .00005157 -.0000066 .00000746 -.0000111 .00001165 -.0000263 .00007297 .00114565 -.0001446 .00036009 -.0000463 .00005127 -.0000737 .00008325 -.0002265 .00031173 .00386708 -.0004922 .00122720 -.0001585 .00018043 -.0002780 .00027160 -.0004918 .00237349 .01330395 -.0016956 .00421476 -.0005416 .00059255 -.0008235 .00099645 -.0030960 .00162225 .04094842 -.0053860 .01338546 -.0017372 .00199156 -.0031172 .00294375 -.0046435 .03017029 .11662683 -.0160777 .03959590 -.0051388 .00560256 -.0077105 .00956298 -.0309429 .00994192 .27448613 -.0438391 .10654618 -.0142010 .01635990 -.0259001 .02413900 -.0357018 .27545891 .42659945 -.0927141 .21598919 -.0298123 .03220218 -.0430849 .05823191 -.2123690 .02107461 .25395001 -.0936948 .20168215 -.0314683 .03901534 -.0719735 .04592242 .08246608 1.0722886 .01510395 .21882300 -.3801764 .07635148 -.0974852 .19193614 -.1404894 -.0698972 -4.879057 .00444893 .64290167 -.7061218 .22966244 -.2405455 .27436635 -.5595492 2.7309818 7.3858936 -.0030649 -.1564945 -.1164568 -.0556685 .01389379 .19033797 .70802380 -6.674548 -6.721696 .00193013 -.9066316 -.0090794 -.5696065 .91203266 -2.711691 1.4740105 8.1651645 4.7385632 -.0012125 -.2103254 .00518870 -.2205817 .03623454 4.3134084 -4.695989 -6.954238 -2.936823 .00069205 .00256219 -.0033875 .70436869 -2.388955 -2.322304 6.5122712 4.8391673 1.6526877 -.0003258 -.0017257 .00173567 .53679099 1.7213985 -.8183267 -5.796187 -2.729954 -.7787440 .00009346 .00003381 -.0005007 .06727018 .25249436 1.3156001 2.6614035 .92793488 .22425306 * p-functions, max 9 functions can be used. 15 9 9103.6167 2215.5032 823.06485 339.87683 146.41291 64.420244 28.688908 12.873187 5.8055730 2.6274530 1.1921700 .54197100 .24675000 .11247100 .05131300 .00018517 -.0004548 .00005042 -.0000654 .00009576 -.0001056 .00018982 -.0002032 .00057019 -.0003222 .00137364 -.0033642 .00037339 -.0004615 .00063562 -.0011179 .00198719 -.0004755 .00203602 -.0120347 .00581482 -.0140931 .00158673 -.0020783 .00308746 -.0030509 .00556866 -.0075883 .02059070 -.0033094 .02245674 -.0534316 .00612764 -.0075635 .01040898 -.0187665 .03381273 -.0078892 .03650276 -.2516737 .07043453 -.1608655 .01937199 -.0253700 .03782157 -.0396877 .07570473 -.0975568 .28014415 -.2098193 .16304142 -.3506372 .04512596 -.0555208 .07671838 -.1452606 .26529044 -.0469811 .22043009 -1.318098 .20081644 -.4176200 .05607006 -.0769284 .11946800 -.0567708 .05481192 -.2920467 .51055334 4.1333146 -.0840476 -.1722787 -.0339193 .06029607 -.1345870 -.0037135 -.1998228 1.1593752 -3.293388 -5.276494 -.5057439 -.0118084 -.1758065 .20445935 -.2637426 1.0638131 -1.990245 -1.322914 5.2784224 4.5762422 -.4518833 -.0027694 -.1919134 .34813970 -.7387032 -.8458073 4.7778094 .52394527 -5.327461 -3.278877 -.0926484 .00116378 .09908986 -.3881770 2.2490493 -1.646928 -5.734468 .73071310 4.4433960 2.1746372 -.0040561 -.0007749 .42383784 -1.056138 -1.171065 3.9847933 4.9221639 -2.197181 -3.557058 -1.412122 .00019516 .00045540 .43377597 .61384022 -1.082472 -4.097223 -3.107128 3.6785331 2.8764761 .89428786 -.0003804 -.0002205 .20497249 .57201893 1.1988153 2.0408293 1.0663166 -4.210618 -2.113133 -.5032793 .00012387 .00006633 .02203791 .07340049 .02404730 -.1230447 .06125542 2.4641837 .96416896 .18250016 * d-functions, max 5 functions can be used. 9 5 381.23678 116.40438 46.386968 19.757668 8.6425240 3.8311410 1.7112760 .76802800 .34578900 .00197587 -.0005867 .00064405 -.0003806 .00317842 -.0095626 .01527563 -.0048587 .00590293 .01054552 -.0442604 -.1392977 .06439629 -.0191960 .02079822 -.0140309 .08823185 -.2819499 .19365384 -.0624970 .07747959 .15811294 -.3635866 -1.283041 .35312903 -.1062830 .13452117 -.0402764 2.1948696 1.9348975 .38531613 -.1379383 .23191253 1.2054052 -3.385155 -1.180981 .22161224 -.0043564 -.0359968 -2.927204 2.5666273 .64377523 .04752303 .35553905 -1.525184 2.6801456 -1.330047 -.3365297 .00473164 .70354187 1.3879880 -1.120700 .43631405 .11061152 ergo-3.8/basis/cc-pCVQZ0000755000175000017500000020222513427502153011623 00000000000000$Basis = cc-pCVQZ $Elements supported $H He B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: Unofficial set from D. Feller. $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $ B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ ************************************************************************ a 1 $ HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f] $ S-TYPE FUNCTIONS 6 4 0 82.6400000 0.00200600 0.00000000 0.00000000 0.00000000 12.4100000 0.01534300 0.00000000 0.00000000 0.00000000 2.8240000 0.07557900 0.00000000 0.00000000 0.00000000 0.7977000 0.25687500 1.00000000 0.00000000 0.00000000 0.2581000 0.49736800 0.00000000 1.00000000 0.00000000 0.0898900 0.29613300 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 2.2920000 1.00000000 0.00000000 0.00000000 0.8380000 0.00000000 1.00000000 0.00000000 0.2920000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.0620000 1.00000000 0.00000000 0.6620000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.3970000 1.00000000 a 2 $ HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f] $ S-TYPE FUNCTIONS 7 4 0 528.5000000 0.00094000 0.00000000 0.00000000 0.00000000 79.3100000 0.00721400 0.00000000 0.00000000 0.00000000 18.0500000 0.03597500 0.00000000 0.00000000 0.00000000 5.0850000 0.12778200 0.00000000 0.00000000 0.00000000 1.6090000 0.30847000 1.00000000 0.00000000 0.00000000 0.5363000 0.45305200 0.00000000 1.00000000 0.00000000 0.1833000 0.23888400 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 5.9940000 1.00000000 0.00000000 0.00000000 1.7450000 0.00000000 1.00000000 0.00000000 0.5600000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.2990000 1.00000000 0.00000000 1.2230000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.6800000 1.00000000 a 5 $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BORON Tight (s,p,d,f) $ S-TYPE FUNCTIONS 15 8 0 23870.0000000 0.00008800 -0.00001800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3575.0000000 0.00068700 -0.00013900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 812.8000000 0.00360000 -0.00072500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 229.7000000 0.01494900 -0.00306300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 74.6900000 0.05143500 -0.01058100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 26.8100000 0.14330200 -0.03136500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 10.3200000 0.30093500 -0.07101200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.1780000 0.40352600 -0.13210300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.7270000 0.22534000 -0.12307200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.4704000 0.01540700 0.26181900 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1896000 -0.00395500 0.58666200 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.0739400 0.00112400 0.29049400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 4.8640000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 13.2880000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 36.3040000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 22.2600000 0.00509500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 5.0580000 0.03320600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.4870000 0.13231400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.5071000 0.33181800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1812000 0.47206300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0646300 0.25797900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 5.4890000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 16.3020000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 48.4180000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 1.1100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4020000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1450000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.6400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 24.4620000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.8820000 1.00000000 0.00000000 0.00000000 0.3110000 0.00000000 1.00000000 0.00000000 18.7940000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.6730000 1.00000000 a 6 $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ CARBON Tight (s,p,d,f) $ S-TYPE FUNCTIONS 15 8 0 33980.0000000 0.00009100 -0.00001900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5089.0000000 0.00070400 -0.00015100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1157.0000000 0.00369300 -0.00078500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 326.6000000 0.01536000 -0.00332400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 106.1000000 0.05292900 -0.01151200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 38.1100000 0.14704300 -0.03416000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 14.7500000 0.30563100 -0.07717300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6.0350000 0.39934500 -0.14149300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.5300000 0.21705100 -0.11801900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.7355000 0.01589400 0.27380600 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.2905000 -0.00308400 0.58651000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1111000 0.00097800 0.28543000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 7.2160000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 19.5700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 53.0730000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 34.5100000 0.00537800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7.9150000 0.03613200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.3680000 0.14249300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.8132000 0.34215000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.2890000 0.46386400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1007000 0.25002800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 8.1820000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 24.1860000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 71.4940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 1.8480000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.6490000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2280000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 8.6560000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 33.2130000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 1.4190000 1.00000000 0.00000000 0.00000000 0.4850000 0.00000000 1.00000000 0.00000000 24.6940000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.0110000 1.00000000 a 7 $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NITROGEN Tight (s,p,d,f) $ S-TYPE FUNCTIONS 15 8 0 45840.0000000 0.00009200 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6868.0000000 0.00071700 -0.00015900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1563.0000000 0.00374900 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 442.4000000 0.01553200 -0.00347800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 144.3000000 0.05314600 -0.01196600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 52.1800000 0.14678700 -0.03538800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 20.3400000 0.30466300 -0.08007700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.3810000 0.39768400 -0.14672200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.5290000 0.21764100 -0.11636000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.0540000 0.01696300 0.27991900 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.4118000 -0.00274500 0.58548100 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1552000 0.00095300 0.28402800 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 9.8620000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 26.6270000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 71.8940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 49.3300000 0.00553300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 11.3700000 0.03796200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3.4350000 0.14902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.1820000 0.34892200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.4173000 0.45897200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1428000 0.24492300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 11.3200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 33.3490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 98.2450000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 2.8370000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.9680000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3350000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 11.8280000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 45.2180000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 2.0270000 1.00000000 0.00000000 0.00000000 0.6850000 0.00000000 1.00000000 0.00000000 28.3640000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.4270000 1.00000000 a 8 $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ OXYGEN Tight (s,p,d,f) $ S-TYPE FUNCTIONS 15 8 0 61420.0000000 0.00009000 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9199.0000000 0.00069800 -0.00015900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2091.0000000 0.00366400 -0.00082900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 590.9000000 0.01521800 -0.00350800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 192.3000000 0.05242300 -0.01215600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 69.3200000 0.14592100 -0.03626100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 26.9700000 0.30525800 -0.08299200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11.1000000 0.39850800 -0.15209000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.6820000 0.21698000 -0.11533100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.4280000 0.01759400 0.28897900 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.5547000 -0.00250200 0.58612800 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.2067000 0.00095400 0.27762400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 12.9740000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 34.9000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 93.8810000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 63.4200000 0.00604400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 14.6600000 0.04179900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4.4590000 0.16114300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.5310000 0.35673100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.5302000 0.44830900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1750000 0.24494000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 14.4750000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 42.7300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 126.1400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 3.7750000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.3000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4440000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 14.9270000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 57.5440000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 2.6660000 1.00000000 0.00000000 0.00000000 0.8590000 0.00000000 1.00000000 0.00000000 26.4830000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.8460000 1.00000000 a 9 $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ FLUORINE Tight (s,p,d,f) $ S-TYPE FUNCTIONS 15 8 0 74530.0000000 0.00009500 -0.00002200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11170.0000000 0.00073800 -0.00017200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2543.0000000 0.00385800 -0.00089100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 721.0000000 0.01592600 -0.00374800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 235.9000000 0.05428900 -0.01286200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 85.6000000 0.14951300 -0.03806100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 33.5500000 0.30825200 -0.08623900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 13.9300000 0.39485300 -0.15586500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.9150000 0.21103100 -0.11091400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.8430000 0.01715100 0.29876100 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.7124000 -0.00201500 0.58501300 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.2637000 0.00086900 0.27115900 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 16.3190000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 43.7840000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 117.4720000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 80.3900000 0.00634700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 18.6300000 0.04420400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 5.6940000 0.16851400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.9530000 0.36156300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.6702000 0.44217800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.2166000 0.24343500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 18.1190000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 53.5050000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 158.0010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 5.0140000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.7250000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5860000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 18.9430000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 72.7980000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 3.5620000 1.00000000 0.00000000 0.00000000 1.1480000 0.00000000 1.00000000 0.00000000 25.1610000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.3760000 1.00000000 a 10 $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NEON Tight (s,p,d) $ S-TYPE FUNCTIONS 15 8 0 99920.0000000 0.00008600 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 14960.0000000 0.00066900 -0.00015800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3399.0000000 0.00351800 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 958.9000000 0.01466700 -0.00350000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 311.2000000 0.05096200 -0.01223300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 111.7000000 0.14374400 -0.03701700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 43.3200000 0.30456200 -0.08611300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 17.8000000 0.40010500 -0.15838100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.5030000 0.21864400 -0.11428800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.3370000 0.01866400 0.29819100 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.9001000 -0.00216700 0.58578400 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.3301000 0.00095100 0.27246700 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 20.1800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 54.0420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 144.7250000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 99.6800000 0.00656600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 23.1500000 0.04597900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7.1080000 0.17341900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.4410000 0.36457100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.8339000 0.43818500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.2662000 0.24168000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 22.2220000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 65.6220000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 193.7800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 6.4710000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2130000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.7470000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 23.6130000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 90.1070000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 4.6570000 1.00000000 0.00000000 0.00000000 1.5240000 0.00000000 1.00000000 0.00000000 28.8300000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.9830000 1.00000000 a 11 $ SODIUM (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SODIUM Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 22 9 0 1224000.0000 0.00000479 -0.00000117 0.00000018 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 183200.00000 0.00003724 -0.00000909 0.00000137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41700.00000 0.00019583 -0.00004785 0.00000720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11810.00000 0.00082670 -0.00020196 0.00003033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3853.00000000 0.00300251 -0.00073584 0.00011075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1391.00000000 0.00970310 -0.00238746 0.00035860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.50000000 0.02823370 -0.00704969 0.00106272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 224.90000000 0.07320580 -0.01878560 0.00282687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97.93000000 0.16289700 -0.04461530 0.00676742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.31000000 0.28870800 -0.08977410 0.01364800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.65000000 0.34682900 -0.14294000 0.02228140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.72900000 0.20686500 -0.12431500 0.01960110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.22800000 0.03280090 0.09996480 -0.01677080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.96900000 -0.00064774 0.41708000 -0.07737340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.88900000 0.00145878 0.47512300 -0.11350100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39640000 -0.00017835 0.16326800 -0.13913000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06993000 0.00009148 0.00309543 0.44008300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03289000 -0.00008252 -0.00155263 0.53895200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01612000 0.00002923 0.00055776 0.13388900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 24.28200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.87400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.97800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 8 0 413.40000000 0.00090820 -0.00009017 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 97.98000000 0.00741773 -0.00073934 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.37000000 0.03574640 -0.00357309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.62000000 0.11852000 -0.01201420 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.67100000 0.26140300 -0.02671780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.91800000 0.37839500 -0.03927530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77750000 0.33463200 -0.03760830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.30130000 0.12684400 -0.04332280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22750000 -0.01471170 0.05180030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07527000 0.00568650 0.26019400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03126000 -0.00170974 0.54968100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01342000 0.00054714 0.28187200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.46600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.68900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.63800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.15380000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08650000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04870000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 8.60600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.13700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 1.14400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.19120000 1.00000000 0.00000000 0.00000000 0.00000000 0.10360000 0.00000000 1.00000000 0.00000000 0.00000000 6.25800000 0.00000000 0.00000000 1.00000000 0.00000000 2.17300000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.17220000 1.00000000 0.00000000 4.09700000 0.00000000 1.00000000 a 12 $ MAGNESIUM (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ MAGNESIUM Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 327600.00000 0.00003096 -0.00000783 0.00000151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49050.00000 0.00024095 -0.00006079 0.00001171 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11150.00000 0.00126660 -0.00032120 0.00006190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3152.00000000 0.00533359 -0.00134955 0.00026009 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1025.00000000 0.01907700 -0.00490570 0.00094622 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 368.80000000 0.05880580 -0.01535610 0.00296595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 143.20000000 0.15145400 -0.04234090 0.00821245 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.96000000 0.30071600 -0.09406030 0.01839770 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.40000000 0.38114900 -0.16342500 0.03266570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.15000000 0.21358400 -0.12475400 0.02573150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.00400000 0.02312100 0.23562300 -0.05353510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.70100000 -0.00230757 0.57756300 -0.15689500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70600000 0.00128900 0.33523200 -0.20665900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14100000 -0.00042639 0.01563380 0.32429800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06808000 0.00035432 -0.00837799 0.55261100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03063000 -0.00011259 0.00223056 0.26035200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 23.24300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.56100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.93300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 8 0 539.60000000 0.00083397 -0.00013208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 127.90000000 0.00689215 -0.00109538 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41.02000000 0.03378740 -0.00539495 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.25000000 0.11440100 -0.01855720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.16600000 0.25951400 -0.04273750 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.56100000 0.38509500 -0.06476840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.06000000 0.33537300 -0.06278180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41760000 0.11064100 -0.02449120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.26900000 -0.01213150 0.10476100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12230000 0.00700562 0.35890900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05476000 -0.00151335 0.49250100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02388000 0.00044892 0.18528000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 39.53600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 12.77800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.13000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.10600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19440000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.53300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.67700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 1.74500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.18100000 1.00000000 0.00000000 0.00000000 0.00000000 0.35900000 0.00000000 1.00000000 0.00000000 0.00000000 7.87600000 0.00000000 0.00000000 1.00000000 0.00000000 2.80500000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.30700000 1.00000000 0.00000000 5.39400000 0.00000000 1.00000000 a 13 $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ALUMINUM Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 419600.00000 0.00002782 -0.00000724 0.00000167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62830.00000 0.00021633 -0.00005617 0.00001296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14290.00000 0.00113754 -0.00029653 0.00006851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4038.00000000 0.00479635 -0.00124913 0.00028827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1312.00000000 0.01723890 -0.00455101 0.00105276 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 470.50000000 0.05380660 -0.01443930 0.00333878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 181.80000000 0.14132600 -0.04034640 0.00939217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74.46000000 0.28926800 -0.09226180 0.02160470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.90000000 0.38482500 -0.16451000 0.03958730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.96000000 0.23285200 -0.14129600 0.03491800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.18000000 0.02933300 0.19536500 -0.05284150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.26500000 -0.00300574 0.57247500 -0.19187800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.96640000 0.00166673 0.37404100 -0.25411500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24470000 -0.00060602 0.02341190 0.27507000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11840000 0.00043136 -0.00905197 0.60474300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05021000 -0.00012292 0.00211174 0.28762900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.72900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.87000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.43700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 891.30000000 0.00049175 -0.00008887 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.30000000 0.00415843 -0.00074582 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68.28000000 0.02125380 -0.00387025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.70000000 0.07640580 -0.01393500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.63000000 0.19427700 -0.03668600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.60200000 0.33442800 -0.06277970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.01500000 0.37502600 -0.07896020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87060000 0.20404100 -0.02885890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29720000 0.02137380 0.23825600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11000000 -0.00202144 0.55136300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03989000 0.00081725 0.35438500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.51400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.03800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.08040000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.83500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.63700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.14200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.15400000 1.00000000 0.00000000 0.00000000 0.00000000 0.40100000 0.00000000 1.00000000 0.00000000 0.00000000 9.85300000 0.00000000 0.00000000 1.00000000 0.00000000 3.52500000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.35700000 1.00000000 0.00000000 6.89400000 0.00000000 1.00000000 a 14 $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SILICON Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 513000.00000 0.00002609 -0.00000695 0.00000178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76820.00000 0.00020290 -0.00005396 0.00001381 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17470.00000 0.00106715 -0.00028472 0.00007300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4935.00000000 0.00450597 -0.00120203 0.00030767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1602.00000000 0.01623590 -0.00438397 0.00112563 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 574.10000000 0.05089130 -0.01397760 0.00358435 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 221.50000000 0.13515500 -0.03935160 0.01017280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90.54000000 0.28129200 -0.09142830 0.02375200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.74000000 0.38533600 -0.16560900 0.04434830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.95000000 0.24565100 -0.15250500 0.04190410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.45200000 0.03431450 0.16852400 -0.05025040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.87400000 -0.00334884 0.56928400 -0.21657800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00187625 0.39805600 -0.28644800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35990000 -0.00069333 0.02915090 0.26325600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16990000 0.00043831 -0.00848976 0.63490000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07066000 -0.00012262 0.00199603 0.29083200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.16400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.18700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.14700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1122.00000000 0.00044814 -0.00009649 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 266.00000000 0.00381639 -0.00081197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85.92000000 0.01981050 -0.00430087 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.33000000 0.07270170 -0.01575020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.37000000 0.18983900 -0.04295410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.80000000 0.33567200 -0.07525740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.55900000 0.37936500 -0.09714460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.12400000 0.20119300 -0.02275070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39880000 0.02085150 0.29198800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.15330000 -0.00170258 0.55067000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05728000 0.00075005 0.29761800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.64600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.74700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.61200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.12000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.30200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 19.01500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.40100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.88100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.21200000 1.00000000 0.00000000 0.00000000 0.00000000 0.54100000 0.00000000 1.00000000 0.00000000 0.00000000 11.92500000 0.00000000 0.00000000 1.00000000 0.00000000 4.30400000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.46100000 1.00000000 0.00000000 8.57700000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ PHOSPHORUS Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 615200.00000 0.00002475 -0.00000672 0.00000185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92120.00000 0.00019247 -0.00005223 0.00001434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20950.00000 0.00101202 -0.00027536 0.00007572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5920.00000000 0.00427261 -0.00116307 0.00031920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1922.00000000 0.01541610 -0.00424281 0.00116851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 688.00000000 0.04859760 -0.01361140 0.00374267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 265.00000000 0.13006000 -0.03851140 0.01068170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.20000000 0.27451400 -0.09066430 0.02526570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.22000000 0.38540200 -0.16658400 0.04792830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.23000000 0.25593400 -0.16144700 0.04770960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.85900000 0.03912370 0.14678100 -0.04665250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.54700000 -0.00368010 0.56668200 -0.23496800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.56400000 0.00208211 0.41643300 -0.31133700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.48880000 -0.00078848 0.03438440 0.25710900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22660000 0.00045405 -0.00780638 0.65365500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09331000 -0.00012664 0.00192259 0.29421200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.83100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.64000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.93500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1367.00000000 0.00042102 -0.00010083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 324.00000000 0.00360985 -0.00085450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.60000000 0.01892170 -0.00457116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.37000000 0.07055600 -0.01703270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.26000000 0.18815700 -0.04752040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.05600000 0.33870900 -0.08527860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.13000000 0.38194300 -0.10967600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.39400000 0.19526100 -0.01611810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.51790000 0.01994160 0.32289300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20320000 -0.00135121 0.54573800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07698000 0.00051714 0.26853800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 15.52300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.07300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.22300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.16500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.03600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 23.41700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.25000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.65400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.28000000 1.00000000 0.00000000 0.00000000 0.00000000 0.70300000 0.00000000 1.00000000 0.00000000 0.00000000 14.20700000 0.00000000 0.00000000 1.00000000 0.00000000 5.16100000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.59700000 1.00000000 0.00000000 10.44800000 0.00000000 1.00000000 a 16 $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SULFUR Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 727800.00000 0.00002360 -0.00000652 0.00000189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109000.00000 0.00018348 -0.00005066 0.00001469 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24800.00000 0.00096428 -0.00026683 0.00007755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7014.00000000 0.00406537 -0.00112601 0.00032651 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2278.00000000 0.01469730 -0.00411186 0.00119686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 814.70000000 0.04650810 -0.01324540 0.00384799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 313.40000000 0.12550800 -0.03770040 0.01105390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 127.70000000 0.26843300 -0.08985540 0.02646450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.48000000 0.38480900 -0.16709800 0.05087710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.85000000 0.26537200 -0.16935400 0.05300300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.42800000 0.04373260 0.12782400 -0.04255180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.29000000 -0.00378807 0.56486200 -0.25085300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.90900000 0.00218083 0.43176700 -0.33315200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62700000 -0.00083694 0.03893980 0.26379600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28730000 0.00044809 -0.00730260 0.66684900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11720000 -0.00012529 0.00192327 0.28845100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 17.59900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.18600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.79500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1546.00000000 0.00044118 -0.00011311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 366.40000000 0.00377571 -0.00095858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118.40000000 0.01983600 -0.00513471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.53000000 0.07420630 -0.01926410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.38000000 0.19732700 -0.05359800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.96500000 0.35185100 -0.09603330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.54100000 0.37868700 -0.11818300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.59100000 0.17093100 0.00923194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62050000 0.01515870 0.35884100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24200000 0.00006720 0.52581800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09014000 0.00040549 0.24887200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 18.12700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 8.21900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.72600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.20300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 27.41700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 10.89300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.31900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.33500000 1.00000000 0.00000000 0.00000000 0.00000000 0.86900000 0.00000000 1.00000000 0.00000000 0.00000000 16.53500000 0.00000000 0.00000000 1.00000000 0.00000000 6.00800000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.68300000 1.00000000 0.00000000 12.51800000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ CHLORINE Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 834900.00000 0.00002317 -0.00000650 0.00000197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 125000.00000 0.00018015 -0.00005049 0.00001526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28430.00000 0.00094778 -0.00026611 0.00008061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8033.00000000 0.00400139 -0.00112499 0.00033996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2608.00000000 0.01446290 -0.00410497 0.00124551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 933.90000000 0.04565860 -0.01319870 0.00399612 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 360.00000000 0.12324800 -0.03753420 0.01147510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 147.00000000 0.26436900 -0.08972330 0.02755040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62.88000000 0.38298900 -0.16767100 0.05329170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.60000000 0.27093400 -0.17476300 0.05712460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.08000000 0.04714040 0.11490900 -0.03952010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.07500000 -0.00371766 0.56361800 -0.26434300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.27800000 0.00219158 0.44160600 -0.34929100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77750000 -0.00084985 0.04266970 0.26967100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35270000 0.00042466 -0.00667229 0.67607300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14310000 -0.00012002 0.00190729 0.28467900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 20.68900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 10.88000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 5.72200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1703.00000000 0.00047404 -0.00012827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 403.60000000 0.00406412 -0.00109356 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 130.30000000 0.02133550 -0.00583429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.05000000 0.07946110 -0.02192580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.26000000 0.20892700 -0.06013850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.78700000 0.36494500 -0.10692900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.91900000 0.37172500 -0.12245400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.76500000 0.14629200 0.03836190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72070000 0.01079060 0.38525600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28390000 0.00117004 0.50726500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10600000 0.00033941 0.22721800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 20.78400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.37900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.23200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.25400000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.55100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 32.25500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 12.88800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 5.14900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.42300000 1.00000000 0.00000000 0.00000000 0.00000000 1.08900000 0.00000000 1.00000000 0.00000000 0.00000000 19.10700000 0.00000000 0.00000000 1.00000000 0.00000000 6.95000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.82700000 1.00000000 0.00000000 14.78200000 0.00000000 1.00000000 a 18 $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ARGON Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 950600.00000 0.00002275 -0.00000646 0.00000202 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142300.00000 0.00017694 -0.00005023 0.00001569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32360.00000 0.00093128 -0.00026480 0.00008286 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9145.00000000 0.00392860 -0.00111895 0.00034926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2970.00000000 0.01420640 -0.00408276 0.00127976 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1064.00000000 0.04481140 -0.01312160 0.00410365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 410.80000000 0.12100100 -0.03728550 0.01177890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168.00000000 0.26057900 -0.08947090 0.02838680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.99000000 0.38136400 -0.16805400 0.05524060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.67000000 0.27605800 -0.17959400 0.06074920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.89000000 0.05051790 0.10295300 -0.03620120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.92900000 -0.00359866 0.56263000 -0.27539800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.67800000 0.00218798 0.45035500 -0.36284500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.94160000 -0.00086236 0.04606070 0.27311800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.42390000 0.00040523 -0.00603691 0.68289900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17140000 -0.00011616 0.00188744 0.28341700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 24.02400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 12.70600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 6.72000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1890.00000000 0.00049575 -0.00013886 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 447.80000000 0.00425172 -0.00118870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.60000000 0.02232770 -0.00632553 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.46000000 0.08308780 -0.02388130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.51000000 0.21711000 -0.06492380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.77400000 0.37450700 -0.11544400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.36800000 0.36644500 -0.12365100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95900000 0.12924500 0.06490550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.82600000 0.00692249 0.40363300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32970000 0.00083615 0.49059200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12420000 -0.00015267 0.20852800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 23.62700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 10.65400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.80400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.31100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.87300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 37.36400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 15.01300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 6.03200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.54300000 1.00000000 0.00000000 0.00000000 0.00000000 1.32500000 0.00000000 1.00000000 0.00000000 0.00000000 21.88400000 0.00000000 0.00000000 1.00000000 0.00000000 7.96800000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 1.00700000 1.00000000 0.00000000 17.24300000 0.00000000 1.00000000 ergo-3.8/basis/Huckel0000755000175000017500000020045513427502153011513 00000000000000$ Basis = Huckel (STO-3G exponents) $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $ Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Rh Rh Pd Ag Cd $ $ NOTES $ aug 99 -- hjaaj: $ 1) removed functions for which Huckel parameter is not defined in herbas.F $ (i.e. removed last p for Li, Be, Na, Mg, K, CA) $ 2) 19 .le. Z .le. 30 changed from 3p to 2p because HUCFUN only works with 2p $ A 1 $ HYDROGEN (3S) -> [1S] $ S-TYPE FUNCTIONS 3 1 0 3.4252509 .2769343597 0.6239137 .2678388414 0.1688554 .0834736694 A 2 $ HELIUM (3S) -> [1S] $ S-TYPE FUNCTIONS 3 1 0 6.3624214 .4406303147 1.1589230 .4261584477 0.3136498 .1328149766 A 3 $ LITHIUM (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 16.119575 .8848562878 -.2198590653 2.936201 .8557944579 -.2126381111 .794651 .2667137529 -.0662700116 .636290 .0000000000 -.0523018837 .147860 .0000000000 .0699580152 .048089 .0000000000 .0527983625 $ P-TYPE FUNCTIONS $hj 3 1 0 $hj .636290 .1262990625 $hj .147860 .0794202812 $hj .048089 .0125815088 A 4 $ BERYLLIUM (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 30.1678710 1.415846093 -.3804720590 5.4951153 1.369344659 -.3679760001 1.4871927 .4267649290 -.1146820492 1.3148331 .0000000000 -.0905860239 0.3055389 .0000000000 .1211661146 0.0993707 .0000000000 .0914458505 $ P-TYPE FUNCTIONS $hj 3 1 0 $hj 1.3148331 .3129102802 $hj 0.3055389 .1967663589 $hj 0.0993707 .0311710838 A 5 $ BORON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 48.7911130 2.0305472299-.5678662691 8.8873622 1.9638568460-.5492155236 2.4052670 .6120483902 -.1711664869 2.2369561 .0000000000 -.1353202055 0.5198205 .0000000000 .1810017097 0.1690618 .0000000000 .1366047135 $ P-TYPE FUNCTIONS 3 1 0 2.2369561 .6079996655 0.5198205 .3823265274 0.1690618 .0605669627 A 6 $ CARBON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 71.6168370 2.707814454-.694272788 13.0450960 2.618880156-.671470390 3.5305122 0.816190576-.209267997 2.9412494 0.00000000 -.165193156 0.6834831 0.00000000 .220959190 0.2222899 0.00000000 .166761186 $ P-TYPE FUNCTIONS 3 1 0 2.9412494 .8560445069 0.6834831 .5383037696 0.2222899 .0852763521 A 7 $ NITROGEN (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 99.1061690 3.4548807944-.8354310263 18.0523120 3.3414101643-.8079924863 4.8856602 1.0413716090-.2518159682 3.7804559 .0000000000-.1987310649 0.8784966 .0000000000 .2658188432 0.2857144 .0000000000 .2006174658 $ P-TYPE FUNCTIONS 3 1 0 3.7804559 1.1715524612 0.8784966 .7367035994 0.2857144 .1167062468 A 8 $ OXYGEN (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 130.7093200 4.2519432829-1.0358898087 23.8088610 4.1122937184-1.0018673510 6.4436083 1.2816225326 -.3122383418 5.0331513 .0000000000 -.2464156866 1.1695961 .0000000000 .3296008841 0.3803890 .0000000000 .2487547256 $ P-TYPE FUNCTIONS 3 1 0 5.0331513 1.6754501181 1.1695961 1.0535680080 0.3803890 .1669028981 A 9 $ FLUORINE (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 166.6791300 5.1023291208-1.2502246181 30.3608120 4.9347505319-1.2091628064 8.2168207 1.5379462118 -.3768432357 6.4648032 .0000000000 -.2974029772 1.5022812 .0000000000 .3978005021 0.4885885 .0000000000 .3002259836 $ P-TYPE FUNCTIONS 3 1 0 6.4648032 2.2910030096 1.5022812 1.4406441809 0.4885885 .2282222566 A 10 $ NEON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 207.0156100 6.0028829242-1.5023383989 37.7081510 5.8057268056-1.4529962392 10.2052970 1.8093914228 -.4528354538 8.2463151 .0000000000 -.3574001329 1.9162662 .0000000000 .4780515354 0.6232293 .0000000000 .3607926471 $ P-TYPE FUNCTIONS 3 1 0 8.2463151 3.1056780284 1.9162662 1.9529336423 0.6232293 .3093775326 A 11 $ SODIUM (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 250.7724000 6.9313415862-2.009993865 .8719242836 45.6785100 6.7036890895-1.943977767 .8432868636 12.362390 2.0892501095 -.605853838 .2628160627 12.040190 .0000000000 -.479484893 .2495432501 2.797882 .0000000000 .641351664-.3337852368 .909958 .0000000000 .484037108-.2519124060 1.478740 .0000000000 .000000000-.2366777985 .412565 .0000000000 .000000000 .0933287662 .161475 .0000000000 .000000000 .1843233096 $ P-TYPE FUNCTIONS $hj 6 2 0 3 1 0 12.040190 4.9845107546-2.594911323 2.797882 3.1344021896-1.631754075 .909958 .4965411969 -.258496859 $hj 1.478740 .0000000000 .027745644 $hj .412565 .0000000000 .316242634 $hj .161475 .0000000000 .075995982 A 12 $ MAGNESIUM (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 299.237400 7.9135145850-2.388741025 .7936555844 54.506470 7.6536035535-2.310285348 .7675888046 14.751580 2.3852972662 -.720016040 .2392242379 15.121820 .0000000000 -.570696972 .2251457525 3.513987 .0000000000 .763355588-.3011515337 1.142857 .0000000000 .576114973-.2272832092 1.395448 .0000000000 .000000000-.2160701546 .389326 .0000000000 .000000000 .0852024686 .152380 .0000000000 .000000000 .1682744388 $ P-TYPE FUNCTIONS $hj 6 2 0 3 1 0 15.121820 6.6272898475-2.639543921 3.513987 4.1674288142-1.659820477 1.142857 .6601893151 -.262942882 $hj 1.395448 .0000000000 .024638728 $hj .389326 .0000000000 .280829604 $hj .152380 .0000000000 .067486229 A 13 $ ALUMINUM (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 351.421500 8.9274772265-2.829043991.7559744475 64.011860 8.6342626850-2.736126719.7311451822 17.324110 2.6909263290-.8527323866.2278663382 18.899400 .0000000000-.6774576678.2143616889 4.391813 .0000000000 .9061566596-.286726804 1.428354 .0000000000 .6838892308-.216396769 1.395448 .0000000000 .0000000000-.210807420 .389326 .0000000000 .0000000000.0831272259 .152380 .0000000000 .0000000000.1641758450 $ P-TYPE FUNCTIONS 6 2 0 18.899400 8.7577166095-2.817650559 4.391813 5.5070977333-1.771817667 1.428354 .8724156072-.2806853011 1.395448 .0000000000 .0240455371 .389326 .0000000000 .2740684727 .152380 .0000000000 .0658614600 A 14 $ SILICON (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 407.797400 9.9813817173-3.303823919.7612250154 74.280800 9.6535527023-3.195312956.7362233018 20.103380 3.0086054665-.9958443614.2294497703 23.193660 .0000000000-.7931752263.2164970047 5.389699 .00000000001.0609375397-.289582670 1.752901 .0000000000 .8007057389-.218552457 1.478740 .0000000000 .0000000000-.217592914 .412565 .0000000000 .0000000000.0858030550 .161475 .0000000000 .0000000000.1694601109 $ P-TYPE FUNCTIONS 6 2 0 23.193660 11.312078382-3.153280830 5.389699 7.1133397886-1.982867978 1.752901 1.1268737805-.3141199495 1.478740 .0000000000.0255486763 .412565 .0000000000.2912017735 .161475 .0000000000.0699784353 A 15 $ PHOSPHORUS (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 468.365500 11.073782809-3.813390065.8572036206 85.313340 10.710073578-3.688142425.8290494772 23.089230 3.3378784643-1.149438525.2583797745 28.032650 .0000000000-.9180142306.2448131252 6.514173 .00000000001.2279198501-.3274577735 2.118615 .0000000000 .9267296388-.2471373227 1.743103 .0000000000 .0000000000-.2457735082 .486321 .0000000000 .0000000000.0969153640 .190343 .0000000000 .0000000000.1914071240 $ P-TYPE FUNCTIONS 6 2 0 28.032650 14.335439428-3.898588369 6.514173 9.0145083240-2.451536800 2.118615 1.4280506480-.3883649102 1.743103 .0000000000 .0313257586 .486321 .0000000000 .3570478917 .190343 .0000000000 .0858020973 A 16 $ SULFUR (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 533.125600 12.203366582-4.346484983.9569050683 97.109480 11.802557998-4.203728599.9254763832 26.281620 3.6783470883-1.310120472.2884309791 33.329750 .0000000000-1.049120484.2743608222 7.745106 .00000000001.4032857185-.3669803703 2.518953 .00000000001.0590808028-.2769655959 2.029194 .0000000000 .0000000000-.2750958096 .566140 .0000000000 .0000000000.1084780228 .221583 .0000000000 .0000000000.2142428124 $ P-TYPE FUNCTIONS 6 2 0 33.329750 17.797986956-4.740152516 7.745106 11.191856644-2.980736392 2.518953 1.7729791762-.4721990033 2.029194 .0000000000 .0378259160 .566140 .0000000000 .4311364121 .221583 .0000000000 .1036059083 A 17 $ CHLORINE (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 601.345500 13.356736900-4.890145215 .9621637353 109.535800 12.918045296-4.729532211 .9305622181 29.644810 4.0260107422-1.473996030 .2900170575 38.960430 .0000000000-1.183175719 .2768411308 9.053550 .00000000001.5825953205-.3702978950 2.944501 .00000000001.1944086651-.2794694315 2.129386 .0000000000 .0000000000-.2833906331 .594093 .0000000000 .0000000000 .1117488609 .232524 .0000000000 .0000000000 .2207029657 $ P-TYPE FUNCTIONS 6 2 0 38.960430 21.632687991-5.173325318 9.053550 13.603214850-3.253125817 2.944501 2.1549796967-.5153502435 2.129386 .0000000000 .0399161285 .594093 .0000000000 .4549601653 .232524 .0000000000 .1093312046 A 18 $ ARGON (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 674.446300 14.556864800-5.4669449911.1471750119 122.851200 14.078756112-5.2873875151.1094969578 33.248500 4.3877559357-1.647856229 .3457835212 45.164250 .0000000000-1.325909831 .3311774400 10.495180 .00000000001.7735137658-.4429771430 3.413366 .00000000001.3384980898-.3343216564 2.621366 .0000000000 .0000000000-.3324032922 .731354 .0000000000 .0000000000 .1310759105 .286247 .0000000000 .0000000000 .2588736888 $ P-TYPE FUNCTIONS 6 2 0 45.164250 26.021018872-6.608583708 10.495180 16.362711601-4.155653929 3.413366 2.5921319645-.6583262997 2.621366 .0000000000 .0519381659 .731354 .0000000000 .5919860774 .286247 .0000000000 .1422598000 A 19 $ POTASSIUM (12S,9P) -> [4S,3P] $ S-TYPE FUNCTIONS 12 4 0 771.5104000 0.15432897 0.00000000 0.00000000 0.00000000 140.5315000 0.53532814 0.00000000 0.00000000 0.00000000 38.0333300 0.44463454 0.00000000 0.00000000 0.00000000 52.4020400 0.00000000 -0.09996723 0.00000000 0.00000000 12.1771100 0.00000000 0.39951283 0.00000000 0.00000000 3.9603730 0.00000000 0.70011547 0.00000000 0.00000000 3.6515840 0.00000000 0.00000000 -0.21962037 0.00000000 0.1018780 0.00000000 0.00000000 0.22559543 0.00000000 0.3987450 0.00000000 0.00000000 0.90039843 0.00000000 0.5039820 0.00000000 0.00000000 0.00000000 -0.30884412 0.1860010 0.00000000 0.00000000 0.00000000 0.01960641 0.0821401 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS $hj 9 2 0 6 2 0 52.4020400 0.15591628 0.00000000 0.00000000 12.1771100 0.60768372 0.00000000 0.00000000 3.9603730 0.39195739 0.00000000 0.00000000 3.6515840 0.00000000 0.01058760 0.00000000 0.1018780 0.00000000 0.59516701 0.00000000 0.3987450 0.00000000 0.46200101 0.00000000 $hj 0.5039820 0.00000000 0.00000000 -0.12154686 $hj 0.1860010 0.00000000 0.00000000 0.57152276 $hj 0.0821401 0.00000000 0.00000000 0.54989495 A 20 $ CALCIUM (12S,9P) -> [4S,3P] $ S-TYPE FUNCTIONS 12 4 0 854.0324951 0.15432897 0.00000000 0.00000000 0.00000000 155.5630851 0.53532814 0.00000000 0.00000000 0.00000000 42.1014418 0.44463454 0.00000000 0.00000000 0.00000000 59.5602994 0.00000000 -0.09996723 0.00000000 0.00000000 13.8405327 0.00000000 0.39951283 0.00000000 0.00000000 4.5013708 0.00000000 0.70011547 0.00000000 0.00000000 4.3747063 0.00000000 0.00000000 -0.21962037 0.00000000 1.2205319 0.00000000 0.00000000 0.22559543 0.00000000 0.4777079 0.00000000 0.00000000 0.90039843 0.00000000 0.4558490 0.00000000 0.00000000 0.00000000 -0.30884412 0.1682369 0.00000000 0.00000000 0.00000000 0.01960641 0.0742952 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS $hj 9 2 0 6 2 0 59.5602994 0.15591628 0.00000000 0.00000000 13.8405327 0.60768372 0.00000000 0.00000000 4.5013708 0.39195739 0.00000000 0.00000000 4.3747063 0.00000000 0.01058760 0.00000000 1.2205319 0.00000000 0.59516701 0.00000000 0.4777079 0.00000000 0.46200101 0.00000000 $hj 0.4558490 0.00000000 0.00000000 -0.12154686 $hj 0.1682369 0.00000000 0.00000000 0.57152276 $hj 0.0742952 0.00000000 0.00000000 0.54989495 a 21 $ SCANDIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 941.6624250 0.15432897 0.00000000 0.00000000 0.00000000 171.5249862 0.53532814 0.00000000 0.00000000 0.00000000 46.4213552 0.44463454 0.00000000 0.00000000 0.00000000 67.1766877 0.00000000 -0.09996723 0.00000000 0.00000000 15.6104175 0.00000000 0.39951283 0.00000000 0.00000000 5.0769923 0.00000000 0.70011547 0.00000000 0.00000000 4.6981592 0.00000000 0.00000000 -0.22776350 0.00000000 1.4330883 0.00000000 0.00000000 0.21754360 0.00000000 0.5529300 0.00000000 0.00000000 0.91667696 0.00000000 0.6309328 0.00000000 0.00000000 0.00000000 -0.30884412 0.2328539 0.00000000 0.00000000 0.00000000 0.01960641 0.1028307 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 67.1766877 0.15591628 0.00000000 0.00000000 15.6104175 0.60768372 0.00000000 0.00000000 5.0769923 0.39195739 0.00000000 0.00000000 4.6981592 0.00000000 0.00495151 0.00000000 1.4330883 0.00000000 0.57776647 0.00000000 0.5529300 0.00000000 0.48464604 0.00000000 0.6309328 0.00000000 0.00000000 -0.12154686 0.2328539 0.00000000 0.00000000 0.57152276 0.1028307 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 0.5517001 0.21976795 0.1682861 0.65554736 0.0649300 0.28657326 a 22 $ TITANIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1033.5712450 0.15432897 0.00000000 0.00000000 0.00000000 188.2662926 0.53532814 0.00000000 0.00000000 0.00000000 50.9522060 0.44463454 0.00000000 0.00000000 0.00000000 75.2512046 0.00000000 -0.09996723 0.00000000 0.00000000 17.4867616 0.00000000 0.39951283 0.00000000 0.00000000 5.6872376 0.00000000 0.70011547 0.00000000 0.00000000 5.3955355 0.00000000 0.00000000 -0.22776350 0.00000000 1.6458103 0.00000000 0.00000000 0.21754360 0.00000000 0.6350048 0.00000000 0.00000000 0.91667696 0.00000000 0.7122640 0.00000000 0.00000000 0.00000000 -0.30884412 0.2628702 0.00000000 0.00000000 0.00000000 0.01960641 0.1160863 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 75.2512046 0.15591628 0.00000000 0.00000000 17.4867616 0.60768372 0.00000000 0.00000000 5.6872376 0.39195739 0.00000000 0.00000000 5.3955355 0.00000000 0.00495151 0.00000000 1.6458103 0.00000000 0.57776647 0.00000000 0.6350048 0.00000000 0.48464604 0.00000000 0.7122640 0.00000000 0.00000000 -0.12154686 0.2628702 0.00000000 0.00000000 0.57152276 0.1160863 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 1.6459812 0.21976795 0.5020767 0.65554736 0.1937168 0.28657326 a 23 $ VANADIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1130.7625170 0.15432897 0.00000000 0.00000000 0.00000000 205.9698041 0.53532814 0.00000000 0.00000000 0.00000000 55.7434671 0.44463454 0.00000000 0.00000000 0.00000000 83.7838501 0.00000000 -0.09996723 0.00000000 0.00000000 19.4695649 0.00000000 0.39951283 0.00000000 0.00000000 6.3321068 0.00000000 0.70011547 0.00000000 0.00000000 6.1411513 0.00000000 0.00000000 -0.22776350 0.00000000 1.8732469 0.00000000 0.00000000 0.21754360 0.00000000 0.7227569 0.00000000 0.00000000 0.91667696 0.00000000 0.7122640 0.00000000 0.00000000 0.00000000 -0.30884412 0.2628702 0.00000000 0.00000000 0.00000000 0.01960641 0.1160863 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 83.7838501 0.15591628 0.00000000 0.00000000 19.4695649 0.60768372 0.00000000 0.00000000 6.3321068 0.39195739 0.00000000 0.00000000 6.1411513 0.00000000 0.00495151 0.00000000 1.8732469 0.00000000 0.57776647 0.00000000 0.7227569 0.00000000 0.48464604 0.00000000 0.7122640 0.00000000 0.00000000 -0.12154686 0.2628702 0.00000000 0.00000000 0.57152276 0.1160863 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 2.9648179 0.21976795 0.9043640 0.65554736 0.3489317 0.28657326 a 24 $ CHROMIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1232.3204500 0.15432897 0.00000000 0.00000000 0.00000000 224.4687082 0.53532814 0.00000000 0.00000000 0.00000000 60.7499925 0.44463454 0.00000000 0.00000000 0.00000000 92.7746242 0.00000000 -0.09996723 0.00000000 0.00000000 21.5588275 0.00000000 0.39951283 0.00000000 0.00000000 7.0115998 0.00000000 0.70011547 0.00000000 0.00000000 6.8994881 0.00000000 0.00000000 -0.22776350 0.00000000 2.1045638 0.00000000 0.00000000 0.21754360 0.00000000 0.8120061 0.00000000 0.00000000 0.91667696 0.00000000 0.7547781 0.00000000 0.00000000 0.00000000 -0.30884412 0.2785606 0.00000000 0.00000000 0.00000000 0.01960641 0.1230153 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 92.7746242 0.15591628 0.00000000 0.00000000 21.5588275 0.60768372 0.00000000 0.00000000 7.0115998 0.39195739 0.00000000 0.00000000 6.8994881 0.00000000 0.00495151 0.00000000 2.1045638 0.00000000 0.57776647 0.00000000 0.8120061 0.00000000 0.48464604 0.00000000 0.7547781 0.00000000 0.00000000 -0.12154686 0.2785606 0.00000000 0.00000000 0.57152276 0.1230153 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 4.2414792 0.21976795 1.2937864 0.65554736 0.4991830 0.28657326 a 25 $ MANGANESE (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1337.1532660 0.15432897 0.00000000 0.00000000 0.00000000 243.5641365 0.53532814 0.00000000 0.00000000 0.00000000 65.9179606 0.44463454 0.00000000 0.00000000 0.00000000 102.0220021 0.00000000 -0.09996723 0.00000000 0.00000000 23.7077192 0.00000000 0.39951283 0.00000000 0.00000000 7.7104861 0.00000000 0.70011547 0.00000000 0.00000000 7.7019609 0.00000000 0.00000000 -0.22776350 0.00000000 2.3493436 0.00000000 0.00000000 0.21754360 0.00000000 0.9064498 0.00000000 0.00000000 0.91667696 0.00000000 0.6709823 0.00000000 0.00000000 0.00000000 -0.30884412 0.2476347 0.00000000 0.00000000 0.00000000 0.01960641 0.1093581 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 102.0220021 0.15591628 0.00000000 0.00000000 23.7077192 0.60768372 0.00000000 0.00000000 7.7104861 0.39195739 0.00000000 0.00000000 7.7019609 0.00000000 0.00495151 0.00000000 2.3493436 0.00000000 0.57776647 0.00000000 0.9064498 0.00000000 0.48464604 0.00000000 0.6709823 0.00000000 0.00000000 -0.12154686 0.2476347 0.00000000 0.00000000 0.57152276 0.1093581 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 5.4269505 0.21976795 1.6553929 0.65554736 0.6387020 0.28657326 a 26 $ IRON (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1447.4004110 0.15432897 0.00000000 0.00000000 0.00000000 263.6457916 0.53532814 0.00000000 0.00000000 0.00000000 71.3528402 0.44463454 0.00000000 0.00000000 0.00000000 111.9194891 0.00000000 -0.09996723 0.00000000 0.00000000 26.0076824 0.00000000 0.39951283 0.00000000 0.00000000 8.4585055 0.00000000 0.70011547 0.00000000 0.00000000 8.5485698 0.00000000 0.00000000 -0.22776350 0.00000000 2.6075863 0.00000000 0.00000000 0.21754360 0.00000000 1.0060878 0.00000000 0.00000000 0.91667696 0.00000000 0.5921157 0.00000000 0.00000000 0.00000000 -0.30884412 0.2185279 0.00000000 0.00000000 0.00000000 0.01960641 0.0965042 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 111.9194891 0.15591628 0.00000000 0.00000000 26.0076824 0.60768372 0.00000000 0.00000000 8.4585055 0.39195739 0.00000000 0.00000000 8.5485698 0.00000000 0.00495151 0.00000000 2.6075863 0.00000000 0.57776647 0.00000000 1.0060878 0.00000000 0.48464604 0.00000000 0.5921157 0.00000000 0.00000000 -0.12154686 0.2185279 0.00000000 0.00000000 0.57152276 0.0965042 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 6.4118035 0.21976795 1.9558044 0.65554736 0.7546102 0.28657326 a 27 $ COBALT (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1557.2987040 0.15432897 0.00000000 0.00000000 0.00000000 283.6639029 0.53532814 0.00000000 0.00000000 0.00000000 76.7705223 0.44463454 0.00000000 0.00000000 0.00000000 121.8344741 0.00000000 -0.09996723 0.00000000 0.00000000 28.3117116 0.00000000 0.39951283 0.00000000 0.00000000 9.2078473 0.00000000 0.70011547 0.00000000 0.00000000 9.4808517 0.00000000 0.00000000 -0.22776350 0.00000000 2.8919620 0.00000000 0.00000000 0.21754360 0.00000000 1.1158088 0.00000000 0.00000000 0.91667696 0.00000000 0.5921157 0.00000000 0.00000000 0.00000000 -0.30884412 0.2185279 0.00000000 0.00000000 0.00000000 0.01960641 0.0965042 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 121.8344741 0.15591628 0.00000000 0.00000000 28.3117116 0.60768372 0.00000000 0.00000000 9.2078473 0.39195739 0.00000000 0.00000000 9.4808517 0.00000000 0.00495151 0.00000000 2.8919620 0.00000000 0.57776647 0.00000000 1.1158088 0.00000000 0.48464604 0.00000000 0.5921157 0.00000000 0.00000000 -0.12154686 0.2185279 0.00000000 0.00000000 0.57152276 0.0965042 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 7.6645274 0.21976795 2.3379252 0.65554736 0.9020442 0.28657326 a 28 $ NICKEL (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1679.7710280 0.15432897 0.00000000 0.00000000 0.00000000 305.9723896 0.53532814 0.00000000 0.00000000 0.00000000 82.8080694 0.44463454 0.00000000 0.00000000 0.00000000 132.8588899 0.00000000 -0.09996723 0.00000000 0.00000000 30.8735488 0.00000000 0.39951283 0.00000000 0.00000000 10.0410363 0.00000000 0.70011547 0.00000000 0.00000000 10.3307434 0.00000000 0.00000000 -0.22776350 0.00000000 3.1512060 0.00000000 0.00000000 0.21754360 0.00000000 1.2158332 0.00000000 0.00000000 0.91667696 0.00000000 0.6309328 0.00000000 0.00000000 0.00000000 -0.30884412 0.2328539 0.00000000 0.00000000 0.00000000 0.01960641 0.1028307 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 132.8588899 0.15591628 0.00000000 0.00000000 30.8735488 0.60768372 0.00000000 0.00000000 10.0410363 0.39195739 0.00000000 0.00000000 10.3307434 0.00000000 0.00495151 0.00000000 3.1512060 0.00000000 0.57776647 0.00000000 1.2158332 0.00000000 0.48464604 0.00000000 0.6309328 0.00000000 0.00000000 -0.12154686 0.2328539 0.00000000 0.00000000 0.57152276 0.1028307 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 8.6277228 0.21976795 2.6317304 0.65554736 1.0154034 0.28657326 a 29 $ COPPER (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1801.8067300 0.15432897 0.00000000 0.00000000 0.00000000 328.2013450 0.53532814 0.00000000 0.00000000 0.00000000 88.8240923 0.44463454 0.00000000 0.00000000 0.00000000 144.1212184 0.00000000 -0.09996723 0.00000000 0.00000000 33.4906717 0.00000000 0.39951283 0.00000000 0.00000000 10.8922059 0.00000000 0.70011547 0.00000000 0.00000000 11.3077540 0.00000000 0.00000000 -0.22776350 0.00000000 3.4492254 0.00000000 0.00000000 0.21754360 0.00000000 1.3308184 0.00000000 0.00000000 0.91667696 0.00000000 0.6309328 0.00000000 0.00000000 0.00000000 -0.30884412 0.2328539 0.00000000 0.00000000 0.00000000 0.01960641 0.1028307 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 144.1212184 0.15591628 0.00000000 0.00000000 33.4906717 0.60768372 0.00000000 0.00000000 10.8922059 0.39195739 0.00000000 0.00000000 11.3077540 0.00000000 0.00495151 0.00000000 3.4492254 0.00000000 0.57776647 0.00000000 1.3308184 0.00000000 0.48464604 0.00000000 0.6309328 0.00000000 0.00000000 -0.12154686 0.2328539 0.00000000 0.00000000 0.57152276 0.1028307 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 9.6479119 0.21976795 2.9429207 0.65554736 1.1354703 0.28657326 a 30 $ ZINC (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1929.4323010 0.15432897 0.00000000 0.00000000 0.00000000 351.4485021 0.53532814 0.00000000 0.00000000 0.00000000 95.1156802 0.44463454 0.00000000 0.00000000 0.00000000 155.8416755 0.00000000 -0.09996723 0.00000000 0.00000000 36.2142539 0.00000000 0.39951283 0.00000000 0.00000000 11.7779993 0.00000000 0.70011547 0.00000000 0.00000000 12.2815274 0.00000000 0.00000000 -0.22776350 0.00000000 3.7462573 0.00000000 0.00000000 0.21754360 0.00000000 1.4454225 0.00000000 0.00000000 0.91667696 0.00000000 0.8897139 0.00000000 0.00000000 0.00000000 -0.30884412 0.3283604 0.00000000 0.00000000 0.00000000 0.01960641 0.1450074 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 2 0 155.8416755 0.15591628 0.00000000 0.00000000 36.2142539 0.60768372 0.00000000 0.00000000 11.7779993 0.39195739 0.00000000 0.00000000 12.2815274 0.00000000 0.00495151 0.00000000 3.7462573 0.00000000 0.57776647 0.00000000 1.4454225 0.00000000 0.48464604 0.00000000 0.8897139 0.00000000 0.00000000 -0.12154686 0.3283604 0.00000000 0.00000000 0.57152276 0.1450074 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 10.9473708 0.21976795 3.3392970 0.65554736 1.2884046 0.28657326 a 31 $ GALLIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2061.4245320 0.15432897 0.00000000 0.00000000 0.00000000 375.4910517 0.53532814 0.00000000 0.00000000 0.00000000 101.6225324 0.44463454 0.00000000 0.00000000 0.00000000 167.7618680 0.00000000 -0.09996723 0.00000000 0.00000000 38.9842503 0.00000000 0.39951283 0.00000000 0.00000000 12.6788881 0.00000000 0.70011547 0.00000000 0.00000000 12.6150552 0.00000000 0.00000000 -0.22776350 0.00000000 3.8479939 0.00000000 0.00000000 0.21754360 0.00000000 1.4846757 0.00000000 0.00000000 0.91667696 0.00000000 0.7985244 0.00000000 0.00000000 0.00000000 -0.30884412 0.2947057 0.00000000 0.00000000 0.00000000 0.01960641 0.1301452 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 167.7618680 0.15591628 0.00000000 0.00000000 38.9842503 0.60768372 0.00000000 0.00000000 12.6788881 0.39195739 0.00000000 0.00000000 12.6150552 0.00000000 0.00495151 0.00000000 3.8479939 0.00000000 0.57776647 0.00000000 1.4846757 0.00000000 0.48464604 0.00000000 0.7985244 0.00000000 0.00000000 -0.12154686 0.2947057 0.00000000 0.00000000 0.57152276 0.1301452 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 12.6150552 0.21976795 3.8479939 0.65554736 1.4846757 0.28657326 a 32 $ GERMANIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2196.3842290 0.15432897 0.00000000 0.00000000 0.00000000 400.0741292 0.53532814 0.00000000 0.00000000 0.00000000 108.2756726 0.44463454 0.00000000 0.00000000 0.00000000 180.3890380 0.00000000 -0.09996723 0.00000000 0.00000000 41.9185330 0.00000000 0.39951283 0.00000000 0.00000000 13.6332079 0.00000000 0.70011547 0.00000000 0.00000000 14.1966562 0.00000000 0.00000000 -0.22776350 0.00000000 4.3304326 0.00000000 0.00000000 0.21754360 0.00000000 1.6708155 0.00000000 0.00000000 0.91667696 0.00000000 0.9858326 0.00000000 0.00000000 0.00000000 -0.30884412 0.3638342 0.00000000 0.00000000 0.00000000 0.01960641 0.1606730 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 180.3890380 0.15591628 0.00000000 0.00000000 41.9185330 0.60768372 0.00000000 0.00000000 13.6332079 0.39195739 0.00000000 0.00000000 14.1966562 0.00000000 0.00495151 0.00000000 4.3304326 0.00000000 0.57776647 0.00000000 1.6708155 0.00000000 0.48464604 0.00000000 0.9858326 0.00000000 0.00000000 -0.12154686 0.3638342 0.00000000 0.00000000 0.57152276 0.1606730 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 14.1966562 0.21976795 4.3304326 0.65554736 1.6708155 0.28657326 a 33 $ ARSENIC (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2337.0656730 0.15432897 0.00000000 0.00000000 0.00000000 425.6994298 0.53532814 0.00000000 0.00000000 0.00000000 115.2108790 0.44463454 0.00000000 0.00000000 0.00000000 193.1970535 0.00000000 -0.09996723 0.00000000 0.00000000 44.8948404 0.00000000 0.39951283 0.00000000 0.00000000 14.6011955 0.00000000 0.70011547 0.00000000 0.00000000 15.8716358 0.00000000 0.00000000 -0.22776350 0.00000000 4.8413548 0.00000000 0.00000000 0.21754360 0.00000000 1.8679452 0.00000000 0.00000000 0.91667696 0.00000000 1.1076815 0.00000000 0.00000000 0.00000000 -0.30884412 0.4088041 0.00000000 0.00000000 0.00000000 0.01960641 0.1805322 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 193.1970535 0.15591628 0.00000000 0.00000000 44.8948404 0.60768372 0.00000000 0.00000000 14.6011955 0.39195739 0.00000000 0.00000000 15.8716358 0.00000000 0.00495151 0.00000000 4.8413548 0.00000000 0.57776647 0.00000000 1.8679452 0.00000000 0.48464604 0.00000000 1.1076815 0.00000000 0.00000000 -0.12154686 0.4088041 0.00000000 0.00000000 0.57152276 0.1805322 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 15.8716358 0.21976795 4.8413548 0.65554736 1.8679452 0.28657326 a 34 $ SELENIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2480.6268140 0.15432897 0.00000000 0.00000000 0.00000000 451.8492708 0.53532814 0.00000000 0.00000000 0.00000000 122.2880464 0.44463454 0.00000000 0.00000000 0.00000000 206.1578780 0.00000000 -0.09996723 0.00000000 0.00000000 47.9066573 0.00000000 0.39951283 0.00000000 0.00000000 15.5807318 0.00000000 0.70011547 0.00000000 0.00000000 17.6399941 0.00000000 0.00000000 -0.22776350 0.00000000 5.3807605 0.00000000 0.00000000 0.21754360 0.00000000 2.0760647 0.00000000 0.00000000 0.91667696 0.00000000 1.2146443 0.00000000 0.00000000 0.00000000 -0.30884412 0.4482801 0.00000000 0.00000000 0.00000000 0.01960641 0.1979652 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 206.1578780 0.15591628 0.00000000 0.00000000 47.9066573 0.60768372 0.00000000 0.00000000 15.5807318 0.39195739 0.00000000 0.00000000 17.6399941 0.00000000 0.00495151 0.00000000 5.3807605 0.00000000 0.57776647 0.00000000 2.0760647 0.00000000 0.48464604 0.00000000 1.2146443 0.00000000 0.00000000 -0.12154686 0.4482801 0.00000000 0.00000000 0.57152276 0.1979652 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 17.6399941 0.21976795 5.3807605 0.65554736 2.0760647 0.28657326 a 35 $ BROMINE (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2629.9974710 0.15432897 0.00000000 0.00000000 0.00000000 479.0573224 0.53532814 0.00000000 0.00000000 0.00000000 129.6516070 0.44463454 0.00000000 0.00000000 0.00000000 219.8350255 0.00000000 -0.09996723 0.00000000 0.00000000 51.0849322 0.00000000 0.39951283 0.00000000 0.00000000 16.6144055 0.00000000 0.70011547 0.00000000 0.00000000 19.5017311 0.00000000 0.00000000 -0.22776350 0.00000000 5.9486496 0.00000000 0.00000000 0.21754360 0.00000000 2.2951739 0.00000000 0.00000000 0.91667696 0.00000000 1.3960375 0.00000000 0.00000000 0.00000000 -0.30884412 0.5152256 0.00000000 0.00000000 0.00000000 0.01960641 0.2275291 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 219.8350255 0.15591628 0.00000000 0.00000000 51.0849322 0.60768372 0.00000000 0.00000000 16.6144055 0.39195739 0.00000000 0.00000000 19.5017311 0.00000000 0.00495151 0.00000000 5.9486496 0.00000000 0.57776647 0.00000000 2.2951739 0.00000000 0.48464604 0.00000000 1.3960375 0.00000000 0.00000000 -0.12154686 0.5152256 0.00000000 0.00000000 0.57152276 0.2275291 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 19.5017311 0.21976795 5.9486496 0.65554736 2.2951739 0.28657326 a 36 $ KRYPTON (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2782.1600550 0.15432897 0.00000000 0.00000000 0.00000000 506.7739270 0.53532814 0.00000000 0.00000000 0.00000000 137.1528019 0.44463454 0.00000000 0.00000000 0.00000000 233.9514118 0.00000000 -0.09996723 0.00000000 0.00000000 54.3652768 0.00000000 0.39951283 0.00000000 0.00000000 17.6812753 0.00000000 0.70011547 0.00000000 0.00000000 21.4568467 0.00000000 0.00000000 -0.22776350 0.00000000 6.5450222 0.00000000 0.00000000 0.21754360 0.00000000 2.5252730 0.00000000 0.00000000 0.91667696 0.00000000 1.5900493 0.00000000 0.00000000 0.00000000 -0.30884412 0.5868282 0.00000000 0.00000000 0.00000000 0.01960641 0.2591495 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 233.9514118 0.15591628 0.00000000 0.00000000 54.3652768 0.60768372 0.00000000 0.00000000 17.6812753 0.39195739 0.00000000 0.00000000 21.4568467 0.00000000 0.00495151 0.00000000 6.5450222 0.00000000 0.57776647 0.00000000 2.5252730 0.00000000 0.48464604 0.00000000 1.5900493 0.00000000 0.00000000 -0.12154686 0.5868282 0.00000000 0.00000000 0.57152276 0.2591495 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 21.4568467 0.21976795 6.5450222 0.65554736 2.5252730 0.28657326 a 37 $ RUBIDIUM (15S,12P,3D) -> [5S,4P,1D] $ S-TYPE FUNCTIONS 15 5 0 2938.6015290 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 535.2699370 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 144.8649340 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 248.5070370 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 57.7476910 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 18.7813410 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 23.5053410 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 7.1698782 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 2.7663619 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.2477968 0.00000000 0.00000000 0.00000000 -0.30884412 0.00000000 0.8295784 0.00000000 0.00000000 0.00000000 0.01960641 0.00000000 0.3663506 0.00000000 0.00000000 0.00000000 1.13103444 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2622162 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1158255 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 248.5070370 0.15591628 0.00000000 0.00000000 0.00000000 57.7476910 0.60768372 0.00000000 0.00000000 0.00000000 18.7813410 0.39195739 0.00000000 0.00000000 0.00000000 23.5053410 0.00000000 0.00495151 0.00000000 0.00000000 7.1698782 0.00000000 0.57776647 0.00000000 0.00000000 2.7663619 0.00000000 0.48464604 0.00000000 0.00000000 2.2477968 0.00000000 0.00000000 -0.12154686 0.00000000 0.8295784 0.00000000 0.00000000 0.57152276 0.00000000 0.3663506 0.00000000 0.00000000 0.54989495 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 -0.34816915 0.2622162 0.00000000 0.00000000 0.00000000 0.62903237 0.1158255 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 3 1 0 23.5053410 0.21976795 7.1698782 0.65554736 2.7663619 0.28657326 a 38 $ STRONTIUM (15S,12P,3D) -> [5S,4P,1D] $ S-TYPE FUNCTIONS 15 5 0 3100.9839510 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 564.8480978 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 152.8699389 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 263.5019007 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 61.2321749 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 19.9146037 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 25.5788669 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 7.8023697 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.0103968 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.4610324 0.00000000 0.00000000 0.00000000 -0.30884412 0.00000000 0.9082757 0.00000000 0.00000000 0.00000000 0.01960641 0.00000000 0.4011041 0.00000000 0.00000000 0.00000000 1.13103444 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2353408 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1039542 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 263.5019007 0.15591628 0.00000000 0.00000000 0.00000000 61.2321749 0.60768372 0.00000000 0.00000000 0.00000000 19.9146037 0.39195739 0.00000000 0.00000000 0.00000000 25.5788669 0.00000000 0.00495151 0.00000000 0.00000000 7.8023697 0.00000000 0.57776647 0.00000000 0.00000000 3.0103968 0.00000000 0.48464604 0.00000000 0.00000000 2.4610324 0.00000000 0.00000000 -0.12154686 0.00000000 0.9082757 0.00000000 0.00000000 0.57152276 0.00000000 0.4011041 0.00000000 0.00000000 0.54989495 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 -0.34816915 0.2353408 0.00000000 0.00000000 0.00000000 0.62903237 0.1039542 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 3 1 0 25.5788669 0.21976795 7.8023697 0.65554736 3.0103968 0.28657326 a 39 $ YTTRIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3266.0268690 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 594.9108710 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 161.0060990 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 277.9377240 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 64.5867500 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 21.0056160 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 30.6713260 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 8.5572220 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.3492390 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.6676880 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 0.9845440 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.4347850 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.2074240 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.1116850 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.0493330 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 277.9377240 0.15591628 0.00000000 0.00000000 0.00000000 64.5867500 0.60768372 0.00000000 0.00000000 0.00000000 21.0056160 0.39195739 0.00000000 0.00000000 0.00000000 30.6713260 0.00000000 0.00495151 0.00000000 0.00000000 8.5572220 0.00000000 0.57776647 0.00000000 0.00000000 3.3492390 0.00000000 0.48464604 0.00000000 0.00000000 2.6676880 0.00000000 0.00000000 -0.12839276 0.00000000 0.9845440 0.00000000 0.00000000 0.58520476 0.00000000 0.4347850 0.00000000 0.00000000 0.54394420 0.00000000 0.2074240 0.00000000 0.00000000 0.00000000 -0.34816915 0.1116850 0.00000000 0.00000000 0.00000000 0.62903237 0.0493330 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 5.6600430 0.21976795 0.00000000 1.7747150 0.65554736 0.00000000 0.6912950 0.28657326 0.00000000 2.1282120 0.00000000 0.12506621 0.9625940 0.00000000 0.66867856 0.4728610 0.00000000 0.30524682 a 40 $ ZIRCONIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3435.3486770 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 625.7530498 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 169.3531958 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 293.7830292 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 68.2688580 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 22.2031514 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 30.7329310 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 9.3745235 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.6169826 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.8276078 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.1010558 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.4846875 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.8878302 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.3457165 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1521852 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 293.7830292 0.15591628 0.00000000 0.00000000 0.00000000 68.2688580 0.60768372 0.00000000 0.00000000 0.00000000 22.2031514 0.39195739 0.00000000 0.00000000 0.00000000 30.7329310 0.00000000 0.00495151 0.00000000 0.00000000 9.3745235 0.00000000 0.57776647 0.00000000 0.00000000 3.6169826 0.00000000 0.48464604 0.00000000 0.00000000 2.8276078 0.00000000 0.00000000 -0.12839276 0.00000000 1.1010558 0.00000000 0.00000000 0.58520476 0.00000000 0.4846875 0.00000000 0.00000000 0.54394420 0.00000000 0.8878302 0.00000000 0.00000000 0.00000000 -0.34816915 0.3457165 0.00000000 0.00000000 0.00000000 0.62903237 0.1521852 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 30.7329310 0.21976795 0.00000000 9.3745235 0.65554736 0.00000000 3.6169826 0.28657326 0.00000000 0.4869940 0.00000000 0.12506621 0.2622162 0.00000000 0.66867856 0.1158255 0.00000000 0.30524682 a 41 $ NIOBIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3610.7428640 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 657.7013201 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 177.9996445 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 310.0675728 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 72.0530357 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 23.4338835 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 33.0199786 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 10.0721459 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.8861470 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 3.1447984 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.2245682 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.5390579 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2622162 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1158255 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 310.0675728 0.15591628 0.00000000 0.00000000 0.00000000 72.0530357 0.60768372 0.00000000 0.00000000 0.00000000 23.4338835 0.39195739 0.00000000 0.00000000 0.00000000 33.0199786 0.00000000 0.00495151 0.00000000 0.00000000 10.0721459 0.00000000 0.57776647 0.00000000 0.00000000 3.8861470 0.00000000 0.48464604 0.00000000 0.00000000 3.1447984 0.00000000 0.00000000 -0.12839276 0.00000000 1.2245682 0.00000000 0.00000000 0.58520476 0.00000000 0.5390579 0.00000000 0.00000000 0.54394420 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 -0.34816915 0.2622162 0.00000000 0.00000000 0.00000000 0.62903237 0.1158255 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 33.0199786 0.21976795 0.00000000 10.0721459 0.65554736 0.00000000 3.8861470 0.28657326 0.00000000 1.3448789 0.00000000 0.12506621 0.5236889 0.00000000 0.66867856 0.2305291 0.00000000 0.30524682 a 42 $ MOLYBDENUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3788.6661150 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 690.1102623 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 186.7707691 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 326.4309567 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 75.8555342 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 24.6705740 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 35.4694813 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 10.8193223 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 4.1744309 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 3.4968952 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.3616729 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.5994117 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.5129625 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2761986 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1220018 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 326.4309567 0.15591628 0.00000000 0.00000000 0.00000000 75.8555342 0.60768372 0.00000000 0.00000000 0.00000000 24.6705740 0.39195739 0.00000000 0.00000000 0.00000000 35.4694813 0.00000000 0.00495151 0.00000000 0.00000000 10.8193223 0.00000000 0.57776647 0.00000000 0.00000000 4.1744309 0.00000000 0.48464604 0.00000000 0.00000000 3.4968952 0.00000000 0.00000000 -0.12839276 0.00000000 1.3616729 0.00000000 0.00000000 0.58520476 0.00000000 0.5994117 0.00000000 0.00000000 0.54394420 0.00000000 0.5129625 0.00000000 0.00000000 0.00000000 -0.34816915 0.2761986 0.00000000 0.00000000 0.00000000 0.62903237 0.1220018 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 35.4694813 0.21976795 0.00000000 10.8193223 0.65554736 0.00000000 4.1744309 0.28657326 0.00000000 1.7021123 0.00000000 0.12506621 0.6627937 0.00000000 0.66867856 0.2917634 0.00000000 0.30524682 a 43 $ TECHNETIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3970.8682570 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 723.2986098 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 195.7528311 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 343.5846323 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 79.8416795 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 25.9669922 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 38.0899198 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 11.6186396 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 4.4828324 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 3.8297527 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.4912859 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.6564677 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4617000 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2485969 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1098096 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 343.5846323 0.15591628 0.00000000 0.00000000 0.00000000 79.8416795 0.60768372 0.00000000 0.00000000 0.00000000 25.9669922 0.39195739 0.00000000 0.00000000 0.00000000 38.0899198 0.00000000 0.00495151 0.00000000 0.00000000 11.6186396 0.00000000 0.57776647 0.00000000 0.00000000 4.4828324 0.00000000 0.48464604 0.00000000 0.00000000 3.8297527 0.00000000 0.00000000 -0.12839276 0.00000000 1.4912859 0.00000000 0.00000000 0.58520476 0.00000000 0.6564677 0.00000000 0.00000000 0.54394420 0.00000000 0.4617000 0.00000000 0.00000000 0.00000000 -0.34816915 0.2485969 0.00000000 0.00000000 0.00000000 0.62903237 0.1098096 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 38.0899198 0.21976795 0.00000000 11.6186396 0.65554736 0.00000000 4.4828324 0.28657326 0.00000000 2.1013732 0.00000000 0.12506621 0.8182638 0.00000000 0.66867856 0.3602018 0.00000000 0.30524682 a 44 $ RUTHENIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4159.2742100 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 757.6169894 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 205.0407239 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 360.7986561 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 83.8418484 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 27.2679713 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 40.7175168 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 12.4201404 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 4.7920763 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 4.1975164 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.6344911 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.7195070 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2224479 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.0982592 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 360.7986561 0.15591628 0.00000000 0.00000000 0.00000000 83.8418484 0.60768372 0.00000000 0.00000000 0.00000000 27.2679713 0.39195739 0.00000000 0.00000000 0.00000000 40.7175168 0.00000000 0.00495151 0.00000000 0.00000000 12.4201404 0.00000000 0.57776647 0.00000000 0.00000000 4.7920763 0.00000000 0.48464604 0.00000000 0.00000000 4.1975164 0.00000000 0.00000000 -0.12839276 0.00000000 1.6344911 0.00000000 0.00000000 0.58520476 0.00000000 0.7195070 0.00000000 0.00000000 0.54394420 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 -0.34816915 0.2224479 0.00000000 0.00000000 0.00000000 0.62903237 0.0982592 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 40.7175168 0.21976795 0.00000000 12.4201404 0.65554736 0.00000000 4.7920763 0.28657326 0.00000000 2.3908958 0.00000000 0.12506621 0.9310024 0.00000000 0.66867856 0.4098296 0.00000000 0.30524682 a 45 $ RHODIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4350.0777940 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 792.3721005 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 214.4468133 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 378.4334264 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 87.9397898 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 28.6007490 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 43.5217945 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 13.2755345 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 5.1221139 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 4.5408574 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.7681863 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.7783600 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2224479 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.0982592 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 378.4334264 0.15591628 0.00000000 0.00000000 0.00000000 87.9397898 0.60768372 0.00000000 0.00000000 0.00000000 28.6007490 0.39195739 0.00000000 0.00000000 0.00000000 43.5217945 0.00000000 0.00495151 0.00000000 0.00000000 13.2755345 0.00000000 0.57776647 0.00000000 0.00000000 5.1221139 0.00000000 0.48464604 0.00000000 0.00000000 4.5408574 0.00000000 0.00000000 -0.12839276 0.00000000 1.7681863 0.00000000 0.00000000 0.58520476 0.00000000 0.7783600 0.00000000 0.00000000 0.54394420 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 -0.34816915 0.2224479 0.00000000 0.00000000 0.00000000 0.62903237 0.0982592 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 43.5217945 0.21976795 0.00000000 13.2755345 0.65554736 0.00000000 5.1221139 0.28657326 0.00000000 2.7790661 0.00000000 0.12506621 1.0821539 0.00000000 0.66867856 0.4763668 0.00000000 0.30524682 a 46 $ PALLADIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4545.1602690 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 827.9066168 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 224.0638402 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 396.4889433 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 92.1355037 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 29.9653253 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 46.4194510 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 14.1594121 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 5.4631414 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 4.9191046 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.9154738 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.8431963 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2353408 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1039542 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 396.4889433 0.15591628 0.00000000 0.00000000 0.00000000 92.1355037 0.60768372 0.00000000 0.00000000 0.00000000 29.9653253 0.39195739 0.00000000 0.00000000 0.00000000 46.4194510 0.00000000 0.00495151 0.00000000 0.00000000 14.1594121 0.00000000 0.57776647 0.00000000 0.00000000 5.4631414 0.00000000 0.48464604 0.00000000 0.00000000 4.9191046 0.00000000 0.00000000 -0.12839276 0.00000000 1.9154738 0.00000000 0.00000000 0.58520476 0.00000000 0.8431963 0.00000000 0.00000000 0.54394420 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 -0.34816915 0.2353408 0.00000000 0.00000000 0.00000000 0.62903237 0.1039542 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 46.4194510 0.21976795 0.00000000 14.1594121 0.65554736 0.00000000 5.4631414 0.28657326 0.00000000 3.0259774 0.00000000 0.12506621 1.1782999 0.00000000 0.66867856 0.5186905 0.00000000 0.30524682 a 47 $ SILVER (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4744.5216340 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 864.2205383 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 233.8918045 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 414.9652069 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 96.4289900 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 31.3617003 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 49.4104860 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 15.0717731 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 5.8151586 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 5.2902305 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 2.0599883 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.9068119 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2353408 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1039542 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 414.9652069 0.15591628 0.00000000 0.00000000 0.00000000 96.4289900 0.60768372 0.00000000 0.00000000 0.00000000 31.3617003 0.39195739 0.00000000 0.00000000 0.00000000 49.4104860 0.00000000 0.00495151 0.00000000 0.00000000 15.0717731 0.00000000 0.57776647 0.00000000 0.00000000 5.8151586 0.00000000 0.48464604 0.00000000 0.00000000 5.2902305 0.00000000 0.00000000 -0.12839276 0.00000000 2.0599883 0.00000000 0.00000000 0.58520476 0.00000000 0.9068119 0.00000000 0.00000000 0.54394420 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 -0.34816915 0.2353408 0.00000000 0.00000000 0.00000000 0.62903237 0.1039542 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 49.4104860 0.21976795 0.00000000 15.0717731 0.65554736 0.00000000 5.8151586 0.28657326 0.00000000 3.2833957 0.00000000 0.12506621 1.2785373 0.00000000 0.66867856 0.5628152 0.00000000 0.30524682 a 48 $ CADMIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4950.2619050 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 901.6963856 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 244.0342313 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 433.4469385 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 100.7237469 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 32.7584886 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 52.5927924 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 16.0424780 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 6.1896867 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 5.6748518 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 2.2097579 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.9727409 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.5949151 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.3203250 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1414932 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 433.4469385 0.15591628 0.00000000 0.00000000 0.00000000 100.7237469 0.60768372 0.00000000 0.00000000 0.00000000 32.7584886 0.39195739 0.00000000 0.00000000 0.00000000 52.5927924 0.00000000 0.00495151 0.00000000 0.00000000 16.0424780 0.00000000 0.57776647 0.00000000 0.00000000 6.1896867 0.00000000 0.48464604 0.00000000 0.00000000 5.6748518 0.00000000 0.00000000 -0.12839276 0.00000000 2.2097579 0.00000000 0.00000000 0.58520476 0.00000000 0.9727409 0.00000000 0.00000000 0.54394420 0.00000000 0.5949151 0.00000000 0.00000000 0.00000000 -0.34816915 0.3203250 0.00000000 0.00000000 0.00000000 0.62903237 0.1414932 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 52.5927924 0.21976795 0.00000000 16.0424780 0.65554736 0.00000000 6.1896867 0.28657326 0.00000000 3.6429640 0.00000000 0.12506621 1.4185513 0.00000000 0.66867856 0.6244498 0.00000000 0.30524682 ergo-3.8/basis/Ahlrichs-Coulomb-Fit0000644000175000017500000035605113427502153014154 00000000000000$ Basis =Ahlrichs Coulomb Fitting $Elements References $ -------- ---------- $H - Ba; Hf - At: $ 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs, $ Chem. Phys. Letters 240, 283 (1995). $ 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, $ Theor. Chem. Acc. 97, 119 (1997) a 1 $ HYDROGEN (3s,2p,1d) $ S-TYPE FUNCTIONS 4 3 0 9.30813000 0.0344662 0.0000000 0.00000000 2.30671800 0.1225338 0.0000000 0.00000000 0.75201200 0.0000000 0.1825002 0.00000000 0.27397800 0.0000000 0.0000000 0.02215055 $ P-TYPE FUNCTIONS 2 2 0 2.03270400 0.0295137 0.0000000 0.79025200 0.0000000 0.0327559 $ D-TYPE FUNCTIONS 1 1 0 2.01954800 1.0000000 a 2 $ HELIUM (2s,2p) $ S-TYPE FUNCTIONS 4 2 0 37.39393000 0.1099670 0.0000000 6.98669000 0.3752048 0.0000000 1.92344500 0.4184775 0.0000000 0.62875700 0.0000000 0.1080988 $ P-TYPE FUNCTIONS 2 2 0 3.60021686 -0.0355474 0.0000000 1.50009035 0.0000000 -0.0305239 a 3 $ LITHIUM (7s,2p,2d,1f) $ S-TYPE FUNCTIONS 9 7 0 173.28970900 0.0801488 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.83443600 0.2522057 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.75362700 0.6652090 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.05214700 0.0000000 0.7765808 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.90155000 0.0000000 0.0000000 0.27184755 0.00000000 0.00000000 0.00000000 0.00000000 0.77551500 0.0000000 0.0000000 0.00000000 0.01362138 0.00000000 0.00000000 0.00000000 0.33635500 0.0000000 0.0000000 0.00000000 0.00000000 -0.00915809 0.00000000 0.00000000 0.15165900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.03582379 0.00000000 0.06929600 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01936454 $ P-TYPE FUNCTIONS 2 2 0 0.37786400 0.0061941 0.0000000 0.15955400 0.0000000 -0.0167145 $ D-TYPE FUNCTIONS 2 2 0 0.56049300 0.0000847 0.0000000 0.23737800 0.0000000 0.0013050 $ F-TYPE FUNCTIONS 1 1 0 0.46842600 -0.0017342 a 4 $ BERYLLIUM (7s,2p,2d,1f) $ S-TYPE FUNCTIONS 9 7 0 268.61624200 0.1558342 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76.01519800 0.4629979 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.91629800 1.1678414 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.31085400 0.0000000 1.2440592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.15795600 0.0000000 0.0000000 0.29869665 0.00000000 0.00000000 0.00000000 0.00000000 1.29404000 0.0000000 0.0000000 0.00000000 0.08096314 0.00000000 0.00000000 0.00000000 0.56171800 0.0000000 0.0000000 0.00000000 0.00000000 0.03579799 0.00000000 0.00000000 0.25283000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.12502778 0.00000000 0.11521700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03167219 $ P-TYPE FUNCTIONS 2 2 0 3.73425100 -0.0335559 0.0000000 1.11302600 0.0000000 0.0107784 $ D-TYPE FUNCTIONS 2 2 0 0.91871400 -0.0041589 0.0000000 0.35568200 0.0000000 -0.0308928 $ F-TYPE FUNCTIONS 1 1 0 0.39537000 1.0000000 a 5 $ BORON (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 392.03445800 0.2459310 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 117.49724000 0.6430324 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.12459600 1.6873593 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.30012200 0.0000000 1.8021677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.94389200 0.0000000 0.0000000 0.38496025 0.00000000 0.00000000 0.00000000 0.00000000 1.93641700 0.0000000 0.0000000 0.00000000 0.15685891 0.00000000 0.00000000 0.00000000 0.78870500 0.0000000 0.0000000 0.00000000 0.00000000 0.21515206 0.00000000 0.00000000 0.32911700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.20305080 0.00000000 0.13846800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02841510 $ P-TYPE FUNCTIONS 3 3 0 1.22297600 -0.0176750 0.0000000 0.00000000 0.49485300 0.0000000 -0.0077235 0.00000000 0.20879300 0.0000000 0.0000000 -0.04317522 $ D-TYPE FUNCTIONS 3 3 0 2.40189800 0.0343468 0.0000000 0.00000000 0.76449700 0.0000000 0.0561736 0.00000000 0.25749400 0.0000000 0.0000000 0.02163396 $ F-TYPE FUNCTIONS 1 1 0 0.91306700 0.0279246 a 6 $ CARBON (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 591.55392700 0.3158202 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172.11794000 0.8750386 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.79925900 2.3076052 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.95909400 0.0000000 2.4179722 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.05993000 0.0000000 0.0000000 0.41345762 0.00000000 0.00000000 0.00000000 0.00000000 2.79484900 0.0000000 0.0000000 0.00000000 0.19000954 0.00000000 0.00000000 0.00000000 1.15863400 0.0000000 0.0000000 0.00000000 0.00000000 0.37707105 0.00000000 0.00000000 0.49432400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.34791788 0.00000000 0.21296900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05474077 $ P-TYPE FUNCTIONS 3 3 0 0.32784736 0.0531910 0.0000000 0.00000000 0.78683366 0.0000000 0.0013442 0.00000000 1.97101832 0.0000000 0.0000000 0.02219860 $ D-TYPE FUNCTIONS 3 3 0 4.01330100 0.0524684 0.0000000 0.00000000 1.24750500 0.0000000 0.0802678 0.00000000 0.40814800 0.0000000 0.0000000 0.02963617 $ F-TYPE FUNCTIONS 1 1 0 0.90000000 1.0000000 a 7 $ NITROGEN (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 791.07693500 0.4156751 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 229.45018400 1.1475069 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72.88696000 3.0193577 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.18159600 0.0000000 3.0323304 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.37169700 0.0000000 0.0000000 0.38784949 0.00000000 0.00000000 0.00000000 0.00000000 3.71065500 0.0000000 0.0000000 0.00000000 0.18292931 0.00000000 0.00000000 0.00000000 1.53946300 0.0000000 0.0000000 0.00000000 0.00000000 0.65238939 0.00000000 0.00000000 0.65755300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.49991067 0.00000000 0.28365400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07386879 $ P-TYPE FUNCTIONS 3 3 0 0.47073919 0.0674058 0.0000000 0.00000000 1.12977407 0.0000000 -0.0225055 0.00000000 2.83008403 0.0000000 0.0000000 0.03554557 $ D-TYPE FUNCTIONS 3 3 0 5.83298650 0.0416040 0.0000000 0.00000000 1.73268650 0.0000000 0.0110597 0.00000000 0.54524250 0.0000000 0.0000000 0.04840796 $ F-TYPE FUNCTIONS 1 1 0 1.82648000 1.0000000 a 8 $ OXYGEN (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 957.84325300 0.5624962 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 281.96742500 1.4910899 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90.19983200 3.8654773 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.13829900 0.0000000 3.6057773 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.49373200 0.0000000 0.0000000 0.23005858 0.00000000 0.00000000 0.00000000 0.00000000 4.48404900 0.0000000 0.0000000 0.00000000 0.05015769 0.00000000 0.00000000 0.00000000 1.82350400 0.0000000 0.0000000 0.00000000 0.00000000 1.05070463 0.00000000 0.00000000 0.76090300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.58565488 0.00000000 0.32029200 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07499129 $ P-TYPE FUNCTIONS 3 3 0 0.61470886 -0.0855784 0.0000000 0.00000000 1.47530127 0.0000000 0.0418000 0.00000000 3.69562968 0.0000000 0.0000000 -0.05855108 $ D-TYPE FUNCTIONS 3 3 0 7.65267200 0.0910687 0.0000000 0.00000000 2.21786800 0.0000000 0.1116313 0.00000000 0.68233700 0.0000000 0.0000000 0.04600666 $ F-TYPE FUNCTIONS 1 1 0 2.19178082 1.0000000 a 9 $ FLUORINE (7s,3p,4d,1f) $ S-TYPE FUNCTIONS 9 7 0 1156.70231000 0.7143119 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 345.04030200 1.8455420 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.33205800 4.7109527 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.59023400 0.0000000 4.2132952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.24146600 0.0000000 0.0000000 0.11772222 0.00000000 0.00000000 0.00000000 0.00000000 5.53413200 0.0000000 0.0000000 0.00000000 0.15894702 0.00000000 0.00000000 0.00000000 2.23509600 0.0000000 0.0000000 0.00000000 0.00000000 1.49637682 0.00000000 0.00000000 0.92451400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.68056750 0.00000000 0.38551600 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11297897 $ P-TYPE FUNCTIONS 3 3 0 3.12693419 1.0000000 0.0000000 0.00000000 1.26740199 0.0000000 1.0000000 0.00000000 0.52808416 0.0000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 23.18557000 -0.0410642 0.0000000 0.00000000 0.00000000 6.68248300 0.0000000 -0.1332701 0.00000000 0.00000000 2.16767700 0.0000000 0.0000000 -0.12350252 0.00000000 0.73384900 0.0000000 0.0000000 0.00000000 0.03195039 $ F-TYPE FUNCTIONS 1 1 0 2.55707762 1.0000000 a 10 $ NEON (6s,3p,3d,1f) $ S-TYPE FUNCTIONS 8 6 0 1273.30572000 0.8962421 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 414.74795000 2.1345374 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 138.15585800 5.4324396 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 46.89036900 0.0000000 5.1244768 0.00000000 0.00000000 0.00000000 0.00000000 16.15205200 0.0000000 0.0000000 -0.13343712 0.00000000 0.00000000 0.00000000 5.62371600 0.0000000 0.0000000 0.00000000 0.89830505 0.00000000 0.00000000 1.97076200 0.0000000 0.0000000 0.00000000 0.00000000 2.09523338 0.00000000 0.69212900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.44196115 $ P-TYPE FUNCTIONS 3 3 0 5.92304060 0.0033397 0.0000000 0.00000000 2.36448720 0.0000000 -0.0099150 0.00000000 0.98520300 0.0000000 0.0000000 0.00744346 $ D-TYPE FUNCTIONS 3 3 0 11.64327200 -0.0013683 0.0000000 0.00000000 3.49736420 0.0000000 0.0019106 0.00000000 1.11027430 0.0000000 0.0000000 -0.00316267 $ F-TYPE FUNCTIONS 1 1 0 3.77600000 0.0005441 a 11 $ SODIUM (5s,2p,2d,1f) $ S-TYPE FUNCTIONS 12 5 0 1822.59686000 0.8770883 0.0000000 0.00000000 0.00000000 0.00000000 614.83375600 1.8740778 0.0000000 0.00000000 0.00000000 0.00000000 216.82363800 5.1349463 0.0000000 0.00000000 0.00000000 0.00000000 79.70117500 6.5032107 0.0000000 0.00000000 0.00000000 0.00000000 30.43393900 1.6797834 0.0000000 0.00000000 0.00000000 0.00000000 12.02568500 -0.5391991 0.0000000 0.00000000 0.00000000 0.00000000 4.89602400 2.2115733 0.0000000 0.00000000 0.00000000 0.00000000 2.04406800 1.9032335 0.0000000 0.00000000 0.00000000 0.00000000 0.87062800 0.0000000 0.2829460 0.00000000 0.00000000 0.00000000 0.37625500 0.0000000 0.0000000 0.00171988 0.00000000 0.00000000 0.16404500 0.0000000 0.0000000 0.00000000 0.00721684 0.00000000 0.07173500 0.0000000 0.0000000 0.00000000 0.00000000 0.03349118 $ P-TYPE FUNCTIONS 4 2 0 0.28704200 0.0064560 0.0000000 0.12636300 -0.0097378 0.0000000 0.66867000 -0.0144796 0.0000000 0.37939000 0.0000000 0.0019182 $ D-TYPE FUNCTIONS 4 2 0 0.32748100 -0.0005947 0.0000000 0.94458000 0.0041411 0.0000000 0.28478000 -0.0004584 0.0000000 0.87170000 0.0000000 0.0000372 $ F-TYPE FUNCTIONS 1 1 0 0.13495300 -0.0004089 a 12 $ MAGNESIUM (5s,2p,2d,1f) $ S-TYPE FUNCTIONS 12 5 0 2322.92522000 0.9304675 0.0000000 0.00000000 0.00000000 0.00000000 780.20526000 2.0290703 0.0000000 0.00000000 0.00000000 0.00000000 275.40661000 5.6250984 0.0000000 0.00000000 0.00000000 0.00000000 101.86220400 7.5249794 0.0000000 0.00000000 0.00000000 0.00000000 39.33338200 2.3568997 0.0000000 0.00000000 0.00000000 0.00000000 15.79076300 -0.8154775 0.0000000 0.00000000 0.00000000 0.00000000 6.55951000 2.5654436 0.0000000 0.00000000 0.00000000 0.00000000 2.80452000 2.5494037 0.0000000 0.00000000 0.00000000 0.00000000 1.22698300 0.0000000 0.3606243 0.00000000 0.00000000 0.00000000 0.54588300 0.0000000 0.0000000 -0.04255652 0.00000000 0.00000000 0.24535100 0.0000000 0.0000000 0.00000000 0.07636400 0.00000000 0.11065300 0.0000000 0.0000000 0.00000000 0.00000000 0.07251368 $ P-TYPE FUNCTIONS 4 2 0 20.15338100 0.0030297 0.0000000 3.96115200 0.0217899 0.0000000 0.97862200 -0.0256019 0.0000000 0.26442200 0.0000000 0.0326064 $ D-TYPE FUNCTIONS 4 2 0 49.36793300 -0.0004760 0.0000000 7.30566200 0.0014410 0.0000000 1.34845700 -0.0057628 0.0000000 0.27125200 0.0000000 0.0141821 $ F-TYPE FUNCTIONS 1 1 0 0.24603700 0.0038494 a 13 $ ALUMINUM (5s,3p,2d,1f) $ S-TYPE FUNCTIONS 12 5 0 2838.12879000 0.9890147 0.0000000 0.00000000 0.00000000 0.00000000 1055.50526000 1.7400671 0.0000000 0.00000000 0.00000000 0.00000000 400.89567200 5.1258129 0.0000000 0.00000000 0.00000000 0.00000000 155.22047900 8.2424146 0.0000000 0.00000000 0.00000000 0.00000000 61.14585500 4.8655263 0.0000000 0.00000000 0.00000000 0.00000000 24.45635700 -1.0935400 0.0000000 0.00000000 0.00000000 0.00000000 9.91029200 2.2351608 0.0000000 0.00000000 0.00000000 0.00000000 4.05953100 3.8693938 0.0000000 0.00000000 0.00000000 0.00000000 1.67707400 0.0000000 0.5379994 0.00000000 0.00000000 0.00000000 0.69707800 0.0000000 0.0000000 -0.10440190 0.00000000 0.00000000 0.29081000 0.0000000 0.0000000 0.00000000 0.20407057 0.00000000 0.12147100 0.0000000 0.0000000 0.00000000 0.00000000 0.08214089 $ P-TYPE FUNCTIONS 4 3 0 0.93486800 -0.0036159 0.0000000 0.00000000 0.34575400 -0.0072204 0.0000000 0.00000000 0.13853800 0.0000000 -0.0346816 0.00000000 0.57097000 0.0000000 0.0000000 -0.00021647 $ D-TYPE FUNCTIONS 5 2 0 15.36961200 0.0185080 0.0000000 4.05229400 0.0002944 0.0000000 1.24144400 -0.0089957 0.0000000 0.42125800 0.0321561 0.0000000 0.14826400 0.0000000 0.0214856 $ F-TYPE FUNCTIONS 1 1 0 0.50034800 0.0195741 a 14 $ SILICON (5s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 12 5 0 2611.04428000 1.5648836 0.0000000 0.00000000 0.00000000 0.00000000 778.10695400 4.0117093 0.0000000 0.00000000 0.00000000 0.00000000 251.33454900 9.9187201 0.0000000 0.00000000 0.00000000 0.00000000 87.77160300 7.6958945 0.0000000 0.00000000 0.00000000 0.00000000 33.01605500 -0.8350522 0.0000000 0.00000000 0.00000000 0.00000000 13.30896300 1.7422509 0.0000000 0.00000000 0.00000000 0.00000000 5.71110600 4.7568327 0.0000000 0.00000000 0.00000000 0.00000000 2.58733400 1.2476417 0.0000000 0.00000000 0.00000000 0.00000000 1.22527200 0.0000000 -0.3256239 0.00000000 0.00000000 0.00000000 0.59965700 0.0000000 0.0000000 0.17914316 0.00000000 0.00000000 0.29948700 0.0000000 0.0000000 0.00000000 0.24619214 0.00000000 0.15060100 0.0000000 0.0000000 0.00000000 0.00000000 0.09450132 $ P-TYPE FUNCTIONS 6 3 0 24.37119520 1.0000000 0.0000000 0.00000000 8.26542474 1.0000000 0.0000000 0.00000000 3.05158086 1.0000000 0.0000000 0.00000000 1.20276273 1.0000000 0.0000000 0.00000000 0.49409267 0.0000000 1.0000000 0.00000000 0.20587195 0.0000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 16.83377400 -0.0275864 0.0000000 5.06087100 0.0009394 0.0000000 1.67639500 0.0146972 0.0000000 0.59142800 -0.0477366 0.0000000 0.21328000 0.0000000 -0.0255469 $ F-TYPE FUNCTIONS 1 1 0 0.63926941 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.70000000 1.0000000 a 15 $ PHOSPHORUS (5s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 12 5 0 3080.37463000 1.6907182 0.0000000 0.00000000 0.00000000 0.00000000 913.43425600 4.4091092 0.0000000 0.00000000 0.00000000 0.00000000 294.67914500 10.9460690 0.0000000 0.00000000 0.00000000 0.00000000 103.18237700 8.7160617 0.0000000 0.00000000 0.00000000 0.00000000 39.07326100 -0.9414564 0.0000000 0.00000000 0.00000000 0.00000000 15.92055200 1.9391841 0.0000000 0.00000000 0.00000000 0.00000000 6.93259400 5.6188186 0.0000000 0.00000000 0.00000000 0.00000000 3.19860600 1.5010454 0.0000000 0.00000000 0.00000000 0.00000000 1.54748600 0.0000000 -0.5964805 0.00000000 0.00000000 0.00000000 0.77558600 0.0000000 0.0000000 0.32196064 0.00000000 0.00000000 0.39728500 0.0000000 0.0000000 0.00000000 0.35720257 0.00000000 0.20501100 0.0000000 0.0000000 0.00000000 0.00000000 0.16055723 $ P-TYPE FUNCTIONS 6 3 0 33.05554940 -0.0312248 0.0000000 0.00000000 11.21069990 0.0909231 0.0000000 0.00000000 4.13897148 -0.0820320 0.0000000 0.00000000 1.63135137 0.0756090 0.0000000 0.00000000 0.67015608 0.0000000 -0.0391239 0.00000000 0.27923170 0.0000000 0.0000000 0.04543913 $ D-TYPE FUNCTIONS 5 2 0 22.77470000 0.0144184 0.0000000 6.84373550 -0.0009127 0.0000000 2.26347250 -0.0038392 0.0000000 0.79671950 0.0140665 0.0000000 0.28657650 0.0000000 0.0149139 $ F-TYPE FUNCTIONS 1 1 0 0.82191781 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.90000000 1.0000000 a 16 $ SULFUR (5s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 12 5 0 3612.93769000 1.8128486 0.0000000 0.00000000 0.00000000 0.00000000 1059.65142000 4.8480507 0.0000000 0.00000000 0.00000000 0.00000000 339.29484500 12.1166565 0.0000000 0.00000000 0.00000000 0.00000000 118.35323600 9.7039947 0.0000000 0.00000000 0.00000000 0.00000000 44.81973000 -1.1639645 0.0000000 0.00000000 0.00000000 0.00000000 18.33376100 2.3968143 0.0000000 0.00000000 0.00000000 0.00000000 8.04530900 6.5382392 0.0000000 0.00000000 0.00000000 0.00000000 3.75400800 1.5541873 0.0000000 0.00000000 0.00000000 0.00000000 1.84237700 0.0000000 -0.9517520 0.00000000 0.00000000 0.00000000 0.93893100 0.0000000 0.0000000 0.62532806 0.00000000 0.00000000 0.48979800 0.0000000 0.0000000 0.00000000 0.40459013 0.00000000 0.25753100 0.0000000 0.0000000 0.00000000 0.00000000 0.24775177 $ P-TYPE FUNCTIONS 6 3 0 41.74187100 -0.0332732 0.0000000 0.00000000 14.15664230 0.0888693 0.0000000 0.00000000 5.22660844 -0.0752374 0.0000000 0.00000000 2.06003711 0.0715882 0.0000000 0.00000000 0.84625938 0.0000000 -0.0382502 0.00000000 0.35260807 0.0000000 0.0000000 0.02599717 $ D-TYPE FUNCTIONS 5 2 0 28.71562600 0.0431051 0.0000000 8.62660000 0.0037001 0.0000000 2.85055000 -0.0260349 0.0000000 1.00201100 0.0722640 0.0000000 0.35987300 0.0000000 0.0375216 $ F-TYPE FUNCTIONS 1 1 0 1.00456621 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.10000000 1.0000000 a 17 $ CHLORINE (5s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 12 5 0 4097.08041000 1.9805451 0.0000000 0.00000000 0.00000000 0.00000000 1203.08319000 5.3097345 0.0000000 0.00000000 0.00000000 0.00000000 386.28094800 13.2352655 0.0000000 0.00000000 0.00000000 0.00000000 135.33769000 10.7149960 0.0000000 0.00000000 0.00000000 0.00000000 51.56704600 -1.3256511 0.0000000 0.00000000 0.00000000 0.00000000 21.26103400 2.7118036 0.0000000 0.00000000 0.00000000 0.00000000 9.42013500 7.5464051 0.0000000 0.00000000 0.00000000 0.00000000 4.44522800 1.7360362 0.0000000 0.00000000 0.00000000 0.00000000 2.20939900 0.0000000 -1.4019750 0.00000000 0.00000000 0.00000000 1.14157500 0.0000000 0.0000000 0.98271974 0.00000000 0.00000000 0.60418200 0.0000000 0.0000000 0.00000000 0.46417859 0.00000000 0.32237800 0.0000000 0.0000000 0.00000000 0.00000000 0.36933689 $ P-TYPE FUNCTIONS 6 3 0 51.84999030 0.0359336 0.0000000 0.00000000 17.58478350 -0.0869599 0.0000000 0.00000000 6.49227240 0.0721211 0.0000000 0.00000000 2.55889115 -0.0634202 0.0000000 0.00000000 1.05118768 0.0000000 0.0264152 0.00000000 0.43799487 0.0000000 0.0000000 -0.01976707 $ D-TYPE FUNCTIONS 5 2 0 34.70555000 -0.0548704 0.0000000 10.70442700 -0.0061902 0.0000000 3.56806700 0.0337450 0.0000000 1.24984800 -0.0905232 0.0000000 0.44536000 0.0000000 0.0418680 $ F-TYPE FUNCTIONS 1 1 0 1.18721461 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.30000000 1.0000000 a 18 $ ARGON (5s,3p,2d,1f) $ S-TYPE FUNCTIONS 12 5 0 4620.80404000 2.1352320 0.0000000 0.00000000 0.00000000 0.00000000 1374.29205000 5.6522345 0.0000000 0.00000000 0.00000000 0.00000000 446.44822800 14.1027177 0.0000000 0.00000000 0.00000000 0.00000000 158.08289300 12.0399277 0.0000000 0.00000000 0.00000000 0.00000000 60.80344900 -1.2470156 0.0000000 0.00000000 0.00000000 0.00000000 25.27622600 2.6011932 0.0000000 0.00000000 0.00000000 0.00000000 11.27840900 8.7046104 0.0000000 0.00000000 0.00000000 0.00000000 5.35391500 2.2519029 0.0000000 0.00000000 0.00000000 0.00000000 2.67438100 0.0000000 -1.9977133 0.00000000 0.00000000 0.00000000 1.38771700 0.0000000 0.0000000 1.37290316 0.00000000 0.00000000 0.73723300 0.0000000 0.0000000 0.00000000 0.56969048 0.00000000 0.39479500 0.0000000 0.0000000 0.00000000 0.00000000 0.51291992 $ P-TYPE FUNCTIONS 6 3 0 63.19533100 0.0038553 0.0000000 0.00000000 21.43252500 -0.0075629 0.0000000 0.00000000 7.91285210 0.0110643 0.0000000 0.00000000 3.11880430 -0.0163324 0.0000000 0.00000000 1.28119890 0.0000000 0.0214024 0.00000000 0.53383290 0.0000000 0.0000000 -0.01504615 $ D-TYPE FUNCTIONS 5 2 0 89.76640050 -0.0024913 0.0000000 23.21569850 -0.0037048 0.0000000 6.69329640 0.0024780 0.0000000 2.07246860 -0.0030405 0.0000000 0.65792654 0.0000000 -0.0088279 $ F-TYPE FUNCTIONS 1 1 0 1.39199999 -0.0009478 a 19 $ POTASSIUM (6s,2p,2d,1f) $ S-TYPE FUNCTIONS 16 6 0 10737.35380 0.9136365 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4120.32231000 1.5368803 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1624.88943000 4.9654196 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 657.64744500 10.4076084 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 272.77349300 14.2019224 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 115.76005800 5.5146624 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 50.17832000 -2.4566354 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 22.17554700 6.6305967 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 9.97200500 8.9045631 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4.55346300 -1.4838447 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.10673400 0.0000000 0.1284569 0.00000000 0.00000000 0.00000000 0.00000000 0.98538200 0.0000000 1.7066462 0.00000000 0.00000000 0.00000000 0.00000000 0.46484900 0.0000000 0.0000000 0.33597318 0.00000000 0.00000000 0.00000000 0.22064300 0.0000000 0.0000000 0.00000000 0.00017810 0.00000000 0.00000000 0.10511900 0.0000000 0.0000000 0.00000000 0.00000000 0.00575921 0.00000000 0.05014300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.02745457 $ P-TYPE FUNCTIONS 4 2 0 0.90193900 -0.0090222 0.0000000 0.31777700 0.0108209 0.0000000 0.13492700 -0.0003726 0.0000000 0.61495000 0.0000000 -0.0157367 $ D-TYPE FUNCTIONS 4 2 0 2.88853200 0.0004281 0.0000000 0.86532800 0.0001273 0.0000000 0.26454000 -0.0013822 0.0000000 0.81429000 0.0000000 0.0033488 $ F-TYPE FUNCTIONS 1 1 0 0.24897200 -0.0001150 a 20 $ CALCIUM (6s,2p,2d,1f) $ S-TYPE FUNCTIONS 16 6 0 17876.40270 0.6016086 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6236.15617000 1.3399238 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2269.45107000 4.5338572 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 860.30577100 10.6237411 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 339.12491100 16.2301910 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 138.72891400 7.4087961 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 58.75897600 -2.8566177 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 25.70110800 7.0829553 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 11.57553100 10.3282304 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5.35125700 -1.9388125 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.53040700 0.0000000 0.1119714 0.00000000 0.00000000 0.00000000 0.00000000 1.21934800 0.0000000 2.1669299 0.00000000 0.00000000 0.00000000 0.00000000 0.59642200 0.0000000 0.0000000 0.34345164 0.00000000 0.00000000 0.00000000 0.29490000 0.0000000 0.0000000 0.00000000 0.03749973 0.00000000 0.00000000 0.14677000 0.0000000 0.0000000 0.00000000 0.00000000 0.05509684 0.00000000 0.07320700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.05894361 $ P-TYPE FUNCTIONS 4 2 0 7.35849500 0.0125595 0.0000000 3.44117700 -0.0446691 0.0000000 1.94420000 0.0722831 0.0000000 1.18032600 0.0000000 -0.0348937 $ D-TYPE FUNCTIONS 4 2 0 0.52226200 -0.0076634 0.0000000 0.20145100 0.0121550 0.0000000 0.90202000 0.0017392 0.0000000 0.42677000 0.0000000 -0.0004590 $ F-TYPE FUNCTIONS 1 1 0 0.14784300 0.0038480 a 21 $ SCANDIUM (6s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 12111.03180 1.1899955 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4731.60352000 1.8485368 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1899.74196000 6.0053103 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 782.81285500 12.1609681 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 330.56840100 16.2673857 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 142.82775400 6.2695416 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 63.03256800 -3.0418497 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 28.36080400 8.0057615 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 12.98441200 11.1624120 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.03639100 -2.3532525 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.84342200 0.0000000 0.3257523 0.00000000 0.00000000 0.00000000 0.00000000 1.35404300 0.0000000 2.4918114 0.00000000 0.00000000 0.00000000 0.00000000 0.65033400 0.0000000 0.0000000 0.35879285 0.00000000 0.00000000 0.00000000 0.31427600 0.0000000 0.0000000 0.00000000 0.08484089 0.00000000 0.00000000 0.15244000 0.0000000 0.0000000 0.00000000 0.00000000 0.06805558 0.00000000 0.07403200 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.02487008 $ P-TYPE FUNCTIONS 4 4 0 2.05792980 1.0000000 0.0000000 0.00000000 0.00000000 0.77110677 0.0000000 1.0000000 0.00000000 0.00000000 0.31254328 0.0000000 0.0000000 1.00000000 0.00000000 0.13022637 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 7.26661900 0.0228085 0.0000000 0.00000000 2.26096600 0.0717081 0.0000000 0.00000000 0.79220200 0.0000000 0.0643177 0.00000000 0.28975300 0.0000000 0.0000000 0.03321151 $ F-TYPE FUNCTIONS 3 3 0 2.10745790 1.0000000 0.0000000 0.00000000 0.81056073 0.0000000 1.0000000 0.00000000 0.32422429 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 8.07289000 0.0645043 0.0000000 2.80936400 0.1099918 0.0000000 0.99531100 0.0825812 0.0000000 0.35475700 0.0000000 0.0337226 a 22 $ TITANIUM (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 11741.26180 1.4668138 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3896.11238000 3.6274432 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1366.68455000 10.6661239 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 506.17401300 19.1894563 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 197.62067900 12.1032927 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 81.16794300 -3.3420654 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 34.98399200 6.9437257 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 15.77534700 13.5563980 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 7.41605500 -1.8386793 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.61970700 -0.6517641 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.82585700 0.0000000 2.9975058 0.00000000 0.00000000 0.00000000 0.00000000 0.94692200 0.0000000 0.8670418 0.00000000 0.00000000 0.00000000 0.00000000 0.50208200 0.0000000 0.0000000 0.11661173 0.00000000 0.00000000 0.00000000 0.27054100 0.0000000 0.0000000 0.00000000 0.00672510 0.00000000 0.00000000 0.14721300 0.0000000 0.0000000 0.00000000 0.00000000 0.08440778 0.00000000 0.08036900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.04269773 $ P-TYPE FUNCTIONS 4 4 0 2.31598962 1.0000000 0.0000000 0.00000000 0.00000000 0.86780187 0.0000000 1.0000000 0.00000000 0.00000000 0.35173552 0.0000000 0.0000000 1.00000000 0.00000000 0.14655646 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 6.23666600 0.0586562 0.0000000 2.36921300 0.1349108 0.0000000 0.91546100 0.0843927 0.0000000 0.35576600 0.0000000 0.0148068 $ F-TYPE FUNCTIONS 3 3 0 2.74153601 1.0000000 0.0000000 0.00000000 1.05443693 0.0000000 1.0000000 0.00000000 0.42177477 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 10.57544300 0.0813474 0.0000000 3.63036300 0.1433124 0.0000000 1.36530400 0.0874095 0.0000000 0.53035200 0.0000000 0.0188662 a 23 $ VANADIUM (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 12144.54840 1.6895858 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4090.54722000 3.9678845 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1453.53223000 11.6364308 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 544.19969900 20.4194258 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 214.32301900 12.6802178 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 88.60643600 -3.7437848 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 38.35869400 7.8917486 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 17.33703800 14.6298860 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 8.15256700 -2.4861367 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.97283100 -0.3321891 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.99735500 0.0000000 3.3772744 0.00000000 0.00000000 0.00000000 0.00000000 1.03090700 0.0000000 0.9666896 0.00000000 0.00000000 0.00000000 0.00000000 0.54333700 0.0000000 0.0000000 0.14610881 0.00000000 0.00000000 0.00000000 0.29075500 0.0000000 0.0000000 0.00000000 0.02218525 0.00000000 0.00000000 0.15703600 0.0000000 0.0000000 0.00000000 0.00000000 0.08535787 0.00000000 0.08507800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.04308577 $ P-TYPE FUNCTIONS 4 4 0 2.53219895 1.0000000 0.0000000 0.00000000 0.00000000 0.94881555 0.0000000 1.0000000 0.00000000 0.00000000 0.38457180 0.0000000 0.0000000 1.00000000 0.00000000 0.16023825 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 6.90779900 0.0688419 0.0000000 2.58671150 0.1377819 0.0000000 1.01227500 0.0740616 0.0000000 0.40236900 0.0000000 0.0115969 $ F-TYPE FUNCTIONS 3 3 0 3.28352762 1.0000000 0.0000000 0.00000000 1.26289524 0.0000000 1.0000000 0.00000000 0.50515809 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 12.31328300 -0.0957574 0.0000000 4.30026200 -0.1647509 0.0000000 1.64902000 -0.0985140 0.0000000 0.65370800 0.0000000 -0.0220365 a 24 $ CHROMIUM (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 12542.69720 1.9396609 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4376.16594000 4.0778787 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1604.41232000 12.0402822 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 617.25050900 20.9147108 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 248.76503200 14.5667269 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 104.80967800 -3.4812130 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 46.05014500 6.2060873 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 21.03946300 16.7846463 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 9.96292800 -1.0008852 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4.87169800 -1.6219546 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.44979600 0.0000000 3.9868067 0.00000000 0.00000000 0.00000000 0.00000000 1.26120300 0.0000000 1.3391650 0.00000000 0.00000000 0.00000000 0.00000000 0.66152600 0.0000000 0.0000000 0.42233673 0.00000000 0.00000000 0.00000000 0.35171700 0.0000000 0.0000000 0.00000000 0.06953542 0.00000000 0.00000000 0.18854200 0.0000000 0.0000000 0.00000000 0.00000000 0.11045773 0.00000000 0.10134900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.06065213 $ P-TYPE FUNCTIONS 4 4 0 2.72072805 1.0000000 0.0000000 0.00000000 0.00000000 1.01945745 0.0000000 1.0000000 0.00000000 0.00000000 0.41320422 0.0000000 0.0000000 1.00000000 0.00000000 0.17216843 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 7.57893200 0.1489407 0.0000000 2.80421000 0.2705603 0.0000000 1.10908900 0.1321729 0.0000000 0.44897200 0.0000000 0.0171928 $ F-TYPE FUNCTIONS 3 3 0 2.85945066 1.0000000 0.0000000 0.00000000 1.09978872 0.0000000 1.0000000 0.00000000 0.43991549 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 13.47992400 0.1144008 0.0000000 4.61635800 0.1874981 0.0000000 1.70714600 0.1012925 0.0000000 0.64856900 0.0000000 0.0146129 a 25 $ MANGANESE (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 12991.43000 2.1869522 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4434.44278000 4.8412089 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1593.83118000 14.1058372 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 602.40907900 23.3247601 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 239.03319800 12.9038948 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 99.36791000 -4.8140484 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 43.16958700 11.5963167 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 19.54268700 15.5280789 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 9.18750300 -4.5682216 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4.46837200 1.3277938 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.23859300 0.0000000 3.9064186 0.00000000 0.00000000 0.00000000 0.00000000 1.14980900 0.0000000 1.1336210 0.00000000 0.00000000 0.00000000 0.00000000 0.60240200 0.0000000 0.0000000 0.13304378 0.00000000 0.00000000 0.00000000 0.32018600 0.0000000 0.0000000 0.00000000 0.06667091 0.00000000 0.00000000 0.17167900 0.0000000 0.0000000 0.00000000 0.00000000 0.07742915 0.00000000 0.09232200 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.04330246 $ P-TYPE FUNCTIONS 4 4 0 2.90306049 1.0000000 0.0000000 0.00000000 0.00000000 1.08777746 0.0000000 1.0000000 0.00000000 0.00000000 0.44089553 0.0000000 0.0000000 1.00000000 0.00000000 0.18370647 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 20.55459100 -0.0157867 0.0000000 6.38583200 0.0069924 0.0000000 2.28018900 0.0101476 0.0000000 0.85683700 0.0000000 -0.0161030 $ F-TYPE FUNCTIONS 3 3 0 4.38661677 1.0000000 0.0000000 0.00000000 1.68716030 0.0000000 1.0000000 0.00000000 0.67486412 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 21.38616900 0.0663616 0.0000000 7.23747200 0.1438441 0.0000000 2.56798000 0.0925229 0.0000000 0.92612300 0.0000000 0.0235787 a 26 $ IRON (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 13280.74690 2.4941590 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4555.93194000 5.3913269 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1645.24364000 15.5768087 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 624.60170900 24.8296595 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 248.86609300 12.5990020 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 103.85349100 -5.2709326 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 45.27861300 13.8443326 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 20.56439300 15.4918296 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 9.69677400 -5.5202900 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4.72897700 2.2952655 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.37510000 0.0000000 4.1161824 0.00000000 0.00000000 0.00000000 0.00000000 1.22274400 0.0000000 1.2324592 0.00000000 0.00000000 0.00000000 0.00000000 0.64199200 0.0000000 0.0000000 0.12922793 0.00000000 0.00000000 0.00000000 0.34192300 0.0000000 0.0000000 0.00000000 0.09483559 0.00000000 0.00000000 0.18369300 0.0000000 0.0000000 0.00000000 0.00000000 0.07609497 0.00000000 0.09897400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.04546964 $ P-TYPE FUNCTIONS 4 4 0 3.08055495 1.0000000 0.0000000 0.00000000 0.00000000 1.15428468 0.0000000 1.0000000 0.00000000 0.00000000 0.46785209 0.0000000 0.0000000 1.00000000 0.00000000 0.19493837 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 10.08270200 0.0511318 0.0000000 4.06361600 0.0838745 0.0000000 1.67243900 0.0604216 0.0000000 0.69321000 0.0000000 0.0151585 $ F-TYPE FUNCTIONS 3 3 0 0.73048786 1.0000000 0.0000000 0.00000000 1.82621966 0.0000000 1.0000000 0.00000000 4.74817111 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 18.28354900 0.0835378 0.0000000 6.21035900 0.1425065 0.0000000 2.26352000 0.0795757 0.0000000 0.84558000 0.0000000 0.0188014 a 27 $ COBALT (6s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 16 6 0 14890.77660 2.5200848 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5011.33863000 5.7616179 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1782.88257000 16.6061460 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 669.72941400 26.6472668 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 265.21018400 12.9329970 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 110.48771900 -5.6001249 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 48.30408300 15.4643586 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 22.09487400 15.9290012 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 10.53649900 -6.1526433 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5.21698300 2.6578995 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.66959900 0.0000000 4.4696277 0.00000000 0.00000000 0.00000000 0.00000000 1.40454700 0.0000000 1.5020471 0.00000000 0.00000000 0.00000000 0.00000000 0.75552100 0.0000000 0.0000000 0.21192488 0.00000000 0.00000000 0.00000000 0.41301100 0.0000000 0.0000000 0.00000000 0.11055689 0.00000000 0.00000000 0.22800000 0.0000000 0.0000000 0.00000000 0.00000000 0.10416493 0.00000000 0.12628000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.05825387 $ P-TYPE FUNCTIONS 4 4 0 3.23825416 1.0000000 0.0000000 0.00000000 0.00000000 1.21337461 0.0000000 1.0000000 0.00000000 0.00000000 0.49180229 0.0000000 0.0000000 1.00000000 0.00000000 0.20491762 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 10.70510200 0.0731129 0.0000000 0.00000000 4.05188000 0.1237155 0.0000000 0.00000000 1.54112500 0.0000000 0.0541679 0.00000000 0.58712000 0.0000000 0.0000000 0.00611389 $ F-TYPE FUNCTIONS 3 3 0 0.80030020 1.0000000 0.0000000 0.00000000 2.00075049 0.0000000 1.0000000 0.00000000 5.20195127 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 20.35036100 0.1489197 0.0000000 6.89038800 0.2481837 0.0000000 2.51199000 0.1307513 0.0000000 0.93981600 0.0000000 0.0273915 a 28 $ NICKEL (7s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 17 7 0 16946.51430 2.5386398 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6055.90923000 4.7829745 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2273.44576000 14.6731908 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 895.60244800 25.1089197 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 369.71209300 20.1545209 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 159.65513500 -3.6146021 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.97400400 5.0367018 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.78971500 22.3492006 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.47345300 2.2170201 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.31342500 -4.8724037 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.32716600 0.0000000 6.3784079 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.31378600 0.0000000 2.7051744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.26547100 0.0000000 0.0000000 1.63803373 0.00000000 0.00000000 0.00000000 0.00000000 0.70463900 0.0000000 0.0000000 0.00000000 0.25608636 0.00000000 0.00000000 0.00000000 0.39749300 0.0000000 0.0000000 0.00000000 0.00000000 0.33711354 0.00000000 0.00000000 0.22600400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 -0.03222894 0.00000000 0.12884000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09290945 $ P-TYPE FUNCTIONS 4 4 0 3.37469360 1.0000000 0.0000000 0.00000000 0.00000000 1.26449850 0.0000000 1.0000000 0.00000000 0.00000000 0.51252371 0.0000000 0.0000000 1.00000000 0.00000000 0.21355155 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 11.63109000 -0.0761094 0.0000000 4.34717200 -0.1105237 0.0000000 1.65023900 -0.0600777 0.0000000 0.62974000 0.0000000 -0.0070971 $ F-TYPE FUNCTIONS 3 3 0 0.87471844 1.0000000 0.0000000 0.00000000 2.18679609 0.0000000 1.0000000 0.00000000 5.68566983 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 22.51733700 0.1455880 0.0000000 7.62090900 0.2432443 0.0000000 2.70958300 0.1231351 0.0000000 0.97988400 0.0000000 0.0212353 a 29 $ COPPER (7s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 17 7 0 18942.62600 2.5707580 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6692.60718000 4.9308786 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2487.16950000 15.4159538 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 971.19106400 26.5746865 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 397.92066100 21.5879180 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 170.78102600 -4.1487355 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76.61888700 6.0728494 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.84420500 23.7402827 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.43598000 1.2924812 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.79010800 -4.5333931 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.57569200 0.0000000 7.0088763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.44935700 0.0000000 2.8931142 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.34224700 0.0000000 0.0000000 1.73720863 0.00000000 0.00000000 0.00000000 0.00000000 0.74938200 0.0000000 0.0000000 0.00000000 0.11792364 0.00000000 0.00000000 0.00000000 0.42407900 0.0000000 0.0000000 0.00000000 0.00000000 0.16411050 0.00000000 0.00000000 0.24196400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.05878702 0.00000000 0.13843600 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08675038 $ P-TYPE FUNCTIONS 4 4 0 3.43520112 73.0169569 0.0000000 0.00000000 0.00000000 1.28717068 0.0000000 9.7254633 0.00000000 0.00000000 0.52171315 0.0000000 0.0000000 1.75088628 0.00000000 0.21738048 0.0000000 0.0000000 0.00000000 0.02089881 $ D-TYPE FUNCTIONS 4 2 0 12.65447700 0.0873542 0.0000000 4.69589900 0.1249744 0.0000000 1.76481900 0.0607547 0.0000000 0.66609000 0.0000000 0.0057539 $ F-TYPE FUNCTIONS 3 3 0 5.05414019 0.3158590 0.0000000 0.00000000 1.94390007 0.0000000 -0.0015524 0.00000000 0.77756003 0.0000000 0.0000000 0.00424752 $ G-TYPE FUNCTIONS 4 2 0 23.21669200 0.1301442 0.0000000 7.84863100 0.1976526 0.0000000 2.78019800 0.0896906 0.0000000 1.00077500 0.0000000 0.0122314 a 30 $ ZINC (7s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 17 7 0 18187.96560 3.0978006 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6792.96241000 4.9772970 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2648.30444000 15.8076964 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1076.40227000 26.3790367 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 455.44819800 23.6090845 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 200.26674600 -2.4672813 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.33008800 2.6392964 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.09840000 25.1044859 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.99096500 5.4683624 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.52165500 -6.6453201 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.41065700 0.0000000 7.4686302 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.84477300 0.0000000 3.8862164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.52366000 0.0000000 0.0000000 2.04483011 0.00000000 0.00000000 0.00000000 0.00000000 0.82811000 0.0000000 0.0000000 0.00000000 0.15064812 0.00000000 0.00000000 0.00000000 0.45487200 0.0000000 0.0000000 0.00000000 0.00000000 0.34323380 0.00000000 0.00000000 0.25146300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 -0.01867062 0.00000000 0.13931300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09296290 $ P-TYPE FUNCTIONS 4 4 0 3.74062853 -0.0303658 0.0000000 0.00000000 0.00000000 1.40161441 0.0000000 0.0253038 0.00000000 0.00000000 0.56809922 0.0000000 0.0000000 -0.00904182 0.00000000 0.23670801 0.0000000 0.0000000 0.00000000 0.01141149 $ D-TYPE FUNCTIONS 4 2 0 13.67786400 -0.0078532 0.0000000 5.04462600 0.0292652 0.0000000 1.87939900 -0.0228386 0.0000000 0.70244000 0.0000000 0.0070931 $ F-TYPE FUNCTIONS 3 3 0 6.75682588 0.0025419 0.0000000 0.00000000 2.59877918 0.0000000 0.0005340 0.00000000 1.03951167 0.0000000 0.0000000 -0.00139947 $ G-TYPE FUNCTIONS 4 2 0 23.91604700 -0.0029283 0.0000000 8.07635300 -0.0073989 0.0000000 2.85081300 0.0010622 0.0000000 1.02166600 0.0000000 -0.0019394 a 31 $ GALLIUM (6s,4p,2d,1f) $ S-TYPE FUNCTIONS 16 6 0 17947.03950 3.5743034 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 7922.16536000 3.3937289 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3518.77746000 11.9114220 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1571.99720000 22.0500465 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 706.05046000 27.2397547 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 318.67834200 11.3882586 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 144.48013400 -7.6041313 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 65.76665900 20.9801721 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 30.04321200 18.8609233 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 13.76666100 -8.4642883 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.32483700 0.0000000 7.2309280 0.00000000 0.00000000 0.00000000 0.00000000 2.91208300 0.0000000 6.2095866 0.00000000 0.00000000 0.00000000 0.00000000 1.34303100 0.0000000 0.0000000 0.73875466 0.00000000 0.00000000 0.00000000 0.62013800 0.0000000 0.0000000 0.00000000 0.16607840 0.00000000 0.00000000 0.28655200 0.0000000 0.0000000 0.00000000 0.00000000 0.25908435 0.00000000 0.13244100 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.02963249 $ P-TYPE FUNCTIONS 4 4 0 1.90022400 0.0114963 0.0000000 0.00000000 0.00000000 0.72099400 0.0000000 -0.0112123 0.00000000 0.00000000 0.29380300 0.0000000 0.0000000 -0.01881965 0.00000000 0.12275100 0.0000000 0.0000000 0.00000000 0.01281854 $ D-TYPE FUNCTIONS 4 2 0 4.45194400 0.0262801 0.0000000 1.56407300 -0.0328621 0.0000000 0.59838600 0.0331426 0.0000000 0.23592900 0.0000000 0.0180242 $ F-TYPE FUNCTIONS 1 1 0 0.37858500 0.0102352 a 32 $ GERMANIUM (6s,4p,2d,1f,1g) $ S-TYPE FUNCTIONS 16 6 0 19411.27560 3.7093713 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 8687.03880000 3.2954818 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3898.10051000 11.9600561 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1753.53519000 22.3669845 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 790.62781000 28.6681519 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 357.22447800 13.7076609 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 161.70993400 -8.3100859 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 73.32851700 20.8135305 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 33.30149500 21.4793389 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 15.14337500 -9.3734214 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.89386800 0.0000000 8.2086493 0.00000000 0.00000000 0.00000000 0.00000000 3.14121300 0.0000000 6.9938464 0.00000000 0.00000000 0.00000000 0.00000000 1.43231600 0.0000000 0.0000000 0.50763304 0.00000000 0.00000000 0.00000000 0.65343000 0.0000000 0.0000000 0.00000000 0.18920648 0.00000000 0.00000000 0.29818900 0.0000000 0.0000000 0.00000000 0.00000000 0.28802491 0.00000000 0.13609100 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.08079445 $ P-TYPE FUNCTIONS 4 4 0 2.98062086 1.0000000 0.0000000 0.00000000 0.00000000 1.11683935 0.0000000 1.0000000 0.00000000 0.00000000 0.45267483 0.0000000 0.0000000 1.00000000 0.00000000 0.18861451 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 9.39473000 -0.0232603 0.0000000 3.21049900 0.0078339 0.0000000 1.18694500 0.0082328 0.0000000 0.46148800 -0.0473764 0.0000000 0.18257100 0.0000000 -0.0185592 $ F-TYPE FUNCTIONS 1 1 0 0.44931500 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.49200000 1.0000000 a 33 $ ARSENIC (6s,4p,2d,1f,1g) $ S-TYPE FUNCTIONS 16 6 0 29520.49350 2.3948601 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 12150.79500 3.4244738 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5085.99345000 10.5102384 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2162.75739000 22.6589532 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 933.35966000 31.5940658 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 408.34374900 17.3438388 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 180.90225000 -8.7862694 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 81.05669800 20.5693913 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 36.68833600 24.1633034 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 16.75373600 -10.3429893 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 7.70859500 0.0000000 8.5332454 0.00000000 0.00000000 0.00000000 0.00000000 3.56895400 0.0000000 8.2514616 0.00000000 0.00000000 0.00000000 0.00000000 1.66042700 0.0000000 0.0000000 0.27797924 0.00000000 0.00000000 0.00000000 0.77520200 0.0000000 0.0000000 0.00000000 0.21885509 0.00000000 0.00000000 0.36267800 0.0000000 0.0000000 0.00000000 0.00000000 0.45559282 0.00000000 0.16979800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.11565690 $ P-TYPE FUNCTIONS 4 4 0 3.75204767 1.0000000 0.0000000 0.00000000 0.00000000 1.40589316 0.0000000 1.0000000 0.00000000 0.00000000 0.56983348 0.0000000 0.0000000 1.00000000 0.00000000 0.23743062 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 14.40813800 0.0053787 0.0000000 4.75934700 0.0009926 0.0000000 1.69657350 -0.0045065 0.0000000 0.63516400 0.0119825 0.0000000 0.24197950 0.0000000 0.0118479 $ F-TYPE FUNCTIONS 1 1 0 0.53515982 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.58600000 1.0000000 a 34 $ SELENIUM (6s,4p,2d,1f,1g) $ S-TYPE FUNCTIONS 16 6 0 28424.07940 2.9009773 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 11965.44300 3.5504131 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5109.12776000 11.6734971 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2210.86522000 23.7222947 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 968.68087300 32.7407785 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 429.33047100 17.2858406 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 192.29577600 -9.0727913 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 86.95112300 21.2940426 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 39.65110900 25.9200243 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 18.21568800 -11.4028431 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 8.42113600 0.0000000 9.3537013 0.00000000 0.00000000 0.00000000 0.00000000 3.91332900 0.0000000 9.2783593 0.00000000 0.00000000 0.00000000 0.00000000 1.82591500 0.0000000 0.0000000 -0.11953816 0.00000000 0.00000000 0.00000000 0.85442700 0.0000000 0.0000000 0.00000000 0.36555754 0.00000000 0.00000000 0.40052300 0.0000000 0.0000000 0.00000000 0.00000000 0.57919518 0.00000000 0.18786000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.13324768 $ P-TYPE FUNCTIONS 4 4 0 4.45082971 1.0000000 0.0000000 0.00000000 0.00000000 1.66772696 0.0000000 1.0000000 0.00000000 0.00000000 0.67595937 0.0000000 0.0000000 1.00000000 0.00000000 0.28164974 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 19.42154600 0.0112297 0.0000000 6.30819500 0.0261954 0.0000000 2.20620200 -0.0389403 0.0000000 0.80884000 0.0635708 0.0000000 0.30138800 0.0000000 0.0342123 $ F-TYPE FUNCTIONS 1 1 0 0.61735160 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.67600000 1.0000000 a 35 $ BROMINE (6s,4p,2d,1f,1g) $ S-TYPE FUNCTIONS 16 6 0 30913.13860 2.9240025 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 10271.90370 7.0592487 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3613.36292000 21.3032000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1344.06976000 38.7037075 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 527.84275700 25.7724931 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 218.41776900 -8.8049695 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 94.99162700 20.5023810 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 43.28901600 29.2761036 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 20.59684200 -12.7127714 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 10.18912700 7.1433738 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5.21576200 0.0000000 11.0417160 0.00000000 0.00000000 0.00000000 0.00000000 2.74810400 0.0000000 2.4440798 0.00000000 0.00000000 0.00000000 0.00000000 1.48167900 0.0000000 0.0000000 -1.22802368 0.00000000 0.00000000 0.00000000 0.81239200 0.0000000 0.0000000 0.00000000 1.12822095 0.00000000 0.00000000 0.44999900 0.0000000 0.0000000 0.00000000 0.00000000 0.34099040 0.00000000 0.25011800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.28184906 $ P-TYPE FUNCTIONS 4 4 0 5.24719287 1.0000000 0.0000000 0.00000000 0.00000000 1.96612443 0.0000000 1.0000000 0.00000000 0.00000000 0.79690517 0.0000000 0.0000000 1.00000000 0.00000000 0.33204382 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 7.98887400 -0.0551292 0.0000000 3.34200800 0.0578801 0.0000000 1.45718400 -0.0278269 0.0000000 0.65190000 -0.0649049 0.0000000 0.29419300 0.0000000 -0.0191143 $ F-TYPE FUNCTIONS 1 1 0 0.71050228 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.77800000 1.0000000 a 36 $ KRYPTON (7s,4p,2d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 28150.84840 3.8032489 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12247.09120 3.6959640 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5379.15537000 13.6247002 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2383.88443000 25.6419144 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1065.34302000 35.2484091 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 479.80337400 18.0240420 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 217.63898400 -9.8402094 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.36504600 23.1400585 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45.63232300 29.3792225 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.06526200 -13.9890820 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.76844300 0.0000000 11.9995444 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.54729100 0.0000000 11.0351514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.12349100 0.0000000 0.0000000 -1.50376854 0.00000000 0.00000000 0.00000000 0.00000000 0.99407000 0.0000000 0.0000000 0.00000000 1.07556113 0.00000000 0.00000000 0.00000000 0.46617400 0.0000000 0.0000000 0.00000000 0.00000000 0.79834999 0.00000000 0.00000000 0.21884700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.15068445 0.00000000 0.10277400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00633131 $ P-TYPE FUNCTIONS 4 4 0 6.11829760 -0.0098315 0.0000000 0.00000000 0.00000000 2.29252760 0.0000000 0.0211942 0.00000000 0.00000000 0.92920210 0.0000000 0.0000000 -0.02917046 0.00000000 0.38716750 0.0000000 0.0000000 0.00000000 0.01858504 $ D-TYPE FUNCTIONS 5 2 0 64.08916900 0.0011536 0.0000000 16.57496300 -0.0022297 0.0000000 4.77871230 -0.0000613 0.0000000 1.47964920 0.0008213 0.0000000 0.46972993 0.0000000 -0.0079807 $ F-TYPE FUNCTIONS 1 1 0 0.80900000 0.0029252 $ G-TYPE FUNCTIONS 1 1 0 0.88600000 0.0027394 a 37 $ RUBIDIUM (5s,2p,2d) $ S-TYPE FUNCTIONS 8 5 0 10.88721500 -0.1550225 0.0000000 0.00000000 0.00000000 0.00000000 4.96476100 1.1380053 0.0000000 0.00000000 0.00000000 0.00000000 2.30007300 -3.1188965 0.0000000 0.00000000 0.00000000 0.00000000 1.07964500 2.0133893 0.0000000 0.00000000 0.00000000 0.00000000 0.51203800 0.0000000 1.2660597 0.00000000 0.00000000 0.00000000 0.24465500 0.0000000 0.0000000 0.03949840 0.00000000 0.00000000 0.11742400 0.0000000 0.0000000 0.00000000 0.00608859 0.00000000 0.05644300 0.0000000 0.0000000 0.00000000 0.00000000 0.04913786 $ P-TYPE FUNCTIONS 4 2 0 0.55527200 -0.0120675 0.0000000 0.26911800 0.0151725 0.0000000 0.13101800 0.0002660 0.0000000 0.63880000 0.0000000 -0.0123742 $ D-TYPE FUNCTIONS 4 2 0 0.71644000 -0.0006631 0.0000000 0.35493700 0.0006181 0.0000000 0.17882000 -0.0025823 0.0000000 0.90602000 0.0000000 0.0038291 a 38 $ STRONTIUM (6s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 9 6 0 10.83291800 -0.1783549 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5.30735600 1.2533095 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.67182100 -2.9751030 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.37712900 1.3391639 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72393900 0.0000000 1.3936242 0.00000000 0.00000000 0.00000000 0.00000000 0.38655000 0.0000000 0.0000000 0.07821836 0.00000000 0.00000000 0.00000000 0.20874400 0.0000000 0.0000000 0.00000000 0.03275285 0.00000000 0.00000000 0.11350000 0.0000000 0.0000000 0.00000000 0.00000000 0.03654871 0.00000000 0.06185400 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.02334212 $ P-TYPE FUNCTIONS 3 3 0 0.40474300 -0.0400370 0.0000000 0.00000000 0.20063900 0.0000000 0.0251461 0.00000000 0.99471000 0.0000000 0.0000000 -0.01540285 $ D-TYPE FUNCTIONS 3 3 0 2.58535000 -0.0036390 0.0000000 0.00000000 1.31445900 0.0000000 0.0094867 0.00000000 0.67532800 0.0000000 0.0000000 -0.00285307 $ F-TYPE FUNCTIONS 2 2 0 2.98165600 0.0001965 0.0000000 1.07396400 0.0000000 -0.0158315 $ G-TYPE FUNCTIONS 1 1 0 0.16663500 1.0000000 a 39 $ YTTRIUM (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 8 6 0 41.82785700 0.0329031 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 16.45595200 -0.1892790 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.65591900 0.9558907 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.75542000 0.0000000 -2.8303194 0.00000000 0.00000000 0.00000000 0.00000000 1.16194200 0.0000000 0.0000000 2.53918347 0.00000000 0.00000000 0.00000000 0.49659200 0.0000000 0.0000000 0.00000000 0.56238486 0.00000000 0.00000000 0.21396500 0.0000000 0.0000000 0.00000000 0.00000000 0.03494306 0.00000000 0.09244200 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.09290730 $ P-TYPE FUNCTIONS 4 4 0 1.04725300 1.0000000 0.0000000 0.00000000 0.00000000 0.39240600 0.0000000 1.0000000 0.00000000 0.00000000 0.15904900 0.0000000 0.0000000 1.00000000 0.00000000 0.06627000 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 0.70489200 0.0523833 0.0000000 0.29808500 0.0242510 0.0000000 0.15582900 0.0120816 0.0000000 0.88424000 0.0000000 0.0042724 $ F-TYPE FUNCTIONS 3 3 0 0.80572400 1.0000000 0.0000000 0.00000000 0.30989300 0.0000000 1.0000000 0.00000000 0.12395700 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 1.48272800 0.0557497 0.0000000 0.63035300 0.0522991 0.0000000 0.29653300 0.0219696 0.0000000 0.14463300 0.0000000 0.0117473 a 40 $ ZIRCONIUM (6s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 10 6 0 10.74989000 -0.3395077 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5.93450400 2.2744591 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.33296000 -4.6273926 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.90042600 1.5098773 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.09777800 1.5782006 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.64098800 0.0000000 0.7716824 0.00000000 0.00000000 0.00000000 0.00000000 0.37744500 0.0000000 0.0000000 -0.00557439 0.00000000 0.00000000 0.00000000 0.22361300 0.0000000 0.0000000 0.00000000 0.14793936 0.00000000 0.00000000 0.13296400 0.0000000 0.0000000 0.00000000 0.00000000 0.04713271 0.00000000 0.07915900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.03275600 $ P-TYPE FUNCTIONS 4 4 0 1.10113093 1.0000000 0.0000000 0.00000000 0.00000000 0.41259402 0.0000000 1.0000000 0.00000000 0.00000000 0.16723169 0.0000000 0.0000000 1.00000000 0.00000000 0.06967987 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 6.03691800 0.0040862 0.0000000 1.91978700 -0.0029331 0.0000000 0.65196100 -0.0388482 0.0000000 0.22653400 0.0000000 -0.0138632 $ F-TYPE FUNCTIONS 3 3 0 1.07914340 1.0000000 0.0000000 0.00000000 0.41505510 0.0000000 1.0000000 0.00000000 0.16602200 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 1.78910400 0.0529532 0.0000000 0.76647400 0.0491877 0.0000000 0.38910700 0.0152577 0.0000000 0.21051300 0.0000000 0.0068161 a 41 $ NIOBIUM (6s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 8 6 0 14.03069900 -0.2894649 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.96646800 1.9276453 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.45902700 -4.6795994 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.71751900 0.0000000 2.7500630 0.00000000 0.00000000 0.00000000 0.00000000 0.85281400 0.0000000 0.0000000 1.50617305 0.00000000 0.00000000 0.00000000 0.42345800 0.0000000 0.0000000 0.00000000 0.15601743 0.00000000 0.00000000 0.21026600 0.0000000 0.0000000 0.00000000 0.00000000 0.16076931 0.00000000 0.10440700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.06713316 $ P-TYPE FUNCTIONS 4 4 0 1.25512500 1.0000000 0.0000000 0.00000000 0.00000000 0.47029560 0.0000000 1.0000000 0.00000000 0.00000000 0.19061910 0.0000000 0.0000000 1.00000000 0.00000000 0.07942460 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 3.08562300 -0.0185113 0.0000000 0.00000000 1.05246100 0.1209116 0.0000000 0.00000000 0.39716900 0.0000000 0.0757589 0.00000000 0.15539100 0.0000000 0.0000000 0.02068307 $ F-TYPE FUNCTIONS 3 3 0 1.30707500 1.0000000 0.0000000 0.00000000 0.50272100 0.0000000 1.0000000 0.00000000 0.20108800 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 1.82957300 0.0235860 0.0000000 0.90927900 0.0166337 0.0000000 0.50606800 0.0040018 0.0000000 0.29337800 0.0000000 0.0080890 a 42 $ MOLYBDENUM (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 15.33762300 -0.3175793 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.40356400 2.2222346 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.70217700 -5.4128544 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.90934600 0.0000000 2.8582041 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.01065200 0.0000000 0.0000000 1.78337800 0.00000000 0.00000000 0.00000000 0.00000000 0.54614400 0.0000000 0.0000000 0.00000000 0.44343765 0.00000000 0.00000000 0.00000000 0.29960400 0.0000000 0.0000000 0.00000000 0.00000000 0.13958103 0.00000000 0.00000000 0.16586700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.09434626 0.00000000 0.09210900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02781279 $ P-TYPE FUNCTIONS 4 4 0 1.33368000 1.0000000 0.0000000 0.00000000 0.00000000 0.49973000 0.0000000 1.0000000 0.00000000 0.00000000 0.20254900 0.0000000 0.0000000 1.00000000 0.00000000 0.08439500 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 3.53498600 -0.0272750 0.0000000 0.00000000 1.16073500 0.1647094 0.0000000 0.00000000 0.43220400 0.0000000 0.1054537 0.00000000 0.16845700 0.0000000 0.0000000 0.04055851 $ F-TYPE FUNCTIONS 3 3 0 1.52806800 1.0000000 0.0000000 0.00000000 0.58771800 0.0000000 1.0000000 0.00000000 0.23508700 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 2.11736400 -0.0588987 0.0000000 0.83902200 -0.0373202 0.0000000 0.39455600 -0.0094064 0.0000000 0.19785900 0.0000000 -0.0027120 a 43 $ TECHNETIUM (6s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 8 6 0 16.90367600 -0.3797807 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 8.24188600 2.4747037 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4.01858600 -6.1005274 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95938900 0.0000000 3.8858804 0.00000000 0.00000000 0.00000000 0.00000000 0.95536400 0.0000000 0.0000000 1.67737847 0.00000000 0.00000000 0.00000000 0.46582000 0.0000000 0.0000000 0.00000000 0.24501537 0.00000000 0.00000000 0.22712600 0.0000000 0.0000000 0.00000000 0.00000000 0.19970663 0.00000000 0.11074300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.06554865 $ P-TYPE FUNCTIONS 4 4 0 1.40598420 1.0000000 0.0000000 0.00000000 0.00000000 0.52682260 0.0000000 1.0000000 0.00000000 0.00000000 0.21353050 0.0000000 0.0000000 1.00000000 0.00000000 0.08897100 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 4.13460800 -0.0024368 0.0000000 0.00000000 1.47430950 0.0142781 0.0000000 0.00000000 0.58566900 0.0000000 0.0052373 0.00000000 0.24199200 0.0000000 0.0000000 -0.04966250 $ F-TYPE FUNCTIONS 3 3 0 1.77819230 1.0000000 0.0000000 0.00000000 0.68392011 0.0000000 1.0000000 0.00000000 0.27356804 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 4.92181100 0.0072713 0.0000000 1.97809500 0.0283253 0.0000000 0.93100100 0.0078163 0.0000000 0.46467700 0.0000000 0.0051616 a 44 $ RUTHENIUM (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 15.19520800 -0.6028798 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.28960000 3.7867794 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.53236300 -7.8231403 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.48275200 0.0000000 3.1248453 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.36211000 0.0000000 0.0000000 2.59685442 0.00000000 0.00000000 0.00000000 0.00000000 0.74819100 0.0000000 0.0000000 0.00000000 0.87227027 0.00000000 0.00000000 0.00000000 0.41132600 0.0000000 0.0000000 0.00000000 0.00000000 0.19647367 0.00000000 0.00000000 0.22624800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.17941273 0.00000000 0.12446800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04182009 $ P-TYPE FUNCTIONS 4 4 0 1.50156413 1.0000000 0.0000000 0.00000000 0.00000000 0.56263644 0.0000000 1.0000000 0.00000000 0.00000000 0.22804654 0.0000000 0.0000000 1.00000000 0.00000000 0.09501939 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 4.73423000 0.0296814 0.0000000 0.00000000 1.78788400 -0.1184429 0.0000000 0.00000000 0.73913400 0.0000000 -0.0659752 0.00000000 0.31552700 0.0000000 0.0000000 -0.01735939 $ F-TYPE FUNCTIONS 3 3 0 1.94722036 1.0000000 0.0000000 0.00000000 0.74893091 0.0000000 1.0000000 0.00000000 0.29957236 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 4.92181100 0.0072713 0.0000000 1.97809500 0.0283253 0.0000000 0.93100100 0.0078163 0.0000000 0.46467700 0.0000000 0.0051616 a 45 $ RHODIUM (7s,4p,4d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 49.26609900 0.1148288 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.43416400 -0.6499742 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.21581500 2.7837756 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.65197500 0.0000000 -6.7768092 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.11837500 0.0000000 0.0000000 4.76981380 0.00000000 0.00000000 0.00000000 0.00000000 0.96464800 0.0000000 0.0000000 0.00000000 1.87832183 0.00000000 0.00000000 0.00000000 0.43927400 0.0000000 0.0000000 0.00000000 0.00000000 0.28659559 0.00000000 0.00000000 0.20003300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.15497931 0.00000000 0.09109000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04919477 $ P-TYPE FUNCTIONS 4 4 0 1.35321300 1.0000000 0.0000000 0.00000000 0.00000000 0.50704900 0.0000000 1.0000000 0.00000000 0.00000000 0.20551600 0.0000000 0.0000000 1.00000000 0.00000000 0.85631700 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.02852100 -0.0138702 0.0000000 0.00000000 0.00000000 1.97028500 0.0000000 0.0367272 0.00000000 0.00000000 1.02053200 0.0000000 0.0000000 0.04013199 0.00000000 0.53920900 0.0000000 0.0000000 0.00000000 0.02067993 $ F-TYPE FUNCTIONS 3 3 0 1.81364500 1.0000000 0.0000000 0.00000000 0.69755600 0.0000000 1.0000000 0.00000000 0.27902200 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 7.69775200 -0.0080008 0.0000000 2.79648100 -0.1367456 0.0000000 1.08253300 -0.0685356 0.0000000 0.42841800 0.0000000 -0.0086554 a 46 $ PALLADIUM (7s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 47.40047900 0.1350703 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.28690200 -0.8324541 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.59581000 3.6347223 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.08554100 0.0000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.46002200 0.0000000 0.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.19730000 0.0000000 0.0000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.58530000 0.0000000 0.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.28688300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14074000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 1.35810102 1.0000000 0.0000000 0.00000000 0.00000000 0.50888070 0.0000000 1.0000000 0.00000000 0.00000000 0.20625840 0.0000000 0.0000000 1.00000000 0.00000000 0.08594100 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 20.18775900 0.0040497 0.0000000 5.95347000 0.0064990 0.0000000 1.83022800 -0.0925022 0.0000000 0.57072700 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.02083610 1.0000000 0.0000000 0.00000000 0.77724469 0.0000000 1.0000000 0.00000000 0.31089787 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 17.67489300 0.0144292 0.0000000 6.22277800 -0.0471664 0.0000000 2.21906300 -0.1100288 0.0000000 0.79473700 0.0000000 1.0000000 a 47 $ SILVER (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 47.21941000 0.1636462 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.10538700 -1.0170222 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.30595100 4.3051959 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.53225200 0.0000000 -9.4629346 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.70705800 0.0000000 0.0000000 5.36740536 0.00000000 0.00000000 0.00000000 0.00000000 1.32462800 0.0000000 0.0000000 0.00000000 3.05628528 0.00000000 0.00000000 0.00000000 0.64817300 0.0000000 0.0000000 0.00000000 0.00000000 0.60501652 0.00000000 0.00000000 0.31716700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.20914979 0.00000000 0.15519800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11094547 $ P-TYPE FUNCTIONS 4 4 0 1.43704200 1.0000000 0.0000000 0.00000000 0.00000000 0.53846000 0.0000000 1.0000000 0.00000000 0.00000000 0.21824700 0.0000000 0.0000000 1.00000000 0.00000000 0.09093600 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 6.88465200 0.0231641 0.0000000 0.00000000 2.74784400 -0.0835430 0.0000000 0.00000000 1.17620700 0.0000000 -0.0591754 0.00000000 0.51593400 0.0000000 0.0000000 -0.00536278 $ F-TYPE FUNCTIONS 3 3 0 2.24705400 1.0000000 0.0000000 0.00000000 0.86425100 0.0000000 1.0000000 0.00000000 0.34570000 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 4.27460000 -0.0797415 0.0000000 2.24974500 -0.0837676 0.0000000 1.37497400 -0.0096398 0.0000000 0.88807300 0.0000000 -0.0267549 a 48 $ CADMIUM (7s,4p,2d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 21.14263300 -0.7923391 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.20091500 5.1299229 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.93405700 -11.4029846 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.14378800 0.0000000 5.3481838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.66554800 0.0000000 0.0000000 3.86811899 0.00000000 0.00000000 0.00000000 0.00000000 0.88239600 0.0000000 0.0000000 0.00000000 1.06112271 0.00000000 0.00000000 0.00000000 0.46748900 0.0000000 0.0000000 0.00000000 0.00000000 0.27967436 0.00000000 0.00000000 0.24767300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.17595692 0.00000000 0.13121600 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04701741 $ P-TYPE FUNCTIONS 4 4 0 1.79977520 1.0000000 0.0000000 0.00000000 0.00000000 0.67437620 0.0000000 1.0000000 0.00000000 0.00000000 0.27333660 0.0000000 0.0000000 1.00000000 0.00000000 0.11389020 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 2 0 7.66514000 -0.0110037 0.0000000 3.13853900 0.0508270 0.0000000 1.41790500 -0.0231150 0.0000000 0.65805000 0.0000000 -0.0259389 $ F-TYPE FUNCTIONS 3 3 0 2.82881830 1.0000000 0.0000000 0.00000000 1.08800700 0.0000000 1.0000000 0.00000000 0.43520280 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 4.64024000 -0.0030184 0.0000000 2.45274700 -0.0240124 0.0000000 1.64272200 0.0270385 0.0000000 1.17047400 0.0000000 -0.0179327 a 49 $ INDIUM (3s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 5 3 0 1.69909700 0.0697920 0.0000000 0.00000000 0.69409900 -0.2987100 0.0000000 0.00000000 0.32726700 0.2448989 0.0000000 0.00000000 0.17003600 0.0000000 0.0758073 0.00000000 0.91453000 0.0000000 0.0000000 0.04142471 $ P-TYPE FUNCTIONS 3 3 0 0.67553933 0.0076286 0.0000000 0.00000000 0.26967638 0.0000000 -0.0263554 0.00000000 0.11236516 0.0000000 0.0000000 -0.00955190 $ D-TYPE FUNCTIONS 3 2 0 0.77437400 -0.0094747 0.0000000 0.29466800 0.0298199 0.0000000 0.11278700 0.0000000 0.0143301 $ F-TYPE FUNCTIONS 1 1 0 0.29223700 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.32000000 1.0000000 a 50 $ TIN (4s,3p,3d,1f,1g) $ S-TYPE FUNCTIONS 5 4 0 1.63491000 0.1846298 0.0000000 0.00000000 0.00000000 0.83168600 -0.5670645 0.0000000 0.00000000 0.00000000 0.42971700 0.0000000 0.3275707 0.00000000 0.00000000 0.22413600 0.0000000 0.0000000 0.16911216 0.00000000 0.11727800 0.0000000 0.0000000 0.00000000 0.07906556 $ P-TYPE FUNCTIONS 4 3 0 2.06910300 -0.0121224 0.0000000 0.00000000 0.81552500 0.0089582 0.0000000 0.00000000 0.33501600 0.0000000 0.0197811 0.00000000 0.13959000 0.0000000 0.0000000 0.00261012 $ D-TYPE FUNCTIONS 4 3 0 2.66251200 -0.0012008 0.0000000 0.00000000 0.99654600 0.0142763 0.0000000 0.00000000 0.38945800 0.0000000 -0.0376545 0.00000000 0.15447600 0.0000000 0.0000000 -0.01771634 $ F-TYPE FUNCTIONS 1 1 0 0.36599900 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.36600000 1.0000000 a 51 $ ANTIMONY (5s,3p,3d,1f,1g) $ S-TYPE FUNCTIONS 6 5 0 4.39205500 -0.0566192 0.0000000 0.00000000 0.00000000 0.00000000 2.12273900 0.3339063 0.0000000 0.00000000 0.00000000 0.00000000 1.03467900 0.0000000 -0.7147555 0.00000000 0.00000000 0.00000000 0.50741500 0.0000000 0.0000000 0.28007239 0.00000000 0.00000000 0.24975600 0.0000000 0.0000000 0.00000000 0.35876247 0.00000000 0.12308500 0.0000000 0.0000000 0.00000000 0.00000000 0.06316576 $ P-TYPE FUNCTIONS 4 3 0 2.60080500 -0.0148714 0.0000000 0.00000000 0.97452200 0.0119925 0.0000000 0.00000000 0.39499100 0.0000000 0.0243887 0.00000000 0.16457900 0.0000000 0.0000000 -0.00514807 $ D-TYPE FUNCTIONS 4 3 0 3.12491550 0.0007882 0.0000000 0.00000000 1.16251550 -0.0058861 0.0000000 0.00000000 0.45341300 0.0000000 0.0127548 0.00000000 0.17974400 0.0000000 0.0000000 0.00856588 $ F-TYPE FUNCTIONS 1 1 0 0.38538813 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.42200000 1.0000000 a 52 $ TELLERIUM (4s,3p,3d,1f,1g) $ S-TYPE FUNCTIONS 5 4 0 1.96183700 0.3063062 0.0000000 0.00000000 0.00000000 0.98068100 -1.0429989 0.0000000 0.00000000 0.00000000 0.51982900 0.0000000 0.6453728 0.00000000 0.00000000 0.28590600 0.0000000 0.0000000 0.30511655 0.00000000 0.15924500 0.0000000 0.0000000 0.00000000 0.13872221 $ P-TYPE FUNCTIONS 4 3 0 2.94358500 0.0157397 0.0000000 0.00000000 1.10296200 -0.0145932 0.0000000 0.00000000 0.44705000 0.0000000 -0.0219249 0.00000000 0.18627000 0.0000000 0.0000000 0.00990156 $ D-TYPE FUNCTIONS 4 3 0 3.58731900 0.0035839 0.0000000 0.00000000 1.32848500 -0.0242315 0.0000000 0.00000000 0.51736800 0.0000000 0.0535437 0.00000000 0.20501200 0.0000000 0.0000000 0.02064165 $ F-TYPE FUNCTIONS 1 1 0 0.47399990 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.47400000 1.0000000 a 53 $ IODINE (3s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 5 3 0 7.49138900 -0.0562097 0.0000000 0.00000000 2.84432000 0.3726599 0.0000000 0.00000000 1.14374400 -1.1033838 0.0000000 0.00000000 0.47682200 0.0000000 0.9366085 0.00000000 0.20125100 0.0000000 0.0000000 0.29159711 $ P-TYPE FUNCTIONS 3 3 0 1.21957600 -0.0023289 0.0000000 0.00000000 0.48685600 0.0000000 -0.0189960 0.00000000 0.20285600 0.0000000 0.0000000 0.01322448 $ D-TYPE FUNCTIONS 3 2 0 1.46102300 0.0197603 0.0000000 0.54300200 -0.0645737 0.0000000 0.20230700 0.0000000 -0.0148298 $ F-TYPE FUNCTIONS 1 1 0 0.48584474 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.53200000 1.0000000 a 54 $ XENON (5s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 8 5 0 13.57009200 0.0257382 0.0000000 0.00000000 0.00000000 0.00000000 6.09401700 -0.2161318 0.0000000 0.00000000 0.00000000 0.00000000 2.93348100 0.9437476 0.0000000 0.00000000 0.00000000 0.00000000 1.50036800 -1.6888968 0.0000000 0.00000000 0.00000000 0.00000000 0.80660200 0.0000000 0.3131624 0.00000000 0.00000000 0.00000000 0.45006100 0.0000000 0.0000000 0.91731083 0.00000000 0.00000000 0.25696200 0.0000000 0.0000000 0.00000000 0.17208349 0.00000000 0.14785900 0.0000000 0.0000000 0.00000000 0.00000000 0.04586558 $ P-TYPE FUNCTIONS 3 3 0 1.21957600 1.0000000 0.0000000 0.00000000 0.48685600 0.0000000 1.0000000 0.00000000 0.20285600 0.0000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 1.46102300 0.0170703 0.0000000 0.54300200 -0.1055077 0.0000000 0.20230700 0.0000000 0.0031757 $ F-TYPE FUNCTIONS 1 1 0 0.48584474 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.53200000 1.0000000 a 55 $ CESIUM (5s,2p,2d) $ S-TYPE FUNCTIONS 9 5 0 14.75595800 0.0336058 0.0000000 0.00000000 0.00000000 0.00000000 6.78816300 -0.2440316 0.0000000 0.00000000 0.00000000 0.00000000 3.18164600 1.0519963 0.0000000 0.00000000 0.00000000 0.00000000 1.51543700 -2.2338004 0.0000000 0.00000000 0.00000000 0.00000000 0.73151900 1.2573491 0.0000000 0.00000000 0.00000000 0.00000000 0.35684400 0.0000000 0.7492696 0.00000000 0.00000000 0.00000000 0.17539800 0.0000000 0.0000000 -0.02904374 0.00000000 0.00000000 0.08660700 0.0000000 0.0000000 0.00000000 0.03485560 0.00000000 0.04283000 0.0000000 0.0000000 0.00000000 0.00000000 0.01806607 $ P-TYPE FUNCTIONS 4 2 0 0.43036400 -0.0116388 0.0000000 0.21296900 0.0148786 0.0000000 0.10601100 0.0001799 0.0000000 0.52874000 0.0000000 -0.0106745 $ D-TYPE FUNCTIONS 4 2 0 0.55135800 -0.0005100 0.0000000 0.27381600 0.0000345 0.0000000 0.13792100 -0.0018399 0.0000000 0.69803000 0.0000000 0.0034941 a 56 $ BARIUM (6s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 9 6 0 14.46717700 0.1309572 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.87517700 -0.7342738 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.37267400 2.3474749 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.70092800 -3.9248248 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87798400 0.0000000 1.9350991 0.00000000 0.00000000 0.00000000 0.00000000 0.46163500 0.0000000 0.0000000 0.85711556 0.00000000 0.00000000 0.00000000 0.24599500 0.0000000 0.0000000 0.00000000 0.00116454 0.00000000 0.00000000 0.13215400 0.0000000 0.0000000 0.00000000 0.00000000 0.01251442 0.00000000 0.07119000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.08940780 $ P-TYPE FUNCTIONS 3 3 0 0.27933200 -0.0328632 0.0000000 0.00000000 0.12683800 0.0000000 0.0152121 0.00000000 0.58468000 0.0000000 0.0000000 -0.00749833 $ D-TYPE FUNCTIONS 3 3 0 0.43408600 0.0016511 0.0000000 0.00000000 0.18961300 0.0000000 0.0015378 0.00000000 0.85481000 0.0000000 0.0000000 -0.00144012 $ F-TYPE FUNCTIONS 2 2 0 0.41739100 -0.0264558 0.0000000 0.23586500 0.0000000 0.0156937 $ G-TYPE FUNCTIONS 1 1 0 0.31062600 1.0000000 a 72 $ HAFNIUM (7s,4p,4d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 14.28920400 -0.5106433 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.24677900 2.6224791 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.75591600 -4.7261109 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.98350100 0.0000000 1.4151517 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.06397000 0.0000000 0.0000000 1.92691327 0.00000000 0.00000000 0.00000000 0.00000000 0.57779500 0.0000000 0.0000000 0.00000000 0.37621170 0.00000000 0.00000000 0.00000000 0.31657700 0.0000000 0.0000000 0.00000000 0.00000000 0.10023599 0.00000000 0.00000000 0.17438800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.11545528 0.00000000 0.09623600 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05736190 $ P-TYPE FUNCTIONS 4 4 0 1.27501370 1.0000000 0.0000000 0.00000000 0.00000000 0.47774793 0.0000000 1.0000000 0.00000000 0.00000000 0.19363973 0.0000000 0.0000000 1.00000000 0.00000000 0.08068322 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 4 0 2.17264400 0.0046753 0.0000000 0.00000000 0.00000000 0.94754700 -0.0253786 0.0000000 0.00000000 0.00000000 0.46691900 0.0000000 -0.0123271 0.00000000 0.00000000 0.24952600 0.0000000 0.0000000 -0.00510443 0.00000000 0.13721400 0.0000000 0.0000000 0.00000000 0.00862387 $ F-TYPE FUNCTIONS 3 3 0 0.95029816 1.0000000 0.0000000 0.00000000 0.36549929 0.0000000 1.0000000 0.00000000 0.14619972 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 1.54602800 0.0492168 0.0000000 0.69089500 0.0411395 0.0000000 0.32628000 0.0164493 0.0000000 0.15706000 0.0000000 0.0048986 a 73 $ TANTALUM (6s,4p,5d,3f,2g) $ S-TYPE FUNCTIONS 8 6 0 15.25329600 -0.5145393 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 7.53284400 2.6651192 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.72010400 -5.2830683 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.83718100 0.0000000 2.5814814 0.00000000 0.00000000 0.00000000 0.00000000 0.90729700 0.0000000 0.0000000 1.61517309 0.00000000 0.00000000 0.00000000 0.44807100 0.0000000 0.0000000 0.00000000 0.20312026 0.00000000 0.00000000 0.22128200 0.0000000 0.0000000 0.00000000 0.00000000 0.18830824 0.00000000 0.10928100 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.07608310 $ P-TYPE FUNCTIONS 4 4 0 1.50249580 1.0000000 0.0000000 0.00000000 0.00000000 0.56298550 0.0000000 1.0000000 0.00000000 0.00000000 0.22818800 0.0000000 0.0000000 1.00000000 0.00000000 0.09507835 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 3.19201600 -0.0021261 0.0000000 0.00000000 0.00000000 0.00000000 1.38529600 0.0000000 0.0214589 0.00000000 0.00000000 0.00000000 0.63081200 0.0000000 0.0000000 -0.01576802 0.00000000 0.00000000 0.29599600 0.0000000 0.0000000 0.00000000 0.01312748 0.00000000 0.14031400 0.0000000 0.0000000 0.00000000 0.00000000 -0.01031175 $ F-TYPE FUNCTIONS 3 3 0 1.14282110 1.0000000 0.0000000 0.00000000 0.43954650 0.0000000 1.0000000 0.00000000 0.17581860 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 1.63282700 0.0999248 0.0000000 0.74984500 0.0737792 0.0000000 0.35145400 0.0277522 0.0000000 0.16586800 0.0000000 0.0056419 a 74 $ TUNGSTEN (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 13.03496700 -0.9219918 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.40032000 4.3116361 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.20137500 -6.6002105 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.38524300 0.0000000 1.2469652 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.35417300 0.0000000 0.0000000 2.13940128 0.00000000 0.00000000 0.00000000 0.00000000 0.76880400 0.0000000 0.0000000 0.00000000 1.05901851 0.00000000 0.00000000 0.00000000 0.43647300 0.0000000 0.0000000 0.00000000 0.00000000 0.25437562 0.00000000 0.00000000 0.24779900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.12035946 0.00000000 0.14068300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11258488 $ P-TYPE FUNCTIONS 4 4 0 1.49989600 1.0000000 0.0000000 0.00000000 0.00000000 0.56201100 0.0000000 1.0000000 0.00000000 0.00000000 0.22779300 0.0000000 0.0000000 1.00000000 0.00000000 0.09491300 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 3.02683900 -0.0099982 0.0000000 0.00000000 1.13273000 0.0324919 0.0000000 0.00000000 0.45123900 0.0000000 0.0224146 0.00000000 0.18370700 0.0000000 0.0000000 0.01051486 $ F-TYPE FUNCTIONS 3 3 0 1.32928800 1.0000000 0.0000000 0.00000000 0.51126400 0.0000000 1.0000000 0.00000000 0.20450500 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 1.68886300 0.0425640 0.0000000 0.75486400 0.0284661 0.0000000 0.39391900 0.0102095 0.0000000 0.21772100 0.0000000 0.0078737 a 75 $ RHENIUM (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 35.67644900 0.2188256 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.96580100 -1.3988961 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.04715000 4.8414149 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.55593100 0.0000000 -8.2838629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.29426100 0.0000000 0.0000000 3.52515610 0.00000000 0.00000000 0.00000000 0.00000000 1.15533600 0.0000000 0.0000000 0.00000000 2.42588069 0.00000000 0.00000000 0.00000000 0.58180100 0.0000000 0.0000000 0.00000000 0.00000000 0.52780642 0.00000000 0.00000000 0.29298100 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.38331147 0.00000000 0.14753900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07950576 $ P-TYPE FUNCTIONS 4 4 0 1.91146450 1.0000000 0.0000000 0.00000000 0.00000000 0.71622620 0.0000000 1.0000000 0.00000000 0.00000000 0.29029920 0.0000000 0.0000000 1.00000000 0.00000000 0.12095800 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 8.80138100 0.0013182 0.0000000 0.00000000 3.01109000 -0.0244408 0.0000000 0.00000000 1.06524600 0.0000000 0.0834118 0.00000000 0.38118700 0.0000000 0.0000000 0.02953232 $ F-TYPE FUNCTIONS 3 3 0 2.03336960 1.0000000 0.0000000 0.00000000 0.78206520 0.0000000 1.0000000 0.00000000 0.31282610 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 17.36840700 0.0077579 0.0000000 5.40872900 -0.0073161 0.0000000 1.82621100 -0.1294875 0.0000000 0.63441600 0.0000000 -0.0416342 a 76 $ OSMIUM (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 35.67644900 0.2188256 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.96580100 -1.3988961 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.04715000 4.8414149 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.55593100 0.0000000 -8.2838629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.29426100 0.0000000 0.0000000 3.52515610 0.00000000 0.00000000 0.00000000 0.00000000 1.15533600 0.0000000 0.0000000 0.00000000 2.42588069 0.00000000 0.00000000 0.00000000 0.58180100 0.0000000 0.0000000 0.00000000 0.00000000 0.52780642 0.00000000 0.00000000 0.29298100 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.38331147 0.00000000 0.14753900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07950576 $ P-TYPE FUNCTIONS 4 4 0 1.91146450 1.0000000 0.0000000 0.00000000 0.00000000 0.71622620 0.0000000 1.0000000 0.00000000 0.00000000 0.29029920 0.0000000 0.0000000 1.00000000 0.00000000 0.12095800 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 8.80138100 0.0013182 0.0000000 0.00000000 3.01109000 -0.0244408 0.0000000 0.00000000 1.06524600 0.0000000 0.0834118 0.00000000 0.38118700 0.0000000 0.0000000 0.02953232 $ F-TYPE FUNCTIONS 3 3 0 2.03336960 1.0000000 0.0000000 0.00000000 0.78206520 0.0000000 1.0000000 0.00000000 0.31282610 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 17.36840700 0.0077579 0.0000000 5.40872900 -0.0073161 0.0000000 1.82621100 -0.1294875 0.0000000 0.63441600 0.0000000 -0.0416342 a 77 $ IRIDIUM (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 35.67644900 0.2188256 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.96580100 -1.3988961 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.04715000 4.8414149 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.55593100 0.0000000 -8.2838629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.29426100 0.0000000 0.0000000 3.52515610 0.00000000 0.00000000 0.00000000 0.00000000 1.15533600 0.0000000 0.0000000 0.00000000 2.42588069 0.00000000 0.00000000 0.00000000 0.58180100 0.0000000 0.0000000 0.00000000 0.00000000 0.52780642 0.00000000 0.00000000 0.29298100 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.38331147 0.00000000 0.14753900 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07950576 $ P-TYPE FUNCTIONS 4 4 0 1.91146450 1.0000000 0.0000000 0.00000000 0.00000000 0.71622620 0.0000000 1.0000000 0.00000000 0.00000000 0.29029920 0.0000000 0.0000000 1.00000000 0.00000000 0.12095800 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 8.80138100 0.0013182 0.0000000 0.00000000 3.01109000 -0.0244408 0.0000000 0.00000000 1.06524600 0.0000000 0.0834118 0.00000000 0.38118700 0.0000000 0.0000000 0.02953232 $ F-TYPE FUNCTIONS 3 3 0 2.03336960 1.0000000 0.0000000 0.00000000 0.78206520 0.0000000 1.0000000 0.00000000 0.31282610 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 17.36840700 0.0077579 0.0000000 5.40872900 -0.0073161 0.0000000 1.82621100 -0.1294875 0.0000000 0.63441600 0.0000000 -0.0416342 a 78 $ PLATINUM (8s,4p,4d,3f,2g) $ S-TYPE FUNCTIONS 10 8 0 40.65322300 0.1995823 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 19.33481400 -1.2802427 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 9.37327800 4.7251792 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4.62139100 0.0000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.31182000 0.0000000 0.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.17046700 0.0000000 0.0000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.59823300 0.0000000 0.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.30785000 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.15907200 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.08230800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 4 4 0 1.81817900 1.0000000 0.0000000 0.00000000 0.00000000 0.68127200 0.0000000 1.0000000 0.00000000 0.00000000 0.27613100 0.0000000 0.0000000 1.00000000 0.00000000 0.11505400 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 4 0 3.90603500 -0.0227267 0.0000000 0.00000000 0.00000000 1.36150400 0.0974360 0.0000000 0.00000000 0.00000000 0.53431800 0.0000000 1.0000000 0.00000000 0.00000000 0.22682500 0.0000000 0.0000000 1.00000000 0.00000000 0.09898600 0.0000000 0.0000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 1.71027072 1.0000000 0.0000000 0.00000000 0.65779643 0.0000000 1.0000000 0.00000000 0.26311857 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 5.04974600 0.0167246 0.0000000 2.58588000 -0.1196483 0.0000000 1.33670000 -0.0735049 0.0000000 0.69315500 0.0000000 1.0000000 a 79 $ GOLD (8s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 8 0 16.11341600 -1.2123498 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8.98165000 6.1565710 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 5.00639600 0.0000000 -10.4872292 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.79058300 0.0000000 0.0000000 3.00542896 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.55548200 0.0000000 0.0000000 0.00000000 3.35285696 0.00000000 0.00000000 0.00000000 0.0000000 0.86703200 0.0000000 0.0000000 0.00000000 0.00000000 1.17556573 0.00000000 0.00000000 0.0000000 0.48328800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.50334914 0.00000000 0.0000000 0.26938700 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24212807 0.0000000 0.15015800 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0630109 $ P-TYPE FUNCTIONS 4 4 0 1.87946200 1.0000000 0.0000000 0.00000000 0.00000000 0.70423500 0.0000000 1.0000000 0.00000000 0.00000000 0.28543900 0.0000000 0.0000000 1.00000000 0.00000000 0.11893200 0.0000000 0.0000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 3 0 4.88137600 0.0357481 0.0000000 0.00000000 2.61567500 -0.0469183 0.0000000 0.00000000 1.50225600 0.0000000 -0.0629989 0.00000000 0.88394700 0.0000000 0.0000000 -0.01023389 $ F-TYPE FUNCTIONS 3 3 0 2.14378200 1.0000000 0.0000000 0.00000000 0.82453100 0.0000000 1.0000000 0.00000000 0.32981200 0.0000000 0.0000000 1.00000000 $ G-TYPE FUNCTIONS 4 2 0 2.40239000 -0.0957094 0.0000000 1.17443300 -0.0428946 0.0000000 0.66337900 -0.0105703 0.0000000 0.39518600 0.0000000 -0.0029949 a 80 $ MERCURY (7s,4p,3d,3f,2g) $ S-TYPE FUNCTIONS 9 7 0 39.50402400 0.2069332 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.78319600 -1.4000317 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.90728100 5.3871484 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.96152200 0.0000000 -10.1825228 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.48472000 0.0000000 0.0000000 4.85155383 0.00000000 0.00000000 0.00000000 0.00000000 1.24434700 0.0000000 0.0000000 0.00000000 3.00725453 0.00000000 0.00000000 0.00000000 0.62317000 0.0000000 0.0000000 0.00000000 0.00000000 0.78570776 0.00000000 0.00000000 0.31208500 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.36811546 0.00000000 0.15629300 0.0000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06652974 $ P-TYPE FUNCTIONS 4 4 0 2.30939600 0.0337083 0.0000000 0.00000000 0.00000000 0.86533123 0.0000000 -0.0350206 0.00000000 0.00000000 0.35073412 0.0000000 0.0000000 0.01800843 0.00000000 0.14613922 0.0000000 0.0000000 0.00000000 0.00756906 $ D-TYPE FUNCTIONS 4 3 0 5.64590500 0.0441456 0.0000000 0.00000000 3.61923600 -0.1626696 0.0000000 0.00000000 2.30564100 0.0000000 0.2887457 0.00000000 1.45371300 0.0000000 0.0000000 -0.18542619 $ F-TYPE FUNCTIONS 3 3 0 2.40520790 -0.0217883 0.0000000 0.00000000 0.92507997 0.0000000 0.0110036 0.00000000 0.37003199 0.0000000 0.0000000 0.01430081 $ G-TYPE FUNCTIONS 4 2 0 2.58861000 -0.0122504 0.0000000 2.58861000 -0.0122481 0.0000000 0.88111900 -0.0072094 0.0000000 0.58609300 0.0000000 0.0071068 a 81 $ THALLIUM (3s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 5 3 0 1.72778000 0.0803918 0.0000000 0.00000000 0.70511900 -0.3214636 0.0000000 0.00000000 0.31979100 0.2743330 0.0000000 0.00000000 0.15541200 0.0000000 0.0763979 0.00000000 0.77372000 0.0000000 0.0000000 0.02441487 $ P-TYPE FUNCTIONS 3 3 0 0.75528963 0.0105589 0.0000000 0.00000000 0.30151283 0.0000000 -0.0270910 0.00000000 0.12563034 0.0000000 0.0000000 -0.00768289 $ D-TYPE FUNCTIONS 3 2 0 0.66985000 -0.0084170 0.0000000 0.26290400 0.0299009 0.0000000 0.10514900 0.0000000 0.0124235 $ F-TYPE FUNCTIONS 1 1 0 0.26666700 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.29200000 1.0000000 a 82 $ LEAD (4s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 5 4 0 1.63058200 0.1066320 0.0000000 0.00000000 0.00000000 0.73249600 -0.4571858 0.0000000 0.00000000 0.00000000 0.36275900 0.0000000 0.3669114 0.00000000 0.00000000 0.19141500 0.0000000 0.0000000 0.11945813 0.00000000 0.10325700 0.0000000 0.0000000 0.00000000 0.05710744 $ P-TYPE FUNCTIONS 3 3 0 0.97321339 1.0000000 0.0000000 0.00000000 0.38850834 0.0000000 1.0000000 0.00000000 0.16187847 0.0000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 0.79088400 0.0157148 0.0000000 0.30166200 -0.0444471 0.0000000 0.11525000 0.0000000 -0.0094353 $ F-TYPE FUNCTIONS 1 1 0 0.29954337 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.32800000 1.0000000 a 83 $ BISMUTH (4s,3p,3d,1f,1g) $ S-TYPE FUNCTIONS 5 4 0 1.84300300 0.2216672 0.0000000 0.00000000 0.00000000 0.90885200 -0.7329118 0.0000000 0.00000000 0.00000000 0.47361800 0.0000000 0.4126535 0.00000000 0.00000000 0.25550900 0.0000000 0.0000000 0.26346628 0.00000000 0.13948100 0.0000000 0.0000000 0.00000000 0.10288819 $ P-TYPE FUNCTIONS 3 3 0 0.98945324 -0.0010868 0.0000000 0.00000000 0.39499100 0.0000000 0.0297912 0.00000000 0.16457900 0.0000000 0.0000000 -0.00880492 $ D-TYPE FUNCTIONS 3 3 0 1.11644650 -0.0051427 0.0000000 0.00000000 0.43619655 0.0000000 0.0131631 0.00000000 0.17489500 0.0000000 0.0000000 0.00786501 $ F-TYPE FUNCTIONS 1 1 0 0.38538813 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.42200000 1.0000000 a 84 $ POLONIUM (4s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 5 4 0 1.80538700 0.2355997 0.0000000 0.00000000 0.00000000 0.84859800 -0.9384805 0.0000000 0.00000000 0.00000000 0.44255500 0.0000000 0.6944152 0.00000000 0.00000000 0.24703000 0.0000000 0.0000000 0.22466374 0.00000000 0.14120000 0.0000000 0.0000000 0.00000000 0.11538690 $ P-TYPE FUNCTIONS 3 3 0 1.32654970 0.0229732 0.0000000 0.00000000 0.52956075 0.0000000 -0.0566797 0.00000000 0.22065031 0.0000000 0.0000000 0.02378694 $ D-TYPE FUNCTIONS 3 2 0 1.00792200 -0.0185253 0.0000000 0.40370700 0.0547646 0.0000000 0.16274000 0.0000000 0.0127103 $ F-TYPE FUNCTIONS 1 1 0 0.29724201 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.32548000 1.0000000 a 85 $ ASTATINE (3s,3p,2d,1f,1g) $ S-TYPE FUNCTIONS 5 3 0 7.18493100 -0.0396647 0.0000000 0.00000000 2.50501000 0.2819841 0.0000000 0.00000000 0.96442400 -0.9590053 0.0000000 0.00000000 0.39607900 0.0000000 0.9308579 0.00000000 0.16636600 0.0000000 0.0000000 0.19587812 $ P-TYPE FUNCTIONS 3 3 0 1.47507580 0.0156323 0.0000000 0.00000000 0.58885263 0.0000000 -0.0404262 0.00000000 0.24535526 0.0000000 0.0000000 0.01904937 $ D-TYPE FUNCTIONS 3 2 0 1.24372600 0.0138830 0.0000000 0.41589500 -0.0615749 0.0000000 0.14969100 0.0000000 -0.0076178 $ F-TYPE FUNCTIONS 1 1 0 0.41095900 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.34428200 1.0000000 ergo-3.8/basis/Turbomole-QZV0000644000175000017500000046546713427502153012743 00000000000000$ Basis = Turbomole-QZV $ $ Supported Elements $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (7s) -> [4s] $ S-TYPE FUNCTIONS 7 4 0 190.69169 0.00070815 0.00000000 0.00000000 0.00000000 28.605532 0.00546788 0.00000000 0.00000000 0.00000000 6.5095943 0.02796661 0.00000000 0.00000000 0.00000000 1.8412455 0.10764538 0.00000000 0.00000000 0.00000000 .59853725 0.00000000 1.00000000 0.00000000 0.00000000 .21397624 0.00000000 0.00000000 1.00000000 0.00000000 .08031629 0.00000000 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (8s) -> [4s] $ S-TYPE FUNCTIONS 8 4 0 1144.6470809 0.00035862 0.00000000 0.00000000 0.00000000 171.64596667 0.00277254 0.00000000 0.00000000 0.00000000 39.066056254 0.01424189 0.00000000 0.00000000 0.00000000 11.051401989 0.05545735 0.00000000 0.00000000 0.00000000 3.5725574473 0.16170512 0.00000000 0.00000000 0.00000000 1.2429415962 0.00000000 0.33177884 0.00000000 0.00000000 .44807668730 0.00000000 0.00000000 0.42014033 0.00000000 .16411579128 0.00000000 0.00000000 0.00000000 0.18652273 a 3 $ LITHIUM (15s,5p) -> [6s,3p] $ S-TYPE FUNCTIONS 15 6 0 14853.977085 0.00004271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2225.2236477 0.00033235 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 504.88739008 0.00175184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.45847548 0.00734780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.315599580 0.02589984 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.655335474 0.07667068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.4331186199 0.18276076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.6027043858 0.32655434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0897245405 0.37000430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.4236595971 0.00000000 0.11120988 0.00000000 0.00000000 0.00000000 0.00000000 1.2356394990 0.00000000 0.79987336 0.00000000 0.00000000 0.00000000 0.00000000 0.4606747060 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0966171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0459154523 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0211400487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.2605109206 0.00865047 0.00000000 0.00000000 0.6500304312 0.04761412 0.00000000 0.00000000 0.1694167107 0.21001138 0.00000000 0.00000000 0.5573234377 0.00000000 1.00000000 0.00000000 0.2048995924 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (15s) -> [7s] $ S-TYPE FUNCTIONS 15 7 0 29646.704407 0.00003794 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4428.7614354 0.00029605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1005.4701332 0.00155725 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 284.15339578 0.00653232 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 92.504356461 0.02311686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 33.311016058 0.06945852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.911553314 0.17014371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.2665497361 0.31682711 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 22.995386380 0.00000000 0.08179112 0.00000000 0.00000000 0.00000000 0.00000000 0.0 6.6236354176 0.00000000 0.80000038 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2289595003 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.9530243345 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.2465160244 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1015389532 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0415513746 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 6 3 0 14.099789445 0.00385089 0.00000000 0.00000000 3.1803188482 0.02415238 0.00000000 0.00000000 0.9048922050 0.09792693 0.00000000 0.00000000 0.3041158551 0.29470380 0.00000000 0.00000000 0.1130260666 0.00000000 1.00000000 0.00000000 0.0428317337 0.00000000 0.00000000 1.00000000 a 5 $ BORON (15s,8p) -> [7s,4p] $ S-TYPE FUNCTIONS 15 7 0 46447.667056 0.00003839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 6957.6889042 0.00029837 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1583.4428403 0.00156455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 448.46601009 0.00654777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 146.28639262 0.02313901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 52.784386084 0.06961580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 20.519396170 0.17119637 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 8.4185659258 0.31913192 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.510018312 0.00000000 0.07899062 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.541854005 0.00000000 0.78926384 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3.6004091387 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 1.5617023749 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.4499737078 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1807523024 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0715966963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 72.240462760 0.00086539 0.00000000 0.00000000 0.00000000 16.807707208 0.00687621 0.00000000 0.00000000 0.00000000 5.2259410747 0.03097669 0.00000000 0.00000000 0.00000000 1.8508350671 0.10432358 0.00000000 0.00000000 0.00000000 0.7220678266 0.26164138 0.00000000 0.00000000 0.00000000 0.2949101806 0.00000000 1.00000000 0.00000000 0.00000000 0.1220114184 0.00000000 0.00000000 1.00000000 0.00000000 0.0498653936 0.00000000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (15s,8p) -> [7s,4p] $ S-TYPE FUNCTIONS 15 7 0 67025.071029 0.00003874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10039.986538 0.00030108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2284.9316911 0.00157879 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 647.14122130 0.00660871 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 211.09472335 0.02336712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 76.177643862 0.07042072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 29.633839163 0.17360345 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.187785081 0.32292306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 53.026006299 0.00000000 0.07489740 0.00000000 0.00000000 0.00000000 0.00000000 0.0 15.258502776 0.00000000 0.76136221 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.2403957464 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2905022379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.6967328301 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.2759933736 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1073988439 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 105.12555082 0.00084648 0.00000000 0.00000000 0.00000000 24.884461066 0.00662740 0.00000000 0.00000000 0.00000000 7.8637230826 0.03012039 0.00000000 0.00000000 0.00000000 2.8407001835 0.09995144 0.00000000 0.00000000 0.00000000 1.1227137335 0.23826299 0.00000000 0.00000000 0.00000000 0.4605072556 0.00000000 1.00000000 0.00000000 0.00000000 0.1893753091 0.00000000 0.00000000 1.00000000 0.00000000 0.0759837916 0.00000000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (15s,8p) -> [7s,4p] $ S-TYPE FUNCTIONS 15 7 0 90726.889210 0.00003926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13590.528801 0.00030513 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3092.9883781 0.00160006 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 875.99876362 0.00669829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 285.74469982 0.02369008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 103.11913417 0.07145541 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 40.128556777 0.17632775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 16.528095704 0.32677593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 69.390960983 0.00000000 0.08005209 0.00000000 0.00000000 0.00000000 0.00000000 0.0 20.428200596 0.00000000 0.78268064 0.00000000 0.00000000 0.00000000 0.00000000 0.0 7.1292587972 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 3.1324304893 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.9875577872 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.3876572131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1490988308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 150.05742670 -0.00086216 0.00000000 0.00000000 0.00000000 35.491599483 -0.00685713 0.00000000 0.00000000 0.00000000 11.247864223 -0.03179569 0.00000000 0.00000000 0.00000000 4.0900305195 -0.10537397 0.00000000 0.00000000 0.00000000 1.6220573146 -0.24519708 0.00000000 0.00000000 0.00000000 0.6644226153 0.00000000 1.00000000 0.00000000 0.00000000 0.2709977007 0.00000000 0.00000000 1.00000000 0.00000000 0.1068874998 0.00000000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (15s,8p) -> [7s,4p] $ S-TYPE FUNCTIONS 15 7 0 116506.46908 0.00004038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 17504.349724 0.00031255 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3993.4513230 0.00163415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1133.0063186 0.00682832 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 369.99569594 0.02412441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 133.62074349 0.07273021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 52.035643649 0.17934430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 21.461939313 0.33059589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 89.835051252 0.00000000 0.09646865 0.00000000 0.00000000 0.00000000 0.00000000 0.0 26.428010844 0.00000000 0.94117481 0.00000000 0.00000000 0.00000000 0.00000000 0.0 9.2822824649 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.0947728533 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.3255349078 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.5187723079 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1977267645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 191.15255810 0.00251157 0.00000000 0.00000000 0.00000000 45.233356739 0.02003924 0.00000000 0.00000000 0.00000000 14.353465922 0.09360906 0.00000000 0.00000000 0.00000000 5.2422371832 0.30618127 0.00000000 0.00000000 0.00000000 2.0792418599 0.67810501 0.00000000 0.00000000 0.00000000 0.8428237142 0.00000000 1.00000000 0.00000000 0.00000000 0.3361769489 0.00000000 0.00000000 1.00000000 0.00000000 0.1286399797 0.00000000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (15s,8p) -> [7s,4p] $ S-TYPE FUNCTIONS 15 7 0 132535.97345 0.00004739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 19758.112588 0.00037070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4485.1996947 0.00194508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1273.8151020 0.00805733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 418.93831236 0.02799288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 152.55721985 0.08273512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 59.821524823 0.19854169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 24.819076932 0.34860632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 100.74446673 0.00000000 0.10505069 0.00000000 0.00000000 0.00000000 0.00000000 0.0 30.103728290 0.00000000 0.94068472 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.814283272 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.8172886770 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.6559334213 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.6489351958 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.2477810455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 240.96654114 0.00303899 0.00000000 0.00000000 0.00000000 57.020699781 0.02435774 0.00000000 0.00000000 0.00000000 18.126952120 0.11442926 0.00000000 0.00000000 0.00000000 6.6457404621 0.37064660 0.00000000 0.00000000 0.00000000 2.6375722892 0.79791552 0.00000000 0.00000000 0.00000000 1.0638217200 0.00000000 1.00000000 0.00000000 0.00000000 0.4193256275 0.00000000 0.00000000 1.00000000 0.00000000 0.1574758830 0.00000000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (15s,9p) -> [7s,4p] $ S-TYPE FUNCTIONS 15 7 0 160676.27955 0.00004739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 23953.195039 0.00037070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5437.5063711 0.00194508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1544.2741024 0.00805733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 507.88814269 0.02799288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 184.94847750 0.08273512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 72.522952039 0.19854169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 30.088713575 0.34860632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 120.68434940 0.00000000 0.10400597 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.074294857 0.00000000 0.91999989 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13.052091210 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.7974783353 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.0478626895 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.8021457199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.3054867221 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 9 4 0 498.43397466 0.00043118 0.00000000 0.00000000 0.00000000 118.14109217 0.00362064 0.00000000 0.00000000 0.00000000 38.032529735 0.01824534 0.00000000 0.00000000 0.00000000 14.183731950 0.06513304 0.00000000 0.00000000 0.00000000 5.7864190721 0.16708915 0.00000000 0.00000000 0.00000000 2.4599622160 0.29268020 0.00000000 0.00000000 0.00000000 1.0421999498 0.00000000 1.00000000 0.00000000 0.00000000 0.4298774892 0.00000000 0.00000000 1.00000000 0.00000000 0.1688970845 0.00000000 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (20s,12p) -> [9s,5p] $ S-TYPE FUNCTIONS 20 9 0 379852.20081 0.00002067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 56886.006378 0.00016070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12942.701838 0.00084463 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3664.3017904 0.00355190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1194.7417499 0.01275403 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 430.98192917 0.03989546 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 167.83169424 0.10720154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 69.306669040 0.23339517 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 29.951170886 0.36333077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 13.380791097 0.30544771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 121.74011283 0.00000000 0.03614243 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 37.044143387 0.00000000 0.28820962 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 13.995422624 0.00000000 0.79337385 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.9827797428 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.4830455118 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.0452506187 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.4387564038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.0655956332 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.0305619251 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0155090640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 690.77627017 0.00037479 0.00000000 0.00000000 0.00000000 0.00000000 163.82806121 0.00317754 0.00000000 0.00000000 0.00000000 0.00000000 52.876460769 0.01633358 0.00000000 0.00000000 0.00000000 0.00000000 19.812270493 0.05975490 0.00000000 0.00000000 0.00000000 0.00000000 8.1320378784 0.15879329 0.00000000 0.00000000 0.00000000 0.00000000 3.4969068377 0.29049363 0.00000000 0.00000000 0.00000000 0.00000000 1.5117244146 0.36368131 0.00000000 0.00000000 0.00000000 0.00000000 0.6447929491 0.28195867 0.00000000 0.00000000 0.00000000 0.00000000 0.2614582331 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1170472612 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0404947477 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0156667074 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (20s,12p) -> [9s,5p] $ S-TYPE FUNCTIONS 20 9 0 605967.78753 0.00001443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 90569.094692 0.00011250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20574.252844 0.00059265 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5818.6284865 0.00249888 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1895.6296075 0.00902308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 683.45941021 0.02857992 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 266.18219762 0.07906445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 110.11220010 0.18269338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 47.777041234 0.32157194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 21.542166149 0.35028259 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 174.12136378 0.00000000 0.02293111 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 53.484972498 0.00000000 0.19151778 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20.500213307 0.00000000 0.61155711 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 9.8056826922 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.5402989348 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.5450850046 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.6654019543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.1435543907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.0666246735 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0297726483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 893.20460829 0.00034958 0.00000000 0.00000000 0.00000000 0.00000000 211.78258286 0.00298119 0.00000000 0.00000000 0.00000000 0.00000000 68.443200537 0.01551785 0.00000000 0.00000000 0.00000000 0.00000000 25.727265349 0.05757866 0.00000000 0.00000000 0.00000000 0.00000000 10.606634281 0.15610308 0.00000000 0.00000000 0.00000000 0.00000000 4.5934126484 0.29230913 0.00000000 0.00000000 0.00000000 0.00000000 2.0100469807 0.37219024 0.00000000 0.00000000 0.00000000 0.00000000 0.8738484154 0.27578089 0.00000000 0.00000000 0.00000000 0.00000000 0.3561507667 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1899595436 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0745801357 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0292216413 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (20s,14p) -> [9s,6p] $ S-TYPE FUNCTIONS 20 9 0 754550.78265 0.00001342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 112999.38922 0.00010433 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 25715.831759 0.00054842 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 7283.6030283 0.00230891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2376.0008796 0.00833100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 857.65468087 0.02641796 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 334.38922598 0.07344365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 138.48504731 0.17184039 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 60.150368808 0.31041980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 27.127610860 0.35669191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 225.36500065 0.00000000 0.02152204 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 69.341968124 0.00000000 0.18531780 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 26.619335712 0.00000000 0.63533181 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12.349420671 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4.5878785994 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.0571338103 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.9086454940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.2422698804 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.1124813687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0481564928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 1489.6119522 0.00020177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 353.01399267 0.00175081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.40764069 0.00944247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.312186111 0.03686800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.027322216 0.10892874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.9675432403 0.23265901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6090399541 0.34643587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.6456081630 0.33440810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.731187489 0.00000000 0.01782307 0.00000000 0.00000000 0.00000000 0.00000000 1.2553083630 0.00000000 -0.59991264 0.00000000 0.00000000 0.00000000 0.00000000 0.7363553428 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2468646556 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0948219718 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0362141657 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (20s,14p) -> [9s,6p] $ S-TYPE FUNCTIONS 20 9 0 918070.69565 0.00001266 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 137485.25386 0.00009841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 31287.772714 0.00051731 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 8861.6105697 0.00217854 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2890.6943156 0.00786569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1043.4063979 0.02498755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 406.80160276 0.06976182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 168.48360207 0.16473363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 73.185628823 0.30285603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 32.998485420 0.36007260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 278.78751325 0.00000000 0.02018546 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 85.910228722 0.00000000 0.17720407 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 32.992604031 0.00000000 0.63587861 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 15.033693254 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.7257514773 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.6146521029 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.1757833152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.3543233087 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.1624833581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0683324572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 1775.8850516 0.00020187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 420.83786849 0.00175443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.42290243 0.00950395 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.700991737 0.03732574 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.559456002 0.11085396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.5559200095 0.23756407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.3529819473 0.35295784 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0096964381 0.32885932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.418153780 0.00000000 0.02585882 0.00000000 0.00000000 0.00000000 0.00000000 1.9076417796 0.00000000 -0.59874866 0.00000000 0.00000000 0.00000000 0.00000000 0.9233722159 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3451572037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1365683476 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0529870606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (20s,14p) -> [9s,6p] $ S-TYPE FUNCTIONS 20 9 0 1090561.7138 0.00001214 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 163316.39461 0.00009440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 37166.607451 0.00049622 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 10526.880945 0.00209000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3433.9976028 0.00754892 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1239.5360480 0.02401042 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 483.27456199 0.06723147 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 200.16911586 0.15978670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 86.960394829 0.29735907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 39.211283369 0.36187172 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 336.75883662 0.00000000 0.01915472 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 103.72179793 0.00000000 0.17134079 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 39.771861240 0.00000000 0.63689656 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 17.888612952 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 6.9644556879 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.2198092087 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.4669943979 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.4776543753 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.2163778924 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0902358943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2019.6711374 0.00021359 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 478.60125090 0.00185688 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 155.14942504 0.01007069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.816356575 0.03960515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.544512785 0.11736069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.883571061 0.24950541 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.9624791285 0.36421288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.3002912343 0.31764127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 59.371345016 0.00000000 -0.03943292 0.00000000 0.00000000 0.00000000 0.00000000 3.0694590986 0.00000000 0.63522960 0.00000000 0.00000000 0.00000000 0.00000000 1.0634401739 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4502215216 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1826727134 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0716103338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (20s,14p) -> [9s,6p] $ S-TYPE FUNCTIONS 20 9 0 1273410.9023 0.00001177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 190697.83007 0.00009148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 43397.885330 0.00048090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12291.809677 0.00202572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4009.7420824 0.00731901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1447.3531030 0.02330050 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 564.30102913 0.06538621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 233.74506243 0.15614450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 101.56402814 0.29318564 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 45.805907187 0.36287914 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 394.27281503 0.00000000 0.01875331 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 121.72249591 0.00000000 0.16870727 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 46.754125963 0.00000000 0.63806831 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20.923008254 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 8.2685567800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.8629345671 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.7794684781 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.6106426010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.2741226945 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1132593911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2189.8930459 0.00023913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 518.94596592 0.00207720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168.19560151 0.01124242 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.745282788 0.04406993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.597033077 0.12918779 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.774251449 0.26910820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.3534379024 0.37855929 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.4701911802 0.29692135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.120288349 0.00000000 -0.03942032 0.00000000 0.00000000 0.00000000 0.00000000 4.9523532869 0.00000000 0.64048403 0.00000000 0.00000000 0.00000000 0.00000000 1.0828262029 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4927127736 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2048345094 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.8074361572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (20s,14p) -> [9s,6p] $ S-TYPE FUNCTIONS 20 9 0 1467459.0095 0.00001148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 219756.16433 0.00008923 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 50010.770301 0.00046911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 14164.823918 0.00197624 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4620.7465525 0.00714199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1667.8991635 0.02275322 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 650.29199265 0.06395978 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 269.38037376 0.15331059 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 117.06752106 0.28986952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 52.811766843 0.36348071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 461.42769988 0.00000000 0.01801946 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 142.12665355 0.00000000 0.16489442 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 54.437838768 0.00000000 0.63891588 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 24.160770219 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 9.7083540306 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4.5640696733 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 2.1194744832 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.7572236539 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.3374722460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1386077515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2501.9457890 0.00024243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 592.88059285 0.00210800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 192.18089186 0.01143269 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72.875710488 0.04495670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30.436358370 0.13197476 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.490178902 0.27493639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1478071413 0.38347236 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.8450944820 0.28871944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105.39397936 0.00000000 -0.03431176 0.00000000 0.00000000 0.00000000 0.00000000 6.7369738513 0.00000000 0.64060819 0.00000000 0.00000000 0.00000000 0.00000000 1.2421095772 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5566971425 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2338780146 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0931644909 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (20s,14p) -> [9s,6p] $ S-TYPE FUNCTIONS 20 9 0 1673421.9494 0.00001125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 250601.75373 0.00008743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 57030.912120 0.00045962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 16153.303915 0.00193639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5269.4109288 0.00699940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1902.0315541 0.02231207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 741.57677159 0.06280808 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 307.20901906 0.15101141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 133.52786203 0.28713661 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 60.253381291 0.36385490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 522.02426206 0.00000000 0.01807132 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 161.51290469 0.00000000 0.16449220 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 62.126369433 0.00000000 0.63897335 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 27.590930012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 11.175528881 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.2959065137 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 2.4782798895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.9126209506 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.4042606755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1656288631 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2868.4504581 0.00024010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.71869590 0.00209048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 220.36758824 0.01136932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.620439734 0.04490198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.964322657 0.13237157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.525131784 0.27709278 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.0992979806 0.38613980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3021336602 0.28492925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 128.78765667 0.00000000 -0.03050946 0.00000000 0.00000000 0.00000000 0.00000000 8.4357867977 0.00000000 0.64101621 0.00000000 0.00000000 0.00000000 0.00000000 1.4618661855 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6465801010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2722929576 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1090518245 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (24s,18p) -> [11s,6p] $ S-TYPE FUNCTIONS 24 11 0 2022075.1391 0.00001014 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 303044.65568 0.00007878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 69013.938490 0.00041381 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 19559.244615 0.00174276 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 6383.8934901 0.00630041 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2305.3502858 0.02012535 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 899.14418101 0.05696606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 372.59500133 0.13882654 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 161.97635247 0.27132285 0.00000000 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1.00000000 $ P-TYPE FUNCTIONS 18 6 0 3469.6649718 0.00021340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 822.02356107 0.00186378 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 266.58406636 0.01021143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.28048161 0.04079960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42.429490761 0.12257473 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.912083912 0.26405834 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.7017779030 0.38227165 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.0854567599 0.29998812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.8667286060 0.07800727 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.544639057 0.00000000 -0.00582230 0.00000000 0.00000000 0.00000000 0.00000000 9.2098893609 0.00000000 -0.02678753 0.00000000 0.00000000 0.00000000 0.00000000 1.7232877425 0.00000000 0.30666848 0.00000000 0.00000000 0.00000000 0.00000000 0.7796930374 0.00000000 0.66927944 0.00000000 0.00000000 0.00000000 0.00000000 0.3437904786 0.00000000 0.60376469 0.00000000 0.00000000 0.00000000 0.00000000 0.1434668192 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0680000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0320000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0153000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (24s18p6d) / [11s6p4d] {(11)4111111111/951111/3111} $ S-TYPE FUNCTIONS 24 11 0 2433075.4304 0.00000916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 364160.43015 0.00071272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 82898.747637 0.00037434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 23499.730540 0.00157629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 7671.2245985 0.00570261 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2770.2330687 0.01825574 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1080.6807550 0.05190642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 448.04894531 0.12791239 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 194.92007727 0.25586635 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 88.039793338 0.36028678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 40.645696719 0.26838462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 779.53331918 0.00000000 -0.01840301 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 241.18856300 0.00000000 -0.17649441 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 92.403869324 0.00000000 -0.77662800 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 39.786090342 0.00000000 -1.33521554 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 18.195864278 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 8.3321457067 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3.9190196209 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.6667099493 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.8089108491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.3617419993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.0823798745 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0479478643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0223081124 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 4064.2232796 0.00019781 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 962.91550624 0.00173075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 312.34501046 0.00952987 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118.76056036 0.03838746 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.816153133 0.11679256 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.259679401 0.25637225 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.286094124 0.37986193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.8606982416 0.30805761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2525682942 0.08575600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.467555443 0.00000000 -0.00424415 0.00000000 0.00000000 0.00000000 0.00000000 10.657589056 0.00000000 -0.01957943 0.00000000 0.00000000 0.00000000 0.00000000 2.0505555426 0.00000000 0.21237507 0.00000000 0.00000000 0.00000000 0.00000000 0.9436208923 0.00000000 0.46277871 0.00000000 0.00000000 0.00000000 0.00000000 0.4270906750 0.00000000 0.39177496 0.00000000 0.00000000 0.00000000 0.00000000 0.1778818721 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0860000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0415000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0200000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 16.924012098 0.03554397 0.00000000 0.00000000 0.00000000 4.4655403330 0.18133698 0.00000000 0.00000000 0.00000000 1.4347576200 0.48002060 0.00000000 0.00000000 0.00000000 0.4655237678 0.00000000 1.00000000 0.00000000 0.00000000 0.1409771108 0.00000000 0.00000000 1.00000000 0.00000000 0.0414670093 0.00000000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (24s18p9d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 2855231.1264 0.00000849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 427433.34221 0.00006600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 97233.218545 0.00034741 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 27496.222846 0.00146941 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 8948.7324409 0.00534107 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3221.0397292 0.01720065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1252.0534077 0.04928707 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 517.26093376 0.12273535 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 224.33127242 0.24910184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 101.10551671 0.35884367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 46.684957855 0.27782811 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 947.75965484 0.00000000 0.00361230 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 293.07262846 0.00000000 0.03561622 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 111.70230657 0.00000000 0.16664064 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 47.756215212 0.00000000 0.32531051 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 21.121984009 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 9.7765922198 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4.5982699340 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.9928487767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.9593995446 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.4256679007 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.0981321960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0568942222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0253699072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 4611.4680242 0.00019181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1092.4666458 0.00168019 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 354.41923265 0.00927633 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 134.83390286 0.03753720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.610873926 0.11493045 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.336605518 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0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 5 0 73.531179748 0.00225064 0.00000000 0.00000000 0.00000000 0.00000000 21.764759639 0.01637761 0.00000000 0.00000000 0.00000000 0.00000000 7.9233701690 0.06333045 0.00000000 0.00000000 0.00000000 0.00000000 3.1847889778 0.17056209 0.00000000 0.00000000 0.00000000 0.00000000 1.3427790019 0.30119020 0.00000000 0.00000000 0.00000000 0.00000000 0.5614957498 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2276407365 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0852112218 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0350000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 22 $ TITANIUM (24s18p9d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 3070548.8651 0.00000870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 460777.88643 0.00006745 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 104901.22889 0.00035477 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 29695.861199 0.00149775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 9678.8892688 0.00543099 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3490.1877912 0.01743936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1359.2217621 0.04983563 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 562.42721208 0.12379634 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 244.22296250 0.25057491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 110.16668710 0.35934609 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 50.881903357 0.27594243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 965.95430789 0.00000000 0.00417739 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 299.27072059 0.00000000 0.04027715 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 114.83772939 0.00000000 0.17898687 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 49.477578954 0.00000000 0.31783044 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 22.982839977 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 10.518305037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4.9774390567 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2.1339846838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.0342457284 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.4619977500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.1062126419 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0543403474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0251102174 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 5169.6755427 0.00018803 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1225.0961638 0.00164735 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 397.60051934 0.00911046 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 151.36154684 0.03698745 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.613321773 0.11376330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28.514560307 0.25345209 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.248003298 0.38019403 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.3048807760 0.30989136 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.9493525821 0.08741894 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.738772213 0.00000000 -0.00732338 0.00000000 0.00000000 0.00000000 0.00000000 14.062358461 0.00000000 -0.03428259 0.00000000 0.00000000 0.00000000 0.00000000 2.7460680961 0.00000000 0.35655009 0.00000000 0.00000000 0.00000000 0.00000000 1.2713688141 0.00000000 0.76112035 0.00000000 0.00000000 0.00000000 0.00000000 0.5761001555 0.00000000 0.62716743 0.00000000 0.00000000 0.00000000 0.00000000 0.2398182072 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1100000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0500000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0230000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 5 0 89.589880075 0.00212230 0.00000000 0.00000000 0.00000000 0.00000000 26.591412960 0.01591182 0.00000000 0.00000000 0.00000000 0.00000000 9.7739715702 0.06287524 0.00000000 0.00000000 0.00000000 0.00000000 3.9625083655 0.17144171 0.00000000 0.00000000 0.00000000 0.00000000 1.6890532654 0.30565507 0.00000000 0.00000000 0.00000000 0.00000000 0.7153977147 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2936667775 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1107909485 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0450000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 23 $ VANADIUM (24s18p9d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 3360380.0382 0.00000870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 502646.73178 0.00006779 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 114247.22867 0.00035699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 32321.972630 0.00150755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 10532.947271 0.00546644 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3798.3004439 0.01754731 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1479.6094715 0.05010659 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 612.57405507 0.12431296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 266.22103326 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0.00000000 11.667553242 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 5.5372073270 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2.3781007618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.1506947329 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.5128399104 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.1162571145 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0582727856 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0266623122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 5782.8035005 0.00018345 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1369.9392282 0.00160952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 444.53147129 0.00892423 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169.25617556 0.03637518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.168730031 0.11246803 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.933358374 0.25226108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.865336779 0.38039695 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.0921740091 0.31068797 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3281157846 0.08814120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45.842906017 0.00000000 -0.00566614 0.00000000 0.00000000 0.00000000 0.00000000 15.940339016 0.00000000 -0.02671898 0.00000000 0.00000000 0.00000000 0.00000000 3.1257155025 0.00000000 0.27354633 0.00000000 0.00000000 0.00000000 0.00000000 1.4485867558 0.00000000 0.57972883 0.00000000 0.00000000 0.00000000 0.00000000 0.6557790283 0.00000000 0.47601111 0.00000000 0.00000000 0.00000000 0.00000000 0.2731162664 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1220000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0550000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0250000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 5 0 103.95047414 0.00210072 0.00000000 0.00000000 0.00000000 0.00000000 30.901688665 0.01601524 0.00000000 0.00000000 0.00000000 0.00000000 11.420321145 0.06412746 0.00000000 0.00000000 0.00000000 0.00000000 4.6573272292 0.17488906 0.00000000 0.00000000 0.00000000 0.00000000 1.9963682623 0.31003778 0.00000000 0.00000000 0.00000000 0.00000000 0.8496724953 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3495322188 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1316558823 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0520000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 24 $ CHROMIUM (24s18p9d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 3637838.6820 0.00000877 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 544864.46100 0.00006817 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 123997.55079 0.00035844 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 35116.733166 0.00151170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 11455.702298 0.00547319 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4135.9906712 0.01753943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1613.2513581 0.05000487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 668.77932380 0.12393519 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 291.01365155 0.25039606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 131.57328167 0.35870470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 60.924567928 0.27581149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1196.2899601 0.00000000 0.00773686 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 369.76947592 0.00000000 0.07583784 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 141.54426084 0.00000000 0.34435149 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 60.999228765 0.00000000 0.63249298 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 27.599113358 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 12.882112056 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 6.1247513721 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2.6332895309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.2708482289 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.5648357592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.1259680894 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0620456073 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0281443127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 6395.8781792 0.00018105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1515.1701574 0.00158937 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 491.70538681 0.00882587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 187.28416675 0.03606895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 78.800346444 0.11189650 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.396291693 0.25202240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.509278879 0.38082266 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.8947396863 0.31035222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.7136414465 0.08798031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.259312534 0.00000000 -0.00605420 0.00000000 0.00000000 0.00000000 0.00000000 17.934932523 0.00000000 -0.02876176 0.00000000 0.00000000 0.00000000 0.00000000 3.5257174218 0.00000000 0.29087768 0.00000000 0.00000000 0.00000000 0.00000000 1.6339163906 0.00000000 0.61267525 0.00000000 0.00000000 0.00000000 0.00000000 0.7385241383 0.00000000 0.50126035 0.00000000 0.00000000 0.00000000 0.00000000 0.3075236819 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1350000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0590000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0260000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 5 0 118.24986288 0.00210128 0.00000000 0.00000000 0.00000000 0.00000000 35.193935700 0.01621227 0.00000000 0.00000000 0.00000000 0.00000000 13.057816022 0.06558185 0.00000000 0.00000000 0.00000000 0.00000000 5.3485602844 0.17849601 0.00000000 0.00000000 0.00000000 0.00000000 2.3004233713 0.31376763 0.00000000 0.00000000 0.00000000 0.00000000 0.9811432831 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4033418321 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1513558955 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (24s18p10d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 4289357.6441 0.00000794 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 636361.00285 0.00006254 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 143637.27569 0.00033226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 40406.345432 0.00141300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 13104.363417 0.00515609 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4705.0664255 0.01665957 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1825.7125432 0.04790808 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 753.33816229 0.11994904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 326.47253285 0.24550297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 147.10300670 0.35822740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 67.987226869 0.28295764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1300.7266717 0.00000000 0.00760252 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 402.72027544 0.00000000 0.07436511 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 154.38971348 0.00000000 0.33780474 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 66.443384613 0.00000000 0.62779332 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 30.975316006 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 14.222980890 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 6.7598265074 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2.9087083287 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.3966507792 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.6179262409 0.00000000 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0.38400629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.3691376962 0.29704167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.9409000444 0.07826329 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57.202741010 0.00000000 -0.00477491 0.00000000 0.00000000 0.00000000 0.00000000 20.090935947 0.00000000 -0.02298973 0.00000000 0.00000000 0.00000000 0.00000000 3.9357553763 0.00000000 0.23197066 0.00000000 0.00000000 0.00000000 0.00000000 1.8181984012 0.00000000 0.48435204 0.00000000 0.00000000 0.00000000 0.00000000 0.8188153528 0.00000000 0.39159479 0.00000000 0.00000000 0.00000000 0.00000000 0.3403835919 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1500000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0630000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0270000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 5 0 200.40254535 0.00089550 0.00000000 0.00000000 0.00000000 0.00000000 59.898225773 0.00762576 0.00000000 0.00000000 0.00000000 0.00000000 22.810570167 0.03452322 0.00000000 0.00000000 0.00000000 0.00000000 9.5874142097 0.10552677 0.00000000 0.00000000 0.00000000 0.00000000 4.2933710910 0.22575378 0.00000000 0.00000000 0.00000000 0.00000000 1.9537618373 0.32766534 0.00000000 0.00000000 0.00000000 0.00000000 0.8737887360 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3759774890 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1481154759 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 26 $ IRON (24s18p10d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 4313154.4338 0.00000867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 645875.08253 0.00006742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 146981.87698 0.00035449 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 41630.615044 0.00149483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 13580.620109 0.00541367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4902.0620613 0.01736246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1911.2900837 0.04956657 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 791.99837852 0.12309090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 344.54799181 0.24936706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 155.78722730 0.35858415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 72.179380315 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0.00000000 3.1698832880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.5243708395 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.6749628115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.1471856603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0700822166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0312082694 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 7709.0587627 0.00017711 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1826.4666323 0.00155601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 592.84368362 0.00866295 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 225.93763245 0.03556595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95.164758890 0.11098847 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42.823132375 0.25177797 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.036286581 0.38166911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.6159346283 0.30963598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.5393538787 0.08755828 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62.997519003 0.00000000 -0.00509104 0.00000000 0.00000000 0.00000000 0.00000000 22.262748731 0.00000000 -0.02454046 0.00000000 0.00000000 0.00000000 0.00000000 4.3900064942 0.00000000 0.24345605 0.00000000 0.00000000 0.00000000 0.00000000 2.0328913928 0.00000000 0.50781898 0.00000000 0.00000000 0.00000000 0.00000000 0.9159262158 0.00000000 0.41214896 0.00000000 0.00000000 0.00000000 0.00000000 0.3803665351 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1600000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0670000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0280000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 5 0 218.33430163 0.00093700 0.00000000 0.00000000 0.00000000 0.00000000 65.256292616 0.00800088 0.00000000 0.00000000 0.00000000 0.00000000 24.866944817 0.03630529 0.00000000 0.00000000 0.00000000 0.00000000 10.473399301 0.11057190 0.00000000 0.00000000 0.00000000 0.00000000 4.6947005007 0.23219589 0.00000000 0.00000000 0.00000000 0.00000000 2.1315982534 0.32922860 0.00000000 0.00000000 0.00000000 0.00000000 0.9474800461 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4034648883 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1568741473 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0620000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 27 $ COBALT (24s18p10d) / [11s6p5d] $ S-TYPE FUNCTIONS 24 11 0 4658206.5032 0.00000866 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 697560.87453 0.00006734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 158759.87124 0.00035399 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 44969.099379 0.00149264 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 14670.714247 0.00540531 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 5295.8947250 0.01733523 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2065.0581167 0.04948664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 855.90627750 0.12289352 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 372.48747255 0.24903230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 168.50576608 0.35838320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 78.128761566 0.27777974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1534.5149885 0.00000000 0.00744644 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 475.52976096 0.00000000 0.07299360 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 182.54836839 0.00000000 0.33243105 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 78.916467177 0.00000000 0.61900490 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 35.500865522 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 16.790414486 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 8.0240232510 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3.4571682964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.6599835391 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.7338002245 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.1587861310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0745356595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0328673517 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 8425.4331352 0.00017492 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1995.8758452 0.00153789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 647.76765681 0.00857525 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 246.88261214 0.03529527 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.00952246 0.11050008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.827478138 0.25160925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.934444535 0.38209003 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.540499528 0.30947120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.9820419385 0.08743687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69.270787130 0.00000000 -0.00611724 0.00000000 0.00000000 0.00000000 0.00000000 24.583977935 0.00000000 -0.02965504 0.00000000 0.00000000 0.00000000 0.00000000 4.8562258878 0.00000000 0.29163333 0.00000000 0.00000000 0.00000000 0.00000000 2.2480916102 0.00000000 0.60629408 0.00000000 0.00000000 0.00000000 0.00000000 1.0114285977 0.00000000 0.49057440 0.00000000 0.00000000 0.00000000 0.00000000 0.4191990546 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1750000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0730000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0300000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 5 0 237.58450966 0.00097593 0.00000000 0.00000000 0.00000000 0.00000000 71.086896302 0.00834326 0.00000000 0.00000000 0.00000000 0.00000000 27.119080683 0.03795847 0.00000000 0.00000000 0.00000000 0.00000000 11.448239054 0.11522936 0.00000000 0.00000000 0.00000000 0.00000000 5.1391806672 0.23843468 0.00000000 0.00000000 0.00000000 0.00000000 2.3323492099 0.33205700 0.00000000 0.00000000 0.00000000 0.00000000 1.0338662062 0.00000000 0.33276836 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8.5365149464 0.00000000 0.47258065 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4.1935128599 0.00000000 1.02360651 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.0464980417 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.9800000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.4053434062 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1665507047 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0659817061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 10 4 0 479.32599612 0.00071723 0.00000000 0.00000000 0.00000000 143.96064855 0.00644192 0.00000000 0.00000000 0.00000000 55.548909224 0.03177650 0.00000000 0.00000000 0.00000000 23.927581006 0.10276249 0.00000000 0.00000000 0.00000000 10.988194172 0.22710953 0.00000000 0.00000000 0.00000000 5.1489356262 0.33477474 0.00000000 0.00000000 0.00000000 2.3836810892 0.34175986 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 33.677854345 0.09411917 0.00000000 0.00000000 0.00000000 15.624928334 0.21825216 0.00000000 0.00000000 0.00000000 7.4427867423 0.33739971 0.00000000 0.00000000 0.00000000 3.5336073535 0.35141419 0.00000000 0.00000000 0.00000000 1.6363725142 0.00000000 0.20756719 0.00000000 0.00000000 0.6784568473 0.00000000 0.00000000 1.00000000 0.00000000 0.2700000000 0.00000000 0.00000000 0.00000000 1.00000000 $END OF BASIS ergo-3.8/basis/cc-pV5Z-DK0000644000175000017500000024242013427502153011756 00000000000000$Basis = cc-pV5Z-DK $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., $ J. Chem. Phys., 110, 7667 (1999). $** $Recontraction for use in Douglas-Kroll calculations: $W.A. de Jong, to be published. $ ************************************************************************ a 1 $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 8 5 0 402.000000 0.00028360 0.00000000 0.00000000 0.00000000 0.00000000 60.2400000 0.00216920 0.00000000 0.00000000 0.00000000 0.00000000 13.7300000 0.01120820 0.00000000 0.00000000 0.00000000 0.00000000 3.90500000 0.04488540 0.00000000 0.00000000 0.00000000 0.00000000 1.28300000 0.14231200 1.00000000 0.00000000 0.00000000 0.00000000 0.465500000 0.33096350 0.00000000 1.00000000 0.00000000 0.00000000 0.181100000 0.43627340 0.00000000 0.00000000 1.00000000 0.00000000 0.072790000 0.17643350 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 4.51600000 1.00000000 0.00000000 0.00000000 0.00000000 1.71200000 0.00000000 1.00000000 0.00000000 0.00000000 0.649000000 0.00000000 0.00000000 1.00000000 0.00000000 0.246000000 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0.00000000 0.00000000 346.200000 0.00190270 -0.00034500 0.00000000 0.00000000 0.00000000 0.00000000 112.200000 0.00993530 -0.00177780 0.00000000 0.00000000 0.00000000 0.00000000 42.5100000 0.03814370 -0.00700140 0.00000000 0.00000000 0.00000000 0.00000000 17.7200000 0.11128270 -0.02033670 0.00000000 0.00000000 0.00000000 0.00000000 7.85200000 0.23446090 -0.04485420 0.00000000 0.00000000 0.00000000 0.00000000 3.57100000 0.34509720 -0.06423440 0.00000000 0.00000000 0.00000000 0.00000000 1.63700000 0.33109620 -0.07511870 0.00000000 0.00000000 0.00000000 0.00000000 0.738200000 0.14693110 0.00075160 1.00000000 0.00000000 0.00000000 0.00000000 0.257700000 0.01218580 0.28740480 0.00000000 1.00000000 0.00000000 0.00000000 0.097730000 -0.00088370 0.54254530 0.00000000 0.00000000 1.00000000 0.00000000 0.036900000 0.00044210 0.30277470 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.31700000 1.00000000 0.00000000 0.00000000 0.00000000 0.526000000 0.00000000 1.00000000 0.00000000 0.00000000 0.210000000 0.00000000 0.00000000 1.00000000 0.00000000 0.084000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.130000000 1.00000000 0.00000000 0.00000000 0.258000000 0.00000000 1.00000000 0.00000000 0.513000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.252000000 1.00000000 0.00000000 0.543000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.446000000 1.00000000 a 14 $ SILICON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 3948000.00 0.00002940 -0.00000790 0.00000200 0.00000000 0.00000000 0.00000000 0. 591100.000 0.00008780 -0.00002350 0.00000600 0.00000000 0.00000000 0.00000000 0. 134500.000 0.00024790 -0.00006630 0.00001700 0.00000000 0.00000000 0.00000000 0. 38120.0000 0.00066130 -0.00017710 0.00004540 0.00000000 0.00000000 0.00000000 0. 12460.0000 0.00177890 -0.00047690 0.00012230 0.00000000 0.00000000 0.00000000 0. 4504.00000 0.00486490 -0.00130990 0.00033540 0.00000000 0.00000000 0.00000000 0. 1758.00000 0.01326020 -0.00359110 0.00092270 0.00000000 0.00000000 0.00000000 0. 729.100000 0.03455420 -0.00952310 0.00244080 0.00000000 0.00000000 0.00000000 0. 318.000000 0.08240970 -0.02343900 0.00605210 0.00000000 0.00000000 0.00000000 0. 144.600000 0.17143650 -0.05239520 0.01352750 0.00000000 0.00000000 0.00000000 0. 67.9700000 0.28690100 -0.10046080 0.02644940 0.00000000 0.00000000 0.00000000 0. 32.8200000 0.32881590 -0.15260950 0.04070850 0.00000000 0.00000000 0.00000000 0. 16.0300000 0.19503590 -0.12562020 0.03563460 0.00000000 0.00000000 0.00000000 0. 7.39600000 0.03508210 0.09769380 -0.03144310 0.00000000 0.00000000 0.00000000 0. 3.66100000 -0.00051720 0.41535420 -0.13659200 0.00000000 0.00000000 0.00000000 0. 1.82300000 0.00158990 0.46610650 -0.25050960 0.00000000 0.00000000 0.00000000 0. 0.914700000 -0.00036400 0.17160190 -0.15517310 1.00000000 0.00000000 0.00000000 0. 0.339300000 0.00014300 0.00826830 0.37266200 0.00000000 1.00000000 0.00000000 0. 0.150000000 -0.00007710 -0.00098600 0.61630690 0.00000000 0.00000000 1.00000000 0. 0.064380000 0.00001870 0.00036030 0.22033250 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1780.00000 0.00025170 -0.00005350 0.00000000 0.00000000 0.00000000 0.00000000 421.800000 0.00185840 -0.00040030 0.00000000 0.00000000 0.00000000 0.00000000 136.700000 0.00972100 -0.00207340 0.00000000 0.00000000 0.00000000 0.00000000 51.8100000 0.03761810 -0.00820980 0.00000000 0.00000000 0.00000000 0.00000000 21.6000000 0.11124850 -0.02432460 0.00000000 0.00000000 0.00000000 0.00000000 9.56300000 0.23816660 -0.05439900 0.00000000 0.00000000 0.00000000 0.00000000 4.35000000 0.35352350 -0.07980670 0.00000000 0.00000000 0.00000000 0.00000000 2.00600000 0.32839080 -0.08869550 0.00000000 0.00000000 0.00000000 0.00000000 0.920500000 0.13219940 0.01862600 1.00000000 0.00000000 0.00000000 0.00000000 0.350000000 0.01034520 0.33482570 0.00000000 1.00000000 0.00000000 0.00000000 0.138100000 -0.00015050 0.53194520 0.00000000 0.00000000 1.00000000 0.00000000 0.053380000 0.00026640 0.25493030 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.126000000 1.00000000 0.00000000 0.00000000 0.00000000 0.321000000 0.00000000 1.00000000 0.00000000 0.00000000 0.817000000 0.00000000 0.00000000 1.00000000 0.00000000 2.08200000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.169000000 1.00000000 0.00000000 0.00000000 0.341000000 0.00000000 1.00000000 0.00000000 0.688000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.320000000 1.00000000 0.00000000 0.705000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.583000000 1.00000000 a 15 $ PHOSPHORUS (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 4666000.00 0.00003120 -0.00000850 0.00000230 0.00000000 0.00000000 0.00000000 0. 698600.000 0.00009230 -0.00002520 0.00000690 0.00000000 0.00000000 0.00000000 0. 159000.000 0.00025800 -0.00007040 0.00001940 0.00000000 0.00000000 0.00000000 0. 45040.0000 0.00067910 -0.00018570 0.00005100 0.00000000 0.00000000 0.00000000 0. 14720.0000 0.00179300 -0.00049080 0.00013500 0.00000000 0.00000000 0.00000000 0. 5323.00000 0.00482270 -0.00132580 0.00036410 0.00000000 0.00000000 0.00000000 0. 2076.00000 0.01300480 -0.00359620 0.00099070 0.00000000 0.00000000 0.00000000 0. 861.100000 0.03366990 -0.00947170 0.00260490 0.00000000 0.00000000 0.00000000 0. 375.700000 0.08030500 -0.02330630 0.00645240 0.00000000 0.00000000 0.00000000 0. 170.800000 0.16780760 -0.05226880 0.01448900 0.00000000 0.00000000 0.00000000 0. 80.2900000 0.28313020 -0.10085240 0.02848340 0.00000000 0.00000000 0.00000000 0. 38.7700000 0.33022410 -0.15494010 0.04448070 0.00000000 0.00000000 0.00000000 0. 18.9300000 0.20150270 -0.13163780 0.04007130 0.00000000 0.00000000 0.00000000 0. 8.79600000 0.03785990 0.09139140 -0.03150770 0.00000000 0.00000000 0.00000000 0. 4.35800000 -0.00037280 0.42419970 -0.15383920 0.00000000 0.00000000 0.00000000 0. 2.17400000 0.00156560 0.47257490 -0.28256820 0.00000000 0.00000000 0.00000000 0. 1.09500000 -0.00040620 0.16243280 -0.14494400 1.00000000 0.00000000 0.00000000 0. 0.440000000 0.00014980 0.00823840 0.39693590 0.00000000 1.00000000 0.00000000 0. 0.194500000 -0.00008050 -0.00027770 0.61563920 0.00000000 0.00000000 1.00000000 0. 0.083760000 0.00001740 0.00027840 0.21203260 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2010.00000 0.00027690 -0.00006570 0.00000000 0.00000000 0.00000000 0.00000000 476.300000 0.00200830 -0.00048000 0.00000000 0.00000000 0.00000000 0.00000000 154.400000 0.01046790 -0.00249370 0.00000000 0.00000000 0.00000000 0.00000000 58.5100000 0.04046430 -0.00981330 0.00000000 0.00000000 0.00000000 0.00000000 24.4000000 0.11915800 -0.02923740 0.00000000 0.00000000 0.00000000 0.00000000 10.8000000 0.25209620 -0.06420770 0.00000000 0.00000000 0.00000000 0.00000000 4.91300000 0.36633280 -0.09438880 0.00000000 0.00000000 0.00000000 0.00000000 2.26900000 0.31560390 -0.09317280 0.00000000 0.00000000 0.00000000 0.00000000 1.04300000 0.10450190 0.05238500 1.00000000 0.00000000 0.00000000 0.00000000 0.431300000 0.00610750 0.37440670 0.00000000 1.00000000 0.00000000 0.00000000 0.176700000 0.00050340 0.50879010 0.00000000 0.00000000 1.00000000 0.00000000 0.070090000 -0.00002950 0.21547100 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.166000000 1.00000000 0.00000000 0.00000000 0.00000000 0.418000000 0.00000000 1.00000000 0.00000000 0.00000000 1.05400000 0.00000000 0.00000000 1.00000000 0.00000000 2.65600000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.219000000 1.00000000 0.00000000 0.00000000 0.450000000 0.00000000 1.00000000 0.00000000 0.923000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.412000000 1.00000000 0.00000000 0.903000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.745000000 1.00000000 a 16 $ SULFUR (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 5481000.00 0.00003280 0.00000910 0.00000260 0.00000000 0.00000000 0.00000000 0. 820600.000 0.00009650 0.00002680 0.00000780 0.00000000 0.00000000 0.00000000 0. 186700.000 0.00026740 0.00007430 0.00002160 0.00000000 0.00000000 0.00000000 0. 52880.0000 0.00069500 0.00019340 0.00005620 0.00000000 0.00000000 0.00000000 0. 17250.0000 0.00181310 0.00050530 0.00014680 0.00000000 0.00000000 0.00000000 0. 6226.00000 0.00479330 0.00134150 0.00038950 0.00000000 0.00000000 0.00000000 0. 2429.00000 0.01276780 0.00359550 0.00104640 0.00000000 0.00000000 0.00000000 0. 1007.00000 0.03288080 0.00941420 0.00273730 0.00000000 0.00000000 0.00000000 0. 439.500000 0.07830670 0.02312950 0.00676510 0.00000000 0.00000000 0.00000000 0. 199.800000 0.16427240 0.05199200 0.01524630 0.00000000 0.00000000 0.00000000 0. 93.9200000 0.27950050 0.10101870 0.03014880 0.00000000 0.00000000 0.00000000 0. 45.3400000 0.33123680 0.15667510 0.04767730 0.00000000 0.00000000 0.00000000 0. 22.1500000 0.20767450 0.13726320 0.04415220 0.00000000 0.00000000 0.00000000 0. 10.3400000 0.04103310 -0.08518260 -0.03090870 0.00000000 0.00000000 0.00000000 0. 5.11900000 -0.00043590 -0.43282700 -0.17024440 0.00000000 0.00000000 0.00000000 0. 2.55300000 0.00165910 -0.47882030 -0.31085540 0.00000000 0.00000000 0.00000000 0. 1.28200000 -0.00050500 -0.15399760 -0.13212960 1.00000000 0.00000000 0.00000000 0. 0.545000000 0.00018330 -0.00765280 0.42693480 0.00000000 1.00000000 0.00000000 0. 0.241100000 -0.00009690 -0.00038480 0.61171450 0.00000000 0.00000000 1.00000000 0. 0.103500000 0.00002000 -0.00022160 0.19759730 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2200.00000 0.00031320 -0.00007980 0.00000000 0.00000000 0.00000000 0.00000000 521.400000 0.00223960 -0.00057210 0.00000000 0.00000000 0.00000000 0.00000000 169.000000 0.01159660 -0.00297220 0.00000000 0.00000000 0.00000000 0.00000000 64.0500000 0.04465750 -0.01159360 0.00000000 0.00000000 0.00000000 0.00000000 26.7200000 0.12988260 -0.03446370 0.00000000 0.00000000 0.00000000 0.00000000 11.8300000 0.26939470 -0.07362760 0.00000000 0.00000000 0.00000000 0.00000000 5.37800000 0.37827280 -0.10762760 0.00000000 0.00000000 0.00000000 0.00000000 2.48200000 0.29606630 -0.08752310 0.00000000 0.00000000 0.00000000 0.00000000 1.11600000 0.07777390 0.10865920 1.00000000 0.00000000 0.00000000 0.00000000 0.484800000 0.00206000 0.40683340 0.00000000 1.00000000 0.00000000 0.00000000 0.200600000 0.00143680 0.46867930 0.00000000 0.00000000 1.00000000 0.00000000 0.079510000 -0.00005920 0.18513500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.205000000 1.00000000 0.00000000 0.00000000 0.00000000 0.512000000 0.00000000 1.00000000 0.00000000 0.00000000 1.28100000 0.00000000 0.00000000 1.00000000 0.00000000 3.20300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.255000000 1.00000000 0.00000000 0.00000000 0.529000000 0.00000000 1.00000000 0.00000000 1.09600000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.463000000 1.00000000 0.00000000 1.07100000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.872000000 1.00000000 a 17 $ CHLORINE (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 6410000.00 0.00003440 -0.00000970 0.00000290 0.00000000 0.00000000 0.00000000 0. 959600.000 0.00010040 -0.00002830 0.00000860 0.00000000 0.00000000 0.00000000 0. 218300.000 0.00027580 -0.00007790 0.00002360 0.00000000 0.00000000 0.00000000 0. 61810.0000 0.00070920 -0.00020050 0.00006070 0.00000000 0.00000000 0.00000000 0. 20140.0000 0.00182280 -0.00051600 0.00015630 0.00000000 0.00000000 0.00000000 0. 7264.00000 0.00474900 -0.00134990 0.00040860 0.00000000 0.00000000 0.00000000 0. 2832.00000 0.01247540 -0.00356890 0.00108240 0.00000000 0.00000000 0.00000000 0. 1175.00000 0.03191270 -0.00927710 0.00281240 0.00000000 0.00000000 0.00000000 0. 512.600000 0.07602580 -0.02279200 0.00694690 0.00000000 0.00000000 0.00000000 0. 233.000000 0.16007460 -0.05132960 0.01569840 0.00000000 0.00000000 0.00000000 0. 109.500000 0.27504280 -0.10047980 0.03125390 0.00000000 0.00000000 0.00000000 0. 52.8600000 0.33197920 -0.15756140 0.05006350 0.00000000 0.00000000 0.00000000 0. 25.8400000 0.21508290 -0.14326790 0.04803660 0.00000000 0.00000000 0.00000000 0. 12.1700000 0.04503080 0.07404290 -0.02799130 0.00000000 0.00000000 0.00000000 0. 6.03000000 -0.00012900 0.43280620 -0.18016630 0.00000000 0.00000000 0.00000000 0. 3.01200000 0.00161290 0.48747770 -0.33192440 0.00000000 0.00000000 0.00000000 0. 1.51100000 -0.00051310 0.15509780 -0.12678300 1.00000000 0.00000000 0.00000000 0. 0.660400000 0.00017690 0.00812670 0.44468610 0.00000000 1.00000000 0.00000000 0. 0.292600000 -0.00009800 0.00073830 0.60929660 0.00000000 0.00000000 1.00000000 0. 0.125400000 0.00001880 0.00023000 0.18993100 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2548.00000 0.00031970 -0.00008620 0.00000000 0.00000000 0.00000000 0.00000000 603.700000 0.00223780 -0.00060380 0.00000000 0.00000000 0.00000000 0.00000000 195.600000 0.01156990 -0.00314200 0.00000000 0.00000000 0.00000000 0.00000000 74.1500000 0.04466940 -0.01225720 0.00000000 0.00000000 0.00000000 0.00000000 30.9400000 0.13084260 -0.03687640 0.00000000 0.00000000 0.00000000 0.00000000 13.6900000 0.27335180 -0.07915350 0.00000000 0.00000000 0.00000000 0.00000000 6.22900000 0.38328250 -0.11723520 0.00000000 0.00000000 0.00000000 0.00000000 2.87800000 0.29099940 -0.08547770 0.00000000 0.00000000 0.00000000 0.00000000 1.28200000 0.07021560 0.14082190 1.00000000 0.00000000 0.00000000 0.00000000 0.564100000 0.00129530 0.42205860 0.00000000 1.00000000 0.00000000 0.00000000 0.234800000 0.00182670 0.44600180 0.00000000 0.00000000 1.00000000 0.00000000 0.093120000 0.00002050 0.16680440 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.250000000 1.00000000 0.00000000 0.00000000 0.00000000 0.618000000 0.00000000 1.00000000 0.00000000 0.00000000 1.52900000 0.00000000 0.00000000 1.00000000 0.00000000 3.78100000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.320000000 1.00000000 0.00000000 0.00000000 0.656000000 0.00000000 1.00000000 0.00000000 1.34500000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.556000000 1.00000000 0.00000000 1.30200000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.05300000 1.00000000 a 18 $ ARGON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 7401000.00 0.00003600 -0.00001030 0.00000320 0.00000000 0.00000000 0.00000000 0. 1108000.00 0.00010460 -0.00002990 0.00000940 0.00000000 0.00000000 0.00000000 0. 252100.000 0.00028530 -0.00008170 0.00002550 0.00000000 0.00000000 0.00000000 0. 71380.0000 0.00072560 -0.00020790 0.00006500 0.00000000 0.00000000 0.00000000 0. 23260.0000 0.00183960 -0.00052800 0.00016520 0.00000000 0.00000000 0.00000000 0. 8390.00000 0.00471940 -0.00136000 0.00042520 0.00000000 0.00000000 0.00000000 0. 3271.00000 0.01224820 -0.00355290 0.00111310 0.00000000 0.00000000 0.00000000 0. 1357.00000 0.03110830 -0.00916490 0.00287080 0.00000000 0.00000000 0.00000000 0. 592.000000 0.07402610 -0.02248640 0.00707960 0.00000000 0.00000000 0.00000000 0. 269.100000 0.15621670 -0.05066660 0.01601500 0.00000000 0.00000000 0.00000000 0. 126.500000 0.27083790 -0.09986930 0.03209140 0.00000000 0.00000000 0.00000000 0. 61.0300000 0.33258720 -0.15827050 0.05201620 0.00000000 0.00000000 0.00000000 0. 29.8600000 0.22147850 -0.14836670 0.05140720 0.00000000 0.00000000 0.00000000 0. 14.1700000 0.04914930 0.06373590 -0.02490430 0.00000000 0.00000000 0.00000000 0. 7.02200000 0.00006770 0.43231610 -0.18822690 0.00000000 0.00000000 0.00000000 0. 3.51100000 0.00165440 0.49522300 -0.34951200 0.00000000 0.00000000 0.00000000 0. 1.75800000 -0.00056950 0.15656790 -0.12152130 1.00000000 0.00000000 0.00000000 0. 0.784100000 0.00019250 0.00850090 0.45788170 0.00000000 1.00000000 0.00000000 0. 0.348000000 -0.00010920 0.00110910 0.60685280 0.00000000 0.00000000 1.00000000 0. 0.149100000 0.00002020 0.00021700 0.18445960 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2927.00000 0.00032630 -0.00009130 0.00000000 0.00000000 0.00000000 0.00000000 693.500000 0.00223420 -0.00062470 0.00000000 0.00000000 0.00000000 0.00000000 224.700000 0.01150790 -0.00324510 0.00000000 0.00000000 0.00000000 0.00000000 85.1700000 0.04463410 -0.01270160 0.00000000 0.00000000 0.00000000 0.00000000 35.5300000 0.13135370 -0.03852340 0.00000000 0.00000000 0.00000000 0.00000000 15.7300000 0.27623300 -0.08319000 0.00000000 0.00000000 0.00000000 0.00000000 7.16500000 0.38716300 -0.12436990 0.00000000 0.00000000 0.00000000 0.00000000 3.32200000 0.28636530 -0.08249960 0.00000000 0.00000000 0.00000000 0.00000000 1.47800000 0.06548260 0.16462400 1.00000000 0.00000000 0.00000000 0.00000000 0.655200000 0.00015280 0.43111450 0.00000000 1.00000000 0.00000000 0.00000000 0.275100000 0.00113830 0.42861350 0.00000000 0.00000000 1.00000000 0.00000000 0.109700000 -0.00025280 0.15409250 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.309000000 1.00000000 0.00000000 0.00000000 0.00000000 0.770000000 0.00000000 1.00000000 0.00000000 0.00000000 1.91700000 0.00000000 0.00000000 1.00000000 0.00000000 4.77600000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.408000000 1.00000000 0.00000000 0.00000000 0.825000000 0.00000000 1.00000000 0.00000000 1.66800000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.665000000 1.00000000 0.00000000 1.56200000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.26400000 1.00000000 a 31 $ GALLIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 26 8 0 108615220. 0.00002310 -0.00000730 0.00000280 -0.00000070 0.00000000 0.00000000 0. 0.00000000 16264540.0 0.00006310 -0.00002000 0.00000770 -0.00000180 0.00000000 0.00000000 0. 0.00000000 3700111.60 0.00015920 -0.00005050 0.00001930 -0.00000450 0.00000000 0.00000000 0. 0.00000000 1047169.10 0.00035990 -0.00011420 0.00004370 -0.00001030 0.00000000 0.00000000 0. 0.00000000 341067.570 0.00077950 -0.00024760 0.00009480 -0.00002220 0.00000000 0.00000000 0. 0.00000000 122771.540 0.00164260 -0.00052280 0.00020020 -0.00004700 0.00000000 0.00000000 0. 0.00000000 47659.5780 0.00345300 -0.00110300 0.00042260 -0.00009910 0.00000000 0.00000000 0. 0.00000000 19633.3540 0.00732990 -0.00235390 0.00090230 -0.00021170 0.00000000 0.00000000 0. 0.00000000 8488.73470 0.01581310 -0.00512950 0.00196950 -0.00046210 0.00000000 0.00000000 0. 0.00000000 3823.13810 0.03429410 -0.01131080 0.00434970 -0.00102110 0.00000000 0.00000000 0. 0.00000000 1784.47550 0.07244110 -0.02469130 0.00954140 -0.00224020 0.00000000 0.00000000 0. 0.00000000 860.053050 0.14139350 -0.05117110 0.01990840 -0.00468150 0.00000000 0.00000000 0. 0.00000000 426.698670 0.23676850 -0.09628250 0.03807680 -0.00896610 0.00000000 0.00000000 0. 0.00000000 217.261610 0.30297420 -0.15129230 0.06144670 -0.01453710 0.00000000 0.00000000 0. 0.00000000 112.969870 0.24429180 -0.16555640 0.07067630 -0.01679950 0.00000000 0.00000000 0. 0.00000000 59.4494410 0.09137050 -0.02764210 0.01156160 -0.00280450 0.00000000 0.00000000 0. 0.00000000 30.7822560 0.00920630 0.31335470 -0.17335490 0.04285220 0.00000000 0.00000000 0. 0.00000000 16.4232120 0.00056480 0.52213170 -0.40490640 0.10468130 0.00000000 0.00000000 0. 0.00000000 8.75788900 -0.00006080 0.28508910 -0.27263000 0.07229070 0.00000000 0.00000000 0. 0.00000000 4.40962900 0.00001620 0.04114340 0.29623990 -0.09378470 0.00000000 0.00000000 0. 0.00000000 2.24944900 -0.00006460 0.00132150 0.63520270 -0.22861390 0.00000000 0.00000000 0. 0.00000000 1.12611500 0.00001780 0.00107200 0.35060130 -0.24778880 0.00000000 0.00000000 0. 0.00000000 0.515486000 -0.00001170 -0.00014170 0.03503340 -0.01314860 1.00000000 0.00000000 0. 0.00000000 0.242578000 0.00000580 0.00008980 -0.00103860 0.44484410 0.00000000 1.00000000 0. 0.00000000 0.107086000 -0.00000210 -0.00003830 0.00041910 0.56786210 0.00000000 0.00000000 1.00000000 0.00000000 0.046988000 0.00000060 0.00000920 -0.00009310 0.16740880 0.00000000 0.00000000 0. 1.00000000 $ P-TYPE FUNCTIONS 17 7 0 32152.1900 0.00012330 -0.00004690 0.00000760 0.00000000 0.00000000 0.00000000 0. 7609.38420 0.00048460 -0.00018460 0.00003020 0.00000000 0.00000000 0.00000000 0. 2471.47440 0.00204540 -0.00078220 0.00012710 0.00000000 0.00000000 0.00000000 0. 946.063630 0.00770430 -0.00295890 0.00048550 0.00000000 0.00000000 0.00000000 0. 401.947110 0.02591490 -0.01007890 0.00163860 0.00000000 0.00000000 0.00000000 0. 183.646880 0.07403720 -0.02941300 0.00484790 0.00000000 0.00000000 0.00000000 0. 88.5332640 0.17093950 -0.07054540 0.01151680 0.00000000 0.00000000 0.00000000 0. 44.2703550 0.29720160 -0.12827040 0.02142310 0.00000000 0.00000000 0.00000000 0. 22.7230830 0.34636380 -0.15711440 0.02560650 0.00000000 0.00000000 0.00000000 0. 11.8231410 0.21366520 -0.03744430 0.00571610 0.00000000 0.00000000 0.00000000 0. 6.04213500 0.05070270 0.24904200 -0.05107040 0.00000000 0.00000000 0.00000000 0. 3.03175400 0.00331170 0.44646200 -0.08421420 0.00000000 0.00000000 0.00000000 0. 1.49336600 0.00097110 0.34827700 -0.08934530 0.00000000 0.00000000 0.00000000 0. 0.709727000 0.00003450 0.10197300 0.02199150 1.00000000 0.00000000 0.00000000 0. 0.248593000 0.00004600 0.00518530 0.31288570 0.00000000 1.00000000 0.00000000 0. 0.094395000 -0.00001960 -0.00013060 0.53289500 0.00000000 0.00000000 1.00000000 0. 0.035887000 0.00000550 0.00012860 0.28530760 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 13 5 0 1040.50460 0.00010940 0.00000000 0.00000000 0.00000000 0.00000000 314.597140 0.00092340 0.00000000 0.00000000 0.00000000 0.00000000 122.787600 0.00514600 0.00000000 0.00000000 0.00000000 0.00000000 54.7603690 0.02007580 0.00000000 0.00000000 0.00000000 0.00000000 26.2989440 0.05817330 0.00000000 0.00000000 0.00000000 0.00000000 13.2634450 0.13101410 0.00000000 0.00000000 0.00000000 0.00000000 6.88506500 0.22066510 0.00000000 0.00000000 0.00000000 0.00000000 3.57952500 0.28139570 0.00000000 0.00000000 0.00000000 0.00000000 1.83156400 0.28310560 0.00000000 0.00000000 0.00000000 0.00000000 0.912909000 0.21696070 1.00000000 0.00000000 0.00000000 0.00000000 0.435340000 0.10800720 0.00000000 1.00000000 0.00000000 0.00000000 0.188518000 0.02173330 0.00000000 0.00000000 1.00000000 0.00000000 0.075800000 0.00029890 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.134000000 1.00000000 0.00000000 0.00000000 0.282600000 0.00000000 1.00000000 0.00000000 0.596000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.275000000 1.00000000 0.00000000 0.614600000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.498600000 1.00000000 a 32 $ GERMANIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 26 8 0 122001190. 0.00002340 -0.00000750 0.00000290 -0.00000070 0.00000000 0.00000000 0. 0.00000000 18257470.0 0.00006370 -0.00002030 0.00000780 -0.00000200 0.00000000 0.00000000 0. 0.00000000 4150821.50 0.00016040 -0.00005110 0.00001980 -0.00000510 0.00000000 0.00000000 0. 0.00000000 1174101.80 0.00036140 -0.00011520 0.00004460 -0.00001150 0.00000000 0.00000000 0. 0.00000000 382309.150 0.00077930 -0.00024880 0.00009620 -0.00002480 0.00000000 0.00000000 0. 0.00000000 137607.960 0.00163240 -0.00052210 0.00020200 -0.00005210 0.00000000 0.00000000 0. 0.00000000 53419.2420 0.00340560 -0.00109320 0.00042330 -0.00010920 0.00000000 0.00000000 0. 0.00000000 22005.7560 0.00716400 -0.00231170 0.00089540 -0.00023100 0.00000000 0.00000000 0. 0.00000000 9513.84790 0.01530860 -0.00498940 0.00193570 -0.00049970 0.00000000 0.00000000 0. 0.00000000 4284.17560 0.03293970 -0.01090910 0.00423900 -0.00109420 0.00000000 0.00000000 0. 0.00000000 1999.16640 0.06933190 -0.02370510 0.00925440 -0.00239080 0.00000000 0.00000000 0. 0.00000000 963.247160 0.13567300 -0.04911680 0.01930140 -0.00499030 0.00000000 0.00000000 0. 0.00000000 477.805000 0.22952310 -0.09291580 0.03709390 -0.00961230 0.00000000 0.00000000 0. 0.00000000 243.315890 0.30027220 -0.14790850 0.06058160 -0.01575320 0.00000000 0.00000000 0. 0.00000000 126.639990 0.25249420 -0.16807120 0.07227040 -0.01892460 0.00000000 0.00000000 0. 0.00000000 66.7835790 0.10219540 -0.04410440 0.01927270 -0.00506660 0.00000000 0.00000000 0. 0.00000000 34.4160840 0.01182790 0.28972300 -0.16042520 0.04352290 0.00000000 0.00000000 0. 0.00000000 18.3728140 0.00037640 0.52328540 -0.40141400 0.11449250 0.00000000 0.00000000 0. 0.00000000 9.80546100 0.00006940 0.30680780 -0.29983940 0.08771220 0.00000000 0.00000000 0. 0.00000000 4.96940300 -0.00004660 0.04859990 0.26133730 -0.09091440 0.00000000 0.00000000 0. 0.00000000 2.54862300 -0.00003060 0.00147640 0.64330930 -0.25809090 0.00000000 0.00000000 0. 0.00000000 1.28459400 -0.00000130 0.00119430 0.37507380 -0.28968530 0.00000000 0.00000000 0. 0.00000000 0.583353000 -0.00000170 -0.00019780 0.03874810 0.00013570 1.00000000 0.00000000 0. 0.00000000 0.293439000 -0.00000030 0.00011010 -0.00187350 0.48366870 0.00000000 1.00000000 0. 0.00000000 0.132672000 0.00000130 -0.00004580 0.00065910 0.55790590 0.00000000 0.00000000 1.00000000 0.00000000 0.059239000 -0.00000050 0.00000910 -0.00005710 0.15092410 0.00000000 0.00000000 0. 1.00000000 $ P-TYPE FUNCTIONS 17 7 0 32314.9700 0.00013890 -0.00005370 0.00001060 0.00000000 0.00000000 0.00000000 0. 7648.20020 0.00054430 -0.00021060 0.00004150 0.00000000 0.00000000 0.00000000 0. 2484.21140 0.00228890 -0.00088890 0.00017490 0.00000000 0.00000000 0.00000000 0. 951.003050 0.00857850 -0.00334800 0.00066140 0.00000000 0.00000000 0.00000000 0. 404.048330 0.02867320 -0.01134000 0.00223470 0.00000000 0.00000000 0.00000000 0. 184.603540 0.08107350 -0.03281050 0.00650970 0.00000000 0.00000000 0.00000000 0. 88.9641280 0.18386120 -0.07740000 0.01534640 0.00000000 0.00000000 0.00000000 0. 44.4477420 0.31052070 -0.13708730 0.02752380 0.00000000 0.00000000 0.00000000 0. 22.7990750 0.34236260 -0.15688380 0.03126430 0.00000000 0.00000000 0.00000000 0. 11.8359280 0.19230930 -0.00913760 -0.00041050 0.00000000 0.00000000 0.00000000 0. 6.01129400 0.03972210 0.29178900 -0.07088240 0.00000000 0.00000000 0.00000000 0. 2.99578400 0.00232230 0.46207560 -0.11191280 0.00000000 0.00000000 0.00000000 0. 1.46957000 0.00079210 0.31140650 -0.09720060 0.00000000 0.00000000 0.00000000 0. 0.690681000 -0.00002300 0.06636670 0.06158680 1.00000000 0.00000000 0.00000000 0. 0.286160000 0.00004360 0.00195700 0.37418720 0.00000000 1.00000000 0.00000000 0. 0.117742000 -0.00002050 0.00063700 0.50884950 0.00000000 0.00000000 1.00000000 0. 0.047385000 0.00000490 -0.00006640 0.21575580 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 13 5 0 1226.79820 0.00009640 0.00000000 0.00000000 0.00000000 0.00000000 371.232230 0.00080480 0.00000000 0.00000000 0.00000000 0.00000000 144.890990 0.00452390 0.00000000 0.00000000 0.00000000 0.00000000 64.6041300 0.01808580 0.00000000 0.00000000 0.00000000 0.00000000 31.0397370 0.05386460 0.00000000 0.00000000 0.00000000 0.00000000 15.6438700 0.12515530 0.00000000 0.00000000 0.00000000 0.00000000 8.12582200 0.21799620 0.00000000 0.00000000 0.00000000 0.00000000 4.23976200 0.28491090 0.00000000 0.00000000 0.00000000 0.00000000 2.18638600 0.28949730 0.00000000 0.00000000 0.00000000 0.00000000 1.10387100 0.21717420 1.00000000 0.00000000 0.00000000 0.00000000 0.533811000 0.10027780 0.00000000 1.00000000 0.00000000 0.00000000 0.231355000 0.01758980 0.00000000 0.00000000 1.00000000 0.00000000 0.095300000 0.00022410 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.163000000 1.00000000 0.00000000 0.00000000 0.329700000 0.00000000 1.00000000 0.00000000 0.670900000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.316000000 1.00000000 0.00000000 0.703400000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.581500000 1.00000000 a 33 $ ARSENIC (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 26 8 0 137507530. 0.00002360 -0.00000750 0.00000290 -0.00000080 0.00000000 0.00000000 0. 0.00000000 20515052.0 0.00006430 -0.00002060 0.00000800 -0.00000220 0.00000000 0.00000000 0. 0.00000000 4648716.40 0.00016180 -0.00005180 0.00002020 -0.00000560 0.00000000 0.00000000 0. 0.00000000 1311264.60 0.00036400 -0.00011660 0.00004560 -0.00001260 0.00000000 0.00000000 0. 0.00000000 426185.860 0.00078210 -0.00025080 0.00009810 -0.00002710 0.00000000 0.00000000 0. 0.00000000 153237.060 0.00162970 -0.00052370 0.00020480 -0.00005670 0.00000000 0.00000000 0. 0.00000000 59459.4040 0.00337590 -0.00108890 0.00042600 -0.00011790 0.00000000 0.00000000 0. 0.00000000 24492.8120 0.00704000 -0.00228240 0.00089340 -0.00024730 0.00000000 0.00000000 0. 0.00000000 10590.2530 0.01490370 -0.00488000 0.00191310 -0.00052980 0.00000000 0.00000000 0. 0.00000000 4769.78410 0.03180060 -0.01057570 0.00415260 -0.00114980 0.00000000 0.00000000 0. 0.00000000 2226.36980 0.06660910 -0.02284780 0.00901190 -0.00249800 0.00000000 0.00000000 0. 0.00000000 1073.08620 0.13045190 -0.04726410 0.01876280 -0.00520240 0.00000000 0.00000000 0. 0.00000000 532.500590 0.22255120 -0.08975980 0.03617690 -0.01006090 0.00000000 0.00000000 0. 0.00000000 271.297550 0.29702520 -0.14454680 0.05972600 -0.01665070 0.00000000 0.00000000 0. 0.00000000 141.311950 0.25968590 -0.16981970 0.07355710 -0.02068480 0.00000000 0.00000000 0. 0.00000000 74.5844330 0.11283730 -0.05870510 0.02623520 -0.00737000 0.00000000 0.00000000 0. 0.00000000 38.2983380 0.01465520 0.26676810 -0.14811840 0.04302770 0.00000000 0.00000000 0. 0.00000000 20.4691300 0.00020180 0.52192610 -0.39662130 0.12164270 0.00000000 0.00000000 0. 0.00000000 10.9395780 0.00019970 0.32745410 -0.32526210 0.10235770 0.00000000 0.00000000 0. 0.00000000 5.59036700 -0.00010780 0.05690570 0.22508770 -0.08382150 0.00000000 0.00000000 0. 0.00000000 2.88285900 0.00000070 0.00181540 0.64793810 -0.28141910 0.00000000 0.00000000 0. 0.00000000 1.46608600 -0.00001860 0.00129410 0.40007060 -0.32684410 0.00000000 0.00000000 0. 0.00000000 0.674839000 0.00000630 -0.00024030 0.04465770 0.01087920 1.00000000 0.00000000 0. 0.00000000 0.346399000 -0.00000280 0.00012260 -0.00210200 0.50958290 0.00000000 1.00000000 0. 0.00000000 0.159289000 0.00000130 -0.00005930 0.00093080 0.55106220 0.00000000 0.00000000 1.00000000 0.00000000 0.072109000 -0.00000020 0.00001210 -0.00007970 0.14113640 0.00000000 0.00000000 0. 1.00000000 $ P-TYPE FUNCTIONS 17 7 0 34166.1610 0.00014740 -0.00005780 0.00001290 0.00000000 0.00000000 0.00000000 0. 8086.56080 0.00056880 -0.00022350 0.00004970 0.00000000 0.00000000 0.00000000 0. 2626.51140 0.00236790 -0.00093360 0.00020770 0.00000000 0.00000000 0.00000000 0. 1005.39500 0.00880780 -0.00349130 0.00077740 0.00000000 0.00000000 0.00000000 0. 427.127350 0.02932350 -0.01177930 0.00262580 0.00000000 0.00000000 0.00000000 0. 195.151130 0.08264900 -0.03399680 0.00760310 0.00000000 0.00000000 0.00000000 0. 94.0543080 0.18674360 -0.07993020 0.01794950 0.00000000 0.00000000 0.00000000 0. 46.9998800 0.31348600 -0.14091150 0.03186890 0.00000000 0.00000000 0.00000000 0. 24.1174570 0.34108550 -0.15819980 0.03588090 0.00000000 0.00000000 0.00000000 0. 12.5199820 0.18736340 -0.00121120 -0.00329860 0.00000000 0.00000000 0.00000000 0. 6.35732500 0.03749420 0.30604480 -0.08369660 0.00000000 0.00000000 0.00000000 0. 3.16805200 0.00214490 0.47038000 -0.13434690 0.00000000 0.00000000 0.00000000 0. 1.55348100 0.00071390 0.29722550 -0.10193340 0.00000000 0.00000000 0.00000000 0. 0.710325000 -0.00004760 0.05251200 0.10424450 1.00000000 0.00000000 0.00000000 0. 0.320955000 0.00004530 -0.00012920 0.41358170 0.00000000 1.00000000 0.00000000 0. 0.139357000 -0.00002160 0.00089940 0.47578180 0.00000000 0.00000000 1.00000000 0. 0.058410000 0.00000530 -0.00021810 0.17119820 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 13 5 0 1424.45060 0.00008690 0.00000000 0.00000000 0.00000000 0.00000000 431.066760 0.00071760 0.00000000 0.00000000 0.00000000 0.00000000 168.128640 0.00406290 0.00000000 0.00000000 0.00000000 0.00000000 74.8667240 0.01659520 0.00000000 0.00000000 0.00000000 0.00000000 35.9458550 0.05064190 0.00000000 0.00000000 0.00000000 0.00000000 18.0984740 0.12063660 0.00000000 0.00000000 0.00000000 0.00000000 9.40578000 0.21570210 0.00000000 0.00000000 0.00000000 0.00000000 4.92390400 0.28754960 0.00000000 0.00000000 0.00000000 0.00000000 2.55649300 0.29457130 0.00000000 0.00000000 0.00000000 0.00000000 1.30423300 0.21682660 1.00000000 0.00000000 0.00000000 0.00000000 0.637118000 0.09425140 0.00000000 1.00000000 0.00000000 0.00000000 0.275795000 0.01499910 0.00000000 0.00000000 1.00000000 0.00000000 0.115300000 0.00018550 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.196000000 1.00000000 0.00000000 0.00000000 0.385900000 0.00000000 1.00000000 0.00000000 0.759900000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.370000000 1.00000000 0.00000000 0.809200000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.677300000 1.00000000 a 34 $ SELENIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 26 8 0 154432250. 0.00002380 -0.00000760 0.00000300 -0.00000090 0.00000000 0.00000000 0. 0.00000000 23129212.0 0.00006420 -0.00002060 0.00000820 -0.00000240 0.00000000 0.00000000 0. 0.00000000 5261792.90 0.00016080 -0.00005170 0.00002040 -0.00000600 0.00000000 0.00000000 0. 0.00000000 1488816.70 0.00035990 -0.00011580 0.00004570 -0.00001340 0.00000000 0.00000000 0. 0.00000000 484656.560 0.00077000 -0.00024810 0.00009800 -0.00002880 0.00000000 0.00000000 0. 0.00000000 174270.630 0.00159710 -0.00051560 0.00020370 -0.00005980 0.00000000 0.00000000 0. 0.00000000 67529.0900 0.00329150 -0.00106650 0.00042150 -0.00012370 0.00000000 0.00000000 0. 0.00000000 27750.8370 0.00682160 -0.00222140 0.00087850 -0.00025780 0.00000000 0.00000000 0. 0.00000000 11964.2160 0.01434660 -0.00471750 0.00186840 -0.00054870 0.00000000 0.00000000 0. 0.00000000 5370.71480 0.03046960 -0.01017100 0.00403480 -0.00118460 0.00000000 0.00000000 0. 0.00000000 2497.31940 0.06381230 -0.02194680 0.00874380 -0.00257040 0.00000000 0.00000000 0. 0.00000000 1198.76790 0.12566890 -0.04555140 0.01826340 -0.00536970 0.00000000 0.00000000 0. 0.00000000 592.580260 0.21681500 -0.08713070 0.03544660 -0.01045460 0.00000000 0.00000000 0. 0.00000000 300.977080 0.29488430 -0.14203000 0.05920580 -0.01750190 0.00000000 0.00000000 0. 0.00000000 156.460240 0.26622150 -0.17138800 0.07480210 -0.02231560 0.00000000 0.00000000 0. 0.00000000 82.4760860 0.12216010 -0.07038090 0.03192440 -0.00951150 0.00000000 0.00000000 0. 0.00000000 42.2708870 0.01728290 0.24720410 -0.13794620 0.04247370 0.00000000 0.00000000 0. 0.00000000 22.6302200 0.00008820 0.51855160 -0.39183760 0.12764670 0.00000000 0.00000000 0. 0.00000000 12.1223740 0.00030380 0.34477920 -0.34620000 0.11602960 0.00000000 0.00000000 0. 0.00000000 6.24917000 -0.00015800 0.06528070 0.19117020 -0.07565690 0.00000000 0.00000000 0. 0.00000000 3.24267800 0.00002760 0.00224320 0.64896130 -0.30070760 0.00000000 0.00000000 0. 0.00000000 1.66636200 -0.00003630 0.00140710 0.42311690 -0.36244620 0.00000000 0.00000000 0. 0.00000000 0.787264000 0.00001830 -0.00029720 0.05185560 0.01784110 1.00000000 0.00000000 0. 0.00000000 0.402972000 -0.00001010 0.00013820 -0.00155450 0.53759780 0.00000000 1.00000000 0. 0.00000000 0.187096000 0.00000450 -0.00006790 0.00099480 0.54408120 0.00000000 0.00000000 1.00000000 0.00000000 0.084706000 -0.00000100 0.00000940 -0.00003790 0.13105790 0.00000000 0.00000000 0. 1.00000000 $ P-TYPE FUNCTIONS 17 7 0 36511.3370 0.00015410 -0.00006130 0.00001480 0.00000000 0.00000000 0.00000000 0. 8640.55100 0.00058460 -0.00023300 0.00005620 0.00000000 0.00000000 0.00000000 0. 2805.69110 0.00240650 -0.00096260 0.00023260 0.00000000 0.00000000 0.00000000 0. 1073.49610 0.00888450 -0.00357390 0.00086280 0.00000000 0.00000000 0.00000000 0. 455.774750 0.02950690 -0.01202760 0.00291320 0.00000000 0.00000000 0.00000000 0. 208.094320 0.08312700 -0.03471490 0.00841770 0.00000000 0.00000000 0.00000000 0. 100.231110 0.18783160 -0.08163070 0.01993650 0.00000000 0.00000000 0.00000000 0. 50.0735220 0.31485560 -0.14387720 0.03527490 0.00000000 0.00000000 0.00000000 0. 25.7002620 0.34062310 -0.15992160 0.03958270 0.00000000 0.00000000 0.00000000 0. 13.3467920 0.18528260 0.00277230 -0.00542780 0.00000000 0.00000000 0.00000000 0. 6.78705100 0.03663030 0.31476820 -0.09352150 0.00000000 0.00000000 0.00000000 0. 3.39165400 0.00207690 0.47586720 -0.15328370 0.00000000 0.00000000 0.00000000 0. 1.67032700 0.00065320 0.28643740 -0.10159100 0.00000000 0.00000000 0.00000000 0. 0.752599000 -0.00005690 0.04497830 0.15704050 1.00000000 0.00000000 0.00000000 0. 0.346813000 0.00003800 -0.00062800 0.43635290 0.00000000 1.00000000 0.00000000 0. 0.151855000 -0.00002320 0.00121580 0.43735860 0.00000000 0.00000000 1.00000000 0. 0.063856000 0.00000400 -0.00014230 0.14719260 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 13 5 0 1635.06630 0.00007960 0.00000000 0.00000000 0.00000000 0.00000000 494.672660 0.00064970 0.00000000 0.00000000 0.00000000 0.00000000 192.843880 0.00369410 0.00000000 0.00000000 0.00000000 0.00000000 85.7821950 0.01535560 0.00000000 0.00000000 0.00000000 0.00000000 41.1499660 0.04793920 0.00000000 0.00000000 0.00000000 0.00000000 20.6781700 0.11706410 0.00000000 0.00000000 0.00000000 0.00000000 10.7263860 0.21483330 0.00000000 0.00000000 0.00000000 0.00000000 5.61245400 0.29169190 0.00000000 0.00000000 0.00000000 0.00000000 2.92037600 0.29983620 0.00000000 0.00000000 0.00000000 0.00000000 1.49818400 0.21495440 1.00000000 0.00000000 0.00000000 0.00000000 0.735999000 0.08748830 0.00000000 1.00000000 0.00000000 0.00000000 0.316004000 0.01238600 0.00000000 0.00000000 1.00000000 0.00000000 0.133100000 0.00015210 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.210000000 1.00000000 0.00000000 0.00000000 0.421100000 0.00000000 1.00000000 0.00000000 0.844200000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.385000000 1.00000000 0.00000000 0.865900000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.723500000 1.00000000 a 35 $ BROMINE (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 26 8 0 165735150. 0.00002470 -0.00000800 0.00000320 -0.00000100 0.00000000 0.00000000 0. 0.00000000 24774379.0 0.00006680 -0.00002160 0.00000860 -0.00000260 0.00000000 0.00000000 0. 0.00000000 5628202.00 0.00016700 -0.00005390 0.00002150 -0.00000660 0.00000000 0.00000000 0. 0.00000000 1591899.70 0.00037270 -0.00012040 0.00004800 -0.00001480 0.00000000 0.00000000 0. 0.00000000 518263.800 0.00079440 -0.00025710 0.00010260 -0.00003150 0.00000000 0.00000000 0. 0.00000000 186490.920 0.00163960 -0.00053170 0.00021220 -0.00006520 0.00000000 0.00000000 0. 0.00000000 72332.4930 0.00335990 -0.00109370 0.00043660 -0.00013420 0.00000000 0.00000000 0. 0.00000000 29761.1350 0.00691110 -0.00226130 0.00090320 -0.00027770 0.00000000 0.00000000 0. 0.00000000 12851.7120 0.01440690 -0.00476010 0.00190410 -0.00058570 0.00000000 0.00000000 0. 0.00000000 5780.94300 0.03030650 -0.01016520 0.00407320 -0.00125260 0.00000000 0.00000000 0. 0.00000000 2695.00980 0.06291960 -0.02173720 0.00874710 -0.00269340 0.00000000 0.00000000 0. 0.00000000 1297.66040 0.12318210 -0.04480520 0.01814460 -0.00558780 0.00000000 0.00000000 0. 0.00000000 643.634930 0.21237780 -0.08542630 0.03509050 -0.01084210 0.00000000 0.00000000 0. 0.00000000 327.951940 0.29126350 -0.13968810 0.05877310 -0.01819820 0.00000000 0.00000000 0. 0.00000000 170.922620 0.26904650 -0.17143220 0.07544180 -0.02358170 0.00000000 0.00000000 0. 0.00000000 90.2501410 0.12905850 -0.07861450 0.03608390 -0.01127140 0.00000000 0.00000000 0. 0.00000000 46.2924670 0.01965370 0.23065220 -0.12961160 0.04180350 0.00000000 0.00000000 0. 0.00000000 24.8486610 -0.00001290 0.51391430 -0.38721310 0.13231980 0.00000000 0.00000000 0. 0.00000000 13.3471370 0.00041210 0.35910100 -0.36365780 0.12812880 0.00000000 0.00000000 0. 0.00000000 6.94825800 -0.00021600 0.07331460 0.16027330 -0.06652270 0.00000000 0.00000000 0. 0.00000000 3.62507500 0.00006010 0.00299980 0.64776220 -0.31604670 0.00000000 0.00000000 0. 0.00000000 1.88215300 -0.00005540 0.00136220 0.44399310 -0.39379590 0.00000000 0.00000000 0. 0.00000000 0.910822000 0.00002620 -0.00024530 0.05972000 0.02068250 1.00000000 0.00000000 0. 0.00000000 0.463957000 -0.00001180 0.00008150 -0.00088710 0.55672170 0.00000000 1.00000000 0. 0.00000000 0.216933000 0.00000470 -0.00005540 0.00111480 0.54154600 0.00000000 0.00000000 1.00000000 0.00000000 0.098406000 -0.00000090 0.00000640 -0.00001560 0.12558180 0.00000000 0.00000000 0. 1.00000000 $ P-TYPE FUNCTIONS 17 7 0 39391.5300 0.00015910 -0.00006420 0.00001660 0.00000000 0.00000000 0.00000000 0. 9325.22250 0.00059110 -0.00023890 0.00006170 0.00000000 0.00000000 0.00000000 0. 3028.99430 0.00240060 -0.00097360 0.00025190 0.00000000 0.00000000 0.00000000 0. 1159.51450 0.00877040 -0.00357730 0.00092450 0.00000000 0.00000000 0.00000000 0. 492.681310 0.02898850 -0.01197930 0.00310830 0.00000000 0.00000000 0.00000000 0. 225.174510 0.08156840 -0.03453280 0.00896450 0.00000000 0.00000000 0.00000000 0. 108.593260 0.18482480 -0.08141450 0.02131110 0.00000000 0.00000000 0.00000000 0. 54.3360790 0.31186120 -0.14448860 0.03793470 0.00000000 0.00000000 0.00000000 0. 27.9366500 0.34153620 -0.16279630 0.04326810 0.00000000 0.00000000 0.00000000 0. 14.5396260 0.18988640 -0.00303220 -0.00453020 0.00000000 0.00000000 0.00000000 0. 7.42130700 0.03892350 0.31118300 -0.09965630 0.00000000 0.00000000 0.00000000 0. 3.73038900 0.00219230 0.47945260 -0.16895100 0.00000000 0.00000000 0.00000000 0. 1.85412700 0.00066570 0.28740480 -0.10669280 0.00000000 0.00000000 0.00000000 0. 0.845337000 -0.00007660 0.04496510 0.18289040 1.00000000 0.00000000 0.00000000 0. 0.392152000 0.00003840 -0.00017870 0.44868510 0.00000000 1.00000000 0.00000000 0. 0.172767000 -0.00002900 0.00142820 0.41886620 0.00000000 0.00000000 1.00000000 0. 0.072908000 0.00000340 -0.00004280 0.13446200 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 13 5 0 1850.63540 0.00007470 0.00000000 0.00000000 0.00000000 0.00000000 557.071250 0.00060890 0.00000000 0.00000000 0.00000000 0.00000000 216.486870 0.00348120 0.00000000 0.00000000 0.00000000 0.00000000 96.1388500 0.01463540 0.00000000 0.00000000 0.00000000 0.00000000 46.1263800 0.04628010 0.00000000 0.00000000 0.00000000 0.00000000 23.2011640 0.11450470 0.00000000 0.00000000 0.00000000 0.00000000 12.0559260 0.21350650 0.00000000 0.00000000 0.00000000 0.00000000 6.32554500 0.29405950 0.00000000 0.00000000 0.00000000 0.00000000 3.30492200 0.30378800 0.00000000 0.00000000 0.00000000 0.00000000 1.70425300 0.21345030 1.00000000 0.00000000 0.00000000 0.00000000 0.839940000 0.08220590 0.00000000 1.00000000 0.00000000 0.00000000 0.356953000 0.01059540 0.00000000 0.00000000 1.00000000 0.00000000 0.152000000 0.00011960 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.255000000 1.00000000 0.00000000 0.00000000 0.495500000 0.00000000 1.00000000 0.00000000 0.962700000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.439000000 1.00000000 0.00000000 0.976800000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.819300000 1.00000000 a 36 $ KRYPTON (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 26 8 0 182822090. 0.00002520 -0.00000820 0.00000330 -0.00000100 0.00000000 0.00000000 0. 0.00000000 27356156.0 0.00006770 -0.00002200 0.00000880 -0.00000280 0.00000000 0.00000000 0. 0.00000000 6221170.40 0.00016870 -0.00005470 0.00002200 -0.00000700 0.00000000 0.00000000 0. 0.00000000 1760277.90 0.00037540 -0.00012190 0.00004910 -0.00001570 0.00000000 0.00000000 0. 0.00000000 573193.820 0.00079750 -0.00025920 0.00010440 -0.00003330 0.00000000 0.00000000 0. 0.00000000 206258.450 0.00163800 -0.00053350 0.00021490 -0.00006860 0.00000000 0.00000000 0. 0.00000000 80026.6690 0.00333400 -0.00109000 0.00043930 -0.00014030 0.00000000 0.00000000 0. 0.00000000 32939.0840 0.00680650 -0.00223680 0.00090200 -0.00028800 0.00000000 0.00000000 0. 0.00000000 14222.6330 0.01408080 -0.00467220 0.00188670 -0.00060290 0.00000000 0.00000000 0. 0.00000000 6393.07070 0.02942810 -0.00990940 0.00400890 -0.00128040 0.00000000 0.00000000 0. 0.00000000 2976.45380 0.06089640 -0.02110470 0.00857250 -0.00274230 0.00000000 0.00000000 0. 0.00000000 1430.52540 0.11945530 -0.04351410 0.01778770 -0.00568910 0.00000000 0.00000000 0. 0.00000000 707.926210 0.20761250 -0.08336260 0.03454630 -0.01108960 0.00000000 0.00000000 0. 0.00000000 359.848470 0.28903180 -0.13764110 0.05840880 -0.01878040 0.00000000 0.00000000 0. 0.00000000 187.149650 0.27377040 -0.17231620 0.07639320 -0.02481790 0.00000000 0.00000000 0. 0.00000000 98.6345230 0.13673090 -0.08703480 0.04038730 -0.01309400 0.00000000 0.00000000 0. 0.00000000 50.5478690 0.02212380 0.21539290 -0.12193980 0.04081000 0.00000000 0.00000000 0. 0.00000000 27.1670040 -0.00005680 0.50958500 -0.38327060 0.13630890 0.00000000 0.00000000 0. 0.00000000 14.6150980 0.00047850 0.37202020 -0.37929690 0.13909340 0.00000000 0.00000000 0. 0.00000000 7.65135200 -0.00024150 0.08086130 0.13648920 -0.05851660 0.00000000 0.00000000 0. 0.00000000 3.99726300 0.00006890 0.00356320 0.65190090 -0.33425730 0.00000000 0.00000000 0. 0.00000000 2.08585300 -0.00006040 0.00136380 0.45730650 -0.42049580 0.00000000 0.00000000 0. 0.00000000 1.01479700 0.00002980 -0.00025450 0.06314310 0.03716330 1.00000000 0.00000000 0. 0.00000000 0.519788000 -0.00001480 0.00006450 -0.00065460 0.57469480 0.00000000 1.00000000 0. 0.00000000 0.245103000 0.00000700 -0.00005640 0.00128200 0.53217940 0.00000000 0.00000000 1.00000000 0.00000000 0.111896000 -0.00000160 0.00000520 -0.00000980 0.11752460 0.00000000 0.00000000 0. 1.00000000 $ P-TYPE FUNCTIONS 17 7 0 42993.0560 0.00016180 -0.00006620 0.00001800 0.00000000 0.00000000 0.00000000 0. 10173.7230 0.00058850 -0.00024110 0.00006540 0.00000000 0.00000000 0.00000000 0. 3303.10570 0.00235740 -0.00096900 0.00026340 0.00000000 0.00000000 0.00000000 0. 1263.54000 0.00853700 -0.00352970 0.00095810 0.00000000 0.00000000 0.00000000 0. 536.365460 0.02817750 -0.01179980 0.00321690 0.00000000 0.00000000 0.00000000 0. 244.876170 0.07953060 -0.03411580 0.00930320 0.00000000 0.00000000 0.00000000 0. 117.991170 0.18143240 -0.08095820 0.02227450 0.00000000 0.00000000 0.00000000 0. 59.0212480 0.30900190 -0.14507670 0.04003130 0.00000000 0.00000000 0.00000000 0. 30.3560670 0.34303490 -0.16598580 0.04643380 0.00000000 0.00000000 0.00000000 0. 15.8199770 0.19490460 -0.00939090 -0.00314520 0.00000000 0.00000000 0.00000000 0. 8.10458000 0.04139510 0.30696690 -0.10419770 0.00000000 0.00000000 0.00000000 0. 4.09796400 0.00234130 0.48273200 -0.18196770 0.00000000 0.00000000 0.00000000 0. 2.05606100 0.00067340 0.28936080 -0.11155030 0.00000000 0.00000000 0.00000000 0. 0.952145000 -0.00008740 0.04559380 0.20014090 1.00000000 0.00000000 0.00000000 0. 0.444774000 0.00004970 -0.00041240 0.45756320 0.00000000 1.00000000 0.00000000 0. 0.197496000 -0.00002320 0.00088730 0.40672450 0.00000000 0.00000000 1.00000000 0. 0.083823000 0.00000620 -0.00017700 0.12521240 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 13 5 0 2067.43600 0.00007100 0.00000000 0.00000000 0.00000000 0.00000000 625.693710 0.00056490 0.00000000 0.00000000 0.00000000 0.00000000 243.946790 0.00321480 0.00000000 0.00000000 0.00000000 0.00000000 108.423730 0.01366060 0.00000000 0.00000000 0.00000000 0.00000000 52.0052160 0.04402300 0.00000000 0.00000000 0.00000000 0.00000000 26.1154050 0.11125170 0.00000000 0.00000000 0.00000000 0.00000000 13.5467480 0.21205540 0.00000000 0.00000000 0.00000000 0.00000000 7.10581000 0.29663480 0.00000000 0.00000000 0.00000000 0.00000000 3.72155400 0.30760050 0.00000000 0.00000000 0.00000000 0.00000000 1.92912000 0.21238460 1.00000000 0.00000000 0.00000000 0.00000000 0.955826000 0.07870960 0.00000000 1.00000000 0.00000000 0.00000000 0.405197000 0.00964750 0.00000000 0.00000000 1.00000000 0.00000000 0.174100000 0.00011550 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.315000000 1.00000000 0.00000000 0.00000000 0.587000000 0.00000000 1.00000000 0.00000000 1.09400000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.501000000 1.00000000 0.00000000 1.10400000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.930300000 1.00000000 ergo-3.8/basis/ECP0000644000175000017500000014553013427502153010706 00000000000000************************************************************************ * * * Effective Core Potentials * * Valence basis set corresponding to pseudo basis * * * ************************************************************************ A 13 $ O-ALUMINIUM(+3) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.78633700 -0.04641100 0.00000000 1.14363500 0.27054300 0.00000000 0.17002700 -0.62523400 0.00000000 0.06732400 0.00000000 0.50841900 $ P TYPE FUNCTIONS 4 2 0 0.98379400 0.05203600 0.00000000 0.35824500 -0.15509400 0.00000000 0.13815800 -0.53258400 0.00000000 0.04497500 0.00000000 -0.46398900 A 51 $ O-ANTIMONY(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.22079900 0.25671300 0.00000000 1.26783800 -0.66901100 0.00000000 0.26095600 0.64646000 0.00000000 0.10006600 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 2.14934900 0.10891500 0.00000000 1.43421200 -0.25139700 0.00000000 0.24263100 0.57394700 0.00000000 0.02780533 0.00000000 1.00000000 A 33 $ O-ARSENIC(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 3.43147400 0.14816600 0.00000000 1.89686600 -0.44989000 0.00000000 0.29444900 0.69568300 0.00000000 0.11189600 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.29644700 -0.36995400 0.00000000 0.94997100 0.37321400 0.00000000 0.25442100 0.60030400 0.00000000 0.08759300 0.00000000 1.00000000 A 56 $ O-BARIUM(+10) ECP-MWB-5s5p $ S TYPE FUNCTIONS 6 5 0 2.39619000 -5.92889500 0.00000000 0.00000000 0.00000000 0.00000000 2.24330500 6.64693400 0.00000000 0.00000000 0.00000000 0.00000000 0.71740200 0.00000000 -0.55143700 0.00000000 0.00000000 0.00000000 0.27844600 0.00000000 0.00000000 -0.56880300 0.00000000 0.00000000 0.04318800 0.00000000 0.00000000 0.00000000 0.68160800 0.00000000 0.01979800 0.00000000 0.00000000 0.00000000 0.00000000 0.01516600 $ P TYPE FUNCTIONS 6 5 0 2.92674200 0.76335900 0.00000000 0.00000000 0.00000000 0.00000000 2.52071800 -1.02201400 0.00000000 0.00000000 0.00000000 0.00000000 0.52409500 0.00000000 0.64983600 0.00000000 0.00000000 0.00000000 0.20342800 0.00000000 0.00000000 0.52844600 0.00000000 0.00000000 0.04799600 0.00000000 0.00000000 0.00000000 0.60972900 0.00000000 0.02009500 0.00000000 0.00000000 0.00000000 0.00000000 0.51559100 A 83 $ O-BISMUTH(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.42538800 0.07600800 0.00000000 0.98491400 -0.45740800 0.00000000 0.25251400 0.70218400 0.00000000 0.10061900 0.00000000 0.54384000 $ P TYPE FUNCTIONS 4 2 0 1.51728300 0.34668200 0.00000000 1.25330700 -0.51331300 0.00000000 0.19794900 0.64845700 0.00000000 0.06943300 0.00000000 0.49650500 A 5 $ O-BORON(+3) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.69056000 -0.27220800 0.00000000 0.98366600 0.20112800 0.00000000 0.25697900 0.57776300 0.00000000 0.09503800 0.00000000 0.46051000 $ P TYPE FUNCTIONS 4 2 0 5.39991300 0.03494100 0.00000000 1.27121700 0.18683400 0.00000000 0.36190900 0.46846300 0.00000000 0.10766100 0.00000000 0.51606900 A 35 $ O-BROMINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 4.47317982 0.14909101 0.00000000 2.29983902 -0.50232202 0.00000000 0.41171700 0.72714400 0.00000000 0.15933400 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.99108410 -0.16588199 0.00000000 0.97475100 0.20432699 0.00000000 0.35202098 0.60156298 0.00000000 0.11665303 0.00000000 1.00000000 A 48 $ O-CADMIUM(+20) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 9.72701100 -1.78642590 0.00000000 0.00000000 0.00000000 0.00000000 7.83752300 2.57789480 0.00000000 0.00000000 0.00000000 0.00000000 5.08919400 0.16011710 0.00000000 0.00000000 0.00000000 0.00000000 1.55332600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.71407900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15078400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05746700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 4.74271600 -6.23119940 0.00000000 0.00000000 0.00000000 0.00000000 3.93665500 6.57419200 0.00000000 0.00000000 0.00000000 0.00000000 1.38039100 0.16011710 0.74972650 0.00000000 0.00000000 0.00000000 0.66848500 0.00000000 0.28110820 0.00000000 0.00000000 0.00000000 0.36342300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10625300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03664400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 8.46934100 -0.01636060 0.00000000 3.02423100 0.28647280 0.00000000 1.31636700 0.48685180 0.74972650 0.55639300 0.37941110 0.28110820 0.22385600 0.00000000 1.00000000 A 20 $ O-CALCIUM(+10) ECP-MWB-5s5p3d $ S TYPE FUNCTIONS 6 5 0 12.30752100 0.05874000 0.00000000 0.00000000 0.00000000 0.00000000 4.39315100 -0.40134400 0.00000000 0.00000000 0.00000000 0.00000000 0.93797500 0.00000000 0.59287500 0.00000000 0.00000000 0.00000000 0.42168800 0.00000000 0.00000000 -0.22361600 0.00000000 0.00000000 0.05801700 0.00000000 0.00000000 0.00000000 0.77588600 0.00000000 0.02322200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 5 0 5.97428600 -0.08230200 0.00000000 0.00000000 0.00000000 0.00000000 1.56740600 0.34651100 0.00000000 0.00000000 0.00000000 0.00000000 0.65624200 0.00000000 0.56014700 0.00000000 0.00000000 0.00000000 0.25849800 0.00000000 0.00000000 0.22877300 0.00000000 0.00000000 0.08100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 3 0 7.23170000 0.05036000 0.00000000 0.00000000 1.96486900 0.17334300 0.00000000 0.00000000 0.62030300 0.30197800 0.56014700 0.00000000 0.18126000 0.00000000 0.43805500 0.22877300 0.04910700 0.00000000 0.00000000 0.46472000 A 6 $ O-CARBON(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.26310100 0.49654800 0.00000000 1.77318600 -0.42239100 0.00000000 0.40861900 -0.59935600 0.00000000 0.13917500 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 8.38302500 -0.03854400 0.00000000 1.99313200 -0.20318500 0.00000000 0.55954300 -0.49817600 0.00000000 0.15612600 0.00000000 0.48114300 A 55 $ O-CESIUM(+9) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 2.68701300 0.63613200 0.00000000 0.00000000 0.00000000 1.92071100 -1.15558600 0.00000000 0.00000000 0.00000000 0.46280100 0.64974300 0.00000000 0.00000000 0.00000000 0.20583100 0.00000000 -0.31845300 0.00000000 0.00000000 0.02502100 0.00000000 0.00000000 0.56564700 0.00000000 0.00984900 0.00000000 0.00000000 0.00000000 0.55531300 $ P TYPE FUNCTIONS 6 4 0 3.15263000 0.17280300 0.00000000 0.00000000 0.00000000 2.11148500 -0.38591600 0.00000000 0.00000000 0.00000000 0.44336300 0.63523900 0.00000000 0.00000000 0.00000000 0.16386000 0.00000000 0.52336000 0.00000000 0.00000000 0.02900000 0.00000000 0.00000000 1.00000000 0.00000000 0.01200000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.35300000 1.00000000 A 17 $ O-CHLORINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 13.32240500 -0.02134900 0.00000000 2.33363000 0.29398500 0.00000000 0.52646300 -0.65342800 0.00000000 0.19094900 0.00000000 -0.53519300 $ P TYPE FUNCTIONS 4 2 0 2.75093600 -0.07105900 0.00000000 1.13597400 0.22167100 0.00000000 0.42523500 0.55745600 0.00000000 0.14244900 0.00000000 0.39080700 A 24 $ O-CHROMIUM(+14) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 14.05345000 0.88562400 0.00000000 0.00000000 0.00000000 0.00000000 11.73521800 -1.03013200 0.00000000 0.00000000 0.00000000 0.00000000 5.90491500 -0.82672900 0.00000000 0.00000000 0.00000000 0.00000000 1.63466500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.66293100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09780000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03770500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 51.31766400 0.02967200 0.00000000 0.00000000 0.00000000 0.00000000 9.32149800 -1.01276000 0.00000000 0.00000000 0.00000000 0.00000000 3.74112100 -0.82672900 0.25774600 0.00000000 0.00000000 0.00000000 1.51021400 0.00000000 0.78591700 0.00000000 0.00000000 0.00000000 0.53795600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09340800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02664500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 26.78143900 0.03497000 0.00000000 8.23164000 0.17219500 0.00000000 2.78164500 0.42703200 0.25774600 0.90367800 0.59293900 0.78591700 0.24925800 0.00000000 1.00000000 A 27 $ O-COBALT(+17) ECP-MDF-5s4p2d $ S TYPE FUNCTIONS 7 5 0 20.90800100 0.39805300 0.00000000 0.00000000 0.00000000 0.00000000 13.90623400 -0.64905200 0.00000000 0.00000000 0.00000000 0.00000000 7.32854300 -0.72345300 0.00000000 0.00000000 0.00000000 0.00000000 2.13632400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.85282200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10669200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03934600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 67.03444300 0.02937000 0.00000000 0.00000000 0.00000000 13.26233400 -1.01362600 0.00000000 0.00000000 0.00000000 5.96065000 -0.72345300 0.20386500 0.00000000 0.00000000 2.27194000 0.00000000 0.83364500 0.00000000 0.00000000 0.78891100 0.00000000 0.00000000 1.00000000 0.00000000 0.11835500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 36.84052000 0.03805600 0.00000000 11.17367500 0.18892500 0.00000000 3.79756400 0.44105100 0.20386500 1.23926200 0.56569700 0.83364500 0.33940000 0.00000000 1.00000000 A 29 $ O-COPPER(+19) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 27.69632000 0.23113200 0.00000000 0.00000000 0.00000000 0.00000000 13.50535000 -0.65681100 0.00000000 0.00000000 0.00000000 0.00000000 8.81535500 -0.54587500 0.00000000 0.00000000 0.00000000 0.00000000 2.38080500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.95261600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11266200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04048600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 93.50432700 0.02282900 0.00000000 0.00000000 0.00000000 0.00000000 16.28546400 -1.00951300 0.00000000 0.00000000 0.00000000 0.00000000 5.99423600 -0.54587500 0.24645000 0.00000000 0.00000000 0.00000000 2.53687500 0.00000000 0.79202400 0.00000000 0.00000000 0.00000000 0.89793400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13172900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03087800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 41.22500600 0.04469400 0.00000000 12.34325000 0.21210600 0.00000000 4.20192000 0.45342300 0.24645000 1.37982500 0.53346500 0.79202400 0.38345300 0.00000000 1.00000000 A 9 $ O-FLUORINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 7.17643900 -0.23988300 0.00000000 3.81548400 0.15202600 0.00000000 1.02788200 0.61370900 0.00000000 0.33612800 0.00000000 0.44408100 $ P TYPE FUNCTIONS 4 2 0 22.09520700 0.05226600 0.00000000 4.96809300 0.23451700 0.00000000 1.36211400 0.50226500 0.00000000 0.35332100 0.00000000 0.46140900 A 31 $ O-GALLIUM(+3) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.28780800 0.13111900 0.00000000 1.27332200 -0.40290400 0.00000000 0.20316800 0.63141700 0.00000000 0.07426200 0.00000000 0.53481900 $ P TYPE FUNCTIONS 4 2 0 0.93901900 0.16364700 0.00000000 0.59020500 -0.18687000 0.00000000 0.15876100 -0.52722300 0.00000000 0.02339300 0.00000000 1.00000000 A 32 $ O-GERMANIUM(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 3.24729100 0.21078900 0.00000000 1.92920500 -0.49507400 0.00000000 0.23356500 0.70199400 0.00000000 0.08780700 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.29018200 0.17841500 0.00000000 0.68428900 -0.19291200 0.00000000 0.20033900 -0.57755500 0.00000000 0.06672700 0.00000000 1.00000000 A 79 $ O-GOLD(+19) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 20.11529900 -0.15976140 0.00000000 0.00000000 0.00000000 0.00000000 12.19347700 0.78935590 0.00000000 0.00000000 0.00000000 0.00000000 6.03962600 -1.57140570 0.00000000 0.00000000 0.00000000 0.00000000 1.37372100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.65001000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14581600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05148400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 8.60966500 2.09822310 0.00000000 0.00000000 0.00000000 0.00000000 7.33532600 -3.04586700 0.00000000 0.00000000 0.00000000 0.00000000 1.91297000 -1.57140570 0.37914520 0.00000000 0.00000000 0.00000000 1.05769500 0.00000000 0.64564280 0.00000000 0.00000000 0.00000000 0.44306000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09011400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02681100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 4.14394900 -0.40584580 0.00000000 3.56825700 0.42750700 0.00000000 1.34432400 0.47554050 0.37914520 0.55528900 0.56109720 0.64564280 0.18967500 0.00000000 1.00000000 A 72 $ O-HAFNIUM(+12) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 14.59248500 -0.79934440 0.00000000 0.00000000 0.00000000 0.00000000 11.54749100 1.52015480 0.00000000 0.00000000 0.00000000 0.00000000 4.91119400 -1.64536400 0.00000000 0.00000000 0.00000000 0.00000000 0.80851800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.35028500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10128200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03933600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 6.72653100 3.26625490 0.00000000 0.00000000 0.00000000 5.95997900 -4.20156280 0.00000000 0.00000000 0.00000000 1.30195800 -1.64536400 0.32434240 0.00000000 0.00000000 0.69313600 0.00000000 0.70101450 0.00000000 0.00000000 0.27975900 0.00000000 0.00000000 1.00000000 0.00000000 0.07769500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.72164100 -0.05916200 0.00000000 1.58412000 0.14951390 0.00000000 0.63351000 0.43731370 0.32434240 0.23056400 0.58875870 0.70101450 0.07495100 0.00000000 1.00000000 A 49 $ O-INDIUM(+3) ECP-MWB-DZP $ S TYPE FUNCTIONS 4 2 0 1.53256200 0.26177400 0.00000000 0.94426900 -0.62540600 0.00000000 0.17673300 0.65130400 0.00000000 0.06434300 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 0.64147400 0.21110300 0.00000000 0.34273900 -0.24302900 0.00000000 0.10954600 -0.56019100 0.00000000 0.03895800 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.16000000 1.00000000 A 53 $ O-IODINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.99612200 0.19818700 0.00000000 1.53004300 -0.61653600 0.00000000 0.30497900 0.73062700 0.00000000 0.12996900 0.00000000 0.51342800 $ P TYPE FUNCTIONS 4 2 0 1.03491900 -0.34015500 0.00000000 0.57383300 0.44188400 0.00000000 0.20306300 0.60434400 0.00000000 0.07909900 0.00000000 0.28894900 A 77 $ O-IRIDIUM(+17) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 15.29370900 -1.67503390 0.00000000 0.00000000 0.00000000 0.00000000 13.57368200 2.39346480 0.00000000 0.00000000 0.00000000 0.00000000 5.81627400 -1.65049790 0.00000000 0.00000000 0.00000000 0.00000000 1.19552100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.56577600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14052700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05082000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 8.66979600 0.86771420 0.00000000 0.00000000 0.00000000 6.24561400 -1.81448260 0.00000000 0.00000000 0.00000000 1.96638400 -1.65049790 0.27094540 0.00000000 0.00000000 1.02020600 0.00000000 0.75404430 0.00000000 0.00000000 0.40658000 0.00000000 0.00000000 1.00000000 0.00000000 0.09011600 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.69948500 -0.59731040 0.00000000 3.36174300 0.61122520 0.00000000 1.17452500 0.47329390 0.27094540 0.47017600 0.57553020 0.75404430 0.15767800 0.00000000 1.00000000 A 26 $ O-IRON(+16) ECP-MDF-5s4p2d $ S TYPE FUNCTIONS 7 5 0 20.51302800 0.23471400 0.00000000 0.00000000 0.00000000 0.00000000 9.77679200 -0.87752700 0.00000000 0.00000000 0.00000000 0.00000000 4.57359900 -0.34163600 0.00000000 0.00000000 0.00000000 0.00000000 1.94991000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.76648800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10079800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03751600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 63.12532600 0.02714700 0.00000000 0.00000000 0.00000000 11.65685500 -1.01187500 0.00000000 0.00000000 0.00000000 5.17866100 -0.34163600 0.21516800 0.00000000 0.00000000 2.03553200 0.00000000 0.82509500 0.00000000 0.00000000 0.70881800 0.00000000 0.00000000 1.00000000 0.00000000 0.11016800 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 33.66679000 0.03652900 0.00000000 10.23569500 0.18282500 0.00000000 3.46648800 0.43706900 0.21516800 1.12729600 0.57517800 0.82509500 0.30824700 0.00000000 1.00000000 A 36 $ O-KRYPTON(+8) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 35.40296100 0.02049500 0.00000000 0.00000000 0.00000000 15.66508900 -0.09918800 0.00000000 0.00000000 0.00000000 6.24771100 1.07205100 0.00000000 0.00000000 0.00000000 2.39424600 0.00000000 1.00000000 0.00000000 0.00000000 0.45348900 0.00000000 0.00000000 1.00000000 0.00000000 0.17215800 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 23.02908500 0.00562500 0.00000000 0.00000000 0.00000000 9.50309200 -0.07505100 0.00000000 0.00000000 0.00000000 2.84246100 1.04568900 0.00000000 0.00000000 0.00000000 0.68929300 0.00000000 1.00000000 0.00000000 0.00000000 0.28513600 0.00000000 0.00000000 1.00000000 0.00000000 0.10878200 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.48780000 1.00000000 A 82 $ O-LEAD(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.30517500 1.01040200 0.00000000 1.13528200 -1.40235500 0.00000000 0.20277100 0.79337200 0.00000000 0.08179600 0.00000000 0.44489800 $ P TYPE FUNCTIONS 4 2 0 1.44168400 0.14562600 0.00000000 0.97714300 -0.31986300 0.00000000 0.19450500 0.55369000 0.00000000 0.06271000 0.00000000 0.60104600 A 3 $ O-LITHIUM(+1) ECP-SDF-DZ $ S TYPE FUNCTIONS 4 2 0 3.04732704 0.00655500 0.00000000 0.60357898 -0.14040101 0.00000000 0.06913799 0.62375599 0.00000000 0.02650200 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 0.83715802 0.04350700 0.00000000 0.17194098 0.22964901 0.00000000 0.05207900 0.56294900 0.00000000 0.01917200 0.00000000 1.00000000 A 12 $ O-MAGNESIUM(+2) ECP-SDF-2s1p $ S TYPE FUNCTIONS 3 2 0 1.61669000 0.14113800 0.00000000 1.11015700 -0.30259300 0.00000000 0.07033300 0.00000000 1.00000000 $ P TYPE FUNCTIONS 1 1 0 0.07642700 1.00000000 A 25 $ O-MANGANESE(+15) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 15.56400100 1.09978900 0.00000000 0.00000000 0.00000000 0.00000000 13.28692800 -1.30585100 0.00000000 0.00000000 0.00000000 0.00000000 6.13728100 -0.76802400 0.00000000 0.00000000 0.00000000 0.00000000 1.76598300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.71377400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09832800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03709700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 27.43206100 0.08385100 0.00000000 0.00000000 0.00000000 0.00000000 11.36687300 -1.06496500 0.00000000 0.00000000 0.00000000 0.00000000 4.45254000 -0.76802400 0.20265200 0.00000000 0.00000000 0.00000000 1.85345900 0.00000000 0.83175400 0.00000000 0.00000000 0.00000000 0.64518000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10304400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02829600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 29.51422300 0.03716200 0.00000000 8.96282400 0.18274500 0.00000000 3.02796700 0.43560700 0.20265200 0.98329200 0.57705300 0.83175400 0.27032500 0.00000000 1.00000000 A 80 $ O-MERCURY(+20) ECP-MWB-5p2d $ P TYPE FUNCTIONS 7 5 0 9.77299000 0.88553690 0.00000000 0.00000000 0.00000000 0.00000000 7.16909500 -1.83645640 0.00000000 0.00000000 0.00000000 0.00000000 1.86800900 0.00000000 0.49042670 0.00000000 0.00000000 0.00000000 0.97330100 0.00000000 0.54156300 0.00000000 0.00000000 0.00000000 0.42199700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12521300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04019000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 4.91144700 -0.14285670 0.00000000 3.04955000 0.19881720 0.00000000 1.34450100 0.48854010 0.49042670 0.57661800 0.51434470 0.54156300 0.21024500 0.00000000 1.00000000 A 42 $ O-MOLYBDENUM(+14) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 7.20338000 -0.82629730 0.00000000 0.00000000 0.00000000 0.00000000 5.05229500 1.46756160 0.00000000 0.00000000 0.00000000 0.00000000 2.91353300 0.31895490 0.00000000 0.00000000 0.00000000 0.00000000 1.02899300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.46953400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11001400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04611500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 3.15186600 -4.73814350 0.00000000 0.00000000 0.00000000 2.45348200 5.01904000 0.00000000 0.00000000 0.00000000 0.87877300 0.31895490 0.74936290 0.00000000 0.00000000 0.49079100 0.00000000 0.27056970 0.00000000 0.00000000 0.28471400 0.00000000 0.00000000 1.00000000 0.00000000 0.07118200 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 5.03477000 -0.02394300 0.00000000 1.80214900 0.21945760 0.00000000 0.80725000 0.46117140 0.74936290 0.33900500 0.46712100 0.27056970 0.12834200 0.00000000 1.00000000 A 28 $ O-NICKEL(+18) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 23.45799100 0.34542400 0.00000000 0.00000000 0.00000000 0.00000000 14.86939200 -0.59501200 0.00000000 0.00000000 0.00000000 0.00000000 8.05415400 -0.72484900 0.00000000 0.00000000 0.00000000 0.00000000 2.31982400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.92346200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10995500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04013400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 78.03878000 0.02700800 0.00000000 0.00000000 0.00000000 0.00000000 14.77444000 -1.01208100 0.00000000 0.00000000 0.00000000 0.00000000 6.15135200 -0.72484900 0.20219500 0.00000000 0.00000000 0.00000000 2.49642100 0.00000000 0.83392000 0.00000000 0.00000000 0.00000000 0.86670200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12649900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03178400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 40.78904800 0.03842500 0.00000000 12.34760100 0.19149800 0.00000000 4.20704900 0.44307500 0.20219500 1.37541300 0.56121600 0.83392000 0.09000000 0.00000000 1.00000000 A 41 $ O-NIOBIUM(+13) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 6.56630100 -0.85826540 0.00000000 0.00000000 0.00000000 0.00000000 4.58643800 1.30416720 0.00000000 0.00000000 0.00000000 0.00000000 3.75377000 0.50690430 0.00000000 0.00000000 0.00000000 0.00000000 0.88987100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.40713800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09427100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03987900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 3.07006300 -3.90443150 0.00000000 0.00000000 0.00000000 2.23796400 4.06880700 0.00000000 0.00000000 0.00000000 0.85225500 0.50690430 0.67139100 0.00000000 0.00000000 0.50443600 0.00000000 0.34743650 0.00000000 0.00000000 0.26680000 0.00000000 0.00000000 1.00000000 0.00000000 0.06873200 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 4.05356300 -0.02042010 0.00000000 1.65260000 0.20898540 0.00000000 0.70685900 0.47055150 0.67139100 0.28636700 0.47588600 0.34743650 0.10875700 0.00000000 1.00000000 A 7 $ O-NITROGEN(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 32.65683900 -0.01379400 0.00000000 4.58918900 0.12912900 0.00000000 0.70625100 -0.56809400 0.00000000 0.21639900 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 12.14697400 -0.04129600 0.00000000 2.88426500 -0.21400900 0.00000000 0.80856400 -0.50278300 0.00000000 0.22216300 0.00000000 1.00000000 A 76 $ O-OSMIUM(+16) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 15.28673600 -1.06641470 0.00000000 0.00000000 0.00000000 0.00000000 12.70063800 1.84307610 0.00000000 0.00000000 0.00000000 0.00000000 5.68729500 -1.70590020 0.00000000 0.00000000 0.00000000 0.00000000 1.11808700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.52073300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13637800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04959200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 7.93627900 1.41904520 0.00000000 0.00000000 0.00000000 6.30364100 -2.36244950 0.00000000 0.00000000 0.00000000 1.97032300 -1.70590020 0.20640200 0.00000000 0.00000000 1.02054700 0.00000000 0.81429590 0.00000000 0.00000000 0.40059300 0.00000000 0.00000000 1.00000000 0.00000000 0.08712700 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.58081500 -0.46708080 0.00000000 3.19616500 0.47948060 0.00000000 1.10582500 0.46491470 0.20640200 0.43603200 0.58935760 0.81429590 0.14433200 0.00000000 1.00000000 A 8 $ O-OXYGEN(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 47.10551900 -0.01440800 0.00000000 5.91134600 0.12956800 0.00000000 0.97648300 -0.56311800 0.00000000 0.29607000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 16.69221800 0.04485600 0.00000000 3.90070200 0.22613000 0.00000000 1.07825300 0.50018800 0.00000000 0.28418900 0.00000000 1.00000000 A 46 $ O-PALLADIUM(+18) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 8.47564000 -2.16424970 0.00000000 0.00000000 0.00000000 0.00000000 7.16571700 2.89282860 0.00000000 0.00000000 0.00000000 0.00000000 3.18211000 0.23395640 0.00000000 0.00000000 0.00000000 0.00000000 1.40635700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.62392100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12330300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04936000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 4.24609700 -5.25030250 0.00000000 0.00000000 0.00000000 3.39259400 5.55278500 0.00000000 0.00000000 0.00000000 1.21618500 0.23395640 0.75773150 0.00000000 0.00000000 0.63962400 0.00000000 0.26600460 0.00000000 0.00000000 0.37265700 0.00000000 0.00000000 1.00000000 0.00000000 0.07917500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 7.16961200 -0.01850040 0.00000000 2.56126300 0.27696900 0.00000000 1.10966900 0.48590350 0.75773150 0.46229600 0.39306510 0.26600460 0.18152500 0.00000000 1.00000000 A 15 $ O-PHOSPHORUS(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 6.72230800 -0.03245500 0.00000000 1.62406300 0.28505600 0.00000000 0.33192900 -0.64691400 0.00000000 0.12081900 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.28322100 -0.05596200 0.00000000 0.59972500 0.28636300 0.00000000 0.22775900 0.55225700 0.00000000 0.08442400 0.00000000 1.00000000 A 78 $ O-PLATINUM(+18) ECP-MWB-6s5p3d $ S TYPE FUNCTIONS 8 6 0 16.55956300 -0.88494470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.89244000 1.50112280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.85360800 -1.55290120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28732000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.60473200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.14278300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05096900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 7.92517500 4.95307570 0.00000000 0.00000000 0.00000000 0.00000000 7.34153800 -5.89821000 0.00000000 0.00000000 0.00000000 0.00000000 1.91251500 0.00000000 0.30474250 0.00000000 0.00000000 0.00000000 1.07154500 0.00000000 0.71648940 0.00000000 0.00000000 0.00000000 0.43791700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09362100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02780200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 6 3 0 3.93953100 -0.58264390 0.00000000 0.00000000 3.58777700 0.59225760 0.00000000 0.00000000 1.28623100 0.47369210 0.00000000 0.00000000 0.51981400 0.57652020 0.00000000 0.00000000 0.17471500 0.00000000 1.00000000 0.00000000 0.05000000 0.00000000 0.00000000 1.00000000 A 19 $ O-POTASSIUM(+9) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 8.31351000 0.10121500 0.00000000 0.00000000 0.00000000 3.79675700 -0.43179600 0.00000000 0.00000000 0.00000000 0.74093700 0.67493500 0.00000000 0.00000000 0.00000000 0.30178900 0.00000000 0.28630000 0.00000000 0.00000000 0.03501800 0.00000000 0.00000000 -0.72964300 0.00000000 0.01604900 0.00000000 0.00000000 0.00000000 -0.38022900 $ P TYPE FUNCTIONS 6 4 0 21.66442700 0.01170600 0.00000000 0.00000000 0.00000000 1.11396800 0.39741600 0.00000000 0.00000000 0.00000000 0.47133100 0.48715800 0.00000000 0.00000000 0.00000000 0.19155000 0.00000000 0.22240100 0.00000000 0.00000000 0.04800000 0.00000000 0.00000000 1.00000000 0.00000000 0.01700000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.79400000 1.00000000 A 75 $ O-RHENIUM(+15) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 14.78186200 -1.14103820 0.00000000 0.00000000 0.00000000 0.00000000 12.32407500 1.93714500 0.00000000 0.00000000 0.00000000 0.00000000 5.49747800 -1.72327450 0.00000000 0.00000000 0.00000000 0.00000000 1.02605200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.46900900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13118400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04785700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 7.40400500 2.36983600 0.00000000 0.00000000 0.00000000 0.00000000 6.35020600 -3.31055420 0.00000000 0.00000000 0.00000000 0.00000000 1.88859900 -1.72327450 0.18219610 0.00000000 0.00000000 0.00000000 0.98348500 0.00000000 0.83630770 0.00000000 0.00000000 0.00000000 0.38341000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07046000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02202800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.43448200 -0.36267070 0.00000000 2.98078100 0.37616960 0.00000000 1.01739400 0.45783320 0.18219610 0.39506000 0.59957020 0.83630770 0.13011100 0.00000000 1.00000000 A 45 $ O-RHODIUM(+17) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 7.91774400 -2.41557750 0.00000000 0.00000000 0.00000000 0.00000000 6.84120700 3.09873820 0.00000000 0.00000000 0.00000000 0.00000000 2.95984000 0.28212560 0.00000000 0.00000000 0.00000000 0.00000000 1.33434100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.59881000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12189400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04945200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 4.13607900 -3.34435450 0.00000000 0.00000000 0.00000000 2.94628100 3.70374400 0.00000000 0.00000000 0.00000000 1.12230400 0.28212560 0.74622580 0.00000000 0.00000000 0.66617700 0.00000000 0.26988330 0.00000000 0.00000000 0.36574300 0.00000000 0.00000000 1.00000000 0.00000000 0.07668600 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 7.03289200 -0.01616040 0.00000000 2.30981900 0.27639870 0.00000000 0.99822800 0.48500260 0.74622580 0.41705700 0.39301990 0.26988330 0.16444700 0.00000000 1.00000000 A 44 $ O-RUTHENIUM(+16) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 7.93657000 -1.11966560 0.00000000 0.00000000 0.00000000 0.00000000 5.98424500 1.44532930 0.00000000 0.00000000 0.00000000 0.00000000 4.88222000 0.62616530 0.00000000 0.00000000 0.00000000 0.00000000 1.14462400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.52301700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11757300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04805000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 3.75460900 -4.72265650 0.00000000 0.00000000 0.00000000 0.00000000 2.91657100 4.99090840 0.00000000 0.00000000 0.00000000 0.00000000 1.04867500 0.62616530 0.72854670 0.00000000 0.00000000 0.00000000 0.50732000 0.00000000 0.30390430 0.00000000 0.00000000 0.00000000 0.26739800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06974800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02292700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 6.00991300 -0.03271600 0.00000000 2.10428000 0.26573920 0.00000000 0.92150000 0.48123980 0.72854670 0.38859800 0.40997780 0.30390430 0.15283600 0.00000000 1.00000000 A 21 $ O-SCANDIUM(+11) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 10.00926000 1.00789600 0.00000000 0.00000000 0.00000000 0.00000000 8.47076200 -1.17665500 0.00000000 0.00000000 0.00000000 0.00000000 4.17911600 -0.80264700 0.00000000 0.00000000 0.00000000 0.00000000 1.06920800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.44124800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06443200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02720000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 41.71184600 0.02091200 0.00000000 0.00000000 0.00000000 6.02601500 -1.00732900 0.00000000 0.00000000 0.00000000 2.71599500 -0.80264700 0.25364400 0.00000000 0.00000000 1.05691400 0.00000000 0.79264300 0.00000000 0.00000000 0.37694100 0.00000000 0.00000000 1.00000000 0.00000000 0.07416100 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 16.27354800 0.03555900 0.00000000 4.80004900 0.16935600 0.00000000 1.54129300 0.42044600 0.25364400 0.46818000 0.61731400 0.79264300 0.12279900 0.00000000 1.00000000 A 34 $ O-SELENIUM(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 3.58818000 0.24963000 0.00000000 2.23971100 -0.58146000 0.00000000 0.34377300 0.72893800 0.00000000 0.13139900 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.50942700 0.19527100 0.00000000 0.87510600 -0.25391500 0.00000000 0.29082600 -0.59048700 0.00000000 0.10022100 0.00000000 1.00000000 A 14 $ O-SILICON(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 4.01437800 -0.03950800 0.00000000 1.39370700 0.29615000 0.00000000 0.25165800 -0.59975200 0.00000000 0.10018000 0.00000000 -0.55590200 $ P TYPE FUNCTIONS 4 2 0 1.10248100 -0.08458300 0.00000000 0.58312700 0.18574800 0.00000000 0.20867500 0.55485200 0.00000000 0.06914700 0.00000000 -0.44034000 $ D TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 A 47 $ O-SILVER(+19) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 9.08844200 -1.96481320 0.00000000 0.00000000 0.00000000 0.00000000 7.54073100 2.73321940 0.00000000 0.00000000 0.00000000 0.00000000 2.79400500 0.19911480 0.00000000 0.00000000 0.00000000 0.00000000 1.48015800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.65385100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12448800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04926400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 4.45124000 -6.08337800 0.00000000 0.00000000 0.00000000 0.00000000 3.67526300 6.41685430 0.00000000 0.00000000 0.00000000 0.00000000 1.29128800 0.19911480 0.75397350 0.00000000 0.00000000 0.00000000 0.65257800 0.00000000 0.27305970 0.00000000 0.00000000 0.00000000 0.36703600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07569400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02372300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 7.99473000 -0.01638760 0.00000000 2.78477300 0.28141070 0.00000000 1.20974400 0.48632640 0.75397350 0.50539300 0.38672580 0.27305970 0.19885100 0.00000000 1.00000000 A 11 $ O-SODIUM(+1) ECP-SDF-DZ $ S TYPE FUNCTIONS 4 2 0 2.60333633 0.00882400 0.00000000 0.51721698 -0.18322700 0.00000000 0.05819600 0.65201700 0.00000000 0.02314100 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 0.49920601 0.01854700 0.00000000 0.07921898 0.27621102 0.00000000 0.02994600 0.58700401 0.00000000 0.01260500 0.00000000 1.00000000 A 38 $ O-STRONTIUM(+10) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 6 5 0 5.87915700 0.19670900 0.00000000 0.00000000 0.00000000 0.00000000 3.09248200 -0.62589800 0.00000000 0.00000000 0.00000000 0.00000000 0.64466700 0.00000000 0.73572300 0.00000000 0.00000000 0.00000000 0.29887600 0.00000000 0.00000000 0.50733700 0.00000000 0.00000000 0.05727600 0.00000000 0.00000000 0.00000000 0.65414300 0.00000000 0.02387000 0.00000000 0.00000000 0.00000000 0.00000000 0.52941600 $ P TYPE FUNCTIONS 6 5 0 2.43247200 -0.37489900 0.00000000 0.00000000 0.00000000 0.00000000 1.66423400 0.38761500 0.00000000 0.00000000 0.00000000 0.00000000 0.56998900 0.00000000 0.65583800 0.00000000 0.00000000 0.00000000 0.22071800 0.00000000 0.00000000 0.32795500 0.00000000 0.00000000 0.06762900 0.00000000 0.00000000 0.00000000 0.47239700 0.00000000 0.02672700 0.00000000 0.00000000 0.00000000 0.00000000 0.64219000 $ D TYPE FUNCTIONS 5 2 0 3.61808100 -0.00750100 0.00000000 0.99665600 0.10809800 0.00000000 0.39073500 0.27854000 0.65583800 0.12277000 0.00000000 0.47731800 0.03665500 0.00000000 0.44818300 A 16 $ O-SULFUR(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 6.83351800 -0.04387500 0.00000000 2.07773800 0.31989400 0.00000000 0.41912100 -0.66123300 0.00000000 0.15323700 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.81713900 -0.07922700 0.00000000 0.85507000 0.26367100 0.00000000 0.31205300 0.58068200 0.00000000 0.10168700 0.00000000 1.00000000 A 73 $ O-TANTALUM(+13) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 13.95110500 -1.49290850 0.00000000 0.00000000 0.00000000 0.00000000 12.01024100 2.28201460 0.00000000 0.00000000 0.00000000 0.00000000 5.16644600 -1.71334050 0.00000000 0.00000000 0.00000000 0.00000000 0.85631500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.36428100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12549400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04621300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 7.41887200 1.26680990 0.00000000 0.00000000 0.00000000 5.69841000 -2.20496150 0.00000000 0.00000000 0.00000000 1.31807200 -1.71334050 0.39272020 0.00000000 0.00000000 0.68216900 0.00000000 0.63805260 0.00000000 0.00000000 0.28217200 0.00000000 0.00000000 1.00000000 0.00000000 0.07968500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.79167100 -0.06689760 0.00000000 1.64930200 0.16690000 0.00000000 0.66492500 0.46427890 0.39272020 0.24665500 0.54886710 0.63805260 0.08272400 0.00000000 1.00000000 A 43 $ O-TECHNETIUM(+15) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 7.43440200 -1.11251800 0.00000000 0.00000000 0.00000000 0.00000000 5.55132700 1.81449980 0.00000000 0.00000000 0.00000000 0.00000000 3.02308600 0.25692920 0.00000000 0.00000000 0.00000000 0.00000000 1.08466900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.49258500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11389600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04688700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 3.44900500 -4.81613810 0.00000000 0.00000000 0.00000000 0.00000000 2.69273700 5.08660540 0.00000000 0.00000000 0.00000000 0.00000000 0.95948400 0.25692920 0.74490720 0.00000000 0.00000000 0.00000000 0.48521300 0.00000000 0.28268630 0.00000000 0.00000000 0.00000000 0.28149000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06837100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02261300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 5.12226800 -0.03323760 0.00000000 1.95401500 0.24673870 0.00000000 0.85475600 0.48023800 0.74490720 0.36058100 0.42886640 0.28268630 0.14127500 0.00000000 1.00000000 A 52 $ O-TELLURIUM(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.47122200 0.24195600 0.00000000 1.50999500 -0.60048800 0.00000000 0.25467700 0.76352200 0.00000000 0.10263100 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 2.38873400 0.15818100 0.00000000 1.64416500 -0.32493200 0.00000000 0.28997300 0.58565500 0.00000000 0.09675300 0.00000000 1.00000000 A 81 $ O-THALLIUM(+3) ECP-MHF-DZ $ S TYPE FUNCTIONS 4 2 0 1.21979600 0.79867400 0.00000000 0.98113800 -1.14935200 0.00000000 0.13978400 0.65010400 0.00000000 0.05526600 0.00000000 0.54346300 $ P TYPE FUNCTIONS 4 2 0 1.34250200 0.15639700 0.00000000 0.99398900 -0.27303600 0.00000000 0.14969300 0.48455400 0.00000000 0.04561200 0.00000000 0.64526400 A 50 $ O-TIN(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.60032200 0.63577600 0.00000000 1.16634100 -1.07627300 0.00000000 0.23976100 0.60859000 0.00000000 0.08723700 0.00000000 0.66097500 $ P TYPE FUNCTIONS 4 2 0 2.10467700 0.07895000 0.00000000 1.37109400 -0.19115900 0.00000000 0.20139300 0.54254600 0.00000000 0.06599500 0.00000000 0.57703900 A 74 $ O-TUNGSTEN(+14) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 14.29072900 -1.40860990 0.00000000 0.00000000 0.00000000 0.00000000 12.24124900 2.19364700 0.00000000 0.00000000 0.00000000 0.00000000 5.31224000 -1.71080130 0.00000000 0.00000000 0.00000000 0.00000000 0.94962600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43111800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12693100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04653900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 7.24965700 2.06101380 0.00000000 0.00000000 0.00000000 0.00000000 6.08487600 -3.00024710 0.00000000 0.00000000 0.00000000 0.00000000 1.69408900 -1.71080130 0.21339640 0.00000000 0.00000000 0.00000000 0.89114400 0.00000000 0.80690390 0.00000000 0.00000000 0.00000000 0.34832800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08467000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02702800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.44224800 -0.19325620 0.00000000 2.66715100 0.20793290 0.00000000 0.94710900 0.44238520 0.21339640 0.36538400 0.61598820 0.80690390 0.12090300 0.00000000 1.00000000 A 54 $ O-XENON(+8) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 7.85801500 0.05992800 0.00000000 0.00000000 0.00000000 3.49577200 -0.64907600 0.00000000 0.00000000 0.00000000 1.75886900 1.52981400 0.00000000 0.00000000 0.00000000 0.31474500 0.00000000 1.00000000 0.00000000 0.00000000 0.15116000 0.00000000 0.00000000 1.00000000 0.00000000 0.07122600 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 3.21452300 0.21100500 0.00000000 0.00000000 0.00000000 1.88494400 -0.71267400 0.00000000 0.00000000 0.00000000 0.44887600 1.22808000 0.00000000 0.00000000 0.00000000 0.21223200 0.00000000 1.00000000 0.00000000 0.00000000 0.10011500 0.00000000 0.00000000 1.00000000 0.00000000 0.04697900 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.32180000 1.00000000 A 30 $ O-ZINC(+2) ECP-MWB-2s1p $ S TYPE FUNCTIONS 3 2 0 0.65665300 -0.35662100 0.00000000 0.22467900 0.52210900 0.00000000 0.06207700 0.00000000 1.00000000 $ P TYPE FUNCTIONS 1 1 0 0.08541700 1.00000000 A 40 $ O-ZIRCONIUM(+12) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 5.87378900 -0.97366300 0.00000000 0.00000000 0.00000000 0.00000000 4.28727000 1.70918220 0.00000000 0.00000000 0.00000000 0.00000000 1.46413700 0.24383100 0.00000000 0.00000000 0.00000000 0.00000000 0.83124500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.36233500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07935700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03392000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 2.87422400 -4.21810130 0.00000000 0.00000000 0.00000000 2.11990100 4.04794310 0.00000000 0.00000000 0.00000000 0.85136400 0.24383100 0.57094510 0.00000000 0.00000000 0.43729200 0.00000000 0.46210800 0.00000000 0.00000000 0.20290400 0.00000000 0.00000000 1.00000000 0.00000000 0.06325900 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 2.58013700 -0.09321310 0.00000000 1.85539600 0.22135700 0.00000000 0.68075400 0.46844270 0.57094510 0.25669100 0.53919500 0.46210800 0.08940000 0.00000000 1.00000000 *END OF FILE* ergo-3.8/basis/aug-cc-pV6Z0000644000175000017500000037414513427502153012247 00000000000000$ aug-cc-pV6Z EMSL Basis Set Exchange Library 11/10/15 12:43 AM $ Elements References $ -------- ---------- $ H: K.A. Peterson, D.E. Woon and T. H. Dunning, Jr., (to be published). $ B - Ne: A. K. Wilson, T. v. Mourik and T. H. Dunning, Jr., J. Mol. Struct. $ (THEOCHEM) 388, 339 (1997). $ S: J.G. Hill, S. Mazumder, and K.A. Peterson, Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar, Journal of Chemical Physics 132, 054108 (2010). $ $ Elements References $ -------- --------- $ H : K.A. Peterson, D.E. Woon (unpublished) $ B - O: A.K. Wilson, T. van Mourik and T.H. Dunning, Jr. J. Mol. Struct. $ (THEOCHEM) 388, 339 (1997). $ Cl: $ $ HYDROGEN (11s,6p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ HYDROGEN (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ HYDROGEN (1s,1p,1d,1f,1g,1h) a 1 $ S-TYPE FUNCTIONS 11 7 0 1776.7755600 0.0000440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 254.0177120 0.0003720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 54.6980390 0.0020940 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.0183440 0.0088630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.91507800 0.0305400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.79492400 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.71071600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.30480200 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.13804600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.06215700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0189000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 6 0 8.6490000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4300000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3600000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5390000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2140000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0670000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 4.4530000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9580000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8610000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3780000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1260000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 4.1000000 1.0000000 0.0000000 0.0000000 0.0000000 1.7800000 0.0000000 1.0000000 0.0000000 0.0000000 0.7730000 0.0000000 0.0000000 1.0000000 0.0000000 0.2450000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 3.1990000 1.0000000 0.0000000 0.0000000 1.3260000 0.0000000 1.0000000 0.0000000 0.4070000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.6530000 1.0000000 0.0000000 0.6820000 0.0000000 1.0000000 $ HELIUM (11s,6p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ HELIUM (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ HELIUM (1s,1p,1d,1f,1g,1h) a 2 $ S-TYPE FUNCTIONS 11 7 0 4785.0000000 0.0000006 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 717.0000000 0.0000047 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 163.2000000 0.0000244 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46.2600000 0.0001012 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1000000 0.0003486 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.4370000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0880000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8297000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3366000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1369000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0447300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 6 0 0.3870000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9840000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4980000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 6.3420000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 16.1040000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1280000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 0.7470000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9100000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 4.8860000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 12.4980000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2410000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 1.2920000 1.0000000 0.0000000 0.0000000 0.0000000 3.4620000 0.0000000 1.0000000 0.0000000 0.0000000 9.2760000 0.0000000 0.0000000 1.0000000 0.0000000 0.4070000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 2.2360000 1.0000000 0.0000000 0.0000000 6.5860000 0.0000000 1.0000000 0.0000000 0.6860000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 4.1590000 1.0000000 0.0000000 1.0160000 0.0000000 1.0000000 $ BORON (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] $ BORON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ BORON (1s,1p,1d,1f,1g,1h,1i) a 5 $ S-TYPE FUNCTIONS 17 8 0 210400.0000000 0.00000583 -0.00000118 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31500.0000000 0.00004532 -0.00000915 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7169.0000000 0.00023838 -0.00004819 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2030.0000000 0.00100570 -0.00020306 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 662.5000000 0.00364496 -0.00073917 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 239.2000000 0.01173628 -0.00238603 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 93.2600000 0.03380702 -0.00698654 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.6400000 0.08556593 -0.01811594 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.7800000 0.18260322 -0.04123129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.5410000 0.30583760 -0.07781353 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4820000 0.34080347 -0.12123181 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6180000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6270000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2934000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1310000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0581500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0230000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 192.5000000 0.00013490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 45.6400000 0.00114741 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.7500000 0.00584793 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.5030000 0.02117091 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2220000 0.06266872 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9590000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4314000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1969000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0903300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0406600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0136500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 2.8860000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2670000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5560000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2440000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1070000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0392000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 1.6510000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8002000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3878000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1880000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0733000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 1.6469000 1.0000000 0.0000000 0.0000000 0.0000000 0.7889000 0.0000000 1.0000000 0.0000000 0.0000000 0.3779000 0.0000000 0.0000000 1.0000000 0.0000000 0.1620000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.3120000 1.0000000 0.0000000 0.0000000 0.5806000 0.0000000 1.0000000 0.0000000 0.2880000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 0.9847000 1.0000000 0.0000000 0.5000000 0.0000000 1.0000000 $ CARBON (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] $ CARBON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ CARBON (1s,1p,1d,1f,1g,1h,1i) a 6 $ S-TYPE FUNCTIONS 17 8 0 312100.0000000 0.00000567 -0.00000121 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46740.0000000 0.00004410 -0.00000939 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10640.0000000 0.00023190 -0.00004947 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3013.0000000 0.00097897 -0.00020857 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 982.8000000 0.00355163 -0.00076015 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 354.8000000 0.01144061 -0.00245469 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 138.4000000 0.03299855 -0.00720153 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 57.3500000 0.08405347 -0.01880742 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.9200000 0.18067613 -0.04325001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.2300000 0.30491140 -0.08259733 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.2010000 0.34141570 -0.12857592 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4260000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9673000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4456000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1971000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0863500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0354000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 295.2000000 0.00014249 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 69.9800000 0.00122010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.6400000 0.00633696 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.4850000 0.02351875 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4590000 0.06990447 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5040000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6783000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3087000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1400000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0617800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0237600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 4.5420000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9790000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8621000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3756000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1636000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0636000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 2.6310000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2550000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5988000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2857000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1180000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 2.6520000 1.0000000 0.0000000 0.0000000 0.0000000 1.2040000 0.0000000 1.0000000 0.0000000 0.0000000 0.5470000 0.0000000 0.0000000 1.0000000 0.0000000 0.2540000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 2.0300000 1.0000000 0.0000000 0.0000000 0.8511000 0.0000000 1.0000000 0.0000000 0.4510000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 1.4910000 1.0000000 0.0000000 0.7760000 0.0000000 1.0000000 $ NITROGEN (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] $ NITROGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ NITROGEN (1s,1p,1d,1f,1g,1h,1i) a 7 $ S-TYPE FUNCTIONS 17 8 0 432300.0000000 0.00000559 -0.00000123 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64700.0000000 0.00004351 -0.00000958 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14720.0000000 0.00022893 -0.00005051 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4170.0000000 0.00096502 -0.00021264 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1361.0000000 0.00350219 -0.00077534 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 491.2000000 0.01129212 -0.00250624 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 191.6000000 0.03261283 -0.00736529 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 79.4100000 0.08329727 -0.01930167 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.5300000 0.17998566 -0.04471738 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.5800000 0.30500351 -0.08606647 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.2320000 0.34115932 -0.13329627 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3820000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3690000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6248000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2747000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1192000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0471400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 415.9000000 0.00014841 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 98.6100000 0.00127634 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.9200000 0.00670242 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.0000000 0.02526170 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9190000 0.07518943 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1480000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9696000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4399000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1978000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0860300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0315000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 6.7170000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.8960000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2490000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5380000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2320000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0874000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 3.8290000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7950000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8410000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3940000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1510000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 3.8560000 1.0000000 0.0000000 0.0000000 0.0000000 1.7020000 0.0000000 1.0000000 0.0000000 0.0000000 0.7510000 0.0000000 0.0000000 1.0000000 0.0000000 0.3260000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 2.8750000 1.0000000 0.0000000 0.0000000 1.1700000 0.0000000 1.0000000 0.0000000 0.5870000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 2.0990000 1.0000000 0.0000000 1.0410000 0.0000000 1.0000000 $ OXYGEN (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] $ OXYGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ OXYGEN (1s,1p,1d,1f,1g,1h,1i) a 8 $ S-TYPE FUNCTIONS 17 8 0 570800.0000000 0.00000555 -0.00000126 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 85480.0000000 0.00004311 -0.00000977 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19460.0000000 0.00022667 -0.00005148 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5512.0000000 0.00095637 -0.00021696 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1798.0000000 0.00347320 -0.00079162 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 648.9000000 0.01119778 -0.00255900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 253.1000000 0.03238766 -0.00753313 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 104.9000000 0.08285977 -0.01978897 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 45.6500000 0.17958381 -0.04606288 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.6200000 0.30522110 -0.08919560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.5870000 0.34089349 -0.13754216 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.4930000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8370000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8349000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3658000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1570000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0593500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 525.6000000 0.00016664 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.6000000 0.00143336 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 40.3400000 0.00754762 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1800000 0.02859456 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.2450000 0.08438858 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7320000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2270000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5492000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2418000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1025000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0338000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 8.2530000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5970000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5680000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6840000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2980000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1150000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 5.4300000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4160000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0750000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4780000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1950000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 5.2110000 1.0000000 0.0000000 0.0000000 0.0000000 2.1900000 0.0000000 1.0000000 0.0000000 0.0000000 0.9200000 0.0000000 0.0000000 1.0000000 0.0000000 0.4060000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 3.8720000 1.0000000 0.0000000 0.0000000 1.5050000 0.0000000 1.0000000 0.0000000 0.7480000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 2.7730000 1.0000000 0.0000000 1.3450000 0.0000000 1.0000000 $ FLUORINE (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] $ FLUORINE (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ FLUORINE (1s,1p,1d,1f,1g,1h,1i) a 9 $ S-TYPE FUNCTIONS 17 8 0 723500.0000000 0.00000556 -0.00000129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108400.0000000 0.00004318 -0.00000999 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24680.0000000 0.00022700 -0.00005260 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6990.0000000 0.00095803 -0.00022172 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2282.0000000 0.00347015 -0.00080692 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 824.6000000 0.01118526 -0.00260817 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 321.8000000 0.03232880 -0.00767402 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 133.5000000 0.08279545 -0.02019353 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 58.1100000 0.17988024 -0.04718752 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.2800000 0.30557831 -0.09158009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.2400000 0.34026839 -0.14048558 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.7470000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.3650000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0710000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4681000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1994000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0731500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 660.0000000 0.00017721 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 156.4000000 0.00152691 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.6400000 0.00807207 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19.0800000 0.03074021 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.8720000 0.09011914 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4490000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5450000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6864000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2986000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1245000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0476000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 10.5730000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.6130000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0130000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8780000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3830000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1510000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 7.5630000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3300000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4660000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.6450000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2720000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 6.7350000 1.0000000 0.0000000 0.0000000 0.0000000 2.7830000 0.0000000 1.0000000 0.0000000 0.0000000 1.1500000 0.0000000 0.0000000 1.0000000 0.0000000 0.5200000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 5.0880000 1.0000000 0.0000000 0.0000000 1.9370000 0.0000000 1.0000000 0.0000000 0.9850000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 3.5810000 1.0000000 0.0000000 1.7390000 0.0000000 1.0000000 $ NEON (17s,11p,6d,5f,4g,3h,2i) -> [8s,7p,6d,5f,4g,3h,2i] $ NEON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ NEON (1s,1p,1d,1f,1g,1h,1i) a 10 $ S-TYPE FUNCTIONS 17 8 0 902400.0000000 0.00000551 -0.00000129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 135100.0000000 0.00004282 -0.00001005 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30750.0000000 0.00022514 -0.00005293 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8710.0000000 0.00095016 -0.00022312 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2842.0000000 0.00344719 -0.00081338 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1026.0000000 0.01112545 -0.00263230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 400.1000000 0.03220568 -0.00775910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 165.9000000 0.08259891 -0.02045277 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 72.2100000 0.17990564 -0.04797505 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 32.6600000 0.30605208 -0.09340086 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.2200000 0.34012559 -0.14277215 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.1490000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3350000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5816000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2463000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0869000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 815.6000000 0.00018376 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 193.3000000 0.00158509 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 62.6000000 0.00841464 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23.6100000 0.03220033 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.7620000 0.09396390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2810000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9150000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8476000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3660000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1510000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0566000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 13.3170000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8030000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5290000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.1020000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4800000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1870000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 10.3560000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5380000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.9890000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.8710000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.3492000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 8.3450000 1.0000000 0.0000000 0.0000000 0.0000000 3.4170000 0.0000000 1.0000000 0.0000000 0.0000000 1.3990000 0.0000000 0.0000000 1.0000000 0.0000000 0.6345000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 6.5190000 1.0000000 0.0000000 0.0000000 2.4470000 0.0000000 1.0000000 0.0000000 1.2093000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 4.4890000 1.0000000 0.0000000 2.1215000 0.0000000 1.0000000 $ ALUMINUM (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ ALUMINUM (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ ALUMINUM (1s,1p,1d,1f,1g,1h,1i) a 13 $ S-TYPE FUNCTIONS 22 9 0 3652000.0000000 0.0000019 -0.0000005 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 546800.0000000 0.0000145 -0.0000038 0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124500.0000000 0.0000762 -0.0000198 0.0000046 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35440.0000000 0.0003158 -0.0000821 0.0000190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11840.0000000 0.0010974 -0.0002858 0.0000659 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4434.0000000 0.0033697 -0.0008785 0.0002031 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1812.0000000 0.0093222 -0.0024482 0.0005647 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 791.5000000 0.0237992 -0.0063100 0.0014620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 361.0000000 0.0568191 -0.0154854 0.0035794 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 169.5000000 0.1224680 -0.0349589 0.0081516 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 81.6800000 0.2238970 -0.0707729 0.0165276 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 40.2800000 0.3134460 -0.1194230 0.0285467 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.2500000 0.2749750 -0.1488420 0.0361484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.2300000 0.1105640 -0.0590465 0.0153804 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.8020000 0.0119215 0.2166930 -0.0612141 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.3390000 0.0006528 0.4765570 -0.1512630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1630000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5882000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2311000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1027000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0452100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0173700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 15 8 0 2884.0000000 0.0000638 -0.0000080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 683.2000000 0.0005631 -0.0000651 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 222.0000000 0.0031691 -0.0003999 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 84.8200000 0.0132401 -0.0015369 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.8100000 0.0433403 -0.0055644 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.2200000 0.1119500 -0.0131106 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.7020000 0.2177960 -0.0297200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.7410000 0.3116750 -0.0347195 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8310000 0.3167220 -0.0551621 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8878000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3989000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1718000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0729800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0306900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0102100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 2.2143000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9449000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4032000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1721000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0734300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0266600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 0.8756000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4472000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2284000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1167000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0462500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 0.6952000 1.0000000 0.0000000 0.0000000 0.0000000 0.3771000 0.0000000 1.0000000 0.0000000 0.0000000 0.2046000 0.0000000 0.0000000 1.0000000 0.0000000 0.0854500 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 0.6560000 1.0000000 0.0000000 0.0000000 0.3300000 0.0000000 1.0000000 0.0000000 0.1655000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 0.5302000 1.0000000 0.0000000 0.2990000 0.0000000 1.0000000 $ SILICON (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ SILICON (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ SILICON (1s,1p,1d,1f,1g,1h,1i) a 14 $ S-TYPE FUNCTIONS 22 9 0 4465000.0000000 0.0000017 -0.0000005 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 668500.0000000 0.0000136 -0.0000036 0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 152200.0000000 0.0000714 -0.0000190 0.0000049 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 43300.0000000 0.0002973 -0.0000791 0.0000203 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14410.0000000 0.0010383 -0.0002769 0.0000709 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5394.0000000 0.0031747 -0.0008472 0.0002172 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2212.0000000 0.0087324 -0.0023478 0.0006013 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 968.1000000 0.0223830 -0.0060705 0.0015591 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 441.2000000 0.0537273 -0.0149711 0.0038443 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 207.1000000 0.1166490 -0.0339729 0.0087797 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 99.8000000 0.2159780 -0.0694584 0.0180388 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 49.2400000 0.3095660 -0.1190010 0.0315224 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.7400000 0.2839450 -0.1536450 0.0416905 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.4700000 0.1222320 -0.0704684 0.0200973 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.7950000 0.0141952 0.2131490 -0.0667484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.8300000 0.0003121 0.4915960 -0.1819060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4070000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6995000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3083000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1385000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0614500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0253900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 15 8 0 3572.0000000 0.0000599 -0.0000128 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 846.0000000 0.0005296 -0.0001126 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 274.8000000 0.0029958 -0.0006402 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 105.0000000 0.0126335 -0.0027029 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 44.3500000 0.0419044 -0.0090789 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.0800000 0.1102590 -0.0242348 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.5300000 0.2188310 -0.0493460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.6340000 0.3178280 -0.0725859 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2800000 0.3194250 -0.0804258 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4991000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2254000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0433200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0169400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 3.2386000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3767000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5853000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2488000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1058000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0413900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 1.3510000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6600000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3225000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1575000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0688400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 0.8528000 1.0000000 0.0000000 0.0000000 0.0000000 0.4631000 0.0000000 1.0000000 0.0000000 0.0000000 0.2515000 0.0000000 0.0000000 1.0000000 0.0000000 0.1164000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 0.8557000 1.0000000 0.0000000 0.0000000 0.4231000 0.0000000 1.0000000 0.0000000 0.2351000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 0.6946000 1.0000000 0.0000000 0.4271000 0.0000000 1.0000000 $ PHOSPHOROUS (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ PHOSPHOROUS (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ PHOSPHOROUS (1s,1p,1d,1f,1g,1h,1i) a 15 $ S-TYPE FUNCTIONS 22 9 0 5384000.0000000 0.0000016 -0.0000004 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 806200.0000000 0.0000128 -0.0000035 0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 183600.0000000 0.0000672 -0.0000183 0.0000050 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 52250.0000000 0.0002797 -0.0000759 0.0000209 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17390.0000000 0.0009767 -0.0002657 0.0000730 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6523.0000000 0.0029684 -0.0008080 0.0002221 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2687.0000000 0.0081240 -0.0022273 0.0006122 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1178.0000000 0.0209200 -0.0057833 0.0015918 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 536.2000000 0.0505590 -0.0143438 0.0039534 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 251.5000000 0.1104790 -0.0327061 0.0090572 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 121.3000000 0.2069570 -0.0673716 0.0187909 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 59.8800000 0.3047370 -0.1176470 0.0333831 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.0500000 0.2929520 -0.1572800 0.0459484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1200000 0.1355610 -0.0838544 0.0255240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.0100000 0.0173208 0.1997180 -0.0669496 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4410000 -0.0000352 0.4986050 -0.2036450 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7120000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8337000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3912000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1777000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0793900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0322800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 15 8 0 4552.0000000 0.0000520 -0.0000124 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1078.0000000 0.0004604 -0.0001094 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 350.1000000 0.0026208 -0.0006256 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 133.8000000 0.0111873 -0.0026734 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 56.5200000 0.0378229 -0.0091552 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.5800000 0.1021160 -0.0250993 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1400000 0.2103140 -0.0531810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.9020000 0.3173830 -0.0815888 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9100000 0.3271650 -0.0919725 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4350000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3005000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1340000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0578300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0219700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 4.3008000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8346000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7826000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3339000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1424000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0549200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 1.8160000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8806000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4270000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2070000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0871000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 1.0616000 1.0000000 0.0000000 0.0000000 0.0000000 0.5791000 0.0000000 1.0000000 0.0000000 0.0000000 0.3159000 0.0000000 0.0000000 1.0000000 0.0000000 0.1470000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.0850000 1.0000000 0.0000000 0.0000000 0.5277000 0.0000000 1.0000000 0.0000000 0.2874000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 0.8890000 1.0000000 0.0000000 0.5151000 0.0000000 1.0000000 $ SULFUR (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ SULFUR (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ SULFUR (1s,1p,1d,1f,1g,1h,1i) a 16 $ S-TYPE FUNCTIONS 22 9 0 6297000.0000000 0.0000016 -0.0000004 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 943100.0000000 0.0000124 -0.0000034 0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 214900.0000000 0.0000649 -0.0000179 0.0000052 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61250.0000000 0.0002693 -0.0000744 0.0000216 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20450.0000000 0.0009347 -0.0002587 0.0000751 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7719.0000000 0.0028083 -0.0007777 0.0002258 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3198.0000000 0.0076740 -0.0021396 0.0006217 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1402.0000000 0.0198898 -0.0055906 0.0016251 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 637.2000000 0.0482589 -0.0139076 0.0040535 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 298.9000000 0.1057570 -0.0317689 0.0092902 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 144.3000000 0.2002230 -0.0659302 0.0194561 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 71.2100000 0.3007280 -0.1168320 0.0350040 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.7300000 0.2986880 -0.1597870 0.0494897 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17.9700000 0.1463470 -0.0945322 0.0303443 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.3410000 0.0201159 0.1878280 -0.0663661 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.1120000 -0.0002488 0.5046830 -0.2231540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0450000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9770000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4766000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2185000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0975900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0389300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 15 8 0 5266.0000000 0.0000523 -0.0000133 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1247.0000000 0.0004635 -0.0001179 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 405.0000000 0.0026410 -0.0006759 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 154.8000000 0.0113169 -0.0028973 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 65.3800000 0.0384704 -0.0099980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29.5900000 0.1043390 -0.0275416 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.0400000 0.2156840 -0.0587943 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.8240000 0.3252600 -0.0903761 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3690000 0.3261780 -0.0999891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6660000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7681000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3504000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1556000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0668100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0264800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 5.0755000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1833000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9392000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4040000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1738000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0698600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 2.2120000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0630000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5100000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2450000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1100000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 1.3473000 1.0000000 0.0000000 0.0000000 0.0000000 0.7009000 0.0000000 1.0000000 0.0000000 0.0000000 0.3647000 0.0000000 0.0000000 1.0000000 0.0000000 0.1799000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.2861000 1.0000000 0.0000000 0.0000000 0.6115000 0.0000000 1.0000000 0.0000000 0.3465000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 1.0409000 1.0000000 0.0000000 0.6222000 0.0000000 1.0000000 $ CHLORINE (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ CHLORINE (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ CHLORINE (1s,1p,1d,1f,1g,1h,1i) a 17 $ S-TYPE FUNCTIONS 22 9 0 7733000.0000000 0.14347400E-05 -0.40222700E-06 0.12169600E-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1158000.0000000 0.11148600E-04 -0.31244800E-05 0.94514100E-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 263700.0000000 0.58586500E-04 -0.16429000E-04 0.49711900E-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 75010.0000000 0.24451800E-03 -0.68542100E-04 0.20732300E-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24890.0000000 0.85828700E-03 -0.24100100E-03 0.72940200E-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9318.0000000 0.26101900E-02 -0.73353800E-03 0.22189900E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3840.0000000 0.71378400E-02 -0.20183000E-02 0.61135500E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1684.0000000 0.18456400E-01 -0.52610700E-02 0.15933700E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 766.3000000 0.44894400E-01 -0.13098600E-01 0.39800100E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 359.5000000 0.99382200E-01 -0.30179400E-01 0.91937500E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 173.4000000 0.19078200 -0.63188800E-01 0.19439900E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 85.6100000 0.29356500 -0.11385900 0.35518700E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 42.9300000 0.30647700 -0.16125100 0.52067400E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 21.5500000 0.16220900 -0.10923400 0.36564400E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.0500000 0.24938300E-01 0.16299900 -0.59750000E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9780000 -0.51314200E-03 0.50141300 -0.23164100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4780000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1800000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5828000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2668000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1183000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0462500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 15 8 0 6091.0000000 0.51619400E-04 -0.13925900E-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1442.0000000 0.45846800E-03 -0.12332400E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 468.3000000 0.26150900E-02 -0.70755100E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 179.0000000 0.11255400E-01 -0.30493900E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 75.6100000 0.38457700E-01 -0.10575200E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.2200000 0.10508100E+00 -0.29409400E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.2300000 0.21860300E+00 -0.63229600E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.8900000 0.33087400E+00 -0.98187000E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.8980000 0.32587900E+00 -0.10587000E+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9330000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9057000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4140000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1836000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0785900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0316300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 6.2428000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.6906000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1596000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4998000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2154000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0888500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 2.5327000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2406000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6077000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2977000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1465000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 1.5388000 1.0000000 0.0000000 0.0000000 0.0000000 0.8050000 0.0000000 1.0000000 0.0000000 0.0000000 0.4212000 0.0000000 0.0000000 1.0000000 0.0000000 0.2177000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.5613000 1.0000000 0.0000000 0.0000000 0.7397000 0.0000000 1.0000000 0.0000000 0.4365000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 1.2572000 1.0000000 0.0000000 0.8074000 0.0000000 1.0000000 $ ARGON (22s,15p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ ARGON (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ ARGON (1s,1p,1d,1f,1g,1h,1i) a 18 $ S-TYPE FUNCTIONS 22 9 0 9149000.0000000 0.0000013 -0.0000004 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1370000.0000000 0.0000104 -0.0000030 0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 311900.0000000 0.0000549 -0.0000156 0.0000049 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 88650.0000000 0.0002296 -0.0000652 0.0000204 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29330.0000000 0.0008103 -0.0002304 0.0000720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10930.0000000 0.0024853 -0.0007075 0.0002210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4480.0000000 0.0068369 -0.0019573 0.0006125 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1962.0000000 0.0176199 -0.0050856 0.0015908 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 894.1000000 0.0428752 -0.0126528 0.0039722 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 419.6000000 0.0954853 -0.0293065 0.0092204 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 202.3000000 0.1850640 -0.0617712 0.0196367 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 99.8400000 0.2890420 -0.1125410 0.0362570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.0700000 0.3101660 -0.1622930 0.0541725 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.1400000 0.1721830 -0.1184120 0.0409996 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.8100000 0.0285227 0.1461480 -0.0551744 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8820000 -0.0005757 0.4977520 -0.2387540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9390000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4050000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6963000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3188000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1410000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0535700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 15 8 0 7050.0000000 0.0000502 -0.0000140 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1669.0000000 0.0004454 -0.0001243 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 542.1000000 0.0025480 -0.0007147 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 207.1000000 0.0110155 -0.0030968 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 87.5200000 0.0378490 -0.0107961 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 39.6100000 0.1043550 -0.0303536 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.7800000 0.2193350 -0.0659785 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.1300000 0.3346150 -0.1038770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5160000 0.3267710 -0.1099560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2450000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0650000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4885000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2166000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0925500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0367800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 6 0 7.6327000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.2876000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6099000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2627000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1078000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 3.0582000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5292000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7647000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3824000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1830000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 1.8450000 1.0000000 0.0000000 0.0000000 0.0000000 0.9657000 0.0000000 1.0000000 0.0000000 0.0000000 0.5055000 0.0000000 0.0000000 1.0000000 0.0000000 0.2555000 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.8743000 1.0000000 0.0000000 0.0000000 0.8871000 0.0000000 1.0000000 0.0000000 0.5265000 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 1.5066000 1.0000000 0.0000000 0.9926000 0.0000000 1.0000000 ergo-3.8/basis/ano-10000755000175000017500000011532213427502153011211 00000000000000$Basis = ano-1 ************************************************************************ /H.ano.Widmark.8s4p3d.6s4p3d. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * H Hydrogen atom * * Basic primitive: Duijneveldt 7s * * Augmented: 1s with exponent 0.35x lowest exponent * * 4p eventempered with scale factor 0.35, 3 optimized for * * the average energy of SDCI H- and SCF H2 at 1.4 au * * and the fourth added as an additional diffuse * * 3d eventempered with scale factor 0.40, 2 optimized for * * the average energy of SDCI H- and SCF H2 at 1.4 au * * and the third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * H 0.000 SCF 1.000 * * H2 0.000 SCF 1.000 * * H- 0.000 SDCI 0.001 * * H 0.100 SCF 0.001 * * * * Contraction range: 2s1p - 3s2p1d for SCF * * 3s2p1d - 4s3p2d for correlated wavefunctions * * * ************************************************************************ a 1 * s-type ANO's (max 6 functions can be used) 8 7 188.61445 28.276596 6.4248300 1.8150410 .59106300 .21214900 .07989100 .02796200 .00096385 -.0013119 .00242240 -.0115701 .01478099 -.0212892 .06832038 .00749196 -.0103451 .02033817 -.0837154 .09403187 -.1095596 1.4784954 .03759541 -.0504953 .08963935 -.4451663 .53618016 -1.481826 -2.034549 .14339498 -.2073855 .44229071 -1.146271 -.6089639 3.0272963 1.7368928 .34863630 -.4350885 .57571439 2.5031871 -1.114889 -3.763086 -1.223453 .43829736 -.0247297 -.9802890 -1.582849 3.4820812 3.6574131 .71650014 .16510661 .32252599 -.6721538 .03096569 -3.762539 -2.501237 -.3049316 .02102287 .70727538 1.1417685 .30862864 1.6766932 .89405394 .07204422 * p-type ANO's (max 4 functions can be used) 4 4 2.3050000 .80675000 .28236200 .09882700 .11279019 -.2108688 .75995011 -1.442742 .41850753 -.5943796 .16461590 2.3489914 .47000773 .08968888 -1.371014 -1.991152 .18262603 .86116340 1.0593155 .90505601 * d-type ANO's (max 3 functions can be used) 3 3 1.8190000 .72760000 .29104000 .27051341 -.7938035 1.3082770 .55101250 -.0914252 -2.021059 .33108664 .86200334 1.2498888 ************************************************************************ /He.ano.Widmark.9s4p3d.7s4p3d. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * He Helium atom * * Basic primitive: Duijneveldt 8s * * Augmented: 1s with exponent 0.35x lowest exponent * * 4p eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy of He and the fourth added as an * * additional diffuse. * * 3d eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy of He and the third added as an * * additional diffuse. * * * * Contraction: State Field Method Weight * * He 0.000 SDCI 1.000 * * He 0.100 SDCI 1.000 * * * * Contraction range: 2s1p - 3s2p1d for SCF * * 3s2p1d - 4s3p2d for correlated wavefunctions * * * ************************************************************************ a 2 * s-type ANO's (max 7 functions can be used) 9 7 1149.2705 172.04457 39.080465 11.036173 3.5641520 1.2404430 .44731600 .16420600 .05747200 .00035774 -.0005306 .00070544 -.0004722 .00093393 -.0027667 .01263588 .00277289 -.0040330 .00705199 -.0104722 .01348285 .01229885 -.0848571 .01429838 -.0225804 .03126037 -.0194099 .07393500 -.2869760 1.9186237 .05586749 -.1026255 .32197965 -.7127356 1.4706183 -.6838600 -2.949231 .16336284 -.4577114 1.0047488 -.0101329 -2.612951 2.3659098 2.8122735 .33133146 -.6059653 -1.290804 1.9343339 1.9484133 -3.803398 -2.270835 .41429728 .57131336 -.4725896 -2.541659 -.1400431 4.5215115 1.6543987 .18903228 .54758341 .95308829 .89814053 -1.398348 -3.922221 -1.000829 .00515606 .01165900 .05061692 .54395940 1.2323530 1.8739471 .36960362 * p-type ANO's (max 4 functions can be used) 4 4 4.5500000 1.5925000 .55737500 .19508100 .08926060 -.1867350 .85489228 -1.393750 .38050238 -.5117345 .10926707 2.3779635 .44912372 -.1981506 -1.263812 -2.057936 .27765440 .99587976 .90243325 .91266539 * d-type ANO's (max 3 functions can be used) 3 3 3.4000000 1.3600000 .54400000 .28055213 -.9514716 1.1961949 .56558317 .18505878 -2.010602 .30332967 .69874000 1.3544902 ************************************************************************ /Li.ano.Widmark.14s9p4d3f.7s6p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * Li Lithium atom * * Basic primitive: Duijneveldt 13s * * Augmented: 8p SCF optimized for the 2P state. * * 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for Li2 at equilibrium and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for Li2 at equilibrium and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * Li: 2S 0.000 SDCI 1.000 * * Li: 2S 0.010 SDCI 1.000 * * Li+: 1S 0.000 SDCI 1.000 * * Li2: 1S+g 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 3 * s-type ANO's (max 7 functions can be used) 14 7 9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.3728010 1.8312560 .80226100 .36264800 .11399500 .05123700 .02246800 .00786000 .00007470 -.0000110 .00000638 -.0000401 .00015532 -.0000908 .00011504 .00058364 -.0000857 .00004887 -.0003102 .00121291 -.0008080 .00178481 .00306095 -.0004507 .00026583 -.0016465 .00634647 -.0034499 .00751603 .01260109 -.0018630 .00106853 -.0066395 .02593172 -.0182885 .03812838 .04234724 -.0063575 .00397706 -.0226602 .08532950 -.0396592 .08409746 .11475802 -.0177673 .01120297 -.0582447 .21962465 -.1664225 .29558749 .23936592 -.0397968 .03121889 -.1222607 .40388973 -.0437952 -.0252022 .35759179 -.0701282 .06165080 -.1352471 .36488271 -.5854796 1.0715801 .30337582 -.1029469 .15065016 -.0542651 -.5509683 1.9863927 -4.702726 .08637933 -.0937078 .18747829 .08320127 -1.387610 -1.189023 6.3037331 .00264390 .22012877 -1.094107 1.7479350 1.9839088 -2.535491 -6.808083 .00121696 .59337736 -.2924223 -1.646307 -.7590298 5.7082509 6.8273367 .00056197 .29452752 .84809436 -.7408542 -.6844426 -4.866391 -3.860256 .00001973 .02495030 .44800085 1.3038650 .64145200 1.7783142 1.0874189 * p-type ANO's (max 6 functions can be used) 9 6 13.119504 3.0774242 1.0988005 .43577840 .18024320 .07613330 .03254650 .01401820 .00490640 .00144897 -.0023268 .00948249 -.0105332 .01182621 -.0208153 .00799578 -.0112242 .06320779 -.0734282 .10322211 -.0344129 .02134846 -.0344626 .17514656 -.2410174 .88284569 -1.618865 .05011954 -.0338775 .57689385 -.8859633 -.4845183 3.4542075 .19547388 -.4544520 .55635164 1.6251780 -1.224391 -3.946462 .41911190 -.4963084 -1.291082 -.3335684 2.5068516 3.2571137 .34816472 .48858791 .20705209 -1.250485 -2.256798 -1.875864 .15059753 .56023390 .42867281 .94681211 .70847643 .38676017 .01570330 .07028069 .00433116 .20398213 .40248134 .31294744 * d-type ANO's (max 4 functions can be used) 4 4 .45000000 .15750000 .05512500 .01929380 .02237294 -.0304618 .17667927 -1.379946 .37508794 -.5734588 .99447178 1.4163180 .46891728 -.2741871 -1.552621 -.8710873 .36536291 .95628826 .87869005 .34180135 * f-type ANO's (max 3 functions can be used) 3 3 .24000000 .09600000 .03840000 .38777831 -.3795652 1.2722115 .40160976 -.6103086 -1.596331 .44614994 1.0900688 .72502696 ************************************************************************ /Be.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * Be Beryllium atom. * * Basic primitive: Duijneveldt 13s * * Augmented: 8p SCF optimized for the 3P state. * * 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for Be ground state and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for Be ground state and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * Be: 1S(2s2) 0.000 SDCI 1.000 * * Be: 1S(2s2) 0.050 SDCI 1.000 * * Be+: 2S(2s) 0.000 SDCI 1.000 * * Be: 1P(2s2p) 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 4 * s-type ANO's (max 7 functions can be used) 14 7 22628.599 3372.3181 760.35040 211.74048 67.223468 23.372177 8.7213730 3.4680910 1.4521440 .60861500 .25768600 .10417600 .04242700 .01484900 .00005331 -.0000102 .00001238 -.0000163 .00002035 -.0000176 .00003636 .00041812 -.0000804 .00009764 -.0001087 .00013929 -.0002212 .00062288 .00222604 -.0004281 .00051672 -.0007272 .00089927 -.0005446 .00075391 .00956276 -.0018487 .00225262 -.0023214 .00303917 -.0059611 .01802867 .03481791 -.0068008 .00822815 -.0124024 .01555533 -.0064601 .00557319 .10594611 -.0213719 .02644133 -.0250911 .03697737 -.0903658 .32913721 .24566318 -.0530352 .06578965 -.1164622 .15845461 -.0284501 -.0719400 .38607362 -.1004577 .13010642 -.0631167 .08359833 -.6344349 2.1901040 .31037318 -.1375139 .19754924 -.6700337 .95775189 .36704639 -6.127052 .06389402 -.0650704 .07492653 1.2263580 -3.527723 2.4990795 7.6171166 -.0015314 .32457317 -1.388722 1.0746878 3.7533891 -5.257408 -6.354963 .00118247 .61816433 .15458295 -2.962455 -1.194024 6.0739469 4.2268820 -.0002521 .20476749 1.0260181 1.5600035 -1.247780 -4.688419 -2.221882 .00007381 .00430350 .02577768 .28184411 1.3591094 1.9636275 .67419548 * p-type ANO's (max 7 functions can be used) 9 7 33.710184 8.0576495 2.8364714 1.0999657 .44339640 .18222640 .07572410 .03168540 .01108990 .00103783 -.0012142 .00258725 -.0022873 .00676966 -.0172253 .04731366 .00660868 -.0056126 .02089535 -.0516249 .04194085 .03852139 -.0543895 .02155898 -.0254797 .05737162 -.0217907 .21838026 -.7093890 1.8697654 .06087782 -.0114415 .26426850 -1.011218 1.1628586 .42014098 -3.221712 .20355732 -.5138507 1.0647600 .73527735 -2.555678 .79154814 3.3303934 .45796695 -.4908092 -1.436307 .91566937 2.6923753 -2.078130 -2.896362 .36859063 .72214518 -.0547326 -1.931695 -1.672575 2.9179993 2.2946258 .06306415 .43076218 .77703464 1.1633019 .12607530 -2.726473 -1.463451 .00210971 .00225563 -.0320504 .20468349 .67295606 1.5289795 .59516015 * d-type ANO's (max 4 functions can be used) 4 4 1.4000000 .49000000 .17150000 .06002500 .00667733 -.0103868 .18372869 -1.379488 .24681337 .89258071 .84246998 1.3773530 .65744628 -.1507099 -1.494497 -.8809108 .25351913 -.6812165 1.1174804 .39975521 * f-type ANO's (max 3 functions can be used) 3 3 .50000000 .20000000 .08000000 .32812970 -1.103944 .76590034 .65980420 .65022981 -1.491275 .16284725 .35201447 1.3276033 ************************************************************************ /B.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * B Boron atom * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * B: 2P(2s2,2p) 0.000 SDCI 1.000 * * B: 2P(2s2,2p) 0.050 SDCI 1.000 * * B+: 2S(2s2) 0.000 SDCI 1.000 * * B-: 1D(s2s,2p2) 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 5 * s-type ANO's (max 7 functions can be used) 14 7 33360.217 4972.0952 1125.6417 316.49136 102.00726 36.295873 13.971410 5.7411560 2.4942680 1.1142020 .42154900 .16963300 .06853500 .02398700 .00005830 -.0000121 .00001207 -.0000180 .00002150 -.0000297 .00005127 .00045649 -.0000950 .00009451 -.0001292 .00013762 -.0002597 .00073214 .00240885 -.0005028 .00049965 -.0007771 .00096494 -.0011674 .00138013 .01016307 -.0021264 .00211919 -.0027820 .00280308 -.0062184 .02044693 .03609547 -.0076744 .00765190 -.0125600 .01654501 -.0182846 .01805032 .10598103 -.0232179 .02340454 -.0301270 .03061558 -.0888952 .38823783 .23956537 -.0569468 .05811557 -.1113291 .16803218 -.1661954 .02357906 .37377265 -.1062577 .11167395 -.1047497 .02641519 -.3864725 1.9354853 .30814648 -.1457694 .17056231 -.4598841 .82053218 -.3403721 -6.085223 .07769277 -.0430285 .01726759 .67401792 -2.154533 3.3558475 6.9109929 .00147971 .37194411 -.9989044 1.5042519 1.0217582 -5.718972 -5.169335 .00049907 .56520899 -.2265722 -2.476043 1.7061016 6.0018231 3.5172068 -.0000262 .19212692 1.0294550 .57766702 -3.083764 -4.013168 -1.761632 .00002361 .02191276 .22137860 .74299933 1.8083378 1.4190724 .49774487 * p-type ANO's (max 7 functions can be used) 9 7 55.000000 13.366101 4.1353940 1.4812560 .60213600 .25563600 .11115100 .04764800 .01667700 .00101856 -.0007776 .00075901 -.0032210 .00638030 -.0124181 .03972953 .00739575 -.0057768 .00591508 -.0325794 .03979359 -.0157325 .02223552 .03225139 -.0226134 .01360093 -.1313091 .32302223 -.6418072 1.5956435 .09834638 -.0696834 .03206285 -.6809573 .89709816 -.0483943 -3.206758 .23180240 -.2551146 .62952613 -.3491983 -1.699850 1.9746998 3.8528375 .34124357 -.3607786 .17326486 1.3937462 .57073026 -3.753202 -3.512345 .29329828 .06123947 -.8917853 -.3529796 1.3173404 4.1070675 2.5171015 .16959513 .29599379 -.3535550 -.7747354 -1.864229 -2.705608 -1.263250 .15075694 .66292780 .84690415 .57687382 .89953374 .91474254 .35546667 * d-type ANO's (max 4 functions can be used) 4 4 1.2000000 .42000000 .14700000 .05145000 .08034579 -.1224628 .51304622 -1.285389 .42193576 -.5604733 .50979375 1.6469440 .46391674 -.0894260 -1.318999 -1.225357 .28557335 .90159381 .86638551 .54022884 * f-type ANO's (max 3 functions can be used) 3 3 .85000000 .34000000 .13600000 .18252189 -.4773313 1.2852254 .39464534 -.6578114 -1.579107 .61043750 .95136724 .79701334 ************************************************************************ /C.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * C Carbon atom * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * C: 3P(2s2,2p2) 0.000 SDCI 1.000 * * C: 3P(2s2,2p2) 0.100 SDCI 1.000 * * C: 1D(2s2,2p2) 0.000 SDCI 1.000 * * C+: 2P(s2s,2p) 0.000 SDCI 1.000 * * C-: 4S(2s2,2p3) 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 6 * s-type ANO's (max 7 functions can be used) 14 7 50557.501 7524.7856 1694.3276 472.82279 151.71075 53.918746 20.659311 8.3839760 3.5770150 1.5471180 .61301300 .24606800 .09908700 .03468000 .00005527 -.0000120 .00001185 -.0000156 .00001740 -.0000264 .00004016 .00043433 -.0000940 .00009271 -.0001140 .00012323 -.0002304 .00059307 .00231588 -.0005028 .00049893 -.0006731 .00076340 -.0010505 .00107059 .00987292 -.0021476 .00211800 -.0025323 .00270031 -.0055835 .01671916 .03521949 -.0077942 .00777839 -.0109003 .01267800 -.0161830 .01105065 .10419375 -.0237634 .02363282 -.0277807 .03028665 -.0750168 .29532914 .24127411 -.0600235 .06163057 -.0958713 .12014642 -.1431410 .00515367 .38401741 -.1153985 .11896802 -.1247806 .12427731 -.4657256 2.1627987 .30823714 -.1539009 .18806208 -.3932460 .55304311 -.2830282 -6.266140 .06830554 -.0145946 -.0540304 .67960039 -1.660497 3.6186451 7.2876715 .00077821 .38958492 -.9814137 1.1978690 .21977066 -6.077981 -5.596529 .00099049 .53972907 -.1096758 -1.897952 2.6568329 5.9472498 3.6031442 -.0000893 .18840601 .88473559 -.0044614 -3.596556 -3.682612 -1.725426 .00004714 .02585753 .29649833 1.0142148 1.8521129 1.1778905 .46167938 * p-type ANO's (max 7 functions can be used) 9 7 83.333155 19.557611 6.0803650 2.1793170 .86515000 .36194400 .15474000 .06542900 .02290000 .00122406 -.0011444 .00146694 -.0037213 .00715443 -.0106380 .02834771 .00943894 -.0089796 .01445532 -.0379844 .03646278 -.0181958 .02707123 .04177441 -.0378456 .04663731 -.1698042 .40106973 -.6206032 1.5581973 .13183304 -.1292708 .23665375 -.8114152 .70600551 .20755858 -3.065124 .27891188 -.3784022 .60887342 .24217302 -2.003223 1.3575347 3.6562945 .36686633 -.2692137 -.3917793 1.3030673 1.6549840 -3.087214 -3.388311 .27905913 .29175424 -.8700229 -1.200142 .06014000 3.8462612 2.5041343 .13804807 .54366980 .42005046 -.0905452 -1.254857 -2.931038 -1.331827 .03419495 .26283081 .57994967 .56980090 .93443306 1.2084896 .41329661 * d-type ANO's (max 4 functions can be used) 4 4 1.9000000 .66500000 .23275000 .08146300 .09873123 -.1455013 .56376833 -1.260215 .45296608 -.5076809 .43125921 1.6779682 .43624570 -.1015630 -1.277998 -1.276948 .27192502 .92519220 .83542052 .55593172 * f-type ANO's (max 3 functions can be used) 3 3 1.2500000 .50000000 .20000000 .31136503 -.5041380 1.2497442 .51596730 -.4373719 -1.620038 .37742313 1.0147246 .86072619 ************************************************************************ /N.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * N Nitrogen atom * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * N: 4S(2s2,2p3) 0.000 SDCI 1.000 * * N: 4S(2s2,2p3) 0.100 SDCI 1.000 * * N: 2D(2s2,2p3) 0.000 SDCI 1.000 * * N+: 3P(s2s,2p2) 0.000 SDCI 1.000 * * N-: 3P(2s2,2p4) 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 7 * s-type ANO's (max 7 functions can be used) 14 7 74761.715 11123.654 2512.6857 703.77729 225.47879 79.615810 30.237283 12.263622 5.2650860 2.3334710 .90185600 .35833600 .14109300 .04938300 .00005021 -.0000112 .00000972 -.0000121 .00001870 -.0000247 .00003384 .00039457 -.0000878 .00007649 -.0000903 .00012934 -.0002152 .00054713 .00208853 -.0004667 .00040479 -.0005179 .00082182 -.0009762 .00077659 .00890794 -.0019931 .00173983 -.0020046 .00277581 -.0051642 .01549005 .03208845 -.0073033 .00634559 -.0083600 .01376942 -.0151043 .00542703 .09744736 -.0228259 .02014048 -.0227440 .03116421 -.0698700 .27055601 .23178948 -.0592207 .05240308 -.0744866 .13563675 -.1409305 -.0257247 .37769114 -.1156121 .10665174 -.1108600 .13557620 -.4816840 2.3922230 .31879166 -.1565083 .15833879 -.2983389 .66633412 -.3990689 -6.654417 .08237821 -.0231058 -.0050051 .32128217 -1.624942 3.6895463 7.3753585 .00279048 .37564757 -.8418720 1.1710298 -.3859865 -5.885458 -5.343052 .00024647 .54576534 -.1590563 -.8649562 3.2306654 5.5787940 3.3850551 -.0000289 .21035430 .59120260 -1.223793 -3.517450 -3.351193 -1.607072 .00000968 .01278945 .57660532 1.4445805 1.5200656 1.0457791 .43667786 * p-type ANO's (max 7 functions can be used) 9 7 126.66657 29.837389 9.3940380 3.4051040 1.3500000 .55769600 .23244900 .09426400 .03299200 .00114231 -.0009565 .00142011 -.0027058 .00470949 -.0110405 .02876106 .00895909 -.0075763 .01254386 -.0302621 .03861619 -.0184152 .00642162 .04053750 -.0336947 .05099132 -.1190992 .26167989 -.6431479 1.6294047 .12949014 -.1133437 .20571183 -.6278549 .90516411 -.0785509 -3.074708 .27678081 -.3055498 .54520414 -.2116148 -1.623290 1.8767505 3.4694196 .36888892 -.2733953 -.1522542 1.4074630 .49583691 -3.318232 -3.025190 .29346193 .20192518 -.8377166 -.6666649 1.2390022 3.4992740 2.1250478 .12846833 .49253441 .04965949 -.6807072 -1.780651 -2.383976 -1.115381 .03905858 .40980124 .74594407 .74984862 .94918349 .90260257 .35531417 * d-type ANO's (max 4 functions can be used) 4 4 2.7500000 .96250000 .33687500 .11790600 .12053068 -.1733321 .61298904 -1.231490 .50760685 -.4739903 .31696608 1.6975492 .44539556 .03678810 -1.216663 -1.335838 .15876917 .89316126 .87035573 .59701343 * f-type ANO's (max 3 functions can be used) 3 3 1.8000000 .72000000 .28800000 .33068755 -.7670701 1.1023670 .55560706 -.0111511 -1.665298 .30748869 .80193318 1.0841207 ************************************************************************ /O.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * O Oxygen atom * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * O: 3P(2s2,2p4) 0.000 SDCI 1.000 * * O: 3P(2s2,2p4) 0.100 SDCI 1.000 * * O: 1D(2s2,2p4) 0.000 SDCI 1.000 * * O+: 4S(s2s,2p3) 0.000 SDCI 1.000 * * O-: 2P(2s2,2p5) 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 8 * s-type ANO's (max 7 functions can be used) 14 7 105374.95 15679.240 3534.5447 987.36516 315.97875 111.65428 42.699451 17.395596 7.4383090 3.2228620 1.2538770 .49515500 .19166500 .06708300 .00004590 -.0000105 .00000896 -.0000109 .00001811 -.0000224 .00002623 .00036065 -.0000825 .00007048 -.0000822 .00012131 -.0001947 .00053679 .00191977 -.0004412 .00037567 -.0004675 .00080932 -.0008912 .00034041 .00820666 -.0018864 .00161462 -.0018465 .00257695 -.0046992 .01582333 .02972570 -.0069540 .00593400 -.0075585 .01377944 -.0138134 -.0046794 .09045579 -.0217208 .01878662 -.0210868 .02811115 -.0628944 .27278165 .21740537 -.0568513 .04946829 -.0667511 .13747540 -.1285556 -.1473296 .36876567 -.1139635 .10303987 -.1093673 .12206903 -.4617198 2.6786762 .33727977 -.1620201 .16205865 -.2731431 .73734928 -.4946086 -6.726794 .09675046 -.0333800 .00093665 .20971367 -1.705751 3.7909700 7.2541671 .00256736 .36550685 -.8224251 1.2034807 -.3504060 -5.906611 -5.232285 .00137461 .55200311 -.1017902 -.6774694 3.1429946 5.4974482 3.2451096 -.0001410 .22363927 .42539393 -1.429884 -3.347481 -3.298510 -1.534112 .00006829 .00657453 .68770275 1.4891068 1.4012375 1.0457181 .42569636 * p-type ANO's (max 7 functions can be used) 9 7 200.00000 46.533367 14.621809 5.3130640 2.1025250 .85022300 .33759700 .12889200 .04511200 .00089331 -.0008384 .00126180 -.0019528 .00307588 -.0095326 .02825071 .00736901 -.0068491 .01116281 -.0243404 .03750571 -.0076271 -.0122603 .03493921 -.0328505 .05183165 -.0944754 .18584407 -.5723415 1.6957347 .11529855 -.1100060 .19788446 -.5489856 1.0270651 -.2947287 -2.997962 .25832314 -.3135263 .57076519 -.3495476 -1.567541 1.9952689 3.1191936 .36962312 -.3196011 -.1789291 1.4659089 .38159176 -3.068932 -2.489170 .32387894 .22172426 -.8982077 -.7571894 1.1466648 3.0398273 1.6589021 .14679893 .56226160 .26666430 -.5905673 -1.662704 -2.143406 -.9028050 .03361269 .30132513 .62589942 .79593212 .97284427 .90601969 .32262057 * d-type ANO's (max 4 functions can be used) 4 4 3.7500000 1.3125000 .45937500 .16078100 .12849338 -.2182055 .62420931 -1.217839 .52118843 -.4817695 .24030630 1.7038152 .43457843 .13575954 -1.183642 -1.362414 .14574094 .82977340 .92087218 .61572759 * f-type ANO's (max 3 functions can be used) 3 3 2.3500000 .94000000 .37600000 .36341106 -.8835406 1.0001262 .56215546 .22624078 -1.647676 .26352789 .67223250 1.1796696 ************************************************************************ /F.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * F Fluorine atom * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * F: 2P(2s2,2p5) 0.000 SDCI 1.000 * * F: 2P(2s2,2p5) 0.100 SDCI 1.000 * * F+: 3P(s2s,2p4) 0.000 SDCI 1.000 * * F-: 1S(2s2,2p6) 0.000 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 9 * s-type ANO's (max 7 functions can be used) 14 7 103109.46 15281.007 3441.5392 967.09483 314.03534 113.44230 44.644727 18.942874 8.5327430 3.9194010 1.5681570 .62329000 .24086100 .08430100 .00006366 -.0000148 .00001511 -.0000154 .00002451 -.0000282 .00004066 .00050280 -.0001172 .00011869 -.0001160 .00016934 -.0002659 .00059464 .00266772 -.0006239 .00063631 -.0006596 .00108913 -.0010810 .00108843 .01120034 -.0026280 .00265994 -.0025500 .00356213 -.0065142 .01657711 .03909798 -.0093503 .00960683 -.0102361 .01777027 -.0149993 .00822959 .11226574 -.0278490 .02843363 -.0267629 .03582817 -.0852224 .27258536 .24720417 -.0676880 .07198306 -.0829345 .16274938 -.1018524 -.0707955 .36803449 -.1230542 .13103926 -.1141649 .12263698 -.6493063 2.7082166 .29086165 -.1522180 .20316169 -.3160866 .80374174 .03279916 -7.608732 .07810237 -.0075794 -.0915990 .44872390 -2.231614 3.3332897 8.5608685 .00354034 .37593135 -1.007025 1.1605351 .63328329 -5.838753 -6.137000 .00091567 .54384824 .01746266 -1.369570 2.2900002 5.7221505 3.7806364 .00007651 .21277464 .74900266 -.6041401 -3.123159 -3.626951 -1.808479 .00002052 .00664218 .34476916 1.2967102 1.5381196 1.2345411 .51698243 * p-type ANO's (max 7 functions can be used) 9 7 245.33029 56.919005 17.604568 6.2749950 2.4470300 .99506000 .40397300 .15481000 .05418400 .00098798 -.0009793 .00140028 -.0021447 .00405121 -.0105285 .02358777 .00829107 -.0083410 .01356231 -.0279769 .03277105 .00039496 -.0003286 .04073905 -.0407457 .06060520 -.1126856 .25347429 -.6567898 1.5998648 .13533040 -.1455266 .26782202 -.6847635 .94411468 .06605251 -2.897163 .28096366 -.3556275 .58183694 .02453601 -1.880888 1.5102034 3.1956528 .35883509 -.2537163 -.4280396 1.3824370 1.1269082 -2.829856 -2.767098 .30381116 .28087005 -.7991571 -1.144517 .45705245 3.1074018 1.9567034 .13893786 .56520351 .46852138 -.2020471 -1.365746 -2.341824 -1.097502 .02581864 .23237085 .48624407 .68548718 .97459622 1.0625364 .40858663 * d-type ANO's (max 4 functions can be used) 4 4 5.0000000 1.7500000 .61250000 .21437500 .13035593 -.2833655 .64835313 -1.191320 .52550546 -.5329589 .08528133 1.7020576 .44216398 .33934736 -1.076245 -1.412623 .12327467 .67721894 1.0003287 .68001101 * f-type ANO's (max 3 functions can be used) 3 3 3.2000000 1.2800000 .51200000 .35649821 -.8994161 .98839444 .58411540 .26248017 -1.634611 .24042220 .65173543 1.1959941 ************************************************************************ /Ne.ano.Widmark.14s9p4d3f.7s7p4d3f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * Ne Neon atom * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third addad as an additional diffuse * * * * Contraction: State Field Method Weight * * Ne: 1S 0.000 SDCI 1.000 * * Ne: 1S 0.100 SDCI 1.000 * * * * Contraction range: 3s2p1d - 4s3p2d1f for SCF * * 4s3p2d1f - 6s5p3d2f for correlated wavefunctions * * * ************************************************************************ a 10 * s-type ANO's (max 7 functions can be used) 14 7 166165.08 23107.524 5060.1539 1384.6123 436.51258 153.47148 59.389087 24.861967 11.015704 4.9651750 1.9365030 .76572800 .29553800 .10343800 .00004720 -.0000111 .00001383 -.0000134 .00001875 -.0000176 .00003229 .00040067 -.0000942 .00011547 -.0001015 .00013776 -.0002200 .00045106 .00219321 -.0005180 .00064915 -.0006547 .00092611 -.0006395 .00111081 .00958756 -.0022665 .00276318 -.0023205 .00310603 -.0061424 .01287317 .03507343 -.0084593 .01073356 -.0113825 .01639808 -.0077547 .01355924 .10465170 -.0260486 .03183250 -.0253425 .03407524 -.0922738 .22056798 .23771234 -.0653597 .08719603 -.1058383 .16092114 -.0201429 .03614270 .36960611 -.1222657 .15298113 -.0983722 .13776014 -.8470076 2.4482415 .30616089 -.1585710 .28479790 -.5230270 .88474081 .68366327 -7.001874 .08419854 -.0060287 -.1929549 1.1226234 -2.832242 2.1521765 7.9019421 .00370345 .38289567 -1.322588 .49014011 2.1910109 -4.935538 -5.904508 .00096535 .53886493 .49012790 -1.737905 .44521021 5.6607145 3.9468370 .00005404 .21144871 .75461754 .39778722 -2.207583 -4.079378 -2.049954 .00002679 .00280490 .06136710 .89004131 1.5272555 1.5437551 .62967531 * p-type ANO's (max 7 functions can be used) 9 7 234.94500 55.077385 17.389549 6.3895370 2.5420820 1.0337640 .41878800 .16462700 .05761900 .00158261 -.0022102 .00339886 -.0075907 .01763038 -.0145206 .00229881 .01257669 -.0185114 .03630469 -.0418546 .01841979 -.0769286 -.1293869 .05698653 -.0815212 .14392888 -.4327586 1.1400838 -1.188308 -.0361324 .16812301 -.2923570 .73364643 -.7725174 -1.419730 2.6165699 .37995449 .30738595 -.5403060 -.1076693 2.1038154 .27750201 -3.393669 -.8074627 .35831115 .09151549 -1.214315 -1.597286 1.3170494 3.4173580 1.3471319 .27869376 .60908795 .64108328 -.0026161 -2.136422 -2.659146 -1.984607 .09521109 .24352740 .35686171 .63860642 1.4278881 1.1994289 2.3491020 .00210199 .00713030 .01895012 -.0022546 -.0967242 .05325734 -1.734036 * d-type ANO's (max 4 functions can be used) 4 4 6.4200000 2.2470000 .78645000 .27525750 .13708557 -.4204726 .74155798 -1.091511 .54470998 -.5592957 -.3478303 1.6534714 .44972742 .70000990 -.6598257 -1.528671 .06537094 .33900230 1.0210673 .88040915 * f-type ANO's (max 3 functions can be used) 3 3 4.1900000 1.6760000 .67040000 .34597039 -.9362870 .95741058 .61486823 .33666424 -1.609545 .20832288 .60353969 1.2269088 ************************************************************************ ergo-3.8/basis/AhlrichsVTZ0000755000175000017500000015673513427502153012454 00000000000000$Ahlrichs VTZ $ $ REFERENCE $ Elements References -------- $ ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys $ . 97, 2571 (1992). a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 a 3 $ LITHIUM (10s) -> [6s] $ S-TYPE FUNCTIONS 10 6 0 3341.4028812 0.00068826 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 500.9515931 0.00532964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.0110311 0.02756437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.2654731 0.10988243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.4720585 0.33943049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6978284 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.3712085 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5190846 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0745329 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s) -> [6s] $ S-TYPE FUNCTIONS 10 6 0 6526.1477796 0.00043732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 978.3549642 0.00338821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.6586576 0.01756309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.0130283 0.07058048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.4687202 0.22263836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.2692487 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.7393701 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0615791 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1815844 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0588268 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 5658.4992000 0.00055208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 848.6970300 0.00426514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 193.1365600 0.02185317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.5863170 0.08457068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.6001260 0.24304764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1269618 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2245270 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5565035 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2387623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0857940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.4558020 -0.00502606 0.00000000 0.00000000 5.1030675 -0.03282698 0.00000000 0.00000000 1.4984096 -0.13140941 0.00000000 0.00000000 0.5098907 -0.33125264 0.00000000 0.00000000 0.1819135 0.00000000 1.00000000 0.00000000 0.0648272 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 8506.0384000 0.00053374 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1275.7329000 0.00412502 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 290.3118700 0.02117134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.0562000 0.08241786 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.4796410 0.24012858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.2414585 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3643530 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8717416 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3635235 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1287314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.7094960 0.00533010 0.00000000 0.00000000 7.9590883 0.03586581 0.00000000 0.00000000 2.3786972 0.14200299 0.00000000 0.00000000 0.8154007 0.34203105 0.00000000 0.00000000 0.2895378 0.00000000 1.00000000 0.00000000 0.1008475 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 11913.4167560 -0.00052297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1786.7213834 -0.00404284 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 406.5901283 -0.02077272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.9252507 -0.08118314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.1058834 -0.23871497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.9716762 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.7302291 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2525184 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5126007 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1793971 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.2187584 0.00555270 0.00000000 0.00000000 11.3489353 0.03805462 0.00000000 0.00000000 3.4285088 0.14941412 0.00000000 0.00000000 1.1799513 0.34898187 0.00000000 0.00000000 0.4172612 0.00000000 1.00000000 0.00000000 0.1429513 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 15902.6474590 0.00051500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2384.9537829 0.00398198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.7195718 0.02047697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 153.4040787 0.08026237 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.5457161 0.23766840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.3396499 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.3303355 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.6995882 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6895449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2393603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.2705240 0.00607092 0.00000000 0.00000000 14.6233123 0.04194769 0.00000000 0.00000000 4.4489518 0.16156884 0.00000000 0.00000000 1.5281513 0.35682779 0.00000000 0.00000000 0.5299732 0.00000000 1.00000000 0.00000000 0.1750945 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 20450.4890000 0.00051103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3066.9547000 0.00395188 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 697.9100300 0.02033455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 197.2702000 0.07987648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.7283430 0.23775601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.3218090 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.1557609 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.2114295 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8903857 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3069660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.2180200 0.00637445 0.00000000 0.00000000 18.5872810 0.04436019 0.00000000 0.00000000 5.6844581 0.16880038 0.00000000 0.00000000 1.9512781 0.36162979 0.00000000 0.00000000 0.6702411 0.00000000 1.00000000 0.00000000 0.2168225 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 25558.3983200 -0.00050573 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3832.9404804 -0.00391125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 872.2107378 -0.02013482 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 246.5375541 -0.07922343 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79.6583949 -0.23675798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.9197996 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.2071317 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.7883187 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1153995 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.7609664 0.00656487 0.00000000 0.00000000 23.1676890 0.04595815 0.00000000 0.00000000 7.1133899 0.17349981 0.00000000 0.00000000 2.4418574 0.36486075 0.00000000 0.00000000 0.8344206 0.00000000 1.00000000 0.00000000 0.2663988 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (12s,6p) -> [7s,2p] $ S-TYPE FUNCTIONS 12 7 0 48876.1981470 0.00030496 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7327.2863708 0.00236328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1667.4194652 0.01226845 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 471.5810120 0.04962518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 152.9366981 0.15949592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 54.3558555 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 20.7652228 0.00000000 0.00000000 0.40072046 0.00000000 0.00000000 0.00000000 0.0000000 8.3599496 0.00000000 0.00000000 0.18337373 0.00000000 0.00000000 0.00000000 0.0000000 2.1480946 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.6881941 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.0604771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0271341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 6 2 0 137.9625476 0.00592646 0.00000000 32.2091054 0.04254399 0.00000000 9.9746379 0.16644535 0.00000000 3.4780930 0.36814915 0.00000000 1.2284372 0.45781035 0.00000000 0.4173194 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,6p) -> [7s,2p] $ S-TYPE FUNCTIONS 12 7 0 58088.3497780 0.00029218 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8708.1180998 0.00226442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1981.6224182 0.01175604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 560.4398600 0.04756994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 181.7297611 0.15308048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 64.6033357 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 24.7421447 0.00000000 0.00000000 0.39883561 0.00000000 0.00000000 0.00000000 0.0000000 10.0246647 0.00000000 0.00000000 0.18188815 0.00000000 0.00000000 0.00000000 0.0000000 2.6947441 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.9114525 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.1068967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0400916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 6 2 0 179.8337272 0.00538198 0.00000000 42.1130967 0.03932575 0.00000000 13.1173538 0.15749044 0.00000000 4.6229435 0.35940561 0.00000000 1.6685786 0.45516230 0.00000000 0.5854780 0.00000000 0.21970492 a 14 $ SILICON (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 79079.4340000 0.00026431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 11855.0100000 0.00204851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2697.7051000 0.01063724 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 762.8722700 0.04308248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 247.2845500 0.13898279 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 87.9312400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 33.8232840 0.00000000 0.00000000 0.44071543 0.00000000 0.00000000 0.00000000 0.0000000 13.8681080 0.00000000 0.00000000 0.20091165 0.00000000 0.00000000 0.00000000 0.0000000 3.9920017 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.4659925 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.2527109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0924917 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 483.0235200 0.00191615 0.00000000 0.00000000 0.00000000 0.00000000 114.2508100 0.01530977 0.00000000 0.00000000 0.00000000 0.00000000 36.3877860 0.07109436 0.00000000 0.00000000 0.00000000 0.00000000 13.4117040 0.21243244 0.00000000 0.00000000 0.00000000 0.00000000 5.2884033 0.38976302 0.00000000 0.00000000 0.00000000 0.00000000 2.1374219 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8646846 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2548986 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0793970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 91049.0495250 0.00025380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 13649.2488640 0.00196712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3105.9432074 0.01021606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 878.2598263 0.04139916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 284.6339291 0.13375415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 101.2061001 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 38.9778414 0.00000000 0.00000000 0.45416113 0.00000000 0.00000000 0.00000000 0.0000000 16.0484941 0.00000000 0.00000000 0.20742198 0.00000000 0.00000000 0.00000000 0.0000000 4.7225339 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.7825222 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.3396297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1233386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 528.4438933 -0.00228152 0.00000000 0.00000000 0.00000000 0.00000000 124.9714995 -0.01818364 0.00000000 0.00000000 0.00000000 0.00000000 39.7957092 -0.08394070 0.00000000 0.00000000 0.00000000 0.00000000 14.6575450 -0.24604714 0.00000000 0.00000000 0.00000000 0.00000000 5.7578893 -0.43655668 0.00000000 0.00000000 0.00000000 0.00000000 2.3123201 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8899378 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3046715 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1007815 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 103953.9500000 0.00024743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 15583.7860000 0.00191777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3546.1293000 0.00996100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1002.6808000 0.04038643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 324.9028800 0.13067523 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 115.5122500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 44.5282100 0.00000000 0.00000000 0.50403551 0.00000000 0.00000000 0.00000000 0.0000000 18.3978920 0.00000000 0.00000000 0.23068051 0.00000000 0.00000000 0.00000000 0.0000000 5.5100683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.1259867 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.4369189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1573085 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 606.6936700 0.00232296 0.00000000 0.00000000 0.00000000 0.00000000 143.5069600 0.01857053 0.00000000 0.00000000 0.00000000 0.00000000 45.7461600 0.08603274 0.00000000 0.00000000 0.00000000 0.00000000 16.8729120 0.25248431 0.00000000 0.00000000 0.00000000 0.00000000 6.6399196 0.44632742 0.00000000 0.00000000 0.00000000 0.00000000 2.6727135 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0000089 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3543894 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1167131 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 117805.7900000 0.00024181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 17660.2650000 0.00187427 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4018.5973000 0.00973629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1136.2231000 0.03949475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 368.1206200 0.12797166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 130.8615400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 50.4790110 0.00000000 0.00000000 0.42874094 0.00000000 0.00000000 0.00000000 0.0000000 20.9168050 0.00000000 0.00000000 0.19668493 0.00000000 0.00000000 0.00000000 0.0000000 6.3531388 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.4948014 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.5433595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1943437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 681.0687900 0.00236589 0.00000000 0.00000000 0.00000000 0.00000000 161.1135900 0.01894072 0.00000000 0.00000000 0.00000000 0.00000000 51.3866370 0.08784513 0.00000000 0.00000000 0.00000000 0.00000000 18.9585120 0.25707435 0.00000000 0.00000000 0.00000000 0.00000000 3.0035158 0.37152361 0.00000000 0.00000000 0.00000000 0.00000000 7.4565293 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0609361 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3945202 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1332328 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 132594.7425500 0.00025484 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 19877.2100510 0.00197533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4523.0525989 0.01026246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1278.8031045 0.04164867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 414.2561894 0.13513377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 147.2419411 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 56.8261554 0.00000000 0.00000000 0.45141633 0.00000000 0.00000000 0.00000000 0.0000000 23.6040860 0.00000000 0.00000000 0.20758832 0.00000000 0.00000000 0.00000000 0.0000000 7.2524952 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.8892980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.6588798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.2343956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 828.3396980 0.00217730 0.00000000 0.00000000 0.00000000 0.00000000 196.0651076 0.01759744 0.00000000 0.00000000 0.00000000 0.00000000 62.6812276 0.08290592 0.00000000 0.00000000 0.00000000 0.00000000 23.2250778 0.24934103 0.00000000 0.00000000 0.00000000 0.00000000 9.2167815 0.45327281 0.00000000 0.00000000 0.00000000 0.00000000 3.7595533 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4316786 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5129827 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1682149 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (14s,9p) -> [8s,5p] $ S-TYPE FUNCTIONS 14 8 0 182594.2732400 -0.00022775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 27369.0049860 -0.00176640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6229.1737971 -0.00919497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1764.5823486 -0.03745508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 577.0512059 -0.12204454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 210.2493336 -0.29898972 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 82.6178306 0.00000000 -0.40514697 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 33.2331845 0.00000000 -0.29253151 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.1064902 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.3340259 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.8455442 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.3282163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0364035 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0176463 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 891.0544687 0.00218429 0.00000000 0.00000000 0.00000000 0.00000000 211.0158200 0.01758911 0.00000000 0.00000000 0.00000000 0.00000000 67.6714124 0.08177747 0.00000000 0.00000000 0.00000000 0.00000000 25.2714881 0.00000000 0.24565632 0.00000000 0.00000000 0.00000000 10.1389590 0.00000000 0.43398377 0.00000000 0.00000000 0.00000000 4.2018627 0.00000000 0.36237665 0.00000000 0.00000000 0.00000000 1.6029467 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6146125 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2219930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (14s,9p) -> [8s,5p] $ S-TYPE FUNCTIONS 14 8 0 202698.9551900 0.00022296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 30382.4659150 0.00172932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6915.0833150 0.00900226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1959.0210984 0.03666989 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 640.9360207 0.11940987 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 233.9769684 0.29182526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 92.2891983 0.00000000 0.40441528 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 37.2544799 0.00000000 0.29631289 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9.1319843 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.8177858 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.0493475 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.4286599 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0628226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0260162 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1019.7607638 -0.00205986 0.00000000 0.00000000 0.00000000 0.00000000 241.5963076 -0.01665008 0.00000000 0.00000000 0.00000000 0.00000000 77.6370121 -0.07776460 0.00000000 0.00000000 0.00000000 0.00000000 29.1154194 0.00000000 -0.24180561 0.00000000 0.00000000 0.00000000 11.7625936 0.00000000 -0.43257799 0.00000000 0.00000000 0.00000000 4.9228924 0.00000000 -0.36732482 0.00000000 0.00000000 0.00000000 1.9223257 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.7579620 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2843020 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 224356.9429700 0.00021996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 33628.7060600 0.00170604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7654.0171483 0.00888153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2168.4396566 0.03618370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 709.6266386 0.11783927 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 259.3173133 0.28791645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 102.4780376 0.00000000 0.36705139 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 41.4431397 0.00000000 0.27161996 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 10.2018556 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.3044983 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.2219457 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.4972518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0727281 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0293938 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1154.9909592 0.00201027 0.00000000 0.00000000 0.00000000 0.00000000 273.7049661 0.01630507 0.00000000 0.00000000 0.00000000 0.00000000 88.0693273 0.07652789 0.00000000 0.00000000 0.00000000 0.00000000 33.1107600 0.00000000 0.23950904 0.00000000 0.00000000 0.00000000 13.4364408 0.00000000 0.43235380 0.00000000 0.00000000 0.00000000 5.6580985 0.00000000 0.36969429 0.00000000 0.00000000 0.00000000 2.2436704 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8879800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3328241 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 19.2385240 0.02705466 0.00000000 0.00000000 5.1173306 0.13813250 0.00000000 0.00000000 1.6549884 0.34895303 0.00000000 0.00000000 0.5401760 0.00000000 1.00000000 0.00000000 0.1621063 0.00000000 0.00000000 1.00000000 a 22 $ TITANIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 247254.2047200 -0.00022396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 37060.7475770 -0.00173712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8435.1700312 -0.00904390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2389.8299020 -0.03685082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 782.2311987 -0.12004208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 286.0677641 -0.29336894 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 113.2064433 0.00000000 -0.39817815 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 45.8457204 0.00000000 -0.29713034 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11.3285248 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.8125219 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.3957659 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.5632790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0805130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0319265 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1298.4162107 0.00202474 0.00000000 0.00000000 0.00000000 0.00000000 307.7562578 0.01647259 0.00000000 0.00000000 0.00000000 0.00000000 99.1312339 0.07766728 0.00000000 0.00000000 0.00000000 0.00000000 37.3453056 0.00000000 0.24328820 0.00000000 0.00000000 0.00000000 15.2107126 0.00000000 0.44259359 0.00000000 0.00000000 0.00000000 6.4368981 0.00000000 0.38049636 0.00000000 0.00000000 0.00000000 2.5843929 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.0229993 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823396 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 23.4657510 0.02654283 0.00000000 0.00000000 6.3332301 0.13802285 0.00000000 0.00000000 2.0764080 0.35327843 0.00000000 0.00000000 0.6904116 0.00000000 1.00000000 0.00000000 0.2109252 0.00000000 0.00000000 1.00000000 a 23 $ VANADIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 271348.1594400 0.00021967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 40672.0050780 0.00170386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9257.0761385 0.00887137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2622.7328773 0.03615432 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 858.5948019 0.11780891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 314.1941865 0.28802536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 124.4786213 0.00000000 0.42757917 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 50.4693993 0.00000000 0.32144231 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 12.5138469 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.3447758 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.5755631 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.6306903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0879544 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0342969 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1450.0319327 -0.00195174 0.00000000 0.00000000 0.00000000 0.00000000 343.7504988 -0.01592201 0.00000000 0.00000000 0.00000000 0.00000000 110.8252171 -0.07538526 0.00000000 0.00000000 0.00000000 0.00000000 41.8224645 0.00000000 -0.23665641 0.00000000 0.00000000 0.00000000 17.0880737 0.00000000 -0.43346920 0.00000000 0.00000000 0.00000000 7.2613219 0.00000000 -0.37433001 0.00000000 0.00000000 0.00000000 2.9458145 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1650210 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4339938 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.3603359 0.02664427 0.00000000 0.00000000 7.4542766 0.13999436 0.00000000 0.00000000 2.4632270 0.35761186 0.00000000 0.00000000 0.8249954 0.00000000 1.00000000 0.00000000 0.2526297 0.00000000 0.00000000 1.00000000 a 24 $ CHROMIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 296910.3817500 0.00021632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 44503.2979810 0.00167789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 10129.0837310 0.00873677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2869.8125395 0.03561401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 939.5285183 0.11612082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 343.8766756 0.28429366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 136.2724208 0.00000000 0.39618805 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 55.2749359 0.00000000 0.29934143 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 13.7537151 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.8893064 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.7366782 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.6761902 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0921876 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0361201 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1608.8743670 0.00193645 0.00000000 0.00000000 0.00000000 0.00000000 381.4298701 0.01583901 0.00000000 0.00000000 0.00000000 0.00000000 123.0192684 0.07535015 0.00000000 0.00000000 0.00000000 0.00000000 46.4467821 0.00000000 0.23949451 0.00000000 0.00000000 0.00000000 19.0034948 0.00000000 0.44099403 0.00000000 0.00000000 0.00000000 8.0889965 0.00000000 0.38019976 0.00000000 0.00000000 0.00000000 3.3013704 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.2877624 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4654684 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.5467337 0.03063326 0.00000000 0.00000000 7.4647941 0.15604066 0.00000000 0.00000000 2.4327524 0.37003058 0.00000000 0.00000000 0.7818782 0.00000000 1.00000000 0.00000000 0.2197738 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 323081.7447500 -0.00021859 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 48425.9871470 -0.00169554 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11021.9284210 -0.00882905 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3122.8651683 -0.03599386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1022.5702211 -0.11736441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 374.5666773 -0.28725943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 148.6501395 0.00000000 -0.38025988 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 60.3790568 0.00000000 -0.28945411 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 15.0612890 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6.4827687 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.9535131 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.7701785 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1019203 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0386197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1777.8786824 -0.00193316 0.00000000 0.00000000 0.00000000 0.00000000 421.5775418 -0.01584401 0.00000000 0.00000000 0.00000000 0.00000000 136.1133400 -0.07556898 0.00000000 0.00000000 0.00000000 0.00000000 51.5067786 0.00000000 -0.23597435 0.00000000 0.00000000 0.00000000 21.1532254 0.00000000 -0.43718792 0.00000000 0.00000000 0.00000000 9.0477144 0.00000000 -0.38024193 0.00000000 0.00000000 0.00000000 3.7308564 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.4705332 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.5439184 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 35.4248166 0.02827075 0.00000000 0.00000000 9.7813282 0.15071665 0.00000000 0.00000000 3.2670713 0.38158552 0.00000000 0.00000000 1.1028272 0.00000000 1.00000000 0.00000000 0.3374809 0.00000000 0.00000000 1.00000000 a 26 $ IRON (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 350644.1260700 0.00021930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 52557.1044770 0.00170109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11962.1576030 0.00885852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3389.2987902 0.03611937 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1109.9409814 0.11780528 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 406.7589212 0.28846626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 161.5541920 0.00000000 0.38162019 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 65.6752112 0.00000000 0.29212575 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 16.4257132 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 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0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6037630 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 38.9664424 0.02788407 0.00000000 0.00000000 10.7989709 0.14863135 0.00000000 0.00000000 3.6129748 0.36912959 0.00000000 0.00000000 1.2130286 0.00000000 1.00000000 0.00000000 0.3652398 0.00000000 0.00000000 1.00000000 a 27 $ COBALT (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 379411.7746100 -0.00021548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 56868.9343960 -0.00167144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 12943.6084620 -0.00870445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3667.4532601 -0.03549617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1201.1404591 -0.11581023 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 440.3391948 -0.28374608 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 175.0003530 0.00000000 -0.38404173 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 71.1909815 0.00000000 -0.29545416 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 17.8490079 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.7276070 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.3708061 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.9262827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1190862 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0437824 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2137.6007768 -0.00190579 0.00000000 0.00000000 0.00000000 0.00000000 506.9729217 -0.01567839 0.00000000 0.00000000 0.00000000 0.00000000 163.8752488 -0.07522963 0.00000000 0.00000000 0.00000000 0.00000000 62.1518990 0.00000000 -0.23369231 0.00000000 0.00000000 0.00000000 25.6323314 0.00000000 -0.43693103 0.00000000 0.00000000 0.00000000 11.0207390 0.00000000 -0.38210863 0.00000000 0.00000000 0.00000000 4.6024341 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.8102832 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6656922 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 42.9243728 0.02975487 0.00000000 0.00000000 11.9408096 0.15885714 0.00000000 0.00000000 4.0037210 0.38970618 0.00000000 0.00000000 1.3412567 0.00000000 0.49652611 0.00000000 0.4001124 0.00000000 0.00000000 0.32719933 a 28 $ NICKEL (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 409347.8689900 0.00021252 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 61355.8392550 0.00164849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 13964.8581280 0.00858533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3956.8598699 0.03501533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1296.0290474 0.11427673 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 475.2787652 0.28015250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 188.9883878 0.00000000 0.39246284 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 76.9287370 0.00000000 0.30331302 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 19.3318287 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.3876400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.5894343 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 1.0071375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1273257 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0461898 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2329.8384386 -0.00184142 0.00000000 0.00000000 0.00000000 0.00000000 552.6069302 -0.01517369 0.00000000 0.00000000 0.00000000 0.00000000 178.7119358 -0.07300467 0.00000000 0.00000000 0.00000000 0.00000000 67.8417508 0.00000000 -0.23224845 0.00000000 0.00000000 0.00000000 28.0280335 0.00000000 -0.43596047 0.00000000 0.00000000 0.00000000 12.0764692 0.00000000 -0.38213786 0.00000000 0.00000000 0.00000000 5.0694187 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.9911895 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.7300689 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.0883036 0.03152258 0.00000000 0.00000000 13.1440672 0.16855326 0.00000000 0.00000000 4.4158590 0.40930005 0.00000000 0.00000000 1.4769997 0.00000000 0.51501528 0.00000000 0.4372896 0.00000000 0.00000000 0.33962671 a 29 $ COPPER (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 441087.2507000 -0.00021814 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 66112.0211870 -0.00169219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 15047.0114250 -0.00881371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4263.4273084 -0.03595466 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1396.3815797 -0.11742970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 511.9605579 -0.28844267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 203.4542695 0.00000000 -0.42678899 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 82.7923370 0.00000000 -0.33044129 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 20.8542856 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 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0.00000000 0.00000000 1.00000000 0.00000000 0.7679749 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.3137437 0.03239976 0.00000000 0.00000000 13.1546884 0.16822707 0.00000000 0.00000000 4.3662886 0.38494430 0.00000000 0.00000000 1.4122066 0.00000000 1.00000000 0.00000000 0.3884071 0.00000000 0.00000000 1.00000000 a 30 $ ZINC (13s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 472745.9416400 -0.00021701 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 70858.0994840 -0.00168338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 16127.6397330 -0.00876775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4569.7614320 -0.03576876 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1496.9765379 -0.11680699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 549.2564689 -0.28670653 0.00000000 0.00000000 0.00000000 0.00000000 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Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $*********************************************************************** a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 4 2 0 13.0107010 0.01968216 0.00000000 1.9622572 0.13796524 0.00000000 0.4445380 0.47831935 0.00000000 0.1219496 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 4 2 0 38.3549367 0.02381429 0.00000000 5.7689081 0.15490907 0.00000000 1.2399407 0.46998097 0.00000000 0.2975782 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 3 $ LITHIUM (7s) -> [3s] $ S-TYPE FUNCTIONS 7 3 0 266.2778552 0.00649202 0.00000000 0.00000000 40.0697834 0.04774786 0.00000000 0.00000000 9.0559944 0.20268796 0.00000000 0.00000000 2.4503009 0.48606575 0.00000000 0.00000000 0.7220957 0.43626978 0.00000000 0.00000000 0.0528109 0.00000000 1.00000000 0.00000000 0.0209609 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (7s) -> [3s] $ S-TYPE FUNCTIONS 7 3 0 515.1861613 0.00556153 0.00000000 0.00000000 77.5110376 0.04119007 0.00000000 0.00000000 17.5524817 0.17913378 0.00000000 0.00000000 4.8028941 0.44736716 0.00000000 0.00000000 1.4516214 0.42009582 0.00000000 0.00000000 0.1328163 0.00000000 1.00000000 0.00000000 0.0458374 0.00000000 0.00000000 1.00000000 a 5 $ BORON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 839.3183009 -0.00559292 0.00000000 0.00000000 126.2646484 -0.04156552 0.00000000 0.00000000 28.6206008 -0.18299817 0.00000000 0.00000000 7.8793723 -0.46540392 0.00000000 0.00000000 2.4088857 -0.44173885 0.00000000 0.00000000 0.2510511 0.00000000 1.00000000 0.00000000 0.0836489 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.0332224 -0.03560367 0.00000000 1.2499158 -0.19895776 0.00000000 0.3387168 -0.50850203 0.00000000 0.0964156 0.00000000 1.00000000 a 6 $ CARBON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 1238.4016938 0.00545688 0.00000000 0.00000000 186.2900499 0.04063841 0.00000000 0.00000000 42.2511763 0.18025594 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3598.9736625 -0.00532593 0.00000000 0.00000000 541.3207311 -0.03981742 0.00000000 0.00000000 122.9045006 -0.17914358 0.00000000 0.00000000 34.2166170 -0.46893583 0.00000000 0.00000000 10.6505841 -0.44782538 0.00000000 0.00000000 1.3545954 0.00000000 1.00000000 0.00000000 0.4191936 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.4240538 -0.04603194 0.00000000 6.2822511 -0.23993183 0.00000000 1.6978715 -0.50871725 0.00000000 0.4330070 0.00000000 1.00000000 a 11 $ SODIUM (10s,5p) -> [4s,1p] $ S-TYPE FUNCTIONS 10 4 0 4098.2003908 -0.00585359 0.00000000 0.00000000 0.00000000 616.4937403 -0.04364716 0.00000000 0.00000000 0.00000000 139.9664400 -0.19431466 0.00000000 0.00000000 0.00000000 39.0734411 -0.48685066 0.00000000 0.00000000 0.00000000 11.9298472 -0.41881705 0.00000000 0.00000000 0.00000000 20.6599660 0.00000000 0.08594969 0.00000000 0.00000000 1.9838861 0.00000000 -0.56359144 0.00000000 0.00000000 0.6483632 0.00000000 -0.51954009 0.00000000 0.00000000 0.0524440 0.00000000 0.00000000 1.00000000 0.00000000 0.0280482 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 1 0 75.4018620 0.01543536 17.2748190 0.09973829 5.1842347 0.31209594 1.6601212 0.49295675 0.5123253 0.32420398 a 12 $ MAGNESIUM (10s,5p) -> [4s,1p] $ S-TYPE FUNCTIONS 10 4 0 4953.8339196 -0.00577790 0.00000000 0.00000000 0.00000000 745.1804415 -0.04312476 0.00000000 0.00000000 0.00000000 169.2160497 -0.19268217 0.00000000 0.00000000 0.00000000 47.3006720 -0.48641439 0.00000000 0.00000000 0.00000000 14.4613370 -0.42550894 0.00000000 0.00000000 0.00000000 24.7681748 0.00000000 0.08795697 0.00000000 0.00000000 2.4940945 0.00000000 -0.55165058 0.00000000 0.00000000 0.8780758 0.00000000 -0.53443295 0.00000000 0.00000000 0.0872128 0.00000000 0.00000000 1.00000000 0.00000000 0.0335993 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 1 0 98.0530105 -0.01448056 22.5869323 -0.09549575 6.8391510 -0.30787673 2.2332844 -0.49936293 0.7160660 -0.31503476 a 13 $ ALUMINUM (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 5887.5727030 0.00134833 0.00000000 0.00000000 0.00000000 885.6122600 0.01007158 0.00000000 0.00000000 0.00000000 201.1360490 0.04513245 0.00000000 0.00000000 0.00000000 56.2849747 0.11461268 0.00000000 0.00000000 0.00000000 17.2295512 0.10159609 0.00000000 0.00000000 0.00000000 29.3402499 0.00000000 0.06934745 0.00000000 0.00000000 3.0439630 0.00000000 -0.42528118 0.00000000 0.00000000 1.1285540 0.00000000 -0.41449832 0.00000000 0.00000000 0.1423418 0.00000000 0.00000000 1.00000000 0.00000000 0.0544002 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 145.1191881 0.00639634 0.00000000 0.00000000 33.7178948 0.04418936 0.00000000 0.00000000 10.3698631 0.15581576 0.00000000 0.00000000 3.5135616 0.28635287 0.00000000 0.00000000 1.1980050 0.22921423 0.00000000 0.00000000 0.2658301 0.00000000 1.00000000 0.00000000 0.0710034 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 6903.7118686 0.00133740 0.00000000 0.00000000 0.00000000 1038.4346419 0.00999665 0.00000000 0.00000000 0.00000000 235.8758148 0.04491017 0.00000000 0.00000000 0.00000000 66.0693852 0.11463639 0.00000000 0.00000000 0.00000000 20.2479458 0.10280064 0.00000000 0.00000000 0.00000000 34.3534817 0.00000000 0.07083729 0.00000000 0.00000000 3.6370788 0.00000000 -0.43028836 0.00000000 0.00000000 1.4002049 0.00000000 -0.41382775 0.00000000 0.00000000 0.2048441 0.00000000 0.00000000 1.00000000 0.00000000 0.0779941 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 179.8390737 0.00619167 0.00000000 0.00000000 41.9072588 0.04339943 0.00000000 0.00000000 12.9552944 0.15632019 0.00000000 0.00000000 4.4383267 0.29419997 0.00000000 0.00000000 1.5462248 0.23536824 0.00000000 0.00000000 0.3560761 0.00000000 1.00000000 0.00000000 0.1000851 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 8002.4795106 0.00575035 0.00000000 0.00000000 0.00000000 1203.6813590 0.04300763 0.00000000 0.00000000 0.00000000 273.4422703 0.19363986 0.00000000 0.00000000 0.00000000 76.6555415 0.49651693 0.00000000 0.00000000 0.00000000 23.5169274 0.44983262 0.00000000 0.00000000 0.00000000 39.7916834 0.00000000 0.09518813 0.00000000 0.00000000 4.2770343 0.00000000 -0.57649840 0.00000000 0.00000000 1.6940257 0.00000000 -0.54239584 0.00000000 0.00000000 0.2756767 0.00000000 0.00000000 1.00000000 0.00000000 0.1049559 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 219.5075582 0.00921006 0.00000000 0.00000000 51.2741550 0.06540977 0.00000000 0.00000000 15.9215959 0.24033730 0.00000000 0.00000000 5.5069913 0.46318322 0.00000000 0.00000000 1.9537719 0.37392563 0.00000000 0.00000000 0.4780340 0.00000000 1.00000000 0.00000000 0.1365795 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 9184.9303010 -0.00222944 0.00000000 0.00000000 0.00000000 1381.5105503 -0.01668303 0.00000000 0.00000000 0.00000000 313.8714758 -0.07526244 0.00000000 0.00000000 0.00000000 88.0538706 -0.19376827 0.00000000 0.00000000 0.00000000 27.0399149 -0.17718021 0.00000000 0.00000000 0.00000000 45.6487313 0.00000000 -0.10736063 0.00000000 0.00000000 4.9664522 0.00000000 0.65066293 0.00000000 0.00000000 2.0116242 0.00000000 0.59712155 0.00000000 0.00000000 0.3566108 0.00000000 0.00000000 1.00000000 0.00000000 0.1350722 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 261.9823344 -0.00927299 0.00000000 0.00000000 61.3068947 -0.06654767 0.00000000 0.00000000 19.1037299 -0.24828596 0.00000000 0.00000000 6.6567720 -0.48703847 0.00000000 0.00000000 2.3959635 -0.39337850 0.00000000 0.00000000 0.6177616 0.00000000 1.00000000 0.00000000 0.1699338 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 10449.8275660 0.00197084 0.00000000 0.00000000 0.00000000 1571.7365221 0.01475473 0.00000000 0.00000000 0.00000000 357.1206552 0.06667911 0.00000000 0.00000000 0.00000000 100.2518594 0.17228924 0.00000000 0.00000000 0.00000000 30.8127276 0.15883786 0.00000000 0.00000000 0.00000000 51.9237894 0.00000000 -0.10009299 0.00000000 0.00000000 5.7045761 0.00000000 0.60841753 0.00000000 0.00000000 2.3508377 0.00000000 0.54352153 0.00000000 0.00000000 0.4460512 0.00000000 0.00000000 1.00000000 0.00000000 0.1684886 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 307.6679057 -0.00878015 0.00000000 0.00000000 72.1020155 -0.06356336 0.00000000 0.00000000 22.5326803 -0.24016428 0.00000000 0.00000000 7.8991765 -0.47798867 0.00000000 0.00000000 2.8767268 -0.38515850 0.00000000 0.00000000 0.7745936 0.00000000 1.00000000 0.00000000 0.2103770 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 11797.1197650 0.00202145 0.00000000 0.00000000 0.00000000 1774.3522753 0.01513985 0.00000000 0.00000000 0.00000000 403.1887573 0.06852540 0.00000000 0.00000000 0.00000000 113.2493400 0.17762929 0.00000000 0.00000000 0.00000000 34.8352982 0.16496495 0.00000000 0.00000000 0.00000000 58.6147750 0.00000000 -0.10343394 0.00000000 0.00000000 6.4922045 0.00000000 0.63133366 0.00000000 0.00000000 2.7117014 0.00000000 0.54887572 0.00000000 0.00000000 0.5441297 0.00000000 0.00000000 1.00000000 0.00000000 0.2051741 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 356.2870726 -0.00873218 0.00000000 0.00000000 83.5931329 -0.06368032 0.00000000 0.00000000 26.1867040 -0.24311907 0.00000000 0.00000000 9.2257276 -0.48956070 0.00000000 0.00000000 3.3922755 -0.39229190 0.00000000 0.00000000 0.9474053 0.00000000 1.00000000 0.00000000 0.2565914 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (14s,8p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 31478.7467640 0.00398387 0.00000000 0.00000000 0.00000000 0.00000000 4726.8876066 0.03050176 0.00000000 0.00000000 0.00000000 0.00000000 1075.4345353 0.15073753 0.00000000 0.00000000 0.00000000 0.00000000 303.3981102 0.51912940 0.00000000 0.00000000 0.00000000 0.00000000 98.3271128 1.03669570 0.00000000 0.00000000 0.00000000 0.00000000 33.6362222 0.76398963 0.00000000 0.00000000 0.00000000 0.00000000 65.6392100 0.00000000 -0.28242617 0.00000000 0.00000000 0.00000000 7.3162592 0.00000000 1.69149359 0.00000000 0.00000000 0.00000000 2.8902580 0.00000000 1.29653320 0.00000000 0.00000000 0.00000000 4.5459749 0.00000000 0.00000000 -0.00763436 0.00000000 0.00000000 0.7040412 0.00000000 0.00000000 0.02563572 0.00000000 0.00000000 0.2826689 0.00000000 0.00000000 0.01660686 0.00000000 0.00000000 0.0290582 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0121116 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 361.2249215 0.02090648 0.00000000 84.6702222 0.15043642 0.00000000 26.4690882 0.55440061 0.00000000 9.2658078 1.04090100 0.00000000 3.3423388 0.67825341 0.00000000 1.5100876 0.00000000 0.75248191 0.5656838 0.00000000 1.37085850 0.2081701 0.00000000 0.66047633 a 20 $ CALCIUM (14s,8p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 35138.7139290 0.00394825 0.00000000 0.00000000 0.00000000 0.00000000 5276.4111348 0.03023424 0.00000000 0.00000000 0.00000000 0.00000000 1200.4692589 0.14952020 0.00000000 0.00000000 0.00000000 0.00000000 338.7181054 0.51597346 0.00000000 0.00000000 0.00000000 0.00000000 109.8538592 1.03395103 0.00000000 0.00000000 0.00000000 0.00000000 37.6088803 0.76937934 0.00000000 0.00000000 0.00000000 0.00000000 73.1079776 0.00000000 -0.28268525 0.00000000 0.00000000 0.00000000 8.2407706 0.00000000 1.67960921 0.00000000 0.00000000 0.00000000 3.2959813 0.00000000 1.28037660 0.00000000 0.00000000 0.00000000 5.2341801 0.00000000 0.00000000 -0.00768686 0.00000000 0.00000000 0.8418722 0.00000000 0.00000000 0.02538238 0.00000000 0.00000000 0.3651029 0.00000000 0.00000000 0.01651217 0.00000000 0.00000000 0.0512224 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0198251 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 413.1131389 0.02032714 0.00000000 96.9357862 0.14730276 0.00000000 30.3721547 0.54887167 0.00000000 10.6847768 1.04406598 0.00000000 3.8821258 0.68653491 0.00000000 1.7993016 0.00000000 0.75410247 0.6918906 0.00000000 1.34092966 0.2636402 0.00000000 0.56391989 a 21 $ SCANDIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 38956.0818040 0.00392932 0.00000000 0.00000000 0.00000000 0.00000000 5849.5733637 0.03009322 0.00000000 0.00000000 0.00000000 0.00000000 1330.8813154 0.14890371 0.00000000 0.00000000 0.00000000 0.00000000 375.5553417 0.51464283 0.00000000 0.00000000 0.00000000 0.00000000 121.8726137 1.03377081 0.00000000 0.00000000 0.00000000 0.00000000 41.7602437 0.77436852 0.00000000 0.00000000 0.00000000 0.00000000 81.0606340 0.00000000 -0.28318552 0.00000000 0.00000000 0.00000000 9.2059824 0.00000000 1.67708070 0.00000000 0.00000000 0.00000000 3.7063216 0.00000000 1.25947337 0.00000000 0.00000000 0.00000000 5.9888910 0.00000000 0.00000000 -0.00778214 0.00000000 0.00000000 0.9736343 0.00000000 0.00000000 0.02549969 0.00000000 0.00000000 0.4204102 0.00000000 0.00000000 0.01619156 0.00000000 0.00000000 0.0594406 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0228978 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 466.3148126 0.01998430 0.00000000 109.5121710 0.14561043 0.00000000 34.3759218 0.54687466 0.00000000 12.1420970 1.04790060 0.00000000 4.4336768 0.68894890 0.00000000 2.0971292 0.00000000 0.75619215 0.8097761 0.00000000 1.31782122 0.3083405 0.00000000 0.54312268 $ D-TYPE FUNCTIONS 5 2 0 19.2403349 0.02703908 0.00000000 5.1178996 0.13803685 0.00000000 1.6554279 0.34869086 0.00000000 0.5401636 0.48594186 0.00000000 0.1621121 0.00000000 0.34374449 a 22 $ TITANIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 42961.5121850 0.00391276 0.00000000 0.00000000 0.00000000 0.00000000 6450.9759169 0.02996982 0.00000000 0.00000000 0.00000000 0.00000000 1467.7210915 0.14836353 0.00000000 0.00000000 0.00000000 0.00000000 414.2099735 0.51347285 0.00000000 0.00000000 0.00000000 0.00000000 134.4871584 1.03353655 0.00000000 0.00000000 0.00000000 0.00000000 46.1222098 0.77854234 0.00000000 0.00000000 0.00000000 0.00000000 89.4477625 0.00000000 -0.28385401 0.00000000 0.00000000 0.00000000 10.2233461 0.00000000 1.67727853 0.00000000 0.00000000 0.00000000 4.1353774 0.00000000 1.24119285 0.00000000 0.00000000 0.00000000 6.7896181 0.00000000 0.00000000 -0.00784000 0.00000000 0.00000000 1.1106731 0.00000000 0.00000000 0.02549549 0.00000000 0.00000000 0.4756598 0.00000000 0.00000000 0.01606117 0.00000000 0.00000000 0.0659870 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0252103 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 522.0368478 0.01975418 0.00000000 122.6864949 0.14460678 0.00000000 38.5729036 0.54669004 0.00000000 13.6721693 1.05316475 0.00000000 5.0118529 0.69111213 0.00000000 2.4131928 0.00000000 0.75803437 0.9325227 0.00000000 1.30362414 0.3542906 0.00000000 0.53638653 $ D-TYPE FUNCTIONS 5 2 0 23.4651260 0.02653638 0.00000000 6.3332594 0.13796454 0.00000000 2.0766490 0.35312644 0.00000000 0.6902736 0.48647124 0.00000000 0.2108874 0.00000000 0.33026314 a 23 $ VANADIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 47160.3760600 0.00144987 0.00000000 0.00000000 0.00000000 0.00000000 7081.4110871 0.01110644 0.00000000 0.00000000 0.00000000 0.00000000 1611.1621223 0.05500542 0.00000000 0.00000000 0.00000000 0.00000000 454.7294055 0.19060253 0.00000000 0.00000000 0.00000000 0.00000000 147.7132121 0.38435023 0.00000000 0.00000000 0.00000000 0.00000000 50.6995390 0.29095547 0.00000000 0.00000000 0.00000000 0.00000000 98.2624927 0.00000000 -0.10942338 0.00000000 0.00000000 0.00000000 11.2942931 0.00000000 0.64539490 0.00000000 0.00000000 0.00000000 4.5853360 0.00000000 0.47117881 0.00000000 0.00000000 0.00000000 7.6359690 0.00000000 0.00000000 -0.22454949 0.00000000 0.00000000 1.2539837 0.00000000 0.00000000 0.72594853 0.00000000 0.00000000 0.5327194 0.00000000 0.00000000 0.45560583 0.00000000 0.00000000 0.0722462 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0273581 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 580.5504499 0.00973151 0.00000000 136.5234113 0.07153124 0.00000000 42.9839588 0.27197688 0.00000000 15.2827988 0.52618989 0.00000000 5.6202495 0.34452533 0.00000000 2.7485386 0.00000000 0.34040396 1.0618550 0.00000000 0.57983996 0.4023552 0.00000000 0.23911643 $ D-TYPE FUNCTIONS 5 2 0 27.3584340 0.02664193 0.00000000 7.4540604 0.13995312 0.00000000 2.4633918 0.35751067 0.00000000 0.8248093 0.48488354 0.00000000 0.2525790 0.00000000 0.32332845 a 24 $ CHROMIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 51528.0863490 0.00144058 0.00000000 0.00000000 0.00000000 0.00000000 7737.2103487 0.01103620 0.00000000 0.00000000 0.00000000 0.00000000 1760.3748470 0.05467665 0.00000000 0.00000000 0.00000000 0.00000000 496.8770654 0.18965038 0.00000000 0.00000000 0.00000000 0.00000000 161.4652060 0.38295413 0.00000000 0.00000000 0.00000000 0.00000000 55.4663523 0.29090051 0.00000000 0.00000000 0.00000000 0.00000000 107.5473300 0.00000000 -0.10932281 0.00000000 0.00000000 0.00000000 12.4086719 0.00000000 0.64472599 0.00000000 0.00000000 0.00000000 5.0423629 0.00000000 0.46262713 0.00000000 0.00000000 0.00000000 8.5461640 0.00000000 0.00000000 -0.22711013 0.00000000 0.00000000 1.3900441 0.00000000 0.00000000 0.73301528 0.00000000 0.00000000 0.5606660 0.00000000 0.00000000 0.44225565 0.00000000 0.00000000 0.0714837 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282507 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 640.4853610 0.00961267 0.00000000 150.6971119 0.07088983 0.00000000 47.5037553 0.27065259 0.00000000 16.9341202 0.52437343 0.00000000 6.2409681 0.34107995 0.00000000 3.0885463 0.00000000 0.33973987 1.1791048 0.00000000 0.57272063 0.4336977 0.00000000 0.24582728 $ D-TYPE FUNCTIONS 5 2 0 27.5594794 0.03061249 0.00000000 7.4687020 0.15593271 0.00000000 2.4345904 0.36984421 0.00000000 0.7824475 0.47071118 0.00000000 0.2199577 0.00000000 0.33941650 a 25 $ MANGANESE (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 56137.0090370 0.00143213 0.00000000 0.00000000 0.00000000 0.00000000 8429.2063943 0.01097251 0.00000000 0.00000000 0.00000000 0.00000000 1917.8277233 0.05438247 0.00000000 0.00000000 0.00000000 0.00000000 541.3623020 0.18884335 0.00000000 0.00000000 0.00000000 0.00000000 176.0006914 0.38198025 0.00000000 0.00000000 0.00000000 0.00000000 60.5004770 0.29156773 0.00000000 0.00000000 0.00000000 0.00000000 117.1728288 0.00000000 -0.10933661 0.00000000 0.00000000 0.00000000 13.5969734 0.00000000 0.64305039 0.00000000 0.00000000 0.00000000 5.5483996 0.00000000 0.45848971 0.00000000 0.00000000 0.00000000 9.4662854 0.00000000 0.00000000 -0.22538977 0.00000000 0.00000000 1.5595006 0.00000000 0.00000000 0.72307759 0.00000000 0.00000000 0.6523021 0.00000000 0.00000000 0.45300722 0.00000000 0.00000000 0.0840037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0312561 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 706.0049754 0.00950555 0.00000000 166.1972882 0.07035627 0.00000000 52.4520619 0.27005557 0.00000000 18.7469329 0.52574345 0.00000000 6.9282992 0.34254033 0.00000000 3.4772205 0.00000000 0.33994074 1.3406906 0.00000000 0.57203836 0.5049880 0.00000000 0.23847606 $ D-TYPE FUNCTIONS 5 2 0 35.4232649 0.02698530 0.00000000 9.7814221 0.14383459 0.00000000 3.2673489 0.36418958 0.00000000 1.1026472 0.48152671 0.00000000 0.3374321 0.00000000 0.31458754 a 26 $ IRON (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 60923.6406430 0.00143023 0.00000000 0.00000000 0.00000000 0.00000000 9147.8893982 0.01095879 0.00000000 0.00000000 0.00000000 0.00000000 2081.3505927 0.05433255 0.00000000 0.00000000 0.00000000 0.00000000 587.5597707 0.18884995 0.00000000 0.00000000 0.00000000 0.00000000 191.0904399 0.38253070 0.00000000 0.00000000 0.00000000 0.00000000 65.7327301 0.29308336 0.00000000 0.00000000 0.00000000 0.00000000 127.2589193 0.00000000 -0.10964565 0.00000000 0.00000000 0.00000000 14.8309130 0.00000000 0.64387631 0.00000000 0.00000000 0.00000000 6.0653307 0.00000000 0.45472347 0.00000000 0.00000000 0.00000000 10.4499437 0.00000000 0.00000000 -0.22539640 0.00000000 0.00000000 1.7245228 0.00000000 0.00000000 0.72164398 0.00000000 0.00000000 0.7177218 0.00000000 0.00000000 0.44985493 0.00000000 0.00000000 0.0914498 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0337067 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 773.4375099 0.00943257 0.00000000 182.1514971 0.07002962 0.00000000 57.5472728 0.26993652 0.00000000 20.6149889 0.52700011 0.00000000 7.6348558 0.34284148 0.00000000 3.8719328 0.00000000 0.33974403 1.4924724 0.00000000 0.56842594 0.5606128 0.00000000 0.23649366 $ D-TYPE FUNCTIONS 5 2 0 38.9681334 0.02787966 0.00000000 10.8000671 0.14858320 0.00000000 3.6136458 0.36905479 0.00000000 1.2129968 0.47745101 0.00000000 0.3652439 0.00000000 0.31418142 a 27 $ COBALT (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 65902.2082570 0.00142846 0.00000000 0.00000000 0.00000000 0.00000000 9895.3896027 0.01094607 0.00000000 0.00000000 0.00000000 0.00000000 2251.4305789 0.05428595 0.00000000 0.00000000 0.00000000 0.00000000 635.6109708 0.18885179 0.00000000 0.00000000 0.00000000 0.00000000 206.7882068 0.38301635 0.00000000 0.00000000 0.00000000 0.00000000 71.1792430 0.29443551 0.00000000 0.00000000 0.00000000 0.00000000 137.7726804 0.00000000 -0.10990222 0.00000000 0.00000000 0.00000000 16.1180792 0.00000000 0.64455537 0.00000000 0.00000000 0.00000000 6.6030328 0.00000000 0.45116788 0.00000000 0.00000000 0.00000000 11.4799158 0.00000000 0.00000000 -0.22593847 0.00000000 0.00000000 1.8956426 0.00000000 0.00000000 0.72231409 0.00000000 0.00000000 0.7846623 0.00000000 0.00000000 0.44903812 0.00000000 0.00000000 0.0984258 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0359457 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 843.6435858 0.00938661 0.00000000 198.7638699 0.06988021 0.00000000 62.8549631 0.27037070 0.00000000 22.5628423 0.52904787 0.00000000 8.3713209 0.34357030 0.00000000 4.2858720 0.00000000 0.34027999 1.6508042 0.00000000 0.56693392 0.6183423 0.00000000 0.23617980 $ D-TYPE FUNCTIONS 5 2 0 42.9278676 0.02848779 0.00000000 11.9425331 0.15206951 0.00000000 4.0046496 0.37310914 0.00000000 1.3413194 0.47549838 0.00000000 0.4001501 0.00000000 0.31346831 a 28 $ NICKEL (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 71074.8032110 0.00142604 0.00000000 0.00000000 0.00000000 0.00000000 10672.0209410 0.01092824 0.00000000 0.00000000 0.00000000 0.00000000 2428.1389007 0.05421263 0.00000000 0.00000000 0.00000000 0.00000000 685.5359515 0.18874769 0.00000000 0.00000000 0.00000000 0.00000000 223.1007286 0.38324617 0.00000000 0.00000000 0.00000000 0.00000000 76.8420140 0.29550637 0.00000000 0.00000000 0.00000000 0.00000000 148.7112202 0.00000000 -0.11014443 0.00000000 0.00000000 0.00000000 17.4591550 0.00000000 0.64521427 0.00000000 0.00000000 0.00000000 7.1625281 0.00000000 0.44797838 0.00000000 0.00000000 0.00000000 12.5561371 0.00000000 0.00000000 -0.22645403 0.00000000 0.00000000 2.0735740 0.00000000 0.00000000 0.72320959 0.00000000 0.00000000 0.8538264 0.00000000 0.00000000 0.44868026 0.00000000 0.00000000 0.1053677 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0381341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 916.7360866 0.00934396 0.00000000 216.0613991 0.06973737 0.00000000 68.3839148 0.27073495 0.00000000 24.5938440 0.53078302 0.00000000 9.1392960 0.34410229 0.00000000 4.7193372 0.00000000 0.34076082 1.8161849 0.00000000 0.56580170 0.6784075 0.00000000 0.23616717 $ D-TYPE FUNCTIONS 5 2 0 47.0938321 0.02898232 0.00000000 13.1464640 0.15494996 0.00000000 4.4170549 0.37633115 0.00000000 1.4771565 0.47365096 0.00000000 0.4373592 0.00000000 0.31247838 a 29 $ COPPER (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 76381.3480560 0.00143361 0.00000000 0.00000000 0.00000000 0.00000000 11468.7774990 0.01098675 0.00000000 0.00000000 0.00000000 0.00000000 2609.4246495 0.05451365 0.00000000 0.00000000 0.00000000 0.00000000 736.7503310 0.18990128 0.00000000 0.00000000 0.00000000 0.00000000 239.8241996 0.38581959 0.00000000 0.00000000 0.00000000 0.00000000 82.6568293 0.29790607 0.00000000 0.00000000 0.00000000 0.00000000 160.1354420 0.00000000 -0.11146779 0.00000000 0.00000000 0.00000000 18.8341777 0.00000000 0.65349301 0.00000000 0.00000000 0.00000000 7.7176596 0.00000000 0.44770534 0.00000000 0.00000000 0.00000000 13.7108467 0.00000000 0.00000000 -0.22870911 0.00000000 0.00000000 2.2349896 0.00000000 0.00000000 0.73464423 0.00000000 0.00000000 0.8781836 0.00000000 0.00000000 0.43273071 0.00000000 0.00000000 0.0871875 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0329691 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 991.2407578 0.00938785 0.00000000 233.6937612 0.07020828 0.00000000 74.0209309 0.27323522 0.00000000 26.6649674 0.53580793 0.00000000 9.9192087 0.34575795 0.00000000 5.1519554 0.00000000 0.34229108 1.9638206 0.00000000 0.56456592 0.7156010 0.00000000 0.24078584 $ D-TYPE FUNCTIONS 5 2 0 47.3350496 0.03237555 0.00000000 13.1616661 0.16810219 0.00000000 4.3693777 0.38477708 0.00000000 1.4132925 0.46147880 0.00000000 0.3887800 0.00000000 0.32388873 a 30 $ ZINC (13s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 82000.7116290 0.00142108 0.00000000 0.00000000 0.00000000 0.00000000 12312.4717770 0.01089150 0.00000000 0.00000000 0.00000000 0.00000000 2801.3944193 0.05405719 0.00000000 0.00000000 0.00000000 0.00000000 790.9942430 0.18847464 0.00000000 0.00000000 0.00000000 0.00000000 257.5655108 0.38346549 0.00000000 0.00000000 0.00000000 0.00000000 88.8149334 0.29723794 0.00000000 0.00000000 0.00000000 0.00000000 171.8635372 0.00000000 -0.11051850 0.00000000 0.00000000 0.00000000 20.3025348 0.00000000 0.64607717 0.00000000 0.00000000 0.00000000 8.3464123 0.00000000 0.44220117 0.00000000 0.00000000 0.00000000 14.8475369 0.00000000 0.00000000 -0.22705309 0.00000000 0.00000000 2.4495030 0.00000000 0.00000000 0.72433218 0.00000000 0.00000000 0.9984582 0.00000000 0.00000000 0.44836496 0.00000000 0.00000000 0.1189131 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0422974 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 1071.5185372 0.00927678 0.00000000 252.6971215 0.06954115 0.00000000 80.1008291 0.27156773 0.00000000 28.9033932 0.53401356 0.00000000 10.7688999 0.34501323 0.00000000 5.6446213 0.00000000 0.34129600 2.1678291 0.00000000 0.56390522 0.8054090 0.00000000 0.23676110 $ D-TYPE FUNCTIONS 5 2 0 56.0889392 0.02958887 0.00000000 15.7519089 0.15872571 0.00000000 5.3115812 0.37976229 0.00000000 1.7737905 0.46898959 0.00000000 0.5197558 0.00000000 0.30907149 a 31 $ GALLIUM (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 87842.126296 0.00142716 0.00000000 0.00000000 0.00000000 0.00000000 13189.496402 0.01093889 0.00000000 0.00000000 0.00000000 0.00000000 3000.9482141 0.05430820 0.00000000 0.00000000 0.00000000 0.00000000 847.38425966 0.18951056 0.00000000 0.00000000 0.00000000 0.00000000 276.00980642 0.38615186 0.00000000 0.00000000 0.00000000 0.00000000 95.216672071 0.30051083 0.00000000 0.00000000 0.00000000 0.00000000 184.00703968 0.00000000 -0.11124462 0.00000000 0.00000000 0.00000000 21.827051433 0.00000000 0.64831323 0.00000000 0.00000000 0.00000000 9.0026963761 0.00000000 0.44358384 0.00000000 0.00000000 0.00000000 16.033176938 0.00000000 0.00000000 -0.23014300 0.00000000 0.00000000 2.6707724878 0.00000000 0.00000000 0.72946862 0.00000000 0.00000000 1.1252834170 0.00000000 0.00000000 0.46214977 0.00000000 0.00000000 .15967608829 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .05764304475 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1167.2665844 0.00909740 0.00000000 0.00000000 0.00000000 275.38062789 0.06845627 0.00000000 0.00000000 0.00000000 87.375073070 0.26922294 0.00000000 0.00000000 0.00000000 31.597254670 0.53507898 0.00000000 0.00000000 0.00000000 11.824122798 0.35279063 0.00000000 0.00000000 0.00000000 6.2881845133 0.00000000 0.33938245 0.00000000 0.00000000 2.5199853240 0.00000000 0.56871948 0.00000000 0.00000000 1.0169726306 0.00000000 0.27717695 0.00000000 0.00000000 .24748373604 0.00000000 0.00000000 1.00000000 0.00000000 .06668529416 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 65.354237674 0.02737015 0.00000000 18.504656747 0.15099464 0.00000000 6.3179620632 0.37485329 0.00000000 2.1641389426 0.47510607 0.00000000 .66693092754 0.00000000 0.29843287 a 32 $ GERMANIUM (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 93889.836642 0.00142340 0.00000000 0.00000000 0.00000000 0.00000000 14097.497528 0.01091080 0.00000000 0.00000000 0.00000000 0.00000000 3207.5477309 0.05418371 0.00000000 0.00000000 0.00000000 0.00000000 905.76727269 0.18922820 0.00000000 0.00000000 0.00000000 0.00000000 295.11014693 0.38612847 0.00000000 0.00000000 0.00000000 0.00000000 101.84713141 0.30164051 0.00000000 0.00000000 0.00000000 0.00000000 196.56719662 0.00000000 -0.11118771 0.00000000 0.00000000 0.00000000 23.405292522 0.00000000 0.64616007 0.00000000 0.00000000 0.00000000 9.6839116702 0.00000000 0.44188905 0.00000000 0.00000000 0.00000000 17.269736544 0.00000000 0.00000000 -0.23027421 0.00000000 0.00000000 2.8964622160 0.00000000 0.00000000 0.73017169 0.00000000 0.00000000 1.2553621412 0.00000000 0.00000000 0.46197222 0.00000000 0.00000000 .20213081492 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .07386791098 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1259.2085995 0.00901155 0.00000000 0.00000000 0.00000000 297.15626382 0.06798684 0.00000000 0.00000000 0.00000000 94.353387522 0.26853856 0.00000000 0.00000000 0.00000000 34.176329677 0.53659649 0.00000000 0.00000000 0.00000000 12.816139615 0.35633515 0.00000000 0.00000000 0.00000000 6.8471029784 0.00000000 0.33900693 0.00000000 0.00000000 2.7717363939 0.00000000 0.56809365 0.00000000 0.00000000 1.1458418175 0.00000000 0.27246540 0.00000000 0.00000000 .30679631536 0.00000000 0.00000000 1.00000000 0.00000000 .08928364412 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 74.782168177 0.02575586 0.00000000 21.310849759 0.14536816 0.00000000 7.3464792363 0.37134210 0.00000000 2.5656271395 0.48002998 0.00000000 0.8198177307 0.00000000 0.28978791 a 33 $ ARSENIC (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 100146.5255400 0.00142583 0.00000000 0.00000000 0.00000000 0.00000000 15036.8617110 0.01093018 0.00000000 0.00000000 0.00000000 0.00000000 3421.2902833 0.05429417 0.00000000 0.00000000 0.00000000 0.00000000 966.1696572 0.18976078 0.00000000 0.00000000 0.00000000 0.00000000 314.8739403 0.38775195 0.00000000 0.00000000 0.00000000 0.00000000 108.7082379 0.30402812 0.00000000 0.00000000 0.00000000 0.00000000 209.5423895 0.00000000 -0.11162094 0.00000000 0.00000000 0.00000000 25.0382211 0.00000000 0.64697608 0.00000000 0.00000000 0.00000000 10.3909643 0.00000000 0.44223609 0.00000000 0.00000000 0.00000000 18.5550901 0.00000000 0.00000000 -0.22994191 0.00000000 0.00000000 3.1281217 0.00000000 0.00000000 0.73319108 0.00000000 0.00000000 1.3884885 0.00000000 0.00000000 0.45533654 0.00000000 0.00000000 0.2471436 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0914294 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1355.6443507 0.00891825 0.00000000 0.00000000 0.00000000 319.9992927 0.06745475 0.00000000 0.00000000 0.00000000 101.6773409 0.26759772 0.00000000 0.00000000 0.00000000 36.8863238 0.53776845 0.00000000 0.00000000 0.00000000 13.8611159 0.35992570 0.00000000 0.00000000 0.00000000 7.4260667 0.00000000 0.34036850 0.00000000 0.00000000 3.0316247 0.00000000 0.57030149 0.00000000 0.00000000 1.2783078 0.00000000 0.26606170 0.00000000 0.00000000 0.3756850 0.00000000 0.00000000 1.00000000 0.00000000 0.1139481 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 84.4455145 0.02451840 0.00000000 24.1904161 0.14107455 0.00000000 8.4045015 0.36875229 0.00000000 2.9808971 0.48409561 0.00000000 0.9790924 0.00000000 0.28250269 a 34 $ SELENIUM (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 106612.2002700 0.00142749 0.00000000 0.00000000 0.00000000 0.00000000 16007.6047010 0.01094353 0.00000000 0.00000000 0.00000000 0.00000000 3642.1699707 0.05437417 0.00000000 0.00000000 0.00000000 0.00000000 1028.5912993 0.19018093 0.00000000 0.00000000 0.00000000 0.00000000 335.3029889 0.38913022 0.00000000 0.00000000 0.00000000 0.00000000 115.8012915 0.30620207 0.00000000 0.00000000 0.00000000 0.00000000 222.9332502 0.00000000 -0.11198808 0.00000000 0.00000000 0.00000000 26.7262579 0.00000000 0.64752124 0.00000000 0.00000000 0.00000000 11.1245019 0.00000000 0.44241977 0.00000000 0.00000000 0.00000000 19.8885201 0.00000000 0.00000000 -0.22857228 0.00000000 0.00000000 3.3668474 0.00000000 0.00000000 0.73591360 0.00000000 0.00000000 1.5249278 0.00000000 0.00000000 0.44330200 0.00000000 0.00000000 0.2963004 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1100929 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1455.9068120 0.00882036 0.00000000 0.00000000 0.00000000 343.7510183 0.06687585 0.00000000 0.00000000 0.00000000 109.2955496 0.26640578 0.00000000 0.00000000 0.00000000 39.7077110 0.53834928 0.00000000 0.00000000 0.00000000 14.9501852 0.36303282 0.00000000 0.00000000 0.00000000 8.0208962 0.00000000 0.34153807 0.00000000 0.00000000 3.2934650 0.00000000 0.57257907 0.00000000 0.00000000 1.4058602 0.00000000 0.25549813 0.00000000 0.00000000 0.4507612 0.00000000 0.00000000 1.00000000 0.00000000 0.1335341 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 94.4940240 0.02349010 0.00000000 27.1881853 0.13747736 0.00000000 9.5091567 0.36649929 0.00000000 3.4170517 0.48750990 0.00000000 1.1479590 0.00000000 0.27657943 a 35 $ BROMINE (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 113286.3877600 0.00142830 0.00000000 0.00000000 0.00000000 0.00000000 17009.6263030 0.01095042 0.00000000 0.00000000 0.00000000 0.00000000 3870.1842567 0.05442101 0.00000000 0.00000000 0.00000000 0.00000000 1093.0357227 0.19047908 0.00000000 0.00000000 0.00000000 0.00000000 356.3972180 0.39024643 0.00000000 0.00000000 0.00000000 0.00000000 123.1253964 0.30814433 0.00000000 0.00000000 0.00000000 0.00000000 236.7408401 0.00000000 -0.11228066 0.00000000 0.00000000 0.00000000 28.4686611 0.00000000 0.64775962 0.00000000 0.00000000 0.00000000 11.8834437 0.00000000 0.44235576 0.00000000 0.00000000 0.00000000 21.2696333 0.00000000 0.00000000 -0.22642576 0.00000000 0.00000000 3.6129227 0.00000000 0.00000000 0.73823712 0.00000000 0.00000000 1.6626649 0.00000000 0.00000000 0.42683869 0.00000000 0.00000000 0.3482379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1301903 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1560.2801881 0.00871667 0.00000000 0.00000000 0.00000000 368.4785920 0.06624364 0.00000000 0.00000000 0.00000000 117.2297885 0.26495610 0.00000000 0.00000000 0.00000000 42.6489092 0.53839161 0.00000000 0.00000000 0.00000000 16.0872251 0.36579388 0.00000000 0.00000000 0.00000000 8.6352810 0.00000000 0.34248787 0.00000000 0.00000000 3.5613666 0.00000000 0.57500678 0.00000000 0.00000000 1.5292627 0.00000000 0.24330394 0.00000000 0.00000000 0.5306429 0.00000000 0.00000000 1.00000000 0.00000000 0.1570276 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 104.8551864 0.02265015 0.00000000 30.2811437 0.13455483 0.00000000 10.6513943 0.36474455 0.00000000 3.8699456 0.49044587 0.00000000 1.3240877 0.00000000 0.27137289 a 36 $ KRYPTON (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 120165.6487500 0.00142942 0.00000000 0.00000000 0.00000000 0.00000000 18042.5001690 0.01095960 0.00000000 0.00000000 0.00000000 0.00000000 4105.1800388 0.05447965 0.00000000 0.00000000 0.00000000 0.00000000 1159.4447248 0.19081239 0.00000000 0.00000000 0.00000000 0.00000000 378.1381035 0.39140446 0.00000000 0.00000000 0.00000000 0.00000000 130.6761005 0.31007347 0.00000000 0.00000000 0.00000000 0.00000000 250.9637335 0.00000000 -0.11258604 0.00000000 0.00000000 0.00000000 30.2659304 0.00000000 0.64816323 0.00000000 0.00000000 0.00000000 12.6681108 0.00000000 0.44240239 0.00000000 0.00000000 0.00000000 22.6979401 0.00000000 0.00000000 -0.22391965 0.00000000 0.00000000 3.8673017 0.00000000 0.00000000 0.74060953 0.00000000 0.00000000 1.8013707 0.00000000 0.00000000 0.40803658 0.00000000 0.00000000 0.4030864 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1517053 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1668.5736623 0.00862150 0.00000000 0.00000000 0.00000000 394.1386280 0.06566551 0.00000000 0.00000000 0.00000000 125.4664485 0.26366577 0.00000000 0.00000000 0.00000000 45.7049927 0.53867659 0.00000000 0.00000000 0.00000000 17.2701332 0.36865168 0.00000000 0.00000000 0.00000000 9.2699488 0.00000000 0.34346189 0.00000000 0.00000000 3.8364618 0.00000000 0.57784776 0.00000000 0.00000000 1.6467163 0.00000000 0.23075615 0.00000000 0.00000000 0.6147969 0.00000000 0.00000000 1.00000000 0.00000000 0.1831947 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 115.5586860 0.02194549 0.00000000 33.4779859 0.13211213 0.00000000 11.8344502 0.36333307 0.00000000 4.3408255 0.49300484 0.00000000 1.5079273 0.00000000 0.26676859 $END OF BASIS ergo-3.8/basis/3-21++G0000755000175000017500000004721513427502153011122 00000000000000$ Basis = 3-21++G $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) $ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, $ J. Am. Chem. Soc. 104, 2797 (1983). $ K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). $ Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). $ Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. $ E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) $ $ DIFFUSE FUNCTIONS $ Elements Reference $ -------- ---------- $ H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 $ (1983). $ a 1 $ HYDROGEN (3s) -> [2s] $ HYDROGEN (Diffuse s) $ S-TYPE FUNCTIONS 4 3 0 5.4471780 0.15628500 0.00000000 0.00000000 0.8245470 0.90469100 0.00000000 0.00000000 0.1831920 0.00000000 1.00000000 0.00000000 0.0360000 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 13.6267000 0.17523000 0.00000000 1.9993500 0.89348300 0.00000000 0.3829930 0.00000000 1.00000000 a 3 $ LITHIUM (6s,3p) -> [3s,2p] $ LITHIUM (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 36.8382000 0.06966860 0.00000000 0.00000000 0.00000000 5.4817200 0.38134600 0.00000000 0.00000000 0.00000000 1.1132700 0.68170200 0.00000000 0.00000000 0.00000000 0.5402050 0.00000000 -0.26312700 0.00000000 0.00000000 0.1022550 0.00000000 1.14339000 0.00000000 0.00000000 0.0285650 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 0.5402050 0.16154600 0.00000000 0.00000000 0.1022550 0.91566300 0.00000000 0.00000000 0.0285650 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (6s,3p) -> [3s,2p] $ BERYLLIUM (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 71.8876000 0.06442630 0.00000000 0.00000000 0.00000000 10.7289000 0.36609600 0.00000000 0.00000000 0.00000000 2.2220500 0.69593400 0.00000000 0.00000000 0.00000000 1.2954800 0.00000000 -0.42106400 0.00000000 0.00000000 0.2688810 0.00000000 1.22407000 0.00000000 0.00000000 0.0773500 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 1.2954800 0.20513200 0.00000000 0.00000000 0.2688810 0.88252800 0.00000000 0.00000000 0.0773500 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (6s,3p) -> [3s,2p] $ BORON (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 116.4340000 0.06296050 0.00000000 0.00000000 0.00000000 17.4314000 0.36330400 0.00000000 0.00000000 0.00000000 3.6801600 0.69725500 0.00000000 0.00000000 0.00000000 2.2818700 0.00000000 -0.36866200 0.00000000 0.00000000 0.4652480 0.00000000 1.19944000 0.00000000 0.00000000 0.1243280 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 2.2818700 0.23115200 0.00000000 0.00000000 0.4652480 0.86676400 0.00000000 0.00000000 0.1243280 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (6s,3p) -> [3s,2p] $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 172.2560000 0.06176690 0.00000000 0.00000000 0.00000000 25.9109000 0.35879400 0.00000000 0.00000000 0.00000000 5.5333500 0.70071300 0.00000000 0.00000000 0.00000000 3.6649800 0.00000000 -0.39589700 0.00000000 0.00000000 0.7705450 0.00000000 1.21584000 0.00000000 0.00000000 0.1958570 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 3.6649800 0.23646000 0.00000000 0.00000000 0.7705450 0.86061900 0.00000000 0.00000000 0.1958570 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (6s,3p) -> [3s,2p] $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 242.7660000 0.05986570 0.00000000 0.00000000 0.00000000 36.4851000 0.35295500 0.00000000 0.00000000 0.00000000 7.8144900 0.70651300 0.00000000 0.00000000 0.00000000 5.4252200 0.00000000 -0.41330100 0.00000000 0.00000000 1.1491500 0.00000000 1.22442000 0.00000000 0.00000000 0.2832050 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 5.4252200 0.23797200 0.00000000 0.00000000 1.1491500 0.85895300 0.00000000 0.00000000 0.2832050 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (6s,3p) -> [3s,2p] $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 322.0370000 0.05923940 0.00000000 0.00000000 0.00000000 48.4308000 0.35150000 0.00000000 0.00000000 0.00000000 10.4206000 0.70765800 0.00000000 0.00000000 0.00000000 7.4029400 0.00000000 -0.40445300 0.00000000 0.00000000 1.5762000 0.00000000 1.22156000 0.00000000 0.00000000 0.3736840 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 7.4029400 0.24458600 0.00000000 0.00000000 1.5762000 0.85395500 0.00000000 0.00000000 0.3736840 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (6s,3p) -> [3s,2p] $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 413.8010000 0.05854830 0.00000000 0.00000000 0.00000000 62.2446000 0.34930800 0.00000000 0.00000000 0.00000000 13.4340000 0.70963200 0.00000000 0.00000000 0.00000000 9.7775900 0.00000000 -0.40732700 0.00000000 0.00000000 2.0861700 0.00000000 1.22314000 0.00000000 0.00000000 0.4823830 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 9.7775900 0.24668000 0.00000000 0.00000000 2.0861700 0.85232100 0.00000000 0.00000000 0.4823830 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (6s,3p) -> [3s,2p] $ NEON (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 515.7240000 0.05814300 0.00000000 0.00000000 0.00000000 77.6538000 0.34795100 0.00000000 0.00000000 0.00000000 16.8136000 0.71071400 0.00000000 0.00000000 0.00000000 12.4830000 0.00000000 -0.40992200 0.00000000 0.00000000 2.6645100 0.00000000 1.22431000 0.00000000 0.00000000 0.6062500 0.00000000 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 12.4830000 0.24746000 0.00000000 0.00000000 2.6645100 0.85174300 0.00000000 0.00000000 0.6062500 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (9s,6p) -> [4s,3p] $ SODIUM (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 547.6130000 0.06749110 0.00000000 0.00000000 0.00000000 0.00000000 82.0678000 0.39350500 0.00000000 0.00000000 0.00000000 0.00000000 17.6917000 0.66560500 0.00000000 0.00000000 0.00000000 0.00000000 17.5407000 0.00000000 -0.11193700 0.00000000 0.00000000 0.00000000 3.7939800 0.00000000 0.25465400 0.00000000 0.00000000 0.00000000 0.9064410 0.00000000 0.84441700 0.00000000 0.00000000 0.00000000 0.5018240 0.00000000 0.00000000 -0.21966000 0.00000000 0.00000000 0.0609458 0.00000000 0.00000000 1.08912000 0.00000000 0.00000000 0.0244349 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 17.5407000 0.12823300 0.00000000 0.00000000 0.00000000 3.7939800 0.47153300 0.00000000 0.00000000 0.00000000 0.9064410 0.60427300 0.00000000 0.00000000 0.00000000 0.5018240 0.00000000 0.00906650 0.00000000 0.00000000 0.0609458 0.00000000 0.99720200 0.00000000 0.00000000 0.0244349 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (9s,6p) -> [4s,3p] $ MAGNESIUM (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 652.8410000 0.06759820 0.00000000 0.00000000 0.00000000 0.00000000 98.3805000 0.39177800 0.00000000 0.00000000 0.00000000 0.00000000 21.2996000 0.66666100 0.00000000 0.00000000 0.00000000 0.00000000 23.3727000 0.00000000 -0.11024600 0.00000000 0.00000000 0.00000000 5.1995300 0.00000000 0.18411900 0.00000000 0.00000000 0.00000000 1.3150800 0.00000000 0.89639900 0.00000000 0.00000000 0.00000000 0.6113490 0.00000000 0.00000000 -0.36110100 0.00000000 0.00000000 0.1418410 0.00000000 0.00000000 1.21505000 0.00000000 0.00000000 0.0464011 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 23.3727000 0.12101400 0.00000000 0.00000000 0.00000000 5.1995300 0.46281000 0.00000000 0.00000000 0.00000000 1.3150800 0.60690700 0.00000000 0.00000000 0.00000000 0.6113490 0.00000000 0.02426330 0.00000000 0.00000000 0.1418410 0.00000000 0.98667300 0.00000000 0.00000000 0.0464011 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (9s,6p) -> [4s,3p] $ ALUMINUM (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 775.7370000 0.06683470 0.00000000 0.00000000 0.00000000 0.00000000 116.9520000 0.38906100 0.00000000 0.00000000 0.00000000 0.00000000 25.3326000 0.66946800 0.00000000 0.00000000 0.00000000 0.00000000 29.4796000 0.00000000 -0.10790200 0.00000000 0.00000000 0.00000000 6.6331400 0.00000000 0.14624500 0.00000000 0.00000000 0.00000000 1.7267500 0.00000000 0.92373000 0.00000000 0.00000000 0.00000000 0.9461600 0.00000000 0.00000000 -0.32032700 0.00000000 0.00000000 0.2025060 0.00000000 0.00000000 1.18412000 0.00000000 0.00000000 0.0639088 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 29.4796000 0.11757400 0.00000000 0.00000000 0.00000000 6.6331400 0.46117400 0.00000000 0.00000000 0.00000000 1.7267500 0.60553500 0.00000000 0.00000000 0.00000000 0.9461600 0.00000000 0.05193830 0.00000000 0.00000000 0.2025060 0.00000000 0.97266000 0.00000000 0.00000000 0.0639088 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (9s,6p) -> [4s,3p] $ SILICON (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 910.6550000 0.06608230 0.00000000 0.00000000 0.00000000 0.00000000 137.3360000 0.38622900 0.00000000 0.00000000 0.00000000 0.00000000 29.7601000 0.67238000 0.00000000 0.00000000 0.00000000 0.00000000 36.6716000 0.00000000 -0.10451100 0.00000000 0.00000000 0.00000000 8.3172900 0.00000000 0.10741000 0.00000000 0.00000000 0.00000000 2.2164500 0.00000000 0.95144600 0.00000000 0.00000000 0.00000000 1.0791300 0.00000000 0.00000000 -0.37610800 0.00000000 0.00000000 0.3024220 0.00000000 0.00000000 1.25165000 0.00000000 0.00000000 0.0933392 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 36.6716000 0.11335500 0.00000000 0.00000000 0.00000000 8.3172900 0.45757800 0.00000000 0.00000000 0.00000000 2.2164500 0.60742700 0.00000000 0.00000000 0.00000000 1.0791300 0.00000000 0.06710300 0.00000000 0.00000000 0.3024220 0.00000000 0.95688300 0.00000000 0.00000000 0.0933392 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (9s,6p) -> [4s,3p] $ PHOSPHORUS (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 1054.9000000 0.06554100 0.00000000 0.00000000 0.00000000 0.00000000 159.1950000 0.38403600 0.00000000 0.00000000 0.00000000 0.00000000 34.5304000 0.67454100 0.00000000 0.00000000 0.00000000 0.00000000 44.2866000 0.00000000 -0.10213000 0.00000000 0.00000000 0.00000000 10.1019000 0.00000000 0.08159200 0.00000000 0.00000000 0.00000000 2.7399700 0.00000000 0.96978800 0.00000000 0.00000000 0.00000000 1.2186500 0.00000000 0.00000000 -0.37149500 0.00000000 0.00000000 0.3955460 0.00000000 0.00000000 1.27099000 0.00000000 0.00000000 0.1228110 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 44.2866000 0.11085100 0.00000000 0.00000000 0.00000000 10.1019000 0.45649500 0.00000000 0.00000000 0.00000000 2.7399700 0.60693600 0.00000000 0.00000000 0.00000000 1.2186500 0.00000000 0.09158200 0.00000000 0.00000000 0.3955460 0.00000000 0.93492400 0.00000000 0.00000000 0.1228110 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (9s,6p) -> [4s,3p] $ SULFUR (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 1210.6200000 0.06500700 0.00000000 0.00000000 0.00000000 0.00000000 182.7470000 0.38204000 0.00000000 0.00000000 0.00000000 0.00000000 39.6673000 0.67654500 0.00000000 0.00000000 0.00000000 0.00000000 52.2236000 0.00000000 -0.10031000 0.00000000 0.00000000 0.00000000 11.9629000 0.00000000 0.06508800 0.00000000 0.00000000 0.00000000 3.2891100 0.00000000 0.98145500 0.00000000 0.00000000 0.00000000 1.2238400 0.00000000 0.00000000 -0.28608900 0.00000000 0.00000000 0.4573030 0.00000000 0.00000000 1.22806000 0.00000000 0.00000000 0.1422690 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 52.2236000 0.10964600 0.00000000 0.00000000 0.00000000 11.9629000 0.45764900 0.00000000 0.00000000 0.00000000 3.2891100 0.60426100 0.00000000 0.00000000 0.00000000 1.2238400 0.00000000 0.16477700 0.00000000 0.00000000 0.4573030 0.00000000 0.87085500 0.00000000 0.00000000 0.1422690 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (9s,6p) -> [4s,3p] $ CHLORINE (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 1376.4000000 0.06458270 0.00000000 0.00000000 0.00000000 0.00000000 207.8570000 0.38036300 0.00000000 0.00000000 0.00000000 0.00000000 45.1554000 0.67819000 0.00000000 0.00000000 0.00000000 0.00000000 60.8014000 0.00000000 -0.09876390 0.00000000 0.00000000 0.00000000 13.9765000 0.00000000 0.05113380 0.00000000 0.00000000 0.00000000 3.8871000 0.00000000 0.99133700 0.00000000 0.00000000 0.00000000 1.3529900 0.00000000 0.00000000 -0.22240100 0.00000000 0.00000000 0.5269550 0.00000000 0.00000000 1.18252000 0.00000000 0.00000000 0.1667140 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 60.8014000 0.10859800 0.00000000 0.00000000 0.00000000 13.9765000 0.45868200 0.00000000 0.00000000 0.00000000 3.8871000 0.60196200 0.00000000 0.00000000 0.00000000 1.3529900 0.00000000 0.21921600 0.00000000 0.00000000 0.5269550 0.00000000 0.82232100 0.00000000 0.00000000 0.1667140 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (9s,6p) -> [4s,3p] $ ARGON (Diffuse sp) $ S-TYPE FUNCTIONS 10 5 0 1553.7100000 0.06417070 0.00000000 0.00000000 0.00000000 0.00000000 234.6780000 0.37879700 0.00000000 0.00000000 0.00000000 0.00000000 51.0121000 0.67975200 0.00000000 0.00000000 0.00000000 0.00000000 70.0453000 0.00000000 -0.09746610 0.00000000 0.00000000 0.00000000 16.1473000 0.00000000 0.03905690 0.00000000 0.00000000 0.00000000 4.5349200 0.00000000 0.99991600 0.00000000 0.00000000 0.00000000 1.5420900 0.00000000 0.00000000 -0.17686600 0.00000000 0.00000000 0.6072670 0.00000000 0.00000000 1.14690000 0.00000000 0.00000000 0.1953730 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 70.0453000 0.10761900 0.00000000 0.00000000 0.00000000 16.1473000 0.45957600 0.00000000 0.00000000 0.00000000 4.5349200 0.60004100 0.00000000 0.00000000 0.00000000 1.5420900 0.00000000 0.25568700 0.00000000 0.00000000 0.6072670 0.00000000 0.78984200 0.00000000 0.00000000 0.1953730 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/3-21Gs0000755000175000017500000003364413427502153011160 00000000000000$ Basis = 3-21G* $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) $ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, $ J. Am. Chem. Soc. 104, 2797 (1983). $ K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). $ Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). $ Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. $ E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $ Elements Reference $ -------- ---------- $ Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and $ J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982) $ a 1 $ HYDROGEN (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 5.4471780 0.15628500 0.00000000 0.8245470 0.90469100 0.00000000 0.1831920 0.00000000 1.00000000 a 2 $ HELIUM (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 13.6267000 0.17523000 0.00000000 1.9993500 0.89348300 0.00000000 0.3829930 0.00000000 1.00000000 a 3 $ LITHIUM (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 36.8382000 0.06966860 0.00000000 0.00000000 5.4817200 0.38134600 0.00000000 0.00000000 1.1132700 0.68170200 0.00000000 0.00000000 0.5402050 0.00000000 -0.26312700 0.00000000 0.1022550 0.00000000 1.14339000 0.00000000 0.0285650 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 0.5402050 0.16154600 0.00000000 0.1022550 0.91566300 0.00000000 0.0285650 0.00000000 1.00000000 a 4 $ BERYLLIUM (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 71.8876000 0.06442630 0.00000000 0.00000000 10.7289000 0.36609600 0.00000000 0.00000000 2.2220500 0.69593400 0.00000000 0.00000000 1.2954800 0.00000000 -0.42106400 0.00000000 0.2688810 0.00000000 1.22407000 0.00000000 0.0773500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 1.2954800 0.20513200 0.00000000 0.2688810 0.88252800 0.00000000 0.0773500 0.00000000 1.00000000 a 5 $ BORON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 116.4340000 0.06296050 0.00000000 0.00000000 17.4314000 0.36330400 0.00000000 0.00000000 3.6801600 0.69725500 0.00000000 0.00000000 2.2818700 0.00000000 -0.36866200 0.00000000 0.4652480 0.00000000 1.19944000 0.00000000 0.1243280 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 2.2818700 0.23115200 0.00000000 0.4652480 0.86676400 0.00000000 0.1243280 0.00000000 1.00000000 a 6 $ CARBON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 172.2560000 0.06176690 0.00000000 0.00000000 25.9109000 0.35879400 0.00000000 0.00000000 5.5333500 0.70071300 0.00000000 0.00000000 3.6649800 0.00000000 -0.39589700 0.00000000 0.7705450 0.00000000 1.21584000 0.00000000 0.1958570 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 3.6649800 0.23646000 0.00000000 0.7705450 0.86061900 0.00000000 0.1958570 0.00000000 1.00000000 a 7 $ NITROGEN (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 242.7660000 0.05986570 0.00000000 0.00000000 36.4851000 0.35295500 0.00000000 0.00000000 7.8144900 0.70651300 0.00000000 0.00000000 5.4252200 0.00000000 -0.41330100 0.00000000 1.1491500 0.00000000 1.22442000 0.00000000 0.2832050 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 5.4252200 0.23797200 0.00000000 1.1491500 0.85895300 0.00000000 0.2832050 0.00000000 1.00000000 a 8 $ OXYGEN (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 322.0370000 0.05923940 0.00000000 0.00000000 48.4308000 0.35150000 0.00000000 0.00000000 10.4206000 0.70765800 0.00000000 0.00000000 7.4029400 0.00000000 -0.40445300 0.00000000 1.5762000 0.00000000 1.22156000 0.00000000 0.3736840 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 7.4029400 0.24458600 0.00000000 1.5762000 0.85395500 0.00000000 0.3736840 0.00000000 1.00000000 a 9 $ FLUORINE (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 413.8010000 0.05854830 0.00000000 0.00000000 62.2446000 0.34930800 0.00000000 0.00000000 13.4340000 0.70963200 0.00000000 0.00000000 9.7775900 0.00000000 -0.40732700 0.00000000 2.0861700 0.00000000 1.22314000 0.00000000 0.4823830 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 9.7775900 0.24668000 0.00000000 2.0861700 0.85232100 0.00000000 0.4823830 0.00000000 1.00000000 A 10 $ NEON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 515.7240000 0.05814300 0.00000000 0.00000000 77.6538000 0.34795100 0.00000000 0.00000000 16.8136000 0.71071400 0.00000000 0.00000000 12.4830000 0.00000000 -0.40992200 0.00000000 2.6645100 0.00000000 1.22431000 0.00000000 0.6062500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 12.4830000 0.24746000 0.00000000 2.6645100 0.85174300 0.00000000 0.6062500 0.00000000 1.00000000 A 11 $ SODIUM (9s,6p) -> [4s,3p] $ SODIUM (1d) $ S-TYPE FUNCTIONS 9 4 0 547.6130000 0.06749110 0.00000000 0.00000000 0.00000000 82.0678000 0.39350500 0.00000000 0.00000000 0.00000000 17.6917000 0.66560500 0.00000000 0.00000000 0.00000000 17.5407000 0.00000000 -0.11193700 0.00000000 0.00000000 3.7939800 0.00000000 0.25465400 0.00000000 0.00000000 0.9064410 0.00000000 0.84441700 0.00000000 0.00000000 0.5018240 0.00000000 0.00000000 -0.21966000 0.00000000 0.0609458 0.00000000 0.00000000 1.08912000 0.00000000 0.0244349 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 17.5407000 0.12823300 0.00000000 0.00000000 3.7939800 0.47153300 0.00000000 0.00000000 0.9064410 0.60427300 0.00000000 0.00000000 0.5018240 0.00000000 0.00906650 0.00000000 0.0609458 0.00000000 0.99720200 0.00000000 0.0244349 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 A 12 $ MAGNESIUM (9s,6p) -> [4s,3p] $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 9 4 0 652.8410000 0.06759820 0.00000000 0.00000000 0.00000000 98.3805000 0.39177800 0.00000000 0.00000000 0.00000000 21.2996000 0.66666100 0.00000000 0.00000000 0.00000000 23.3727000 0.00000000 -0.11024600 0.00000000 0.00000000 5.1995300 0.00000000 0.18411900 0.00000000 0.00000000 1.3150800 0.00000000 0.89639900 0.00000000 0.00000000 0.6113490 0.00000000 0.00000000 -0.36110100 0.00000000 0.1418410 0.00000000 0.00000000 1.21505000 0.00000000 0.0464011 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 23.3727000 0.12101400 0.00000000 0.00000000 5.1995300 0.46281000 0.00000000 0.00000000 1.3150800 0.60690700 0.00000000 0.00000000 0.6113490 0.00000000 0.02426330 0.00000000 0.1418410 0.00000000 0.98667300 0.00000000 0.0464011 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 A 13 $ ALUMINUM (9s,6p) -> [4s,3p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 9 4 0 775.7370000 0.06683470 0.00000000 0.00000000 0.00000000 116.9520000 0.38906100 0.00000000 0.00000000 0.00000000 25.3326000 0.66946800 0.00000000 0.00000000 0.00000000 29.4796000 0.00000000 -0.10790200 0.00000000 0.00000000 6.6331400 0.00000000 0.14624500 0.00000000 0.00000000 1.7267500 0.00000000 0.92373000 0.00000000 0.00000000 0.9461600 0.00000000 0.00000000 -0.32032700 0.00000000 0.2025060 0.00000000 0.00000000 1.18412000 0.00000000 0.0639088 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 29.4796000 0.11757400 0.00000000 0.00000000 6.6331400 0.46117400 0.00000000 0.00000000 1.7267500 0.60553500 0.00000000 0.00000000 0.9461600 0.00000000 0.05193830 0.00000000 0.2025060 0.00000000 0.97266000 0.00000000 0.0639088 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 A 14 $ SILICON (9s,6p) -> [4s,3p] $ SILICON (1d) $ S-TYPE FUNCTIONS 9 4 0 910.6550000 0.06608230 0.00000000 0.00000000 0.00000000 137.3360000 0.38622900 0.00000000 0.00000000 0.00000000 29.7601000 0.67238000 0.00000000 0.00000000 0.00000000 36.6716000 0.00000000 -0.10451100 0.00000000 0.00000000 8.3172900 0.00000000 0.10741000 0.00000000 0.00000000 2.2164500 0.00000000 0.95144600 0.00000000 0.00000000 1.0791300 0.00000000 0.00000000 -0.37610800 0.00000000 0.3024220 0.00000000 0.00000000 1.25165000 0.00000000 0.0933392 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 36.6716000 0.11335500 0.00000000 0.00000000 8.3172900 0.45757800 0.00000000 0.00000000 2.2164500 0.60742700 0.00000000 0.00000000 1.0791300 0.00000000 0.06710300 0.00000000 0.3024220 0.00000000 0.95688300 0.00000000 0.0933392 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 A 15 $ PHOSPHORUS (9s,6p) -> [4s,3p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 9 4 0 1054.9000000 0.06554100 0.00000000 0.00000000 0.00000000 159.1950000 0.38403600 0.00000000 0.00000000 0.00000000 34.5304000 0.67454100 0.00000000 0.00000000 0.00000000 44.2866000 0.00000000 -0.10213000 0.00000000 0.00000000 10.1019000 0.00000000 0.08159200 0.00000000 0.00000000 2.7399700 0.00000000 0.96978800 0.00000000 0.00000000 1.2186500 0.00000000 0.00000000 -0.37149500 0.00000000 0.3955460 0.00000000 0.00000000 1.27099000 0.00000000 0.1228110 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 44.2866000 0.11085100 0.00000000 0.00000000 10.1019000 0.45649500 0.00000000 0.00000000 2.7399700 0.60693600 0.00000000 0.00000000 1.2186500 0.00000000 0.09158200 0.00000000 0.3955460 0.00000000 0.93492400 0.00000000 0.1228110 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 A 16 $ SULFUR (9s,6p) -> [4s,3p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 9 4 0 1210.6200000 0.06500700 0.00000000 0.00000000 0.00000000 182.7470000 0.38204000 0.00000000 0.00000000 0.00000000 39.6673000 0.67654500 0.00000000 0.00000000 0.00000000 52.2236000 0.00000000 -0.10031000 0.00000000 0.00000000 11.9629000 0.00000000 0.06508800 0.00000000 0.00000000 3.2891100 0.00000000 0.98145500 0.00000000 0.00000000 1.2238400 0.00000000 0.00000000 -0.28608900 0.00000000 0.4573030 0.00000000 0.00000000 1.22806000 0.00000000 0.1422690 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 52.2236000 0.10964600 0.00000000 0.00000000 11.9629000 0.45764900 0.00000000 0.00000000 3.2891100 0.60426100 0.00000000 0.00000000 1.2238400 0.00000000 0.16477700 0.00000000 0.4573030 0.00000000 0.87085500 0.00000000 0.1422690 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 A 17 $ CHLORINE (9s,6p) -> [4s,3p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 9 4 0 1376.4000000 0.06458270 0.00000000 0.00000000 0.00000000 207.8570000 0.38036300 0.00000000 0.00000000 0.00000000 45.1554000 0.67819000 0.00000000 0.00000000 0.00000000 60.8014000 0.00000000 -0.09876390 0.00000000 0.00000000 13.9765000 0.00000000 0.05113380 0.00000000 0.00000000 3.8871000 0.00000000 0.99133700 0.00000000 0.00000000 1.3529900 0.00000000 0.00000000 -0.22240100 0.00000000 0.5269550 0.00000000 0.00000000 1.18252000 0.00000000 0.1667140 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 60.8014000 0.10859800 0.00000000 0.00000000 13.9765000 0.45868200 0.00000000 0.00000000 3.8871000 0.60196200 0.00000000 0.00000000 1.3529900 0.00000000 0.21921600 0.00000000 0.5269550 0.00000000 0.82232100 0.00000000 0.1667140 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 ergo-3.8/basis/pV7Z0000644000175000017500000007612713427502153011112 00000000000000$ Basis = pV7Z $ $Supported Elements $ H C N O F S $ $Elements References $-------- ---------- $H: D. Feller $C - F, S: D. Feller and K.A. Peterson, J. Chem. Phys. 110, 8384 (1999) $ D. Feller and J.A. Sordo, J. Chem. Phys. 113, 485 (2000) $ and Ed Valeev (k function exponents) $Ne K. A. Peterson (to be published) $ ************************************************************************ a 1 $ HYDROGEN (14s,6p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 14 7 0 2762.51614000 0.00002200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1211.85844000 0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 531.61712000 0.00009440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.20938600 0.00017940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102.30411300 0.00058450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.87868890 0.00155910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.68734840 0.00438830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.63643073 0.01208630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.78862274 0.03253030 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 1.84545620 0.00000000 0.00000000 1.00000000 0.00000000 0.87090900 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 7.76269690 1.00000000 0.00000000 0.00000000 3.48103000 0.00000000 1.00000000 0.00000000 1.56100000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 5.53000000 1.00000000 0.00000000 2.16000000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 1 1 0 4.2520000 1.00000000 a 16 $ SULFUR (27s,18p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ S-TYPE FUNCTIONS 27 9 0 7010036.0000 0.00000144 0.00000040 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3489316.1000 -0.00000084 -0.00000023 0.00000007 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1736842.2000 0.00000487 0.00000134 -0.00000039 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 864530.73000 0.00000324 0.00000090 -0.00000026 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 430328.89000 0.00001677 0.00000462 -0.00000135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 214200.54000 0.00003101 0.00000859 -0.00000246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 106620.48000 0.00008299 0.00002287 -0.00000670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 53071.41800 0.00018998 0.00005262 -0.00001514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26416.83300 0.00046151 0.00012735 -0.00003725 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13149.24500 0.00109453 0.00030346 -0.00008752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6545.16920000 0.00260899 0.00072242 -0.00021103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3257.92390000 0.00617574 0.00172202 -0.00049767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1621.66450000 0.01445889 0.00405412 -0.00118409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 807.19984000 0.03317485 0.00947568 -0.00274744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 401.79186000 0.07281164 0.02142544 -0.00628040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 199.99595000 0.14722397 0.04619495 -0.01351581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.54999800 0.25414432 0.08991402 -0.02681891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.55201500 0.32475053 0.14633296 -0.04427986 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.66501500 0.23087468 0.14901478 -0.04765514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.27726000 0.05943019 -0.01618619 0.00691916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.11112980 0.00385230 -0.34468164 0.12757185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.04187650 0.00075199 -0.52421828 0.28824893 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.51412470 0.00009617 -0.23896904 0.23272097 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75367082 -0.00004848 -0.01729755 -0.17946048 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.37514725 0.00000591 -0.00329758 -0.51838584 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.18673332 -0.00001635 0.00047299 -0.42853809 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09294839 0.00000155 -0.00033072 -0.12549471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 8 0 9780.02620000 0.00001440 0.00000365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4800.63720000 0.00001477 0.00000384 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2356.44750000 0.00010012 0.00002528 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1156.68910000 0.00029000 0.00007447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 567.77400000 0.00104158 0.00026448 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 278.69833000 0.00340378 0.00087332 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.80225000 0.01084117 0.00277783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.15094300 0.03194232 0.00829274 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.96180500 0.08489476 0.02235852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.17967700 0.18567412 0.05026191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.94197890 0.30467902 0.08432212 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.89841080 0.34545154 0.10275513 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.91357930 0.20219233 0.04394066 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.93930221 0.03827089 -0.15166213 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.46106719 0.00327420 -0.34553064 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.22632008 0.00015021 -0.38491544 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11109179 0.00047904 -0.23270520 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05453067 -0.00003182 -0.05285254 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 8.11574690 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.65953330 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.65014800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.74408080 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33551910 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15129150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 1.73214830 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77709660 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.34863010 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15640650 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07016890 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 1.59998680 1.00000000 0.00000000 0.00000000 0.00000000 0.98098520 0.00000000 1.00000000 0.00000000 0.00000000 0.60146240 0.00000000 0.00000000 1.00000000 0.00000000 0.36876910 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 1.53475710 1.00000000 0.00000000 0.00000000 0.91572620 0.00000000 1.00000000 0.00000000 0.54637600 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 1.50000000 1.00000000 0.00000000 0.75700000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 1 1 0 1.20900000 1.00000000 ergo-3.8/basis/6-31Gs0000755000175000017500000013224413427502153011160 00000000000000$Basis = 6-31G* $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. $ DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from Gaussian. $ a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 4 2 0 18.7311370 0.03349460 0.00000000 2.8253937 0.23472695 0.00000000 0.6401217 0.81375733 0.00000000 0.1612778 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.1000000 1.00000000 a 3 $ LITHIUM (10s,4p) -> [3s,2p] $ LITHIUM (1d) $ S-TYPE FUNCTIONS 10 3 0 642.4189200 0.00214260 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 2.3249184 0.00894150 0.00000000 0.6324306 0.14100950 0.00000000 0.0790534 0.94536370 0.00000000 0.0359620 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 a 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ BERYLLIUM (1d) $ S-TYPE FUNCTIONS 10 3 0 1264.5857000 0.00194480 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.1964631 0.05598020 0.00000000 0.7478133 0.26155060 0.00000000 0.2199663 0.79397230 0.00000000 0.0823099 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4000000 1.00000000 a 5 $ BORON (10s,4p) -> [3s,2p] $ BORON (1d) $ S-TYPE FUNCTIONS 10 3 0 2068.8823000 0.00186630 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 4.7279710 0.07459760 0.00000000 1.1903377 0.30784670 0.00000000 0.3594117 0.74345680 0.00000000 0.1267512 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6000000 1.00000000 a 6 $ CARBON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 3047.5249000 0.00183470 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 7.8682724 0.06899910 0.00000000 1.8812885 0.31642400 0.00000000 0.5442493 0.74430830 0.00000000 0.1687144 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 7 $ NITROGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 4173.5110000 0.00183480 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 11.6263580 0.06758000 0.00000000 2.7162800 0.32390700 0.00000000 0.7722180 0.74089500 0.00000000 0.2120313 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 8 $ OXYGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 5484.6717000 0.00183110 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 15.5396160 0.07087430 0.00000000 3.5999336 0.33975280 0.00000000 1.0137618 0.72715860 0.00000000 0.2700058 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 9 $ FLUORINE (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 7001.1713000 0.00181960 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 20.8479500 0.07162900 0.00000000 4.8083080 0.34591200 0.00000000 1.3440700 0.72247000 0.00000000 0.3581514 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 10 $ NEON (10s,4p) -> [3s,2p] $ NEON (1d) $ S-TYPE FUNCTIONS 10 3 0 8425.8515300 0.00188435 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 26.5321310 0.07190959 0.00000000 6.1017550 0.34951337 0.00000000 1.6962715 0.71994051 0.00000000 0.4458187 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 11 $ SODIUM (16s,10p) -> [4s,3p] $ SODIUM (1d) $ S-TYPE FUNCTIONS 16 4 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 150.9630000 0.00500170 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 16 4 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 189.1800000 0.00492810 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 16 4 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 239.6680000 0.00460290 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 a 14 $ SILICON (16s,10p) -> [4s,3p] $ SILICON (1d) $ S-TYPE FUNCTIONS 16 4 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 292.7180000 0.00443826 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 a 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 16 4 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 339.4780000 0.00456462 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 a 16 $ SULFUR (16s,10p) -> [4s,3p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 16 4 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 423.7350000 0.00406100 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 a 17 $ CHLORINE (16s,10p) -> [4s,3p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 16 4 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 491.7650000 0.00398940 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 18 $ ARGON (16s,10p) -> [4s,3p] $ ARGON (1d) $ S-TYPE FUNCTIONS 16 4 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 575.8910000 0.00380665 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8500000 1.00000000 a 25 ! MANGANESE (22s,16p,4d) -> [5s,4p,2d] ! MANGANESE (1f) ! s functions 22 5 0 56347.14000 0.1771580000E-02 0. 0. 0. 0. 8460.943000 0.1357081000E-01 0. 0. 0. 0. 1927.325000 0.6690605000E-01 0. 0. 0. 0. 543.2343000 0.2318541000 0. 0. 0. 0. 173.9905000 0.4799046000 0. 0. 0. 0. 59.36005000 0.3495737000 0. 0. 0. 0. 1165.412000 0. 0.2388751000E-02 0. 0. 0. 277.3276000 0. 0.3181708000E-01 0. 0. 0. 89.47278000 0. 0.1254670000 0. 0. 0. 33.48256000 0. -0.2955431000E-01 0. 0. 0. 13.54037000 0. -0.6175160000 0. 0. 0. 5.557972000 0. -0.4544458000 0. 0. 0. 45.83532000 0. 0. -0.3665856000E-02 0. 0. 15.18777000 0. 0. 0.7231971000E-01 0. 0. 6.500710000 0. 0. 0.2544486000 0. 0. 2.751583000 0. 0. -0.2910380000 0. 0. 1.145404000 0. 0. -0.7359860000 0. 0. 0.4536870000 0. 0. -0.1997617000 0. 0. 1.757999000 0. 0. 0. 0.5628572000E-01 0. 0.6670220000 0. 0. 0. 0.2897491000 0. 0.1051290000 0. 0. 0. -1.140653000 0. 0.3841800000E-01 0. 0. 0. 0. 1.000000000 ! p functions 16 4 0 1165.412000 0.3977318000E-02 0. 0. 0. 277.3276000 0.3103112000E-01 0. 0. 0. 89.47278000 0.1351894000 0. 0. 0. 33.48256000 0.3457387000 0. 0. 0. 13.54037000 0.4629205000 0. 0. 0. 5.557972000 0.2090592000 0. 0. 0. 45.83532000 0. -0.6887578000E-02 0. 0. 15.18777000 0. -0.2846816000E-01 0. 0. 6.500710000 0. 0.6031832000E-01 0. 0. 2.751583000 0. 0.3938961000 0. 0. 1.145404000 0. 0.5013769000 0. 0. 0.4536870000 0. 0.1792264000 0. 0. 1.757999000 0. 0. -0.5035024000 0. 0.6670220000 0. 0. 0.2345011000 0. 0.1051290000 0. 0. 0.9141257000 0. 0.3841800000E-01 0. 0. 0. 1.000000000 ! d functions 4 2 0 20.94355000 0.8672702000E-01 0. 5.510486000 0.3841883000 0. 1.665038000 0.7069071000 0. 0.4617330000 0. 1.000000000 ! f functions 1 1 0 0.8000000000 1.000000000 a 26 ! IRON (22s,16p,4d,1f) -> [5s,4p,2d,1f] ! IRON (1f) ! s functions 22 5 0 61132.6200000 1.766111E-03 0.0000000 0.0000000 0.0000000 0.0000000 9179.3420000 1.353038E-02 0.0000000 0.0000000 0.0000000 0.0000000 2090.8570000 6.673128E-02 0.0000000 0.0000000 0.0000000 0.0000000 589.2479000 2.314823E-01 0.0000000 0.0000000 0.0000000 0.0000000 188.7543000 4.797058E-01 0.0000000 0.0000000 0.0000000 0.0000000 64.4462900 3.501976E-01 0.0000000 0.0000000 0.0000000 0.0000000 1259.9800000 0.0000000 2.438014E-03 0.0000000 0.0000000 0.0000000 299.8761000 0.0000000 3.224048E-02 0.0000000 0.0000000 0.0000000 96.8491700 0.0000000 1.265724E-01 0.0000000 0.0000000 0.0000000 36.3102000 0.0000000 -3.139902E-02 0.0000000 0.0000000 0.0000000 14.7299600 0.0000000 -6.207593E-01 0.0000000 0.0000000 0.0000000 6.0660750 0.0000000 -4.502914E-01 0.0000000 0.0000000 0.0000000 50.4348500 0.0000000 0.0000000 -3.873256E-03 0.0000000 0.0000000 16.8392900 0.0000000 0.0000000 7.196598E-02 0.0000000 0.0000000 7.1920860 0.0000000 0.0000000 2.556591E-01 0.0000000 0.0000000 3.0534200 0.0000000 0.0000000 -2.882837E-01 0.0000000 0.0000000 1.2736430 0.0000000 0.0000000 -7.342822E-01 0.0000000 0.0000000 0.5040910 0.0000000 0.0000000 -2.049353E-01 0.0000000 0.0000000 1.9503160 0.0000000 0.0000000 0.0000000 0.05694869 0.0000000 0.7367210 0.0000000 0.0000000 0.0000000 0.2882915 0.0000000 0.1141770 0.0000000 0.0000000 0.0000000 -1.1381590 0.0000000 0.0411480 0.0000000 0.0000000 0.0000000 0.0000000 1.000000E+00 ! p functions 16 4 0 1259.9800000 4.028019E-03 0.0000000 0.0000000 0.0000000 299.8761000 3.144647E-02 0.0000000 0.0000000 0.0000000 96.8491700 1.368317E-01 0.0000000 0.0000000 0.0000000 36.3102000 3.487236E-01 0.0000000 0.0000000 0.0000000 14.7299600 4.617931E-01 0.0000000 0.0000000 0.0000000 6.0660750 2.043058E-01 0.0000000 0.0000000 0.0000000 50.4348500 0.0000000 -7.017128E-03 0.0000000 0.0000000 16.8392900 0.0000000 -2.877660E-02 0.0000000 0.0000000 7.1920860 0.0000000 6.181383E-02 0.0000000 0.0000000 3.0534200 0.0000000 3.954946E-01 0.0000000 0.0000000 1.2736430 0.0000000 4.989059E-01 0.0000000 0.0000000 0.5040910 0.0000000 1.791251E-01 0.0000000 0.0000000 1.9503160 0.0000000 0.0000000 -0.4593796 0.0000000 0.7367210 0.0000000 0.0000000 0.2852139 0.0000000 0.1141770 0.0000000 0.0000000 0.9076485 0.0000000 0.0411480 0.0000000 0.0000000 0.0000000 1.00000000 ! d functions 4 2 0 23.1499400 8.876935E-02 0.0000000 6.1223680 3.896319E-01 0.0000000 1.8466010 7.014816E-01 0.0000000 0.5043610 0.0000000 1.0000000 ! f functions 1 1 0 0.8000000 1.0000000 a 27 ! Basis = 6-31G* ! COBALT (22s,16p,4d,1f) -> [5s,4p,2d,1f] ! COBALT (1f) ! s functions 22 5 0 66148.9900000 1.759787E-03 0.0000000 0.0000000 0.0000000 0.0000000 9933.0770000 1.348162E-02 0.0000000 0.0000000 0.0000000 0.0000000 2262.8160000 6.649342E-02 0.0000000 0.0000000 0.0000000 0.0000000 637.9154000 2.307939E-01 0.0000000 0.0000000 0.0000000 0.0000000 204.4122000 4.792919E-01 0.0000000 0.0000000 0.0000000 0.0000000 69.8253800 3.514097E-01 0.0000000 0.0000000 0.0000000 0.0000000 1378.8410000 0.0000000 2.376276E-03 0.0000000 0.0000000 0.0000000 328.2694000 0.0000000 3.167450E-02 0.0000000 0.0000000 0.0000000 106.0946000 0.0000000 1.262888E-01 0.0000000 0.0000000 0.0000000 39.8327500 0.0000000 -2.584552E-02 0.0000000 0.0000000 0.0000000 16.1862200 0.0000000 -6.183491E-01 0.0000000 0.0000000 0.0000000 6.6677880 0.0000000 -4.567008E-01 0.0000000 0.0000000 0.0000000 54.5235500 0.0000000 0.0000000 -3.993004E-03 0.0000000 0.0000000 18.2978300 0.0000000 0.0000000 7.409663E-02 0.0000000 0.0000000 7.8673480 0.0000000 0.0000000 2.542000E-01 0.0000000 0.0000000 3.3405340 0.0000000 0.0000000 -2.921657E-01 0.0000000 0.0000000 1.3937560 0.0000000 0.0000000 -7.318703E-01 0.0000000 0.0000000 0.5513260 0.0000000 0.0000000 -2.040784E-01 0.0000000 0.0000000 2.1519470 0.0000000 0.0000000 0.0000000 0.05379843 0.0000000 0.8110630 0.0000000 0.0000000 0.0000000 0.2759971 0.0000000 0.1210170 0.0000000 0.0000000 0.0000000 -1.1296920 0.0000000 0.0430370 0.0000000 0.0000000 0.0000000 0.0000000 1.000000E+00 ! p functions 16 4 0 1378.8410000 3.971488E-03 0.0000000 0.0000000 0.0000000 328.2694000 3.108174E-02 0.0000000 0.0000000 0.0000000 106.0946000 1.357439E-01 0.0000000 0.0000000 0.0000000 39.8327500 3.476827E-01 0.0000000 0.0000000 0.0000000 16.1862200 4.626340E-01 0.0000000 0.0000000 0.0000000 6.6677880 2.051632E-01 0.0000000 0.0000000 0.0000000 54.5235500 0.0000000 -7.290772E-03 0.0000000 0.0000000 18.2978300 0.0000000 -2.926027E-02 0.0000000 0.0000000 7.8673480 0.0000000 6.564150E-02 0.0000000 0.0000000 3.3405340 0.0000000 4.000652E-01 0.0000000 0.0000000 1.3937560 0.0000000 4.950236E-01 0.0000000 0.0000000 0.5513260 0.0000000 1.758240E-01 0.0000000 0.0000000 2.1519470 0.0000000 0.0000000 -0.2165496 0.0000000 0.8110630 0.0000000 0.0000000 0.1240488 0.0000000 0.1210170 0.0000000 0.0000000 0.9724064 0.0000000 0.0430370 0.0000000 0.0000000 0.0000000 1.00000000 ! d functions 4 2 0 25.5930600 9.004748E-02 0.0000000 6.8009900 3.931703E-01 0.0000000 2.0516470 6.976844E-01 0.0000000 0.5556710 0.0000000 1.0000000 ! f functions 1 1 0 0.8000000 1.0000000 ! ZINC a 30 22 5 0 82400.94000 0.1743329000E-02 0. 0. 0. 0. 12372.55000 0.1335966000E-01 0. 0. 0. 0. 2818.351000 0.6594365000E-01 0. 0. 0. 0. 794.5717000 0.2294151000 0. 0. 0. 0. 254.7232000 0.4785453000 0. 0. 0. 0. 87.13880000 0.3537753000 0. 0. 0. 0. 1732.569000 0. 0.2361459000E-02 0. 0. 0. 412.7149000 0. 0.3150177000E-01 0. 0. 0. 133.6780000 0. 0.1272774000 0. 0. 0. 50.38585000 0. -0.2145928000E-01 0. 0. 0. 20.58358000 0. -0.6197652000 0. 0. 0. 8.505940000 0. -0.4590180000 0. 0. 0. 69.36492000 0. 0. -0.4440098000E-02 0. 0. 23.62082000 0. 0. 0.7505253000E-01 0. 0. 10.18471000 0. 0. 0.2533111000 0. 0. 4.334082000 0. 0. -0.2881897000 0. 0. 1.810918000 0. 0. -0.7267052000 0. 0. 0.7148410000 0. 0. -0.2133439000 0. 0. 2.823842000 0. 0. 0. 0.4898543000E-01 0. 1.039543000 0. 0. 0. 0.2592793000 0. 0.1432640000 0. 0. 0. -1.115711000 0. 0.4929600000E-01 0. 0. 0. 0. 1.000000000 ! p functions 16 4 0 1732.569000 0.3963125000E-02 0. 0. 0. 412.7149000 0.3113411000E-01 0. 0. 0. 133.6780000 0.1363931000 0. 0. 0. 50.38585000 0.3501266000 0. 0. 0. 20.58358000 0.4623179000 0. 0. 0. 8.505940000 0.2004995000 0. 0. 0. 69.36492000 0. -0.7689262000E-02 0. 0. 23.62082000 0. -0.2997982000E-01 0. 0. 10.18471000 0. 0.7082411000E-01 0. 0. 4.334082000 0. 0.4046141000 0. 0. 1.810918000 0. 0.4882325000 0. 0. 0.7148410000 0. 0.1751970000 0. 0. 2.823842000 0. 0. -0.1586763000 0. 1.039543000 0. 0. 0.8379327000E-01 0. 0.1432640000 0. 0. 0.9840547000 0. 0.4929600000E-01 0. 0. 0. 1.000000000 ! d functions 4 2 0 33.70764000 0.9262648000E-01 0. 9.061106000 0.4002980000 0. 2.738383000 0.6896608000 0. 0.7302940000 0. 1.000000000 ! f functions 1 1 0 0.8000000000 1.000000000 ergo-3.8/basis/ano-30000755000175000017500000020646713427502153011226 00000000000000$Basis = ano-3 ************************************************************************ /Sc.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Sc Scandium atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Sc 2D(ds2) 0.000 MCPF 0.200 * * Sc 2D(ds2) 0.010 MCPF 0.200 * * Sc 4F(d2s) 0.000 MCPF 0.200 * * Sc 2D(d3) 0.000 MCPF 0.200 * * Sc+ 3D(ds) 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 21 * s-type ANO's (max 8 functions can be used) 21 8 2715278. 406598.4 92530.04 26207.92 8549.429 3085.975 1203.172 498.4869 216.7360 97.87476 45.20433 20.21187 9.574751 4.540346 1.995687 0.942215 0.417845 0.095761 0.051351 0.023878 0.009551 .00000904 -.0000026 .00000093 -.0000002 .00000033 -.0000005 .00000060 -.0000001 .00007025 -.0000206 .00000725 -.0000018 .00000259 -.0000038 .00000508 -.0000006 .00036936 -.0001083 .00003813 -.0000094 .00001336 -.0000189 .00002328 -.0000032 .00155734 -.0004572 .00016110 -.0000397 .00005779 -.0000858 .00011736 -.0000147 .00563817 -.0016613 .00058525 -.0001442 .00020373 -.0002847 .00033930 -.0000471 .01806446 -.0053748 .00189710 -.0004669 .00068535 -.0010311 .00144768 -.0001781 .05144548 -.0156732 .00554026 -.0013666 .00191409 -.0026293 .00299552 -.0004298 .12707079 -.0408387 .01453926 -.0035806 .00531269 -.0081465 .01185638 -.0014226 .25490555 -.0918668 .03306537 -.0081804 .01128466 -.0150018 .01553214 -.0024011 .36017448 -.1648338 .06115124 -.0151200 .02309854 -.0371952 .05878879 -.0066727 .26994142 -.1809127 .07020757 -.0175994 .02223441 -.0235795 .00528309 -.0031433 .06163753 .05165397 -.0211135 .00550800 .00012429 -.0227982 .09434564 -.0060979 -.0013701 .50474999 -.2706528 .07005315 -.1221890 .23648629 -.4657996 .04625288 .00205343 .50458120 -.4405492 .12312721 -.1477969 .13085046 .10415482 .01739344 -.0009541 .09393705 .06285392 -.0280459 -.0347018 .23841114 -.8841851 .04824636 .00043552 -.0029708 .71691262 -.2441728 .64622191 -1.771166 4.0066269 -.4068684 -.0001870 .00248254 .44287952 -.3251997 .15556924 1.2977682 -4.978949 .46797935 .00009671 -.0008017 .02330734 .35832951 -2.276167 3.2708298 7.8741989 .69915480 -.0000937 .00076538 -.0137221 .60752195 1.1541231 -6.650447 -9.856282 -3.304069 .00004126 -.0003371 .00463010 .20971754 .73089925 4.2639247 5.3279198 4.8196833 -.0000096 .00007798 -.0009669 .00735932 .10275994 -.7124651 -1.369138 -2.858962 * p-type ANO's (max 8 functions can be used) 15 8 4609.885 1092.156 354.3368 134.8076 56.60258 25.33410 11.74033 5.569259 2.594958 1.196351 0.535059 0.220776 0.088310 0.035324 0.014130 .00019182 -.0000645 .00001892 -.0000241 .00003139 -.0000037 .00006720 -.0000396 .00168006 -.0005647 .00016799 -.0002160 .00028193 -.0000938 .00033047 -.0014404 .00927532 -.0031416 .00092264 -.0011749 .00153073 -.0001810 .00327359 -.0018847 .03752902 -.0128483 .00382999 -.0049286 .00643366 -.0021692 .00731896 -.0337975 .11490240 -.0405378 .01193472 -.0152035 .01981904 -.0018707 .04399471 -.0189630 .25439248 -.0928768 .02796506 -.0361671 .04726485 -.0184364 .04132905 -.2979571 .37991661 -.1476504 .04354371 -.0555018 .07284368 .00517068 .21606005 .16715276 .30955557 -.1128068 .03528510 -.0466614 .06440105 -.0738196 -.0475428 -1.428201 .08713977 .15761618 -.0616862 .08722143 -.1191742 .14285677 .23806451 4.5042552 .00256096 .47136955 -.1580190 .22269449 -.3825440 -.0968099 -2.558569 -5.544320 .00122683 .43009952 -.2229972 .36197365 -.3938980 .45403423 4.3170993 3.9291453 -.0004759 .10180833 .15843483 -.8883579 2.1980040 -1.452990 -3.681830 -2.100567 .00022635 -.0018422 .70244749 -.4095998 -2.396920 2.6286388 2.2837762 1.0553862 -.0001110 .00290251 .28120425 .91905928 .89636097 -3.132493 -1.073706 -.4728277 .00003471 -.0007827 .01348198 .21314873 .35148686 1.9608482 .28495095 .13772781 * d-type ANO's (max 7 functions can be used) 10 7 110.2197 32.80041 12.31300 5.063819 2.225547 0.992343 0.436361 0.185705 0.073441 0.029376 .00082585 -.0007236 .00088824 -.0007975 .00131877 -.0036950 .00110288 .00668105 -.0058209 .00727289 -.0057483 .01552580 -.0213439 .07947005 .02815944 -.0247912 .03053473 -.0273494 .04659408 -.1348030 .09063475 .08372592 -.0737296 .09263052 -.0710894 .20849078 -.2829933 1.6050708 .17840105 -.1578620 .19890523 -.1928455 .28675455 -1.071023 -2.930515 .26729481 -.2208510 .26567709 -.1787391 .58272511 2.6062301 2.6097903 .30373222 -.2096235 .09014133 -.0390972 -2.164669 -2.436834 -1.621585 .29501849 .05386544 -.6584846 1.3740417 2.1845099 1.4501945 .80947036 .19903618 .43826457 -.3970143 -1.985883 -1.256169 -.6679429 -.3463679 .09880504 .51004476 .89538505 1.1614700 .44271166 .22240725 .11286978 * f-type ANO's (max 6 functions can be used) 6 6 2.8415 1.1263 0.4464 0.1769 0.0701 0.0278 .03457755 -.0957320 .13599954 -.1894770 .31414809 -1.344270 .09785268 -.2169838 .33213274 -.5194471 .70431127 1.6594916 .34953556 -.5764450 .49380454 .66751872 -1.352901 -1.143936 .54494830 .14682811 -1.247700 .04262355 1.4119183 .64161627 .23054038 .57506501 .81525437 -.9362398 -1.286217 -.3300441 .03096216 .20992137 .20469111 1.0698116 .85106694 .12763307 * g-type ANO's (max 4 functions can be used) 4 4 1.6071 0.6317 0.2483 0.0976 -.0312478 -.1712605 -.4598869 -.8738988 -.1991247 -.4022881 -.1843861 1.1260636 -.4351061 .05517028 .75066198 -.8596191 -.1645448 .44274085 -.6996142 .42599543 ************************************************************************ /Ti.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Ti Titanium atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Ti 3F(d2s2) 0.000 MCPF 0.200 * * Ti 3F(d2s2) 0.010 MCPF 0.200 * * Ti 5F(d3s) 0.000 MCPF 0.200 * * Ti 5D(d4) 0.000 MCPF 0.200 * * Ti+ 4F(d2s) 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 22 * s-type ANO's (max 8 functions can be used) 21 8 3014643. 451432.9 102733.8 29098.17 9492.330 3426.346 1335.896 553.5026 240.6925 108.7293 50.26457 22.58004 10.71432 5.093546 2.244183 1.059570 0.468849 0.106143 0.055262 0.025465 0.010186 .00000891 -.0000026 .00000094 -.0000002 .00000033 -.0000007 .00000070 -.0000008 .00006931 -.0000205 .00000732 -.0000018 .00000263 -.0000053 .00000531 -.0000053 .00036438 -.0001077 .00003850 -.0000095 .00001351 -.0000263 .00002922 -.0000328 .00153639 -.0004548 .00016265 -.0000401 .00005873 -.0001200 .00011605 -.0001114 .00556285 -.0016529 .00059092 -.0001458 .00020574 -.0003962 .00045565 -.0005304 .01782861 -.0053485 .00191602 -.0004727 .00069769 -.0014435 .00134216 -.0012205 .05081175 -.0156089 .00559924 -.0013822 .00193149 -.0036579 .00441363 -.0053556 .12571796 -.0407222 .01471713 -.0036347 .00543140 -.0114497 .01006047 -.0083821 .25299347 -.0918764 .03356771 -.0083071 .01140247 -.0209347 .02766255 -.0360300 .35959434 -.1655028 .06237534 -.0154849 .02391928 -.0529136 .04026955 -.0248957 .27246952 -.1836009 .07240544 -.0181067 .02240972 -.0331418 .07324128 -.1229543 .06359557 .04772324 -.0196954 .00495788 .00244168 -.0357299 -.0567999 .17036170 -.0012245 .50578507 -.2781485 .07274548 -.1299470 .34737593 -.1696599 -.0254700 .00201172 .50661982 -.4477923 .12462260 -.1441239 .19621750 -.7656318 1.4237522 -.0009357 .09464746 .07571834 -.0301251 -.0426621 .21600547 1.3773327 -3.699968 .00042046 -.0028028 .72182448 -.2547207 .68771072 -2.542895 .71862212 3.4250863 -.0001776 .00244130 .43305367 -.3112813 .08970366 2.5344706 -2.567077 -1.009540 .00008641 -.0007298 .02190391 .39641780 -2.200716 .65481184 5.2087230 -2.395333 -.0000829 .00069792 -.0125651 .58239439 1.1681766 -3.078388 -5.982957 5.6662256 .00003762 -.0003147 .00450143 .19898058 .68247571 2.1852588 1.8991192 -5.711711 -.0000090 .00007494 -.0009663 .00465101 .09670204 -.1213722 .47574667 2.6957932 * p-type ANO's (max 8 functions can be used) 15 8 5181.157 1227.461 398.2712 151.5867 63.69633 28.54733 13.26129 6.310352 2.951875 1.365370 0.611415 0.252548 0.101019 0.040408 0.016163 .00018724 -.0000643 .00001778 -.0000246 .00003719 -.0000550 .00003441 -.0001113 .00164139 -.0005635 .00015781 -.0002160 .00030354 -.0004423 .00074567 -.0009738 .00908304 -.0031425 .00086992 -.0012036 .00181821 -.0026841 .00167516 -.0054266 .03689507 -.0129043 .00362099 -.0049522 .00694324 -.0100919 .01739889 -.0230149 .11355987 -.0409507 .01136286 -.0157336 .02391533 -.0352776 .01936750 -.0750654 .25317899 -.0946030 .02679911 -.0365861 .05029716 -.0726365 .14811200 -.1777275 .38016762 -.1513956 .04214155 -.0594490 .09593973 -.1449412 -.0041436 -.2974459 .31019996 -.1141409 .03368180 -.0467846 .05786017 -.1424794 .63592456 -.1734499 .08777409 .16320565 -.0589850 .07944795 -.0884661 .31125939 -1.912957 2.9032510 .00294909 .47321733 -.1512272 .27628381 -.6566446 1.4389468 1.3110787 -4.899060 .00131937 .42451323 -.2034795 .27142188 .11031284 -2.780887 .71779745 4.6091875 -.0004215 .10183772 .11806167 -.7924697 1.6148571 1.8524065 -2.240148 -3.463537 .00021981 -.0016787 .69383947 -.4631748 -1.748496 -.0721023 2.9090753 2.5609351 -.0001063 .00283921 .31458515 .84321160 .31630342 -1.149425 -2.706450 -1.743320 .00003319 -.0007664 .01638688 .29045090 .63388041 .97774753 1.4239416 .76948015 * d-type ANO's (max 7 functions can be used) 10 7 134.3565 40.04189 15.12976 6.276990 2.781410 1.253602 0.557405 0.239759 0.095287 0.038115 .00082946 -.0006682 .00107015 -.0014503 .00228582 -.0031294 .00263994 .00686716 -.0054960 .00903555 -.0123965 .01652191 -.0294725 .06166057 .02978288 -.0241325 .03925759 -.0542237 .08713506 -.1321644 .16344794 .08973599 -.0729395 .12440155 -.1780062 .25177544 -.5363538 1.4012817 .19339831 -.1579535 .25010252 -.3354542 .54086998 -.2259544 -3.035784 .28934684 -.2164335 .28000335 -.1876683 -.6428651 1.9976274 3.1787823 .31794406 -.1822406 -.0889985 .78380039 -.8091268 -2.726692 -2.313647 .27588611 .12624548 -.6260252 .22363428 1.8533725 2.1638257 1.3279953 .15938332 .44805135 -.2487541 -1.287601 -1.651052 -1.240251 -.6350705 .07054351 .48413331 .81573964 .96413095 .76643894 .47141590 .22119573 * f-type ANO's (max 6 functions can be used) 6 6 4.2464 1.6831 .6671 .2644 .1048 .0415 .03908396 -.1220177 .23859369 -.4630200 .67086609 -1.110240 .13383140 -.3671189 .55423570 -.3852201 -.4990389 1.6821543 .36510792 -.4991231 -.1951449 1.1262301 -.2326857 -1.594071 .49496780 .25518397 -.7351700 -.8960775 .95139916 1.3132548 .25144472 .52213820 .65679222 .01836808 -1.381738 -1.002721 .03832938 .11207232 .26902177 .58238478 1.1075790 .56138082 * g-type ANO's (max 4 functions can be used) 4 4 2.4017 .9440 .3710 .1458 .10521998 -.3879583 -.5401546 -.9712723 .33971686 -.5519254 .06154673 1.4279071 .56411761 .18037356 .63268065 -1.206525 .28531137 .60415486 -.6737787 .63051175 ************************************************************************ /V.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * V Vanadium atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * V 4F(d3s2) 0.000 MCPF 0.200 * * V 4F(d3s2) 0.010 MCPF 0.200 * * V 6D(d4s) 0.000 MCPF 0.200 * * V 6S(d5) 0.000 MCPF 0.200 * * V+ 5D(d4) 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 23 * s-type ANO's (max 8 functions can be used) 21 8 3321857. 497435.6 113202.7 32063.33 10459.62 3775.506 1472.040 609.9331 265.2634 119.8607 55.44891 24.98372 11.88056 5.660311 2.495703 1.177866 0.520044 0.115965 0.058938 0.026946 0.010778 .00000883 -.0000026 .00000095 -.0000002 .00000041 -.0000007 .00000070 -.0000010 .00006866 -.0000204 .00000739 -.0000017 .00000326 -.0000054 .00000520 -.0000068 .00036099 -.0001075 .00003887 -.0000092 .00001661 -.0000272 .00002906 -.0000415 .00152213 -.0004539 .00016423 -.0000387 .00007314 -.0001222 .00011320 -.0001445 .00551165 -.0016501 .00059669 -.0001408 .00025215 -.0004100 .00045534 -.0006669 .01766850 -.0053400 .00193533 -.0004567 .00087231 -.0014655 .00130153 -.0016013 .05038288 -.0155934 .00565819 -.0013356 .00235836 -.0038066 .00443916 -.0066923 .12480875 -.0407234 .01489218 -.0035183 .00683812 -.0115934 .00968596 -.0112466 .25172615 -.0920841 .03404071 -.0080547 .01385685 -.0220919 .02820132 -.0447482 .35922653 -.1663647 .06349336 -.0150827 .03069543 -.0533435 .03801966 -.0365416 .27416445 -.1858041 .07421806 -.0177395 .02615091 -.0382363 .07857070 -.1494322 .06486325 .04585458 -.0190800 .00455364 .00874491 -.0290722 -.0683235 .19110584 -.0011662 .50807061 -.2857174 .07165822 -.1768010 .34559817 -.1473641 .06905681 .00198280 .50692043 -.4524590 .12029781 -.1591614 .25792818 -.8290211 1.6920091 -.0009224 .09430995 .09007795 -.0329731 -.0836276 .02175315 1.6312245 -4.969674 .00040988 -.0027022 .72508737 -.2473306 1.0114782 -2.402806 .23192924 5.2939638 -.0001702 .00240065 .42300422 -.2854831 -.2280242 2.7076750 -2.152147 -2.397203 .00007885 -.0006790 .02042977 .35331149 -2.269501 -.2510840 4.8952066 -.6675687 -.0000752 .00064630 -.0116477 .59079651 1.6065987 -2.025435 -5.963571 3.3872267 .00003493 -.0002988 .00432259 .22227516 .30163731 1.7930871 2.1703029 -4.301866 -.0000085 .00007268 -.0009541 .00404189 .13033433 -.0337238 .37871365 2.2468474 * p-type ANO's (max 8 functions can be used) 15 8 5777.377 1368.674 444.1233 169.0991 71.10191 31.90311 14.85109 7.085227 3.324422 1.541164 0.690520 0.285424 0.114170 0.045668 0.018267 .00018364 -.0000641 .00001786 -.0000293 .00003757 -.0000574 .00004717 -.0001129 .00161110 -.0005626 .00015831 -.0002555 .00031060 -.0004796 .00079787 -.0008559 .00893306 -.0031441 .00087602 -.0014369 .00184297 -.0028100 .00232320 -.0057177 .03640766 -.0129556 .00365295 -.0058937 .00715633 -.0110448 .01874096 -.0201905 .11255928 -.0413180 .01154370 -.0189794 .02447013 -.0372458 .02910045 -.0805350 .25238886 -.0961060 .02735364 -.0440556 .05280936 -.0816956 .15830173 -.1520328 .38048748 -.1545839 .04343197 -.0731849 .09891909 -.1530986 .05462061 -.3824546 .31047820 -.1148758 .03382935 -.0542949 .06201692 -.1586369 .54869931 .10026208 .08808031 .16825757 -.0611490 .10392677 -.1279437 .44880841 -2.074822 2.4643205 .00320003 .47522201 -.1559635 .35080196 -.6480029 1.2367060 1.8004150 -4.605526 .00136798 .41995647 -.1942334 .21455923 .26641426 -2.690040 .18305779 4.6197035 -.0003878 .10071516 .12128512 -.9117910 1.3780078 1.9075451 -1.888714 -3.667305 .00021436 -.0016510 .68002867 -.2994418 -1.668225 -.1590524 2.7107390 2.8215277 -.0001028 .00277481 .32526772 .79383862 .32032507 -1.092690 -2.583620 -1.963935 .00003206 -.0007462 .01640418 .24053483 .68719137 .95690944 1.3604979 .87298715 * d-type ANO's (max 7 functions can be used) 10 7 155.8527 46.49771 17.62999 7.354672 3.274051 1.482482 0.661351 0.284826 0.112899 0.045160 .00082402 -.0007370 .00111483 -.0016061 .00235870 -.0027983 .00402780 .00690787 -.0061568 .00949818 -.0138562 .01838356 -.0323184 .05226688 .03046120 -.0274669 .04217370 -.0622978 .09402233 -.1273511 .22010320 .09234492 -.0841448 .13485535 -.2093158 .30787651 -.6296057 1.2617760 .19856961 -.1807083 .27482529 -.3859719 .49646648 .12458911 -2.987561 .29427802 -.2359404 .27099699 -.0411623 -.9372764 1.6010531 3.3198081 .31782364 -.1545483 -.1780122 .90020360 -.2635308 -2.596387 -2.539682 .27361464 .19348164 -.6524956 -.1729446 1.5113702 2.2867920 1.5159407 .15457842 .46099507 -.0368649 -1.001205 -1.648354 -1.432847 -.7512656 .05137878 .41547911 .73380859 .90394104 .86279221 .58347956 .27056377 * f-type ANO's (max 6 functions can be used) 6 6 5.9066 2.3412 .9279 .3678 .1458 .0578 .04103165 -.1107858 .24098334 -.4514890 .67789259 -1.111353 .16050066 -.3830492 .57916148 -.3629818 -.4903053 1.6754158 .39186678 -.4698632 -.2682171 1.0985609 -.2482355 -1.603267 .46817414 .29209866 -.6823265 -.8963554 .97160264 1.3300267 .23292268 .51792182 .64138311 .00667185 -1.392102 -1.008632 .03878760 .11509426 .26286929 .61585876 1.0961342 .55364857 * g-type ANO's (max 4 functions can be used) 4 4 3.3406 1.3130 .5161 .2028 .09336339 -.3410268 .49376937 -.2056110 .31083775 -.5179423 -.0819660 .30412955 .47448495 .19167126 -.5326820 -.2643424 .23905823 .55279659 .57865717 .14211497 ************************************************************************ /Cr.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Cr Chromium atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Cr 7S(d5s) 0.000 MCPF 0.200 * * Cr 7S(d5s) 0.??? MCPF 0.200 * * Cr 5D(d4s2) 0.000 MCPF 0.200 * * Cr 5D(d6) 0.000 MCPF 0.200 * * Cr+ ??????? 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 24 * s-type ANO's (max 8 functions can be used) 21 8 6177194. 924929.5 210486.5 59620.05 19450.76 7022.056 2738.763 1135.814 495.0923 224.7487 105.3836 50.19359 22.24957 10.98265 5.383665 2.343685 1.105202 0.487848 0.089599 0.033423 0.013369 .00000453 -.0000014 .00000049 -.0000001 .00000022 -.0000004 .00000057 -.0000012 .00003521 -.0000106 .00000382 -.0000009 .00000164 -.0000027 .00000495 -.0000057 .00018515 -.0000555 .00002012 -.0000048 .00000920 -.0000147 .00002201 -.0000568 .00078168 -.0002344 .00008479 -.0000200 .00003566 -.0000585 .00011543 -.0000907 .00284001 -.0008546 .00030979 -.0000739 .00014466 -.0002294 .00031762 -.0010163 .00919119 -.0027776 .00100501 -.0002366 .00041229 -.0006823 .00144524 -.0005727 .02681960 -.0082331 .00299257 -.0007161 .00143310 -.0022555 .00281962 -.0115391 .07006655 -.0221543 .00805281 -.0018906 .00319367 -.0053539 .01243187 .00082352 .15802289 -.0536442 .01974039 -.0047509 .00983572 -.0153230 .01615043 -.0944889 .28468010 -.1108446 .04123838 -.0096465 .01526096 -.0263623 .07299220 .05848109 .34784190 -.1798118 .06982356 -.0171280 .03887358 -.0591042 .03281594 -.5273241 .21469596 -.1532613 .06194171 -.0139696 .01102886 -.0275075 .20421416 .66490439 .03639134 .15704605 -.0702821 .01468508 .01119258 .00607137 -.4066511 -1.952511 -.0023390 .55798352 -.3520653 .09575892 -.2755075 .41885794 -.0059639 7.6291413 .00157585 .40642734 -.3830360 .09291531 -.0244757 .18358054 -1.934850 -11.90154 -.0007032 .05485289 .26660971 -.0669435 -.1402895 -.3467947 6.1393726 10.920151 .00028399 -.0018377 .70724401 -.3057681 1.3913639 -1.982211 -6.585411 -6.814398 -.0001028 .00145363 .31331992 -.1700677 -.9758837 2.8306916 2.8140449 2.2547552 .00002443 -.0000765 .00785528 .74527867 -1.418835 -1.939406 -.0375438 -.4055322 -.0000169 .00023542 -.0036272 .39684274 1.7184583 .89050598 -1.110946 .09131826 .00000599 -.0000462 .00107928 .00528540 -.1521812 .33550718 1.0523679 .07126284 * p-type ANO's (max 8 functions can be used) 15 8 6268.921 1485.118 481.9146 183.5142 77.19005 34.65178 16.14846 7.710939 3.607154 1.667362 0.739088 0.301326 0.120530 0.048212 0.019285 .00018739 -.0000656 .00002114 -.0000428 .00004898 -.0000511 .00006531 -.0001281 .00164431 -.0005756 .00018614 -.0003679 .00041516 -.0005176 .00088093 -.0005734 .00912076 -.0032204 .00103814 -.0021020 .00240431 -.0025087 .00325738 -.0064793 .03719649 -.0132776 .00430205 -.0085030 .00960043 -.0120257 .02074716 -.0135075 .11492608 -.0423771 .01371148 -.0278731 .03196836 -.0329019 .04256650 -.0932997 .25692935 -.0983383 .03212876 -.0633242 .07142638 -.0934099 .17152030 -.0853080 .38335937 -.1569767 .05144403 -.1082859 .12916325 -.1241411 .14457122 -.5356592 .30473539 -.1086111 .03596735 -.0706248 .10060059 -.2137930 .39092669 .69000013 .08243436 .18485066 -.0764223 .17670897 -.3421204 .83665232 -2.420368 1.2536658 .00273624 .47596476 -.1942220 .57084961 -.8354989 .34600582 3.0695118 -3.353273 .00145719 .40672296 -.1856082 -.0357080 1.4164378 -2.124831 -1.595714 3.9343849 -.0003291 .10212740 .20105820 -1.256013 -.0497432 2.4811644 -.2690832 -3.647104 .00022833 -.0015565 .68652456 .40458459 -1.335998 -1.483469 1.5882811 3.2603958 -.0001021 .00275349 .26067748 .58709906 .97815558 -.1046105 -2.070752 -2.559945 .00003224 -.0007733 .00171746 .00688969 .25778321 .82880562 1.2990116 1.2482918 * d-type ANO's (max 8 functions can be used) 10 8 150.8341 44.99723 16.96088 7.040154 3.103878 1.375896 0.592282 0.242138 0.091284 0.036514 .00118076 -.0007317 .00147093 -.0019819 .00293042 -.0036589 .00783820 -.0336654 .00966118 -.0059386 .01221628 -.0163386 .02400180 -.0390196 .04556196 .03219555 .04140729 -.0258810 .05281196 -.0729836 .11269289 -.1593463 .37011736 -1.716260 .12131664 -.0761518 .16199100 -.2303703 .37251217 -.6785277 .85425727 2.8514356 .24095388 -.1505949 .29357778 -.3680624 .35632893 .49893128 -2.515853 -2.690986 .32484954 -.1687159 .23847460 .09367552 -.9766277 1.0046689 2.9615499 1.8749310 .32060330 -.0719464 -.2330891 .77748431 .00841508 -2.056937 -2.325097 -1.077098 .23605297 .19912700 -.5641504 -.1650367 1.2010561 1.9700826 1.4266032 .54132096 .09618844 .30980514 -.1872312 -.9983717 -1.464163 -1.331202 -.7484348 -.2500679 .02433110 .61183718 .71568988 .83634879 .77260007 .56566185 .28414257 .08967564 * f-type ANO's (max 6 functions can be used) 6 6 7.7139 3.0575 1.2119 .4803 .1904 .0755 .03904982 -.0921689 .20473737 -.3703472 .61620681 -1.183929 .16805148 -.3609068 .57457543 -.4450877 -.2081004 1.7196874 .40501469 -.4559056 -.1714447 .97410397 -.6652562 -1.578619 .45078646 .24749491 -.6972531 -.5084563 1.3308693 1.2270374 .22761472 .51827288 .45746728 -.4560229 -1.503973 -.8312239 .05358525 .19289890 .41964846 .82091235 .96516122 .38776843 * g-type ANO's (max 4 functions can be used) 4 4 4.3627 1.7148 .6740 .2649 .09899293 .25622855 .69331465 -.8839632 .37757706 .43342788 -.0578313 1.2816604 .52313249 -.1214369 -.7972606 -1.106184 .29987327 -.4941415 .79855974 .57647738 ************************************************************************ /Mn.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Mn Manganese atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Mn 6S(d5s2) 0.000 MCPF 0.200 * * Mn 6S(d5s2) 0.010 MCPF 0.200 * * Mn 6D(d6s) 0.000 MCPF 0.200 * * Mn 4F(d7) 0.000 MCPF 0.200 * * Mn+ 7S(d5s) 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 25 * s-type ANO's (max 8 functions can be used) 21 8 3960805. 593115.5 134976.8 38230.67 12471.54 4501.743 1755.212 727.3039 316.3678 143.0098 66.21805 29.91896 14.30318 6.839451 3.012374 1.418808 0.623624 0.134098 0.065548 0.029584 0.011834 .00000874 -.0000026 .00000097 -.0000002 .00000035 -.0000007 .00000086 -.0000010 .00006798 -.0000205 .00000754 -.0000018 .00000278 -.0000058 .00000625 -.0000074 .00035740 -.0001078 .00003963 -.0000094 .00001423 -.0000288 .00003619 -.0000425 .00150705 -.0004553 .00016747 -.0000398 .00006222 -.0001299 .00013439 -.0001583 .00545756 -.0016552 .00060841 -.0001445 .00021660 -.0004351 .00057351 -.0006729 .01749973 -.0053576 .00197443 -.0004699 .00074071 -.0015590 .00152212 -.0017995 .04993510 -.0156566 .00577534 -.0013712 .00203365 -.0040421 .00567100 -.0066425 .12388065 -.0409510 .01523348 -.0036322 .00580329 -.0123698 .01108897 -.0132033 .25049690 -.0928723 .03492024 -.0083049 .01207351 -.0235615 .03703101 -.0434664 .35895921 -.1684245 .06548772 -.0157294 .02604552 -.0574136 .04081039 -.0500572 .27590166 -.1891878 .07702395 -.0184252 .02385161 -.0411084 .11359020 -.1339672 .06596040 .04616512 -.0195455 .00436727 .00485288 -.0323033 -.1239324 .13606088 -.0012372 .51471840 -.3005826 .07696053 -.1473013 .37768105 -.1093955 .27189303 .00195629 .50418495 -.4562535 .12103875 -.1459495 .26094306 -1.224961 1.4745861 -.0009071 .09186063 .12027269 -.0396616 -.0354716 -.0050120 2.7650131 -5.245831 .00039751 -.0025870 .72812934 -.2631384 .77851701 -2.432652 -1.148133 6.3171533 -.0001593 .00230804 .40324535 -.2629456 -.0807084 2.7044847 -1.328014 -3.566027 .00006825 -.0005992 .01779610 .43299071 -2.046530 -.1886359 4.4658121 1.5693211 -.0000647 .00056841 -.0101819 .54643391 1.2305396 -1.984475 -6.154583 .05076783 .00003125 -.0002737 .00400366 .19067476 .54467078 1.8106923 3.0596419 -2.174854 -.0000079 .00006891 -.0009240 -.0002215 .08868424 -.1521510 -.1784082 1.7203416 * p-type ANO's (max 8 functions can be used) 15 8 7048.271 1669.678 541.8571 206.4295 86.89334 39.06309 18.24725 8.741289 4.119332 1.914804 0.857893 0.354950 0.141980 0.056792 0.022717 .00017838 -.0000639 .00001764 -.0000352 .00003827 -.0000547 .00005396 -.0001415 -.0004826 .00156682 -.0005610 .00015601 -.0003059 .00032349 -.0005149 .00080032 -.0005553 .01044426 .00871540 -.0031465 .00086965 -.0017361 .00188621 -.0026997 .00268301 -.0070815 -.0243179 .03571612 -.0130398 .00363280 -.0071221 .00752973 -.0120236 .01893382 -.0131945 .26412304 .11121532 -.0419216 .01162417 -.0232595 .02535636 -.0360764 .03485681 -.1028433 -.3612370 .25160511 -.0985734 .02770210 -.0541806 .05694881 -.0933107 .15977682 -.0781418 3.0216564 .38123080 -.1596252 .04470706 -.0919950 .10353017 -.1416660 .10213504 -.6158736 -6.270724 .31029020 -.1150729 .03304798 -.0671771 .07872645 -.2086819 .50439901 .64901297 6.6844700 .08812067 .17705150 -.0626066 .13777231 -.1922694 .67105097 -2.267905 1.6993491 -4.984907 .00359901 .47737788 -.1610873 .46888224 -.6913723 .84618017 2.3112011 -4.029803 3.0710681 .00145213 .41264499 -.1769052 .10208168 .61487765 -2.435228 -.3941252 4.4509743 -1.644772 -.0003342 .09948657 .12091273 -1.045961 .92077357 1.9381038 -1.484440 -3.782614 .83261457 .00020601 -.0015978 .64429185 -.0694511 -1.515377 -.2709080 2.4865239 3.0234311 -.4428750 -.0000973 .00267826 .35827295 .68819973 .36824918 -1.065436 -2.448130 -2.119262 .22419984 .00003032 -.0007155 .01972486 .18214327 .70160792 .99859212 1.2827484 .92705761 -.0769449 * d-type ANO's (max 7 functions can be used) 10 7 199.8357 59.72176 22.74772 9.565003 4.285499 1.950975 0.872796 0.375621 0.148009 0.059204 .00086891 -.0006141 .00124531 -.0014435 .00222581 -.0023552 .00447956 -.0398297 .00740550 -.0051723 .01084024 -.0124306 .01898880 -.0338838 .04542668 .11926241 .03343543 -.0237547 .04918383 -.0580733 .09232563 -.1139997 .22945095 -1.910099 .10222306 -.0726328 .16008166 -.1953527 .33205016 -.6999566 1.2380564 3.0008544 .21763820 -.1584041 .32014185 -.3745566 .50021708 .30744285 -3.006325 -2.775730 .31388649 -.2022489 .26650740 .04875241 -1.019763 1.4119725 3.4161670 1.9439010 .32265141 -.1223759 -.2815251 .78022240 -.1646050 -2.509799 -2.670378 -1.133920 .24897735 .19545298 -.5757098 -.1124107 1.4349364 2.2653144 1.6162205 .56920635 .11555483 .39788322 -.0703426 -1.104248 -1.566224 -1.411257 -.8021808 -.2506174 .03978048 .51436971 .67373316 .97098943 .78798753 .56051661 .28599915 .08453745 * f-type ANO's (max 6 functions can be used) 6 6 9.5413 3.7818 1.4990 .5941 .2355 .0933 .03498523 -.0802442 .16572786 -.3204812 .57319223 -1.226415 .15976609 -.3483093 .57437755 -.5500650 -.1036068 1.7021396 .39648688 -.4783902 -.1019929 1.0196891 -.7600369 -1.506887 .45515610 .22560179 -.7524029 -.4858920 1.3784874 1.1506419 .23977597 .52997079 .45286160 -.4735972 -1.518737 -.7816425 .05663872 .19214405 .43555178 .80734613 .97413210 .37209785 * g-type ANO's (max 4 functions can be used) 4 4 5.3963 2.1210 .8337 .3277 .08170016 -.3031187 .64839085 1.0126400 .34540706 -.6066715 .02836825 -1.406967 .52930680 .11185796 -.8481356 1.1771796 .34012540 .65216468 .79339487 -.6031713 ************************************************************************ /Fe.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Fe Iron atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Fe 5D(d6s2) 0.000 MCPF 0.200 * * Fe 5D(d6s2) 0.015 MCPF 0.200 * * Fe 5F(d7s) 0.000 MCPF 0.200 * * Fe 3F(d8) 0.000 MCPF 0.200 * * Fe+ 6D(d6s) 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 26 * s-type ANO's (max 8 functions can be used) 21 8 4316265. 646342.4 147089.7 41661.52 13590.77 4905.750 1912.746 792.6043 344.8065 155.8999 72.23091 32.72506 15.66762 7.503483 3.312223 1.558471 0.683914 0.146757 0.070583 0.031449 0.012580 .00000869 -.0000026 .00000085 -.0000002 .00000035 -.0000007 .00000081 -.0000010 .00006755 -.0000202 .00000660 -.0000018 .00000273 -.0000057 .00000587 -.0000070 .00035514 -.0001065 .00003471 -.0000094 .00001401 -.0000287 .00003390 -.0000407 .00149758 -.0004495 .00014670 -.0000397 .00006113 -.0001281 .00012625 -.0001507 .00542368 -.0016347 .00053293 -.0001438 .00021326 -.0004333 .00053681 -.0006437 .01739498 -.0052934 .00173043 -.0004680 .00072769 -.0015352 .00143200 -.0017117 .04966288 -.0154862 .00506478 -.0013658 .00200474 -.0040396 .00530524 -.0063667 .12335573 -.0405985 .01338915 -.0036226 .00570613 -.0121633 .01046250 -.0125269 .25002288 -.0925040 .03080255 -.0082964 .01195172 -.0237436 .03466553 -.0417984 .35990369 -.1690500 .05821825 -.0157706 .02569755 -.0563141 .03881305 -.0470446 .27899279 -.1922840 .06938655 -.0185872 .02403849 -.0434858 .10640664 -.1300846 .06684859 .04532080 -.0166827 .00410355 .00461023 -.0274669 -.1142585 .13536565 -.0053045 .52919124 -.2807190 .07759402 -.1450720 .35854227 -.0805555 .16628852 -.0021942 .52613699 -.4350295 .12054486 -.1470185 .29723727 -1.221339 1.7057170 -.0015672 .08634042 .13102653 -.0409131 -.0228404 -.0556067 2.6254050 -5.397689 .00070059 -.0366666 .72871523 -.2624671 .74958123 -2.357863 -.9638793 6.1815820 -.0000133 -.0164420 .39852762 -.2576817 -.0772963 2.6221971 -1.398192 -3.261505 .00007584 -.0013802 .01733967 .43339758 -1.928009 -.0969618 4.1494727 .90032804 -.0000682 .00098672 -.0096616 .54662556 1.0656945 -1.991049 -5.409749 .99723153 .00003286 -.0004385 .00385198 .18747114 .60856319 1.7209050 2.3564495 -2.752248 -.0000084 .00010903 -.0009097 .00270482 .09196064 -.1005195 .12730233 1.8620910 * p-type ANO's (max 8 functions can be used) 15 8 7721.489 1829.126 593.6280 226.2054 95.26145 42.85920 20.04971 9.620885 4.541371 2.113500 0.947201 0.391243 0.156497 0.062599 0.025040 .00017940 -.0000553 .00001827 -.0000346 .00003991 -.0000545 .00006248 -.0001661 -.0005722 .00157653 -.0004858 .00016138 -.0003021 .00034847 -.0005660 .00080567 -.0002349 .01113891 .00878209 -.0027322 .00090232 -.0017071 .00197164 -.0026979 .00309858 -.0082767 -.0291864 .03607769 -.0113692 .00377265 -.0070639 .00815407 -.0133077 .01915800 -.0055139 .27748838 .11272928 -.0368480 .01213515 -.0230082 .02661734 -.0360385 .04130870 -.1219969 -.4466693 .25609280 -.0875078 .02898861 -.0542434 .06262644 -.1060966 .16004548 .00604987 3.2138760 .38909425 -.1433072 .04708145 -.0911168 .10665344 -.1308655 .14569937 -.8384339 -6.345735 .31513025 -.0997609 .03395627 -.0677305 .09339326 -.2728610 .46212609 1.1486923 6.4875631 .07892748 .18578570 -.0672107 .14812742 -.2355891 .87476561 -2.465280 .94170997 -4.669178 -.0195952 .47909012 -.1728765 .46037011 -.6834363 .58764224 2.8614131 -3.362567 2.8146956 -.0183793 .40815100 -.1662075 .03915707 .63114560 -2.294240 -1.060446 4.1470776 -1.493014 -.0050537 .09750333 .14589742 -.9133288 .89696110 1.9283610 -.9677636 -3.809970 .75651702 .00027944 -.0015518 .61178551 -.1569658 -1.382060 -.2812893 2.1615229 3.2168655 -.4064951 -.0002231 .00263138 .35925888 .64005451 .16944946 -1.038708 -2.253774 -2.313923 .20776462 .00006381 -.0007026 .04073564 .28359879 .76562060 .93879985 1.1863003 1.0139617 -.0716581 * d-type ANO's (max 7 functions can be used) 10 7 217.3688 64.99976 24.77314 10.43614 4.679653 2.125622 0.945242 0.402685 0.156651 0.062660 .00090859 -.0007237 .00125891 -.0016193 .00209633 -.0018965 .00476192 -.0420564 .00775703 -.0061290 .01092111 -.0139403 .01981104 -.0353407 .04004455 .14882168 .03509608 -.0281316 .04980135 -.0654238 .08767694 -.0947148 .22326433 -1.951290 .10690639 -.0862305 .16077486 -.2210534 .35342277 -.7510454 1.2235647 3.0168533 .22354778 -.1837914 .32346144 -.4183677 .46566332 .49963991 -2.968507 -2.760167 .31482281 -.2230041 .24231987 .18487331 -1.184185 1.1257590 3.3916974 1.9189267 .31706314 -.0994840 -.3448707 .78688109 .22287923 -2.313790 -2.691361 -1.116445 .24533968 .24250462 -.5496404 -.3431158 1.1216886 2.2445109 1.6732141 .56228806 .11980182 .42175965 .03680085 -.8704182 -1.511151 -1.501002 -.8667367 -.2513203 .04248366 .43580570 .65109526 .90154758 .84889270 .63294990 .32293178 .08667542 * f-type ANO's (max 6 functions can be used) 6 6 11.2749 4.4690 1.7713 .7021 .2783 .1103 .03258762 -.0737873 .15048476 -.3245757 .57593078 -1.226507 .15612854 -.3571723 .61759584 -.5736524 -.1783540 1.6712348 .40094745 -.4833309 -.1524651 1.1268861 -.6260514 -1.485194 .45321069 .23975434 -.7440038 -.6833202 1.2778847 1.1701466 .23899828 .52100979 .50331812 -.2813075 -1.526375 -.8345508 .05966161 .18732479 .38453654 .71794260 1.0455930 .41842660 * g-type ANO's (max 4 functions can be used) 4 4 6.3768 2.5064 .9851 .3872 -.0718181 -.2927576 .59985778 -.7752615 -.3567204 -.6034929 .01174938 1.0695831 -.5171641 .16179085 -.7618243 -.9065252 -.2939848 .62253897 .74342225 .47321069 ************************************************************************ /Co.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Co Cobolt atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Co 4F(d7s2) 0.000 MCPF 0.200 * * Co 4F(d7s2) 0.??? MCPF 0.200 * * Co 4D(d8s) 0.000 MCPF 0.200 * * Co 2D(d9) 0.000 MCPF 0.200 * * Co+ ?????? 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 27 * s-type ANO's (max 8 functions can be used) 21 8 4676708. 700317.2 159373.0 45140.67 14725.75 5315.448 2072.498 858.8231 373.6437 168.9682 78.31971 35.53724 17.04735 8.175534 3.611578 1.697468 0.743636 0.158325 0.075009 0.033093 0.013237 .00000862 -.0000026 .00000098 -.0000002 .00000044 -.0000007 .00000067 -.0000010 .00006703 -.0000204 .00000762 -.0000017 .00000347 -.0000055 .00000496 -.0000073 .00035243 -.0001075 .00004004 -.0000089 .00001770 -.0000279 .00002820 -.0000422 .00148616 -.0004538 .00016923 -.0000379 .00007793 -.0001222 .00010728 -.0001581 .00538250 -.0016500 .00061484 -.0001373 .00026886 -.0004247 .00044435 -.0006660 .01726474 -.0053419 .00199594 -.0004468 .00093001 -.0014568 .00122610 -.0018044 .04930401 -.0156239 .00584290 -.0013053 .00252087 -.0039918 .00436638 -.0065650 .12253550 -.0409288 .01543990 -.0034624 .00732687 -.0114626 .00906970 -.0132991 .24860382 -.0931274 .03551543 -.0079487 .01498118 -.0238679 .02829761 -.0429058 .35837905 -.1696550 .06696125 -.0151248 .03342105 -.0522248 .03494891 -.0508896 .27841055 -.1924509 .07961678 -.0179403 .02931208 -.0483693 .08403478 -.1310410 .06785877 .04347139 -.0187210 .00395775 .00996532 -.0119317 -.0820874 .13014281 -.0011575 .51737043 -.3104228 .07479185 -.1961004 .30946349 -.0853252 .14081641 .00192304 .50464645 -.4605415 .11490079 -.1762649 .39054298 -.9968384 1.9027016 -.0008896 .09201286 .13587243 -.0422338 -.0386191 -.2853214 2.0696525 -5.664310 .00038521 -.0023455 .73020264 -.2468642 1.0841513 -2.059034 -.5272583 6.1328756 -.0001514 .00224229 .39330008 -.2419882 -.4262671 2.5781278 -1.418355 -2.895617 .00006126 -.0005385 .01679521 .37226088 -1.919562 -.6181502 3.4922751 -.0443428 -.0000567 .00050121 -.0093016 .56759555 1.3732252 -1.307667 -4.081620 2.3067771 .00002784 -.0002456 .00375185 .21737935 .27764584 1.3226252 1.0653131 -3.404979 -.0000073 .00006422 -.0009060 .00352473 .13569011 .10033553 .75922506 1.8766262 * p-type ANO's (max 8 functions can be used) 15 8 8421.842 1995.000 647.4855 246.7795 103.9689 46.81052 21.92703 10.53715 4.980678 2.319824 1.039609 0.428921 0.171568 0.068627 0.027451 .00017491 -.0000640 .00001883 -.0000383 .00003985 -.0000537 .00006911 -.0001822 -.0006813 .00153773 -.0005624 .00016619 -.0003362 .00035808 -.0005927 .00077512 -.0000350 .01185763 .00857464 -.0031626 .00093163 -.0018945 .00197283 -.0026636 .00343876 -.0090435 -.0351219 .03528967 -.0131653 .00389907 -.0078932 .00841770 -.0140016 .01847170 -.0007218 .29243259 .11048562 -.0425877 .01259829 -.0256796 .02674396 -.0356191 .04674610 -.1345115 -.5501895 .25156273 -.1009536 .03016538 -.0611228 .06551271 -.1134129 .15132134 .06049949 3.4145381 .38208843 -.1640955 .04922893 -.1020196 .10577100 -.1240218 .19630074 -.9998335 -6.498506 .30945671 -.1146114 .03475151 -.0772885 .10794079 -.3189137 .38612866 1.5462246 6.4934771 .08757280 .18585070 -.0718809 .18257783 -.2925776 1.0561700 -2.544209 .30457211 -4.586520 .00382659 .48071243 -.1828456 .51785755 -.6541275 .30098162 3.2431707 -2.753196 2.7289529 .00151229 .40513114 -.1534736 -.0555423 .76754227 -2.121820 -1.602917 3.8075851 -1.435592 -.0002853 .09651019 .15599366 -.9399717 .67550465 1.9830532 -.4972342 -3.748121 .72480317 .00020138 -.0015578 .59752058 -.0557778 -1.321974 -.4347818 1.8487048 3.3157523 -.3899526 -.0000928 .00261271 .36419424 .61553966 .22022438 -.9317457 -2.089225 -2.447135 .19961795 .00002894 -.0006972 .04018451 .23599688 .76020008 .91738297 1.1324392 1.0846333 -.0688871 * d-type ANO's (max 8 functions can be used) 10 7 237.5928 71.08881 27.11903 11.44826 5.139542 2.332694 1.034030 0.437899 0.168963 0.067585 .00092701 -.0008472 .00120627 -.0017141 .00205156 -.0016947 .00531521 -.0424456 .00793865 -.0072160 .01046468 -.0149083 .02182970 -.0366378 .03504843 .15476117 .03606409 -.0332324 .04802992 -.0695053 .08697792 -.0863703 .23581848 -1.962433 .10968155 -.1023159 .15456282 -.2375036 .39857288 -.7964566 1.1666813 3.0345805 .22645775 -.2139503 .31068293 -.4510802 .41507497 .71535861 -2.900482 -2.779097 .31367762 -.2429566 .20905209 .26005331 -1.333353 .78568134 3.3754224 1.9355067 .31243547 -.0662031 -.3593479 .80108242 .58326826 -2.067429 -2.746977 -1.130112 .24628330 .29378188 -.5128844 -.4713708 .79678895 2.2083869 1.7688814 .57352581 .12633171 .41673019 .07429744 -.7172104 -1.370394 -1.606102 -.9608380 -.2608512 .03900343 .37130918 .68550193 .82498909 .82987168 .72071882 .37382497 .09195193 * f-type ANO's (max 8 functions can be used) 6 6 12.8403 5.0894 2.0172 .7996 .3169 .1256 .03236906 -.0745389 .14591657 -.3323296 .60103182 -1.212804 .15788753 -.3766774 .63322144 -.5772782 -.2682159 1.6474973 .41073331 -.4748131 -.2037817 1.1847129 -.5009299 -1.481590 .45170693 .27648132 -.7136340 -.8030955 1.1833548 1.2040361 .22855470 .50315310 .53295503 -.1552880 -1.506507 -.8962757 .05597529 .17676002 .36751161 .65459913 1.0737228 .46841787 * g-type ANO's (max 8 functions can be used) 4 4 7.2621 2.8544 1.1219 .4410 -.0594147 .31279874 -.6965410 .99927841 -.3498351 .62959057 .02955342 -1.384018 -.5066564 -.2105011 .83710582 1.1942859 -.2718922 -.6000994 -.8666503 -.6369931 ************************************************************************ /Ni.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Ni Nickel atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Ni 3F(d8s2) 0.000 MCPF 0.200 * * Ni 3F(d8s2) 0.015 MCPF 0.200 * * Ni 3D(d9s) 0.000 MCPF 0.200 * * Ni 1S(d10) 0.000 MCPF 0.200 * * Ni+ 2D(d9) 0.000 MCPF 0.200 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 28 * s-type ANO's (max 8 functions can be used) 21 8 5048010. 755918.1 172026.2 48724.57 15894.89 5737.468 2237.051 927.0302 403.3461 182.4282 84.58917 38.42293 18.46879 8.868190 3.918870 1.839853 0.804663 0.169846 0.079370 0.034700 0.013880 .00000859 -.0000026 .00000098 -.0000002 .00000045 -.0000007 .00000086 -.0000011 .00006676 -.0000204 .00000766 -.0000017 .00000355 -.0000056 .00000627 -.0000090 .00035102 -.0001076 .00004028 -.0000089 .00001809 -.0000290 .00003641 -.0000442 .00148024 -.0004541 .00017022 -.0000375 .00007957 -.0001262 .00013477 -.0002033 .00536128 -.0016512 .00061846 -.0001362 .00027478 -.0004421 .00057704 -.0006615 .01719845 -.0053463 .00200801 -.0004432 .00094963 -.0015017 .00152697 -.0024644 .04912754 -.0156411 .00587968 -.0012948 .00257818 -.0041660 .00571489 -.0061019 .12216703 -.0409988 .01554882 -.0034381 .00748691 -.0117984 .01115038 -.0198733 .24810883 -.0933929 .03580902 -.0079000 .01536155 -.0250661 .03757780 -.0355458 .35826234 -.1704003 .06764847 -.0150693 .03423588 -.0535867 .04129612 -.0966771 .27910233 -.1937400 .08065478 -.0179107 .03032359 -.0523617 .11727594 -.0583330 .06830145 .04354049 -.0189262 .00392193 .00992020 -.0078368 -.1272878 -.0934702 -.0011835 .51950274 -.3154584 .07504682 -.2013734 .31051000 -.0582180 .75915216 .00191625 .50372386 -.4611078 .11324246 -.1830388 .44043500 -1.499582 1.3006597 -.0008845 .09139081 .14489869 -.0439357 -.0217528 -.3962250 3.4924071 -6.124254 .00038171 -.0022736 .73044873 -.2443838 1.0974998 -2.005365 -2.190765 8.0238672 -.0001483 .00220816 .38778553 -.2348542 -.4679771 2.6304708 -.5455901 -5.046032 .00005854 -.0005133 .01622800 .36865540 -1.854982 -.8055990 3.5960644 3.8279533 -.0000537 .00047484 -.0089148 .57243374 1.3222116 -1.120927 -5.237586 -3.839624 .00002661 -.0002348 .00364398 .21592434 .29731170 1.3686309 2.7668854 1.3803078 -.0000071 .00006236 -.0008965 .00028770 .11571621 -.0154283 -.1683986 .13715752 * p-type ANO's (max 8 functions can be used) 15 8 9148.796 2167.171 703.3857 268.1342 113.0078 50.91339 23.87740 11.48924 5.436884 2.533837 1.135309 0.467891 0.187156 0.074862 0.029945 .00017357 -.0000640 .00001962 -.0000429 .00004465 -.0000495 .00007492 .00152657 -.0005629 .00017312 -.0003784 .00042103 -.0005791 .00072143 .00852129 -.0031692 .00097223 -.0021280 .00221461 -.0024593 .00372753 .03513410 -.0132183 .00407438 -.0089146 .00994005 -.0137421 .01723879 .11025027 -.0428710 .01321023 -.0289804 .03007484 -.0329468 .05160920 .25168061 -.1019674 .03171293 -.0694999 .07851525 -.1129689 .13785585 .38250457 -.1659257 .05192371 -.1156346 .11657619 -.1126527 .24807384 .30893669 -.1141167 .03605129 -.0901824 .15823133 -.3393311 .26394793 .08722897 .18968805 -.0772532 .22442351 -.4693645 1.2317926 -2.464059 .00392062 .48171716 -.1941497 .59429596 -.6653167 -.1771550 3.4121318 .00153919 .40202033 -.1477233 -.1622569 1.2479905 -1.713784 -2.011472 -.0002655 .09551929 .17187531 -1.034043 .06088248 2.0981372 -.0421967 .00019937 -.0015489 .60426626 .15003199 -1.224016 -.9419235 1.5201981 -.0000909 .00258826 .35544105 .61273403 .59511470 -.5823576 -1.985317 .00002837 -.0006906 .02125057 .09486061 .50804733 .95110917 1.1789974 * d-type ANO's (max 7 functions can be used) 10 7 258.8667 77.49604 29.58972 12.51527 5.624468 2.551303 1.128060 0.475373 0.182128 0.072851 .00095252 -.0009261 .00123665 -.0017787 .00201937 -.0017255 .00817994 -.0079244 .01074816 -.0157175 .02331777 -.0374209 .03730818 -.0366267 .04958935 -.0727320 .08728668 -.0890363 .11328720 -.1130537 .15987740 -.2541176 .43666374 -.8372345 .23147573 -.2326325 .31923224 -.4630912 .33746420 .91659382 .31613597 -.2493503 .17919012 .36602757 -1.392160 .46290674 .31084320 -.0353269 -.4130720 .75610368 .84327465 -1.803471 .24210237 .32694740 -.4749400 -.6047182 .52596860 2.1157706 .12298386 .41969843 .17118431 -.5581049 -1.258603 -1.654463 .03516757 .31817544 .63979396 .78181900 .83751331 .78531829 * f-type ANO's (max 6 functions can be used) 6 6 14.2156 5.6345 2.2333 0.8852 0.3509 0.1391 .03449541 -.0779649 .15327657 -.3583346 .66710855 .16793185 -.3935911 .64450372 -.5422091 -.4195490 .42354035 -.4564942 -.2641527 1.2117554 -.3167293 .44325993 .31147596 -.6774664 -.9105044 1.0335596 .21579087 .49201071 .56328287 -.0317133 -1.439519 .05136224 .16482549 .34102044 .59642445 1.0790177 * g-type ANO's (max 4 functions can be used) 4 4 8.0399 3.1601 1.2421 0.4882 .06441670 .23374941 -.6226194 -.5345585 .39422643 .43638821 .07673291 .75288227 .54552056 -.1801696 .68610126 -.6639900 .26876227 -.4040997 -.7581233 .36172785 ************************************************************************ /Cu.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Cu copper atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Cu 2S(d10s) 0.000 MCPF 0.250 * * Cu 2S(d10s) 0.005 MCPF 0.250 * * Cu 2D(d9s2) 0.000 MCPF 0.250 * * Cu+ 1S(d10) 0.000 MCPF 0.250 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 29 * s-type ANO's (max 8 functions can be used) 21 8 9148883. 1369956. 311782.6 88318.80 28815.53 10403.46 4057.791 1682.974 733.7543 333.2677 156.4338 74.69721 33.32262 16.62237 8.208260 3.609400 1.683449 0.733757 0.110207 0.038786 0.015514 .00000446 -.0000014 .00000051 -.0000001 .00000023 -.0000004 .00000057 -.0000004 .00003469 -.0000107 .00000399 -.0000008 .00000168 -.0000029 .00000453 -.0000023 .00018239 -.0000561 .00002101 -.0000045 .00000943 -.0000154 .00002305 -.0000208 .00077001 -.0002370 .00008857 -.0000187 .00003654 -.0000634 .00010178 -.0000403 .00279764 -.0008638 .00032360 -.0000695 .00014823 -.0002388 .00035130 -.0003651 .00905596 -.0028083 .00105019 -.0002203 .00042258 -.0007463 .00122040 -.0003145 .02644076 -.0083298 .00312936 -.0006753 .00146999 -.0023287 .00335444 -.0040766 .06918041 -.0224540 .00843864 -.0017612 .00328324 -.0059489 .00999049 -.0008187 .15647987 -.0545657 .02077023 -.0045222 .01014895 -.0156905 .02190012 -.0327459 .28318803 -.1133921 .04369710 -.0090430 .01588483 -.0304429 .05407196 .01311414 .34834744 -.1851260 .07460186 -.0167018 .04068724 -.0590770 .07563410 -.1783570 .21729716 -.1587381 .06696043 -.0128842 .01192632 -.0416723 .10389402 .21183133 .03723951 .16600910 -.0794426 .01333561 .01022034 .03684613 -.1401680 -.6562555 -.0025807 .56808838 -.3848752 .09790588 -.2916877 .38295335 -.5126665 2.2531713 .00156037 .39505047 -.3724662 .07249738 -.0233203 .36386434 -1.350398 -2.365242 -.0006799 .05193438 .31938583 -.0605655 -.0655306 -.8379095 5.6933879 -.0447763 .00026190 -.0010578 .70435862 -.2971844 1.3229446 -1.332775 -6.489476 2.0200703 -.0000868 .00123941 .27996239 -.1063761 -1.055941 2.3585238 2.9509294 -1.742554 .00001768 -.0001197 .00579101 .79532714 -1.230878 -1.828465 -.3349516 1.8773472 -.0000129 .00008857 -.0026652 .30758247 1.6531394 1.2032456 -.6736226 -3.248054 .00000485 -.0000340 .00095219 .01483550 -.2015516 .04477909 .84894095 2.2829914 * p-type ANO's (max 8 functions can be used) 15 8 9713.253 2300.889 746.7706 284.6806 119.9999 54.07386 25.37321 12.20962 5.757421 2.673402 1.186835 0.481593 0.192637 0.077055 0.030822 .00017835 -.0000658 .00002261 -.0000470 .00004948 -.0000495 .00008517 -.0001987 -.0007302 .00156858 -.0005782 .00019824 -.0004156 .00048665 -.0005750 .00066685 .00010688 .01199792 .00875434 -.0032566 .00112044 -.0023277 .00245539 -.0024586 .00423607 -.0098429 -.0378740 .03608107 -.0135780 .00466570 -.0097925 .01150309 -.0136626 .01591961 .00266811 .29705011 .11299149 -.0439985 .01521575 -.0316589 .03321540 -.0329894 .05943582 -.1476665 -.6126158 .25664086 -.1041809 .03608110 -.0759931 .09109846 -.1116608 .12028889 .10356637 3.5320896 .38518747 -.1676802 .05925497 -.1244749 .12482896 -.1175665 .32080284 -1.174691 -6.629590 .30288080 -.1071443 .03709927 -.0955157 .19632255 -.3155263 .05813442 2.1301986 6.5710761 .08164476 .20500459 -.0933945 .27896165 -.6786917 1.3818450 -2.249675 -.7761208 -4.595282 .00338807 .48293963 -.2290024 .62767588 -.4986374 -.7132927 3.4652132 -1.559746 2.7024379 .00157696 .39022329 -.1232369 -.3261519 1.4798113 -1.109036 -2.381532 2.9462025 -1.401881 -.0002208 .09437742 .23118244 -1.000990 -.4634203 1.9212999 .45280515 -3.377708 .71170212 .00021195 -.0015448 .60241087 .33267140 -.9305540 -1.200003 1.1267670 3.3276109 -.3931350 -.0000895 .00264387 .30652419 .54404043 .69217014 -.3179660 -1.812136 -2.617140 .20357363 .00002842 -.0007274 .01307756 .05542395 .36845722 .93548985 1.1659415 1.2041812 -.0704246 * d-type ANO's (max 7 functions can be used) 10 7 249.3497 74.63837 28.37641 11.94893 5.317646 2.364417 1.012386 0.406773 0.147331 0.058932 .00126396 -.0015531 .00186923 -.0023354 .00250414 -.0057025 .00930261 -.0373750 .01063885 -.0131130 .01612505 -.0229071 .03579454 -.0349112 -.0067535 .10324355 .04720950 -.0589550 .07240919 -.0939470 .11182291 -.2494571 .38333144 -1.833120 .13793658 -.1778206 .23628626 -.3767594 .69073690 -.9131010 .17245148 2.9776203 .26266752 -.3271681 .38296124 -.3271353 -.4708926 2.1426159 -1.302479 -2.818200 .33241634 -.2409974 -.1679375 .95009693 -.9338754 -1.988746 2.0728802 2.0198438 .30779901 .18960651 -.6824603 -.0464879 1.6653446 .90197359 -2.255809 -1.234698 .21664096 .50340449 .08869927 -.8856022 -1.121440 .19401292 2.0769921 .69506435 .08407717 .30703593 .60278641 .54282853 .03505111 -.9173050 -1.849904 -.4017728 .00504377 .03253971 .14438102 .32722396 .52780363 .85028700 1.1691264 .19290830 * f-type ANO's (max 6 functions can be used) 6 6 15.4333 6.1172 2.4246 0.9610 0.3809 0.1510 .03901817 -.0843767 .16168310 -.3855035 .77156950 -1.091683 .18754340 -.4143733 .63482614 -.5020200 -.6094222 1.5665036 .44621247 -.4172357 -.3107576 1.2054355 -.1162023 -1.532486 .42647410 .35876802 -.6318876 -.9452050 .87171529 1.3863123 .19155912 .47774575 .56734018 .01430769 -1.333118 -1.150616 .04165182 .15423758 .35009788 .57235196 1.0308811 .65774709 * g-type ANO's (max 4 functions can be used) 4 4 8.7286 3.4308 1.3485 0.5300 .06945941 -.3791541 .74921737 -.9508429 .43698748 -.5966263 -.2169881 1.3838049 .54147510 .36137813 -.6713561 -1.278381 .21743974 .51267837 .87570242 .73274226 ************************************************************************ /Zn.ano.Pou.21s15p10d6f4g.8s7p6d5f4g. R. Pou-Amerigo, M. Merchan, I. Nesbot-Gil, P.-O. Widmark and B.O. Roos Theor. Chim. Acta, 92, 149 (1995) ************************************************************************ * Zn Zinc atom * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * * * Contraction: State Field Method Weight * * Zn 1S(d10s2) 0.000 MCPF 0.333 * * Zn 1S(d10s2) 0.020 MCPF 0.333 * * Zn+ 1S(d10s) 0.000 MCPF 0.333 * * * * Contraction range: 5s3p2d - 6s5p4d3f2g for SCF * * 5s4p3d2f - 8s7p6d5f4g for correlation * * * ************************************************************************ a 30 * s-type ANO's (max 8 functions can be used) 21 8 5820021. 871523.4 198335.0 56176.31 18325.82 6614.955 2579.199 1068.849 465.1045 210.4130 97.61629 44.38020 21.42308 10.30891 4.553645 2.132821 0.929697 0.192147 0.087595 0.037702 0.015081 .00000855 -.0000026 .00000100 -.0000002 .00000034 -.0000007 .00000085 -.0000011 .00006647 -.0000205 .00000775 -.0000017 .00000267 -.0000059 .00000622 -.0000087 .00034950 -.0001080 .00004076 -.0000091 .00001374 -.0000301 .00003546 -.0000441 .00147383 -.0004559 .00017228 -.0000386 .00005977 -.0001330 .00013451 -.0001963 .00533833 -.0016578 .00062593 -.0001399 .00020945 -.0004566 .00055909 -.0006671 .01712708 -.0053685 .00203291 -.0004559 .00071124 -.0015896 .00153646 -.0023574 .04894085 -.0157124 .00595456 -.0013309 .00197453 -.0042814 .00550532 -.0062426 .12179340 -.0412257 .01576693 -.0035427 .00559086 -.0125846 .01138318 -.0187991 .24765887 -.0940641 .03637539 -.0081430 .01189243 -.0255662 .03591618 -.0374100 .35824324 -.1719964 .06892730 -.0156132 .02539154 -.0582753 .04414834 -.0893121 .27981702 -.1958500 .08237327 -.0185358 .02475171 -.0503483 .10815451 -.0733922 .06857579 .04532437 -.0200931 .00413203 .00312857 -.0200286 -.1056115 -.0559832 -.0013127 .52445222 -.3253008 .07898844 -.1455831 .36143707 -.1189922 .69639944 .00191627 .50060099 -.4602086 .11413160 -.1487271 .36964339 -1.305577 1.2777872 -.0008791 .08947690 .16339078 -.0486767 .03235682 -.2753528 3.0303774 -5.795351 .00037780 -.0021743 .72999364 -.2515387 .66517083 -2.098706 -1.566207 7.3501895 -.0001433 .00213747 .37667470 -.2337560 -.0966651 2.4645301 -.9562031 -4.353621 .00005411 -.0004691 .01508169 .43801715 -1.657513 -.1095107 3.6013858 2.5356755 -.0000491 .00043030 -.0082240 .55217385 .75108879 -1.761288 -4.882965 -1.742652 .00002471 -.0002165 .00344838 .16985732 .73491842 1.5307360 2.3698012 -.3852316 -.0000067 .00005905 -.0008762 .00249733 .07323193 -.0774783 -.0340590 .89112169 * p-type ANO's (max 8 functions can be used) 15 8 10684.58 2530.903 821.4820 313.2522 132.1094 59.58751 28.00399 13.50425 6.401881 2.985769 1.336902 0.549961 0.219984 0.087994 0.035198 .00017142 -.0000641 .00001678 -.0000360 .00004200 -.0000534 .00007282 -.0001845 -.0006845 .00150872 -.0005638 .00014822 -.0003183 .00037878 -.0005555 .00073032 -.0000545 .01166625 .00843682 -.0031804 .00083377 -.0017874 .00208761 -.0026578 .00363325 -.0091719 -.0352191 .03489609 -.0133103 .00350653 -.0075341 .00897607 -.0132177 .01751552 -.0012999 .29014919 .10993586 -.0433634 .01141348 -.0244969 .02862580 -.0362165 .05048068 -.1376917 -.5633858 .25205643 -.1037319 .02756400 -.0593045 .07089196 -.1072132 .14163669 .05776470 3.4698160 .38327840 -.1690002 .04514618 -.0983075 .11494808 -.1368465 .23802269 -1.058691 -6.634266 .30782595 -.1128672 .03039094 -.0757965 .11746305 -.2815020 .29538670 1.7007400 6.6839596 .08651147 .19638977 -.0664651 .18815812 -.3365914 1.0153917 -2.389161 .16385719 -4.754451 .00408215 .48297949 -.1615315 .46903915 -.6406425 .25916244 2.9777104 -2.717707 2.8367089 .00158570 .39676171 -.1364279 -.0399937 .74529538 -1.959082 -1.238987 3.8343505 -1.491141 -.0002323 .09411042 .11657871 -.8182209 .70157209 1.6931751 -.8640304 -3.752205 .75273604 .00019582 -.0015306 .54683596 -.2206737 -1.150284 -.0494415 2.1021802 3.2294991 -.4041951 -.0000878 .00254793 .41490791 .53820718 -.0568782 -1.235186 -2.151065 -2.274995 .20415076 .00002741 -.0006797 .07954381 .36284882 .84283006 1.0061185 1.0853729 .95568271 -.0689526 * d-type ANO's (max 7 functions can be used) 10 7 305.0115 91.40003 34.95829 14.83697 6.680748 3.029026 1.334839 0.558608 0.211743 0.084697 .00102503 -.0013860 .00152391 -.0017946 .00178499 -.0018256 .00657889 -.0409560 .00884669 -.0120163 .01363618 -.0175296 .02611879 -.0348588 .02260621 .14797988 .04068306 -.0559640 .06257503 -.0760590 .08325371 -.0937397 .28639078 -1.960252 .12323994 -.1760541 .21698562 -.3077546 .52970352 -.8368854 .95344745 3.0842168 .24793304 -.3491389 .40159133 -.4047826 -.0462489 1.1945554 -2.651664 -2.860555 .33086676 -.2730933 -.1695897 .86315706 -1.227310 -.1675734 3.2789231 2.0088005 .31736352 .21104719 -.7039918 .12409936 1.4455574 -1.145608 -2.838224 -1.182839 .22301484 .51804313 .13084194 -.9362263 -.4462594 1.7990238 1.9779178 .61175973 .08092209 .26108135 .59401254 .39627951 -.7216395 -1.788772 -1.216738 -.2927223 .00354324 .02024492 .18018634 .51834504 .92500468 1.0694533 .54931332 .11079499 * f-type ANO's (max 6 functions can be used) 6 6 16.5744 6.5695 2.6039 1.0321 .4091 .1621 .04557151 -.0941222 .18733416 -.4221838 .74333209 -1.092562 .21536031 -.4366455 .65450531 -.3961770 -.6234492 1.5736213 .46964768 -.3740533 -.4433802 1.1729704 -.0433905 -1.533064 .40406899 .42861552 -.5452492 -1.076983 .77437899 1.3715398 .16303648 .47241447 .66776628 .21013259 -1.288309 -1.134133 .02361615 .09871225 .24004604 .51814434 1.0910173 .66540201 * g-type ANO's (max 4 functions can be used) 4 4 9.3740 3.6844 1.4482 .5692 -.0925447 .42041748 -.7581396 .92394269 -.4764832 .55152456 .30277636 -1.372796 -.5052273 -.4297044 .60463461 1.3044875 -.1957453 -.4738866 -.8773074 -.7621937 ************************************************************************ ergo-3.8/basis/6-311G0000644000175000017500000030262613427502153011056 00000000000000$ 6-311G EMSL Basis Set Exchange Library 10/26/15 5:19 AM $ Elements References $ -------- ---------- $ H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, $ J. Chem. Phys. 72, 650 (1980) $ Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). $ K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $ Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, $ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). $ I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. $ 103, 1878 (1995) $ a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (5s)->[3s] $ S-TYPE FUNCTIONS 5 3 0 33.8650000 0.0254938 0.0000000 0.0000000 5.0947900 0.1903730 0.0000000 0.0000000 1.1587900 0.8521610 0.0000000 0.0000000 0.3258400 0.0000000 1.0000000 0.0000000 0.1027410 0.0000000 0.0000000 1.0000000 a 2 $ HELIUM (5s) -> [3s] $ HELIUM (5s)->[3s] $ S-TYPE FUNCTIONS 5 3 0 98.1243000 0.0287452 0.0000000 0.0000000 14.7689000 0.2080610 0.0000000 0.0000000 3.3188300 0.8376350 0.0000000 0.0000000 0.8740470 0.0000000 1.0000000 0.0000000 0.2445640 0.0000000 0.0000000 1.0000000 a 3 $ LITHIUM (11s,5p) -> [4s,3p] $ LITHIUM (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 900.4600000 0.00228704 0.0000000 0.0000000 0.0000000 134.4330000 0.0176350 0.0000000 0.0000000 0.0000000 30.4365000 0.0873434 0.0000000 0.0000000 0.0000000 8.6263900 0.2809770 0.0000000 0.0000000 0.0000000 2.4833200 0.6587410 0.0000000 0.0000000 0.0000000 0.3031790 0.1187120 0.0000000 0.0000000 0.0000000 4.8689000 0.0000000 0.0933293 0.0000000 0.0000000 0.8569240 0.0000000 0.9430450 0.0000000 0.0000000 0.2432270 0.0000000 -0.00279827 0.0000000 0.0000000 0.0635070 0.0000000 0.0000000 1.0000000 0.0000000 0.0243683 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 4.8689000 0.0327661 0.0000000 0.0000000 0.8569240 0.1597920 0.0000000 0.0000000 0.2432270 0.8856670 0.0000000 0.0000000 0.0635070 0.0000000 1.0000000 0.0000000 0.0243683 0.0000000 0.0000000 1.0000000 a 4 $ BERYLLIUM (11s,5p) -> [4s,3p] $ BERYLLIUM (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 1682.8000000 0.00228574 0.0000000 0.0000000 0.0000000 251.7150000 0.0175938 0.0000000 0.0000000 0.0000000 57.4116000 0.0863315 0.0000000 0.0000000 0.0000000 16.5171000 0.2818350 0.0000000 0.0000000 0.0000000 4.8536400 0.6405940 0.0000000 0.0000000 0.0000000 0.6268630 0.1444670 0.0000000 0.0000000 0.0000000 8.3093800 0.0000000 0.1086210 0.0000000 0.0000000 1.7407500 0.0000000 0.9273010 0.0000000 0.0000000 0.4858160 0.0000000 -0.00297169 0.0000000 0.0000000 0.1636130 0.0000000 0.0000000 1.0000000 0.0000000 0.0567285 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 8.3093800 0.0361344 0.0000000 0.0000000 1.7407500 0.2169580 0.0000000 0.0000000 0.4858160 0.8418390 0.0000000 0.0000000 0.1636130 0.0000000 1.0000000 0.0000000 0.0567285 0.0000000 0.0000000 1.0000000 a 5 $ BORON (11s,5p) -> [4s,3p] $ BORON (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 2858.8900000 0.00215375 0.0000000 0.0000000 0.0000000 428.1400000 0.0165823 0.0000000 0.0000000 0.0000000 97.5282000 0.0821870 0.0000000 0.0000000 0.0000000 27.9693000 0.2766180 0.0000000 0.0000000 0.0000000 8.2157700 0.6293160 0.0000000 0.0000000 0.0000000 1.1127800 0.1737700 0.0000000 0.0000000 0.0000000 13.2415000 0.0000000 0.1174430 0.0000000 0.0000000 3.0016600 0.0000000 0.9180020 0.0000000 0.0000000 0.9128560 0.0000000 -0.00265105 0.0000000 0.0000000 0.3154540 0.0000000 0.0000000 1.0000000 0.0000000 0.0988563 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 13.2415000 0.0418100 0.0000000 0.0000000 3.0016600 0.2365750 0.0000000 0.0000000 0.9128560 0.8162140 0.0000000 0.0000000 0.3154540 0.0000000 1.0000000 0.0000000 0.0988563 0.0000000 0.0000000 1.0000000 a 6 $ CARBON (11s,5p) -> [4s,3p] $ CARBON (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 4563.2400000 0.00196665 0.0000000 0.0000000 0.0000000 682.0240000 0.0152306 0.0000000 0.0000000 0.0000000 154.9730000 0.0761269 0.0000000 0.0000000 0.0000000 44.4553000 0.2608010 0.0000000 0.0000000 0.0000000 13.0290000 0.6164620 0.0000000 0.0000000 0.0000000 1.8277300 0.2210060 0.0000000 0.0000000 0.0000000 20.9642000 0.0000000 0.1146600 0.0000000 0.0000000 4.8033100 0.0000000 0.9199990 0.0000000 0.0000000 1.4593300 0.0000000 -0.00303068 0.0000000 0.0000000 0.4834560 0.0000000 0.0000000 1.0000000 0.0000000 0.1455850 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 20.9642000 0.0402487 0.0000000 0.0000000 4.8033100 0.2375940 0.0000000 0.0000000 1.4593300 0.8158540 0.0000000 0.0000000 0.4834560 0.0000000 1.0000000 0.0000000 0.1455850 0.0000000 0.0000000 1.0000000 a 7 $ NITROGEN (11s,5p) -> [4s,3p] $ NITROGEN (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 6293.4800000 0.00196979 0.0000000 0.0000000 0.0000000 949.0440000 0.0149613 0.0000000 0.0000000 0.0000000 218.7760000 0.0735006 0.0000000 0.0000000 0.0000000 63.6916000 0.2489370 0.0000000 0.0000000 0.0000000 18.8282000 0.6024600 0.0000000 0.0000000 0.0000000 2.7202300 0.2562020 0.0000000 0.0000000 0.0000000 30.6331000 0.0000000 0.1119060 0.0000000 0.0000000 7.0261400 0.0000000 0.9216660 0.0000000 0.0000000 2.1120500 0.0000000 -0.00256919 0.0000000 0.0000000 0.6840090 0.0000000 0.0000000 1.0000000 0.0000000 0.2008780 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 30.6331000 0.0383119 0.0000000 0.0000000 7.0261400 0.2374030 0.0000000 0.0000000 2.1120500 0.8175920 0.0000000 0.0000000 0.6840090 0.0000000 1.0000000 0.0000000 0.2008780 0.0000000 0.0000000 1.0000000 a 8 $ OXYGEN (11s,5p) -> [4s,3p] $ OXYGEN (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 8588.5000000 0.00189515 0.0000000 0.0000000 0.0000000 1297.2300000 0.0143859 0.0000000 0.0000000 0.0000000 299.2960000 0.0707320 0.0000000 0.0000000 0.0000000 87.3771000 0.2400010 0.0000000 0.0000000 0.0000000 25.6789000 0.5947970 0.0000000 0.0000000 0.0000000 3.7400400 0.2808020 0.0000000 0.0000000 0.0000000 42.1175000 0.0000000 0.1138890 0.0000000 0.0000000 9.6283700 0.0000000 0.9208110 0.0000000 0.0000000 2.8533200 0.0000000 -0.00327447 0.0000000 0.0000000 0.9056610 0.0000000 0.0000000 1.0000000 0.0000000 0.2556110 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 42.1175000 0.0365114 0.0000000 0.0000000 9.6283700 0.2371530 0.0000000 0.0000000 2.8533200 0.8197020 0.0000000 0.0000000 0.9056610 0.0000000 1.0000000 0.0000000 0.2556110 0.0000000 0.0000000 1.0000000 a 9 $ FLUORINE (11s,5p) -> [4s,3p] $ FLUORINE (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 11427.1000000 0.00180093 0.0000000 0.0000000 0.0000000 1722.3500000 0.0137419 0.0000000 0.0000000 0.0000000 395.7460000 0.0681334 0.0000000 0.0000000 0.0000000 115.1390000 0.2333250 0.0000000 0.0000000 0.0000000 33.6026000 0.5890860 0.0000000 0.0000000 0.0000000 4.9190100 0.2995050 0.0000000 0.0000000 0.0000000 55.4441000 0.0000000 0.1145360 0.0000000 0.0000000 12.6323000 0.0000000 0.9205120 0.0000000 0.0000000 3.7175600 0.0000000 -0.00337804 0.0000000 0.0000000 1.1654500 0.0000000 0.0000000 1.0000000 0.0000000 0.3218920 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 55.4441000 0.0354609 0.0000000 0.0000000 12.6323000 0.2374510 0.0000000 0.0000000 3.7175600 0.8204580 0.0000000 0.0000000 1.1654500 0.0000000 1.0000000 0.0000000 0.3218920 0.0000000 0.0000000 1.0000000 a 10 $ NEON (11s,5p) -> [4s,3p] $ NEON (11s,5p)->[4s,3p] $ S-TYPE FUNCTIONS 11 4 0 13995.7000000 0.00183276 0.0000000 0.0000000 0.0000000 2117.1000000 0.0138827 0.0000000 0.0000000 0.0000000 490.4250000 0.0680687 0.0000000 0.0000000 0.0000000 143.8330000 0.2313280 0.0000000 0.0000000 0.0000000 41.9265000 0.5858900 0.0000000 0.0000000 0.0000000 6.1568400 0.3058830 0.0000000 0.0000000 0.0000000 69.1211000 0.0000000 0.1191490 0.0000000 0.0000000 15.8350000 0.0000000 0.9173750 0.0000000 0.0000000 4.6732600 0.0000000 -0.00405839 0.0000000 0.0000000 1.4575600 0.0000000 0.0000000 1.0000000 0.0000000 0.3970570 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 69.1211000 0.0356574 0.0000000 0.0000000 15.8350000 0.2394770 0.0000000 0.0000000 4.6732600 0.8184610 0.0000000 0.0000000 1.4575600 0.0000000 1.0000000 0.0000000 0.3970570 0.0000000 0.0000000 1.0000000 a 11 $ SODIUM (13s,9p) -> [6s,5p] $ SODIUM (13s,9p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 36166.4000000 0.0010320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5372.5800000 0.0080710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1213.2100000 0.0421290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 339.6230000 0.1697890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 109.5530000 0.5146210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.7773000 0.3798170 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.7773000 0.0000000 0.3747620 0.0000000 0.0000000 0.0000000 0.0000000 14.5759000 0.0000000 0.5757690 0.0000000 0.0000000 0.0000000 0.0000000 5.2699300 0.0000000 0.1129330 0.0000000 0.0000000 0.0000000 0.0000000 1.8277700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6199480 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0572400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0240480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 144.6450000 0.0114850 0.0000000 0.0000000 0.0000000 0.0000000 33.9074000 0.0823830 0.0000000 0.0000000 0.0000000 0.0000000 10.6285000 0.3196580 0.0000000 0.0000000 0.0000000 0.0000000 3.8238900 0.7012950 0.0000000 0.0000000 0.0000000 0.0000000 1.4442900 0.0000000 0.6385060 0.0000000 0.0000000 0.0000000 0.5526210 0.0000000 0.4253650 0.0000000 0.0000000 0.0000000 0.1887200 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0465010 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0162850 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 12 $ MAGNESIUM (13s,9p) -> [6s,5p] $ MAGNESIUM (13s,9p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 43866.5000000 0.0009180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6605.3700000 0.0070470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1513.2600000 0.0359410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 432.3170000 0.1414610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 142.1490000 0.4267640 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 51.3983000 0.4979750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 51.3983000 0.0000000 0.2513550 0.0000000 0.0000000 0.0000000 0.0000000 19.9196000 0.0000000 0.6186710 0.0000000 0.0000000 0.0000000 0.0000000 8.0247400 0.0000000 0.1884170 0.0000000 0.0000000 0.0000000 0.0000000 2.5081700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8715310 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1081880 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0401300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 193.8540000 0.0101880 0.0000000 0.0000000 0.0000000 0.0000000 45.4420000 0.0753600 0.0000000 0.0000000 0.0000000 0.0000000 14.1864000 0.3074190 0.0000000 0.0000000 0.0000000 0.0000000 5.0575100 0.7175750 0.0000000 0.0000000 0.0000000 0.0000000 1.8886100 0.0000000 0.6673390 0.0000000 0.0000000 0.0000000 0.7226520 0.0000000 0.3946490 0.0000000 0.0000000 0.0000000 0.2364170 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0933580 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0348090 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 13 $ ALUMINUM (13s,9p) -> [6s,5p] $ ALUMINUM (13s,9p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 54866.4890000 0.0008390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8211.7665000 0.0065270 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1866.1761000 0.0336660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 531.1293400 0.1329020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 175.1179700 0.4012660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64.0055000 0.5313380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64.0055000 0.0000000 0.2023050 0.0000000 0.0000000 0.0000000 0.0000000 25.2925070 0.0000000 0.6247900 0.0000000 0.0000000 0.0000000 0.0000000 10.5349100 0.0000000 0.2274390 0.0000000 0.0000000 0.0000000 0.0000000 3.2067110 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.1525550 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1766780 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0652370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 259.2836200 0.0094480 0.0000000 0.0000000 0.0000000 0.0000000 61.0768700 0.0709740 0.0000000 0.0000000 0.0000000 0.0000000 19.3032370 0.2956360 0.0000000 0.0000000 0.0000000 0.0000000 7.0108820 0.7282190 0.0000000 0.0000000 0.0000000 0.0000000 2.6738650 0.0000000 0.6444670 0.0000000 0.0000000 0.0000000 1.0365960 0.0000000 0.4174130 0.0000000 0.0000000 0.0000000 0.3168190 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1142570 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0413970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 14 $ SILICON (13s,9p) -> [6s,5p] $ SILICON (13s,9p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 69379.2300000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10354.9400000 0.0059320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2333.8796000 0.0310880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 657.1429500 0.1249670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 214.3011300 0.3868970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.6291680 0.5548880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.6291680 0.0000000 0.1778810 0.0000000 0.0000000 0.0000000 0.0000000 30.6308070 0.0000000 0.6277650 0.0000000 0.0000000 0.0000000 0.0000000 12.8012950 0.0000000 0.2476230 0.0000000 0.0000000 0.0000000 0.0000000 3.9268660 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4523430 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2562340 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0942790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 335.4831900 0.0088660 0.0000000 0.0000000 0.0000000 0.0000000 78.9003660 0.0682990 0.0000000 0.0000000 0.0000000 0.0000000 24.9881500 0.2909580 0.0000000 0.0000000 0.0000000 0.0000000 9.2197110 0.7321170 0.0000000 0.0000000 0.0000000 0.0000000 3.6211400 0.0000000 0.6198790 0.0000000 0.0000000 0.0000000 1.4513100 0.0000000 0.4391480 0.0000000 0.0000000 0.0000000 0.5049770 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1863170 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0654320 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 15 $ PHOSPHOROUS (13s,9p) -> [6s,5p] $ PHOSPHOROUS (13s,9p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 77492.4000000 0.0007810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11605.8000000 0.0060680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2645.9600000 0.0311600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 754.9760000 0.1234310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 248.7550000 0.3782090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 91.1565000 0.5632620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 91.1565000 0.0000000 0.1602550 0.0000000 0.0000000 0.0000000 0.0000000 36.2257000 0.0000000 0.6276470 0.0000000 0.0000000 0.0000000 0.0000000 15.2113000 0.0000000 0.2638490 0.0000000 0.0000000 0.0000000 0.0000000 4.7941700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8079300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3568160 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1147830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 384.8430000 0.0092060 0.0000000 0.0000000 0.0000000 0.0000000 90.5521000 0.0698740 0.0000000 0.0000000 0.0000000 0.0000000 29.1339000 0.2924700 0.0000000 0.0000000 0.0000000 0.0000000 10.8862000 0.7281030 0.0000000 0.0000000 0.0000000 0.0000000 4.3525900 0.0000000 0.6283490 0.0000000 0.0000000 0.0000000 1.7770600 0.0000000 0.4280440 0.0000000 0.0000000 0.0000000 0.6970050 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2535320 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0684930 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 16 $ SULFUR (13s,9p) -> [6s,5p] $ SULFUR (13s,9p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 93413.4000000 0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13961.7000000 0.0057930 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3169.9100000 0.0299540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 902.4560000 0.1190280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 297.1580000 0.3684320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108.7020000 0.5772990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108.7020000 0.0000000 0.1431860 0.0000000 0.0000000 0.0000000 0.0000000 43.1553000 0.0000000 0.6244650 0.0000000 0.0000000 0.0000000 0.0000000 18.1079000 0.0000000 0.2833660 0.0000000 0.0000000 0.0000000 0.0000000 5.5600900 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.1318300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4204030 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1360450 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 495.0400000 0.0083090 0.0000000 0.0000000 0.0000000 0.0000000 117.2210000 0.0640240 0.0000000 0.0000000 0.0000000 0.0000000 37.7749000 0.2776140 0.0000000 0.0000000 0.0000000 0.0000000 14.0584000 0.7450760 0.0000000 0.0000000 0.0000000 0.0000000 5.5657400 0.0000000 0.6137120 0.0000000 0.0000000 0.0000000 2.2629700 0.0000000 0.4438180 0.0000000 0.0000000 0.0000000 0.8079940 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2774600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0771410 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 17 $ CHLORINE (13s,10p) -> [6s,5p] $ CHLORINE (13s,10p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 105819.0000000 0.0007380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15872.0000000 0.0057180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3619.6500000 0.0294950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1030.8000000 0.1172860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 339.9080000 0.3629490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.5380000 0.5841490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.5380000 0.0000000 0.1341770 0.0000000 0.0000000 0.0000000 0.0000000 49.5135000 0.0000000 0.6242500 0.0000000 0.0000000 0.0000000 0.0000000 20.8056000 0.0000000 0.2917560 0.0000000 0.0000000 0.0000000 0.0000000 6.5834600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.5646800 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5597630 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1832730 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 589.7760000 0.0023910 0.0000000 0.0000000 0.0000000 0.0000000 139.8490000 0.0185040 0.0000000 0.0000000 0.0000000 0.0000000 45.1413000 0.0813770 0.0000000 0.0000000 0.0000000 0.0000000 16.8733000 0.2215520 0.0000000 0.0000000 0.0000000 0.0000000 6.7411000 0.7725690 0.0000000 0.0000000 0.0000000 0.0000000 6.7411000 0.0000000 -1.5722440 0.0000000 0.0000000 0.0000000 2.7715200 0.0000000 0.9923890 0.0000000 0.0000000 0.0000000 1.0238700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3813680 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1094370 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 18 $ ARGON (13s,10p) -> [6s,5p] $ ARGON (13s,10p)->[6s,5p] $ S-TYPE FUNCTIONS 13 6 0 118022.3800000 0.0007470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17683.5410000 0.0057900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4027.7657000 0.0299190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1145.3977000 0.1192060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 377.1637500 0.3690280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 138.1596900 0.5764590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 138.1596900 0.0000000 0.1439270 0.0000000 0.0000000 0.0000000 0.0000000 54.9891170 0.0000000 0.6229380 0.0000000 0.0000000 0.0000000 0.0000000 23.1706670 0.0000000 0.2839640 0.0000000 0.0000000 0.0000000 0.0000000 7.3778600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.9236880 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.6504050 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2328250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 663.0620100 0.0030820 0.0000000 0.0000000 0.0000000 0.0000000 157.0928100 0.0241650 0.0000000 0.0000000 0.0000000 0.0000000 50.2311000 0.1082230 0.0000000 0.0000000 0.0000000 0.0000000 18.6353450 0.2941920 0.0000000 0.0000000 0.0000000 0.0000000 7.4465370 0.6878620 0.0000000 0.0000000 0.0000000 0.0000000 7.4465370 0.0000000 -0.1214482 0.0000000 0.0000000 0.0000000 3.0956980 0.0000000 0.1632370 0.0000000 0.0000000 0.0000000 1.1064630 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4156010 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1454490 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 a 19 $ POTASSIUM (14s,11p,3d) -> [8s,7p,1d] $ POTASSIUM (14s,11p,3d)->[8s,7p,1d] $ S-TYPE FUNCTIONS 14 8 0 182594.0000000 0.000227747 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27369.0000000 0.00176640 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6229.1700000 0.00919497 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1764.5800000 0.03745510 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 577.0510000 0.12204500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 210.2490000 0.29899000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.6178000 0.0000000 0.4051470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 33.2332000 0.0000000 0.2925320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.1064900 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3340300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8455440 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3282160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0364035 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0176463 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 891.0540000 0.00218429 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 211.0160000 0.0175891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 67.6714000 0.0817775 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.2715000 0.0000000 0.2456560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.1390000 0.0000000 0.4339840 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2018600 0.0000000 0.3623770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6250700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6437700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2461300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0454400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0161600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 1 0 13.3700000 0.0316016 3.4210000 0.1568790 1.0630000 0.3905820 a 20 $ CALCIUM (14s,11p,3d) -> [8s,7p,1d] $ CALCIUM (14s,11p,3d)->[8s,7p,1d] $ S-TYPE FUNCTIONS 14 8 0 202699.0000000 0.000222964 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30382.5000000 0.00172932 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6915.0800000 0.00900226 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1959.0200000 0.0366699 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 640.9360000 0.1194100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 233.9770000 0.2918250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 92.2892000 0.0000000 0.4044150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 37.2545000 0.0000000 0.2963130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.1319800 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.8177900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0493500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4286600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0628226 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0260162 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 1019.7600000 0.00205986 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 241.5960000 0.01665010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.6370000 0.07776460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29.1154000 0.0000000 0.2418060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.7626000 0.0000000 0.4325780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9228900 0.0000000 0.3673250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9064500 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7369000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2764200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0602700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0179100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 1 0 15.0800000 0.0368947 3.9260000 0.1778200 1.2330000 0.4255130 a 31 $ GALLIUM (15s,13p,5d) -> [8s,7p,2d] $ GALLIUM (15s,13p,5d)->[8s,7p,2d] $ S-TYPE FUNCTIONS 15 8 0 333800.0000000 0.00083805 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50100.0000000 0.00624660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11510.0000000 0.03202800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3292.0000000 0.12709000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1089.0000000 0.39092000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 401.0000000 0.54643000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 401.0000000 0.0000000 0.1807800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 159.3000000 0.0000000 0.6223900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 67.5900000 0.0000000 0.2495300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.8900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.6800000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3860000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.3310000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1853000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0662100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2181.0000000 0.0225650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 515.4000000 0.1836300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 164.8000000 0.8598400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.4000000 0.0000000 0.3434500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.9800000 0.0000000 0.5056100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.4400000 0.0000000 0.2622400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.4400000 0.0000000 0.0000000 0.0641300 0.0000000 0.0000000 0.0000000 0.0000000 5.5890000 0.0000000 0.0000000 0.3788400 0.0000000 0.0000000 0.0000000 0.0000000 2.5170000 0.0000000 0.0000000 0.6166900 0.0000000 0.0000000 0.0000000 0.0000000 1.0530000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2915000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1210000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0399000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 67.1400000 0.0309570 0.0000000 18.9400000 0.1748000 0.0000000 6.4260000 0.4434600 0.0000000 2.1900000 0.5670200 0.0000000 0.6725000 0.0000000 1.0000000 a 32 $ GERMANIUM (15s,13p,5d) -> [8s,7p,2d] $ GERMANIUM (15s,13p,5d)->[8s,7p,2d] $ S-TYPE FUNCTIONS 15 8 0 357500.0000000 0.00083898 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 53670.0000000 0.00626350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12300.0000000 0.03203600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3512.0000000 0.12751000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1161.0000000 0.39165000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 428.0000000 0.54528000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 428.0000000 0.0000000 0.1816000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 170.0000000 0.0000000 0.6224800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 72.0600000 0.0000000 0.2487200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.6900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.7420000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4990000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2292000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0867500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2345.0000000 0.0225140 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 554.2000000 0.1833500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 177.3000000 0.8600300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 66.1300000 0.0000000 0.3430600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.9000000 0.0000000 0.5065200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.2600000 0.0000000 0.2614100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.2600000 0.0000000 0.0000000 0.0672460 0.0000000 0.0000000 0.0000000 0.0000000 6.1160000 0.0000000 0.0000000 0.3723800 0.0000000 0.0000000 0.0000000 0.0000000 2.8190000 0.0000000 0.0000000 0.6176300 0.0000000 0.0000000 0.0000000 0.0000000 1.2110000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3568000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1621000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0608400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 74.8400000 0.0303900 0.0000000 21.2300000 0.1731900 0.0000000 7.2970000 0.4409000 0.0000000 2.5490000 0.5653200 0.0000000 0.8165000 0.0000000 1.0000000 a 33 $ ARSENIC (15s,13p,5d) -> [8s,7p,2d] $ ARSENIC (15s,13p,5d)->[8s,7p,2d] $ S-TYPE FUNCTIONS 15 8 0 381200.0000000 0.00083327 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 57240.0000000 0.00621980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13110.0000000 0.03203000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3743.0000000 0.12729000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1238.0000000 0.39132000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 456.3000000 0.54581000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 456.3000000 0.0000000 0.1809700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 181.4000000 0.0000000 0.6218000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.0700000 0.0000000 0.2498800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 28.5700000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.3600000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.1170000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.6780000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2761000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1105000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2528.0000000 0.0222710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 597.3000000 0.1819900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 190.7000000 0.8613300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 70.9600000 0.0000000 0.3433800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 28.8900000 0.0000000 0.5059800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1300000 0.0000000 0.2612800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1300000 0.0000000 0.0000000 0.0685360 0.0000000 0.0000000 0.0000000 0.0000000 6.5330000 0.0000000 0.0000000 0.3828200 0.0000000 0.0000000 0.0000000 0.0000000 3.0280000 0.0000000 0.0000000 0.6059900 0.0000000 0.0000000 0.0000000 0.0000000 1.3440000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5823000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2558000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0865100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 86.0500000 0.0279890 0.0000000 24.4900000 0.1650200 0.0000000 8.4420000 0.4373600 0.0000000 2.9810000 0.5725500 0.0000000 0.9790000 0.0000000 1.0000000 a 34 $ SELENIUM (15s,13p,5d) -> [8s,7p,2d] $ SELENIUM (15s,13p,5d)->[8s,7p,2d] $ S-TYPE FUNCTIONS 15 8 0 405400.0000000 0.0008310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 60850.0000000 0.0062331 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13910.0000000 0.0320710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3989.0000000 0.1263600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1324.0000000 0.3889900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 487.0000000 0.5488800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 487.0000000 0.0000000 0.1796300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 193.2000000 0.0000000 0.6222700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.1900000 0.0000000 0.2506700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.5200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.2500000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5100000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8670000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3190000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1120000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2706.0000000 0.0221460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 638.6000000 0.1818000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 203.8000000 0.8615500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 75.9600000 0.0000000 0.3424300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.0200000 0.0000000 0.5054100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.0500000 0.0000000 0.2623700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.0500000 0.0000000 0.0000000 0.0701630 0.0000000 0.0000000 0.0000000 0.0000000 6.9860000 0.0000000 0.0000000 0.3841900 0.0000000 0.0000000 0.0000000 0.0000000 3.2340000 0.0000000 0.0000000 0.6036800 0.0000000 0.0000000 0.0000000 0.0000000 1.4750000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7275000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2869000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0967900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 99.0100000 0.0255960 0.0000000 28.4100000 0.1545900 0.0000000 9.8630000 0.4287800 0.0000000 3.5140000 0.5862000 0.0000000 1.1710000 0.0000000 1.0000000 a 35 $ BROMINE (15s,13p,5d) -> [8s,7p,2d] $ BROMINE (15s,13p,5d)->[8s,7p,2d] $ S-TYPE FUNCTIONS 15 8 0 439700.0000000 0.0008130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 66030.0000000 0.0062850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15140.0000000 0.0319200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4317.0000000 0.1288000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1414.0000000 0.3946000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 523.9000000 0.5413000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 523.9000000 0.0000000 0.1831000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 207.7000000 0.0000000 0.6176000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 86.5400000 0.0000000 0.2538000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.5200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.9800000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.4120000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8620000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3932000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1400000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2957.0000000 0.0222600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 700.3000000 0.1802000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 224.6000000 0.8624000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.5900000 0.0000000 0.3440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 33.1900000 0.0000000 0.5071000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.2000000 0.0000000 0.2590000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.2000000 0.0000000 0.0000000 0.0796500 0.0000000 0.0000000 0.0000000 0.0000000 7.4380000 0.0000000 0.0000000 0.3734000 0.0000000 0.0000000 0.0000000 0.0000000 3.5260000 0.0000000 0.0000000 0.6049000 0.0000000 0.0000000 0.0000000 0.0000000 1.5950000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8462000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3186000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1096000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 134.8000000 0.0183100 0.0000000 36.3900000 0.1350000 0.0000000 12.1600000 0.4261000 0.0000000 4.3410000 0.6043000 0.0000000 1.5350000 0.0000000 1.0000000 a 36 $ KRYPTON (15s,13p,5d) -> [8s,7p,2d] $ KRYPTON (15s,13p,5d)->[8s,7p,2d] $ S-TYPE FUNCTIONS 15 8 0 456200.0000000 0.0008111 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 68460.0000000 0.0062552 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15650.0000000 0.0320220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4500.0000000 0.1254600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1497.0000000 0.3866600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 550.5000000 0.5518800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 550.5000000 0.0000000 0.1771100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 218.2000000 0.0000000 0.6224800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 92.9700000 0.0000000 0.2527900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.5900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1200000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.3460000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.2730000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4841000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1849000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 3074.0000000 0.0219980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 725.7000000 0.1810200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 231.5000000 0.8622300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 86.4500000 0.0000000 0.3415500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.5500000 0.0000000 0.5025500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1400000 0.0000000 0.2645300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1400000 0.0000000 0.0000000 0.0716700 0.0000000 0.0000000 0.0000000 0.0000000 8.0310000 0.0000000 0.0000000 0.3970800 0.0000000 0.0000000 0.0000000 0.0000000 3.7990000 0.0000000 0.0000000 0.5876200 0.0000000 0.0000000 0.0000000 0.0000000 1.8490000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8676000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3329000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1199000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 122.5000000 0.0233770 0.0000000 35.3700000 0.1461000 0.0000000 12.3900000 0.4223000 0.0000000 4.4960000 0.5945200 0.0000000 1.5460000 0.0000000 1.0000000 a 53 $ IODINE (15s,12p,6d) -> [10s,9p,4d] $ IODINE (15s,12p,6d)->[10s,9p,4d] $ S-TYPE FUNCTIONS 15 10 0 444750.0000000 0.0008900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 66127.0000000 0.0069400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14815.0000000 0.0360900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4144.9000000 0.1356800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1361.2000000 0.3387800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 508.4400000 0.0000000 0.4365900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 209.5900000 0.0000000 0.1837500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 81.9590000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 36.8050000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.4950000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.8859000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5520000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.2088000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2734000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1009000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 9 0 2953.6000000 0.0122100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 712.6100000 0.0858700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 236.7100000 0.2949300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 92.6310000 0.4784900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 39.7320000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17.2730000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.9570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.1529000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3328000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4947000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2160000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0829300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 4 0 261.9500000 0.0314400 0.0000000 0.0000000 0.0000000 76.7340000 0.1902800 0.0000000 0.0000000 0.0000000 27.5510000 0.4724700 0.0000000 0.0000000 0.0000000 10.6060000 0.0000000 1.0000000 0.0000000 0.0000000 3.4217000 0.0000000 0.0000000 1.0000000 0.0000000 1.1370000 0.0000000 0.0000000 0.0000000 1.0000000 ergo-3.8/basis/NASA-Ames-ANO0000755000175000017500000010632313427502153012317 00000000000000$Basis = NASA-Ames-ANO $Elements supported $H B C N O F Ne Al P Ti Fe Ni $ $ REFERENCE $ J. ALMLOF AND P.R. TAYLOR, J. CHEM. PHYS. 86, 4070 (1987). $ C.W. BAUSCHLICHER, JR., S.R. LANGHOFF, A. KORMORNICKI, THEOR. CHIM ACTA 77, $ 263 (1990) $ a 1 $ HYDROGEN (8s,6p,4d,3f) -> [4s,3p,2d,1f] $ S-TYPE FUNCTIONS 8 4 0 402.0099000 -0.00024200 -0.00035600 -0.00041900 0.00034100 60.2419600 -0.00177600 -0.00127400 -0.00361500 -0.01953800 13.7321700 -0.00989700 -0.01849300 -0.01750700 0.05137700 3.9045050 -0.03476500 -0.01751900 -0.16368400 -1.32005200 1.2827090 -0.12137600 -0.45743100 -1.17759200 1.74041300 0.4655440 -0.22077700 -0.32228000 1.84523900 -0.66840200 0.1811200 -0.19018400 0.57883800 -0.71178400 -0.49903500 0.0727910 -0.05065700 0.11814800 -0.17124900 0.54297000 $ P-TYPE FUNCTIONS 6 3 0 9.8800000 0.00308500 -0.01735100 0.00373600 3.9500000 0.00296900 0.02125300 -0.27421800 1.5800000 0.08387600 -0.55281600 -0.77441900 0.6300000 0.32513300 -0.15289900 1.36993100 0.2500000 0.18960300 0.52484600 -0.73568300 0.1000000 0.01770800 0.01411100 -0.02270400 $ D-TYPE FUNCTIONS 4 2 0 4.0000000 0.00126500 -0.03379900 1.6000000 -0.15991500 -0.65922900 0.6400000 -0.38220800 0.21574500 0.2600000 -0.10048700 0.32138400 $ F-TYPE FUNCTIONS 3 1 0 2.5000000 -0.04089700 1.0000000 -0.26157900 0.4000000 -0.10400000 a 5 $ BORON (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 13 5 0 46535.6300000 0.00003800 0.00000700 -0.00001000 -0.00001600 -0.00002800 6970.7830000 0.00029900 0.00005800 -0.00007800 -0.00008500 -0.00013300 1586.4320000 0.00156800 0.00030400 -0.00042500 -0.00073300 -0.00133400 449.3104000 0.00656200 0.00126500 -0.00168700 -0.00150000 -0.00211500 146.5617000 0.02319100 0.00457100 -0.00649400 -0.01266400 -0.02410300 52.8838700 0.06977700 0.01387300 -0.01837200 -0.01188500 -0.01726900 20.5582500 0.17161700 0.03684600 -0.05467700 -0.13098100 -0.28177300 8.4346280 0.31997400 0.07557000 -0.09884400 -0.00091100 0.09192800 3.6075170 0.37577700 0.13118000 -0.22162700 -0.74356600 -1.66194900 1.5673140 0.18254400 0.10406600 -0.10873300 0.88054600 3.74825100 0.4593870 0.00788900 -0.29487500 1.36730000 1.59450600 -4.36712400 0.1837770 -0.00932600 -0.59519400 -0.16053600 -3.36257600 3.72112400 0.0723520 -0.00237600 -0.25246800 -1.01045600 1.99986000 -1.45794200 $ P-TYPE FUNCTIONS 8 4 0 69.0708300 0.00078800 -0.00067800 -0.00212800 0.00429500 16.3163100 0.00605400 -0.00464200 -0.02137600 0.04554200 5.1155360 0.02681500 -0.01910900 -0.08574000 0.22715500 1.8218350 0.08767600 -0.02367000 -0.44249100 1.20382400 0.7134520 0.22991500 -0.44890100 -0.79286000 -1.78117200 0.2921230 0.39282500 -0.55559400 1.27342200 0.55518100 0.1211450 0.35918700 0.67567200 0.06869000 0.83950400 0.0496310 0.12670600 0.48983200 -0.64352000 -0.86633200 $ D-TYPE FUNCTIONS 6 3 0 4.9400000 0.00494700 0.00124200 -0.03328900 1.9800000 0.02116300 0.02954900 0.49718400 0.7900000 0.22843200 -0.85244100 0.70124500 0.3200000 0.55400200 -0.05627400 -1.56353100 0.1300000 0.33584900 0.79235400 0.93848300 0.0500000 0.03155900 0.05231400 0.13431600 $ F-TYPE FUNCTIONS 4 2 0 2.3700000 -0.00063300 0.02342200 0.9500000 0.26852200 -0.97601100 0.3800000 0.65698800 0.30281200 0.1500000 0.23617400 0.58595300 $ G-TYPE FUNCTIONS 2 1 0 1.1400000 0.02261200 0.4600000 0.06183900 a 6 $ CARBON (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 13 5 0 50557.5000000 -0.00005500 0.00001200 0.00001500 -0.00002100 0.00002700 7524.7860000 -0.00043400 0.00009300 0.00011300 -0.00015000 0.00024300 1694.3280000 -0.00231600 0.00049900 0.00061900 -0.00092700 0.00106000 472.8228000 -0.00987200 0.00213000 0.00257300 -0.00329300 0.00608400 151.7108000 -0.03521700 0.00773000 0.00971000 -0.01528000 0.01549700 53.9187500 -0.10418400 0.02356400 0.02862200 -0.03618300 0.08416700 20.6593100 -0.24125500 0.05952200 0.07840700 -0.14152900 0.12958300 8.3839760 -0.38392900 0.11433600 0.14086800 -0.15833700 0.53521500 3.5770150 -0.30821900 0.15228100 0.25720400 -0.61987800 0.14046600 1.5471180 -0.06852800 0.01514400 -0.14594500 1.62923800 -3.38358100 0.6130130 -0.00083000 -0.37717100 -1.28076900 0.36862100 5.47822500 0.2460680 -0.00078200 -0.54469600 0.30509600 -2.65817900 -4.60052300 0.0990870 0.00004000 -0.21188600 0.93955700 1.83891200 1.86027400 $ P-TYPE FUNCTIONS 8 4 0 83.3331600 0.00125900 -0.00142800 -0.00339700 -0.00825300 19.5576100 0.00968400 -0.01211000 -0.03489700 -0.04633700 6.0803650 0.04292500 -0.04393800 -0.14580100 -0.45331800 2.1793170 0.13507500 -0.17155500 -0.71410500 -0.84580600 0.8651500 0.28777400 -0.60719500 -0.14471900 2.23498100 0.3619440 0.38193100 -0.11243600 1.33807000 -1.75640700 0.1547400 0.29570000 0.70597500 -0.51561300 0.10448100 0.0654290 0.08942700 0.29463300 -0.42474900 0.58952100 $ D-TYPE FUNCTIONS 6 3 0 7.1200000 0.00604300 -0.00225700 0.04228300 2.8500000 0.03235200 -0.08142600 -0.65112900 1.1400000 0.26805600 -0.88160000 -0.35679300 0.4600000 0.56291500 0.18986600 1.39267600 0.1800000 0.29475700 0.67739500 -1.04210800 0.0700000 0.01857200 0.01600900 -0.04723300 $ F-TYPE FUNCTIONS 4 2 0 3.4200000 -0.00867500 0.05774500 1.3700000 -0.31771300 0.97136300 0.5500000 -0.64819200 -0.45592400 0.2200000 -0.18722500 -0.49493700 $ G-TYPE FUNCTIONS 2 1 0 1.6400000 0.22077400 0.6600000 0.50204900 a 7 $ NITROGEN (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 13 5 0 74761.7200000 -0.00005000 -0.00001100 -0.00001300 -0.00001900 -0.00002600 11123.6500000 -0.00039400 -0.00008700 -0.00010000 -0.00013800 -0.00021700 2512.6060000 -0.00208800 -0.00046300 -0.00054200 -0.00084900 -0.00102900 703.7773000 -0.00890600 -0.00197800 -0.00226100 -0.00299000 -0.00527200 225.4788000 -0.03208100 -0.00724400 -0.00856400 -0.01408200 -0.01563100 79.6158100 -0.09742400 -0.02264600 -0.02601200 -0.03371000 -0.07167500 30.2372800 -0.23172900 -0.05869800 -0.07220700 -0.13540300 -0.14517300 12.2636200 -0.37753900 -0.11457500 -0.13380200 -0.15848300 -0.48280000 5.2650860 -0.31862300 -0.15447200 -0.23941500 -0.62053400 -0.42928300 2.3334710 -0.08257700 -0.02376600 0.07747800 1.37418700 3.65589400 0.9018560 -0.00310200 0.36533400 1.18023200 0.84572500 -5.39437900 0.3583360 -0.00053700 0.53915000 -0.05077200 -2.89733200 4.31245100 0.1410930 -0.00008400 0.23613100 -1.07398300 1.82651600 -1.67513600 $ P-TYPE FUNCTIONS 8 4 0 126.6666000 -0.00115900 -0.00154000 0.00293100 -0.00638200 29.8373900 -0.00907600 -0.01275600 0.03205900 -0.04426300 9.3940380 -0.04106200 -0.05440300 0.13014900 -0.36049700 3.4051040 -0.13086400 -0.19607800 0.65773000 -0.96607400 1.3500000 -0.28115600 -0.57219500 0.22998800 2.12759800 0.5576960 -0.37948700 -0.12109800 -1.35051700 -1.36661800 0.2324490 -0.30847500 0.68009600 0.46706600 -0.25924500 0.0942640 -0.10012300 0.30247400 0.47162700 0.72517000 $ D-TYPE FUNCTIONS 6 3 0 9.8800000 -0.00758700 -0.00707700 0.04059000 3.9500000 -0.03950400 -0.13755200 -0.69786300 1.5800000 -0.29541600 -0.83975800 -0.23169800 0.6300000 -0.55719100 0.23227900 1.32806700 0.2500000 -0.26728200 0.64547300 -1.05627200 0.1000000 -0.02263500 0.02625500 -0.04537900 $ F-TYPE FUNCTIONS 4 2 0 4.7400000 -0.01563300 0.09855100 1.9000000 -0.33143900 0.94062500 0.7600000 -0.64192200 -0.47768200 0.3000000 -0.17914900 -0.47895200 $ G-TYPE FUNCTIONS 2 1 0 2.2800000 -0.10169000 0.9100000 -0.21828900 a 8 $ OXYGEN (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 13 5 0 105374.9000000 -0.00004600 0.00001000 -0.00001300 -0.00001800 0.00002300 15679.2400000 -0.00036100 0.00008200 -0.00009900 -0.00012400 0.00020100 3534.5450000 -0.00192000 0.00043800 -0.00053800 -0.00081900 0.00089200 987.3652000 -0.00820600 0.00187500 -0.00224900 -0.00265100 0.00500000 315.9788000 -0.02972500 0.00690900 -0.00857300 -0.01390200 0.01304800 111.6543000 -0.09045200 0.02158700 -0.02600900 -0.02889000 0.06821800 42.6994500 -0.21740200 0.05647300 -0.07291300 -0.13714200 0.11491800 17.3956000 -0.36872000 0.11324500 -0.13988400 -0.12832300 0.51268900 7.4383090 -0.33727700 0.16070000 -0.26057800 -0.71729400 0.42328500 3.2228620 -0.09680800 0.03367200 0.07298100 1.55318100 -3.64365800 1.2538770 -0.00266900 -0.36024400 1.28528600 0.57374800 5.38173600 0.4951550 -0.00119800 -0.54706600 -0.22464800 -2.68409100 -4.30166800 0.1916650 0.00003100 -0.23853200 -0.96682000 1.77232700 1.68928500 $ P-TYPE FUNCTIONS 8 4 0 200.0000000 -0.00089700 -0.00117000 0.00182000 0.00256500 46.5333700 -0.00740200 -0.00953600 0.02011900 0.03752400 14.6218100 -0.03508500 -0.04619100 0.08249500 0.14745200 5.3130660 -0.11579300 -0.15475500 0.42203100 0.97699900 2.1025250 -0.25886700 -0.48773900 0.58729200 -0.98914800 0.8502230 -0.37216800 -0.27396000 -1.08047800 -0.58555700 0.3375970 -0.33629500 0.56642400 -0.22909600 1.67155500 0.1288920 -0.14007700 0.46061900 0.82329300 -1.14221400 $ D-TYPE FUNCTIONS 6 3 0 12.6500000 0.00911900 -0.00699800 0.01818600 5.0600000 0.04961700 -0.17998000 -0.70394700 2.0200000 0.33049500 -0.79608900 -0.16631000 0.8100000 0.55185700 0.27949700 1.25174200 0.3200000 0.23094800 0.62414300 -0.99826700 0.1300000 0.01914800 0.04439100 -0.09473700 $ F-TYPE FUNCTIONS 4 2 0 6.0700000 0.02463000 0.13417000 2.4300000 0.33057600 0.84333300 0.9700000 0.60260000 -0.31593300 0.3900000 0.23056800 -0.58066600 $ G-TYPE FUNCTIONS 2 1 0 3.1100000 0.20688500 1.2400000 0.51425300 a 9 $ FLUORINE (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 13 5 0 103109.5000000 -0.00006400 0.00001500 0.00001900 0.00002600 -0.00002900 15281.0100000 -0.00050300 0.00011700 0.00014500 0.00018000 -0.00029200 3441.5390000 -0.00266800 0.00062100 0.00078300 0.00115900 -0.00104400 967.0948000 -0.01120000 0.00261600 0.00323600 0.00378300 -0.00751700 314.0353000 -0.03909700 0.00930600 0.01187700 0.01886100 -0.01256100 113.4423000 -0.11226300 0.02772100 0.03451300 0.03766800 -0.10250600 44.6447300 -0.24719900 0.06735500 0.09020000 0.17122600 -0.05882600 18.9428700 -0.36800400 0.12246600 0.15736700 0.12490100 -0.83565900 8.5327430 -0.29086300 0.15129100 0.27158400 0.82897200 0.38381600 3.9194010 -0.07816500 0.00797000 -0.17565000 -2.09765900 2.92381600 1.5681570 -0.00356600 -0.37155100 -1.33030900 0.18951600 -5.17447100 0.6232900 -0.00082800 -0.54143100 0.42956200 2.17727000 4.40949800 0.2408610 -0.00009900 -0.22418200 0.84766700 -1.64056900 -1.80936600 $ P-TYPE FUNCTIONS 8 4 0 245.3303000 0.00099100 -0.00134100 0.00195100 -0.00352900 56.9190100 0.00831300 -0.01163800 0.02398500 -0.03653000 17.6045700 0.04085100 -0.05609200 0.09417800 -0.21464900 6.2749950 0.13569100 -0.20863000 0.54687700 -1.03030700 2.4470300 0.28104800 -0.53262900 0.39519000 1.59245500 0.9950600 0.36052900 -0.13704600 -1.26972500 -0.32108700 0.4039730 0.31431000 0.59899600 0.17996600 -1.09656600 0.1548100 0.13271700 0.37547100 0.64457700 1.00241400 $ D-TYPE FUNCTIONS 6 3 0 16.0100000 -0.01062600 -0.00918400 0.00953700 6.4000000 -0.05541800 -0.21105600 -0.74895300 2.5600000 -0.35409800 -0.77665300 -0.05093700 1.0200000 -0.54532900 0.32750200 1.19300800 0.4100000 -0.20701900 0.59585300 -1.02669000 0.1600000 -0.02004000 0.04726100 -0.07327100 $ F-TYPE FUNCTIONS 4 2 0 7.6800000 0.02792900 0.17026700 3.0700000 0.35229600 0.82259700 1.2300000 0.60197900 -0.36536000 0.4900000 0.20475600 -0.55648300 $ G-TYPE FUNCTIONS 2 1 0 3.6900000 0.24225000 1.4800000 0.48480000 a 10 $ NEON (13s,8p,6d,4f,2g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 13 5 0 166165.1000000 -0.00004700 0.00001100 0.00001400 0.00002000 0.00002000 23107.5200000 -0.00040100 0.00009400 0.00011800 0.00014500 0.00023300 5060.1540000 -0.00219300 0.00051800 0.00066400 0.00098600 0.00077300 1384.6120000 -0.00958800 0.00226600 0.00281900 0.00325700 0.00636800 436.5126000 -0.03507400 0.00845400 0.01098000 0.01742500 0.01025000 153.4715000 -0.10465200 0.02604900 0.03245700 0.03476900 0.09265100 59.3890900 -0.23771500 0.06529600 0.08938000 0.16861800 0.04637500 24.8619700 -0.36960300 0.12233800 0.15565000 0.12107900 0.80935400 11.0157000 -0.30617600 0.15817700 0.29400900 0.89268700 -0.35181300 4.9651750 -0.08418100 0.00680500 -0.20560400 -2.26643300 -2.76027200 1.9365030 -0.00372600 -0.38402600 -1.35846100 0.50349900 4.99642100 0.7657280 -0.00090600 -0.53645300 0.53844400 1.90004800 -4.43391400 0.2955380 -0.00009700 -0.21530100 0.77958700 -1.55756100 1.88172700 $ P-TYPE FUNCTIONS 8 4 0 234.9450000 0.00158300 0.00221200 0.00342600 0.00779300 55.0773900 0.01257600 0.01857400 0.03650900 0.04078200 17.3895500 0.05699800 0.08148300 0.14499300 0.43918600 6.3895370 0.16817600 0.29386000 0.73906600 0.77326300 2.5420820 0.30721800 0.54076900 -0.12185400 -2.13961200 1.0337640 0.35932000 -0.09521000 -1.20390800 1.67382600 0.4187880 0.27778200 -0.60727600 0.63711900 -0.07881900 0.1646270 0.09594000 -0.24687100 0.37050600 -0.59694500 $ D-TYPE FUNCTIONS 6 3 0 19.7600000 0.01191400 0.01158000 -0.00390300 7.9100000 0.06179800 0.23459700 0.78608500 3.1600000 0.37085200 0.75975200 -0.04090800 1.2600000 0.53747300 -0.36305200 -1.13302000 0.5100000 0.19184200 -0.57492400 1.02838700 0.2000000 0.02001700 -0.04929100 0.06237800 $ F-TYPE FUNCTIONS 4 2 0 9.4900000 0.02666000 -0.20820600 3.7900000 0.38775800 -0.79761700 1.5200000 0.60859300 0.43645300 0.6100000 0.14900200 0.52192500 $ G-TYPE FUNCTIONS 2 1 0 4.5500000 -0.25148000 1.8200000 -0.47740100 a 13 $ ALUMINUM (20s,13p,6d,4f,2g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 20 6 0 446287.3000000 -0.00002200 0.00000600 0.00000100 0.00000200 -0.00000300 0.00000400 192715.4000000 -0.00000800 0.00000200 0.00000000 0.00000100 0.00000000 0.00000000 83218.1700000 -0.00009900 0.00002600 0.00000600 0.00000800 -0.00001500 0.00002200 35935.1900000 -0.00020200 0.00005300 0.00001200 0.00001600 -0.00001100 0.00002300 15517.5000000 -0.00065500 0.00017100 0.00004000 0.00005400 -0.00010200 0.00014500 6700.7540000 -0.00179800 0.00046800 0.00010800 0.00014300 -0.00012800 0.00023400 2893.5130000 -0.00513400 0.00134200 0.00031300 0.00042400 -0.00075700 0.00108600 1249.4740000 -0.01438400 0.00378900 0.00087700 0.00116400 -0.00118000 0.00206500 539.5468000 -0.03904200 0.01046700 0.00244600 0.00330800 -0.00563300 0.00814800 232.9866000 -0.10022800 0.02794700 0.00650200 0.00866100 -0.00936400 0.01649500 100.6081000 -0.22214900 0.06761300 0.01594700 0.02164300 -0.03678500 0.05441800 43.4444800 -0.37088400 0.13805300 0.03283000 0.04393400 -0.04506400 0.08275200 18.7601600 -0.31935900 0.17863900 0.04448900 0.06202800 -0.12955600 0.19071900 8.1009930 -0.07586200 -0.00287500 -0.00211800 -0.00790700 0.12469500 -0.22690800 3.4981640 -0.00245500 -0.41752100 -0.11907500 -0.17253100 0.03175200 -0.31681000 1.5105740 -0.00088600 -0.55315400 -0.24352700 -0.39065800 1.35129000 -1.83045000 0.6522950 -0.00003900 -0.15529300 -0.18415800 -0.31681800 -1.81282900 6.10971800 0.2816730 0.00001800 0.00283700 0.29909100 1.81097800 -1.25139900 -7.93283000 0.1216320 -0.00001100 -0.00227200 0.63751600 -0.19642400 3.69323500 5.94053000 0.0525230 0.00000500 0.00047600 0.28228000 -1.09635800 -2.20892600 -2.20540200 $ P-TYPE FUNCTIONS 13 5 0 1086.6970000 -0.00026500 -0.00005000 -0.00006300 -0.00003500 -0.00002300 439.5274000 -0.00078200 -0.00014900 -0.00017000 -0.00053200 -0.00122800 177.7720000 -0.00413000 -0.00077700 -0.00098200 -0.00055800 -0.00040400 71.9019600 -0.01700600 -0.00323700 -0.00383200 -0.00845900 -0.01859200 29.0815900 -0.06366600 -0.01218400 -0.01499700 -0.01426700 -0.02267200 11.7623900 -0.18708000 -0.03670400 -0.04349300 -0.08806000 -0.19610100 4.7574350 -0.36080600 -0.07179500 -0.09143000 -0.08357200 -0.12868900 1.9242000 -0.40521800 -0.08749300 -0.10740800 -0.35654400 -0.76144900 0.7782650 -0.17952300 -0.03059100 -0.13706600 0.34558100 2.64035200 0.3147780 -0.00903500 0.22943400 0.81786600 1.44286000 -2.78669900 0.1273160 -0.00353400 0.50167000 0.38848300 -2.24061900 1.46881100 0.0514940 0.00130600 0.36808400 -0.94985700 0.98372400 0.00261200 0.0208270 -0.00048800 0.05248200 -0.14691300 0.23980900 -0.51080500 $ D-TYPE FUNCTIONS 6 3 0 3.0700000 0.01269500 0.02820500 0.08199800 1.2300000 0.00783000 -0.13344300 0.12205400 0.4900000 0.17393900 0.73980300 -1.55521200 0.2000000 0.59214500 0.32958200 1.95296500 0.0800000 0.35237200 -0.93902700 -0.93219000 0.0300000 0.01701900 -0.05344900 -0.18925700 $ F-TYPE FUNCTIONS 4 2 0 1.5800000 0.02101300 -0.14964200 0.6300000 -0.14268600 0.77827800 0.2500000 -0.68598800 0.22763800 0.1000000 -0.31853400 -0.86412700 $ G-TYPE FUNCTIONS 2 1 0 1.0600000 -0.08473700 0.4200000 -0.23214000 a 15 $ PHOSPHORUS (18s,13p,6d,4f,2g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 18 6 0 1948462.0000000 0.00000600 0.00000200 0.00000000 -0.00000100 -0.00000100 -0.00000100 291808.8000000 0.00004600 0.00001200 0.00000300 -0.00000400 -0.00000500 -0.00000900 66414.4900000 0.00023900 0.00006500 0.00001800 -0.00002300 -0.00003300 -0.00006300 18812.8200000 0.00101100 0.00027400 0.00007600 -0.00009400 -0.00010700 -0.00018900 6137.6770000 0.00366700 0.00100100 0.00027700 -0.00035300 -0.00054200 -0.00104300 2215.7920000 0.01182700 0.00323900 0.00089200 -0.00110900 -0.00115100 -0.00197400 864.2240000 0.03420300 0.00955500 0.00264800 -0.00339700 -0.00557200 -0.01092000 358.3963000 0.08756500 0.02524900 0.00697800 -0.00863400 -0.00784400 -0.01297800 156.1584000 0.18940500 0.05936700 0.01664400 -0.02164200 -0.03940800 -0.08020400 70.8394000 0.31550000 0.11523800 0.03245600 -0.03986200 -0.02441500 -0.03408700 33.2032600 0.33246200 0.16962000 0.04999900 -0.06830500 -0.16283400 -0.36511300 15.7730600 0.15893600 0.09843900 0.02893300 -0.02962000 0.10576600 0.33884200 6.6411840 0.01767900 -0.24416300 -0.08004300 0.11050900 -0.16206600 -0.11314600 3.0675010 -0.00062500 -0.56456300 -0.25494100 0.38169000 1.49169600 2.95941600 1.4162150 0.00072600 -0.33472000 -0.27555000 0.40864700 -1.19009700 -5.51337800 0.4708110 -0.00022400 -0.02348000 0.32550400 -1.87257400 -2.22314300 6.18016500 0.2115790 0.00010600 0.00423900 0.64616800 0.36405900 4.24084100 -5.09654000 0.0887770 -0.00003300 -0.00117900 0.24719400 1.04306100 -2.32733900 1.83026100 $ P-TYPE FUNCTIONS 13 5 0 2956.2620000 0.00011000 0.00002600 -0.00003500 -0.00005400 0.00005700 700.2848000 0.00096900 0.00023300 -0.00028900 -0.00051500 0.00122600 227.3139000 0.00539900 0.00130100 -0.00171400 -0.00269900 0.00290700 86.5618400 0.02217100 0.00538000 -0.00666700 -0.01208600 0.02958400 36.3338600 0.07071100 0.01740700 -0.02297900 -0.03619200 0.03970200 16.2934700 0.17153500 0.04330100 -0.05336100 -0.10255400 0.28307600 7.5789660 0.30022500 0.07745800 -0.10791500 -0.17158700 0.05199400 3.5788590 0.36061700 0.09834500 -0.10799800 -0.21174100 0.88756900 1.6980420 0.23564000 0.06070300 -0.16715400 -0.04255700 -2.51796500 0.7633580 0.04838000 -0.14189000 0.52824800 1.81946200 1.66961200 0.3421190 0.00007200 -0.42221900 0.79493300 -1.68520000 0.56800200 0.1486200 0.00099300 -0.44160500 -0.71429300 -0.22803100 -1.78105000 0.0623450 -0.00018700 -0.15329700 -0.49072600 0.84354400 1.16143600 $ D-TYPE FUNCTIONS 6 3 0 4.6000000 -0.01987600 0.00635400 0.18522000 1.8400000 -0.01784100 0.09555300 -0.37442000 0.7400000 -0.32657100 -1.00981000 -0.87925500 0.2900000 -0.60841800 0.26989900 1.89453900 0.1200000 -0.17889500 0.73561500 -1.43757600 0.0470000 -0.01069400 -0.02701200 0.11468800 $ F-TYPE FUNCTIONS 4 2 0 2.2100000 0.02286700 -0.11528200 0.8800000 -0.31525600 1.09176400 0.3500000 -0.69573600 -0.49025900 0.1400000 -0.13644600 -0.50432300 $ G-TYPE FUNCTIONS 2 1 0 1.0600000 -0.08473700 0.4200000 -0.23214000 a 22 $ TITANIUM (21s,16p,10d,6f) -> [7s,6p,4d,2f] $ S-TYPE FUNCTIONS 21 7 0 5309148.1000000 0.00000400 -0.00000100 0.00000000 0.00000000 -0.00001100 -0.00002700 0.0000000 794951.6500000 0.00003400 -0.00001000 0.00000400 -0.00000100 0.00008700 0.00014300 0.0000000 180907.5600000 0.00018000 -0.00005300 0.00001800 -0.00000500 -0.00005500 -0.00046700 0.0000000 51241.9330000 0.00075900 -0.00022400 0.00007800 -0.00002000 -0.00001500 0.00183900 0.0000000 16717.4490000 0.00275700 -0.00081800 0.00028400 -0.00007200 -0.00013800 -0.00156300 0.0000000 6035.2659000 0.00892500 -0.00265900 0.00092300 -0.00023300 -0.00038900 0.00004400 0.0000000 2353.8571000 0.02606200 -0.00787900 0.00274200 -0.00069400 -0.00126100 -0.00225000 0.0000000 976.1464600 0.06819000 -0.02122200 0.00740000 -0.00187000 -0.00310600 -0.00466300 0.0000000 425.4356300 0.15434900 -0.05142200 0.01811900 -0.00458600 -0.00850100 -0.01318900 0.0000000 193.0467700 0.28028100 -0.10670100 0.03810300 -0.00964100 -0.01542000 -0.02338000 0.0000000 90.4393690 0.34839800 -0.17468200 0.06487900 -0.01647700 -0.03245400 -0.05175700 0.0000000 43.0207130 0.22170600 -0.15604000 0.06067100 -0.01543600 -0.01889500 -0.02510400 0.0000000 19.1905550 0.04002100 0.12930300 -0.05524900 0.01406000 0.00354200 -0.00792400 0.0000000 9.4257164 -0.00213800 0.53846200 -0.31260300 0.08368100 0.20033100 0.36059400 0.0000000 4.6052434 0.00172100 0.43572600 -0.40165600 0.11248200 0.11920400 0.16409100 0.0000000 2.0378343 -0.00080200 0.06812100 0.17168700 -0.05895900 0.05796600 0.02393600 0.0000000 0.9800318 0.00035700 -0.00244300 0.68949300 -0.25197700 -1.02382200 -2.35640300 0.0000000 0.4456254 -0.00014600 0.00196600 0.39421500 -0.28092400 0.27351900 2.68461800 0.0000000 0.1064170 0.00005500 -0.00044000 0.02570100 0.34555400 2.04785500 -0.03312000 0.0000000 0.0525705 -0.00004800 0.00039200 -0.00982900 0.61913000 -1.19140500 -2.36623900 0.0000000 0.0243568 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 7999.8045000 0.00008800 -0.00002900 0.00000900 -0.00027100 -0.00092700 0.00000000 1894.4515000 0.00077700 -0.00026000 0.00008000 0.00024100 0.00418300 0.00000000 615.1874800 0.00440400 -0.00147300 0.00046300 0.00094100 -0.01419800 0.00000000 234.9274100 0.01866400 -0.00631600 0.00195700 0.00363400 0.01543000 0.00000000 99.2137530 0.06207000 -0.02133800 0.00672200 0.01313000 0.00582400 0.00000000 44.9161400 0.15907700 -0.05677100 0.01764200 0.03430200 0.04682300 0.00000000 21.2497170 0.29696400 -0.10979400 0.03495300 0.06654400 0.04862900 0.00000000 10.3304580 0.36881300 -0.14716700 0.04581900 0.09716300 0.16615100 0.00000000 5.1049799 0.23482900 -0.05506300 0.01807700 0.02781600 -0.04410200 0.00000000 2.4406904 0.04934700 0.24495800 -0.09521700 -0.18187800 -0.19606300 0.00000000 1.1512050 0.00098700 0.47224500 -0.17326800 -0.59225400 -1.01831700 0.00000000 0.5295556 0.00080400 0.36051200 -0.18842200 0.12635000 1.72135600 0.00000000 0.2211900 -0.00022000 0.08112800 0.24079200 1.29723300 -0.28412400 0.00000000 0.0880000 0.00010200 -0.00150900 0.71343500 -0.55877200 -1.36924900 0.00000000 0.0350000 -0.00005200 0.00216300 0.20695000 -0.52350500 1.30064200 0.00000000 0.0140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 4 0 89.5692010 0.00185100 -0.00168300 0.00253700 0.00000000 26.5843560 0.01385400 -0.01268900 0.01821700 0.00000000 9.7710323 0.05477200 -0.05037500 0.07538400 0.00000000 3.9619329 0.14875300 -0.13902900 0.20777100 0.00000000 1.6892689 0.26607800 -0.23553300 0.30216400 0.00000000 0.7156706 0.32610100 -0.24368700 0.09036100 0.00000000 0.2938106 0.31270200 0.02962900 -0.59527000 0.00000000 0.1108305 0.22315900 0.44675900 -0.36238700 0.00000000 0.0440000 0.08821900 0.43363800 0.61029700 0.00000000 0.0180000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 2 0 5.4350000 0.02288900 -0.06835400 2.1740000 0.09134400 -0.27251600 0.8700000 0.27210400 -0.52888000 0.3480000 0.47156400 -0.06238900 0.1390000 0.36914300 0.54159900 0.0560000 0.10581900 0.26537500 a 26 $ IRON (20s,15p,10d,6f,4g) -> [7s,6p,4d,3f,2g] $ S-TYPE FUNCTIONS 20 7 0 4316265.3000000 0.00000900 0.00000300 0.00000100 0.00000000 0.00000000 -0.00000100 0.0000000 646342.4200000 0.00006700 0.00002000 0.00000800 -0.00000200 -0.00000400 -0.00000600 0.0000000 147089.7300000 0.00035400 0.00010800 0.00004000 -0.00000900 -0.00001900 -0.00003200 0.0000000 41661.5220000 0.00149400 0.00045400 0.00016700 -0.00003900 -0.00008200 -0.00013800 0.0000000 13590.7650000 0.00541100 0.00165000 0.00060800 -0.00014200 -0.00028100 -0.00048300 0.0000000 4905.7500000 0.01735300 0.00534200 0.00197400 -0.00046000 -0.00098100 -0.00164500 0.0000000 1912.7458000 0.04954000 0.01561900 0.00578000 -0.00134600 -0.00262600 -0.00454500 0.0000000 792.6043400 0.12303500 0.04088900 0.01525200 -0.00356100 -0.00774300 -0.01290500 0.0000000 344.8064800 0.24929300 0.09291100 0.03505600 -0.00817900 -0.01549400 -0.02721100 0.0000000 155.8998900 0.35857200 0.16894600 0.06588300 -0.01548400 -0.03541900 -0.05843500 0.0000000 72.2309080 0.27747900 0.19100100 0.07815600 -0.01837200 -0.02922100 -0.05598700 0.0000000 32.7250650 0.06719300 -0.04400200 -0.01891200 0.00426400 -0.01339900 -0.00979300 0.0000000 15.6676220 -0.00115600 -0.51548300 -0.30321600 0.07562800 0.21198800 0.35241100 0.0000000 7.5034828 0.00193200 -0.50517300 -0.45764200 0.11887300 0.16914300 0.45508800 0.0000000 3.3122233 -0.00089200 -0.09229900 0.12842100 -0.04198600 0.07420200 -0.44621800 0.0000000 1.5584712 0.00038600 0.00240900 0.71739300 -0.24751200 -1.17762700 -2.17065600 0.0000000 0.6839137 -0.00015100 -0.00226200 0.40355300 -0.24921000 0.47271400 2.99603100 0.0000000 0.1467567 0.00005600 0.00046800 0.02314500 0.34050100 1.99691900 -1.56907700 0.0000000 0.0705834 -0.00004400 -0.00041800 -0.00550600 0.56415100 -1.42793000 -0.19781300 0.0000000 0.0314489 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 15 6 0 7721.4886000 0.00017700 0.00006400 0.00002100 0.00004400 -0.00005600 0.00000000 1829.1258000 0.00155100 0.00056000 0.00018500 0.00037800 -0.00051200 0.00000000 593.6279500 0.00864000 0.00314300 0.00103000 0.00215200 -0.00278300 0.00000000 226.2053600 0.03548600 0.01306100 0.00431600 0.00884400 -0.01202000 0.00000000 95.2614540 0.11081900 0.04211300 0.01385100 0.02901900 -0.03731000 0.00000000 42.8592030 0.25156900 0.09949300 0.03317300 0.06778100 -0.09334300 0.00000000 20.0497130 0.38167800 0.16132600 0.05372900 0.11576200 -0.14637800 0.00000000 9.6208852 0.30988400 0.11461900 0.03939800 0.08823500 -0.20230100 0.00000000 4.5413705 0.08780600 -0.18126600 -0.07746900 -0.19468000 0.60337800 0.00000000 2.1135001 0.00372300 -0.47535800 -0.20036900 -0.64732800 0.92749700 0.00000000 0.9472008 0.00151400 -0.40814600 -0.19156800 0.14405900 -2.11527700 0.00000000 0.3912428 -0.00028500 -0.10415400 0.20775300 1.22237700 0.96412200 0.00000000 0.1564800 0.00021200 0.00109400 0.68683300 -0.44549100 0.77169100 0.00000000 0.0625920 -0.00009500 -0.00273300 0.25894700 -0.55779100 -1.04072300 0.00000000 0.0250370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 4 0 217.3688300 -0.00091600 -0.00100100 -0.00148400 -0.00197900 64.9997550 -0.00781400 -0.00854600 -0.01290500 -0.01750700 24.7731370 -0.03537400 -0.03909100 -0.05927100 -0.08074700 10.4361400 -0.10769900 -0.12162600 -0.19560800 -0.29347600 4.6796533 -0.22522100 -0.25567500 -0.38106100 -0.50129100 2.1256225 -0.31689900 -0.28371400 -0.12378300 0.70400800 0.9452421 -0.32036400 -0.02276300 0.63689900 0.55890800 0.4026853 -0.24689900 0.41836900 0.33680100 -1.14564900 0.1566510 -0.11607400 0.47251400 -0.60031800 0.30974900 0.0626600 -0.01485300 0.11398500 -0.26385200 0.46195300 $ F-TYPE FUNCTIONS 6 3 0 16.9972000 0.01327300 0.02768200 -0.04342000 6.7989000 0.07945500 0.18919300 -0.40868800 2.7196000 0.29060300 0.52249700 -0.45547200 1.0878000 0.46604500 0.15059900 0.82529900 0.4351000 0.35516300 -0.52695400 0.04396800 0.1741000 0.12591000 -0.37350000 -0.68458600 $ G-TYPE FUNCTIONS 4 2 0 8.1590000 0.00836600 0.03873100 3.2630000 0.05811000 0.12781800 1.3050000 0.10772000 0.02059900 0.5220000 0.08387600 -0.15293100 a 28 $ NICKEL (20s,15p,10d,6f) -> [7s,6p,4d,2f] $ S-TYPE FUNCTIONS 20 7 0 5048010.4000000 0.00000900 -0.00000300 0.00000100 0.00000000 0.00002400 -0.00003300 0.0000000 755918.1000000 0.00006700 -0.00002000 0.00000700 -0.00000200 -0.00001300 0.00025700 0.0000000 172026.2500000 0.00035100 -0.00010800 0.00003800 -0.00000900 -0.00001200 -0.00017400 0.0000000 48724.5720000 0.00148000 -0.00045400 0.00016100 -0.00003700 -0.00007400 -0.00005400 0.0000000 15894.8920000 0.00536100 -0.00165100 0.00058700 -0.00013400 -0.00023700 -0.00051100 0.0000000 5737.4685000 0.01719900 -0.00534600 0.00190400 -0.00043400 -0.00085300 -0.00140300 0.0000000 2237.0513000 0.04912800 -0.01564200 0.00558000 -0.00127100 -0.00225500 -0.00436500 0.0000000 927.0302000 0.12216900 -0.04100100 0.01475300 -0.00336800 -0.00664600 -0.01148700 0.0000000 403.3461500 0.24811200 -0.09339700 0.03403600 -0.00775400 -0.01357600 -0.02544600 0.0000000 182.4281600 0.35826900 -0.17041100 0.06434700 -0.01475000 -0.03009800 -0.05330400 0.0000000 84.5891710 0.27910300 -0.19375300 0.07711200 -0.01761100 -0.02688300 -0.05173200 0.0000000 38.4229310 0.06828400 0.04361400 -0.01851200 0.00399200 -0.00858900 -0.01127300 0.0000000 18.4687910 -0.00118300 0.51949200 -0.30442000 0.07307400 0.17589100 0.31983800 0.0000000 8.8681903 0.00191400 0.50372700 -0.45125600 0.11116700 0.15967800 0.39508500 0.0000000 3.9188697 -0.00087900 0.09129500 0.14849400 -0.04405100 0.02503700 -0.25472700 0.0000000 1.8398525 0.00037700 -0.00222500 0.71338600 -0.23242100 -0.90786000 -2.12656500 0.0000000 0.8046626 -0.00014500 0.00222600 0.39793600 -0.22763800 0.26558700 2.51575800 0.0000000 0.1698463 0.00005100 -0.00042900 0.02312300 0.31142100 1.61224900 -0.21259900 0.0000000 0.0793699 -0.00004000 0.00036300 -0.00930000 0.54689700 -0.61124300 -1.72915400 0.0000000 0.0347002 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 15 6 0 9148.7958000 0.00017400 -0.00006200 0.00003000 -0.00066300 0.00127700 0.00000000 2167.1706000 0.00152700 -0.00054600 0.00020300 0.00079600 -0.00655000 0.00000000 703.3856600 0.00852200 -0.00307300 0.00133800 0.00177600 0.00638600 0.00000000 268.1342300 0.03514200 -0.01282700 0.00512700 0.01082100 0.01214800 0.00000000 113.0078100 0.11027100 -0.04161400 0.01738800 0.02906200 0.03968300 0.00000000 50.9133950 0.25173700 -0.09913400 0.04091500 0.07699400 0.10718500 0.00000000 23.8774020 0.38250200 -0.16134000 0.06801800 0.12273100 0.14423000 0.00000000 11.4892370 0.30888200 -0.11079300 0.04773300 0.10481000 0.25900200 0.00000000 5.4368839 0.08716700 0.18946500 -0.10384600 -0.25975900 -0.87239000 0.00000000 2.5338366 0.00394800 0.47535000 -0.27162600 -0.68969800 -0.55781100 0.00000000 1.1353088 0.00159800 0.40149700 -0.14975400 0.36884200 2.02832000 0.00000000 0.4678911 -0.00022600 0.10557200 0.31790600 1.06548800 -1.23579800 0.00000000 0.1872000 0.00021700 -0.00037800 0.61633900 -0.53448100 -0.47656700 0.00000000 0.0749000 -0.00009000 0.00279600 0.22764800 -0.50112000 0.89679400 0.00000000 0.0299000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 4 0 258.8666600 0.00094600 -0.00096000 -0.00134700 0.00200000 77.4960410 0.00811900 -0.00827600 -0.01197000 0.01678900 29.5897180 0.03704400 -0.03805300 -0.05501300 0.07743600 12.5152750 0.11243600 -0.11804400 -0.17808900 0.28253100 5.6244675 0.22963600 -0.24187800 -0.35378200 0.47987500 2.5513029 0.31349000 -0.25746800 -0.15469500 -0.55220800 1.1280597 0.30928100 -0.03537700 0.50643500 -0.64412800 0.4753730 0.24452900 0.33063400 0.44804400 0.83202800 0.1821278 0.13214900 0.46444500 -0.36294300 0.22473900 0.0729000 0.03388800 0.24491200 -0.47517700 -0.68185000 $ F-TYPE FUNCTIONS 6 2 0 19.7642000 0.01711200 0.03464300 7.9057000 0.09820300 0.25150000 3.1622000 0.33737900 0.55664100 1.2649000 0.47579700 -0.03285500 0.5060000 0.30432400 -0.54521000 0.2024000 0.09537100 -0.27656100 ergo-3.8/basis/6-31++Gs0000644000175000017500000007452113427502153011306 00000000000000$Basis = 6-31++G* $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). $Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. $ DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). $K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus $ J. Chem. Phys. 109, 1223 (1998) $ Note: He and Ne are unpublished basis sets taken from Gaussian. $ $ A 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (Diffuse s) $ S-TYPE FUNCTIONS 5 3 0 18.7311370 0.03349460 0.00000000 0.00000000 2.8253937 0.23472695 0.00000000 0.00000000 0.6401217 0.81375733 0.00000000 0.00000000 0.1612778 0.00000000 1.00000000 0.00000000 0.0360000 0.00000000 0.00000000 1.00000000 A 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 A 3 $ LITHIUM (10s,4p) -> [3s,2p] $ LITHIUM (Diffuse sp) $ LITHIUM (1d) $ S-TYPE FUNCTIONS 11 4 0 642.4189200 0.00214260 0.00000000 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 2.3249184 0.00894150 0.00000000 0.00000000 0.6324306 0.14100950 0.00000000 0.00000000 0.0790534 0.94536370 0.00000000 0.00000000 0.0359620 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 A 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ BERYLLIUM (Diffuse sp) $ BERYLLIUM (1d) $ S-TYPE FUNCTIONS 11 4 0 1264.5857000 0.00194480 0.00000000 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.1964631 0.05598020 0.00000000 0.00000000 0.7478133 0.26155060 0.00000000 0.00000000 0.2199663 0.79397230 0.00000000 0.00000000 0.0823099 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4000000 1.00000000 A 5 $ BORON (10s,4p) -> [3s,2p] $ BORON (Diffuse sp) $ BORON (1d) $ S-TYPE FUNCTIONS 11 4 0 2068.8823000 0.00186630 0.00000000 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 4.7279710 0.07459760 0.00000000 0.00000000 1.1903377 0.30784670 0.00000000 0.00000000 0.3594117 0.74345680 0.00000000 0.00000000 0.1267512 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6000000 1.00000000 A 6 $ CARBON (10s,4p) -> [3s,2p] $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 3047.5249000 0.00183470 0.00000000 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 7.8682724 0.06899910 0.00000000 0.00000000 1.8812885 0.31642400 0.00000000 0.00000000 0.5442493 0.74430830 0.00000000 0.00000000 0.1687144 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 7 $ NITROGEN (10s,4p) -> [3s,2p] $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 4173.5110000 0.00183480 0.00000000 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 11.6263580 0.06758000 0.00000000 0.00000000 2.7162800 0.32390700 0.00000000 0.00000000 0.7722180 0.74089500 0.00000000 0.00000000 0.2120313 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 8 $ OXYGEN (10s,4p) -> [3s,2p] $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 5484.6717000 0.00183110 0.00000000 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 15.5396160 0.07087430 0.00000000 0.00000000 3.5999336 0.33975280 0.00000000 0.00000000 1.0137618 0.72715860 0.00000000 0.00000000 0.2700058 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 9 $ FLUORINE (10s,4p) -> [3s,2p] $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 7001.1713000 0.00181960 0.00000000 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 20.8479500 0.07162900 0.00000000 0.00000000 4.8083080 0.34591200 0.00000000 0.00000000 1.3440700 0.72247000 0.00000000 0.00000000 0.3581514 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 10 $ NEON (10s,4p) -> [3s,2p] $ NEON (Diffuse sp) $ NEON (1d) $ S-TYPE FUNCTIONS 11 4 0 8425.8515300 0.00188435 0.00000000 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 26.5321310 0.07190959 0.00000000 0.00000000 6.1017550 0.34951337 0.00000000 0.00000000 1.6962715 0.71994051 0.00000000 0.00000000 0.4458187 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 A 11 $ SODIUM (16s,10p) -> [4s,3p] $ SODIUM (Diffuse sp) $ SODIUM (1d) $ S-TYPE FUNCTIONS 17 5 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 150.9630000 0.00500170 0.00000000 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 A 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ MAGNESIUM (Diffuse sp) $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 17 5 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 189.1800000 0.00492810 0.00000000 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 A 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ ALUMINUM (Diffuse sp) $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 17 5 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 239.6680000 0.00460290 0.00000000 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 A 14 $ SILICON (16s,10p) -> [4s,3p] $ SILICON (Diffuse sp) $ SILICON (1d) $ S-TYPE FUNCTIONS 17 5 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 292.7180000 0.00443826 0.00000000 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 A 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ PHOSPHORUS (Diffuse sp) $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 17 5 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 339.4780000 0.00456462 0.00000000 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 A 16 $ SULFUR (16s,10p) -> [4s,3p] $ SULFUR (Diffuse sp) $ SULFUR (1d) $ S-TYPE FUNCTIONS 17 5 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 423.7350000 0.00406100 0.00000000 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 A 17 $ CHLORINE (16s,10p) -> [4s,3p] $ CHLORINE (Diffuse sp) $ CHLORINE (1d) $ S-TYPE FUNCTIONS 17 5 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 491.7650000 0.00398940 0.00000000 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 A 18 $ ARGON (16s,10p) -> [4s,3p] $ ARGON (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 575.8910000 0.00380665 0.00000000 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/Ahlrichs-VDZ0000755000175000017500000012502513427502153012475 00000000000000$Basis = Ahlrichs VDZ $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References -------- $ ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys $ . 97, 2571 (1992). a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 13.0107010 0.01968216 0.00000000 1.9622572 0.13796524 0.00000000 0.4445380 0.47831935 0.00000000 0.1219496 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.3549367 0.02381429 0.00000000 5.7689081 0.15490907 0.00000000 1.2399407 0.46998097 0.00000000 0.2975782 0.00000000 1.00000000 a 3 $ LITHIUM (7s) -> [3s] $ S-TYPE FUNCTIONS 7 3 0 266.2778552 0.00649202 0.00000000 0.00000000 40.0697834 0.04774786 0.00000000 0.00000000 9.0559944 0.20268796 0.00000000 0.00000000 2.4503009 0.48606575 0.00000000 0.00000000 0.7220957 0.43626978 0.00000000 0.00000000 0.0528109 0.00000000 1.00000000 0.00000000 0.0209609 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (7s) -> [3s] $ S-TYPE FUNCTIONS 7 3 0 515.1861613 0.00556153 0.00000000 0.00000000 77.5110376 0.04119007 0.00000000 0.00000000 17.5524817 0.17913378 0.00000000 0.00000000 4.8028941 0.44736716 0.00000000 0.00000000 1.4516214 0.42009582 0.00000000 0.00000000 0.1328163 0.00000000 1.00000000 0.00000000 0.0458374 0.00000000 0.00000000 1.00000000 a 5 $ BORON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 839.3183009 -0.00559292 0.00000000 0.00000000 126.2646484 -0.04156552 0.00000000 0.00000000 28.6206008 -0.18299817 0.00000000 0.00000000 7.8793723 -0.46540392 0.00000000 0.00000000 2.4088857 -0.44173885 0.00000000 0.00000000 0.2510511 0.00000000 1.00000000 0.00000000 0.0836489 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.0332224 -0.03560367 0.00000000 1.2499158 -0.19895776 0.00000000 0.3387168 -0.50850203 0.00000000 0.0964156 0.00000000 1.00000000 a 6 $ CARBON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 1238.4016938 0.00545688 0.00000000 0.00000000 186.2900499 0.04063841 0.00000000 0.00000000 42.2511763 0.18025594 0.00000000 0.00000000 11.6765579 0.46315122 0.00000000 0.00000000 3.5930506 0.44087173 0.00000000 0.00000000 0.4024515 0.00000000 1.00000000 0.00000000 0.1309018 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.4680971 0.03838787 0.00000000 2.0103545 0.21117025 0.00000000 0.5477100 0.51328172 0.00000000 0.1526861 0.00000000 1.00000000 a 7 $ NITROGEN (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 1712.8415853 -0.00539341 0.00000000 0.00000000 257.6481268 -0.04022158 0.00000000 0.00000000 58.4582459 -0.17931145 0.00000000 0.00000000 16.1983679 -0.46376318 0.00000000 0.00000000 5.0052601 -0.44171423 0.00000000 0.00000000 0.5873186 0.00000000 1.00000000 0.00000000 0.1876459 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.5714702 -0.04007240 0.00000000 2.9257373 -0.21807045 0.00000000 0.7992775 -0.51294466 0.00000000 0.2195435 0.00000000 1.00000000 a 8 $ OXYGEN (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 2266.1767785 -0.00534318 0.00000000 0.00000000 340.8701019 -0.03989004 0.00000000 0.00000000 77.3631352 -0.17853912 0.00000000 0.00000000 21.4796449 -0.46427685 0.00000000 0.00000000 6.6589433 -0.44309745 0.00000000 0.00000000 0.8097598 0.00000000 1.00000000 0.00000000 0.2553077 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.7215043 0.04339457 0.00000000 3.8635505 0.23094121 0.00000000 1.0480921 0.51375311 0.00000000 0.2764154 0.00000000 1.00000000 a 9 $ FLUORINE (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 2894.8325990 -0.00534083 0.00000000 0.00000000 435.4193912 -0.03990426 0.00000000 0.00000000 98.8433289 -0.17912768 0.00000000 0.00000000 27.4851980 -0.46758091 0.00000000 0.00000000 8.5405498 -0.44653131 0.00000000 0.00000000 1.0654578 0.00000000 1.00000000 0.00000000 0.3324735 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.6966339 -0.04521287 0.00000000 4.9872339 -0.23754317 0.00000000 1.3491614 -0.51287354 0.00000000 0.3482988 0.00000000 1.00000000 a 10 $ NEON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 3598.9736625 -0.00532593 0.00000000 0.00000000 541.3207311 -0.03981742 0.00000000 0.00000000 122.9045006 -0.17914358 0.00000000 0.00000000 34.2166170 -0.46893583 0.00000000 0.00000000 10.6505841 -0.44782538 0.00000000 0.00000000 1.3545954 0.00000000 1.00000000 0.00000000 0.4191936 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.4240538 -0.04603194 0.00000000 6.2822511 -0.23993183 0.00000000 1.6978715 -0.50871725 0.00000000 0.4330070 0.00000000 1.00000000 a 11 $ SODIUM (10s,5p) -> [4s,1p] $ S-TYPE FUNCTIONS 10 4 0 4098.2003908 -0.00585359 0.00000000 0.00000000 0.00000000 616.4937403 -0.04364716 0.00000000 0.00000000 0.00000000 139.9664400 -0.19431466 0.00000000 0.00000000 0.00000000 39.0734411 -0.48685066 0.00000000 0.00000000 0.00000000 11.9298472 -0.41881705 0.00000000 0.00000000 0.00000000 20.6599660 0.00000000 0.08594969 0.00000000 0.00000000 1.9838861 0.00000000 -0.56359144 0.00000000 0.00000000 0.6483632 0.00000000 -0.51954009 0.00000000 0.00000000 0.0524440 0.00000000 0.00000000 1.00000000 0.00000000 0.0280482 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 1 0 75.4018620 0.01543536 17.2748190 0.09973829 5.1842347 0.31209594 1.6601212 0.49295675 0.5123253 0.32420398 a 12 $ MAGNESIUM (10s,5p) -> [4s,1p] $ S-TYPE FUNCTIONS 10 4 0 4953.8339196 -0.00577790 0.00000000 0.00000000 0.00000000 745.1804415 -0.04312476 0.00000000 0.00000000 0.00000000 169.2160497 -0.19268217 0.00000000 0.00000000 0.00000000 47.3006720 -0.48641439 0.00000000 0.00000000 0.00000000 14.4613370 -0.42550894 0.00000000 0.00000000 0.00000000 24.7681748 0.00000000 0.08795697 0.00000000 0.00000000 2.4940945 0.00000000 -0.55165058 0.00000000 0.00000000 0.8780758 0.00000000 -0.53443295 0.00000000 0.00000000 0.0872128 0.00000000 0.00000000 1.00000000 0.00000000 0.0335993 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 1 0 98.0530105 -0.01448056 22.5869323 -0.09549575 6.8391510 -0.30787673 2.2332844 -0.49936293 0.7160660 -0.31503476 a 13 $ ALUMINUM (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 5887.5727030 0.00134833 0.00000000 0.00000000 0.00000000 885.6122600 0.01007158 0.00000000 0.00000000 0.00000000 201.1360490 0.04513245 0.00000000 0.00000000 0.00000000 56.2849747 0.11461268 0.00000000 0.00000000 0.00000000 17.2295512 0.10159609 0.00000000 0.00000000 0.00000000 29.3402499 0.00000000 0.06934745 0.00000000 0.00000000 3.0439630 0.00000000 -0.42528118 0.00000000 0.00000000 1.1285540 0.00000000 -0.41449832 0.00000000 0.00000000 0.1423418 0.00000000 0.00000000 1.00000000 0.00000000 0.0544002 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 145.1191881 0.00639634 0.00000000 0.00000000 33.7178948 0.04418936 0.00000000 0.00000000 10.3698631 0.15581576 0.00000000 0.00000000 3.5135616 0.28635287 0.00000000 0.00000000 1.1980050 0.22921423 0.00000000 0.00000000 0.2658301 0.00000000 1.00000000 0.00000000 0.0710034 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 6903.7118686 0.00133740 0.00000000 0.00000000 0.00000000 1038.4346419 0.00999665 0.00000000 0.00000000 0.00000000 235.8758148 0.04491017 0.00000000 0.00000000 0.00000000 66.0693852 0.11463639 0.00000000 0.00000000 0.00000000 20.2479458 0.10280064 0.00000000 0.00000000 0.00000000 34.3534817 0.00000000 0.07083729 0.00000000 0.00000000 3.6370788 0.00000000 -0.43028836 0.00000000 0.00000000 1.4002049 0.00000000 -0.41382775 0.00000000 0.00000000 0.2048441 0.00000000 0.00000000 1.00000000 0.00000000 0.0779941 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 179.8390737 0.00619167 0.00000000 0.00000000 41.9072588 0.04339943 0.00000000 0.00000000 12.9552944 0.15632019 0.00000000 0.00000000 4.4383267 0.29419997 0.00000000 0.00000000 1.5462248 0.23536824 0.00000000 0.00000000 0.3560761 0.00000000 1.00000000 0.00000000 0.1000851 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 8002.4795106 0.00575035 0.00000000 0.00000000 0.00000000 1203.6813590 0.04300763 0.00000000 0.00000000 0.00000000 273.4422703 0.19363986 0.00000000 0.00000000 0.00000000 76.6555415 0.49651693 0.00000000 0.00000000 0.00000000 23.5169274 0.44983262 0.00000000 0.00000000 0.00000000 39.7916834 0.00000000 0.09518813 0.00000000 0.00000000 4.2770343 0.00000000 -0.57649840 0.00000000 0.00000000 1.6940257 0.00000000 -0.54239584 0.00000000 0.00000000 0.2756767 0.00000000 0.00000000 1.00000000 0.00000000 0.1049559 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 219.5075582 0.00921006 0.00000000 0.00000000 51.2741550 0.06540977 0.00000000 0.00000000 15.9215959 0.24033730 0.00000000 0.00000000 5.5069913 0.46318322 0.00000000 0.00000000 1.9537719 0.37392563 0.00000000 0.00000000 0.4780340 0.00000000 1.00000000 0.00000000 0.1365795 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 9184.9303010 -0.00222944 0.00000000 0.00000000 0.00000000 1381.5105503 -0.01668303 0.00000000 0.00000000 0.00000000 313.8714758 -0.07526244 0.00000000 0.00000000 0.00000000 88.0538706 -0.19376827 0.00000000 0.00000000 0.00000000 27.0399149 -0.17718021 0.00000000 0.00000000 0.00000000 45.6487313 0.00000000 -0.10736063 0.00000000 0.00000000 4.9664522 0.00000000 0.65066293 0.00000000 0.00000000 2.0116242 0.00000000 0.59712155 0.00000000 0.00000000 0.3566108 0.00000000 0.00000000 1.00000000 0.00000000 0.1350722 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 261.9823344 -0.00927299 0.00000000 0.00000000 61.3068947 -0.06654767 0.00000000 0.00000000 19.1037299 -0.24828596 0.00000000 0.00000000 6.6567720 -0.48703847 0.00000000 0.00000000 2.3959635 -0.39337850 0.00000000 0.00000000 0.6177616 0.00000000 1.00000000 0.00000000 0.1699338 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 10449.8275660 0.00197084 0.00000000 0.00000000 0.00000000 1571.7365221 0.01475473 0.00000000 0.00000000 0.00000000 357.1206552 0.06667911 0.00000000 0.00000000 0.00000000 100.2518594 0.17228924 0.00000000 0.00000000 0.00000000 30.8127276 0.15883786 0.00000000 0.00000000 0.00000000 51.9237894 0.00000000 -0.10009299 0.00000000 0.00000000 5.7045761 0.00000000 0.60841753 0.00000000 0.00000000 2.3508377 0.00000000 0.54352153 0.00000000 0.00000000 0.4460512 0.00000000 0.00000000 1.00000000 0.00000000 0.1684886 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 307.6679057 -0.00878015 0.00000000 0.00000000 72.1020155 -0.06356336 0.00000000 0.00000000 22.5326803 -0.24016428 0.00000000 0.00000000 7.8991765 -0.47798867 0.00000000 0.00000000 2.8767268 -0.38515850 0.00000000 0.00000000 0.7745936 0.00000000 1.00000000 0.00000000 0.2103770 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 11797.1197650 0.00202145 0.00000000 0.00000000 0.00000000 1774.3522753 0.01513985 0.00000000 0.00000000 0.00000000 403.1887573 0.06852540 0.00000000 0.00000000 0.00000000 113.2493400 0.17762929 0.00000000 0.00000000 0.00000000 34.8352982 0.16496495 0.00000000 0.00000000 0.00000000 58.6147750 0.00000000 -0.10343394 0.00000000 0.00000000 6.4922045 0.00000000 0.63133366 0.00000000 0.00000000 2.7117014 0.00000000 0.54887572 0.00000000 0.00000000 0.5441297 0.00000000 0.00000000 1.00000000 0.00000000 0.2051741 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 356.2870726 -0.00873218 0.00000000 0.00000000 83.5931329 -0.06368032 0.00000000 0.00000000 26.1867040 -0.24311907 0.00000000 0.00000000 9.2257276 -0.48956070 0.00000000 0.00000000 3.3922755 -0.39229190 0.00000000 0.00000000 0.9474053 0.00000000 1.00000000 0.00000000 0.2565914 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (14s,8p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 31478.7467640 0.00398387 0.00000000 0.00000000 0.00000000 0.00000000 4726.8876066 0.03050176 0.00000000 0.00000000 0.00000000 0.00000000 1075.4345353 0.15073753 0.00000000 0.00000000 0.00000000 0.00000000 303.3981102 0.51912940 0.00000000 0.00000000 0.00000000 0.00000000 98.3271128 1.03669570 0.00000000 0.00000000 0.00000000 0.00000000 33.6362222 0.76398963 0.00000000 0.00000000 0.00000000 0.00000000 65.6392100 0.00000000 -0.28242617 0.00000000 0.00000000 0.00000000 7.3162592 0.00000000 1.69149359 0.00000000 0.00000000 0.00000000 2.8902580 0.00000000 1.29653320 0.00000000 0.00000000 0.00000000 4.5459749 0.00000000 0.00000000 -0.00763436 0.00000000 0.00000000 0.7040412 0.00000000 0.00000000 0.02563572 0.00000000 0.00000000 0.2826689 0.00000000 0.00000000 0.01660686 0.00000000 0.00000000 0.0290582 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0121116 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 361.2249215 0.02090648 0.00000000 84.6702222 0.15043642 0.00000000 26.4690882 0.55440061 0.00000000 9.2658078 1.04090100 0.00000000 3.3423388 0.67825341 0.00000000 1.5100876 0.00000000 0.75248191 0.5656838 0.00000000 1.37085850 0.2081701 0.00000000 0.66047633 a 20 $ CALCIUM (14s,8p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 35138.7139290 0.00394825 0.00000000 0.00000000 0.00000000 0.00000000 5276.4111348 0.03023424 0.00000000 0.00000000 0.00000000 0.00000000 1200.4692589 0.14952020 0.00000000 0.00000000 0.00000000 0.00000000 338.7181054 0.51597346 0.00000000 0.00000000 0.00000000 0.00000000 109.8538592 1.03395103 0.00000000 0.00000000 0.00000000 0.00000000 37.6088803 0.76937934 0.00000000 0.00000000 0.00000000 0.00000000 73.1079776 0.00000000 -0.28268525 0.00000000 0.00000000 0.00000000 8.2407706 0.00000000 1.67960921 0.00000000 0.00000000 0.00000000 3.2959813 0.00000000 1.28037660 0.00000000 0.00000000 0.00000000 5.2341801 0.00000000 0.00000000 -0.00768686 0.00000000 0.00000000 0.8418722 0.00000000 0.00000000 0.02538238 0.00000000 0.00000000 0.3651029 0.00000000 0.00000000 0.01651217 0.00000000 0.00000000 0.0512224 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0198251 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 413.1131389 0.02032714 0.00000000 96.9357862 0.14730276 0.00000000 30.3721547 0.54887167 0.00000000 10.6847768 1.04406598 0.00000000 3.8821258 0.68653491 0.00000000 1.7993016 0.00000000 0.75410247 0.6918906 0.00000000 1.34092966 0.2636402 0.00000000 0.56391989 a 21 $ SCANDIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 38956.0818040 0.00392932 0.00000000 0.00000000 0.00000000 0.00000000 5849.5733637 0.03009322 0.00000000 0.00000000 0.00000000 0.00000000 1330.8813154 0.14890371 0.00000000 0.00000000 0.00000000 0.00000000 375.5553417 0.51464283 0.00000000 0.00000000 0.00000000 0.00000000 121.8726137 1.03377081 0.00000000 0.00000000 0.00000000 0.00000000 41.7602437 0.77436852 0.00000000 0.00000000 0.00000000 0.00000000 81.0606340 0.00000000 -0.28318552 0.00000000 0.00000000 0.00000000 9.2059824 0.00000000 1.67708070 0.00000000 0.00000000 0.00000000 3.7063216 0.00000000 1.25947337 0.00000000 0.00000000 0.00000000 5.9888910 0.00000000 0.00000000 -0.00778214 0.00000000 0.00000000 0.9736343 0.00000000 0.00000000 0.02549969 0.00000000 0.00000000 0.4204102 0.00000000 0.00000000 0.01619156 0.00000000 0.00000000 0.0594406 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0228978 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 466.3148126 0.01998430 0.00000000 109.5121710 0.14561043 0.00000000 34.3759218 0.54687466 0.00000000 12.1420970 1.04790060 0.00000000 4.4336768 0.68894890 0.00000000 2.0971292 0.00000000 0.75619215 0.8097761 0.00000000 1.31782122 0.3083405 0.00000000 0.54312268 $ D-TYPE FUNCTIONS 5 2 0 19.2403349 0.02703908 0.00000000 5.1178996 0.13803685 0.00000000 1.6554279 0.34869086 0.00000000 0.5401636 0.48594186 0.00000000 0.1621121 0.00000000 1.00000000 a 22 $ TITANIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 42961.5121850 0.00391276 0.00000000 0.00000000 0.00000000 0.00000000 6450.9759169 0.02996982 0.00000000 0.00000000 0.00000000 0.00000000 1467.7210915 0.14836353 0.00000000 0.00000000 0.00000000 0.00000000 414.2099735 0.51347285 0.00000000 0.00000000 0.00000000 0.00000000 134.4871584 1.03353655 0.00000000 0.00000000 0.00000000 0.00000000 46.1222098 0.77854234 0.00000000 0.00000000 0.00000000 0.00000000 89.4477625 0.00000000 -0.28385401 0.00000000 0.00000000 0.00000000 10.2233461 0.00000000 1.67727853 0.00000000 0.00000000 0.00000000 4.1353774 0.00000000 1.24119285 0.00000000 0.00000000 0.00000000 6.7896181 0.00000000 0.00000000 -0.00784000 0.00000000 0.00000000 1.1106731 0.00000000 0.00000000 0.02549549 0.00000000 0.00000000 0.4756598 0.00000000 0.00000000 0.01606117 0.00000000 0.00000000 0.0659870 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0252103 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 522.0368478 0.01975418 0.00000000 122.6864949 0.14460678 0.00000000 38.5729036 0.54669004 0.00000000 13.6721693 1.05316475 0.00000000 5.0118529 0.69111213 0.00000000 2.4131928 0.00000000 0.75803437 0.9325227 0.00000000 1.30362414 0.3542906 0.00000000 0.53638653 $ D-TYPE FUNCTIONS 5 2 0 23.4651260 0.02653638 0.00000000 6.3332594 0.13796454 0.00000000 2.0766490 0.35312644 0.00000000 0.6902736 0.48647124 0.00000000 0.2108874 0.00000000 0.33026314 a 23 $ VANADIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 47160.3760600 0.00144987 0.00000000 0.00000000 0.00000000 0.00000000 7081.4110871 0.01110644 0.00000000 0.00000000 0.00000000 0.00000000 1611.1621223 0.05500542 0.00000000 0.00000000 0.00000000 0.00000000 454.7294055 0.19060253 0.00000000 0.00000000 0.00000000 0.00000000 147.7132121 0.38435023 0.00000000 0.00000000 0.00000000 0.00000000 50.6995390 0.29095547 0.00000000 0.00000000 0.00000000 0.00000000 98.2624927 0.00000000 -0.10942338 0.00000000 0.00000000 0.00000000 11.2942931 0.00000000 0.64539490 0.00000000 0.00000000 0.00000000 4.5853360 0.00000000 0.47117881 0.00000000 0.00000000 0.00000000 7.6359690 0.00000000 0.00000000 -0.22454949 0.00000000 0.00000000 1.2539837 0.00000000 0.00000000 0.72594853 0.00000000 0.00000000 0.5327194 0.00000000 0.00000000 0.45560583 0.00000000 0.00000000 0.0722462 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0273581 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 580.5504499 0.00973151 0.00000000 136.5234113 0.07153124 0.00000000 42.9839588 0.27197688 0.00000000 15.2827988 0.52618989 0.00000000 5.6202495 0.34452533 0.00000000 2.7485386 0.00000000 0.34040396 1.0618550 0.00000000 0.57983996 0.4023552 0.00000000 0.23911643 $ D-TYPE FUNCTIONS 5 2 0 27.3584340 0.02664193 0.00000000 7.4540604 0.13995312 0.00000000 2.4633918 0.35751067 0.00000000 0.8248093 0.48488354 0.00000000 0.2525790 0.00000000 0.32332845 a 24 $ CHROMIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 51528.0863490 0.00144058 0.00000000 0.00000000 0.00000000 0.00000000 7737.2103487 0.01103620 0.00000000 0.00000000 0.00000000 0.00000000 1760.3748470 0.05467665 0.00000000 0.00000000 0.00000000 0.00000000 496.8770654 0.18965038 0.00000000 0.00000000 0.00000000 0.00000000 161.4652060 0.38295413 0.00000000 0.00000000 0.00000000 0.00000000 55.4663523 0.29090051 0.00000000 0.00000000 0.00000000 0.00000000 107.5473300 0.00000000 -0.10932281 0.00000000 0.00000000 0.00000000 12.4086719 0.00000000 0.64472599 0.00000000 0.00000000 0.00000000 5.0423629 0.00000000 0.46262713 0.00000000 0.00000000 0.00000000 8.5461640 0.00000000 0.00000000 -0.22711013 0.00000000 0.00000000 1.3900441 0.00000000 0.00000000 0.73301528 0.00000000 0.00000000 0.5606660 0.00000000 0.00000000 0.44225565 0.00000000 0.00000000 0.0714837 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282507 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 640.4853610 0.00961267 0.00000000 150.6971119 0.07088983 0.00000000 47.5037553 0.27065259 0.00000000 16.9341202 0.52437343 0.00000000 6.2409681 0.34107995 0.00000000 3.0885463 0.00000000 0.33973987 1.1791048 0.00000000 0.57272063 0.4336977 0.00000000 0.24582728 $ D-TYPE FUNCTIONS 5 2 0 27.5594794 0.03061249 0.00000000 7.4687020 0.15593271 0.00000000 2.4345904 0.36984421 0.00000000 0.7824475 0.47071118 0.00000000 0.2199577 0.00000000 0.33941650 a 25 $ MANGANESE (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 56137.0090370 0.00143213 0.00000000 0.00000000 0.00000000 0.00000000 8429.2063943 0.01097251 0.00000000 0.00000000 0.00000000 0.00000000 1917.8277233 0.05438247 0.00000000 0.00000000 0.00000000 0.00000000 541.3623020 0.18884335 0.00000000 0.00000000 0.00000000 0.00000000 176.0006914 0.38198025 0.00000000 0.00000000 0.00000000 0.00000000 60.5004770 0.29156773 0.00000000 0.00000000 0.00000000 0.00000000 117.1728288 0.00000000 -0.10933661 0.00000000 0.00000000 0.00000000 13.5969734 0.00000000 0.64305039 0.00000000 0.00000000 0.00000000 5.5483996 0.00000000 0.45848971 0.00000000 0.00000000 0.00000000 9.4662854 0.00000000 0.00000000 -0.22538977 0.00000000 0.00000000 1.5595006 0.00000000 0.00000000 0.72307759 0.00000000 0.00000000 0.6523021 0.00000000 0.00000000 0.45300722 0.00000000 0.00000000 0.0840037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0312561 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 706.0049754 0.00950555 0.00000000 166.1972882 0.07035627 0.00000000 52.4520619 0.27005557 0.00000000 18.7469329 0.52574345 0.00000000 6.9282992 0.34254033 0.00000000 3.4772205 0.00000000 0.33994074 1.3406906 0.00000000 0.57203836 0.5049880 0.00000000 0.23847606 $ D-TYPE FUNCTIONS 5 2 0 35.4232649 0.02698530 0.00000000 9.7814221 0.14383459 0.00000000 3.2673489 0.36418958 0.00000000 1.1026472 0.48152671 0.00000000 0.3374321 0.00000000 0.31458754 a 26 $ IRON (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 60923.6406430 0.00143023 0.00000000 0.00000000 0.00000000 0.00000000 9147.8893982 0.01095879 0.00000000 0.00000000 0.00000000 0.00000000 2081.3505927 0.05433255 0.00000000 0.00000000 0.00000000 0.00000000 587.5597707 0.18884995 0.00000000 0.00000000 0.00000000 0.00000000 191.0904399 0.38253070 0.00000000 0.00000000 0.00000000 0.00000000 65.7327301 0.29308336 0.00000000 0.00000000 0.00000000 0.00000000 127.2589193 0.00000000 -0.10964565 0.00000000 0.00000000 0.00000000 14.8309130 0.00000000 0.64387631 0.00000000 0.00000000 0.00000000 6.0653307 0.00000000 0.45472347 0.00000000 0.00000000 0.00000000 10.4499437 0.00000000 0.00000000 -0.22539640 0.00000000 0.00000000 1.7245228 0.00000000 0.00000000 0.72164398 0.00000000 0.00000000 0.7177218 0.00000000 0.00000000 0.44985493 0.00000000 0.00000000 0.0914498 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0337067 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 773.4375099 0.00943257 0.00000000 182.1514971 0.07002962 0.00000000 57.5472728 0.26993652 0.00000000 20.6149889 0.52700011 0.00000000 7.6348558 0.34284148 0.00000000 3.8719328 0.00000000 0.33974403 1.4924724 0.00000000 0.56842594 0.5606128 0.00000000 0.23649366 $ D-TYPE FUNCTIONS 5 2 0 38.9681334 0.02787966 0.00000000 10.8000671 0.14858320 0.00000000 3.6136458 0.36905479 0.00000000 1.2129968 0.47745101 0.00000000 0.3652439 0.00000000 0.31418142 a 27 $ COBALT (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 65902.2082570 0.00142846 0.00000000 0.00000000 0.00000000 0.00000000 9895.3896027 0.01094607 0.00000000 0.00000000 0.00000000 0.00000000 2251.4305789 0.05428595 0.00000000 0.00000000 0.00000000 0.00000000 635.6109708 0.18885179 0.00000000 0.00000000 0.00000000 0.00000000 206.7882068 0.38301635 0.00000000 0.00000000 0.00000000 0.00000000 71.1792430 0.29443551 0.00000000 0.00000000 0.00000000 0.00000000 137.7726804 0.00000000 -0.10990222 0.00000000 0.00000000 0.00000000 16.1180792 0.00000000 0.64455537 0.00000000 0.00000000 0.00000000 6.6030328 0.00000000 0.45116788 0.00000000 0.00000000 0.00000000 11.4799158 0.00000000 0.00000000 -0.22593847 0.00000000 0.00000000 1.8956426 0.00000000 0.00000000 0.72231409 0.00000000 0.00000000 0.7846623 0.00000000 0.00000000 0.44903812 0.00000000 0.00000000 0.0984258 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0359457 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 843.6435858 0.00938661 0.00000000 198.7638699 0.06988021 0.00000000 62.8549631 0.27037070 0.00000000 22.5628423 0.52904787 0.00000000 8.3713209 0.34357030 0.00000000 4.2858720 0.00000000 0.34027999 1.6508042 0.00000000 0.56693392 0.6183423 0.00000000 0.23617980 $ D-TYPE FUNCTIONS 5 2 0 42.9278676 0.02848779 0.00000000 11.9425331 0.15206951 0.00000000 4.0046496 0.37310914 0.00000000 1.3413194 0.47549838 0.00000000 0.4001501 0.00000000 0.31346831 a 28 $ NICKEL (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 71074.8032110 0.00142604 0.00000000 0.00000000 0.00000000 0.00000000 10672.0209410 0.01092824 0.00000000 0.00000000 0.00000000 0.00000000 2428.1389007 0.05421263 0.00000000 0.00000000 0.00000000 0.00000000 685.5359515 0.18874769 0.00000000 0.00000000 0.00000000 0.00000000 223.1007286 0.38324617 0.00000000 0.00000000 0.00000000 0.00000000 76.8420140 0.29550637 0.00000000 0.00000000 0.00000000 0.00000000 148.7112202 0.00000000 -0.11014443 0.00000000 0.00000000 0.00000000 17.4591550 0.00000000 0.64521427 0.00000000 0.00000000 0.00000000 7.1625281 0.00000000 0.44797838 0.00000000 0.00000000 0.00000000 12.5561371 0.00000000 0.00000000 -0.22645403 0.00000000 0.00000000 2.0735740 0.00000000 0.00000000 0.72320959 0.00000000 0.00000000 0.8538264 0.00000000 0.00000000 0.44868026 0.00000000 0.00000000 0.1053677 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0381341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 916.7360866 0.00934396 0.00000000 216.0613991 0.06973737 0.00000000 68.3839148 0.27073495 0.00000000 24.5938440 0.53078302 0.00000000 9.1392960 0.34410229 0.00000000 4.7193372 0.00000000 0.34076082 1.8161849 0.00000000 0.56580170 0.6784075 0.00000000 0.23616717 $ D-TYPE FUNCTIONS 5 2 0 47.0938321 0.02898232 0.00000000 13.1464640 0.15494996 0.00000000 4.4170549 0.37633115 0.00000000 1.4771565 0.47365096 0.00000000 0.4373592 0.00000000 0.31247838 a 29 $ COPPER (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 76381.3480560 0.00143361 0.00000000 0.00000000 0.00000000 0.00000000 11468.7774990 0.01098675 0.00000000 0.00000000 0.00000000 0.00000000 2609.4246495 0.05451365 0.00000000 0.00000000 0.00000000 0.00000000 736.7503310 0.18990128 0.00000000 0.00000000 0.00000000 0.00000000 239.8241996 0.38581959 0.00000000 0.00000000 0.00000000 0.00000000 82.6568293 0.29790607 0.00000000 0.00000000 0.00000000 0.00000000 160.1354420 0.00000000 -0.11146779 0.00000000 0.00000000 0.00000000 18.8341777 0.00000000 0.65349301 0.00000000 0.00000000 0.00000000 7.7176596 0.00000000 0.44770534 0.00000000 0.00000000 0.00000000 13.7108467 0.00000000 0.00000000 -0.22870911 0.00000000 0.00000000 2.2349896 0.00000000 0.00000000 0.73464423 0.00000000 0.00000000 0.8781836 0.00000000 0.00000000 0.43273071 0.00000000 0.00000000 0.0871875 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0329691 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 991.2407578 0.00938785 0.00000000 233.6937612 0.07020828 0.00000000 74.0209309 0.27323522 0.00000000 26.6649674 0.53580793 0.00000000 9.9192087 0.34575795 0.00000000 5.1519554 0.00000000 0.34229108 1.9638206 0.00000000 0.56456592 0.7156010 0.00000000 0.24078584 $ D-TYPE FUNCTIONS 5 2 0 47.3350496 0.03237555 0.00000000 13.1616661 0.16810219 0.00000000 4.3693777 0.38477708 0.00000000 1.4132925 0.46147880 0.00000000 0.3887800 0.00000000 0.32388873 a 30 $ ZINC (13s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 82000.7116290 0.00142108 0.00000000 0.00000000 0.00000000 0.00000000 12312.4717770 0.01089150 0.00000000 0.00000000 0.00000000 0.00000000 2801.3944193 0.05405719 0.00000000 0.00000000 0.00000000 0.00000000 790.9942430 0.18847464 0.00000000 0.00000000 0.00000000 0.00000000 257.5655108 0.38346549 0.00000000 0.00000000 0.00000000 0.00000000 88.8149334 0.29723794 0.00000000 0.00000000 0.00000000 0.00000000 171.8635372 0.00000000 -0.11051850 0.00000000 0.00000000 0.00000000 20.3025348 0.00000000 0.64607717 0.00000000 0.00000000 0.00000000 8.3464123 0.00000000 0.44220117 0.00000000 0.00000000 0.00000000 14.8475369 0.00000000 0.00000000 -0.22705309 0.00000000 0.00000000 2.4495030 0.00000000 0.00000000 0.72433218 0.00000000 0.00000000 0.9984582 0.00000000 0.00000000 0.44836496 0.00000000 0.00000000 0.1189131 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0422974 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 1071.5185372 0.00927678 0.00000000 252.6971215 0.06954115 0.00000000 80.1008291 0.27156773 0.00000000 28.9033932 0.53401356 0.00000000 10.7688999 0.34501323 0.00000000 5.6446213 0.00000000 0.34129600 2.1678291 0.00000000 0.56390522 0.8054090 0.00000000 0.23676110 $ D-TYPE FUNCTIONS 5 2 0 56.0889392 0.02958887 0.00000000 15.7519089 0.15872571 0.00000000 5.3115812 0.37976229 0.00000000 1.7737905 0.46898959 0.00000000 0.5197558 0.00000000 0.30907149 a 33 $ ARSENIC (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 100146.5255400 0.00142583 0.00000000 0.00000000 0.00000000 0.00000000 15036.8617110 0.01093018 0.00000000 0.00000000 0.00000000 0.00000000 3421.2902833 0.05429417 0.00000000 0.00000000 0.00000000 0.00000000 966.1696572 0.18976078 0.00000000 0.00000000 0.00000000 0.00000000 314.8739403 0.38775195 0.00000000 0.00000000 0.00000000 0.00000000 108.7082379 0.30402812 0.00000000 0.00000000 0.00000000 0.00000000 209.5423895 0.00000000 -0.11162094 0.00000000 0.00000000 0.00000000 25.0382211 0.00000000 0.64697608 0.00000000 0.00000000 0.00000000 10.3909643 0.00000000 0.44223609 0.00000000 0.00000000 0.00000000 18.5550901 0.00000000 0.00000000 -0.22994191 0.00000000 0.00000000 3.1281217 0.00000000 0.00000000 0.73319108 0.00000000 0.00000000 1.3884885 0.00000000 0.00000000 0.45533654 0.00000000 0.00000000 0.2471436 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0914294 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1355.6443507 0.00891825 0.00000000 0.00000000 0.00000000 319.9992927 0.06745475 0.00000000 0.00000000 0.00000000 101.6773409 0.26759772 0.00000000 0.00000000 0.00000000 36.8863238 0.53776845 0.00000000 0.00000000 0.00000000 13.8611159 0.35992570 0.00000000 0.00000000 0.00000000 7.4260667 0.00000000 0.34036850 0.00000000 0.00000000 3.0316247 0.00000000 0.57030149 0.00000000 0.00000000 1.2783078 0.00000000 0.26606170 0.00000000 0.00000000 0.3756850 0.00000000 0.00000000 1.00000000 0.00000000 0.1139481 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 84.4455145 0.02451840 0.00000000 24.1904161 0.14107455 0.00000000 8.4045015 0.36875229 0.00000000 2.9808971 0.48409561 0.00000000 0.9790924 0.00000000 0.28250269 a 34 $ SELENIUM (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 106612.2002700 0.00142749 0.00000000 0.00000000 0.00000000 0.00000000 16007.6047010 0.01094353 0.00000000 0.00000000 0.00000000 0.00000000 3642.1699707 0.05437417 0.00000000 0.00000000 0.00000000 0.00000000 1028.5912993 0.19018093 0.00000000 0.00000000 0.00000000 0.00000000 335.3029889 0.38913022 0.00000000 0.00000000 0.00000000 0.00000000 115.8012915 0.30620207 0.00000000 0.00000000 0.00000000 0.00000000 222.9332502 0.00000000 -0.11198808 0.00000000 0.00000000 0.00000000 26.7262579 0.00000000 0.64752124 0.00000000 0.00000000 0.00000000 11.1245019 0.00000000 0.44241977 0.00000000 0.00000000 0.00000000 19.8885201 0.00000000 0.00000000 -0.22857228 0.00000000 0.00000000 3.3668474 0.00000000 0.00000000 0.73591360 0.00000000 0.00000000 1.5249278 0.00000000 0.00000000 0.44330200 0.00000000 0.00000000 0.2963004 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1100929 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1455.9068120 0.00882036 0.00000000 0.00000000 0.00000000 343.7510183 0.06687585 0.00000000 0.00000000 0.00000000 109.2955496 0.26640578 0.00000000 0.00000000 0.00000000 39.7077110 0.53834928 0.00000000 0.00000000 0.00000000 14.9501852 0.36303282 0.00000000 0.00000000 0.00000000 8.0208962 0.00000000 0.34153807 0.00000000 0.00000000 3.2934650 0.00000000 0.57257907 0.00000000 0.00000000 1.4058602 0.00000000 0.25549813 0.00000000 0.00000000 0.4507612 0.00000000 0.00000000 1.00000000 0.00000000 0.1335341 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 94.4940240 0.02349010 0.00000000 27.1881853 0.13747736 0.00000000 9.5091567 0.36649929 0.00000000 3.4170517 0.48750990 0.00000000 1.1479590 0.00000000 0.27657943 a 35 $ BROMINE (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 113286.3877600 0.00142830 0.00000000 0.00000000 0.00000000 0.00000000 17009.6263030 0.01095042 0.00000000 0.00000000 0.00000000 0.00000000 3870.1842567 0.05442101 0.00000000 0.00000000 0.00000000 0.00000000 1093.0357227 0.19047908 0.00000000 0.00000000 0.00000000 0.00000000 356.3972180 0.39024643 0.00000000 0.00000000 0.00000000 0.00000000 123.1253964 0.30814433 0.00000000 0.00000000 0.00000000 0.00000000 236.7408401 0.00000000 -0.11228066 0.00000000 0.00000000 0.00000000 28.4686611 0.00000000 0.64775962 0.00000000 0.00000000 0.00000000 11.8834437 0.00000000 0.44235576 0.00000000 0.00000000 0.00000000 21.2696333 0.00000000 0.00000000 -0.22642576 0.00000000 0.00000000 3.6129227 0.00000000 0.00000000 0.73823712 0.00000000 0.00000000 1.6626649 0.00000000 0.00000000 0.42683869 0.00000000 0.00000000 0.3482379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1301903 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1560.2801881 0.00871667 0.00000000 0.00000000 0.00000000 368.4785920 0.06624364 0.00000000 0.00000000 0.00000000 117.2297885 0.26495610 0.00000000 0.00000000 0.00000000 42.6489092 0.53839161 0.00000000 0.00000000 0.00000000 16.0872251 0.36579388 0.00000000 0.00000000 0.00000000 8.6352810 0.00000000 0.34248787 0.00000000 0.00000000 3.5613666 0.00000000 0.57500678 0.00000000 0.00000000 1.5292627 0.00000000 0.24330394 0.00000000 0.00000000 0.5306429 0.00000000 0.00000000 1.00000000 0.00000000 0.1570276 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 104.8551864 0.02265015 0.00000000 30.2811437 0.13455483 0.00000000 10.6513943 0.36474455 0.00000000 3.8699456 0.49044587 0.00000000 1.3240877 0.00000000 0.27137289 a 36 $ KRYPTON (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 120165.6487500 0.00142942 0.00000000 0.00000000 0.00000000 0.00000000 18042.5001690 0.01095960 0.00000000 0.00000000 0.00000000 0.00000000 4105.1800388 0.05447965 0.00000000 0.00000000 0.00000000 0.00000000 1159.4447248 0.19081239 0.00000000 0.00000000 0.00000000 0.00000000 378.1381035 0.39140446 0.00000000 0.00000000 0.00000000 0.00000000 130.6761005 0.31007347 0.00000000 0.00000000 0.00000000 0.00000000 250.9637335 0.00000000 -0.11258604 0.00000000 0.00000000 0.00000000 30.2659304 0.00000000 0.64816323 0.00000000 0.00000000 0.00000000 12.6681108 0.00000000 0.44240239 0.00000000 0.00000000 0.00000000 22.6979401 0.00000000 0.00000000 -0.22391965 0.00000000 0.00000000 3.8673017 0.00000000 0.00000000 0.74060953 0.00000000 0.00000000 1.8013707 0.00000000 0.00000000 0.40803658 0.00000000 0.00000000 0.4030864 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1517053 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1668.5736623 0.00862150 0.00000000 0.00000000 0.00000000 394.1386280 0.06566551 0.00000000 0.00000000 0.00000000 125.4664485 0.26366577 0.00000000 0.00000000 0.00000000 45.7049927 0.53867659 0.00000000 0.00000000 0.00000000 17.2701332 0.36865168 0.00000000 0.00000000 0.00000000 9.2699488 0.00000000 0.34346189 0.00000000 0.00000000 3.8364618 0.00000000 0.57784776 0.00000000 0.00000000 1.6467163 0.00000000 0.23075615 0.00000000 0.00000000 0.6147969 0.00000000 0.00000000 1.00000000 0.00000000 0.1831947 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 115.5586860 0.02194549 0.00000000 33.4779859 0.13211213 0.00000000 11.8344502 0.36333307 0.00000000 4.3408255 0.49300484 0.00000000 1.5079273 0.00000000 0.26676859 ergo-3.8/basis/Huz-IVsu40000644000175000017500000007650313427502153012020 00000000000000$Basis = Huz-IVsu4 $Elements supported $H C N O F P S $ $ REFERENCE $ a 1 $ HYDROGEN (10s,3p,1d) -> [10s,3p,1d] $ S-TYPE FUNCTIONS 10 10 0 133458.340000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.0 0.0 0.000000000 20062.807000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.0 0.0 0.0 0.000000000 3016.043900 0.0 0.0 1.0 0.0 0.0 0.000000000 0.0 0.0 0.0 0.000000000 453.402200 0.0 0.0 0.0 1.0 0.0 0.000000000 0.0 0.0 0.0 0.000000000 68.160000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.0 0.0 0.0 0.000000000 10.246500 0.0 0.0 0.0 0.0 0.0 1.000000000 0.0 0.0 0.0 0.000000000 2.346480 0.0 0.0 0.0 0.0 0.0 0.000000000 1.0 0.0 0.0 0.000000000 0.673320 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 1.0 0.0 0.000000000 0.224660 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.0 1.0 0.000000000 0.082217 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.0 0.0 1.000000000 $ P-TYPE FUNCTIONS 3 3 0 1.60 1.0 0.0 0.000000000 0.40 0.0 1.0 0.000000000 0.10 0.0 0.0 1.000000000 $ D-TYPE FUNCTIONS 1 1 0 0.65 1.000000000 a 6 $ CARBON (15s,7p,3d,1f) -> [15s,7p,3d,1f] $ S-TYPE FUNCTIONS 15 15 0 33893167.00000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 5024622.100000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 744894.2900000 0.0 0.0 1.0 0.0 0.0 0.000000000 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 110429.7000000 0.0 0.0 0.0 1.0 0.0 0.000000000 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 16371.07400000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 2426.99250000 0.0 0.0 0.0 0.0 0.0 1.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 544.54418000 0.0 0.0 0.0 0.0 0.0 0.000000000 1.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 150.80487000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 47.70814300 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 16.45724100 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 1.0 0.0 0.0 0.000000000 0.0 0.000000000 6.08455780 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 1.0 0.0 0.000000000 0.00000000 0.000000000 2.38246310 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.00000000 0.000000000 0.66198660 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 1.000000000 0.00000000 0.000000000 0.24698997 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 1.00000000 0.000000000 0.09498730 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 1.000000000 $ P-TYPE FUNCTIONS 7 7 0 40.79042300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.50346330 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.94083570 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.07511150 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.42670240 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.17481926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07113054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.2 1.0 0.0 0.000000000 0.8 0.0 1.0 0.000000000 0.2 0.0 0.0 1.000000000 $ F-TYPE FUNCTIONS 1 1 0 1.0 1.000000000 a 7 $ NITROGEN (15s,7p,3d,1f) -> [15s,7p,3d,1f] $ S-TYPE FUNCTIONS 15 15 0 47209247.00000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 7034642.900000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 1048231.100000 0.0 0.0 1.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 156196.7700000 0.0 0.0 0.0 1.0 0.0 0.000000000 0.0 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 23274.85700000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 3468.18300000 0.0 0.0 0.0 0.0 0.0 1.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 777.98843000 0.0 0.0 0.0 0.0 0.0 0.000000000 1.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 215.71976000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 68.07803100 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.0 0.000000000 23.42439700 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 1.0 0.0 0.0 0.000000000 0.0 0.000000000 8.66937660 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 1.0 0.0 0.000000000 0.0 0.000000000 3.42175330 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.0 0.000000000 0.93125652 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 1.000000000 0.0 0.000000000 0.34656886 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 1.0 0.000000000 0.13311530 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.0 1.000000000 $ P-TYPE FUNCTIONS 7 7 0 60.31724000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.10081100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.38771790 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.60827170 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.63885442 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.26035829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10396545 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.20000000 1.00000000 0.00000000 0.00000000 0.80000000 0.00000000 1.00000000 0.00000000 0.20000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (15s,7p,3d,1f) -> [15s,7p,3d,1f] $ S-TYPE FUNCTIONS 15 15 0 61986673.00000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 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0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 1.000000000 $ P-TYPE FUNCTIONS 8 8 0 447.03882000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.29827000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.76738800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.58337900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.69885490 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.75275990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.42209549 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12532092 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 9.60000000 1.00000000 0.00000000 0.00000000 0.00000000 2.40 0.00000000 1.00000000 0.00000000 0.00000000 0.60 0.00000000 0.00000000 1.00000000 0.00000000 0.15 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.50000000 1.0 0.00000000 0.5 0.00000000 1.00000000 a 16 $ SULFUR (16s,8p,4d,2f) -> [16s,8p,4d,2f] $ S-TYPE FUNCTIONS 16 16 0 197259100.0000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 29158748.00000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 4310230.500000 0.0 0.0 1.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 637135.9700000 0.0 0.0 0.0 1.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 94181.10000000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 13921.80000000 0.0 0.0 0.0 0.0 0.0 1.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 3168.04000000 0.0 0.0 0.0 0.0 0.0 0.000000000 1.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 901.84300000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 1.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 296.95400000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 1.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 108.66900000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 1.0 0.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 43.15790000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 1.0 0.0 0.000000000 0.00000000 0.000000000 0.000000000 18.11680000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 1.0 0.000000000 0.00000000 0.000000000 0.000000000 5.57096000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 1.000000000 0.00000000 0.000000000 0.000000000 2.14287000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 1.00000000 0.000000000 0.000000000 0.43438900 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 1.000000000 0.000000000 0.15709300 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.0 0.0 0.0 0.0 0.0 0.000000000 0.00000000 0.000000000 1.000000000 $ P-TYPE FUNCTIONS 8 8 0 532.03127000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 126.63701000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.75234800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.14024300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.26069100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.00635500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.51597093 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14946546 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 9.60000000 1.00000000 0.00000000 0.00000000 0.00000000 2.40 0.00000000 1.00000000 0.00000000 0.00000000 0.60 0.00000000 0.00000000 1.00000000 0.00000000 0.15 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.50000000 1.0 0.000000000 0.5 0.00000000 1.000000000 ergo-3.8/basis/6-311+Gs0000644000175000017500000003614413427502153011313 00000000000000$Basis = 6-311+G* $Elements supported $H He Li Be B C N O F Ne $ $ REFERENCE $ Elements References $ -------- ---------- $H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, $ J. Chem. Phys. 72, 650 (1980) $Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). $K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, $ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). $I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. $ 103, 1878 (1995) $ $ Polarization functions $Elements References $-------- ---------- $Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, $ J. Chem. Phys. 72, 650 (1980). $K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C. $ Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995) $ $ Diffuse functions $Elements Reference $-------- ---------- $ H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer, $ J. Comp. Chem. 4, 294 (1983). $ a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (1p) $ HYDROGEN (Diffuse s) $ S-TYPE FUNCTIONS 5 3 0 33.8650000 0.02549380 0.00000000 0.00000000 5.0947900 0.19037300 0.00000000 0.00000000 1.1587900 0.85216100 0.00000000 0.00000000 0.3258400 0.00000000 1.00000000 0.00000000 0.1027410 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 5 3 0 98.1243000 0.02874520 0.00000000 0.00000000 14.7689000 0.20806100 0.00000000 0.00000000 3.3188300 0.83763500 0.00000000 0.00000000 0.8740470 0.00000000 1.00000000 0.00000000 0.2445640 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 3 $ LITHIUM (11s,5p) -> [4s,3p] $ LITHIUM (1d) $ LITHIUM (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 900.4600000 0.00228704 0.00000000 0.00000000 0.00000000 0.00000000 134.4330000 0.01763500 0.00000000 0.00000000 0.00000000 0.00000000 30.4365000 0.08734340 0.00000000 0.00000000 0.00000000 0.00000000 8.6263900 0.28097700 0.00000000 0.00000000 0.00000000 0.00000000 2.4833200 0.65874100 0.00000000 0.00000000 0.00000000 0.00000000 0.3031790 0.11871200 0.00000000 0.00000000 0.00000000 0.00000000 4.8689000 0.00000000 0.09332930 0.00000000 0.00000000 0.00000000 0.8569240 0.00000000 0.94304500 0.00000000 0.00000000 0.00000000 0.2432270 0.00000000 -0.00279827 0.00000000 0.00000000 0.00000000 0.0635070 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0243683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 4.8689000 0.03276610 0.00000000 0.00000000 0.00000000 0.8569240 0.15979200 0.00000000 0.00000000 0.00000000 0.2432270 0.88566700 0.00000000 0.00000000 0.00000000 0.0635070 0.00000000 1.00000000 0.00000000 0.00000000 0.0243683 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 a 4 $ BERYLLIUM (11s,5p) -> [4s,3p] $ BERYLLIUM (1d) $ BERYLLIUM (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 1682.8000000 0.00228574 0.00000000 0.00000000 0.00000000 0.00000000 251.7150000 0.01759380 0.00000000 0.00000000 0.00000000 0.00000000 57.4116000 0.08633150 0.00000000 0.00000000 0.00000000 0.00000000 16.5171000 0.28183500 0.00000000 0.00000000 0.00000000 0.00000000 4.8536400 0.64059400 0.00000000 0.00000000 0.00000000 0.00000000 0.6268630 0.14446700 0.00000000 0.00000000 0.00000000 0.00000000 8.3093800 0.00000000 0.10862100 0.00000000 0.00000000 0.00000000 1.7407500 0.00000000 0.92730100 0.00000000 0.00000000 0.00000000 0.4858160 0.00000000 -0.00297169 0.00000000 0.00000000 0.00000000 0.1636130 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0567285 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 8.3093800 0.03613440 0.00000000 0.00000000 0.00000000 1.7407500 0.21695800 0.00000000 0.00000000 0.00000000 0.4858160 0.84183900 0.00000000 0.00000000 0.00000000 0.1636130 0.00000000 1.00000000 0.00000000 0.00000000 0.0567285 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2550000 1.00000000 a 5 $ BORON (11s,5p) -> [4s,3p] $ BORON (1d) $ BORON (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 2858.8900000 0.00215375 0.00000000 0.00000000 0.00000000 0.00000000 428.1400000 0.01658230 0.00000000 0.00000000 0.00000000 0.00000000 97.5282000 0.08218700 0.00000000 0.00000000 0.00000000 0.00000000 27.9693000 0.27661800 0.00000000 0.00000000 0.00000000 0.00000000 8.2157700 0.62931600 0.00000000 0.00000000 0.00000000 0.00000000 1.1127800 0.17377000 0.00000000 0.00000000 0.00000000 0.00000000 13.2415000 0.00000000 0.11744300 0.00000000 0.00000000 0.00000000 3.0016600 0.00000000 0.91800200 0.00000000 0.00000000 0.00000000 0.9128560 0.00000000 -0.00265105 0.00000000 0.00000000 0.00000000 0.3154540 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0988563 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 13.2415000 0.04181000 0.00000000 0.00000000 0.00000000 3.0016600 0.23657500 0.00000000 0.00000000 0.00000000 0.9128560 0.81621400 0.00000000 0.00000000 0.00000000 0.3154540 0.00000000 1.00000000 0.00000000 0.00000000 0.0988563 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4010000 1.00000000 a 6 $ CARBON (11s,5p) -> [4s,3p] $ CARBON (1d) $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 4563.2400000 0.00196665 0.00000000 0.00000000 0.00000000 0.00000000 682.0240000 0.01523060 0.00000000 0.00000000 0.00000000 0.00000000 154.9730000 0.07612690 0.00000000 0.00000000 0.00000000 0.00000000 44.4553000 0.26080100 0.00000000 0.00000000 0.00000000 0.00000000 13.0290000 0.61646200 0.00000000 0.00000000 0.00000000 0.00000000 1.8277300 0.22100600 0.00000000 0.00000000 0.00000000 0.00000000 20.9642000 0.00000000 0.11466000 0.00000000 0.00000000 0.00000000 4.8033100 0.00000000 0.91999900 0.00000000 0.00000000 0.00000000 1.4593300 0.00000000 -0.00303068 0.00000000 0.00000000 0.00000000 0.4834560 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1455850 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 20.9642000 0.04024870 0.00000000 0.00000000 0.00000000 4.8033100 0.23759400 0.00000000 0.00000000 0.00000000 1.4593300 0.81585400 0.00000000 0.00000000 0.00000000 0.4834560 0.00000000 1.00000000 0.00000000 0.00000000 0.1455850 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6260000 1.00000000 a 7 $ NITROGEN (11s,5p) -> [4s,3p] $ NITROGEN (1d) $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 6293.4800000 0.00196979 0.00000000 0.00000000 0.00000000 0.00000000 949.0440000 0.01496130 0.00000000 0.00000000 0.00000000 0.00000000 218.7760000 0.07350060 0.00000000 0.00000000 0.00000000 0.00000000 63.6916000 0.24893700 0.00000000 0.00000000 0.00000000 0.00000000 18.8282000 0.60246000 0.00000000 0.00000000 0.00000000 0.00000000 2.7202300 0.25620200 0.00000000 0.00000000 0.00000000 0.00000000 30.6331000 0.00000000 0.11190600 0.00000000 0.00000000 0.00000000 7.0261400 0.00000000 0.92166600 0.00000000 0.00000000 0.00000000 2.1120500 0.00000000 -0.00256919 0.00000000 0.00000000 0.00000000 0.6840090 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2008780 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 30.6331000 0.03831190 0.00000000 0.00000000 0.00000000 7.0261400 0.23740300 0.00000000 0.00000000 0.00000000 2.1120500 0.81759200 0.00000000 0.00000000 0.00000000 0.6840090 0.00000000 1.00000000 0.00000000 0.00000000 0.2008780 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.9130000 1.00000000 a 8 $ OXYGEN (11s,5p) -> [4s,3p] $ OXYGEN (1d) $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 8588.5000000 0.00189515 0.00000000 0.00000000 0.00000000 0.00000000 1297.2300000 0.01438590 0.00000000 0.00000000 0.00000000 0.00000000 299.2960000 0.07073200 0.00000000 0.00000000 0.00000000 0.00000000 87.3771000 0.24000100 0.00000000 0.00000000 0.00000000 0.00000000 25.6789000 0.59479700 0.00000000 0.00000000 0.00000000 0.00000000 3.7400400 0.28080200 0.00000000 0.00000000 0.00000000 0.00000000 42.1175000 0.00000000 0.11388900 0.00000000 0.00000000 0.00000000 9.6283700 0.00000000 0.92081100 0.00000000 0.00000000 0.00000000 2.8533200 0.00000000 -0.00327447 0.00000000 0.00000000 0.00000000 0.9056610 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2556110 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 42.1175000 0.03651140 0.00000000 0.00000000 0.00000000 9.6283700 0.23715300 0.00000000 0.00000000 0.00000000 2.8533200 0.81970200 0.00000000 0.00000000 0.00000000 0.9056610 0.00000000 1.00000000 0.00000000 0.00000000 0.2556110 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.2920000 1.00000000 a 9 $ FLUORINE (11s,5p) -> [4s,3p] $ FLUORINE (1d) $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 11427.1000000 0.00180093 0.00000000 0.00000000 0.00000000 0.00000000 1722.3500000 0.01374190 0.00000000 0.00000000 0.00000000 0.00000000 395.7460000 0.06813340 0.00000000 0.00000000 0.00000000 0.00000000 115.1390000 0.23332500 0.00000000 0.00000000 0.00000000 0.00000000 33.6026000 0.58908600 0.00000000 0.00000000 0.00000000 0.00000000 4.9190100 0.29950500 0.00000000 0.00000000 0.00000000 0.00000000 55.4441000 0.00000000 0.11453600 0.00000000 0.00000000 0.00000000 12.6323000 0.00000000 0.92051200 0.00000000 0.00000000 0.00000000 3.7175600 0.00000000 -0.00337804 0.00000000 0.00000000 0.00000000 1.1654500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3218920 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 55.4441000 0.03546090 0.00000000 0.00000000 0.00000000 12.6323000 0.23745100 0.00000000 0.00000000 0.00000000 3.7175600 0.82045800 0.00000000 0.00000000 0.00000000 1.1654500 0.00000000 1.00000000 0.00000000 0.00000000 0.3218920 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.7500000 1.00000000 a 10 $ NEON (11s,5p) -> [4s,3p] $ NEON (1d) $ S-TYPE FUNCTIONS 11 4 0 13995.7000000 0.00183276 0.00000000 0.00000000 0.00000000 2117.1000000 0.01388270 0.00000000 0.00000000 0.00000000 490.4250000 0.06806870 0.00000000 0.00000000 0.00000000 143.8330000 0.23132800 0.00000000 0.00000000 0.00000000 41.9265000 0.58589000 0.00000000 0.00000000 0.00000000 6.1568400 0.30588300 0.00000000 0.00000000 0.00000000 69.1211000 0.00000000 0.01191490 0.00000000 0.00000000 15.8350000 0.00000000 0.91737500 0.00000000 0.00000000 4.6732600 0.00000000 -0.00405839 0.00000000 0.00000000 1.4575600 0.00000000 0.00000000 1.00000000 0.00000000 0.3970570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 69.1211000 0.03565740 0.00000000 0.00000000 15.8350000 0.23947700 0.00000000 0.00000000 4.6732600 0.81846100 0.00000000 0.00000000 1.4575600 0.00000000 1.00000000 0.00000000 0.3970570 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.3040000 1.00000000 ergo-3.8/basis/aug-cc-pV(5+d)Z0000644000175000017500000007606413427502153012605 00000000000000$ Basis = aug-cc-pV(5+d)Z $ $ Supported Elements $ Al Si P S Cl Ar $ $ REFERENCES $ Elements References $ -------- ---------- $ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 2944 (2001). $ $ Polarization and/or diffuse functions $ Elements References $ -------- --------- $ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 9244 (2001) $ ************************************************************************ a 13 $ ALUMINUM (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ ALUMINUM (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 21 8 0 3269000.000 0.00000214 -0.00000056 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 489400.00000 0.00001663 -0.00000432 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111400.00000 0.00008752 -0.00002274 0.00000525 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31560.00000 0.00036899 -0.00009601 0.00002214 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10320.00000 0.00133903 -0.00034838 0.00008055 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3731.00000000 0.00435636 -0.00113836 0.00026251 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1456.00000000 0.01289550 -0.00338744 0.00078422 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 604.10000000 0.03482010 -0.00931505 0.00215039 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 263.50000000 0.08435300 -0.02330230 0.00541974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.80000000 0.17590700 -0.05234860 0.01216860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.32000000 0.29209100 -0.09994990 0.02368230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.19000000 0.32822000 -0.15056000 0.03609370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.26000000 0.18692700 -0.11912100 0.03032840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.05200000 0.03104300 0.10809100 -0.03090340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.98100000 -0.00050892 0.41112900 -0.11912600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.47600000 0.00148836 0.45721400 -0.21114500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.73340000 -0.00027824 0.17593800 -0.15794400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24470000 0.00011875 0.00770610 0.33903800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.10880000 -0.00006615 -0.00166168 0.61309700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.04672000 0.00001760 0.00044535 0.23516800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01770000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 1461.00000000 0.00020861 -0.00003719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 346.20000000 0.00181005 -0.00032856 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 112.20000000 0.00973433 -0.00174264 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42.51000000 0.03782660 -0.00694828 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.72000000 0.11089800 -0.02028070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.85200000 0.23429500 -0.04486570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.57100000 0.34524500 -0.06432780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.63700000 0.33143000 -0.07526660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.73820000 0.14706400 0.00061601 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25770000 0.01214110 0.28781900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.09773000 -0.00087164 0.54303000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03690000 0.00043796 0.30186500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01150000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 2.63900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.38000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.18000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07280000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02540000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.13000000 1.00000000 0.00000000 0.00000000 0.00000000 0.25800000 0.00000000 1.00000000 0.00000000 0.00000000 0.51300000 0.00000000 0.00000000 1.00000000 0.00000000 0.05090000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.25200000 1.00000000 0.00000000 0.00000000 0.54300000 0.00000000 1.00000000 0.00000000 0.10690000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.44600000 1.00000000 0.00000000 0.22700000 0.00000000 1.00000000 a 14 $ SILICON (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ SILICON (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 21 8 0 3948000.000 0.00000204 -0.00000054 0.00000014 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 591100.00000 0.00001584 -0.00000422 0.00000108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 134500.00000 0.00008336 -0.00002218 0.00000569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38120.00000 0.00035136 -0.00009360 0.00002395 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12460.00000 0.00127660 -0.00034012 0.00008724 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4504.00000000 0.00415191 -0.00111061 0.00028416 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1758.00000000 0.01230300 -0.00330878 0.00084984 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 729.10000000 0.03331020 -0.00911602 0.00233527 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 318.00000000 0.08098450 -0.02287900 0.00590466 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.60000000 0.17029000 -0.05171190 0.01334610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.97000000 0.28687900 -0.09990910 0.02628890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.82000000 0.33034000 -0.15274700 0.04074260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.03000000 0.19660200 -0.12750800 0.03614760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.39600000 0.03545350 0.09469630 -0.03039230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.66100000 -0.00053520 0.41403600 -0.13596100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.82300000 0.00161465 0.46793400 -0.25014400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.91470000 -0.00037274 0.17392700 -0.15805000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33930000 0.00014623 0.00843895 0.36965500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.15000000 -0.00007894 -0.00099807 0.61771800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06438000 0.00001928 0.00036210 0.22251400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 1780.00000000 0.00020121 -0.00004272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 421.80000000 0.00174937 -0.00037704 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.70000000 0.00948141 -0.00202240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.81000000 0.03723130 -0.00812833 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.60000000 0.11076300 -0.02422720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.56300000 0.23793300 -0.05438250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.35000000 0.35369100 -0.07990510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00600000 0.32883900 -0.08889580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92050000 0.13237300 0.01839970 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35000000 0.01033000 0.33509600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.13810000 -0.00015030 0.53228800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05338000 0.00026581 0.25437400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01920000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 3.73800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.89300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.25800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.16900000 1.00000000 0.00000000 0.00000000 0.00000000 0.34100000 0.00000000 1.00000000 0.00000000 0.00000000 0.68800000 0.00000000 0.00000000 1.00000000 0.00000000 0.07350000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.32000000 1.00000000 0.00000000 0.00000000 0.70500000 0.00000000 1.00000000 0.00000000 0.15100000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.58300000 1.00000000 0.00000000 0.32300000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ PHOSPHORUS (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 21 8 0 4666000.000 0.00000197 -0.00000053 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 698600.00000 0.00001530 -0.00000415 0.00000114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 159000.00000 0.00008048 -0.00002185 0.00000601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45040.00000 0.00033974 -0.00009233 0.00002534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14720.00000 0.00123291 -0.00033511 0.00009216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5323.00000000 0.00401345 -0.00109508 0.00030056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2076.00000000 0.01191240 -0.00326798 0.00089988 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 861.10000000 0.03225110 -0.00899951 0.00247354 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 375.70000000 0.07866430 -0.02265280 0.00626812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 170.80000000 0.16645800 -0.05146500 0.01425980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 80.29000000 0.28303900 -0.10018600 0.02827690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.77000000 0.33194200 -0.15507500 0.04451240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.93000000 0.20335200 -0.13381800 0.04072170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.79600000 0.03831830 0.08783610 -0.03019080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.35800000 -0.00038472 0.42258100 -0.15289400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.17400000 0.00158744 0.47489900 -0.28241100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.09500000 -0.00041338 0.16500200 -0.14852200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.44000000 0.00015284 0.00846862 0.39356300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.19450000 -0.00008270 -0.00029176 0.61732700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08376000 0.00001841 0.00028534 0.21461200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 2010.00000000 0.00021592 -0.00005114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 476.30000000 0.00187536 -0.00044836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.40000000 0.01017420 -0.00242340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.51000000 0.03998560 -0.00969826 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.40000000 0.11856300 -0.02909650 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.80000000 0.25181600 -0.06417260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.91300000 0.36656500 -0.09450710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.26900000 0.31617700 -0.09347000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.04300000 0.10470000 0.05206110 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.43130000 0.00609862 0.37462400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.17670000 0.00050208 0.50909700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07009000 -0.00002956 0.21511600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02530000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 5.10300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.35400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05370000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.21900000 1.00000000 0.00000000 0.00000000 0.00000000 0.45000000 0.00000000 1.00000000 0.00000000 0.00000000 0.92300000 0.00000000 0.00000000 1.00000000 0.00000000 0.09500000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.41200000 1.00000000 0.00000000 0.00000000 0.90300000 0.00000000 1.00000000 0.00000000 0.18400000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.74500000 1.00000000 0.00000000 0.37200000 0.00000000 1.00000000 a 16 $ SULFUR (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ SULFUR (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 21 8 0 5481000.000 0.00000189 -0.00000052 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 820600.00000 0.00001472 -0.00000407 0.00000118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 186700.00000 0.00007751 -0.00002141 0.00000622 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52880.00000 0.00032722 -0.00009045 0.00002624 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17250.00000 0.00119365 -0.00033008 0.00009590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6226.00000000 0.00388393 -0.00107782 0.00031268 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2429.00000000 0.01153360 -0.00321874 0.00093632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1007.00000000 0.03127480 -0.00887217 0.00257790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 439.50000000 0.07643870 -0.02237710 0.00654121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 199.80000000 0.16270000 -0.05105770 0.01496300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 93.92000000 0.27932800 -0.10022500 0.02989400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45.34000000 0.33314500 -0.15679500 0.04769460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.15000000 0.20983600 -0.13974800 0.04495560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.34000000 0.04159740 0.08100590 -0.02930090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.11900000 -0.00045055 0.43088300 -0.16891600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.55300000 0.00168855 0.48168800 -0.31101400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28200000 -0.00051724 0.15686200 -0.13649100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.54500000 0.00018877 0.00788814 0.42319500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.24110000 -0.00009977 0.00039353 0.61388800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10350000 0.00002090 0.00022376 0.20047300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 2200.00000000 0.00023905 -0.00006086 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 521.40000000 0.00207686 -0.00053042 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169.00000000 0.01123630 -0.00287915 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.05000000 0.04406900 -0.01143970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.72000000 0.12916800 -0.03427640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.83000000 0.26908300 -0.07358110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.37800000 0.37861100 -0.10778200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.48200000 0.29677900 -0.08797690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.11600000 0.07796760 0.10826100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.48480000 0.00205193 0.40708200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.20060000 0.00143602 0.46899400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07951000 -0.00005960 0.18487700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 6.51000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.59000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.88600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.17700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06640000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.25500000 1.00000000 0.00000000 0.00000000 0.00000000 0.52900000 0.00000000 1.00000000 0.00000000 0.00000000 1.09600000 0.00000000 0.00000000 1.00000000 0.00000000 0.11880000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.46300000 1.00000000 0.00000000 0.00000000 1.07100000 0.00000000 1.00000000 0.00000000 0.22000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.87200000 1.00000000 0.00000000 0.47200000 0.00000000 1.00000000 a 17 $ CHLORINE (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ CHLORINE (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 21 8 0 6410000.000 0.00000181 -0.00000051 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 959600.00000 0.00001411 -0.00000396 0.00000120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 218300.00000 0.00007424 -0.00002081 0.00000630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61810.00000 0.00031413 -0.00008812 0.00002664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20140.00000 0.00114642 -0.00032174 0.00009742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7264.00000000 0.00373888 -0.00105277 0.00031836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2832.00000000 0.01109460 -0.00314183 0.00095238 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1175.00000000 0.03011520 -0.00866363 0.00262430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 512.60000000 0.07391450 -0.02193530 0.00668160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.00000000 0.15825800 -0.05025840 0.01535950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109.50000000 0.27475300 -0.09954140 0.03094320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.86000000 0.33406600 -0.15764700 0.05006380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.84000000 0.21758900 -0.14602400 0.04897820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.17000000 0.04572780 0.06922300 -0.02608070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.03000000 -0.00013474 0.43041200 -0.17842600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.01200000 0.00163933 0.49080200 -0.33232400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.51100000 -0.00052221 0.15839000 -0.13200800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.66040000 0.00018065 0.00839885 0.44055600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.29260000 -0.00009993 0.00076848 0.61189100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12540000 0.00001922 0.00022715 0.19317200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04790000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 2548.00000000 0.00023570 -0.00006354 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 603.70000000 0.00205158 -0.00055326 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 195.60000000 0.01115430 -0.00302795 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74.15000000 0.04398160 -0.01206500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30.94000000 0.12999400 -0.03663480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.69000000 0.27295900 -0.07907640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.22900000 0.38369000 -0.11742200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.87800000 0.29187000 -0.08609430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28200000 0.07044640 0.14030800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.56410000 0.00128761 0.42233600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.23480000 0.00182623 0.44636300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09312000 0.00001990 0.16663400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03480000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 8.39900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.03000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.09700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.54900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08360000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.32000000 1.00000000 0.00000000 0.00000000 0.00000000 0.65600000 0.00000000 1.00000000 0.00000000 0.00000000 1.34500000 0.00000000 0.00000000 1.00000000 0.00000000 0.16400000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.55600000 1.00000000 0.00000000 0.00000000 1.30200000 0.00000000 1.00000000 0.00000000 0.27700000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.05300000 1.00000000 0.00000000 0.60700000 0.00000000 1.00000000 a 18 $ ARGON (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ ARGON (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 21 8 0 7401000.000 0.00000175 -0.00000052 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1108000.000 0.00001361 -0.00000405 0.00000002 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 252100.00000 0.00007163 -0.00002130 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71380.00000 0.00030304 -0.00009017 0.00000038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23260.00000 0.00110610 -0.00032937 0.00000151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8390.00000000 0.00360679 -0.00107715 0.00000459 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3271.00000000 0.01071340 -0.00321892 0.00001550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1357.00000000 0.02910740 -0.00887845 0.00004067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 592.00000000 0.07166170 -0.02255450 0.00013134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 269.10000000 0.15414400 -0.05184530 0.00033268 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 126.50000000 0.27042300 -0.10372200 0.00106670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.03000000 0.33486200 -0.16659500 0.00257210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.86000000 0.22434700 -0.16016500 0.00483584 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.17000000 0.05000810 0.06236540 -0.00385728 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.02200000 0.00014973 0.46553400 -0.04761250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.51100000 0.00210369 0.58156400 -0.18295700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.75800000 -0.00041073 0.19136900 -0.07328200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.78410000 -0.00088862 -0.12856600 0.43482200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.34800000 -0.00156236 -0.18321600 0.58171100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14910000 -0.00042684 -0.05662660 0.17937300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05380000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 2927.00000000 0.00018834 -0.00015021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 693.50000000 0.00164288 -0.00130928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 224.70000000 0.00894893 -0.00716501 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85.17000000 0.03551110 -0.02857230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.53000000 0.10514700 -0.08601580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.73000000 0.22155200 -0.18399600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.16500000 0.30841200 -0.26584400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.32200000 0.23220300 -0.18874100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.47800000 0.12447800 0.12537800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65520000 0.16831000 0.39724600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.27510000 0.16829200 0.39465800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10970000 0.05979810 0.14191700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04020000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 10.51800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.51600000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.33200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.67300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.27000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09780000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.40800000 1.00000000 0.00000000 0.00000000 0.00000000 0.82500000 0.00000000 1.00000000 0.00000000 0.00000000 1.66800000 0.00000000 0.00000000 1.00000000 0.00000000 0.20900000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.66500000 1.00000000 0.00000000 0.00000000 1.56200000 0.00000000 1.00000000 0.00000000 0.33400000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.26400000 1.00000000 0.00000000 0.74200000 0.00000000 1.00000000 ergo-3.8/basis/Turbomole-TZ0000755000175000017500000006406113427502153012604 00000000000000$Basis = Turbomole-TZ $ $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $*********************************************************************** a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 a 3 $ LITHIUM (10s) -> [6s] $ S-TYPE FUNCTIONS 10 6 0 3341.4028812 0.00068826 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 500.9515931 0.00532964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.0110311 0.02756437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.2654731 0.10988243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.4720585 0.33943049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6978284 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.3712085 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5190846 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0745329 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s) -> [6s] $ S-TYPE FUNCTIONS 10 6 0 6526.1477796 0.00043732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 978.3549642 0.00338821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.6586576 0.01756309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.0130283 0.07058048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.4687202 0.22263836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.2692487 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.7393701 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0615791 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1815844 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0588268 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 5658.4992000 0.00055208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 848.6970300 0.00426514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 193.1365600 0.02185317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.5863170 0.08457068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.6001260 0.24304764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1269618 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2245270 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5565035 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2387623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0857940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.4558020 -0.00502606 0.00000000 0.00000000 5.1030675 -0.03282698 0.00000000 0.00000000 1.4984096 -0.13140941 0.00000000 0.00000000 0.5098907 -0.33125264 0.00000000 0.00000000 0.1819135 0.00000000 1.00000000 0.00000000 0.0648272 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 8506.0384000 0.00053374 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1275.7329000 0.00412502 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 290.3118700 0.02117134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.0562000 0.08241786 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.4796410 0.24012858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.2414585 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3643530 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8717416 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3635235 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1287314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.7094960 0.00533010 0.00000000 0.00000000 7.9590883 0.03586581 0.00000000 0.00000000 2.3786972 0.14200299 0.00000000 0.00000000 0.8154007 0.34203105 0.00000000 0.00000000 0.2895378 0.00000000 1.00000000 0.00000000 0.1008475 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 11913.4167560 -0.00052297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1786.7213834 -0.00404284 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 406.5901283 -0.02077272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.9252507 -0.08118314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.1058834 -0.23871497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.9716762 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.7302291 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2525184 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5126007 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1793971 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.2187584 0.00555270 0.00000000 0.00000000 11.3489353 0.03805462 0.00000000 0.00000000 3.4285088 0.14941412 0.00000000 0.00000000 1.1799513 0.34898187 0.00000000 0.00000000 0.4172612 0.00000000 1.00000000 0.00000000 0.1429513 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 15902.6474590 0.00051500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2384.9537829 0.00398198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.7195718 0.02047697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 153.4040787 0.08026237 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.5457161 0.23766840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.3396499 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.3303355 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.6995882 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6895449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2393603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.2705240 0.00607092 0.00000000 0.00000000 14.6233123 0.04194769 0.00000000 0.00000000 4.4489518 0.16156884 0.00000000 0.00000000 1.5281513 0.35682779 0.00000000 0.00000000 0.5299732 0.00000000 1.00000000 0.00000000 0.1750945 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 20450.4890000 0.00051103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3066.9547000 0.00395188 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 697.9100300 0.02033455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 197.2702000 0.07987648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.7283430 0.23775601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.3218090 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.1557609 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.2114295 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8903857 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3069660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.2180200 0.00637445 0.00000000 0.00000000 18.5872810 0.04436019 0.00000000 0.00000000 5.6844581 0.16880038 0.00000000 0.00000000 1.9512781 0.36162979 0.00000000 0.00000000 0.6702411 0.00000000 1.00000000 0.00000000 0.2168225 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 25558.3983200 -0.00050573 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3832.9404804 -0.00391125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 872.2107378 -0.02013482 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 246.5375541 -0.07922343 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79.6583949 -0.23675798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.9197996 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.2071317 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.7883187 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1153995 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.7609664 0.00656487 0.00000000 0.00000000 23.1676890 0.04595815 0.00000000 0.00000000 7.1133899 0.17349981 0.00000000 0.00000000 2.4418574 0.36486075 0.00000000 0.00000000 0.8344206 0.00000000 1.00000000 0.00000000 0.2663988 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (12s,6p) -> [7s,2p] $ S-TYPE FUNCTIONS 12 7 0 48876.1981470 0.00030496 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7327.2863708 0.00236328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1667.4194652 0.01226845 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 471.5810120 0.04962518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 152.9366981 0.15949592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 54.3558555 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 20.7652228 0.00000000 0.00000000 0.40072046 0.00000000 0.00000000 0.00000000 0.0000000 8.3599496 0.00000000 0.00000000 0.18337373 0.00000000 0.00000000 0.00000000 0.0000000 2.1480946 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.6881941 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.0604771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0271341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 6 2 0 137.9625476 0.00592646 0.00000000 32.2091054 0.04254399 0.00000000 9.9746379 0.16644535 0.00000000 3.4780930 0.36814915 0.00000000 1.2284372 0.45781035 0.00000000 0.4173194 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,6p) -> [7s,2p] $ S-TYPE FUNCTIONS 12 7 0 58088.3497780 0.00029218 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8708.1180998 0.00226442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1981.6224182 0.01175604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 560.4398600 0.04756994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 181.7297611 0.15308048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 64.6033357 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 24.7421447 0.00000000 0.00000000 0.39883561 0.00000000 0.00000000 0.00000000 0.0000000 10.0246647 0.00000000 0.00000000 0.18188815 0.00000000 0.00000000 0.00000000 0.0000000 2.6947441 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.9114525 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.1068967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0400916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 6 2 0 179.8337272 0.00538198 0.00000000 42.1130967 0.03932575 0.00000000 13.1173538 0.15749044 0.00000000 4.6229435 0.35940561 0.00000000 1.6685786 0.45516230 0.00000000 0.5854780 0.00000000 0.21970492 a 13 $ ALUMINUM (12s9p) -> [7s5p] $ S-TYPE FUNCTIONS 12 7 0 68090.4116770 0.00028413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 10207.5408220 0.00220207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 2322.8045854 0.01143344 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 656.8865384 0.04628459 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 212.9669410 0.14910566 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 75.7247166 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 29.0763200 0.00000000 0.00000000 0.41663518 0.00000000 0.00000000 0.00000000 0.00 11.8596239 0.00000000 0.00000000 0.18978371 0.00000000 0.00000000 0.00000000 0.00 3.3162153181 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 1.1754788791 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 .17520528550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 .06475874648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 $ P-TYPE FUNCTIONS 9 5 0 442.79182587 0.00163911 0.00000000 0.00000000 0.00000000 0.00000000 104.75988837 0.01314352 0.00000000 0.00000000 0.00000000 0.00000000 33.375979447 0.06149771 0.00000000 0.00000000 0.00000000 0.00000000 12.305387957 0.18825909 0.00000000 0.00000000 0.00000000 0.00000000 4.8642475706 0.36062611 0.00000000 0.00000000 0.00000000 0.00000000 1.9604027100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .78436733817 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .19014165079 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .05587437299 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 79079.4340000 0.00026431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 11855.0100000 0.00204851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2697.7051000 0.01063724 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 762.8722700 0.04308248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 247.2845500 0.13898279 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 87.9312400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 33.8232840 0.00000000 0.00000000 0.44071543 0.00000000 0.00000000 0.00000000 0.0000000 13.8681080 0.00000000 0.00000000 0.20091165 0.00000000 0.00000000 0.00000000 0.0000000 3.9920017 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.4659925 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.2527109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0924917 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 483.0235200 0.00191615 0.00000000 0.00000000 0.00000000 0.00000000 114.2508100 0.01530977 0.00000000 0.00000000 0.00000000 0.00000000 36.3877860 0.07109436 0.00000000 0.00000000 0.00000000 0.00000000 13.4117040 0.21243244 0.00000000 0.00000000 0.00000000 0.00000000 5.2884033 0.38976302 0.00000000 0.00000000 0.00000000 0.00000000 2.1374219 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8646846 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2548986 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0793970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 91049.0495250 0.00025380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 13649.2488640 0.00196712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3105.9432074 0.01021606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 878.2598263 0.04139916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 284.6339291 0.13375415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 101.2061001 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 38.9778414 0.00000000 0.00000000 0.45416113 0.00000000 0.00000000 0.00000000 0.0000000 16.0484941 0.00000000 0.00000000 0.20742198 0.00000000 0.00000000 0.00000000 0.0000000 4.7225339 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.7825222 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.3396297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1233386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 528.4438933 -0.00228152 0.00000000 0.00000000 0.00000000 0.00000000 124.9714995 -0.01818364 0.00000000 0.00000000 0.00000000 0.00000000 39.7957092 -0.08394070 0.00000000 0.00000000 0.00000000 0.00000000 14.6575450 -0.24604714 0.00000000 0.00000000 0.00000000 0.00000000 5.7578893 -0.43655668 0.00000000 0.00000000 0.00000000 0.00000000 2.3123201 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8899378 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3046715 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1007815 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 103953.9500000 0.00024743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 15583.7860000 0.00191777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3546.1293000 0.00996100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1002.6808000 0.04038643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 324.9028800 0.13067523 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 115.5122500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 44.5282100 0.00000000 0.00000000 0.50403551 0.00000000 0.00000000 0.00000000 0.0000000 18.3978920 0.00000000 0.00000000 0.23068051 0.00000000 0.00000000 0.00000000 0.0000000 5.5100683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.1259867 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.4369189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1573085 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 606.6936700 0.00232296 0.00000000 0.00000000 0.00000000 0.00000000 143.5069600 0.01857053 0.00000000 0.00000000 0.00000000 0.00000000 45.7461600 0.08603274 0.00000000 0.00000000 0.00000000 0.00000000 16.8729120 0.25248431 0.00000000 0.00000000 0.00000000 0.00000000 6.6399196 0.44632742 0.00000000 0.00000000 0.00000000 0.00000000 2.6727135 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0000089 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3543894 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1167131 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 117805.7900000 0.00024181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 17660.2650000 0.00187427 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4018.5973000 0.00973629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1136.2231000 0.03949475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 368.1206200 0.12797166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 130.8615400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 50.4790110 0.00000000 0.00000000 0.42874094 0.00000000 0.00000000 0.00000000 0.0000000 20.9168050 0.00000000 0.00000000 0.19668493 0.00000000 0.00000000 0.00000000 0.0000000 6.3531388 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.4948014 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.5433595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1943437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 681.0687900 0.00236589 0.00000000 0.00000000 0.00000000 0.00000000 161.1135900 0.01894072 0.00000000 0.00000000 0.00000000 0.00000000 51.3866370 0.08784513 0.00000000 0.00000000 0.00000000 0.00000000 18.9585120 0.25707435 0.00000000 0.00000000 0.00000000 0.00000000 3.0035158 0.37152361 0.00000000 0.00000000 0.00000000 0.00000000 7.4565293 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0609361 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3945202 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1332328 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 132594.7425500 0.00025484 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 19877.2100510 0.00197533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4523.0525989 0.01026246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1278.8031045 0.04164867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 414.2561894 0.13513377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 147.2419411 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 56.8261554 0.00000000 0.00000000 0.45141633 0.00000000 0.00000000 0.00000000 0.0000000 23.6040860 0.00000000 0.00000000 0.20758832 0.00000000 0.00000000 0.00000000 0.0000000 7.2524952 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.8892980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.6588798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.2343956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 828.3396980 0.00217730 0.00000000 0.00000000 0.00000000 0.00000000 196.0651076 0.01759744 0.00000000 0.00000000 0.00000000 0.00000000 62.6812276 0.08290592 0.00000000 0.00000000 0.00000000 0.00000000 23.2250778 0.24934103 0.00000000 0.00000000 0.00000000 0.00000000 9.2167815 0.45327281 0.00000000 0.00000000 0.00000000 0.00000000 3.7595533 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4316786 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5129827 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1682149 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $END OF BASIS ergo-3.8/basis/cc-pCVDZ0000755000175000017500000005703513427502153011615 00000000000000$Basis = cc-pCVDZ $Elements supported $H He B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: Unofficial set from D. Feller. $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $ B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ ************************************************************************ a 1 $ HYDROGEN (4s,1p) -> [2s,1p] $ S-TYPE FUNCTIONS 4 2 0 13.0100000 0.01968500 0.00000000 1.9620000 0.13797700 0.00000000 0.4446000 0.47814800 0.00000000 0.1220000 0.50124000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.7270000 1.00000000 a 2 $ HELIUM (4s,1p) -> [2s,1p] $ S-TYPE FUNCTIONS 4 2 0 38.3600000 0.02380900 0.00000000 5.7700000 0.15489100 0.00000000 1.2400000 0.46998700 0.00000000 0.2976000 0.51302700 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.2750000 1.00000000 a 5 $ BORON (9s,4p,1d) -> [3s,2p,1d] $ BORON Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 4570.0000000 0.00069600 -0.00013900 0.00000000 0.00000000 685.9000000 0.00535300 -0.00109700 0.00000000 0.00000000 156.5000000 0.02713400 -0.00544400 0.00000000 0.00000000 44.4700000 0.10138000 -0.02191600 0.00000000 0.00000000 14.4800000 0.27205500 -0.05975100 0.00000000 0.00000000 5.1310000 0.44840300 -0.13873200 0.00000000 0.00000000 1.8980000 0.29012300 -0.13148200 0.00000000 0.00000000 0.3329000 0.01432200 0.53952600 0.00000000 0.00000000 0.1043000 -0.00348600 0.58077400 1.00000000 0.00000000 3.0660000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 6.0010000 0.03548100 0.00000000 0.00000000 1.2410000 0.19807200 0.00000000 0.00000000 0.3364000 0.50523000 0.00000000 0.00000000 0.0953800 0.47949900 1.00000000 0.00000000 9.9400000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3430000 1.00000000 a 6 $ CARBON (9s,4p,1d) -> [3s,2p,1d] $ CARBON Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 6665.0000000 0.00069200 -0.00014600 0.00000000 0.00000000 1000.0000000 0.00532900 -0.00115400 0.00000000 0.00000000 228.0000000 0.02707700 -0.00572500 0.00000000 0.00000000 64.7100000 0.10171800 -0.02331200 0.00000000 0.00000000 21.0600000 0.27474000 -0.06395500 0.00000000 0.00000000 7.4950000 0.44856400 -0.14998100 0.00000000 0.00000000 2.7970000 0.28507400 -0.12726200 0.00000000 0.00000000 0.5215000 0.01520400 0.54452900 0.00000000 0.00000000 0.1596000 -0.00319100 0.58049600 1.00000000 0.00000000 4.5300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 9.4390000 0.03810900 0.00000000 0.00000000 2.0020000 0.20948000 0.00000000 0.00000000 0.5456000 0.50855700 0.00000000 0.00000000 0.1517000 0.46884200 1.00000000 0.00000000 14.5570000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 a 7 $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] $ NITROGEN Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 9046.0000000 0.00070000 -0.00015300 0.00000000 0.00000000 1357.0000000 0.00538900 -0.00120800 0.00000000 0.00000000 309.3000000 0.02740600 -0.00599200 0.00000000 0.00000000 87.7300000 0.10320700 -0.02454400 0.00000000 0.00000000 28.5600000 0.27872300 -0.06745900 0.00000000 0.00000000 10.2100000 0.44854000 -0.15807800 0.00000000 0.00000000 3.8380000 0.27823800 -0.12183100 0.00000000 0.00000000 0.7466000 0.01544000 0.54900300 0.00000000 0.00000000 0.2248000 -0.00286400 0.57881500 1.00000000 0.00000000 6.2330000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 13.5500000 0.03991900 0.00000000 0.00000000 2.9170000 0.21716900 0.00000000 0.00000000 0.7973000 0.51031900 0.00000000 0.00000000 0.2185000 0.46221400 1.00000000 0.00000000 19.9770000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8170000 1.00000000 a 8 $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] $ OXYGEN Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 11720.0000000 0.00071000 -0.00016000 0.00000000 0.00000000 1759.0000000 0.00547000 -0.00126300 0.00000000 0.00000000 400.8000000 0.02783700 -0.00626700 0.00000000 0.00000000 113.7000000 0.10480000 -0.02571600 0.00000000 0.00000000 37.0300000 0.28306200 -0.07092400 0.00000000 0.00000000 13.2700000 0.44871900 -0.16541100 0.00000000 0.00000000 5.0250000 0.27095200 -0.11695500 0.00000000 0.00000000 1.0130000 0.01545800 0.55736800 0.00000000 0.00000000 0.3023000 -0.00258500 0.57275900 1.00000000 0.00000000 8.2150000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 17.7000000 0.04301800 0.00000000 0.00000000 3.8540000 0.22891300 0.00000000 0.00000000 1.0460000 0.50872800 0.00000000 0.00000000 0.2753000 0.46053100 1.00000000 0.00000000 26.0560000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.1850000 1.00000000 a 9 $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] $ FLUORINE Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 14710.0000000 0.00072100 -0.00016500 0.00000000 0.00000000 2207.0000000 0.00555300 -0.00130800 0.00000000 0.00000000 502.8000000 0.02826700 -0.00649500 0.00000000 0.00000000 142.6000000 0.10644400 -0.02669100 0.00000000 0.00000000 46.4700000 0.28681400 -0.07369000 0.00000000 0.00000000 16.7000000 0.44864100 -0.17077600 0.00000000 0.00000000 6.3560000 0.26476100 -0.11232700 0.00000000 0.00000000 1.3160000 0.01533300 0.56281400 0.00000000 0.00000000 0.3897000 -0.00233200 0.56877800 1.00000000 0.00000000 10.4260000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 22.6700000 0.04487800 0.00000000 0.00000000 4.9770000 0.23571800 0.00000000 0.00000000 1.3470000 0.50852100 0.00000000 0.00000000 0.3471000 0.45812000 1.00000000 0.00000000 32.8300000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.6400000 1.00000000 a 10 $ NEON (9s,4p,1d) -> [3s,2p,1d] $ NEON Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 17880.0000000 0.00073800 -0.00017200 0.00000000 0.00000000 2683.0000000 0.00567700 -0.00135700 0.00000000 0.00000000 611.5000000 0.02888300 -0.00673700 0.00000000 0.00000000 173.5000000 0.10854000 -0.02766300 0.00000000 0.00000000 56.6400000 0.29090700 -0.07620800 0.00000000 0.00000000 20.4200000 0.44832400 -0.17522700 0.00000000 0.00000000 7.8100000 0.25802600 -0.10703800 0.00000000 0.00000000 1.6530000 0.01506300 0.56705000 0.00000000 0.00000000 0.4869000 -0.00210000 0.56521600 1.00000000 0.00000000 12.8540000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 28.3900000 0.04608700 0.00000000 0.00000000 6.2700000 0.24018100 0.00000000 0.00000000 1.6950000 0.50874400 0.00000000 0.00000000 0.4317000 0.45566000 1.00000000 0.00000000 40.1840000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.2020000 1.00000000 a 11 $ SODIUM (12s,8p,1d) -> [4s,3p,1d] $ SODIUM Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 31700.00000 0.00045888 -0.00011216 0.00001702 0.00000000 0.00000000 4755.00000000 0.00355070 -0.00086851 0.00013069 0.00000000 0.00000000 1082.00000000 0.01826180 -0.00451330 0.00068778 0.00000000 0.00000000 306.40000000 0.07166500 -0.01814360 0.00272359 0.00000000 0.00000000 99.53000000 0.21234600 -0.05807990 0.00895529 0.00000000 0.00000000 35.42000000 0.41620300 -0.13765300 0.02078320 0.00000000 0.00000000 13.30000000 0.37302000 -0.19390800 0.03193800 0.00000000 0.00000000 4.39200000 0.06250540 0.08580090 -0.01913680 0.00000000 0.00000000 1.67600000 -0.00624532 0.60441900 -0.10259500 0.00000000 0.00000000 0.58890000 0.00243374 0.44171900 -0.19894500 0.00000000 0.00000000 0.05640000 -0.00044238 0.01305470 0.65595200 0.00000000 0.00000000 0.02307000 0.00024192 -0.00568085 0.43115300 1.00000000 0.00000000 0.70400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 138.10000000 0.00579641 -0.00058153 0.00000000 0.00000000 32.24000000 0.04157560 -0.00407306 0.00000000 0.00000000 9.98500000 0.16287300 -0.01679370 0.00000000 0.00000000 3.48400000 0.35940100 -0.03532680 0.00000000 0.00000000 1.23100000 0.44998800 -0.05219710 0.00000000 0.00000000 0.41770000 0.22750700 -0.01683590 0.00000000 0.00000000 0.06513000 0.00808247 0.43461300 0.00000000 0.00000000 0.02053000 -0.00196293 0.65821800 1.00000000 0.00000000 0.76100000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.97300000 1.00000000 0.00000000 2.94900000 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,8p,1d) -> [4s,3p,1d] $ MAGNESIUM Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 47390.00000 0.00034602 -0.00008778 0.00001696 0.00000000 0.00000000 7108.00000000 0.00268077 -0.00067473 0.00012987 0.00000000 0.00000000 1618.00000000 0.01383670 -0.00355603 0.00068883 0.00000000 0.00000000 458.40000000 0.05517670 -0.01421540 0.00273533 0.00000000 0.00000000 149.30000000 0.16966000 -0.04767480 0.00931224 0.00000000 0.00000000 53.59000000 0.36470300 -0.11489200 0.02232650 0.00000000 0.00000000 20.70000000 0.40685600 -0.20067600 0.04111950 0.00000000 0.00000000 8.38400000 0.13508900 -0.03412240 0.00545642 0.00000000 0.00000000 2.54200000 0.00490884 0.57045400 -0.13401200 0.00000000 0.00000000 0.87870000 0.00028646 0.54230900 -0.25617600 0.00000000 0.00000000 0.10770000 0.00002646 0.02181280 0.60585600 0.00000000 0.00000000 0.03999000 -0.00001127 -0.00827700 0.50944600 1.00000000 0.00000000 3.42200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 179.90000000 0.00538161 -0.00086595 0.00000000 0.00000000 42.14000000 0.03924180 -0.00615978 0.00000000 0.00000000 13.13000000 0.15744500 -0.02615190 0.00000000 0.00000000 4.62800000 0.35853500 -0.05706470 0.00000000 0.00000000 1.67000000 0.45722600 -0.08739060 0.00000000 0.00000000 0.58570000 0.21591800 -0.01229900 0.00000000 0.00000000 0.13110000 0.00664948 0.50208500 0.00000000 0.00000000 0.04112000 -0.00012530 0.59724500 1.00000000 0.00000000 8.27900000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.18700000 1.00000000 0.00000000 3.70400000 0.00000000 1.00000000 a 13 $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] $ ALUMINUM Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 0.00000000 9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 0.00000000 2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 0.00000000 620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 0.00000000 202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 0.00000000 73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 0.00000000 28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 0.00000000 11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 0.00000000 3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 0.00000000 1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.00000000 0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.00000000 0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 0.00000000 4.03000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 258.80000000 0.00406847 -0.00074805 0.00000000 0.00000000 60.89000000 0.03068150 -0.00545796 0.00000000 0.00000000 19.14000000 0.12914900 -0.02453710 0.00000000 0.00000000 6.88100000 0.32083100 -0.05821380 0.00000000 0.00000000 2.57400000 0.45381500 -0.09837560 0.00000000 0.00000000 0.95720000 0.27506600 -0.02600640 0.00000000 0.00000000 0.20990000 0.01908070 0.46402000 0.00000000 0.00000000 0.05986000 -0.00312848 0.64887000 1.00000000 0.00000000 1.52900000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.18900000 1.00000000 0.00000000 4.72500000 0.00000000 1.00000000 a 14 $ SILICON (12s,8p,1d) -> [4s,3p,1d] $ SILICON Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 0.00000000 11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 0.00000000 2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 0.00000000 763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 0.00000000 249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 0.00000000 90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 0.00000000 35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 0.00000000 14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 0.00000000 4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 0.00000000 1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.00000000 0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.00000000 0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 0.00000000 4.95900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 315.90000000 0.00392656 -0.00085830 0.00000000 0.00000000 74.42000000 0.02988110 -0.00630328 0.00000000 0.00000000 23.48000000 0.12721200 -0.02882550 0.00000000 0.00000000 8.48800000 0.32094300 -0.06945600 0.00000000 0.00000000 3.21700000 0.45542900 -0.11949300 0.00000000 0.00000000 1.22900000 0.26856300 -0.01995810 0.00000000 0.00000000 0.29640000 0.01883360 0.51026800 0.00000000 0.00000000 0.08768000 -0.00262431 0.60038200 1.00000000 0.00000000 1.99800000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.27500000 1.00000000 0.00000000 5.80600000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d] $ PHOSPHORUS Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 0.00000000 14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 0.00000000 3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 0.00000000 917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 0.00000000 299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 0.00000000 108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 0.00000000 42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 0.00000000 17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 0.00000000 4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 0.00000000 1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.00000000 0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.00000000 0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 0.00000000 5.97700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 370.50000000 0.00395005 -0.00095983 0.00000000 0.00000000 87.33000000 0.03024920 -0.00711177 0.00000000 0.00000000 27.59000000 0.12955400 -0.03271220 0.00000000 0.00000000 10.00000000 0.32759400 -0.07957840 0.00000000 0.00000000 3.82500000 0.45699200 -0.13501600 0.00000000 0.00000000 1.49400000 0.25308600 -0.00910585 0.00000000 0.00000000 0.39210000 0.01687980 0.53780200 0.00000000 0.00000000 0.11860000 -0.00207093 0.56906600 1.00000000 0.00000000 2.52400000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.37300000 1.00000000 0.00000000 7.02000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,8p,1d) -> [4s,3p,1d] $ SULFUR Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 0.00000000 16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 0.00000000 3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 0.00000000 1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 0.00000000 349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 0.00000000 126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 0.00000000 49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 0.00000000 20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 0.00000000 5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 0.00000000 2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.00000000 0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.00000000 0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 0.00000000 7.08300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 399.70000000 0.00447541 -0.00116251 0.00000000 0.00000000 94.19000000 0.03417080 -0.00865664 0.00000000 0.00000000 29.75000000 0.14425000 -0.03908860 0.00000000 0.00000000 10.77000000 0.35392800 -0.09346250 0.00000000 0.00000000 4.11900000 0.45908500 -0.14799400 0.00000000 0.00000000 1.62500000 0.20638300 0.03019040 0.00000000 0.00000000 0.47260000 0.01021410 0.56157300 0.00000000 0.00000000 0.14070000 -0.00006031 0.53477600 1.00000000 0.00000000 3.08900000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.47900000 1.00000000 0.00000000 8.36300000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] $ CHLORINE Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 0.00000000 19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 0.00000000 4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 0.00000000 1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 0.00000000 403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 0.00000000 145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 0.00000000 56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 0.00000000 23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 0.00000000 6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 0.00000000 2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.00000000 0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.00000000 0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 0.00000000 8.27300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 417.60000000 0.00525982 -0.00143570 0.00000000 0.00000000 98.33000000 0.03983320 -0.01077960 0.00000000 0.00000000 31.04000000 0.16465500 -0.04700750 0.00000000 0.00000000 11.19000000 0.38732200 -0.11103000 0.00000000 0.00000000 4.24900000 0.45707200 -0.15327500 0.00000000 0.00000000 1.62400000 0.15163600 0.08946090 0.00000000 0.00000000 0.53220000 0.00181615 0.57944400 0.00000000 0.00000000 0.16200000 0.00188296 0.48327200 1.00000000 0.00000000 3.69700000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.60000000 1.00000000 0.00000000 9.84400000 0.00000000 1.00000000 a 18 $ ARGON (12s,8p,1d) -> [4s,3p,1d] $ ARGON Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 0.00000000 21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 0.00000000 4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 0.00000000 1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 0.00000000 459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 0.00000000 165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 0.00000000 64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 0.00000000 26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 0.00000000 7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 0.00000000 2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.00000000 0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.00000000 0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 0.00000000 9.54800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 453.70000000 0.00570555 -0.00160655 0.00000000 0.00000000 106.80000000 0.04304600 -0.01217140 0.00000000 0.00000000 33.73000000 0.17659100 -0.05207890 0.00000000 0.00000000 12.13000000 0.40686300 -0.12373700 0.00000000 0.00000000 4.59400000 0.45254900 -0.15161900 0.00000000 0.00000000 1.67800000 0.12280100 0.14242500 0.00000000 0.00000000 0.59090000 -0.00445996 0.58450100 0.00000000 0.00000000 0.18520000 0.00205225 0.43754000 1.00000000 0.00000000 4.36100000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.73800000 1.00000000 0.00000000 11.45900000 0.00000000 1.00000000 ergo-3.8/basis/cc-pVDZ-DK0000644000175000017500000006754013427502153012005 00000000000000$Basis = cc-pVDZ-DK $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., $ J. Chem. Phys., 110, 7667 (1999). $** $Recontraction for use in Douglas-Kroll calculations: $W.A. de Jong, to be published. $ ************************************************************************ a 1 $ HYDROGEN (4s,1p) -> [2s,1p] $ S-TYPE FUNCTIONS 4 2 0 13.0100000 0.01969770 0.00000000 1.96200000 0.13799110 0.00000000 0.444600000 0.47814180 0.00000000 0.122000000 0.50123260 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.727000000 1.00000000 a 2 $ HELIUM (4s,1p) -> [2s,1p] $ S-TYPE FUNCTIONS 4 2 0 38.3600000 0.02385450 0.00000000 5.77000000 0.15492490 0.00000000 1.24000000 0.46995670 0.00000000 0.297600000 0.51302230 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.27500000 1.00000000 a 5 $ BORON (9s,4p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 9 3 0 4570.00000 0.00081000 -0.00016250 0.00000000 685.900000 0.00547740 -0.00112330 0.00000000 156.500000 0.02733550 -0.00548820 0.00000000 44.4700000 0.10160670 -0.02198110 0.00000000 14.4800000 0.27219050 -0.05980590 0.00000000 5.13100000 0.44825450 -0.13880110 0.00000000 1.89800000 0.28988160 -0.13121930 0.00000000 0.332900000 0.01430470 0.53993430 0.00000000 0.104300000 -0.00348090 0.58031720 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.00100000 0.03550710 0.00000000 1.24100000 0.19805860 0.00000000 0.336400000 0.50513040 0.00000000 0.095380000 0.47961250 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.343000000 1.00000000 a 6 $ CARBON (9s,4p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 9 3 0 6665.00000 0.00085170 -0.00018030 0.00000000 1000.00000 0.00551210 -0.00119490 0.00000000 228.000000 0.02736900 -0.00579430 0.00000000 64.7100000 0.10205680 -0.02341660 0.00000000 21.0600000 0.27494790 -0.06405000 0.00000000 7.49500000 0.44834090 -0.15009190 0.00000000 2.79700000 0.28471310 -0.12683760 0.00000000 0.521500000 0.01517500 0.54516020 0.00000000 0.159600000 -0.00318420 0.57978150 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.43900000 0.03816350 0.00000000 2.00200000 0.20949250 0.00000000 0.545600000 0.50844770 0.00000000 0.151700000 0.46894170 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.550000000 1.00000000 a 7 $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 9 3 0 9046.00000 0.00091060 -0.00019950 0.00000000 1357.00000 0.00564440 -0.00126690 0.00000000 309.300000 0.02780720 -0.00609060 0.00000000 87.7300000 0.10368050 -0.02469700 0.00000000 28.5600000 0.27901420 -0.06760280 0.00000000 10.2100000 0.44822160 -0.15823350 0.00000000 3.83800000 0.27773730 -0.12120600 0.00000000 0.746600000 0.01539930 0.54988710 0.00000000 0.224800000 -0.00285490 0.57779750 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.5500000 0.04001030 0.00000000 2.91700000 0.21721320 0.00000000 0.797300000 0.51019070 0.00000000 0.218500000 0.46229990 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.817000000 1.00000000 a 8 $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 9 3 0 11720.0000 0.00097750 -0.00022060 0.00000000 1759.00000 0.00581060 -0.00134350 0.00000000 400.800000 0.02836490 -0.00640100 0.00000000 113.700000 0.10543110 -0.02592750 0.00000000 37.0300000 0.28344700 -0.07112860 0.00000000 13.2700000 0.44828440 -0.16561530 0.00000000 5.02500000 0.27029440 -0.11608070 0.00000000 1.01300000 0.01540310 0.55852410 0.00000000 0.302300000 -0.00257390 0.57139810 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.7000000 0.04315530 0.00000000 3.85400000 0.22898630 0.00000000 1.04600000 0.50860830 0.00000000 0.275300000 0.46056820 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.18500000 1.00000000 a 9 $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 9 3 0 14710.0000 0.00104850 -0.00024160 0.00000000 2207.00000 0.00599130 -0.00141400 0.00000000 502.800000 0.02893990 -0.00667020 0.00000000 142.600000 0.10725620 -0.02697050 0.00000000 46.4700000 0.28730390 -0.07396700 0.00000000 16.7000000 0.44806840 -0.17103410 0.00000000 6.35600000 0.26392630 -0.11116950 0.00000000 1.31600000 0.01526580 0.56430840 0.00000000 0.389700000 -0.00231980 0.56699730 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.6700000 0.04506880 0.00000000 4.97700000 0.23582860 0.00000000 1.34700000 0.50837650 0.00000000 0.347100000 0.45813760 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.64000000 1.00000000 a 10 $ NEON (9s,4p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 9 3 0 17880.0000 0.00113070 -0.00026460 0.00000000 2683.00000 0.00622670 -0.00149200 0.00000000 611.500000 0.02972040 -0.00695920 0.00000000 173.500000 0.10955530 -0.02802130 0.00000000 56.6400000 0.29150770 -0.07656580 0.00000000 20.4200000 0.44758840 -0.17553710 0.00000000 7.81000000 0.25700020 -0.10555390 0.00000000 1.65300000 0.01498180 0.56889220 0.00000000 0.486900000 -0.00208610 0.56298430 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.3900000 0.04633960 0.00000000 6.27000000 0.24033690 0.00000000 1.69500000 0.50857220 0.00000000 0.431700000 0.45565140 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.20200000 1.00000000 a 13 $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] $ S-TYPE FUNCTIONS 12 4 0 64150.0000 0.00067360 -0.00017630 0.00004070 0.00000000 9617.00000 0.00294570 -0.00076670 0.00017690 0.00000000 2189.00000 0.01271730 -0.00338240 0.00078210 0.00000000 620.500000 0.04821220 -0.01277790 0.00295180 0.00000000 202.700000 0.14791480 -0.04269080 0.00993180 0.00000000 73.1500000 0.33077630 -0.10399230 0.02434420 0.00000000 28.5500000 0.41426510 -0.19641480 0.04748160 0.00000000 11.7700000 0.18785540 -0.08014200 0.01970810 0.00000000 3.30000000 0.01148680 0.54400950 -0.16029740 0.00000000 1.17300000 -0.00127180 0.57503640 -0.30961870 0.00000000 0.175200000 0.00042250 0.02828150 0.62391800 0.00000000 0.064730000 -0.00019770 -0.00935220 0.51707150 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 258.800000 0.00425370 -0.00078110 0.00000000 60.8900000 0.03102670 -0.00551790 0.00000000 19.1400000 0.12964500 -0.02461420 0.00000000 6.88100000 0.32097300 -0.05818750 0.00000000 2.57400000 0.45348940 -0.09824070 0.00000000 0.957200000 0.27478660 -0.02580700 0.00000000 0.209900000 0.01912050 0.46338730 0.00000000 0.059860000 -0.00313810 0.64938870 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.189000000 1.00000000 a 14 $ SILICON (12s,8p,1d) -> [4s,3p,1d] $ S-TYPE FUNCTIONS 12 4 0 78860.0000 0.00068150 -0.00018270 0.00004680 0.00000000 11820.0000 0.00287360 -0.00076660 0.00019640 0.00000000 2692.00000 0.01206980 -0.00328820 0.00084200 0.00000000 763.400000 0.04535860 -0.01230940 0.00316280 0.00000000 249.600000 0.13954580 -0.04112770 0.01058190 0.00000000 90.2800000 0.31735370 -0.10136280 0.02647280 0.00000000 35.2900000 0.41684470 -0.19676290 0.05241610 0.00000000 14.5100000 0.20844120 -0.09902620 0.02823230 0.00000000 4.05300000 0.01434280 0.53092180 -0.18009820 0.00000000 1.48200000 -0.00201260 0.58876030 -0.34411700 0.00000000 0.251700000 0.00061740 0.03257940 0.62759860 0.00000000 0.092430000 -0.00027980 -0.00952550 0.53302780 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 315.900000 0.00414440 -0.00090480 0.00000000 74.4200000 0.03029710 -0.00639160 0.00000000 23.4800000 0.12783030 -0.02895310 0.00000000 8.48800000 0.32116230 -0.06945520 0.00000000 3.21700000 0.45503270 -0.11933650 0.00000000 1.22900000 0.26816990 -0.01963420 0.00000000 0.296400000 0.01884800 0.50986410 0.00000000 0.087680000 -0.00262720 0.60065520 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.275000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d] $ S-TYPE FUNCTIONS 12 4 0 94840.0000 0.00069560 -0.00019030 0.00005230 0.00000000 14220.0000 0.00284210 -0.00077430 0.00021290 0.00000000 3236.00000 0.01165610 -0.00324080 0.00088900 0.00000000 917.100000 0.04339350 -0.01202110 0.00331870 0.00000000 299.500000 0.13417650 -0.04026720 0.01108840 0.00000000 108.100000 0.30958420 -0.10054140 0.02827510 0.00000000 42.1800000 0.41873230 -0.19831970 0.05644630 0.00000000 17.2800000 0.22074090 -0.11095450 0.03472890 0.00000000 4.85800000 0.01620170 0.52311470 -0.19611330 0.00000000 1.81800000 -0.00250860 0.59655840 -0.36858180 0.00000000 0.337200000 0.00073830 0.03602590 0.62961160 0.00000000 0.123200000 -0.00032670 -0.00947840 0.54623420 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 370.500000 0.00420750 -0.00102130 0.00000000 87.3300000 0.03074970 -0.00723190 0.00000000 27.5900000 0.13031140 -0.03289500 0.00000000 10.0000000 0.32788260 -0.07960190 0.00000000 3.82500000 0.45650770 -0.13482590 0.00000000 1.49400000 0.25257050 -0.00862350 0.00000000 0.392100000 0.01688230 0.53753530 0.00000000 0.118600000 -0.00207170 0.56913750 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.373000000 1.00000000 a 16 $ SULFUR (12s,8p,1d) -> [4s,3p,1d] $ S-TYPE FUNCTIONS 12 4 0 110800.000 0.00072150 -0.00020100 0.00005830 0.00000000 16610.0000 0.00287200 -0.00079690 0.00023170 0.00000000 3781.00000 0.01151940 -0.00325990 0.00094420 0.00000000 1071.00000 0.04246170 -0.01198060 0.00350030 0.00000000 349.800000 0.13111040 -0.04000800 0.01162470 0.00000000 126.300000 0.30460400 -0.10056790 0.02998670 0.00000000 49.2600000 0.41931210 -0.20017090 0.06006360 0.00000000 20.1600000 0.22827180 -0.11884770 0.03998130 0.00000000 5.72000000 0.01764360 0.51854180 -0.21090190 0.00000000 2.18200000 -0.00292990 0.60096860 -0.38850080 0.00000000 0.432700000 0.00083670 0.03868500 0.63899620 0.00000000 0.157000000 -0.00036250 -0.00922490 0.55059900 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 399.700000 0.00479370 -0.00124420 0.00000000 94.1900000 0.03479280 -0.00881870 0.00000000 29.7500000 0.14516690 -0.03933060 0.00000000 10.7700000 0.35422030 -0.09349340 0.00000000 4.11900000 0.45842350 -0.14770610 0.00000000 1.62500000 0.20581170 0.03083190 0.00000000 0.472600000 0.01022340 0.56130960 0.00000000 0.140700000 -0.00006390 0.53472700 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.479000000 1.00000000 a 17 $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] $ S-TYPE FUNCTIONS 12 4 0 127900.000 0.00074970 -0.00021200 0.00006410 0.00000000 19170.0000 0.00291700 -0.00082230 0.00024930 0.00000000 4363.00000 0.01145340 -0.00329170 0.00099320 0.00000000 1236.00000 0.04174910 -0.01196860 0.00364900 0.00000000 403.600000 0.12877410 -0.03987880 0.01206570 0.00000000 145.700000 0.30067850 -0.10072320 0.03138390 0.00000000 56.8100000 0.41954760 -0.20192380 0.06306620 0.00000000 23.2300000 0.23429710 -0.12514360 0.04440610 0.00000000 6.64400000 0.01884350 0.51567930 -0.22349450 0.00000000 2.57500000 -0.00329020 0.60364050 -0.40343480 0.00000000 0.537100000 0.00091370 0.04099980 0.64545470 0.00000000 0.193800000 -0.00038960 -0.00897670 0.55515030 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 417.600000 0.00565620 -0.00154350 0.00000000 98.3300000 0.04060720 -0.01099570 0.00000000 31.0400000 0.16574330 -0.04731460 0.00000000 11.1900000 0.38756220 -0.11105640 0.00000000 4.24900000 0.45615250 -0.15279340 0.00000000 1.62400000 0.15107530 0.09024880 0.00000000 0.532200000 0.00185240 0.57907460 0.00000000 0.162000000 0.00187250 0.48314340 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.600000000 1.00000000 a 18 $ ARGON (12s,8p,1d) -> [4s,3p,1d] $ S-TYPE FUNCTIONS 12 4 0 145700.000 0.00078190 -0.00022420 0.00007000 0.00000000 21840.0000 0.00297930 -0.00085170 0.00026680 0.00000000 4972.00000 0.01147280 -0.00334250 0.00104160 0.00000000 1408.00000 0.04135280 -0.01202380 0.00379040 0.00000000 459.700000 0.12727860 -0.03994350 0.01247610 0.00000000 165.900000 0.29802740 -0.10118460 0.03263740 0.00000000 64.6900000 0.41948690 -0.20371820 0.06567550 0.00000000 26.4400000 0.23839680 -0.12972720 0.04801650 0.00000000 7.62800000 0.01968340 0.51436730 -0.23475750 0.00000000 2.99600000 -0.00353960 0.60481730 -0.41464060 0.00000000 0.650400000 0.00095600 0.04296650 0.65019730 0.00000000 0.233700000 -0.00040330 -0.00872170 0.55938960 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 453.700000 0.00617590 -0.00173930 0.00000000 106.800000 0.04396900 -0.01244120 0.00000000 33.7300000 0.17786380 -0.05245420 0.00000000 12.1300000 0.40708520 -0.12376930 0.00000000 4.59400000 0.45137560 -0.15091150 0.00000000 1.67800000 0.12221910 0.14337270 0.00000000 0.590900000 -0.00439850 0.58399180 0.00000000 0.185200000 0.00203350 0.43733540 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.738000000 1.00000000 a 31 $ GALLIUM (14s,11p,6d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 485130.000 0.00130970 -0.00041600 0.00015930 -0.00003730 0.00000000 72719.0000 0.00423040 -0.00134490 0.00051600 -0.00012100 0.00000000 16552.0000 0.01357630 -0.00439310 0.00168070 -0.00039380 0.00000000 4687.80000 0.04207380 -0.01366630 0.00528000 -0.00124030 0.00000000 1529.10000 0.12092790 -0.04221610 0.01622050 -0.00380130 0.00000000 551.810000 0.28113560 -0.10604210 0.04206760 -0.00991950 0.00000000 215.180000 0.41457690 -0.21730040 0.08701660 -0.02049490 0.00000000 88.1740000 0.26278810 -0.15570630 0.07132090 -0.01719100 0.00000000 27.1540000 0.02673080 0.50875650 -0.31666030 0.07948420 0.00000000 11.5030000 -0.00591200 0.60551090 -0.50166450 0.13080550 0.00000000 3.30180000 0.00192890 0.06303240 0.62316870 -0.20530800 0.00000000 1.33140000 -0.00086850 -0.01115180 0.63874620 -0.34007690 0.00000000 0.193160000 0.00021290 0.00252220 0.02411230 0.66849350 0.00000000 0.070895000 -0.00009950 -0.00115970 -0.00808130 0.48033210 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 3248.60000 0.00231930 -0.00088740 0.00014650 0.00000000 769.970000 0.01458040 -0.00560240 0.00091180 0.00000000 248.200000 0.06715770 -0.02650350 0.00440530 0.00000000 93.3640000 0.21084470 -0.08633660 0.01407930 0.00000000 38.2510000 0.41001320 -0.18101750 0.03078730 0.00000000 16.4220000 0.38696280 -0.15408460 0.02344760 0.00000000 6.79180000 0.10036980 0.24269710 -0.04380400 0.00000000 2.83360000 -0.00070230 0.58253720 -0.12933980 0.00000000 1.10620000 0.00202400 0.32916240 -0.04525720 0.00000000 0.222500000 -0.00031110 0.01661770 0.45898070 0.00000000 0.061772000 0.00011250 -0.00305160 0.66240330 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 65.3370000 0.02760560 0.00000000 18.4970000 0.15046240 0.00000000 6.31500000 0.37187980 0.00000000 2.16350000 0.47671420 0.00000000 0.666750000 0.28883170 0.00000000 0.188400000 0.00000000 1.00000000 a 32 $ GERMANIUM (14s,11p,6d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 521800.000 0.00135450 -0.00043240 0.00016730 -0.00004310 0.00000000 78214.0000 0.00433680 -0.00138590 0.00053710 -0.00013850 0.00000000 17803.0000 0.01377370 -0.00447960 0.00173230 -0.00044640 0.00000000 5041.90000 0.04222440 -0.01379170 0.00538210 -0.00138960 0.00000000 1644.50000 0.12053870 -0.04229590 0.01643330 -0.00423770 0.00000000 593.430000 0.27976390 -0.10603580 0.04247350 -0.01100500 0.00000000 231.360000 0.41404420 -0.21743910 0.08813230 -0.02286330 0.00000000 94.7620000 0.26475240 -0.15743930 0.07255130 -0.01917390 0.00000000 29.2740000 0.02741270 0.50535770 -0.31794830 0.08775980 0.00000000 12.4500000 -0.00616350 0.60694600 -0.51028750 0.14769130 0.00000000 3.64630000 0.00208980 0.06617390 0.60358040 -0.22277130 0.00000000 1.50250000 -0.00096820 -0.01194690 0.65859840 -0.38623110 0.00000000 0.245030000 0.00025130 0.00280390 0.02758220 0.68795660 0.00000000 0.091594000 -0.00011450 -0.00125960 -0.00855910 0.48190280 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 3568.10000 0.00228750 -0.00088820 0.00017640 0.00000000 845.720000 0.01414140 -0.00551980 0.00108080 0.00000000 272.740000 0.06505430 -0.02603900 0.00520970 0.00000000 102.680000 0.20543270 -0.08543200 0.01676730 0.00000000 42.1480000 0.40486340 -0.18105070 0.03709350 0.00000000 18.1490000 0.39175310 -0.16158510 0.02974600 0.00000000 7.59340000 0.10760810 0.22715210 -0.04975260 0.00000000 3.19640000 0.00006670 0.58247570 -0.15834290 0.00000000 1.27430000 0.00205080 0.34002580 -0.05768770 0.00000000 0.282580000 -0.00035420 0.01857830 0.51138190 0.00000000 0.084090000 0.00012740 -0.00321350 0.61012540 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 74.7620000 0.02606090 0.00000000 21.3020000 0.14499680 0.00000000 7.34360000 0.36837570 0.00000000 2.56510000 0.48173610 0.00000000 0.819700000 0.28117640 0.00000000 0.247000000 0.00000000 1.00000000 a 33 $ ARSENIC (14s,11p,6d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 559583.790 0.00140130 -0.00044950 0.00017570 -0.00004860 0.00000000 83879.3300 0.00444860 -0.00142870 0.00055950 -0.00015480 0.00000000 19092.6680 0.01398860 -0.00457200 0.00178700 -0.00049410 0.00000000 5407.39250 0.04242430 -0.01393220 0.00549220 -0.00152060 0.00000000 1763.75590 0.12026410 -0.04241220 0.01666260 -0.00461220 0.00000000 636.456720 0.27856250 -0.10608370 0.04291360 -0.01191990 0.00000000 248.088430 0.41348040 -0.21759650 0.08925600 -0.02487700 0.00000000 101.578510 0.26644880 -0.15888670 0.07372020 -0.02084330 0.00000000 31.4755130 0.02805290 0.50225170 -0.31958680 0.09462460 0.00000000 13.4372820 -0.00640510 0.60811340 -0.51866280 0.16248310 0.00000000 4.00869000 0.00224760 0.06916450 0.58690020 -0.23676040 0.00000000 1.68492900 -0.00106640 -0.01269450 0.67582740 -0.42513990 0.00000000 0.300019000 0.00028720 0.00303170 0.03084510 0.69937660 0.00000000 0.113587000 -0.00012770 -0.00133440 -0.00890840 0.48910220 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 3886.35640 0.00227770 -0.00089760 0.00020100 0.00000000 921.202010 0.01385380 -0.00549190 0.00121340 0.00000000 297.193190 0.06357190 -0.02581560 0.00582640 0.00000000 111.975080 0.20150770 -0.08509950 0.01885720 0.00000000 46.0346210 0.40098960 -0.18180590 0.04203280 0.00000000 19.8741940 0.39490070 -0.16740910 0.03498230 0.00000000 8.38608800 0.11312660 0.21712160 -0.05436850 0.00000000 3.55872800 0.00065500 0.58275240 -0.18123940 0.00000000 1.44728200 0.00208260 0.34567140 -0.06772510 0.00000000 0.347779000 -0.00039260 0.01989460 0.54186270 0.00000000 0.107699000 0.00013960 -0.00337670 0.58146040 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 84.4242340 0.02488710 0.00000000 24.1815890 0.14084330 0.00000000 8.40177700 0.36581200 0.00000000 2.98050200 0.48584230 0.00000000 0.979003000 0.27458970 0.00000000 0.309800000 0.00000000 1.00000000 a 34 $ SELENIUM (14s,11p,6d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 598990.000 0.00144890 -0.00046690 0.00018440 -0.00005410 0.00000000 89783.0000 0.00456280 -0.00147250 0.00058250 -0.00017080 0.00000000 20435.0000 0.01421200 -0.00466730 0.00184350 -0.00054070 0.00000000 5786.90000 0.04265880 -0.01408320 0.00560760 -0.00164560 0.00000000 1887.30000 0.12008540 -0.04255860 0.01690280 -0.00496390 0.00000000 680.970000 0.27750250 -0.10617600 0.04337410 -0.01276660 0.00000000 265.390000 0.41289570 -0.21776520 0.09036780 -0.02674640 0.00000000 108.630000 0.26793820 -0.16010560 0.07482540 -0.02237320 0.00000000 33.7600000 0.02865400 0.49942390 -0.32147430 0.10091770 0.00000000 14.4650000 -0.00663510 0.60905490 -0.52671160 0.17651250 0.00000000 4.38900000 0.00240070 0.07198670 0.57260540 -0.24976880 0.00000000 1.87830000 -0.00116180 -0.01338860 0.69093320 -0.46068410 0.00000000 0.358590000 0.00031990 0.00321010 0.03380200 0.71615320 0.00000000 0.136490000 -0.00013870 -0.00138300 -0.00908730 0.49040970 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 4135.60000 0.00233790 -0.00093480 0.00022720 0.00000000 980.340000 0.01402640 -0.00564150 0.00135200 0.00000000 316.350000 0.06406160 -0.02640790 0.00647270 0.00000000 119.250000 0.20258320 -0.08685390 0.02087880 0.00000000 49.0680000 0.40201590 -0.18529900 0.04660430 0.00000000 21.2120000 0.39347100 -0.16783730 0.03777360 0.00000000 8.94620000 0.11182370 0.22588490 -0.06167100 0.00000000 3.82360000 0.00019760 0.58486470 -0.20315850 0.00000000 1.58830000 0.00219380 0.33336380 -0.06157820 0.00000000 0.409690000 -0.00045020 0.01920130 0.56420680 0.00000000 0.124590000 0.00014510 -0.00240590 0.56452540 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 94.4720000 0.02392100 0.00000000 27.1800000 0.13736830 0.00000000 9.50680000 0.36361450 0.00000000 3.41680000 0.48916960 0.00000000 1.14790000 0.26954460 0.00000000 0.368200000 0.00000000 1.00000000 a 35 $ BROMINE (14s,11p,6d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 640100.000 0.00149750 -0.00048470 0.00019340 -0.00005940 0.00000000 95938.0000 0.00467900 -0.00151710 0.00060610 -0.00018620 0.00000000 21833.0000 0.01444180 -0.00476500 0.00190130 -0.00058420 0.00000000 6181.90000 0.04291150 -0.01423940 0.00572520 -0.00175940 0.00000000 2015.70000 0.11996620 -0.04272300 0.01714670 -0.00527750 0.00000000 727.100000 0.27656850 -0.10630340 0.04384390 -0.01351050 0.00000000 283.280000 0.41234520 -0.21797070 0.09146570 -0.02839580 0.00000000 115.910000 0.26924540 -0.16110290 0.07585030 -0.02370090 0.00000000 36.1240000 0.02920140 0.49694540 -0.32360720 0.10640980 0.00000000 15.5320000 -0.00684650 0.60971800 -0.53427630 0.18910070 0.00000000 4.78570000 0.00254470 0.07463730 0.56064210 -0.26107260 0.00000000 2.08170000 -0.00125230 -0.01404510 0.70389330 -0.49115570 0.00000000 0.420280000 0.00035010 0.00335940 0.03657380 0.72793740 0.00000000 0.160690000 -0.00014830 -0.00142190 -0.00920510 0.49451820 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 4340.80000 0.00243990 -0.00098950 0.00025750 0.00000000 1028.90000 0.01446720 -0.00589890 0.00151430 0.00000000 332.020000 0.06570580 -0.02749750 0.00721740 0.00000000 125.160000 0.20667200 -0.08991660 0.02316790 0.00000000 51.5110000 0.40596570 -0.19048090 0.05135470 0.00000000 22.2810000 0.38918060 -0.16463540 0.03940260 0.00000000 9.34170000 0.10658450 0.24676020 -0.07323240 0.00000000 4.01320000 -0.00089110 0.58875090 -0.22441750 0.00000000 1.70020000 0.00237930 0.30875930 -0.04832590 0.00000000 0.471940000 -0.00054410 0.01735880 0.58442510 0.00000000 0.144210000 0.00016130 -0.00131410 0.54472570 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 104.830000 0.02314560 0.00000000 30.2720000 0.13456430 0.00000000 10.6490000 0.36195940 0.00000000 3.86960000 0.49188180 0.00000000 1.32390000 0.26549550 0.00000000 0.409800000 0.00000000 1.00000000 a 36 $ KRYPTON (14s,11p,6d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 681358.820 0.00154970 -0.00050390 0.00020290 -0.00006470 0.00000000 102126.480 0.00480540 -0.00156530 0.00063130 -0.00020140 0.00000000 23243.7100 0.01470030 -0.00487260 0.00196330 -0.00062670 0.00000000 6582.00730 0.04324090 -0.01442130 0.00585290 -0.00186790 0.00000000 2146.42860 0.11998660 -0.04293840 0.01740670 -0.00556780 0.00000000 774.337820 0.27575790 -0.10647830 0.04432490 -0.01418110 0.00000000 301.670200 0.41170810 -0.21817610 0.09252810 -0.02987530 0.00000000 123.411840 0.27031340 -0.16184610 0.07676530 -0.02486360 0.00000000 38.5675510 0.02970810 0.49480900 -0.32593520 0.11133400 0.00000000 16.6373790 -0.00704660 0.61013020 -0.54135620 0.20055520 0.00000000 5.19879500 0.00268300 0.07708570 0.55069090 -0.27126720 0.00000000 2.29481400 -0.00133940 -0.01465040 0.71501090 -0.51767380 0.00000000 0.485211000 0.00037850 0.00348270 0.03917760 0.73677840 0.00000000 0.186270000 -0.00015710 -0.00145260 -0.00928100 0.49980190 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 4474.26990 0.00260410 -0.00107110 0.00029270 0.00000000 1060.57900 0.01529530 -0.00631990 0.00170610 0.00000000 342.208120 0.06896610 -0.02932250 0.00808020 0.00000000 128.998420 0.21466640 -0.09479170 0.02570880 0.00000000 53.0872220 0.41323120 -0.19782900 0.05603540 0.00000000 22.9594250 0.38063830 -0.15594300 0.03877750 0.00000000 9.50730000 0.09676600 0.28438250 -0.09093530 0.00000000 4.08305500 -0.00241860 0.59544000 -0.24427000 0.00000000 1.75044600 0.00259280 0.26679690 -0.02059850 0.00000000 0.529190000 -0.00065950 0.01235490 0.60376190 0.00000000 0.164369000 0.00020070 -0.00093320 0.51962770 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 115.525320 0.02250460 0.00000000 33.4652460 0.13228170 0.00000000 11.8304590 0.36060940 0.00000000 4.33977100 0.49452140 0.00000000 1.50752400 0.26061690 0.00000000 0.503000000 0.00000000 1.00000000 ergo-3.8/basis/DunningTZ0000755000175000017500000002332413427502153012156 00000000000000$TZ (Dunning) $ $ REFERENCE $ T.H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971). a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 74.6900000 0.02537400 0.00000000 0.00000000 11.2300000 0.18968400 0.00000000 0.00000000 2.5460000 0.85293300 0.00000000 0.00000000 0.7130000 0.00000000 1.00000000 0.00000000 0.2249000 0.00000000 0.00000000 1.00000000 a 3 $ LITHIUM (10s) -> [4s] $ S-TYPE FUNCTIONS 10 4 0 1783.0000000 0.00082400 0.00000000 0.00000000 0.00000000 267.1000000 0.00640300 0.00000000 0.00000000 0.00000000 60.0700000 0.03323900 0.00000000 0.00000000 0.00000000 16.7800000 0.12662100 0.00000000 0.00000000 0.00000000 5.4030000 0.33774900 0.00000000 0.00000000 0.00000000 1.9060000 0.57566900 0.00000000 0.00000000 0.00000000 0.2634000 0.06231100 0.00000000 0.00000000 0.00000000 0.7179000 0.00000000 1.00000000 0.00000000 0.00000000 0.0771600 0.00000000 0.00000000 1.00000000 0.00000000 0.0285400 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s) -> [5s] $ S-TYPE FUNCTIONS 11 5 0 3630.0000000 0.00083900 0.00000000 0.00000000 0.00000000 0.00000000 532.3000000 0.00673500 0.00000000 0.00000000 0.00000000 0.00000000 117.8000000 0.03572600 0.00000000 0.00000000 0.00000000 0.00000000 32.6600000 0.13863500 0.00000000 0.00000000 0.00000000 0.00000000 10.4800000 0.38539900 0.00000000 0.00000000 0.00000000 0.00000000 3.6680000 0.54768800 0.00000000 0.00000000 0.00000000 0.00000000 3.6680000 0.00000000 0.21340600 0.00000000 0.00000000 0.00000000 1.3540000 0.00000000 0.81469200 0.00000000 0.00000000 0.00000000 0.3890000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1502000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0524100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 6250.0000000 0.00079800 0.00000000 0.00000000 0.00000000 0.00000000 916.1000000 0.00641000 0.00000000 0.00000000 0.00000000 0.00000000 202.2000000 0.03429900 0.00000000 0.00000000 0.00000000 0.00000000 55.8300000 0.13548700 0.00000000 0.00000000 0.00000000 0.00000000 17.8600000 0.38853200 0.00000000 0.00000000 0.00000000 0.00000000 6.2530000 0.54775800 0.00000000 0.00000000 0.00000000 0.00000000 6.2530000 0.00000000 0.23264300 0.00000000 0.00000000 0.00000000 2.3120000 0.00000000 0.79721900 0.00000000 0.00000000 0.00000000 0.6824000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2604000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0894000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 15.4600000 0.01682200 0.00000000 0.00000000 3.4830000 0.10087800 0.00000000 0.00000000 1.0660000 0.33689500 0.00000000 0.00000000 0.3928000 0.67231700 0.00000000 0.00000000 0.1503000 0.00000000 1.00000000 0.00000000 0.0572200 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 9471.0000000 0.00077600 0.00000000 0.00000000 0.00000000 0.00000000 1398.0000000 0.00621800 0.00000000 0.00000000 0.00000000 0.00000000 307.5000000 0.03357500 0.00000000 0.00000000 0.00000000 0.00000000 84.5400000 0.13427800 0.00000000 0.00000000 0.00000000 0.00000000 26.9100000 0.39366800 0.00000000 0.00000000 0.00000000 0.00000000 9.4090000 0.54416900 0.00000000 0.00000000 0.00000000 0.00000000 9.4090000 0.00000000 0.24807500 0.00000000 0.00000000 0.00000000 3.5000000 0.00000000 0.78284400 0.00000000 0.00000000 0.00000000 1.0680000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4002000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1351000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 25.3700000 0.01629500 0.00000000 0.00000000 5.7760000 0.10209800 0.00000000 0.00000000 1.7870000 0.34022800 0.00000000 0.00000000 0.6577000 0.66826900 0.00000000 0.00000000 0.2480000 0.00000000 1.00000000 0.00000000 0.0910600 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 13520.0000000 0.00076000 0.00000000 0.00000000 0.00000000 0.00000000 1999.0000000 0.00607600 0.00000000 0.00000000 0.00000000 0.00000000 440.0000000 0.03284700 0.00000000 0.00000000 0.00000000 0.00000000 120.9000000 0.13239600 0.00000000 0.00000000 0.00000000 0.00000000 38.4700000 0.39326100 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.54633900 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.00000000 0.25203600 0.00000000 0.00000000 0.00000000 4.9930000 0.00000000 0.77938500 0.00000000 0.00000000 0.00000000 1.5690000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1923000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 35.9100000 0.01691600 0.00000000 0.00000000 8.4800000 0.10220000 0.00000000 0.00000000 2.7060000 0.33813400 0.00000000 0.00000000 0.9921000 0.66928100 0.00000000 0.00000000 0.3727000 0.00000000 1.00000000 0.00000000 0.1346000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 18050.0000000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 2660.0000000 0.00606600 0.00000000 0.00000000 0.00000000 0.00000000 585.7000000 0.03278200 0.00000000 0.00000000 0.00000000 0.00000000 160.9000000 0.13260900 0.00000000 0.00000000 0.00000000 0.00000000 51.1600000 0.39683900 0.00000000 0.00000000 0.00000000 0.00000000 17.9000000 0.54257200 0.00000000 0.00000000 0.00000000 0.00000000 17.9000000 0.00000000 0.26249000 0.00000000 0.00000000 0.00000000 6.6390000 0.00000000 0.76982800 0.00000000 0.00000000 0.00000000 2.0770000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.7736000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2558000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.8300000 0.01635800 0.00000000 0.00000000 11.4900000 0.10645300 0.00000000 0.00000000 3.6090000 0.34930200 0.00000000 0.00000000 1.3210000 0.65718300 0.00000000 0.00000000 0.4821000 0.00000000 1.00000000 0.00000000 0.1651000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 23340.0000000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 3431.0000000 0.00608100 0.00000000 0.00000000 0.00000000 0.00000000 757.7000000 0.03263600 0.00000000 0.00000000 0.00000000 0.00000000 209.2000000 0.13170400 0.00000000 0.00000000 0.00000000 0.00000000 66.7300000 0.39624000 0.00000000 0.00000000 0.00000000 0.00000000 23.3700000 0.54367200 0.00000000 0.00000000 0.00000000 0.00000000 23.3700000 0.00000000 0.26489300 0.00000000 0.00000000 0.00000000 8.6240000 0.00000000 0.76792500 0.00000000 0.00000000 0.00000000 2.6920000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.0090000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3312000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 65.6600000 0.01603700 0.00000000 0.00000000 15.2200000 0.10569700 0.00000000 0.00000000 4.7880000 0.35022700 0.00000000 0.00000000 1.7320000 0.65819500 0.00000000 0.00000000 0.6206000 0.00000000 1.00000000 0.00000000 0.2070000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 28660.0000000 0.00076700 0.00000000 0.00000000 0.00000000 0.00000000 4263.0000000 0.00606800 0.00000000 0.00000000 0.00000000 0.00000000 946.8000000 0.03247400 0.00000000 0.00000000 0.00000000 0.00000000 261.5000000 0.13146800 0.00000000 0.00000000 0.00000000 0.00000000 83.3400000 0.39772300 0.00000000 0.00000000 0.00000000 0.00000000 29.1700000 0.54249100 0.00000000 0.00000000 0.00000000 0.00000000 29.1700000 0.00000000 0.26906500 0.00000000 0.00000000 0.00000000 10.7600000 0.00000000 0.76412100 0.00000000 0.00000000 0.00000000 3.3430000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.2410000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4063000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 84.8400000 0.03615400 0.00000000 0.00000000 19.7100000 0.23950300 0.00000000 0.00000000 6.2190000 0.34921500 0.00000000 0.00000000 2.2110000 0.66283900 0.00000000 0.00000000 0.7853000 0.00000000 1.00000000 0.00000000 0.2566000 0.00000000 0.00000000 1.00000000 $Elements supported $H Li Be B C N O F Ne ergo-3.8/basis/Sadlej-pVTZ-J0000644000175000017500000003363413427502153012532 00000000000000$Basis = Sadlej-pVTZ-J {previously sad-J} $Elements supported $H C N O S $ $ REFERENCE P. F. Provasi, G. A. Aucar and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001) $ A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). $ A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991). $ ************************************************************************ a 1 $ HYDROGEN (10s,4p) -> [6s,4p] $ S-TYPE FUNCTIONS 10 6 0 64369.360000 0.4290D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9735.731200 0.3152D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1472.509000 0.00004345 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.713910 0.0003685 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.685014 0.004744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.094788 0.03714 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.158786 0.1561 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.325840 0.2850 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.102741 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.032400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 1.158800 1.00000000 0.00000000 0.00000000 0.00000000 0.325800 0.00000000 1.00000000 0.00000000 0.00000000 0.102700 0.00000000 0.00000000 1.00000000 0.00000000 0.032400 0.00000000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (14s,5p,4d) -> [9s,5p,4d] $ S-TYPE FUNCTIONS 14 9 0 10559364.0000 0.7243D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1576065.70000 0.5439D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 235239.830000 0.7599D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35111.339000 0.00006578 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5240.635300 0.0008644 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 782.204800 0.007289 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.350830 0.03624 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50.815942 0.1306 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.823562 0.3185 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.175776 0.4379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.418049 0.2150 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.511900 0.01366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.156590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.047900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 18.841800 0.009572 0.00000000 0.00000000 0.00000000 0.00000000 4.159240 0.05688 0.00000000 0.00000000 0.00000000 0.00000000 1.206710 0.1904 1.00000000 0.00000000 0.00000000 0.00000000 0.385540 0.3126 0.00000000 1.00000000 0.00000000 0.00000000 0.121940 0.000000 0.00000000 0.00000000 1.00000000 0.00000000 0.038568 0.000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.206710 1.00000000 0.00000000 0.00000000 0.00000000 0.385540 0.00000000 1.00000000 0.00000000 0.00000000 0.121940 0.00000000 0.00000000 1.00000000 0.00000000 0.038658 0.00000000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (14s,5p,2d) -> [9s,5p,4d] $ S-TYPE FUNCTIONS 14 9 0 15986424.0000 0.64613D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2398773.90000 0.4664D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 359937.660000 0.6681D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54008.894000 0.00005595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8104.071600 0.0007481 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1216.021500 0.006131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 277.234280 0.03202 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76.904023 0.1176 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.874419 0.2934 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.346767 0.4510 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.579794 0.2422 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.739610 0.01667 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.222617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.067006 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 26.868987 0.01025 0.00000000 0.00000000 0.00000000 0.00000000 5.991227 0.06293 0.00000000 0.00000000 0.00000000 0.00000000 1.750842 0.2029 1.00000000 0.00000000 0.00000000 0.00000000 0.560511 0.3292 0.00000000 1.00000000 0.00000000 0.00000000 0.175948 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.055231 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.750842 1.00000000 0.00000000 0.00000000 0.00000000 0.560511 0.00000000 1.00000000 0.00000000 0.00000000 0.175948 0.00000000 0.00000000 1.00000000 0.00000000 0.055231 0.00000000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (14s,5p,4d) -> [9s,5p,4d] $ S-TYPE FUNCTIONS 14 9 0 21041985.0000 0.6340D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3157022.00000 0.4746D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 473661.950000 0.6562D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71065.594000 0.00005664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10662.285000 0.0007370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1599.709700 0.006210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 364.725260 0.03108 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103.651790 0.1157 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.905805 0.3012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.287469 0.4453 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.756805 0.2421 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.004271 0.01646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.300686 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.090030 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 34.856463 0.01170 0.00000000 0.00000000 0.00000000 0.00000000 7.843131 0.07193 0.00000000 0.00000000 0.00000000 0.00000000 2.306249 0.2251 1.00000000 0.00000000 0.00000000 0.00000000 0.723164 0.3590 0.00000000 1.00000000 0.00000000 0.00000000 0.214882 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.063850 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.306200 1.00000000 0.00000000 0.00000000 0.00000000 0.723200 0.00000000 1.00000000 0.00000000 0.00000000 0.214900 0.00000000 0.00000000 1.00000000 0.00000000 0.063900 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (17s,10p,6d) -> [9s,7p,6d] $ S-TYPE FUNCTIONS 17 9 0 255547377.0000 0.1678D-07 -0.4654D-08 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35889284.00000 0.1332D-06 -0.3655D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5040320.700000 0.2069D-05 -0.5736D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 707866.8100000 0.00001879 -0.5162D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99413.40000000 0.0002739 -0.00007591 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13961.70000000 0.002435 -0.0006702 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3169.90000000 0.01231 -0.003451 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 902.46000000 0.04909 -0.01382 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 297.16000000 0.1509 -0.04600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.70200000 0.3319 -0.1127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.15500000 0.4085 -0.2054 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.10800000 0.1856 -0.09117 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.57050000 0.01241 0.5311 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.14270000 -0.001590 0.5853 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43400000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15700000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05680000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 7 0 495.04000000 0.003123 -0.0007635 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 117.22000000 0.02425 -0.005903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.50700000 0.1061 -0.02676 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.91000000 0.2830 -0.07236 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.50450000 0.4394 -0.1225 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.24330000 0.3139 -0.07018 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77620000 0.04541 0.2614 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.29190000 0.0 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10290000 0.0 0.0 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03630000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 5.4885000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0640000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.7762000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2919000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1029000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0363000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/Huz-IIsu20000644000175000017500000004005313427502153011770 00000000000000$Basis = Huz-IIsu2 $decontracted s-functions and 2 added sharp s-functions to the Huz-II basisset $Elements supported $H C N O F P S $ $ REFERENCE $ a 1 $ HYDROGEN (7s,1p) -> [7s,1p] $ S-TYPE FUNCTIONS 7 7 0 1488.63279398 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 223.794899794 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 33.64440000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 5.05796000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 1.14680000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.32114400 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.10130900 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.65000000 1.0 a 6 $ CARBON (11s,5p,1d) -> [11s,4p,1d] $ S-TYPE FUNCTIONS 11 11 0 187436.1376990 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 28191.97210970 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 4240.30980000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 637.77827000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 146.74534000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 42.53142800 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 14.18480400 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 5.17569430 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.00725310 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.49677422 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15348718 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 18.09914400 0.014760512 0.00000000 0.00000000 0.00000000 3.97691450 0.091649350 0.00000000 0.00000000 0.00000000 1.14507680 0.000000000 1.00000000 0.00000000 0.00000000 0.36188831 0.000000000 0.00000000 1.00000000 0.00000000 0.11460548 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 7 $ NITROGEN (11s,5p,1d) -> [11s,4p,1d] $ S-TYPE FUNCTIONS 11 11 0 266003.0928380 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 40030.93066240 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 6024.27360000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 906.59577000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 208.44780000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 60.10368300 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 19.97334800 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 7.33419850 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.89381940 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.70806350 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21581223 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 26.36260900 0.014901061 0.00000000 0.00000000 0.00000000 5.87773430 0.093338245 0.00000000 0.00000000 0.00000000 1.71678920 0.000000000 1.00000000 0.00000000 0.00000000 0.54594357 0.000000000 0.00000000 1.00000000 0.00000000 0.16994634 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (11s,5p,1d) -> [11s,4p,1d] $ S-TYPE FUNCTIONS 11 11 0 354626.6856560 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 53417.06373840 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 8046.15900000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 1211.98490000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 279.52491000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 80.93299600 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 26.93427000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 9.83933200 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.83403740 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.95681143 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.28899604 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 34.90661400 0.015617689 0.00000000 0.00000000 0.00000000 7.84656390 0.098281028 0.00000000 0.00000000 0.00000000 2.30498550 0.000000000 1.00000000 0.00000000 0.00000000 0.72205670 0.000000000 0.00000000 1.00000000 0.00000000 0.21525878 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 9 $ FLUORINE (11s,5p,1d) -> [11s,4p,1d] $ S-TYPE FUNCTIONS 11 11 0 451592.0611770 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 68054.87720450 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 10255.86300000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 1545.55750000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 357.06977000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 103.63143000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 34.50261600 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 12.54609500 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.83183280 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.23312350 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.36996157 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 44.60800700 0.016248533 0.00000000 0.00000000 0.00000000 10.09667300 0.102196150 0.00000000 0.00000000 0.00000000 2.98488130 0.000000000 1.00000000 0.00000000 0.00000000 0.93222839 0.000000000 0.00000000 1.00000000 0.00000000 0.27221117 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.000000000 a 15 $ PHOSPHORUS (13s,7p,2d) -> [13s,6p,2d] $ S-TYPE FUNCTIONS 13 13 0 1564119.688470 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 236349.2025120 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 35713.98400000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 5396.62770000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1249.70930000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 359.93426000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 119.17126000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 43.98355800 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 17.62667400 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 5.42009030 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 2.07387300 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.42642466 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 0.00000000 0.15187254 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 $ P-TYPE FUNCTIONS 7 6 0 212.86586000 0.012776106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.60019500 0.087688413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.51553800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47557110 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.04415270 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52179721 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15064449 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.40000000 1.00000000 0.0000000 0.35000000 0.00000000 1.0000000 a 16 $ SULFUR (13s,7p,2d) -> [13s,6p,2d] $ S-TYPE FUNCTIONS 13 13 0 1564119.688470 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 236349.2025120 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 35713.98400000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 5396.62770000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1249.70930000 0.000000000 0.00000000 0.00000000 0.000000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 359.93426000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 119.17126000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 43.98355800 0.00000000 0.00000000 0.000000000 0.00000000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 0.00000000 17.62667400 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.00000000 5.42009030 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.00000000 2.07387300 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.00000000 0.42642466 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 0.00000000 0.15187254 0.00000000 0.000000000 0.00000000 0.00000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 1.00000000 $ P-TYPE FUNCTIONS 7 6 0 212.86586000 0.012776106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.60019500 0.087688413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.51553800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47557110 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.04415270 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52179721 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15064449 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.60000000 1.00000000 0.00000000 0.40000000 0.00000000 1.00000000 ergo-3.8/basis/RoosAugDZANO0000644000175000017500000004204313427502153012445 00000000000000! Basis =Roos Augmented Double Zeta ANO !Elements References !-------- ---------- !H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77, ! 291 (1990). !Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79, ! 419 (1991). !Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos, ! Theor. Chim. Acta, 92, 149 (1995). a 1 ! HYDROGEN (8s,4p) -> [3s,2p] ! s functions 8 3 0 188.6144500 0.9639000000E-03 -0.1311900000E-02 0.2422400000E-02 28.27659600 0.7492000000E-02 -0.1034510000E-01 0.2033820000E-01 6.424830000 0.3759540000E-01 -0.5049530000E-01 0.8963940000E-01 1.815041000 0.1433950000 -0.2073855000 0.4422907000 0.5910630000 0.3486363000 -0.4350885000 0.5757144000 0.2121490000 0.4382974000 -0.2472970000E-01 -0.9802890000 0.7989100000E-01 0.1651066000 0.3225260000 -0.6721538000 0.2796200000E-01 0.2102290000E-01 0.7072754000 1.141768500 ! p functions 4 2 0 2.305000000 0.1127902000 -0.2108688000 0.8067500000 0.4185075000 -0.5943796000 0.2823620000 0.4700077000 0.8968890000E-01 0.9882700000E-01 0.1826260000 0.8611634000 a 6 ! CARBON (14s,9p,4d) -> [4s,3p,2d] ! s functions 14 4 0 50557.50100 0.5530000000E-04 -0.1200000000E-04 0.1190000000E-04 -0.1560000000E-04 7524.785600 0.4343000000E-03 -0.9400000000E-04 0.9270000000E-04 -0.1140000000E-03 1694.327600 0.2315900000E-02 -0.5028000000E-03 0.4989000000E-03 -0.6731000000E-03 472.8227900 0.9872900000E-02 -0.2147600000E-02 0.2118000000E-02 -0.2532300000E-02 151.7107500 0.3521950000E-01 -0.7794200000E-02 0.7778400000E-02 -0.1090030000E-01 53.91874600 0.1041938000 -0.2376340000E-01 0.2363280000E-01 -0.2778070000E-01 20.65931100 0.2412741000 -0.6002350000E-01 0.6163060000E-01 -0.9587130000E-01 8.383976000 0.3840174000 -0.1153985000 0.1189680000 -0.1247806000 3.577015000 0.3082371000 -0.1539009000 0.1880621000 -0.3932460000 1.547118000 0.6830550000E-01 -0.1459460000E-01 -0.5403040000E-01 0.6796004000 0.6130130000 0.7782000000E-03 0.3895849000 -0.9814137000 1.197869000 0.2460680000 0.9905000000E-03 0.5397291000 -0.1096758000 -1.897952000 0.9908700000E-01 -0.8930000000E-04 0.1884060000 0.8847356000 -0.4461400000E-02 0.3468000000E-01 0.4710000000E-04 0.2585750000E-01 0.2964983000 1.014214800 ! p functions 9 3 0 83.33315500 0.1224100000E-02 -0.1144400000E-02 0.1466900000E-02 19.55761100 0.9438900000E-02 -0.8979600000E-02 0.1445530000E-01 6.080365000 0.4177440000E-01 -0.3784560000E-01 0.4663730000E-01 2.179317000 0.1318330000 -0.1292708000 0.2366537000 0.8651500000 0.2789119000 -0.3784022000 0.6088734000 0.3619440000 0.3668663000 -0.2692137000 -0.3917793000 0.1547400000 0.2790591000 0.2917542000 -0.8700229000 0.6542900000E-01 0.1380481000 0.5436698000 0.4200505000 0.2290000000E-01 0.3419500000E-01 0.2628308000 0.5799497000 ! d functions 4 2 0 1.900000000 0.9873120000E-01 -0.1455013000 0.6650000000 0.4529661000 -0.5076809000 0.2327500000 0.4362457000 -0.1015630000 0.8146300000E-01 0.2719250000 0.9251922000 a 7 ! NITROGEN (14s,9p,4d) -> [4s,3p,2d] ! s functions 14 4 0 74761.71500 0.5020000000E-04 -0.1120000000E-04 0.9700000000E-05 -0.1210000000E-04 11123.65400 0.3946000000E-03 -0.8780000000E-04 0.7650000000E-04 -0.9030000000E-04 2512.685700 0.2088500000E-02 -0.4667000000E-03 0.4048000000E-03 -0.5179000000E-03 703.7772900 0.8907900000E-02 -0.1993100000E-02 0.1739800000E-02 -0.2004600000E-02 225.4787900 0.3208840000E-01 -0.7303300000E-02 0.6345600000E-02 -0.8360000000E-02 79.61581000 0.9744740000E-01 -0.2282590000E-01 0.2014050000E-01 -0.2274400000E-01 30.23728300 0.2317895000 -0.5922070000E-01 0.5240310000E-01 -0.7448660000E-01 12.26362200 0.3776911000 -0.1156121000 0.1066517000 -0.1108600000 5.265086000 0.3187917000 -0.1565083000 0.1583388000 -0.2983389000 2.333471000 0.8237820000E-01 -0.2310580000E-01 -0.5005100000E-02 0.3212822000 0.9018560000 0.2790500000E-02 0.3756476000 -0.8418720000 1.171029800 0.3583360000 0.2465000000E-03 0.5457653000 -0.1590563000 -0.8649562000 0.1410930000 -0.2890000000E-04 0.2103543000 0.5912026000 -1.223793000 0.4938300000E-01 0.9700000000E-05 0.1278950000E-01 0.5766053000 1.444580500 ! p functions 9 3 0 126.6665700 0.1142300000E-02 -0.9565000000E-03 0.1420100000E-02 29.83738900 0.8959100000E-02 -0.7576300000E-02 0.1254390000E-01 9.394038000 0.4053750000E-01 -0.3369470000E-01 0.5099130000E-01 3.405104000 0.1294901000 -0.1133437000 0.2057118000 1.350000000 0.2767808000 -0.3055498000 0.5452041000 0.5576960000 0.3688889000 -0.2733953000 -0.1522542000 0.2324490000 0.2934619000 0.2019252000 -0.8377166000 0.9426400000E-01 0.1284683000 0.4925344000 0.4965950000E-01 0.3299200000E-01 0.3905860000E-01 0.4098012000 0.7459441000 ! d functions 4 2 0 2.750000000 0.1205306800 -0.1733321000 0.9625000000 0.5076068500 -0.4739903000 0.3368750000 0.4453955600 0.3678810000E-01 0.1179060000 0.1587691700 0.8931612600 a 8 ! OXYGEN (14s,9p,4d) -> [4s,3p,2d] ! s functions 14 4 0 105374.9500 0.4590000000E-04 -0.1050000000E-04 0.9000000000E-05 -0.1090000000E-04 15679.24000 0.3607000000E-03 -0.8250000000E-04 0.7050000000E-04 -0.8220000000E-04 3534.544700 0.1919800000E-02 -0.4412000000E-03 0.3757000000E-03 -0.4675000000E-03 987.3651600 0.8206700000E-02 -0.1886400000E-02 0.1614600000E-02 -0.1846500000E-02 315.9787500 0.2972570000E-01 -0.6954000000E-02 0.5934000000E-02 -0.7558500000E-02 111.6542800 0.9045580000E-01 -0.2172080000E-01 0.1878660000E-01 -0.2108680000E-01 42.69945100 0.2174054000 -0.5685130000E-01 0.4946830000E-01 -0.6675110000E-01 17.39559600 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000 7.438309000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000 3.222862000 0.9675050000E-01 -0.3338000000E-01 0.9367000000E-03 0.2097137000 1.253877000 0.2567400000E-02 0.3655068000 -0.8224251000 1.203480700 0.4951550000 0.1374600000E-02 0.5520031000 -0.1017902000 -0.6774694000 0.1916650000 -0.1410000000E-03 0.2236393000 0.4253939000 -1.429884000 0.6708300000E-01 0.6830000000E-04 0.6574500000E-02 0.6877028000 1.489106800 ! p functions 9 3 0 200.0000000 0.8933000000E-03 -0.8384000000E-03 0.1261800000E-02 46.53336700 0.7369000000E-02 -0.6849100000E-02 0.1116280000E-01 14.62180900 0.3493920000E-01 -0.3285050000E-01 0.5183160000E-01 5.313064000 0.1152985000 -0.1100060000 0.1978845000 2.102525000 0.2583231000 -0.3135263000 0.5707652000 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000 0.3375970000 0.3238789000 0.2217243000 -0.8982077000 0.1288920000 0.1467989000 0.5622616000 0.2666643000 0.4511200000E-01 0.3361270000E-01 0.3013251000 0.6258994000 ! d functions 4 2 0 3.750000000 0.1284934000 -0.2182055000 1.312500000 0.5211884000 -0.4817695000 0.4593750000 0.4345784000 0.1357595000 0.1607810000 0.1457409000 0.8297734000 a 25 ! MANGANESE (21s,15p,10d,6f) -> [6s,5p,4d,2f] ! s functions 21 6 0 3960805.000 0.8700000000E-05 -0.2600000000E-05 0.1000000000E-05 -0.2000000000E-06 0.4000000000E-06 -0.7000000000E-06 593115.5000 0.6800000000E-04 -0.2050000000E-04 0.7500000000E-05 -0.1800000000E-05 0.2800000000E-05 -0.5800000000E-05 134976.8000 0.3574000000E-03 -0.1078000000E-03 0.3960000000E-04 -0.9400000000E-05 0.1420000000E-04 -0.2880000000E-04 38230.67000 0.1507100000E-02 -0.4553000000E-03 0.1675000000E-03 -0.3980000000E-04 0.6220000000E-04 -0.1299000000E-03 12471.54000 0.5457600000E-02 -0.1655200000E-02 0.6084000000E-03 -0.1445000000E-03 0.2166000000E-03 -0.4351000000E-03 4501.743000 0.1749970000E-01 -0.5357600000E-02 0.1974400000E-02 -0.4699000000E-03 0.7407000000E-03 -0.1559000000E-02 1755.212000 0.4993510000E-01 -0.1565660000E-01 0.5775300000E-02 -0.1371200000E-02 0.2033700000E-02 -0.4042100000E-02 727.3039000 0.1238807000 -0.4095100000E-01 0.1523350000E-01 -0.3632200000E-02 0.5803300000E-02 -0.1236980000E-01 316.3678000 0.2504969000 -0.9287230000E-01 0.3492020000E-01 -0.8304900000E-02 0.1207350000E-01 -0.2356150000E-01 143.0098000 0.3589592000 -0.1684245000 0.6548770000E-01 -0.1572940000E-01 0.2604550000E-01 -0.5741360000E-01 66.21805000 0.2759017000 -0.1891878000 0.7702400000E-01 -0.1842520000E-01 0.2385160000E-01 -0.4110840000E-01 29.91896000 0.6596040000E-01 0.4616510000E-01 -0.1954550000E-01 0.4367300000E-02 0.4852900000E-02 -0.3230330000E-01 14.30318000 -0.1237200000E-02 0.5147184000 -0.3005826000 0.7696050000E-01 -0.1473013000 0.3776811000 6.839451000 0.1956300000E-02 0.5041849000 -0.4562535000 0.1210388000 -0.1459495000 0.2609431000 3.012374000 -0.9071000000E-03 0.9186060000E-01 0.1202727000 -0.3966160000E-01 -0.3547160000E-01 -0.5012000000E-02 1.418808000 0.3975000000E-03 -0.2587000000E-02 0.7281293000 -0.2631384000 0.7785170000 -2.432652000 0.6236240000 -0.1593000000E-03 0.2308000000E-02 0.4032453000 -0.2629456000 -0.8070840000E-01 2.704484700 0.1340980000 0.6830000000E-04 -0.5992000000E-03 0.1779610000E-01 0.4329907000 -2.046530000 -0.1886359000 0.6554800000E-01 -0.6470000000E-04 0.5684000000E-03 -0.1018190000E-01 0.5464339000 1.230539600 -1.984475000 0.2958400000E-01 0.3130000000E-04 -0.2737000000E-03 0.4003700000E-02 0.1906748000 0.5446708000 1.810692300 0.1183400000E-01 -0.7900000000E-05 0.6890000000E-04 -0.9240000000E-03 -0.2215000000E-03 0.8868420000E-01 -0.1521510000 ! p functions 15 5 0 7048.271000 0.1784000000E-03 -0.6390000000E-04 0.1760000000E-04 -0.3520000000E-04 0.3830000000E-04 1669.678000 0.1566800000E-02 -0.5610000000E-03 0.1560000000E-03 -0.3059000000E-03 0.3235000000E-03 541.8571000 0.8715400000E-02 -0.3146500000E-02 0.8697000000E-03 -0.1736100000E-02 0.1886200000E-02 206.4295000 0.3571610000E-01 -0.1303980000E-01 0.3632800000E-02 -0.7122100000E-02 0.7529700000E-02 86.89334000 0.1112153000 -0.4192160000E-01 0.1162420000E-01 -0.2325950000E-01 0.2535640000E-01 39.06309000 0.2516051000 -0.9857340000E-01 0.2770210000E-01 -0.5418060000E-01 0.5694880000E-01 18.24725000 0.3812308000 -0.1596252000 0.4470710000E-01 -0.9199500000E-01 0.1035302000 8.741289000 0.3102902000 -0.1150729000 0.3304800000E-01 -0.6717710000E-01 0.7872650000E-01 4.119332000 0.8812070000E-01 0.1770515000 -0.6260660000E-01 0.1377723000 -0.1922694000 1.914804000 0.3599000000E-02 0.4773779000 -0.1610873000 0.4688822000 -0.6913723000 0.8578930000 0.1452100000E-02 0.4126450000 -0.1769052000 0.1020817000 0.6148777000 0.3549500000 -0.3342000000E-03 0.9948660000E-01 0.1209127000 -1.045961000 0.9207736000 0.1419800000 0.2060000000E-03 -0.1597800000E-02 0.6442919000 -0.6945110000E-01 -1.515377000 0.5679200000E-01 -0.9730000000E-04 0.2678300000E-02 0.3582730000 0.6881997000 0.3682492000 0.2271700000E-01 0.3030000000E-04 -0.7155000000E-03 0.1972490000E-01 0.1821433000 0.7016079000 ! d functions 10 4 0 199.8357000 0.8689000000E-03 -0.6141000000E-03 0.1245300000E-02 -0.1443500000E-02 59.72176000 0.7405500000E-02 -0.5172300000E-02 0.1084020000E-01 -0.1243060000E-01 22.74772000 0.3343540000E-01 -0.2375470000E-01 0.4918380000E-01 -0.5807330000E-01 9.565003000 0.1022231000 -0.7263280000E-01 0.1600817000 -0.1953527000 4.285499000 0.2176382000 -0.1584041000 0.3201419000 -0.3745566000 1.950975000 0.3138865000 -0.2022489000 0.2665074000 0.4875240000E-01 0.8727960000 0.3226514000 -0.1223759000 -0.2815251000 0.7802224000 0.3756210000 0.2489774000 0.1954530000 -0.5757098000 -0.1124107000 0.1480090000 0.1155548000 0.3978832000 -0.7034260000E-01 -1.104248000 0.5920400000E-01 0.3978050000E-01 0.5143697000 0.6737332000 0.9709894000 ! f functions 6 2 0 9.541300000 0.3498520000E-01 -0.8024420000E-01 3.781800000 0.1597661000 -0.3483093000 1.499000000 0.3964869000 -0.4783902000 0.5941000000 0.4551561000 0.2256018000 0.2355000000 0.2397760000 0.5299708000 0.9330000000E-01 0.5663870000E-01 0.1921441000 ergo-3.8/basis/NQvD0000755000175000017500000017515313427502153011116 00000000000000$Basis = NqVD $ $ REFERENCE $ K.~Faegri, Technical Report, Department of Chemistry, $ University of Oslo, 1994. $ a 1 2 0.201529638D+00 0.821230D+00 0.133249963D+01 0.274403D+00 a 1 3 0.151376392D+00 0.647676D+00 0.681289259D+00 0.407885D+00 0.450036251D+01 0.704756D-01 a 1 4 0.121949668D+00 -0.501107D+00 0.444538199D+00 -0.478319D+00 0.196225853D+01 -0.137965D+00 0.130107118D+02 -0.196822D-01 a 1 5 0.103072419D+00 -0.385457D+00 0.327230425D+00 -0.503041D+00 0.116466271D+01 -0.201897D+00 0.512357525D+01 -0.450211D-01 0.340613445D+02 -0.602520D-02 a 1 6 0.900589387D-01 -0.297387D+00 0.259020928D+00 -0.497724D+00 0.801968251D+00 -0.255927D+00 0.284277215D+01 -0.750662D-01 0.125102024D+02 -0.152069D-01 0.834248045D+02 -0.198374D-02 a 1 7 0.799257907D-01 -0.226735D+00 0.212382661D+00 -0.473072D+00 0.592527486D+00 -0.300705D+00 0.181866375D+01 -0.108960D+00 0.642137909D+01 -0.284207D-01 0.282322958D+02 -0.556376D-02 0.188804781D+03 -0.718089D-03 a 1 8 0.717117438D-01 0.170613D+00 0.178561560D+00 0.436009D+00 0.459602093D+00 0.334738D+00 0.127235312D+01 0.144436D+00 0.389932041D+01 0.451978D-01 0.137769008D+02 0.111808D-01 0.604942229D+02 0.215089D-02 0.400975276D+03 0.279289D-03 a 1 9 0.658223831D-01 -0.131822D+00 0.155175796D+00 -0.392219D+00 0.371859478D+00 -0.351833D+00 0.939085534D+00 -0.177806D+00 0.256206661D+01 -0.657295D-01 0.779302524D+01 -0.196039D-01 0.276633701D+02 -0.476224D-02 0.123676699D+03 -0.893455D-03 0.836694131D+03 -0.112248D-03 a 1 10 0.607056806D-01 0.100419D+00 0.135914803D+00 0.343354D+00 0.305294594D+00 0.358099D+00 0.714273708D+00 0.210521D+00 0.178196874D+01 0.898925D-01 0.485020456D+01 0.310598D-01 0.148717321D+02 0.899044D-02 0.542452951D+02 0.212382D-02 0.255630484D+03 0.372317D-03 0.177633551D+04 0.439124D-04 a 2 2 0.532146954D+00 0.825590D+00 0.409776140D+01 0.283174D+00 a 2 3 0.382942516D+00 0.657218D+00 0.199894316D+01 0.409187D+00 0.136230977D+02 0.802627D-01 a 2 4 0.297578440D+00 -0.513015D+00 0.123994174D+01 -0.469981D+00 0.576890625D+01 -0.154909D+00 0.383548999D+02 -0.238143D-01 a 2 5 0.244598312D+00 -0.397509D+00 0.874135332D+00 -0.487426D+00 0.331856718D+01 -0.220743D+00 0.147643251D+02 -0.548483D-01 0.980778983D+02 -0.758026D-02 a 2 6 0.208947547D+00 -0.307847D+00 0.667069841D+00 -0.478022D+00 0.221242301D+01 -0.272006D+00 0.799111398D+01 -0.909818D-01 0.351740478D+02 -0.195239D-01 0.234063716D+03 -0.258630D-02 a 2 7 0.183373995D+00 -0.239096D+00 0.536662852D+00 -0.453136D+00 0.161048371D+01 -0.308372D+00 0.509130328D+01 -0.127651D+00 0.180736637D+02 -0.359192D-01 0.794213832D+02 -0.720167D-02 0.529191615D+03 -0.938066D-03 a 2 8 0.164441946D+00 -0.187403D+00 0.449482376D+00 -0.420776D+00 0.124834553D+01 -0.331402D+00 0.359265080D+01 -0.161098D+00 0.111308075D+02 -0.550920D-01 0.394222327D+02 -0.141073D-01 0.173612448D+03 -0.273777D-02 0.116087011D+04 -0.352737D-03 a 2 9 0.148903731D+00 -0.145825D+00 0.383750333D+00 -0.383194D+00 0.997488234D+00 -0.344693D+00 0.266199800D+01 -0.191798D+00 0.745770639D+01 -0.769753D-01 0.228597833D+02 -0.237075D-01 0.804726377D+02 -0.585054D-02 0.351919761D+03 -0.113069D-02 0.233338169D+04 -0.147079D-03 a 2 10 0.138273516D+00 -0.118464D+00 0.341256198D+00 -0.349949D+00 0.843607762D+00 -0.347884D+00 0.212573913D+01 -0.213587D+00 0.553149286D+01 -0.965382D-01 0.153166910D+02 -0.341545D-01 0.467012634D+02 -0.995668D-02 0.163942641D+03 -0.242141D-02 0.719530946D+03 -0.465967D-03 0.485105755D+04 -0.594387D-04 a 3 4 0.477366840D-01 -0.285400D-01 0.105156239D+01 -0.658507D+00 0.517765495D+01 -0.397268D+00 0.348677162D+02 -0.738070D-01 a 3 5 0.476421604D-01 0.161200D-01 0.836351751D+00 0.522210D+00 0.330263476D+01 0.460241D+00 0.150548166D+02 0.142226D+00 0.999620246D+02 0.211813D-01 a 3 6 0.477946367D-01 0.100079D-01 0.705582745D+00 0.416056D+00 0.240573853D+01 0.480217D+00 0.890268180D+01 0.202353D+00 0.394022120D+02 0.478584D-01 0.261831794D+03 0.651617D-02 a 3 7 0.301298301D-01 0.105002D-01 0.749638071D-01 -0.249884D-01 0.731749156D+00 -0.425502D+00 0.248149047D+01 -0.472448D+00 0.916205571D+01 -0.196615D+00 0.405283542D+02 -0.462962D-01 0.269326244D+03 -0.629100D-02 a 3 8 0.281255523D-01 0.550348D-02 0.724996492D-01 -0.147228D-01 0.632637426D+00 -0.340352D+00 0.192900577D+01 -0.471689D+00 0.621029399D+01 -0.246039D+00 0.222187846D+02 -0.769738D-01 0.977078826D+02 -0.160460D-01 0.650451930D+03 -0.211070D-02 a 3 9 0.280410332D-01 0.319556D-02 0.734083866D-01 -0.978915D-02 0.565488009D+00 -0.276543D+00 0.159000320D+01 -0.454538D+00 0.463027208D+01 -0.281654D+00 0.144516771D+02 -0.107847D+00 0.511790623D+02 -0.290919D-01 0.224882748D+03 -0.575255D-02 0.149884989D+04 -0.746882D-03 a 3 10 0.284495781D-01 -0.765004D-03 0.757647598D-01 0.396891D-02 0.446275821D+00 0.160530D+00 0.108346840D+01 0.384553D+00 0.270904274D+01 0.341182D+00 0.721790308D+01 0.181790D+00 0.210189697D+02 0.681295D-01 0.702998905D+02 0.190541D-01 0.292976537D+03 0.401499D-02 0.185945662D+04 0.560925D-03 a 3 11 0.281913946D-01 -0.226901D-03 0.751941847D-01 -0.829189D-03 0.317450770D+00 -0.598147D-01 0.720147690D+00 -0.290702D+00 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0.343236D-02 0.250780234D+00 -0.102856D-01 0.975505230D+00 -0.194467D+00 0.231180650D+01 -0.387276D+00 0.557247239D+01 -0.315355D+00 0.140495874D+02 -0.163522D+00 0.377768345D+02 -0.636288D-01 0.111796668D+03 -0.198122D-01 0.380253020D+03 -0.506918D-02 0.160705674D+04 -0.102453D-02 0.103179290D+05 -0.139989D-03 a 4 13 0.404426487D-01 -0.169197D-05 0.981456071D-01 -0.745023D-04 0.243233439D+00 0.165160D-02 0.723309920D+00 0.934115D-01 0.162565008D+01 0.323040D+00 0.376090539D+01 0.363607D+00 0.913588231D+01 0.227033D+00 0.234610216D+02 0.101095D+00 0.650395698D+02 0.352318D-01 0.200614331D+03 0.101156D-01 0.719090608D+03 0.240119D-02 0.324942325D+04 0.445696D-03 0.226925302D+05 0.540676D-04 a 5 4 2 0.190054685D+00 -0.329850D-01 0.166944075D+00 0.808688D+00 0.338022888D+01 -0.663273D+00 0.917744926D+00 0.330681D+00 0.160067379D+02 -0.387597D+00 0.106927184D+03 -0.692653D-01 a 5 5 2 0.190437565D+00 0.202719D-01 0.168201102D+00 0.808560D+00 0.274606685D+01 0.534244D+00 0.924330386D+00 0.330806D+00 0.104477930D+02 0.449139D+00 0.469072390D+02 0.132941D+00 0.311169409D+03 0.193162D-01 a 5 5 3 0.189700265D+00 0.202825D-01 0.124327666D+00 0.632636D+00 0.274102168D+01 0.533932D+00 0.518834942D+00 0.455202D+00 0.104335547D+02 0.449387D+00 0.257788994D+01 0.106360D+00 0.468449476D+02 0.133095D+00 0.310757208D+03 0.193420D-01 a 5 6 3 0.117754590D+00 0.172006D-01 0.123351854D+00 0.632836D+00 0.362200072D+00 -0.510737D-01 0.518309073D+00 0.456282D+00 0.291536138D+01 -0.544915D+00 0.257619144D+01 0.105868D+00 0.110675437D+02 -0.432103D+00 0.496573239D+02 -0.124574D+00 0.329523396D+03 -0.180106D-01 a 5 7 3 0.107825472D+00 0.947958D-02 0.123181056D+00 0.631685D+00 0.338211477D+00 -0.307854D-01 0.517782968D+00 0.457433D+00 0.245148049D+01 -0.443472D+00 0.257481105D+01 0.106141D+00 0.806858346D+01 -0.461700D+00 0.292996807D+02 -0.181741D+00 0.129236043D+03 -0.412352D-01 0.859102189D+03 -0.555070D-02 a 5 8 3 0.105811427D+00 -0.569049D-02 0.123155643D+00 0.631365D+00 0.336086579D+00 0.207858D-01 0.517692054D+00 0.457740D+00 0.214699405D+01 0.362589D+00 0.257468545D+01 0.106217D+00 0.636156606D+01 0.464162D+00 0.200854334D+02 0.229349D+00 0.714520412D+02 0.685532D-01 0.314046286D+03 0.140624D-01 0.209111704D+04 0.184068D-02 a 5 7 4 0.107398949D+00 0.948528D-02 0.953769785D-01 -0.479657D+00 0.336896124D+00 -0.307345D-01 0.336124448D+00 -0.504861D+00 0.245006402D+01 -0.443382D+00 0.123930644D+01 -0.198193D+00 0.806488267D+01 -0.461785D+00 0.599647961D+01 -0.355067D-01 0.292878735D+02 -0.181803D+00 0.129184215D+03 -0.412521D-01 0.858756651D+03 -0.555310D-02 a 5 8 4 0.105356394D+00 -0.570554D-02 0.953766268D-01 -0.479541D+00 0.334675122D+00 0.207708D-01 0.336284054D+00 -0.505027D+00 0.214617045D+01 0.362590D+00 0.123982358D+01 -0.198183D+00 0.636003390D+01 0.464172D+00 0.599703302D+01 -0.355188D-01 0.200810254D+02 0.229371D+00 0.714348462D+02 0.685662D-01 0.313968896D+03 0.140658D-01 0.209059836D+04 0.184112D-02 a 5 9 4 0.104347080D+00 0.353278D-02 0.953783914D-01 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0.191402977D+01 -0.276050D+00 0.882380307D+00 -0.199545D+00 0.489974659D+01 -0.426448D+00 0.247552753D+01 -0.688960D-01 0.129246065D+02 -0.275543D+00 0.803632202D+01 -0.170961D-01 0.362124746D+02 -0.114579D+00 0.338958041D+02 -0.255566D-02 0.111287527D+03 -0.357290D-01 0.393119298D+03 -0.883169D-02 0.172731849D+04 -0.170103D-02 0.115232356D+05 -0.219409D-03 a 5 12 7 0.723509459D-01 -0.723688D-03 0.530963927D-01 -0.166124D+00 0.183935241D+00 0.243384D-02 0.134841756D+00 -0.409625D+00 0.460221823D+00 -0.112614D-01 0.340909830D+00 -0.371308D+00 0.158498834D+01 -0.186647D+00 0.883560908D+00 -0.199209D+00 0.368790474D+01 -0.382089D+00 0.247853200D+01 -0.688034D-01 0.877384270D+01 -0.319707D+00 0.804779083D+01 -0.170653D-01 0.219602212D+02 -0.166812D+00 0.339484927D+02 -0.254939D-02 0.588407130D+02 -0.649714D-01 0.173812849D+03 -0.202521D-01 0.590584497D+03 -0.518930D-02 0.249486663D+04 -0.104962D-02 0.160177049D+05 -0.143445D-03 a 5 13 7 0.680875117D-01 -0.112047D-03 0.530728617D-01 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0.834522409D+00 -0.438297D+00 0.249318590D+01 0.282864D-01 0.244306589D+01 -0.364525D+00 0.859000885D+01 0.282355D+00 0.711672613D+01 -0.173244D+00 0.216761958D+02 0.424361D+00 0.231763823D+02 -0.458939D-01 0.564808665D+02 0.269778D+00 0.997965779D+02 -0.655517D-02 0.157420276D+03 0.109192D+00 0.483304119D+03 0.335092D-01 0.170709694D+04 0.823259D-02 0.750074634D+04 0.158337D-02 0.500413570D+05 0.204129D-03 a 10 12 6 0.331079557D+00 0.977393D-03 0.266213819D+00 -0.241820D+00 0.903734441D+00 -0.226925D-02 0.834400861D+00 -0.438352D+00 0.234620958D+01 0.191444D-01 0.244311931D+01 -0.364576D+00 0.757365792D+01 0.223067D+00 0.711767569D+01 -0.173231D+00 0.180479161D+02 0.402089D+00 0.231800145D+02 -0.458836D-01 0.440495757D+02 0.301656D+00 0.998107537D+02 -0.655365D-02 0.113562930D+03 0.141023D+00 0.315050815D+03 0.499902D-01 0.966116020D+03 0.144822D-01 0.341152366D+04 0.349344D-02 0.149899094D+05 0.667409D-03 0.100044487D+06 0.859700D-04 a 10 11 7 0.347042675D+00 0.161595D-02 0.222950142D+00 0.175654D+00 0.967133523D+00 -0.467227D-02 0.643322164D+00 0.383608D+00 0.249706877D+01 0.283541D-01 0.174780858D+01 0.377684D+00 0.859505044D+01 0.282558D+00 0.464285241D+01 0.229458D+00 0.216891152D+02 0.424321D+00 0.129053375D+02 0.846887D-01 0.565151441D+02 0.269652D+00 0.411809782D+02 0.195440D-01 0.157522908D+03 0.109119D+00 0.174994689D+03 0.257916D-02 0.483627645D+03 0.334823D-01 0.170823988D+04 0.822577D-02 0.750576823D+04 0.158204D-02 0.500748665D+05 0.203958D-03 a 10 12 7 0.331479839D+00 0.982139D-03 0.222939208D+00 0.175687D+00 0.905317898D+00 -0.228598D-02 0.643470629D+00 0.383704D+00 0.234983093D+01 0.192486D-01 0.174829037D+01 0.377626D+00 0.758479833D+01 0.223657D+00 0.464339291D+01 0.229396D+00 0.180795448D+02 0.402215D+00 0.129051836D+02 0.846857D-01 0.441353247D+02 0.301302D+00 0.411802154D+02 0.195449D-01 0.113795217D+03 0.140735D+00 0.174993510D+03 0.257920D-02 0.315693686D+03 0.498711D-01 0.968085056D+03 0.144461D-01 0.341847421D+04 0.348461D-02 0.150204395D+05 0.665714D-03 0.100248213D+06 0.857515D-04 a 10 13 7 0.302276460D+00 0.102724D-03 0.222913328D+00 0.175718D+00 0.790033483D+00 0.932644D-03 0.643687022D+00 0.383904D+00 0.201201849D+01 0.452269D-02 0.174944532D+01 0.377643D+00 0.528374166D+01 0.100870D+00 0.464673653D+01 0.229250D+00 0.119342117D+02 0.331526D+00 0.129128138D+02 0.846103D-01 0.274000871D+02 0.362793D+00 0.412002414D+02 0.195299D-01 0.656825860D+02 0.216744D+00 0.175076170D+03 0.257716D-02 0.166496379D+03 0.928208D-01 0.454393132D+03 0.319589D-01 0.137010462D+04 0.930089D-02 0.475218416D+04 0.228108D-02 0.204865380D+05 0.446628D-03 0.134097427D+06 0.591868D-04 a 10 13 8 0.302644368D+00 0.107607D-03 0.191945437D+00 0.128019D+00 0.791493814D+00 0.916548D-03 0.517510865D+00 0.329933D+00 0.201631075D+01 0.462390D-02 0.132199609D+01 0.371209D+00 0.530332292D+01 0.101696D+00 0.328622742D+01 0.269159D+00 0.119708980D+02 0.332008D+00 0.827443658D+01 0.127257D+00 0.274784148D+02 0.362353D+00 0.225023678D+02 0.395497D-01 0.658686570D+02 0.216224D+00 0.706634044D+02 0.837822D-02 0.166975633D+03 0.925378D-01 0.298568871D+03 0.104098D-02 0.455749388D+03 0.318504D-01 0.137447997D+04 0.926650D-02 0.476879828D+04 0.227179D-02 0.205663609D+05 0.444586D-03 0.134683192D+06 0.588759D-04 a 10 14 8 0.282549395D+00 0.874245D-04 0.191955723D+00 0.128074D+00 0.711919020D+00 -0.153451D-02 0.517711391D+00 0.330087D+00 0.174457042D+01 0.118171D-03 0.132272642D+01 0.371210D+00 0.407360111D+01 -0.544807D-01 0.328784647D+01 0.269037D+00 0.956000869D+01 -0.274575D+00 0.827713068D+01 0.127192D+00 0.214995750D+02 -0.373464D+00 0.225077265D+02 0.395354D-01 0.495420318D+02 -0.257875D+00 0.706798492D+02 0.837515D-02 0.118996200D+03 -0.123743D+00 0.298639645D+03 0.104056D-02 0.302042362D+03 -0.475257D-01 0.824984707D+03 -0.155804D-01 0.248473770D+04 -0.444833D-02 0.858625426D+04 -0.108762D-02 0.367726759D+05 -0.214022D-03 0.238577285D+06 -0.287158D-04 a 10 14 9 0.281217069D+00 0.101786D-03 0.119215803D+00 -0.368819D-01 0.707348567D+00 -0.158007D-02 0.297695204D+00 -0.203903D+00 0.173096405D+01 0.354205D-03 0.720619092D+00 -0.338909D+00 0.402582517D+01 -0.533591D-01 0.171667928D+01 -0.333191D+00 0.950835549D+01 -0.273879D+00 0.406443097D+01 -0.223899D+00 0.214226335D+02 -0.374370D+00 0.991703921D+01 -0.100694D+00 0.494386971D+02 -0.258739D+00 0.263603285D+02 -0.309529D-01 0.118933934D+03 -0.124029D+00 0.810811612D+02 -0.662225D-02 0.302376375D+03 -0.475454D-01 0.336831356D+03 -0.839479D-03 0.827204495D+03 -0.155517D-01 0.249481320D+04 -0.443056D-02 0.862878007D+04 -0.108140D-02 0.369602510D+05 -0.212625D-03 0.239611539D+06 -0.285498D-04 ergo-3.8/basis/STO-3G0000755000175000017500000020107413427502153011212 00000000000000$Basis = STO-3G $Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $ Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Rh Rh Pd Ag Cd $ $ REFERENCE $ Elements Contraction References $ H - He: (3s) -> [1s] W.J. Hehre, R.F. Stewart and J.A. Pople, $ Li - Ne: (6s,3p) -> [2s,1p] J. Chem. Phys. 2657 (1969). $ Na - Ar: (9s,6p) -> [3s,2p] W.J. Hehre, R. Ditchfield, R.F. Stewart, $ J.A. Pople, J. Chem. Phys. 2769 (1970). $ K,Ca - : (12s,9p) -> [4s,3p] W.J. Pietro, B.A. Levy, W.J. Hehre and R.F. $ Ga - Kr Stewart, Inorg. Chem. 19, 2225 (1980). $ Sc - Zn: (12s,9p,3d) -> [4s,3p,1d] W.J. Pietro and W.J. Hehre, J. Comp. Chem. $ Y - Cd: (15s,12p,6d) -> [5s,4p,2d] 4, 241 (1983). $ A 1 $ HYDROGEN (3S) -> [1S] $ S-TYPE FUNCTIONS 3 1 0 3.4252509 0.15432897 0.6239137 0.53532814 0.1688554 0.44463454 A 2 $ HELIUM (3S) -> [1S] $ S-TYPE FUNCTIONS 3 1 0 6.3624214 0.15432897 1.1589230 0.53532814 0.3136498 0.44463454 A 3 $ LITHIUM (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 16.1195750 0.15432897 0.00000000 2.9362007 0.53532814 0.00000000 0.7946505 0.44463454 0.00000000 0.6362897 0.00000000 -0.09996723 0.1478601 0.00000000 0.39951283 0.0480887 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 0.6362897 0.15591627 0.1478601 0.60768372 0.0480887 0.39195739 A 4 $ BERYLLIUM (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 30.1678710 0.15432897 0.00000000 5.4951153 0.53532814 0.00000000 1.4871927 0.44463454 0.00000000 1.3148331 0.00000000 -0.09996723 0.3055389 0.00000000 0.39951283 0.0993707 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 1.3148331 0.15591627 0.3055389 0.60768372 0.0993707 0.39195739 A 5 $ BORON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 48.7911130 0.15432897 0.00000000 8.8873622 0.53532814 0.00000000 2.4052670 0.44463454 0.00000000 2.2369561 0.00000000 -0.09996723 0.5198205 0.00000000 0.39951283 0.1690618 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 2.2369561 0.15591627 0.5198205 0.60768372 0.1690618 0.39195739 A 6 $ CARBON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 71.6168370 0.15432897 0.00000000 13.0450960 0.53532814 0.00000000 3.5305122 0.44463454 0.00000000 2.9412494 0.00000000 -0.09996723 0.6834831 0.00000000 0.39951283 0.2222899 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 2.9412494 0.15591627 0.6834831 0.60768372 0.2222899 0.39195739 A 7 $ NITROGEN (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 99.1061690 0.15432897 0.00000000 18.0523120 0.53532814 0.00000000 4.8856602 0.44463454 0.00000000 3.7804559 0.00000000 -0.09996723 0.8784966 0.00000000 0.39951283 0.2857144 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 3.7804559 0.15591627 0.8784966 0.60768372 0.2857144 0.39195739 A 8 $ OXYGEN (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 130.7093200 0.15432897 0.00000000 23.8088610 0.53532814 0.00000000 6.4436083 0.44463454 0.00000000 5.0331513 0.00000000 -0.09996723 1.1695961 0.00000000 0.39951283 0.3803890 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 5.0331513 0.15591627 1.1695961 0.60768372 0.3803890 0.39195739 A 9 $ FLUORINE (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 166.6791300 0.15432897 0.00000000 30.3608120 0.53532814 0.00000000 8.2168207 0.44463454 0.00000000 6.4648032 0.00000000 -0.09996723 1.5022812 0.00000000 0.39951283 0.4885885 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 A 10 $ NEON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 6 2 0 207.0156100 0.15432897 0.00000000 37.7081510 0.53532814 0.00000000 10.2052970 0.44463454 0.00000000 8.2463151 0.00000000 -0.09996723 1.9162662 0.00000000 0.39951283 0.6232293 0.00000000 0.70011547 $ P-TYPE FUNCTIONS 3 1 0 8.2463151 0.15591627 1.9162662 0.60768372 0.6232293 0.39195739 A 11 $ SODIUM (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 250.7724000 0.15432900 0.00000000 0.00000000 45.6785100 0.53532800 0.00000000 0.00000000 12.3623900 0.44463500 0.00000000 0.00000000 12.0401900 0.00000000 -0.09996700 0.00000000 2.7978820 0.00000000 0.39951300 0.00000000 0.9099580 0.00000000 0.70011500 0.00000000 1.4787400 0.00000000 0.00000000 -0.21962000 0.4125650 0.00000000 0.00000000 0.22559500 0.1614750 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 12.0401900 0.15591600 0.00000000 2.7978820 0.60768400 0.00000000 0.9099580 0.39195700 0.00000000 1.4787400 0.00000000 0.01058800 0.4125650 0.00000000 0.59516700 0.1614750 0.00000000 0.46200100 A 12 $ MAGNESIUM (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 299.2374000 0.15432900 0.00000000 0.00000000 54.5064700 0.53532800 0.00000000 0.00000000 14.7515800 0.44463500 0.00000000 0.00000000 15.1218200 0.00000000 -0.09996700 0.00000000 3.5139870 0.00000000 0.39951300 0.00000000 1.1428570 0.00000000 0.70011500 0.00000000 1.3954480 0.00000000 0.00000000 -0.21962000 0.3893260 0.00000000 0.00000000 0.22559500 0.1523800 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 15.1218200 0.15591600 0.00000000 3.5139870 0.60768400 0.00000000 1.1428570 0.39195700 0.00000000 1.3954480 0.00000000 0.01058800 0.3893260 0.00000000 0.59516700 0.1523800 0.00000000 0.46200100 A 13 $ ALUMINUM (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 351.4215000 0.15432900 0.00000000 0.00000000 64.0118600 0.53532800 0.00000000 0.00000000 17.3241100 0.44463500 0.00000000 0.00000000 18.8994000 0.00000000 -0.09996700 0.00000000 4.3918130 0.00000000 0.39951300 0.00000000 1.4283540 0.00000000 0.70011500 0.00000000 1.3954480 0.00000000 0.00000000 -0.21962000 0.3893260 0.00000000 0.00000000 0.22559500 0.1523800 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 18.8994000 0.15591600 0.00000000 4.3918130 0.60768400 0.00000000 1.4283540 0.39195700 0.00000000 1.3954480 0.00000000 0.01058800 0.3893260 0.00000000 0.59516700 0.1523800 0.00000000 0.46200100 A 14 $ SILICON (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 407.7974000 0.15432900 0.00000000 0.00000000 74.2808000 0.53532800 0.00000000 0.00000000 20.1033800 0.44463500 0.00000000 0.00000000 23.1936600 0.00000000 -0.09996700 0.00000000 5.3896990 0.00000000 0.39951300 0.00000000 1.7529010 0.00000000 0.70011500 0.00000000 1.4787400 0.00000000 0.00000000 -0.21962000 0.4125650 0.00000000 0.00000000 0.22559500 0.1614750 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 23.1936600 0.15591600 0.00000000 5.3896990 0.60768400 0.00000000 1.7529010 0.39195700 0.00000000 1.4787400 0.00000000 0.01058800 0.4125650 0.00000000 0.59516700 0.1614750 0.00000000 0.46200100 A 15 $ PHOSPHORUS (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 468.3655000 0.15432900 0.00000000 0.00000000 85.3133400 0.53532800 0.00000000 0.00000000 23.0892300 0.44463500 0.00000000 0.00000000 28.0326500 0.00000000 -0.09996700 0.00000000 6.5141730 0.00000000 0.39951300 0.00000000 2.1186150 0.00000000 0.70011500 0.00000000 1.7431030 0.00000000 0.00000000 -0.21962000 0.4863210 0.00000000 0.00000000 0.22559500 0.1903430 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 28.0326500 0.15591600 0.00000000 6.5141730 0.60768400 0.00000000 2.1186150 0.39195700 0.00000000 1.7431030 0.00000000 0.01058800 0.4863210 0.00000000 0.59516700 0.1903430 0.00000000 0.46200100 A 16 $ SULFUR (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 533.1256000 0.15432900 0.00000000 0.00000000 97.1094800 0.53532800 0.00000000 0.00000000 26.2816200 0.44463500 0.00000000 0.00000000 33.3297500 0.00000000 -0.09996700 0.00000000 7.7451060 0.00000000 0.39951300 0.00000000 2.5189530 0.00000000 0.70011500 0.00000000 2.0291940 0.00000000 0.00000000 -0.21962000 0.5661400 0.00000000 0.00000000 0.22559500 0.2215830 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 33.3297500 0.15591600 0.00000000 7.7451060 0.60768400 0.00000000 2.5189530 0.39195700 0.00000000 2.0291940 0.00000000 0.01058800 0.5661400 0.00000000 0.59516700 0.2215830 0.00000000 0.46200100 A 17 $ CHLORINE (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 601.3455000 0.15432900 0.00000000 0.00000000 109.5358000 0.53532800 0.00000000 0.00000000 29.6448100 0.44463500 0.00000000 0.00000000 38.9604300 0.00000000 -0.09996700 0.00000000 9.0535500 0.00000000 0.39951300 0.00000000 2.9445010 0.00000000 0.70011500 0.00000000 2.1293860 0.00000000 0.00000000 -0.21962000 0.5940930 0.00000000 0.00000000 0.22559500 0.2325240 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 38.9604300 0.15591600 0.00000000 9.0535500 0.60768400 0.00000000 2.9445010 0.39195700 0.00000000 2.1293860 0.00000000 0.01058800 0.5940930 0.00000000 0.59516700 0.2325240 0.00000000 0.46200100 A 18 $ ARGON (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 9 3 0 674.4463000 0.15432900 0.00000000 0.00000000 122.8512000 0.53532800 0.00000000 0.00000000 33.2485000 0.44463500 0.00000000 0.00000000 45.1642500 0.00000000 -0.09996700 0.00000000 10.4951800 0.00000000 0.39951300 0.00000000 3.4133660 0.00000000 0.70011500 0.00000000 2.6213660 0.00000000 0.00000000 -0.21962000 0.7313540 0.00000000 0.00000000 0.22559500 0.2862470 0.00000000 0.00000000 0.90039800 $ P-TYPE FUNCTIONS 6 2 0 45.1642500 0.15591600 0.00000000 10.4951800 0.60768400 0.00000000 3.4133660 0.39195700 0.00000000 2.6213660 0.00000000 0.01058800 0.7313540 0.00000000 0.59516700 0.2862470 0.00000000 0.46200100 A 19 $ POTASSIUM (12S,9P) -> [4S,3P] $ S-TYPE FUNCTIONS 12 4 0 771.5104000 0.15432897 0.00000000 0.00000000 0.00000000 140.5315000 0.53532814 0.00000000 0.00000000 0.00000000 38.0333300 0.44463454 0.00000000 0.00000000 0.00000000 52.4020400 0.00000000 -0.09996723 0.00000000 0.00000000 12.1771100 0.00000000 0.39951283 0.00000000 0.00000000 3.9603730 0.00000000 0.70011547 0.00000000 0.00000000 3.6515840 0.00000000 0.00000000 -0.21962037 0.00000000 0.1018780 0.00000000 0.00000000 0.22559543 0.00000000 0.3987450 0.00000000 0.00000000 0.90039843 0.00000000 0.5039820 0.00000000 0.00000000 0.00000000 -0.30884412 0.1860010 0.00000000 0.00000000 0.00000000 0.01960641 0.0821401 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 52.4020400 0.15591628 0.00000000 0.00000000 12.1771100 0.60768372 0.00000000 0.00000000 3.9603730 0.39195739 0.00000000 0.00000000 3.6515840 0.00000000 0.01058760 0.00000000 0.1018780 0.00000000 0.59516701 0.00000000 0.3987450 0.00000000 0.46200101 0.00000000 0.5039820 0.00000000 0.00000000 -0.12154686 0.1860010 0.00000000 0.00000000 0.57152276 0.0821401 0.00000000 0.00000000 0.54989495 A 20 $ CALCIUM (12S,9P) -> [4S,3P] $ S-TYPE FUNCTIONS 12 4 0 854.0324951 0.15432897 0.00000000 0.00000000 0.00000000 155.5630851 0.53532814 0.00000000 0.00000000 0.00000000 42.1014418 0.44463454 0.00000000 0.00000000 0.00000000 59.5602994 0.00000000 -0.09996723 0.00000000 0.00000000 13.8405327 0.00000000 0.39951283 0.00000000 0.00000000 4.5013708 0.00000000 0.70011547 0.00000000 0.00000000 4.3747063 0.00000000 0.00000000 -0.21962037 0.00000000 1.2205319 0.00000000 0.00000000 0.22559543 0.00000000 0.4777079 0.00000000 0.00000000 0.90039843 0.00000000 0.4558490 0.00000000 0.00000000 0.00000000 -0.30884412 0.1682369 0.00000000 0.00000000 0.00000000 0.01960641 0.0742952 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 59.5602994 0.15591628 0.00000000 0.00000000 13.8405327 0.60768372 0.00000000 0.00000000 4.5013708 0.39195739 0.00000000 0.00000000 4.3747063 0.00000000 0.01058760 0.00000000 1.2205319 0.00000000 0.59516701 0.00000000 0.4777079 0.00000000 0.46200101 0.00000000 0.4558490 0.00000000 0.00000000 -0.12154686 0.1682369 0.00000000 0.00000000 0.57152276 0.0742952 0.00000000 0.00000000 0.54989495 a 21 $ SCANDIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 941.6624250 0.15432897 0.00000000 0.00000000 0.00000000 171.5249862 0.53532814 0.00000000 0.00000000 0.00000000 46.4213552 0.44463454 0.00000000 0.00000000 0.00000000 67.1766877 0.00000000 -0.09996723 0.00000000 0.00000000 15.6104175 0.00000000 0.39951283 0.00000000 0.00000000 5.0769923 0.00000000 0.70011547 0.00000000 0.00000000 4.6981592 0.00000000 0.00000000 -0.22776350 0.00000000 1.4330883 0.00000000 0.00000000 0.21754360 0.00000000 0.5529300 0.00000000 0.00000000 0.91667696 0.00000000 0.6309328 0.00000000 0.00000000 0.00000000 -0.30884412 0.2328539 0.00000000 0.00000000 0.00000000 0.01960641 0.1028307 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 67.1766877 0.15591628 0.00000000 0.00000000 15.6104175 0.60768372 0.00000000 0.00000000 5.0769923 0.39195739 0.00000000 0.00000000 4.6981592 0.00000000 0.00495151 0.00000000 1.4330883 0.00000000 0.57776647 0.00000000 0.5529300 0.00000000 0.48464604 0.00000000 0.6309328 0.00000000 0.00000000 -0.12154686 0.2328539 0.00000000 0.00000000 0.57152276 0.1028307 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 0.5517001 0.21976795 0.1682861 0.65554736 0.0649300 0.28657326 a 22 $ TITANIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1033.5712450 0.15432897 0.00000000 0.00000000 0.00000000 188.2662926 0.53532814 0.00000000 0.00000000 0.00000000 50.9522060 0.44463454 0.00000000 0.00000000 0.00000000 75.2512046 0.00000000 -0.09996723 0.00000000 0.00000000 17.4867616 0.00000000 0.39951283 0.00000000 0.00000000 5.6872376 0.00000000 0.70011547 0.00000000 0.00000000 5.3955355 0.00000000 0.00000000 -0.22776350 0.00000000 1.6458103 0.00000000 0.00000000 0.21754360 0.00000000 0.6350048 0.00000000 0.00000000 0.91667696 0.00000000 0.7122640 0.00000000 0.00000000 0.00000000 -0.30884412 0.2628702 0.00000000 0.00000000 0.00000000 0.01960641 0.1160863 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 75.2512046 0.15591628 0.00000000 0.00000000 17.4867616 0.60768372 0.00000000 0.00000000 5.6872376 0.39195739 0.00000000 0.00000000 5.3955355 0.00000000 0.00495151 0.00000000 1.6458103 0.00000000 0.57776647 0.00000000 0.6350048 0.00000000 0.48464604 0.00000000 0.7122640 0.00000000 0.00000000 -0.12154686 0.2628702 0.00000000 0.00000000 0.57152276 0.1160863 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 1.6459812 0.21976795 0.5020767 0.65554736 0.1937168 0.28657326 a 23 $ VANADIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1130.7625170 0.15432897 0.00000000 0.00000000 0.00000000 205.9698041 0.53532814 0.00000000 0.00000000 0.00000000 55.7434671 0.44463454 0.00000000 0.00000000 0.00000000 83.7838501 0.00000000 -0.09996723 0.00000000 0.00000000 19.4695649 0.00000000 0.39951283 0.00000000 0.00000000 6.3321068 0.00000000 0.70011547 0.00000000 0.00000000 6.1411513 0.00000000 0.00000000 -0.22776350 0.00000000 1.8732469 0.00000000 0.00000000 0.21754360 0.00000000 0.7227569 0.00000000 0.00000000 0.91667696 0.00000000 0.7122640 0.00000000 0.00000000 0.00000000 -0.30884412 0.2628702 0.00000000 0.00000000 0.00000000 0.01960641 0.1160863 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 83.7838501 0.15591628 0.00000000 0.00000000 19.4695649 0.60768372 0.00000000 0.00000000 6.3321068 0.39195739 0.00000000 0.00000000 6.1411513 0.00000000 0.00495151 0.00000000 1.8732469 0.00000000 0.57776647 0.00000000 0.7227569 0.00000000 0.48464604 0.00000000 0.7122640 0.00000000 0.00000000 -0.12154686 0.2628702 0.00000000 0.00000000 0.57152276 0.1160863 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 2.9648179 0.21976795 0.9043640 0.65554736 0.3489317 0.28657326 a 24 $ CHROMIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1232.3204500 0.15432897 0.00000000 0.00000000 0.00000000 224.4687082 0.53532814 0.00000000 0.00000000 0.00000000 60.7499925 0.44463454 0.00000000 0.00000000 0.00000000 92.7746242 0.00000000 -0.09996723 0.00000000 0.00000000 21.5588275 0.00000000 0.39951283 0.00000000 0.00000000 7.0115998 0.00000000 0.70011547 0.00000000 0.00000000 6.8994881 0.00000000 0.00000000 -0.22776350 0.00000000 2.1045638 0.00000000 0.00000000 0.21754360 0.00000000 0.8120061 0.00000000 0.00000000 0.91667696 0.00000000 0.7547781 0.00000000 0.00000000 0.00000000 -0.30884412 0.2785606 0.00000000 0.00000000 0.00000000 0.01960641 0.1230153 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 92.7746242 0.15591628 0.00000000 0.00000000 21.5588275 0.60768372 0.00000000 0.00000000 7.0115998 0.39195739 0.00000000 0.00000000 6.8994881 0.00000000 0.00495151 0.00000000 2.1045638 0.00000000 0.57776647 0.00000000 0.8120061 0.00000000 0.48464604 0.00000000 0.7547781 0.00000000 0.00000000 -0.12154686 0.2785606 0.00000000 0.00000000 0.57152276 0.1230153 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 4.2414792 0.21976795 1.2937864 0.65554736 0.4991830 0.28657326 a 25 $ MANGANESE (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1337.1532660 0.15432897 0.00000000 0.00000000 0.00000000 243.5641365 0.53532814 0.00000000 0.00000000 0.00000000 65.9179606 0.44463454 0.00000000 0.00000000 0.00000000 102.0220021 0.00000000 -0.09996723 0.00000000 0.00000000 23.7077192 0.00000000 0.39951283 0.00000000 0.00000000 7.7104861 0.00000000 0.70011547 0.00000000 0.00000000 7.7019609 0.00000000 0.00000000 -0.22776350 0.00000000 2.3493436 0.00000000 0.00000000 0.21754360 0.00000000 0.9064498 0.00000000 0.00000000 0.91667696 0.00000000 0.6709823 0.00000000 0.00000000 0.00000000 -0.30884412 0.2476347 0.00000000 0.00000000 0.00000000 0.01960641 0.1093581 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 102.0220021 0.15591628 0.00000000 0.00000000 23.7077192 0.60768372 0.00000000 0.00000000 7.7104861 0.39195739 0.00000000 0.00000000 7.7019609 0.00000000 0.00495151 0.00000000 2.3493436 0.00000000 0.57776647 0.00000000 0.9064498 0.00000000 0.48464604 0.00000000 0.6709823 0.00000000 0.00000000 -0.12154686 0.2476347 0.00000000 0.00000000 0.57152276 0.1093581 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 5.4269505 0.21976795 1.6553929 0.65554736 0.6387020 0.28657326 a 26 $ IRON (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1447.4004110 0.15432897 0.00000000 0.00000000 0.00000000 263.6457916 0.53532814 0.00000000 0.00000000 0.00000000 71.3528402 0.44463454 0.00000000 0.00000000 0.00000000 111.9194891 0.00000000 -0.09996723 0.00000000 0.00000000 26.0076824 0.00000000 0.39951283 0.00000000 0.00000000 8.4585055 0.00000000 0.70011547 0.00000000 0.00000000 8.5485698 0.00000000 0.00000000 -0.22776350 0.00000000 2.6075863 0.00000000 0.00000000 0.21754360 0.00000000 1.0060878 0.00000000 0.00000000 0.91667696 0.00000000 0.5921157 0.00000000 0.00000000 0.00000000 -0.30884412 0.2185279 0.00000000 0.00000000 0.00000000 0.01960641 0.0965042 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 111.9194891 0.15591628 0.00000000 0.00000000 26.0076824 0.60768372 0.00000000 0.00000000 8.4585055 0.39195739 0.00000000 0.00000000 8.5485698 0.00000000 0.00495151 0.00000000 2.6075863 0.00000000 0.57776647 0.00000000 1.0060878 0.00000000 0.48464604 0.00000000 0.5921157 0.00000000 0.00000000 -0.12154686 0.2185279 0.00000000 0.00000000 0.57152276 0.0965042 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 6.4118035 0.21976795 1.9558044 0.65554736 0.7546102 0.28657326 a 27 $ COBALT (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1557.2987040 0.15432897 0.00000000 0.00000000 0.00000000 283.6639029 0.53532814 0.00000000 0.00000000 0.00000000 76.7705223 0.44463454 0.00000000 0.00000000 0.00000000 121.8344741 0.00000000 -0.09996723 0.00000000 0.00000000 28.3117116 0.00000000 0.39951283 0.00000000 0.00000000 9.2078473 0.00000000 0.70011547 0.00000000 0.00000000 9.4808517 0.00000000 0.00000000 -0.22776350 0.00000000 2.8919620 0.00000000 0.00000000 0.21754360 0.00000000 1.1158088 0.00000000 0.00000000 0.91667696 0.00000000 0.5921157 0.00000000 0.00000000 0.00000000 -0.30884412 0.2185279 0.00000000 0.00000000 0.00000000 0.01960641 0.0965042 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 121.8344741 0.15591628 0.00000000 0.00000000 28.3117116 0.60768372 0.00000000 0.00000000 9.2078473 0.39195739 0.00000000 0.00000000 9.4808517 0.00000000 0.00495151 0.00000000 2.8919620 0.00000000 0.57776647 0.00000000 1.1158088 0.00000000 0.48464604 0.00000000 0.5921157 0.00000000 0.00000000 -0.12154686 0.2185279 0.00000000 0.00000000 0.57152276 0.0965042 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 7.6645274 0.21976795 2.3379252 0.65554736 0.9020442 0.28657326 a 28 $ NICKEL (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1679.7710280 0.15432897 0.00000000 0.00000000 0.00000000 305.9723896 0.53532814 0.00000000 0.00000000 0.00000000 82.8080694 0.44463454 0.00000000 0.00000000 0.00000000 132.8588899 0.00000000 -0.09996723 0.00000000 0.00000000 30.8735488 0.00000000 0.39951283 0.00000000 0.00000000 10.0410363 0.00000000 0.70011547 0.00000000 0.00000000 10.3307434 0.00000000 0.00000000 -0.22776350 0.00000000 3.1512060 0.00000000 0.00000000 0.21754360 0.00000000 1.2158332 0.00000000 0.00000000 0.91667696 0.00000000 0.6309328 0.00000000 0.00000000 0.00000000 -0.30884412 0.2328539 0.00000000 0.00000000 0.00000000 0.01960641 0.1028307 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 132.8588899 0.15591628 0.00000000 0.00000000 30.8735488 0.60768372 0.00000000 0.00000000 10.0410363 0.39195739 0.00000000 0.00000000 10.3307434 0.00000000 0.00495151 0.00000000 3.1512060 0.00000000 0.57776647 0.00000000 1.2158332 0.00000000 0.48464604 0.00000000 0.6309328 0.00000000 0.00000000 -0.12154686 0.2328539 0.00000000 0.00000000 0.57152276 0.1028307 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 8.6277228 0.21976795 2.6317304 0.65554736 1.0154034 0.28657326 a 29 $ COPPER (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1801.8067300 0.15432897 0.00000000 0.00000000 0.00000000 328.2013450 0.53532814 0.00000000 0.00000000 0.00000000 88.8240923 0.44463454 0.00000000 0.00000000 0.00000000 144.1212184 0.00000000 -0.09996723 0.00000000 0.00000000 33.4906717 0.00000000 0.39951283 0.00000000 0.00000000 10.8922059 0.00000000 0.70011547 0.00000000 0.00000000 11.3077540 0.00000000 0.00000000 -0.22776350 0.00000000 3.4492254 0.00000000 0.00000000 0.21754360 0.00000000 1.3308184 0.00000000 0.00000000 0.91667696 0.00000000 0.6309328 0.00000000 0.00000000 0.00000000 -0.30884412 0.2328539 0.00000000 0.00000000 0.00000000 0.01960641 0.1028307 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 144.1212184 0.15591628 0.00000000 0.00000000 33.4906717 0.60768372 0.00000000 0.00000000 10.8922059 0.39195739 0.00000000 0.00000000 11.3077540 0.00000000 0.00495151 0.00000000 3.4492254 0.00000000 0.57776647 0.00000000 1.3308184 0.00000000 0.48464604 0.00000000 0.6309328 0.00000000 0.00000000 -0.12154686 0.2328539 0.00000000 0.00000000 0.57152276 0.1028307 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 9.6479119 0.21976795 2.9429207 0.65554736 1.1354703 0.28657326 a 30 $ ZINC (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 1929.4323010 0.15432897 0.00000000 0.00000000 0.00000000 351.4485021 0.53532814 0.00000000 0.00000000 0.00000000 95.1156802 0.44463454 0.00000000 0.00000000 0.00000000 155.8416755 0.00000000 -0.09996723 0.00000000 0.00000000 36.2142539 0.00000000 0.39951283 0.00000000 0.00000000 11.7779993 0.00000000 0.70011547 0.00000000 0.00000000 12.2815274 0.00000000 0.00000000 -0.22776350 0.00000000 3.7462573 0.00000000 0.00000000 0.21754360 0.00000000 1.4454225 0.00000000 0.00000000 0.91667696 0.00000000 0.8897139 0.00000000 0.00000000 0.00000000 -0.30884412 0.3283604 0.00000000 0.00000000 0.00000000 0.01960641 0.1450074 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 155.8416755 0.15591628 0.00000000 0.00000000 36.2142539 0.60768372 0.00000000 0.00000000 11.7779993 0.39195739 0.00000000 0.00000000 12.2815274 0.00000000 0.00495151 0.00000000 3.7462573 0.00000000 0.57776647 0.00000000 1.4454225 0.00000000 0.48464604 0.00000000 0.8897139 0.00000000 0.00000000 -0.12154686 0.3283604 0.00000000 0.00000000 0.57152276 0.1450074 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 10.9473708 0.21976795 3.3392970 0.65554736 1.2884046 0.28657326 a 31 $ GALLIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2061.4245320 0.15432897 0.00000000 0.00000000 0.00000000 375.4910517 0.53532814 0.00000000 0.00000000 0.00000000 101.6225324 0.44463454 0.00000000 0.00000000 0.00000000 167.7618680 0.00000000 -0.09996723 0.00000000 0.00000000 38.9842503 0.00000000 0.39951283 0.00000000 0.00000000 12.6788881 0.00000000 0.70011547 0.00000000 0.00000000 12.6150552 0.00000000 0.00000000 -0.22776350 0.00000000 3.8479939 0.00000000 0.00000000 0.21754360 0.00000000 1.4846757 0.00000000 0.00000000 0.91667696 0.00000000 0.7985244 0.00000000 0.00000000 0.00000000 -0.30884412 0.2947057 0.00000000 0.00000000 0.00000000 0.01960641 0.1301452 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 167.7618680 0.15591628 0.00000000 0.00000000 38.9842503 0.60768372 0.00000000 0.00000000 12.6788881 0.39195739 0.00000000 0.00000000 12.6150552 0.00000000 0.00495151 0.00000000 3.8479939 0.00000000 0.57776647 0.00000000 1.4846757 0.00000000 0.48464604 0.00000000 0.7985244 0.00000000 0.00000000 -0.12154686 0.2947057 0.00000000 0.00000000 0.57152276 0.1301452 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 12.6150552 0.21976795 3.8479939 0.65554736 1.4846757 0.28657326 a 32 $ GERMANIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2196.3842290 0.15432897 0.00000000 0.00000000 0.00000000 400.0741292 0.53532814 0.00000000 0.00000000 0.00000000 108.2756726 0.44463454 0.00000000 0.00000000 0.00000000 180.3890380 0.00000000 -0.09996723 0.00000000 0.00000000 41.9185330 0.00000000 0.39951283 0.00000000 0.00000000 13.6332079 0.00000000 0.70011547 0.00000000 0.00000000 14.1966562 0.00000000 0.00000000 -0.22776350 0.00000000 4.3304326 0.00000000 0.00000000 0.21754360 0.00000000 1.6708155 0.00000000 0.00000000 0.91667696 0.00000000 0.9858326 0.00000000 0.00000000 0.00000000 -0.30884412 0.3638342 0.00000000 0.00000000 0.00000000 0.01960641 0.1606730 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 180.3890380 0.15591628 0.00000000 0.00000000 41.9185330 0.60768372 0.00000000 0.00000000 13.6332079 0.39195739 0.00000000 0.00000000 14.1966562 0.00000000 0.00495151 0.00000000 4.3304326 0.00000000 0.57776647 0.00000000 1.6708155 0.00000000 0.48464604 0.00000000 0.9858326 0.00000000 0.00000000 -0.12154686 0.3638342 0.00000000 0.00000000 0.57152276 0.1606730 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 14.1966562 0.21976795 4.3304326 0.65554736 1.6708155 0.28657326 a 33 $ ARSENIC (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2337.0656730 0.15432897 0.00000000 0.00000000 0.00000000 425.6994298 0.53532814 0.00000000 0.00000000 0.00000000 115.2108790 0.44463454 0.00000000 0.00000000 0.00000000 193.1970535 0.00000000 -0.09996723 0.00000000 0.00000000 44.8948404 0.00000000 0.39951283 0.00000000 0.00000000 14.6011955 0.00000000 0.70011547 0.00000000 0.00000000 15.8716358 0.00000000 0.00000000 -0.22776350 0.00000000 4.8413548 0.00000000 0.00000000 0.21754360 0.00000000 1.8679452 0.00000000 0.00000000 0.91667696 0.00000000 1.1076815 0.00000000 0.00000000 0.00000000 -0.30884412 0.4088041 0.00000000 0.00000000 0.00000000 0.01960641 0.1805322 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 193.1970535 0.15591628 0.00000000 0.00000000 44.8948404 0.60768372 0.00000000 0.00000000 14.6011955 0.39195739 0.00000000 0.00000000 15.8716358 0.00000000 0.00495151 0.00000000 4.8413548 0.00000000 0.57776647 0.00000000 1.8679452 0.00000000 0.48464604 0.00000000 1.1076815 0.00000000 0.00000000 -0.12154686 0.4088041 0.00000000 0.00000000 0.57152276 0.1805322 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 15.8716358 0.21976795 4.8413548 0.65554736 1.8679452 0.28657326 a 34 $ SELENIUM (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2480.6268140 0.15432897 0.00000000 0.00000000 0.00000000 451.8492708 0.53532814 0.00000000 0.00000000 0.00000000 122.2880464 0.44463454 0.00000000 0.00000000 0.00000000 206.1578780 0.00000000 -0.09996723 0.00000000 0.00000000 47.9066573 0.00000000 0.39951283 0.00000000 0.00000000 15.5807318 0.00000000 0.70011547 0.00000000 0.00000000 17.6399941 0.00000000 0.00000000 -0.22776350 0.00000000 5.3807605 0.00000000 0.00000000 0.21754360 0.00000000 2.0760647 0.00000000 0.00000000 0.91667696 0.00000000 1.2146443 0.00000000 0.00000000 0.00000000 -0.30884412 0.4482801 0.00000000 0.00000000 0.00000000 0.01960641 0.1979652 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 206.1578780 0.15591628 0.00000000 0.00000000 47.9066573 0.60768372 0.00000000 0.00000000 15.5807318 0.39195739 0.00000000 0.00000000 17.6399941 0.00000000 0.00495151 0.00000000 5.3807605 0.00000000 0.57776647 0.00000000 2.0760647 0.00000000 0.48464604 0.00000000 1.2146443 0.00000000 0.00000000 -0.12154686 0.4482801 0.00000000 0.00000000 0.57152276 0.1979652 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 17.6399941 0.21976795 5.3807605 0.65554736 2.0760647 0.28657326 a 35 $ BROMINE (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2629.9974710 0.15432897 0.00000000 0.00000000 0.00000000 479.0573224 0.53532814 0.00000000 0.00000000 0.00000000 129.6516070 0.44463454 0.00000000 0.00000000 0.00000000 219.8350255 0.00000000 -0.09996723 0.00000000 0.00000000 51.0849322 0.00000000 0.39951283 0.00000000 0.00000000 16.6144055 0.00000000 0.70011547 0.00000000 0.00000000 19.5017311 0.00000000 0.00000000 -0.22776350 0.00000000 5.9486496 0.00000000 0.00000000 0.21754360 0.00000000 2.2951739 0.00000000 0.00000000 0.91667696 0.00000000 1.3960375 0.00000000 0.00000000 0.00000000 -0.30884412 0.5152256 0.00000000 0.00000000 0.00000000 0.01960641 0.2275291 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 219.8350255 0.15591628 0.00000000 0.00000000 51.0849322 0.60768372 0.00000000 0.00000000 16.6144055 0.39195739 0.00000000 0.00000000 19.5017311 0.00000000 0.00495151 0.00000000 5.9486496 0.00000000 0.57776647 0.00000000 2.2951739 0.00000000 0.48464604 0.00000000 1.3960375 0.00000000 0.00000000 -0.12154686 0.5152256 0.00000000 0.00000000 0.57152276 0.2275291 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 19.5017311 0.21976795 5.9486496 0.65554736 2.2951739 0.28657326 a 36 $ KRYPTON (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 12 4 0 2782.1600550 0.15432897 0.00000000 0.00000000 0.00000000 506.7739270 0.53532814 0.00000000 0.00000000 0.00000000 137.1528019 0.44463454 0.00000000 0.00000000 0.00000000 233.9514118 0.00000000 -0.09996723 0.00000000 0.00000000 54.3652768 0.00000000 0.39951283 0.00000000 0.00000000 17.6812753 0.00000000 0.70011547 0.00000000 0.00000000 21.4568467 0.00000000 0.00000000 -0.22776350 0.00000000 6.5450222 0.00000000 0.00000000 0.21754360 0.00000000 2.5252730 0.00000000 0.00000000 0.91667696 0.00000000 1.5900493 0.00000000 0.00000000 0.00000000 -0.30884412 0.5868282 0.00000000 0.00000000 0.00000000 0.01960641 0.2591495 0.00000000 0.00000000 0.00000000 1.13103444 $ P-TYPE FUNCTIONS 9 3 0 233.9514118 0.15591628 0.00000000 0.00000000 54.3652768 0.60768372 0.00000000 0.00000000 17.6812753 0.39195739 0.00000000 0.00000000 21.4568467 0.00000000 0.00495151 0.00000000 6.5450222 0.00000000 0.57776647 0.00000000 2.5252730 0.00000000 0.48464604 0.00000000 1.5900493 0.00000000 0.00000000 -0.12154686 0.5868282 0.00000000 0.00000000 0.57152276 0.2591495 0.00000000 0.00000000 0.54989495 $ D-TYPE FUNCTIONS 3 1 0 21.4568467 0.21976795 6.5450222 0.65554736 2.5252730 0.28657326 a 37 $ RUBIDIUM (15S,12P,3D) -> [5S,4P,1D] $ S-TYPE FUNCTIONS 15 5 0 2938.6015290 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 535.2699370 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 144.8649340 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 248.5070370 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 57.7476910 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 18.7813410 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 23.5053410 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 7.1698782 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 2.7663619 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.2477968 0.00000000 0.00000000 0.00000000 -0.30884412 0.00000000 0.8295784 0.00000000 0.00000000 0.00000000 0.01960641 0.00000000 0.3663506 0.00000000 0.00000000 0.00000000 1.13103444 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2622162 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1158255 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 248.5070370 0.15591628 0.00000000 0.00000000 0.00000000 57.7476910 0.60768372 0.00000000 0.00000000 0.00000000 18.7813410 0.39195739 0.00000000 0.00000000 0.00000000 23.5053410 0.00000000 0.00495151 0.00000000 0.00000000 7.1698782 0.00000000 0.57776647 0.00000000 0.00000000 2.7663619 0.00000000 0.48464604 0.00000000 0.00000000 2.2477968 0.00000000 0.00000000 -0.12154686 0.00000000 0.8295784 0.00000000 0.00000000 0.57152276 0.00000000 0.3663506 0.00000000 0.00000000 0.54989495 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 -0.34816915 0.2622162 0.00000000 0.00000000 0.00000000 0.62903237 0.1158255 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 3 1 0 23.5053410 0.21976795 7.1698782 0.65554736 2.7663619 0.28657326 a 38 $ STRONTIUM (15S,12P,3D) -> [5S,4P,1D] $ S-TYPE FUNCTIONS 15 5 0 3100.9839510 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 564.8480978 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 152.8699389 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 263.5019007 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 61.2321749 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 19.9146037 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 25.5788669 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 7.8023697 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.0103968 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.4610324 0.00000000 0.00000000 0.00000000 -0.30884412 0.00000000 0.9082757 0.00000000 0.00000000 0.00000000 0.01960641 0.00000000 0.4011041 0.00000000 0.00000000 0.00000000 1.13103444 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2353408 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1039542 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 263.5019007 0.15591628 0.00000000 0.00000000 0.00000000 61.2321749 0.60768372 0.00000000 0.00000000 0.00000000 19.9146037 0.39195739 0.00000000 0.00000000 0.00000000 25.5788669 0.00000000 0.00495151 0.00000000 0.00000000 7.8023697 0.00000000 0.57776647 0.00000000 0.00000000 3.0103968 0.00000000 0.48464604 0.00000000 0.00000000 2.4610324 0.00000000 0.00000000 -0.12154686 0.00000000 0.9082757 0.00000000 0.00000000 0.57152276 0.00000000 0.4011041 0.00000000 0.00000000 0.54989495 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 -0.34816915 0.2353408 0.00000000 0.00000000 0.00000000 0.62903237 0.1039542 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 3 1 0 25.5788669 0.21976795 7.8023697 0.65554736 3.0103968 0.28657326 a 39 $ YTTRIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3266.0268690 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 594.9108710 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 161.0060990 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 277.9377240 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 64.5867500 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 21.0056160 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 30.6713260 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 8.5572220 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.3492390 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.6676880 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 0.9845440 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.4347850 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.2074240 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.1116850 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.0493330 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 277.9377240 0.15591628 0.00000000 0.00000000 0.00000000 64.5867500 0.60768372 0.00000000 0.00000000 0.00000000 21.0056160 0.39195739 0.00000000 0.00000000 0.00000000 30.6713260 0.00000000 0.00495151 0.00000000 0.00000000 8.5572220 0.00000000 0.57776647 0.00000000 0.00000000 3.3492390 0.00000000 0.48464604 0.00000000 0.00000000 2.6676880 0.00000000 0.00000000 -0.12839276 0.00000000 0.9845440 0.00000000 0.00000000 0.58520476 0.00000000 0.4347850 0.00000000 0.00000000 0.54394420 0.00000000 0.2074240 0.00000000 0.00000000 0.00000000 -0.34816915 0.1116850 0.00000000 0.00000000 0.00000000 0.62903237 0.0493330 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 5.6600430 0.21976795 0.00000000 1.7747150 0.65554736 0.00000000 0.6912950 0.28657326 0.00000000 2.1282120 0.00000000 0.12506621 0.9625940 0.00000000 0.66867856 0.4728610 0.00000000 0.30524682 a 40 $ ZIRCONIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3435.3486770 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 625.7530498 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 169.3531958 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 293.7830292 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 68.2688580 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 22.2031514 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 30.7329310 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 9.3745235 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.6169826 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 2.8276078 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.1010558 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.4846875 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.8878302 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.3457165 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1521852 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 293.7830292 0.15591628 0.00000000 0.00000000 0.00000000 68.2688580 0.60768372 0.00000000 0.00000000 0.00000000 22.2031514 0.39195739 0.00000000 0.00000000 0.00000000 30.7329310 0.00000000 0.00495151 0.00000000 0.00000000 9.3745235 0.00000000 0.57776647 0.00000000 0.00000000 3.6169826 0.00000000 0.48464604 0.00000000 0.00000000 2.8276078 0.00000000 0.00000000 -0.12839276 0.00000000 1.1010558 0.00000000 0.00000000 0.58520476 0.00000000 0.4846875 0.00000000 0.00000000 0.54394420 0.00000000 0.8878302 0.00000000 0.00000000 0.00000000 -0.34816915 0.3457165 0.00000000 0.00000000 0.00000000 0.62903237 0.1521852 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 30.7329310 0.21976795 0.00000000 9.3745235 0.65554736 0.00000000 3.6169826 0.28657326 0.00000000 0.4869940 0.00000000 0.12506621 0.2622162 0.00000000 0.66867856 0.1158255 0.00000000 0.30524682 a 41 $ NIOBIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3610.7428640 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 657.7013201 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 177.9996445 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 310.0675728 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 72.0530357 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 23.4338835 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 33.0199786 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 10.0721459 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 3.8861470 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 3.1447984 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.2245682 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.5390579 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2622162 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1158255 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 310.0675728 0.15591628 0.00000000 0.00000000 0.00000000 72.0530357 0.60768372 0.00000000 0.00000000 0.00000000 23.4338835 0.39195739 0.00000000 0.00000000 0.00000000 33.0199786 0.00000000 0.00495151 0.00000000 0.00000000 10.0721459 0.00000000 0.57776647 0.00000000 0.00000000 3.8861470 0.00000000 0.48464604 0.00000000 0.00000000 3.1447984 0.00000000 0.00000000 -0.12839276 0.00000000 1.2245682 0.00000000 0.00000000 0.58520476 0.00000000 0.5390579 0.00000000 0.00000000 0.54394420 0.00000000 0.4869940 0.00000000 0.00000000 0.00000000 -0.34816915 0.2622162 0.00000000 0.00000000 0.00000000 0.62903237 0.1158255 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 33.0199786 0.21976795 0.00000000 10.0721459 0.65554736 0.00000000 3.8861470 0.28657326 0.00000000 1.3448789 0.00000000 0.12506621 0.5236889 0.00000000 0.66867856 0.2305291 0.00000000 0.30524682 a 42 $ MOLYBDENUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3788.6661150 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 690.1102623 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 186.7707691 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 326.4309567 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 75.8555342 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 24.6705740 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 35.4694813 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 10.8193223 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 4.1744309 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 3.4968952 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.3616729 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.5994117 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.5129625 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2761986 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1220018 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 326.4309567 0.15591628 0.00000000 0.00000000 0.00000000 75.8555342 0.60768372 0.00000000 0.00000000 0.00000000 24.6705740 0.39195739 0.00000000 0.00000000 0.00000000 35.4694813 0.00000000 0.00495151 0.00000000 0.00000000 10.8193223 0.00000000 0.57776647 0.00000000 0.00000000 4.1744309 0.00000000 0.48464604 0.00000000 0.00000000 3.4968952 0.00000000 0.00000000 -0.12839276 0.00000000 1.3616729 0.00000000 0.00000000 0.58520476 0.00000000 0.5994117 0.00000000 0.00000000 0.54394420 0.00000000 0.5129625 0.00000000 0.00000000 0.00000000 -0.34816915 0.2761986 0.00000000 0.00000000 0.00000000 0.62903237 0.1220018 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 35.4694813 0.21976795 0.00000000 10.8193223 0.65554736 0.00000000 4.1744309 0.28657326 0.00000000 1.7021123 0.00000000 0.12506621 0.6627937 0.00000000 0.66867856 0.2917634 0.00000000 0.30524682 a 43 $ TECHNETIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 3970.8682570 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 723.2986098 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 195.7528311 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 343.5846323 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 79.8416795 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 25.9669922 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 38.0899198 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 11.6186396 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 4.4828324 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 3.8297527 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.4912859 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.6564677 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4617000 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2485969 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1098096 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 343.5846323 0.15591628 0.00000000 0.00000000 0.00000000 79.8416795 0.60768372 0.00000000 0.00000000 0.00000000 25.9669922 0.39195739 0.00000000 0.00000000 0.00000000 38.0899198 0.00000000 0.00495151 0.00000000 0.00000000 11.6186396 0.00000000 0.57776647 0.00000000 0.00000000 4.4828324 0.00000000 0.48464604 0.00000000 0.00000000 3.8297527 0.00000000 0.00000000 -0.12839276 0.00000000 1.4912859 0.00000000 0.00000000 0.58520476 0.00000000 0.6564677 0.00000000 0.00000000 0.54394420 0.00000000 0.4617000 0.00000000 0.00000000 0.00000000 -0.34816915 0.2485969 0.00000000 0.00000000 0.00000000 0.62903237 0.1098096 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 38.0899198 0.21976795 0.00000000 11.6186396 0.65554736 0.00000000 4.4828324 0.28657326 0.00000000 2.1013732 0.00000000 0.12506621 0.8182638 0.00000000 0.66867856 0.3602018 0.00000000 0.30524682 a 44 $ RUTHENIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4159.2742100 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 757.6169894 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 205.0407239 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 360.7986561 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 83.8418484 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 27.2679713 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 40.7175168 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 12.4201404 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 4.7920763 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 4.1975164 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.6344911 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.7195070 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2224479 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.0982592 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 360.7986561 0.15591628 0.00000000 0.00000000 0.00000000 83.8418484 0.60768372 0.00000000 0.00000000 0.00000000 27.2679713 0.39195739 0.00000000 0.00000000 0.00000000 40.7175168 0.00000000 0.00495151 0.00000000 0.00000000 12.4201404 0.00000000 0.57776647 0.00000000 0.00000000 4.7920763 0.00000000 0.48464604 0.00000000 0.00000000 4.1975164 0.00000000 0.00000000 -0.12839276 0.00000000 1.6344911 0.00000000 0.00000000 0.58520476 0.00000000 0.7195070 0.00000000 0.00000000 0.54394420 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 -0.34816915 0.2224479 0.00000000 0.00000000 0.00000000 0.62903237 0.0982592 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 40.7175168 0.21976795 0.00000000 12.4201404 0.65554736 0.00000000 4.7920763 0.28657326 0.00000000 2.3908958 0.00000000 0.12506621 0.9310024 0.00000000 0.66867856 0.4098296 0.00000000 0.30524682 a 45 $ RHODIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4350.0777940 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 792.3721005 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 214.4468133 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 378.4334264 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 87.9397898 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 28.6007490 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 43.5217945 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 13.2755345 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 5.1221139 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 4.5408574 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.7681863 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.7783600 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2224479 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.0982592 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 378.4334264 0.15591628 0.00000000 0.00000000 0.00000000 87.9397898 0.60768372 0.00000000 0.00000000 0.00000000 28.6007490 0.39195739 0.00000000 0.00000000 0.00000000 43.5217945 0.00000000 0.00495151 0.00000000 0.00000000 13.2755345 0.00000000 0.57776647 0.00000000 0.00000000 5.1221139 0.00000000 0.48464604 0.00000000 0.00000000 4.5408574 0.00000000 0.00000000 -0.12839276 0.00000000 1.7681863 0.00000000 0.00000000 0.58520476 0.00000000 0.7783600 0.00000000 0.00000000 0.54394420 0.00000000 0.4131355 0.00000000 0.00000000 0.00000000 -0.34816915 0.2224479 0.00000000 0.00000000 0.00000000 0.62903237 0.0982592 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 43.5217945 0.21976795 0.00000000 13.2755345 0.65554736 0.00000000 5.1221139 0.28657326 0.00000000 2.7790661 0.00000000 0.12506621 1.0821539 0.00000000 0.66867856 0.4763668 0.00000000 0.30524682 a 46 $ PALLADIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4545.1602690 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 827.9066168 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 224.0638402 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 396.4889433 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 92.1355037 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 29.9653253 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 46.4194510 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 14.1594121 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 5.4631414 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 4.9191046 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 1.9154738 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.8431963 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2353408 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1039542 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 396.4889433 0.15591628 0.00000000 0.00000000 0.00000000 92.1355037 0.60768372 0.00000000 0.00000000 0.00000000 29.9653253 0.39195739 0.00000000 0.00000000 0.00000000 46.4194510 0.00000000 0.00495151 0.00000000 0.00000000 14.1594121 0.00000000 0.57776647 0.00000000 0.00000000 5.4631414 0.00000000 0.48464604 0.00000000 0.00000000 4.9191046 0.00000000 0.00000000 -0.12839276 0.00000000 1.9154738 0.00000000 0.00000000 0.58520476 0.00000000 0.8431963 0.00000000 0.00000000 0.54394420 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 -0.34816915 0.2353408 0.00000000 0.00000000 0.00000000 0.62903237 0.1039542 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 46.4194510 0.21976795 0.00000000 14.1594121 0.65554736 0.00000000 5.4631414 0.28657326 0.00000000 3.0259774 0.00000000 0.12506621 1.1782999 0.00000000 0.66867856 0.5186905 0.00000000 0.30524682 a 47 $ SILVER (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4744.5216340 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 864.2205383 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 233.8918045 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 414.9652069 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 96.4289900 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 31.3617003 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 49.4104860 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 15.0717731 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 5.8151586 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 5.2902305 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 2.0599883 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.9068119 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.2353408 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1039542 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 414.9652069 0.15591628 0.00000000 0.00000000 0.00000000 96.4289900 0.60768372 0.00000000 0.00000000 0.00000000 31.3617003 0.39195739 0.00000000 0.00000000 0.00000000 49.4104860 0.00000000 0.00495151 0.00000000 0.00000000 15.0717731 0.00000000 0.57776647 0.00000000 0.00000000 5.8151586 0.00000000 0.48464604 0.00000000 0.00000000 5.2902305 0.00000000 0.00000000 -0.12839276 0.00000000 2.0599883 0.00000000 0.00000000 0.58520476 0.00000000 0.9068119 0.00000000 0.00000000 0.54394420 0.00000000 0.4370805 0.00000000 0.00000000 0.00000000 -0.34816915 0.2353408 0.00000000 0.00000000 0.00000000 0.62903237 0.1039542 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 49.4104860 0.21976795 0.00000000 15.0717731 0.65554736 0.00000000 5.8151586 0.28657326 0.00000000 3.2833957 0.00000000 0.12506621 1.2785373 0.00000000 0.66867856 0.5628152 0.00000000 0.30524682 a 48 $ CADMIUM (15S,12P,6D) -> [5S,4P,2D] $ S-TYPE FUNCTIONS 15 5 0 4950.2619050 0.15432897 0.00000000 0.00000000 0.00000000 0.00000000 901.6963856 0.53532814 0.00000000 0.00000000 0.00000000 0.00000000 244.0342313 0.44463454 0.00000000 0.00000000 0.00000000 0.00000000 433.4469385 0.00000000 -0.09996723 0.00000000 0.00000000 0.00000000 100.7237469 0.00000000 0.39951283 0.00000000 0.00000000 0.00000000 32.7584886 0.00000000 0.70011547 0.00000000 0.00000000 0.00000000 52.5927924 0.00000000 0.00000000 -0.22776350 0.00000000 0.00000000 16.0424780 0.00000000 0.00000000 0.21754360 0.00000000 0.00000000 6.1896867 0.00000000 0.00000000 0.91667696 0.00000000 0.00000000 5.6748518 0.00000000 0.00000000 0.00000000 -0.33061006 0.00000000 2.2097579 0.00000000 0.00000000 0.00000000 0.05761095 0.00000000 0.9727409 0.00000000 0.00000000 0.00000000 1.15578745 0.00000000 0.5949151 0.00000000 0.00000000 0.00000000 0.00000000 -0.38426426 0.3203250 0.00000000 0.00000000 0.00000000 0.00000000 -0.19725674 0.1414932 0.00000000 0.00000000 0.00000000 0.00000000 1.37549551 $ P-TYPE FUNCTIONS 12 4 0 433.4469385 0.15591628 0.00000000 0.00000000 0.00000000 100.7237469 0.60768372 0.00000000 0.00000000 0.00000000 32.7584886 0.39195739 0.00000000 0.00000000 0.00000000 52.5927924 0.00000000 0.00495151 0.00000000 0.00000000 16.0424780 0.00000000 0.57776647 0.00000000 0.00000000 6.1896867 0.00000000 0.48464604 0.00000000 0.00000000 5.6748518 0.00000000 0.00000000 -0.12839276 0.00000000 2.2097579 0.00000000 0.00000000 0.58520476 0.00000000 0.9727409 0.00000000 0.00000000 0.54394420 0.00000000 0.5949151 0.00000000 0.00000000 0.00000000 -0.34816915 0.3203250 0.00000000 0.00000000 0.00000000 0.62903237 0.1414932 0.00000000 0.00000000 0.00000000 0.66628327 $ D-TYPE FUNCTIONS 6 2 0 52.5927924 0.21976795 0.00000000 16.0424780 0.65554736 0.00000000 6.1896867 0.28657326 0.00000000 3.6429640 0.00000000 0.12506621 1.4185513 0.00000000 0.66867856 0.6244498 0.00000000 0.30524682 ergo-3.8/basis/cc-pVDZ0000755000175000017500000036166013427502153011514 00000000000000$ cc-pVDZ EMSL Basis Set Exchange Library 11/10/15 12:33 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005), $ N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006) $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ HYDROGEN (4s,1p) -> [2s,1p] $ HYDROGEN (4s,1p) -> [2s,1p] a 1 $ S-TYPE FUNCTIONS 4 2 0 13.0100000 0.0196850 0.0000000 1.9620000 0.1379770 0.0000000 0.4446000 0.4781480 0.0000000 0.1220000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 1 1 0 0.7270000 1.0000000 $ HELIUM (4s,1p) -> [2s,1p] $ HELIUM (4s,1p) -> [2s,1p] a 2 $ S-TYPE FUNCTIONS 4 2 0 38.3600000 0.0238090 0.0000000 5.7700000 0.1548910 0.0000000 1.2400000 0.4699870 0.0000000 0.2976000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 1 1 0 1.2750000 1.0000000 $ LITHIUM (9s,4p,1d) -> [3s,2p,1d] $ LITHIUM (9s,4p,1d) -> [3s,2p,1d] a 3 $ S-TYPE FUNCTIONS 9 3 0 1469.0000000 0.0007660 -0.0001200 0.0000000 220.5000000 0.0058920 -0.0009230 0.0000000 50.2600000 0.0296710 -0.0046890 0.0000000 14.2400000 0.1091800 -0.0176820 0.0000000 4.5810000 0.2827890 -0.0489020 0.0000000 1.5800000 0.4531230 -0.0960090 0.0000000 0.5640000 0.2747740 -0.1363800 0.0000000 0.0734500 0.0097510 0.5751020 0.0000000 0.0280500 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 1.5340000 0.0227840 0.0000000 0.2749000 0.1391070 0.0000000 0.0736200 0.5003750 0.0000000 0.0240300 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.1239000 1.0000000 $ BERYLLIUM (9s,4p,1d) -> [3s,2p,1d] $ BERYLLIUM (9s,4p,1d) -> [3s,2p,1d] a 4 $ S-TYPE FUNCTIONS 9 3 0 2940.0000000 0.0006800 -0.0001230 0.0000000 441.2000000 0.0052360 -0.0009660 0.0000000 100.5000000 0.0266060 -0.0048310 0.0000000 28.4300000 0.0999930 -0.0193140 0.0000000 9.1690000 0.2697020 -0.0532800 0.0000000 3.1960000 0.4514690 -0.1207230 0.0000000 1.1590000 0.2950740 -0.1334350 0.0000000 0.1811000 0.0125870 0.5307670 0.0000000 0.0589000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 3.6190000 0.0291110 0.0000000 0.7110000 0.1693650 0.0000000 0.1951000 0.5134580 0.0000000 0.0601800 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.2380000 1.0000000 $ BORON (9s,4p,1d) -> [3s,2p,1d] $ BORON (9s,4p,1d) -> [3s,2p,1d] a 5 $ S-TYPE FUNCTIONS 9 3 0 4570.0000000 0.0006960 -0.0001390 0.0000000 685.9000000 0.0053530 -0.0010970 0.0000000 156.5000000 0.0271340 -0.0054440 0.0000000 44.4700000 0.1013800 -0.0219160 0.0000000 14.4800000 0.2720550 -0.0597510 0.0000000 5.1310000 0.4484030 -0.1387320 0.0000000 1.8980000 0.2901230 -0.1314820 0.0000000 0.3329000 0.0143220 0.5395260 0.0000000 0.1043000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 6.0010000 0.0354810 0.0000000 1.2410000 0.1980720 0.0000000 0.3364000 0.5052300 0.0000000 0.0953800 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.3430000 1.0000000 $ CARBON (9s,4p,1d) -> [3s,2p,1d] $ CARBON (9s,4p,1d) -> [3s,2p,1d] a 6 $ S-TYPE FUNCTIONS 9 3 0 6665.0000000 0.0006920 -0.0001460 0.0000000 1000.0000000 0.0053290 -0.0011540 0.0000000 228.0000000 0.0270770 -0.0057250 0.0000000 64.7100000 0.1017180 -0.0233120 0.0000000 21.0600000 0.2747400 -0.0639550 0.0000000 7.4950000 0.4485640 -0.1499810 0.0000000 2.7970000 0.2850740 -0.1272620 0.0000000 0.5215000 0.0152040 0.5445290 0.0000000 0.1596000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 9.4390000 0.0381090 0.0000000 2.0020000 0.2094800 0.0000000 0.5456000 0.5085570 0.0000000 0.1517000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.0000000 $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] a 7 $ S-TYPE FUNCTIONS 9 3 0 9046.0000000 0.0007000 -0.0001530 0.0000000 1357.0000000 0.0053890 -0.0012080 0.0000000 309.3000000 0.0274060 -0.0059920 0.0000000 87.7300000 0.1032070 -0.0245440 0.0000000 28.5600000 0.2787230 -0.0674590 0.0000000 10.2100000 0.4485400 -0.1580780 0.0000000 3.8380000 0.2782380 -0.1218310 0.0000000 0.7466000 0.0154400 0.5490030 0.0000000 0.2248000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 13.5500000 0.0399190 0.0000000 2.9170000 0.2171690 0.0000000 0.7973000 0.5103190 0.0000000 0.2185000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.8170000 1.0000000 $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] a 8 $ S-TYPE FUNCTIONS 9 3 0 11720.0000000 0.0007100 -0.0001600 0.0000000 1759.0000000 0.0054700 -0.0012630 0.0000000 400.8000000 0.0278370 -0.0062670 0.0000000 113.7000000 0.1048000 -0.0257160 0.0000000 37.0300000 0.2830620 -0.0709240 0.0000000 13.2700000 0.4487190 -0.1654110 0.0000000 5.0250000 0.2709520 -0.1169550 0.0000000 1.0130000 0.0154580 0.5573680 0.0000000 0.3023000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 17.7000000 0.0430180 0.0000000 3.8540000 0.2289130 0.0000000 1.0460000 0.5087280 0.0000000 0.2753000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 1.1850000 1.0000000 $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] a 9 $ S-TYPE FUNCTIONS 9 3 0 14710.0000000 0.0007210 -0.0001650 0.0000000 2207.0000000 0.0055530 -0.0013080 0.0000000 502.8000000 0.0282670 -0.0064950 0.0000000 142.6000000 0.1064440 -0.0266910 0.0000000 46.4700000 0.2868140 -0.0736900 0.0000000 16.7000000 0.4486410 -0.1707760 0.0000000 6.3560000 0.2647610 -0.1123270 0.0000000 1.3160000 0.0153330 0.5628140 0.0000000 0.3897000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 22.6700000 0.0448780 0.0000000 4.9770000 0.2357180 0.0000000 1.3470000 0.5085210 0.0000000 0.3471000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 1.6400000 1.0000000 $ NEON (9s,4p,1d) -> [3s,2p,1d] $ NEON (9s,4p,1d) -> [3s,2p,1d] a 10 $ S-TYPE FUNCTIONS 9 3 0 17880.0000000 0.0007380 -0.0001720 0.0000000 2683.0000000 0.0056770 -0.0013570 0.0000000 611.5000000 0.0288830 -0.0067370 0.0000000 173.5000000 0.1085400 -0.0276630 0.0000000 56.6400000 0.2909070 -0.0762080 0.0000000 20.4200000 0.4483240 -0.1752270 0.0000000 7.8100000 0.2580260 -0.1070380 0.0000000 1.6530000 0.0150630 0.5670500 0.0000000 0.4869000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 2 0 28.3900000 0.0460870 0.0000000 6.2700000 0.2401810 0.0000000 1.6950000 0.5087440 0.0000000 0.4317000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 2.2020000 1.0000000 $ SODIUM (12s,8p,1d) -> [4s,3p,1d] $ SODIUM (12s,8p,1d) -> [4s,3p,1d] a 11 $ S-TYPE FUNCTIONS 12 4 0 31700.0000000 0.458878D-03 -0.112162D-03 0.170160D-04 0.0000000 4755.0000000 0.355070D-02 -0.868512D-03 0.130693D-03 0.0000000 1082.0000000 0.182618D-01 -0.451330D-02 0.687784D-03 0.0000000 306.4000000 0.716650D-01 -0.181436D-01 0.272359D-02 0.0000000 99.5300000 0.212346D+00 -0.580799D-01 0.895529D-02 0.0000000 35.4200000 0.416203D+00 -0.137653D+00 0.207832D-01 0.0000000 13.3000000 0.373020D+00 -0.193908D+00 0.319380D-01 0.0000000 4.3920000 0.625054D-01 0.858009D-01 -0.191368D-01 0.0000000 1.6760000 -0.624532D-02 0.604419D+00 -0.102595D+00 0.0000000 0.5889000 0.243374D-02 0.441719D+00 -0.198945D+00 0.0000000 0.0564000 -0.442381D-03 0.130547D-01 0.655952D+00 0.0000000 0.0230700 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 138.1000000 0.579641D-02 -0.581531D-03 0.0000000 32.2400000 0.415756D-01 -0.407306D-02 0.0000000 9.9850000 0.162873D+00 -0.167937D-01 0.0000000 3.4840000 0.359401D+00 -0.353268D-01 0.0000000 1.2310000 0.449988D+00 -0.521971D-01 0.0000000 0.4177000 0.227507D+00 -0.168359D-01 0.0000000 0.0651300 0.808247D-02 0.434613D+00 0.0000000 0.0205300 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.0973000 1.0000000 $ MAGNESIUM (12s,8p,1d) -> [4s,3p,1d] $ MAGNESIUM (12s,8p,1d) -> [4s,3p,1d] a 12 $ S-TYPE FUNCTIONS 12 4 0 47390.0000000 0.346023D-03 -0.877839D-04 0.169628D-04 0.0000000 7108.0000000 0.268077D-02 -0.674725D-03 0.129865D-03 0.0000000 1618.0000000 0.138367D-01 -0.355603D-02 0.688831D-03 0.0000000 458.4000000 0.551767D-01 -0.142154D-01 0.273533D-02 0.0000000 149.3000000 0.169660D+00 -0.476748D-01 0.931224D-02 0.0000000 53.5900000 0.364703D+00 -0.114892D+00 0.223265D-01 0.0000000 20.7000000 0.406856D+00 -0.200676D+00 0.411195D-01 0.0000000 8.3840000 0.135089D+00 -0.341224D-01 0.545642D-02 0.0000000 2.5420000 0.490884D-02 0.570454D+00 -0.134012D+00 0.0000000 0.8787000 0.286460D-03 0.542309D+00 -0.256176D+00 0.0000000 0.1077000 0.264590D-04 0.218128D-01 0.605856D+00 0.0000000 0.0399900 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 179.9000000 0.538161D-02 -0.865948D-03 0.0000000 42.1400000 0.392418D-01 -0.615978D-02 0.0000000 13.1300000 0.157445D+00 -0.261519D-01 0.0000000 4.6280000 0.358535D+00 -0.570647D-01 0.0000000 1.6700000 0.457226D+00 -0.873906D-01 0.0000000 0.5857000 0.215918D+00 -0.122990D-01 0.0000000 0.1311000 0.664948D-02 0.502085D+00 0.0000000 0.0411200 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.1870000 1.0000000 $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] a 13 $ S-TYPE FUNCTIONS 12 4 0 64150.0000000 0.290250D-03 -0.758048D-04 0.175078D-04 0.0000000 9617.0000000 0.225064D-02 -0.581791D-03 0.134208D-03 0.0000000 2189.0000000 0.116459D-01 -0.308113D-02 0.712442D-03 0.0000000 620.5000000 0.467377D-01 -0.123112D-01 0.284330D-02 0.0000000 202.7000000 0.146299D+00 -0.419781D-01 0.976842D-02 0.0000000 73.1500000 0.330283D+00 -0.103371D+00 0.241850D-01 0.0000000 28.5500000 0.415861D+00 -0.196308D+00 0.474993D-01 0.0000000 11.7700000 0.189253D+00 -0.830002D-01 0.203621D-01 0.0000000 3.3000000 0.115889D-01 0.541040D+00 -0.158788D+00 0.0000000 1.1730000 -0.128385D-02 0.578796D+00 -0.311694D+00 0.0000000 0.1752000 0.425883D-03 0.288147D-01 0.620147D+00 0.0000000 0.0647300 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 258.8000000 0.406847D-02 -0.748053D-03 0.0000000 60.8900000 0.306815D-01 -0.545796D-02 0.0000000 19.1400000 0.129149D+00 -0.245371D-01 0.0000000 6.8810000 0.320831D+00 -0.582138D-01 0.0000000 2.5740000 0.453815D+00 -0.983756D-01 0.0000000 0.9572000 0.275066D+00 -0.260064D-01 0.0000000 0.2099000 0.190807D-01 0.464020D+00 0.0000000 0.0598600 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.1890000 1.0000000 $ SILICON (12s,8p,1d) -> [4s,3p,1d] $ SILICON (12s,8p,1d) -> [4s,3p,1d] a 14 $ S-TYPE FUNCTIONS 12 4 0 78860.0000000 0.270443D-03 -0.723177D-04 0.185113D-04 0.0000000 11820.0000000 0.209717D-02 -0.555116D-03 0.142236D-03 0.0000000 2692.0000000 0.108506D-01 -0.293805D-02 0.752185D-03 0.0000000 763.4000000 0.436754D-01 -0.117687D-01 0.302279D-02 0.0000000 249.6000000 0.137653D+00 -0.402907D-01 0.103677D-01 0.0000000 90.2800000 0.316644D+00 -0.100609D+00 0.262563D-01 0.0000000 35.2900000 0.418581D+00 -0.196528D+00 0.523989D-01 0.0000000 14.5100000 0.210212D+00 -0.102382D+00 0.290959D-01 0.0000000 4.0530000 0.144952D-01 0.527190D+00 -0.178003D+00 0.0000000 1.4820000 -0.203590D-02 0.593251D+00 -0.346874D+00 0.0000000 0.2517000 0.624186D-03 0.332652D-01 0.623020D+00 0.0000000 0.0924300 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 315.9000000 0.392656D-02 -0.858302D-03 0.0000000 74.4200000 0.298811D-01 -0.630328D-02 0.0000000 23.4800000 0.127212D+00 -0.288255D-01 0.0000000 8.4880000 0.320943D+00 -0.694560D-01 0.0000000 3.2170000 0.455429D+00 -0.119493D+00 0.0000000 1.2290000 0.268563D+00 -0.199581D-01 0.0000000 0.2964000 0.188336D-01 0.510268D+00 0.0000000 0.0876800 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.2750000 1.0000000 $ PHOSPHOROUS (12s,8p,1d) -> [4s,3p,1d] $ PHOSPHOROUS (12s,8p,1d) -> [4s,3p,1d] a 15 $ S-TYPE FUNCTIONS 12 4 0 94840.0000000 0.255509D-03 -0.696939D-04 0.191199D-04 0.0000000 14220.0000000 0.198193D-02 -0.535266D-03 0.147223D-03 0.0000000 3236.0000000 0.102760D-01 -0.283709D-02 0.777912D-03 0.0000000 917.1000000 0.414823D-01 -0.113983D-01 0.314546D-02 0.0000000 299.5000000 0.131984D+00 -0.392929D-01 0.108200D-01 0.0000000 108.1000000 0.308662D+00 -0.996364D-01 0.279957D-01 0.0000000 42.1800000 0.420647D+00 -0.197983D+00 0.563978D-01 0.0000000 17.2800000 0.222878D+00 -0.114860D+00 0.358190D-01 0.0000000 4.8580000 0.164035D-01 0.518595D+00 -0.193387D+00 0.0000000 1.8180000 -0.254255D-02 0.601847D+00 -0.372097D+00 0.0000000 0.3372000 0.748050D-03 0.368612D-01 0.624246D+00 0.0000000 0.1232000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 370.5000000 0.395005D-02 -0.959832D-03 0.0000000 87.3300000 0.302492D-01 -0.711177D-02 0.0000000 27.5900000 0.129554D+00 -0.327122D-01 0.0000000 10.0000000 0.327594D+00 -0.795784D-01 0.0000000 3.8250000 0.456992D+00 -0.135016D+00 0.0000000 1.4940000 0.253086D+00 -0.910585D-02 0.0000000 0.3921000 0.168798D-01 0.537802D+00 0.0000000 0.1186000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.3730000 1.0000000 $ SULFUR (12s,8p,1d) -> [4s,3p,1d] $ SULFUR (12s,8p,1d) -> [4s,3p,1d] a 16 $ S-TYPE FUNCTIONS 12 4 0 110800.0000000 0.247635D-03 -0.687039D-04 0.199077D-04 0.0000000 16610.0000000 0.192026D-02 -0.527681D-03 0.153483D-03 0.0000000 3781.0000000 0.996192D-02 -0.279671D-02 0.809503D-03 0.0000000 1071.0000000 0.402975D-01 -0.112651D-01 0.328974D-02 0.0000000 349.8000000 0.128604D+00 -0.388834D-01 0.112967D-01 0.0000000 126.3000000 0.303480D+00 -0.995025D-01 0.296385D-01 0.0000000 49.2600000 0.421432D+00 -0.199740D+00 0.599851D-01 0.0000000 20.1600000 0.230781D+00 -0.123360D+00 0.413248D-01 0.0000000 5.7200000 0.178971D-01 0.513194D+00 -0.207474D+00 0.0000000 2.1820000 -0.297516D-02 0.607120D+00 -0.392889D+00 0.0000000 0.4327000 0.849522D-03 0.396753D-01 0.632840D+00 0.0000000 0.1570000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 399.7000000 0.447541D-02 -0.116251D-02 0.0000000 94.1900000 0.341708D-01 -0.865664D-02 0.0000000 29.7500000 0.144250D+00 -0.390886D-01 0.0000000 10.7700000 0.353928D+00 -0.934625D-01 0.0000000 4.1190000 0.459085D+00 -0.147994D+00 0.0000000 1.6250000 0.206383D+00 0.301904D-01 0.0000000 0.4726000 0.102141D-01 0.561573D+00 0.0000000 0.1407000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.4790000 1.0000000 $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] a 17 $ S-TYPE FUNCTIONS 12 4 0 127900.0000000 0.241153D-03 -0.678922D-04 0.204986D-04 0.0000000 19170.0000000 0.187095D-02 -0.521836D-03 0.158298D-03 0.0000000 4363.0000000 0.970827D-02 -0.276513D-02 0.833639D-03 0.0000000 1236.0000000 0.393153D-01 -0.111537D-01 0.339880D-02 0.0000000 403.6000000 0.125932D+00 -0.385919D-01 0.116738D-01 0.0000000 145.7000000 0.299341D+00 -0.994848D-01 0.309622D-01 0.0000000 56.8100000 0.421886D+00 -0.201392D+00 0.629533D-01 0.0000000 23.2300000 0.237201D+00 -0.130313D+00 0.460257D-01 0.0000000 6.6440000 0.191531D-01 0.509443D+00 -0.219312D+00 0.0000000 2.5750000 -0.334792D-02 0.610725D+00 -0.408773D+00 0.0000000 0.5371000 0.929883D-03 0.421549D-01 0.638465D+00 0.0000000 0.1938000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 417.6000000 0.525982D-02 -0.143570D-02 0.0000000 98.3300000 0.398332D-01 -0.107796D-01 0.0000000 31.0400000 0.164655D+00 -0.470075D-01 0.0000000 11.1900000 0.387322D+00 -0.111030D+00 0.0000000 4.2490000 0.457072D+00 -0.153275D+00 0.0000000 1.6240000 0.151636D+00 0.894609D-01 0.0000000 0.5322000 0.181615D-02 0.579444D+00 0.0000000 0.1620000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.6000000 1.0000000 $ ARGON (12s,8p,1d) -> [4s,3p,1d] $ ARGON (12s,8p,1d) -> [4s,3p,1d] a 18 $ S-TYPE FUNCTIONS 12 4 0 145700.0000000 0.236700D-03 -0.674910D-04 0.210457D-04 0.0000000 21840.0000000 0.183523D-02 -0.518522D-03 0.162565D-03 0.0000000 4972.0000000 0.952860D-02 -0.274825D-02 0.855463D-03 0.0000000 1408.0000000 0.386283D-01 -0.111007D-01 0.349745D-02 0.0000000 459.7000000 0.124081D+00 -0.384820D-01 0.120156D-01 0.0000000 165.9000000 0.296471D+00 -0.997599D-01 0.321368D-01 0.0000000 64.6900000 0.422068D+00 -0.203088D+00 0.655279D-01 0.0000000 26.4400000 0.241711D+00 -0.135608D+00 0.499370D-01 0.0000000 7.6280000 0.200509D-01 0.507195D+00 -0.229769D+00 0.0000000 2.9960000 -0.361000D-02 0.612898D+00 -0.421006D+00 0.0000000 0.6504000 0.975607D-03 0.442968D-01 0.642331D+00 0.0000000 0.2337000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 3 0 453.7000000 0.570555D-02 -0.160655D-02 0.0000000 106.8000000 0.430460D-01 -0.121714D-01 0.0000000 33.7300000 0.176591D+00 -0.520789D-01 0.0000000 12.1300000 0.406863D+00 -0.123737D+00 0.0000000 4.5940000 0.452549D+00 -0.151619D+00 0.0000000 1.6780000 0.122801D+00 0.142425D+00 0.0000000 0.5909000 -0.445996D-02 0.584501D+00 0.0000000 0.1852000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.7380000 1.0000000 $ CALCIUM (14s,11p,5d) -> [5s,4p,2d] $ CALCIUM (14s,11p,5d) -> [5s,4p,2d] a 20 $ S-TYPE FUNCTIONS 14 5 0 190000.7000000 0.00022145 -0.00006453 0.00002223 0.00000531 0.0000000 28481.4600000 0.00171830 -0.00049662 0.00017170 0.00004111 0.0000000 6482.7010000 0.00892348 -0.00262826 0.00090452 0.00021568 0.0000000 1835.8910000 0.03630183 -0.01066845 0.00370343 0.00088827 0.0000000 598.7243000 0.11762223 -0.03713509 0.01283750 0.00305813 0.0000000 215.8841000 0.28604352 -0.09804284 0.03475459 0.00837608 0.0000000 84.0124200 0.42260708 -0.20342692 0.07303491 0.01741056 0.0000000 34.2248800 0.25774366 -0.15244655 0.06100083 0.01515453 0.0000000 10.0249700 0.02391893 0.48279406 -0.24292928 -0.06207919 0.0000000 4.0559200 -0.00495218 0.62923839 -0.48708500 -0.12611803 0.0000000 1.0202610 0.00171779 0.06164842 0.56502804 0.17360694 0.0000000 0.4268650 -0.00089209 -0.01479971 0.65574386 0.37822943 0.0000000 0.0633470 0.00024510 0.00361089 0.02672894 -0.65964698 0.0000000 0.0263010 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 1072.0430000 0.00198166 -0.00064891 0.00013595 0.0000000 253.8439000 0.01612944 -0.00527907 0.00109420 0.0000000 81.3162600 0.07657851 -0.02581131 0.00542680 0.0000000 30.2418300 0.23269594 -0.08062892 0.01674718 0.0000000 12.1011000 0.42445210 -0.15846552 0.03389863 0.0000000 5.0225540 0.37326402 -0.12816816 0.02531183 0.0000000 1.9092200 0.07868530 0.25610103 -0.05895713 0.0000000 0.7713040 -0.00599927 0.58724068 -0.15876120 0.0000000 0.3005700 0.00264257 0.30372561 -0.08554523 0.0000000 0.0766490 -0.00085694 0.01416451 0.54464665 0.0000000 0.0277720 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 2 0 10.3182000 0.03284900 0.0000000 2.5924200 0.14819200 0.0000000 0.7617000 0.31092100 0.0000000 0.2083800 0.45219500 0.0000000 0.0537000 0.0000000 1.0000000 $ SCANDIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ SCANDIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 21 $ S-TYPE FUNCTIONS 20 6 0 2.715278E+06 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 0.0000000 4.065984E+05 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 0.0000000 9.253004E+04 3.330384E-04 -1.930883E-04 3.738126E-05 -9.008469E-06 -1.522586E-05 0.0000000 2.620792E+04 1.404055E-03 -8.146870E-04 1.578828E-04 -3.799997E-05 -6.684686E-05 0.0000000 8.549429E+03 5.081725E-03 -2.955526E-03 5.737686E-04 -1.383227E-04 -2.313129E-04 0.0000000 3.085975E+03 1.626926E-02 -9.520035E-03 1.859244E-03 -4.473692E-04 -7.959729E-04 0.0000000 1.203172E+03 4.624577E-02 -2.746858E-02 5.433182E-03 -1.310691E-03 -2.161961E-03 0.0000000 4.984869E+02 1.137223E-01 -6.991528E-02 1.425387E-02 -3.429860E-03 -6.206459E-03 0.0000000 2.167360E+02 2.257636E-01 -1.499251E-01 3.246144E-02 -7.847579E-03 -1.261905E-02 0.0000000 9.787476E+01 3.106700E-01 -2.459153E-01 6.003454E-02 -1.447189E-02 -2.739459E-02 0.0000000 4.520433E+01 2.191906E-01 -2.401293E-01 6.916105E-02 -1.690669E-02 -2.336516E-02 0.0000000 2.021187E+01 7.215879E-02 3.567987E-02 -2.113084E-02 5.396115E-03 -5.734627E-03 0.0000000 9.574751E+00 1.187030E-01 4.915023E-01 -2.666832E-01 6.671062E-02 1.536025E-01 0.0000000 4.540346E+00 1.220532E-01 4.911381E-01 -4.367591E-01 1.178356E-01 1.447100E-01 0.0000000 1.995687E+00 2.136795E-02 9.120633E-02 6.498243E-02 -2.738134E-02 9.359699E-02 0.0000000 9.422150E-01 -5.357246E-04 -5.356723E-03 7.009599E-01 -2.260149E-01 -8.687730E-01 0.0000000 4.178450E-01 2.435774E-04 8.812836E-04 4.515562E-01 -3.073539E-01 2.114597E-02 0.0000000 9.576100E-02 -8.796617E-05 -7.605536E-04 3.011910E-02 2.544054E-01 2.275498E+00 0.0000000 5.135100E-02 7.878246E-05 6.340116E-04 -1.329480E-02 5.981590E-01 -1.190770E+00 0.0000000 2.387800E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.059219E+04 4.500000E-05 -1.500000E-05 -4.000000E-06 4.000000E-06 0.0000000 2.507533E+03 4.010000E-04 -1.310000E-04 -3.200000E-05 3.900000E-05 0.0000000 8.144571E+02 2.302000E-03 -7.570000E-04 -1.850000E-04 2.210000E-04 0.0000000 3.115195E+02 1.003700E-02 -3.318000E-03 -8.080000E-04 9.840000E-04 0.0000000 1.319617E+02 3.495400E-02 -1.170600E-02 -2.870000E-03 3.423000E-03 0.0000000 5.998718E+01 9.790900E-02 -3.360400E-02 -8.207000E-03 9.993000E-03 0.0000000 2.866250E+01 2.106800E-01 -7.487900E-02 -1.847300E-02 2.191600E-02 0.0000000 1.410851E+01 3.300930E-01 -1.225480E-01 -3.010100E-02 3.700800E-02 0.0000000 7.103706E+00 3.310270E-01 -1.302760E-01 -3.294300E-02 3.779400E-02 0.0000000 3.609200E+00 1.579600E-01 1.459600E-02 7.958000E-03 -4.379000E-03 0.0000000 1.776070E+00 2.209900E-02 3.091840E-01 8.799300E-02 -1.101640E-01 0.0000000 8.547600E-01 -1.605000E-03 4.629980E-01 1.523770E-01 -1.610170E-01 0.0000000 4.022390E-01 -1.326000E-03 3.049570E-01 9.717000E-02 -1.824820E-01 0.0000000 1.546650E-01 -2.800000E-04 5.087800E-02 -2.569380E-01 3.886110E-01 0.0000000 6.494500E-02 3.400000E-05 -4.493000E-03 -5.878150E-01 6.911000E-01 0.0000000 2.635900E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 5.051380E+01 4.266000E-03 -4.389000E-03 0.0000000 1.474050E+01 2.770800E-02 -2.836300E-02 0.0000000 5.195000E+00 1.000010E-01 -1.051370E-01 0.0000000 2.028460E+00 2.315810E-01 -2.348540E-01 0.0000000 8.040860E-01 3.460330E-01 -3.246090E-01 0.0000000 3.076890E-01 3.733740E-01 -6.428900E-02 0.0000000 1.113920E-01 2.642880E-01 6.017490E-01 0.0000000 3.735200E-02 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 7.126000E-01 3.617450E-01 1.636000E-01 8.218680E-01 $ TITANIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ TITANIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 22 $ S-TYPE FUNCTIONS 20 6 0 3.014643E+06 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 0.0000000 4.514329E+05 6.267518E-05 -3.600451E-05 7.178974E-06 -1.694860E-06 -3.161080E-06 0.0000000 1.027338E+05 3.295006E-04 -1.893420E-04 3.775134E-05 -8.919208E-06 -1.609375E-05 0.0000000 2.909817E+04 1.389203E-03 -7.988781E-04 1.594532E-04 -3.763633E-05 -7.092947E-05 0.0000000 9.492330E+03 5.028469E-03 -2.898698E-03 5.795150E-04 -1.369575E-04 -2.442710E-04 0.0000000 3.426346E+03 1.610419E-02 -9.339701E-03 1.878414E-03 -4.432894E-04 -8.457892E-04 0.0000000 1.335896E+03 4.581232E-02 -2.697464E-02 5.492747E-03 -1.298868E-03 -2.282208E-03 0.0000000 5.535026E+02 1.128613E-01 -6.878913E-02 1.443297E-02 -3.406752E-03 -6.619873E-03 0.0000000 2.406925E+02 2.248193E-01 -1.481037E-01 3.296408E-02 -7.810829E-03 -1.335024E-02 0.0000000 1.087293E+02 3.114571E-01 -2.445253E-01 6.125493E-02 -1.449245E-02 -2.955830E-02 0.0000000 5.026457E+01 2.224995E-01 -2.419916E-01 7.134113E-02 -1.708136E-02 -2.477039E-02 0.0000000 2.258004E+01 7.293128E-02 3.183790E-02 -1.973150E-02 4.897666E-03 -8.414624E-03 0.0000000 1.071432E+01 1.160683E-01 4.932686E-01 -2.741869E-01 6.753108E-02 1.693855E-01 0.0000000 5.093546E+00 1.194774E-01 4.939655E-01 -4.440977E-01 1.173318E-01 1.500787E-01 0.0000000 2.244183E+00 2.097868E-02 9.196313E-02 7.776084E-02 -2.985025E-02 9.787777E-02 0.0000000 1.059570E+00 -5.091715E-04 -5.316992E-03 7.068444E-01 -2.277634E-01 -9.653608E-01 0.0000000 4.688490E-01 2.217859E-04 8.085624E-04 4.413892E-01 -2.928115E-01 1.489721E-01 0.0000000 1.061430E-01 -7.636896E-05 -6.918459E-04 2.799769E-02 2.665300E-01 2.191179E+00 0.0000000 5.526200E-02 7.719539E-05 6.086512E-04 -1.210790E-02 5.912406E-01 -1.243325E+00 0.0000000 2.546500E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.191203E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 0.0000000 2.819947E+03 3.910000E-04 -1.310000E-04 3.100000E-05 3.900000E-05 0.0000000 9.159479E+02 2.248000E-03 -7.550000E-04 1.820000E-04 2.230000E-04 0.0000000 3.503842E+02 9.823000E-03 -3.319000E-03 7.950000E-04 9.920000E-04 0.0000000 1.484825E+02 3.433800E-02 -1.175000E-02 2.833000E-03 3.476000E-03 0.0000000 6.753944E+01 9.666600E-02 -3.392200E-02 8.154000E-03 1.017200E-02 0.0000000 3.230332E+01 2.094170E-01 -7.616400E-02 1.847200E-02 2.257600E-02 0.0000000 1.592786E+01 3.301890E-01 -1.257020E-01 3.040000E-02 3.823800E-02 0.0000000 8.038035E+00 3.319360E-01 -1.330980E-01 3.304700E-02 3.933700E-02 0.0000000 4.093916E+00 1.584880E-01 1.740600E-02 -8.251000E-03 -6.106000E-03 0.0000000 2.022390E+00 2.231000E-02 3.151650E-01 -8.855400E-02 -1.129620E-01 0.0000000 9.761020E-01 -1.566000E-03 4.618140E-01 -1.496120E-01 -1.681140E-01 0.0000000 4.595950E-01 -1.324000E-03 2.998560E-01 -9.422700E-02 -1.659320E-01 0.0000000 1.771520E-01 -2.710000E-04 5.000000E-02 2.508460E-01 3.914030E-01 0.0000000 7.351700E-02 3.200000E-05 -4.230000E-03 5.866430E-01 6.818400E-01 0.0000000 2.940100E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 6.401300E+01 3.887000E-03 -3.970000E-03 0.0000000 1.881790E+01 2.639900E-02 -2.687300E-02 0.0000000 6.728700E+00 9.751100E-02 -1.022750E-01 0.0000000 2.664130E+00 2.328480E-01 -2.377280E-01 0.0000000 1.078680E+00 3.531520E-01 -3.121140E-01 0.0000000 4.232090E-01 3.721860E-01 -4.237800E-02 0.0000000 1.559990E-01 2.476720E-01 5.886580E-01 0.0000000 5.188400E-02 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 1.227400E+00 3.581580E-01 2.788000E-01 8.257940E-01 $ VANADIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ VANADIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 23 $ S-TYPE FUNCTIONS 20 6 0 3.321857E+06 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 0.0000000 4.974356E+05 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 0.0000000 1.132027E+05 3.286553E-04 -1.841339E-04 3.811967E-05 -8.831213E-06 -1.656390E-05 0.0000000 3.206333E+04 1.385697E-03 -7.769216E-04 1.610238E-04 -3.727769E-05 -7.316689E-05 0.0000000 1.045962E+04 5.016217E-03 -2.819505E-03 5.852210E-04 -1.356099E-04 -2.512784E-04 0.0000000 3.775506E+03 1.606931E-02 -9.087486E-03 1.897502E-03 -4.392351E-04 -8.732657E-04 0.0000000 1.472040E+03 4.574242E-02 -2.627134E-02 5.550909E-03 -1.286948E-03 -2.347654E-03 0.0000000 6.099331E+02 1.128544E-01 -6.712726E-02 1.460584E-02 -3.382149E-03 -6.853150E-03 0.0000000 2.652634E+02 2.254344E-01 -1.451130E-01 3.342974E-02 -7.765646E-03 -1.376420E-02 0.0000000 1.198607E+02 3.140461E-01 -2.412483E-01 6.235722E-02 -1.447985E-02 -3.084679E-02 0.0000000 5.544891E+01 2.267819E-01 -2.416314E-01 7.312435E-02 -1.715502E-02 -2.562208E-02 0.0000000 2.498372E+01 7.334069E-02 3.067362E-02 -1.911472E-02 4.610101E-03 -1.005123E-02 0.0000000 1.188056E+01 1.102474E-01 4.970415E-01 -2.817249E-01 6.827831E-02 1.795330E-01 0.0000000 5.660311E+00 1.131358E-01 4.958875E-01 -4.488151E-01 1.161368E-01 1.522400E-01 0.0000000 2.495703E+00 1.971295E-02 9.181868E-02 9.202696E-02 -3.277049E-02 9.483887E-02 0.0000000 1.177866E+00 -4.719088E-04 -5.392514E-03 7.110117E-01 -2.280000E-01 -1.014876E+00 0.0000000 5.200440E-01 1.861606E-04 7.102380E-04 4.309274E-01 -2.793991E-01 2.308810E-01 0.0000000 1.159650E-01 -6.208598E-05 -6.363128E-04 2.604589E-02 2.771165E-01 2.113321E+00 0.0000000 5.893800E-02 7.295314E-05 5.979932E-04 -1.101049E-02 5.852999E-01 -1.253048E+00 0.0000000 2.694600E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.327320E+04 4.300000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 0.0000000 3.142126E+03 3.840000E-04 -1.310000E-04 3.200000E-05 3.900000E-05 0.0000000 1.020588E+03 2.210000E-03 -7.550000E-04 1.830000E-04 2.230000E-04 0.0000000 3.904407E+02 9.678000E-03 -3.325000E-03 8.020000E-04 9.960000E-04 0.0000000 1.655043E+02 3.393600E-02 -1.181100E-02 2.862000E-03 3.498000E-03 0.0000000 7.532006E+01 9.591700E-02 -3.425600E-02 8.287000E-03 1.029600E-02 0.0000000 3.605503E+01 2.088530E-01 -7.736300E-02 1.887000E-02 2.296200E-02 0.0000000 1.780436E+01 3.306600E-01 -1.284560E-01 3.130700E-02 3.920800E-02 0.0000000 9.002929E+00 3.323120E-01 -1.350780E-01 3.366000E-02 3.994300E-02 0.0000000 4.594544E+00 1.581880E-01 2.083800E-02 -9.479000E-03 -7.121000E-03 0.0000000 2.276760E+00 2.225200E-02 3.204990E-01 -9.231300E-02 -1.162250E-01 0.0000000 1.101178E+00 -1.565000E-03 4.602600E-01 -1.489890E-01 -1.694960E-01 0.0000000 5.186380E-01 -1.353000E-03 2.953460E-01 -8.364400E-02 -1.553740E-01 0.0000000 2.005650E-01 -2.650000E-04 4.904600E-02 2.493390E-01 3.950220E-01 0.0000000 8.129100E-02 2.900000E-05 -3.824000E-03 5.805150E-01 6.789080E-01 0.0000000 3.179500E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 7.761150E+01 3.595000E-03 -3.818000E-03 0.0000000 2.291590E+01 2.521000E-02 -2.671700E-02 0.0000000 8.279540E+00 9.478600E-02 -1.036900E-01 0.0000000 3.309930E+00 2.303630E-01 -2.476890E-01 0.0000000 1.358630E+00 3.528940E-01 -3.115230E-01 0.0000000 5.413500E-01 3.704140E-01 -2.282700E-02 0.0000000 2.023560E-01 2.457180E-01 5.697260E-01 0.0000000 6.756800E-02 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 1.748800E+00 3.900680E-01 4.057000E-01 8.008410E-01 $ CHROMIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ CHROMIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 24 $ S-TYPE FUNCTIONS 20 6 0 6.177194E+06 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 0.0000000 9.249295E+05 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.612940E-06 0.0000000 2.104865E+05 1.688416E-04 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 0.0000000 5.962005E+04 7.128520E-04 -3.975074E-04 8.389164E-05 -1.891612E-05 3.500645E-05 0.0000000 1.945076E+04 2.589325E-03 -1.447025E-03 3.065706E-04 -6.974344E-05 1.435315E-04 0.0000000 7.022056E+03 8.377350E-03 -4.694622E-03 9.944107E-04 -2.237867E-04 4.035896E-04 0.0000000 2.738763E+03 2.441725E-02 -1.382387E-02 2.961959E-03 -6.754503E-04 1.425177E-03 0.0000000 1.135814E+03 6.365135E-02 -3.674643E-02 7.969473E-03 -1.789346E-03 3.114009E-03 0.0000000 4.950923E+02 1.427618E-01 -8.647185E-02 1.955017E-02 -4.477858E-03 9.814449E-03 0.0000000 2.247487E+02 2.541275E-01 -1.696735E-01 4.085035E-02 -9.140144E-03 1.474698E-02 0.0000000 1.053836E+02 3.009512E-01 -2.507089E-01 6.929003E-02 -1.610562E-02 3.911512E-02 0.0000000 5.019359E+01 1.766513E-01 -1.961156E-01 6.146984E-02 -1.334870E-02 9.170888E-03 0.0000000 2.224957E+01 6.936709E-02 1.457244E-01 -6.981302E-02 1.426027E-02 1.559878E-02 0.0000000 1.098265E+01 1.179579E-01 5.466706E-01 -3.517597E-01 8.931690E-02 -2.816844E-01 0.0000000 5.383665E+00 8.916187E-02 3.979434E-01 -3.828629E-01 8.885279E-02 -6.895261E-03 0.0000000 2.343685E+00 1.103630E-02 5.277007E-02 2.676401E-01 -6.368776E-02 -1.769781E-01 0.0000000 1.105202E+00 -3.546048E-04 -4.374537E-03 7.175950E-01 -2.783262E-01 1.443061E+00 0.0000000 4.878480E-01 1.057311E-04 3.204035E-04 3.020814E-01 -1.830071E-01 -1.029318E+00 0.0000000 8.959900E-02 1.114640E-05 -5.142077E-05 7.749514E-03 6.790937E-01 -1.307667E+00 0.0000000 3.342300E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.445420E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 0.0000000 3.421676E+03 3.890000E-04 -1.350000E-04 3.200000E-05 4.000000E-05 0.0000000 1.111387E+03 2.241000E-03 -7.770000E-04 1.850000E-04 2.290000E-04 0.0000000 4.251918E+02 9.821000E-03 -3.427000E-03 8.100000E-04 1.019000E-03 0.0000000 1.802623E+02 3.447100E-02 -1.218900E-02 2.906000E-03 3.602000E-03 0.0000000 8.206117E+01 9.746000E-02 -3.538800E-02 8.391000E-03 1.055000E-02 0.0000000 3.929726E+01 2.119850E-01 -7.991500E-02 1.919300E-02 2.370200E-02 0.0000000 1.941959E+01 3.339900E-01 -1.323350E-01 3.156400E-02 3.998800E-02 0.0000000 9.828899E+00 3.301370E-01 -1.354010E-01 3.341700E-02 4.043700E-02 0.0000000 5.016810E+00 1.522270E-01 3.200800E-02 -1.290700E-02 -1.207400E-02 0.0000000 2.487091E+00 2.042500E-02 3.338490E-01 -9.365900E-02 -1.189390E-01 0.0000000 1.198780E+00 -1.360000E-03 4.617730E-01 -1.499770E-01 -1.781000E-01 0.0000000 5.586950E-01 -1.195000E-03 2.812900E-01 -6.723400E-02 -1.238650E-01 0.0000000 2.089240E-01 -1.970000E-04 4.184300E-02 2.707590E-01 4.297220E-01 0.0000000 8.460800E-02 2.300000E-05 -4.002000E-03 5.758070E-01 6.507860E-01 0.0000000 3.325800E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 8.857680E+01 3.621000E-03 -4.122000E-03 0.0000000 2.620450E+01 2.576600E-02 -2.930700E-02 0.0000000 9.517470E+00 9.755600E-02 -1.150620E-01 0.0000000 3.822480E+00 2.363120E-01 -2.730680E-01 0.0000000 1.575120E+00 3.582860E-01 -3.144230E-01 0.0000000 6.289280E-01 3.685430E-01 4.209700E-02 0.0000000 2.344240E-01 2.354940E-01 5.914030E-01 0.0000000 7.681500E-02 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 2.221100E+00 4.235450E-01 5.231000E-01 7.741140E-01 $ MANGANESE (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ MANGANESE (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 25 $ S-TYPE FUNCTIONS 20 6 0 3.960805E+06 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 0.0000000 5.931155E+05 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 0.0000000 1.349768E+05 3.369253E-04 -1.609626E-04 3.869935E-05 -8.570592E-06 -1.667433E-05 0.0000000 3.823067E+04 1.420648E-03 -6.792348E-04 1.635110E-04 -3.619272E-05 -7.369999E-05 0.0000000 1.247154E+04 5.143683E-03 -2.466182E-03 5.941775E-04 -1.316146E-04 -2.529495E-04 0.0000000 4.501743E+03 1.648569E-02 -7.957629E-03 1.927737E-03 -4.266810E-04 -8.801425E-04 0.0000000 1.755212E+03 4.698560E-02 -2.307248E-02 5.641731E-03 -1.250270E-03 -2.365482E-03 0.0000000 7.273039E+02 1.162437E-01 -5.932956E-02 1.487848E-02 -3.294665E-03 -6.926354E-03 0.0000000 3.163678E+02 2.335277E-01 -1.299451E-01 3.414783E-02 -7.581860E-03 -1.393851E-02 0.0000000 1.430098E+02 3.292837E-01 -2.212352E-01 6.405794E-02 -1.422864E-02 -3.143840E-02 0.0000000 6.621805E+01 2.440304E-01 -2.292550E-01 7.557659E-02 -1.693796E-02 -2.625749E-02 0.0000000 2.991896E+01 7.219806E-02 3.580733E-02 -1.946070E-02 4.454298E-03 -1.048313E-02 0.0000000 1.430318E+01 7.687806E-02 5.107602E-01 -2.957874E-01 6.867042E-02 1.856472E-01 0.0000000 6.839451E+00 7.852235E-02 5.008307E-01 -4.521170E-01 1.113335E-01 1.524839E-01 0.0000000 3.012374E+00 1.294109E-02 9.011830E-02 1.224531E-01 -3.900820E-02 7.411368E-02 0.0000000 1.418808E+00 -3.784873E-04 -6.909909E-03 7.169756E-01 -2.215755E-01 -1.018097E+00 0.0000000 6.236240E-01 -2.503203E-05 -1.912925E-04 4.092712E-01 -2.544359E-01 2.980372E-01 0.0000000 1.340980E-01 -2.421517E-05 -6.032312E-04 2.221969E-02 2.865866E-01 1.971989E+00 0.0000000 6.554800E-02 3.462071E-05 5.621608E-04 -9.011202E-03 5.755741E-01 -1.179253E+00 0.0000000 2.958400E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.620586E+04 4.200000E-05 -1.500000E-05 3.000000E-06 4.000000E-06 0.0000000 3.836274E+03 3.730000E-04 -1.290000E-04 3.000000E-05 4.000000E-05 0.0000000 1.246048E+03 2.149000E-03 -7.480000E-04 1.720000E-04 2.260000E-04 0.0000000 4.767535E+02 9.445000E-03 -3.308000E-03 7.620000E-04 1.013000E-03 0.0000000 2.021895E+02 3.329700E-02 -1.181100E-02 2.726000E-03 3.575000E-03 0.0000000 9.209487E+01 9.475900E-02 -3.453300E-02 7.976000E-03 1.061200E-02 0.0000000 4.414720E+01 2.081440E-01 -7.878500E-02 1.828700E-02 2.390200E-02 0.0000000 2.185468E+01 3.318050E-01 -1.321830E-01 3.077600E-02 4.127900E-02 0.0000000 1.108596E+01 3.331750E-01 -1.371950E-01 3.237300E-02 4.147500E-02 0.0000000 5.674108E+00 1.576010E-01 2.707500E-02 -9.978000E-03 -9.458000E-03 0.0000000 2.823170E+00 2.144500E-02 3.288910E-01 -9.052900E-02 -1.236950E-01 0.0000000 1.368621E+00 -2.558000E-03 4.572800E-01 -1.380040E-01 -1.743920E-01 0.0000000 6.444310E-01 -2.027000E-03 2.889080E-01 -7.796500E-02 -1.291700E-01 0.0000000 2.483820E-01 -3.600000E-04 4.743300E-02 2.295600E-01 4.003480E-01 0.0000000 9.725500E-02 3.400000E-05 -3.522000E-03 5.761220E-01 6.696460E-01 0.0000000 3.663300E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 1.006630E+02 3.579000E-03 -3.454000E-03 0.0000000 2.983360E+01 2.582700E-02 -2.492500E-02 0.0000000 1.088940E+01 9.855900E-02 -9.763500E-02 0.0000000 4.393580E+00 2.383270E-01 -2.366920E-01 0.0000000 1.817820E+00 3.587070E-01 -2.923500E-01 0.0000000 7.278270E-01 3.650920E-01 -4.973000E-03 0.0000000 2.712950E-01 2.337380E-01 5.065880E-01 0.0000000 8.830900E-02 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 2.703200E+00 4.267760E-01 6.438000E-01 7.697990E-01 $ IRON (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ IRON (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 26 $ S-TYPE FUNCTIONS 20 6 0 4.316265E+06 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 0.0000000 6.463424E+05 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 0.0000000 1.470897E+05 3.290239E-04 -1.699525E-04 3.898393E-05 -8.438437E-06 -1.623079E-05 0.0000000 4.166152E+04 1.387355E-03 -7.171369E-04 1.647152E-04 -3.563151E-05 -7.157920E-05 0.0000000 1.359077E+04 5.023256E-03 -2.603625E-03 5.985980E-04 -1.295998E-04 -2.463958E-04 0.0000000 4.905750E+03 1.610140E-02 -8.399109E-03 1.942390E-03 -4.201534E-04 -8.544907E-04 0.0000000 1.912746E+03 4.590034E-02 -2.434109E-02 5.687237E-03 -1.231954E-03 -2.307593E-03 0.0000000 7.926043E+02 1.136154E-01 -6.251948E-02 1.501329E-02 -3.248922E-03 -6.728292E-03 0.0000000 3.448065E+02 2.283869E-01 -1.365929E-01 3.452455E-02 -7.493717E-03 -1.366165E-02 0.0000000 1.558999E+02 3.221159E-01 -2.312707E-01 6.495820E-02 -1.410102E-02 -3.062240E-02 0.0000000 7.223091E+01 2.383661E-01 -2.383734E-01 7.716194E-02 -1.691600E-02 -2.631137E-02 0.0000000 3.272506E+01 7.404667E-02 3.123837E-02 -1.873411E-02 4.218996E-03 -9.760183E-03 0.0000000 1.566762E+01 9.214197E-02 5.086818E-01 -3.009185E-01 6.833810E-02 1.801906E-01 0.0000000 7.503483E+00 9.339790E-02 4.987695E-01 -4.554661E-01 1.098201E-01 1.529634E-01 0.0000000 3.312223E+00 1.573965E-02 9.033552E-02 1.286463E-01 -4.009005E-02 5.505413E-02 0.0000000 1.558471E+00 -4.186682E-04 -6.005337E-03 7.183316E-01 -2.174739E-01 -9.551364E-01 0.0000000 6.839140E-01 5.376318E-05 2.312454E-04 4.051743E-01 -2.465135E-01 2.586813E-01 0.0000000 1.467570E-01 -3.816654E-05 -5.643680E-04 2.168227E-02 2.731435E-01 1.834049E+00 0.0000000 7.058300E-02 4.319603E-05 4.992260E-04 -8.343566E-03 5.748321E-01 -9.333240E-01 0.0000000 3.144900E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.774569E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 0.0000000 4.200721E+03 3.690000E-04 -1.300000E-04 2.900000E-05 4.200000E-05 0.0000000 1.364429E+03 2.129000E-03 -7.510000E-04 1.650000E-04 2.410000E-04 0.0000000 5.220806E+02 9.369000E-03 -3.329000E-03 7.340000E-04 1.085000E-03 0.0000000 2.214595E+02 3.309700E-02 -1.191200E-02 2.626000E-03 3.831000E-03 0.0000000 1.009096E+02 9.443100E-02 -3.493300E-02 7.725000E-03 1.142300E-02 0.0000000 4.840115E+01 2.080770E-01 -7.998900E-02 1.773300E-02 2.579200E-02 0.0000000 2.398536E+01 3.323330E-01 -1.346360E-01 3.005500E-02 4.481800E-02 0.0000000 1.218250E+01 3.329870E-01 -1.385980E-01 3.109400E-02 4.459800E-02 0.0000000 6.242298E+00 1.568430E-01 3.027800E-02 -1.004800E-02 -1.117700E-02 0.0000000 3.110944E+00 2.154900E-02 3.332160E-01 -8.830600E-02 -1.381340E-01 0.0000000 1.509958E+00 -2.095000E-03 4.561530E-01 -1.298240E-01 -1.882850E-01 0.0000000 7.108450E-01 -1.739000E-03 2.850510E-01 -7.693700E-02 -1.073990E-01 0.0000000 2.731900E-01 -3.000000E-04 4.614400E-02 2.126610E-01 4.448630E-01 0.0000000 1.042330E-01 2.900000E-05 -3.249000E-03 5.730610E-01 6.402390E-01 0.0000000 3.829100E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 1.133440E+02 3.530000E-03 -3.890000E-03 0.0000000 3.364140E+01 2.578400E-02 -2.844200E-02 0.0000000 1.233100E+01 9.911900E-02 -1.124290E-01 0.0000000 4.994780E+00 2.390730E-01 -2.742570E-01 0.0000000 2.072800E+00 3.571990E-01 -3.155460E-01 0.0000000 8.307530E-01 3.621880E-01 5.710900E-02 0.0000000 3.091780E-01 2.364610E-01 5.636040E-01 0.0000000 1.001300E-01 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 3.224300E+00 4.222490E-01 7.758000E-01 7.714680E-01 $ COBALT (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ COBALT (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 27 $ S-TYPE FUNCTIONS 20 6 0 4.675675E+06 7.979026E-06 -4.200240E-06 9.592692E-07 -2.028840E-07 -3.863053E-07 0.0000000 7.001615E+05 6.204071E-05 -3.265831E-05 7.461851E-06 -1.577580E-06 -3.068788E-06 0.0000000 1.593373E+05 3.261735E-04 -1.717644E-04 3.923137E-05 -8.298813E-06 -1.564826E-05 0.0000000 4.513046E+04 1.375360E-03 -7.247853E-04 1.657706E-04 -3.504154E-05 -6.883588E-05 0.0000000 1.472238E+04 4.979997E-03 -2.631462E-03 6.024335E-04 -1.274655E-04 -2.377367E-04 0.0000000 5.314222E+03 1.596434E-02 -8.489272E-03 1.955217E-03 -4.132695E-04 -8.213173E-04 0.0000000 2.072018E+03 4.552086E-02 -2.460619E-02 5.726326E-03 -1.212261E-03 -2.229630E-03 0.0000000 8.586188E+02 1.127385E-01 -6.322059E-02 1.512984E-02 -3.199318E-03 -6.467841E-03 0.0000000 3.735497E+02 2.268262E-01 -1.381957E-01 3.483973E-02 -7.390972E-03 -1.325463E-02 0.0000000 1.689229E+02 3.203074E-01 -2.340680E-01 6.570351E-02 -1.393649E-02 -2.946686E-02 0.0000000 7.829639E+01 2.374021E-01 -2.415002E-01 7.831503E-02 -1.678575E-02 -2.599066E-02 0.0000000 3.552123E+01 7.477686E-02 3.035312E-02 -1.877037E-02 4.149856E-03 -8.499807E-03 0.0000000 1.704144E+01 9.581872E-02 5.101341E-01 -3.062663E-01 6.797646E-02 1.727316E-01 0.0000000 8.173000E+00 9.649911E-02 4.974939E-01 -4.566429E-01 1.075807E-01 1.512189E-01 0.0000000 3.610318E+00 1.623362E-02 8.970746E-02 1.378169E-01 -4.166022E-02 3.554509E-02 0.0000000 1.697047E+00 -4.535497E-04 -5.941034E-03 7.193676E-01 -2.128044E-01 -8.829353E-01 0.0000000 7.435320E-01 5.113519E-05 2.175362E-04 3.992579E-01 -2.381360E-01 2.143530E-01 0.0000000 1.583440E-01 -4.174508E-05 -5.480155E-04 2.079933E-02 2.650788E-01 1.711865E+00 0.0000000 7.503600E-02 4.027577E-05 4.525804E-04 -7.820663E-03 5.722774E-01 -7.140037E-01 0.0000000 3.309100E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 1.926778E+04 4.100000E-05 -1.500000E-05 -3.000000E-06 5.000000E-06 0.0000000 4.560986E+03 3.690000E-04 -1.310000E-04 -2.900000E-05 4.500000E-05 0.0000000 1.481436E+03 2.128000E-03 -7.580000E-04 -1.670000E-04 2.550000E-04 0.0000000 5.668671E+02 9.372000E-03 -3.363000E-03 -7.420000E-04 1.144000E-03 0.0000000 2.404910E+02 3.315500E-02 -1.205400E-02 -2.662000E-03 4.061000E-03 0.0000000 1.096105E+02 9.475200E-02 -3.542400E-02 -7.841000E-03 1.209500E-02 0.0000000 5.259491E+01 2.090930E-01 -8.128700E-02 -1.805100E-02 2.747600E-02 0.0000000 2.608361E+01 3.337220E-01 -1.369080E-01 -3.058000E-02 4.755700E-02 0.0000000 1.326143E+01 3.322080E-01 -1.390190E-01 -3.131200E-02 4.730200E-02 0.0000000 6.799778E+00 1.546130E-01 3.546800E-02 1.131100E-02 -1.441800E-02 0.0000000 3.393414E+00 2.090200E-02 3.384980E-01 8.999000E-02 -1.500620E-01 0.0000000 1.648766E+00 -2.024000E-03 4.544330E-01 1.307330E-01 -1.990920E-01 0.0000000 7.762820E-01 -1.697000E-03 2.797930E-01 7.180800E-02 -7.978300E-02 0.0000000 2.980030E-01 -2.800000E-04 4.477600E-02 -2.216580E-01 4.590350E-01 0.0000000 1.136180E-01 2.600000E-05 -3.151000E-03 -5.710250E-01 6.174950E-01 0.0000000 4.162400E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 1.262640E+02 3.510000E-03 -4.067000E-03 0.0000000 3.752260E+01 2.588400E-02 -3.005300E-02 0.0000000 1.380210E+01 1.000580E-01 -1.196200E-01 0.0000000 5.609270E+00 2.405470E-01 -2.915130E-01 0.0000000 2.333690E+00 3.568430E-01 -3.180480E-01 0.0000000 9.364150E-01 3.595790E-01 9.169800E-02 0.0000000 3.482370E-01 2.366290E-01 5.608230E-01 0.0000000 1.123530E-01 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 3.772400E+00 4.239660E-01 9.170000E-01 7.684290E-01 $ NICKEL (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ NICKEL (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 28 $ S-TYPE FUNCTIONS 20 6 0 5.045991E+06 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 0.0000000 7.556142E+05 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 0.0000000 1.719568E+05 3.355800E-04 -1.495928E-04 3.923843E-05 -8.237182E-06 -1.590447E-05 0.0000000 4.870479E+04 1.415075E-03 -6.313009E-04 1.657868E-04 -3.478105E-05 -6.981394E-05 0.0000000 1.588841E+04 5.124444E-03 -2.293052E-03 6.025905E-04 -1.265265E-04 -2.417848E-04 0.0000000 5.735123E+03 1.643256E-02 -7.405123E-03 1.955662E-03 -4.102589E-04 -8.326195E-04 0.0000000 2.236137E+03 4.689398E-02 -2.152032E-02 5.730391E-03 -1.203834E-03 -2.270294E-03 0.0000000 9.266468E+02 1.163534E-01 -5.560974E-02 1.514756E-02 -3.179062E-03 -6.557427E-03 0.0000000 4.031743E+02 2.350511E-01 -1.230176E-01 3.493499E-02 -7.353828E-03 -1.354288E-02 0.0000000 1.823476E+02 3.350184E-01 -2.130104E-01 6.598072E-02 -1.389022E-02 -2.989768E-02 0.0000000 8.454885E+01 2.534779E-01 -2.265837E-01 7.893083E-02 -1.677875E-02 -2.693106E-02 0.0000000 3.839634E+01 7.300901E-02 3.546796E-02 -1.906249E-02 4.163378E-03 -7.827693E-03 0.0000000 1.845859E+01 6.184244E-02 5.181697E-01 -3.095921E-01 6.814703E-02 1.741667E-01 0.0000000 8.863548E+00 6.302956E-02 5.025630E-01 -4.558610E-01 1.061029E-01 1.595468E-01 0.0000000 3.916227E+00 1.008063E-02 8.955674E-02 1.482931E-01 -4.339980E-02 1.995550E-02 0.0000000 1.838870E+00 -2.244528E-04 -7.031311E-03 7.134039E-01 -2.094950E-01 -8.897000E-01 0.0000000 8.043620E-01 -5.932767E-05 -4.339167E-04 3.976063E-01 -2.310271E-01 2.486892E-01 0.0000000 1.697970E-01 -1.158562E-05 -5.831711E-04 2.295523E-02 2.590532E-01 1.613012E+00 0.0000000 7.930600E-02 8.115109E-06 4.228788E-04 -9.151758E-03 5.691426E-01 -5.990277E-01 0.0000000 3.467700E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 2.102792E+04 4.100000E-05 -1.500000E-05 3.000000E-06 6.000000E-06 0.0000000 4.977560E+03 3.630000E-04 -1.290000E-04 2.600000E-05 5.300000E-05 0.0000000 1.616740E+03 2.097000E-03 -7.490000E-04 1.520000E-04 3.050000E-04 0.0000000 6.186718E+02 9.250000E-03 -3.328000E-03 6.780000E-04 1.364000E-03 0.0000000 2.625183E+02 3.279600E-02 -1.194700E-02 2.427000E-03 4.876000E-03 0.0000000 1.196907E+02 9.400400E-02 -3.524200E-02 7.201000E-03 1.450300E-02 0.0000000 5.746585E+01 2.082800E-01 -8.120400E-02 1.657800E-02 3.329600E-02 0.0000000 2.852829E+01 3.336540E-01 -1.374930E-01 2.839200E-02 5.748200E-02 0.0000000 1.452148E+01 3.329040E-01 -1.392260E-01 2.859900E-02 5.870200E-02 0.0000000 7.453850E+00 1.553720E-01 3.601600E-02 -1.013200E-02 -1.990400E-02 0.0000000 3.723553E+00 2.085900E-02 3.391280E-01 -8.291200E-02 -1.946950E-01 0.0000000 1.809813E+00 -2.440000E-03 4.504720E-01 -1.159980E-01 -2.396130E-01 0.0000000 8.513360E-01 -1.998000E-03 2.817830E-01 -7.279500E-02 -2.232000E-03 0.0000000 3.248140E-01 -3.380000E-04 4.789800E-02 1.956400E-01 5.214350E-01 0.0000000 1.195220E-01 3.500000E-05 -2.987000E-03 5.670990E-01 5.455400E-01 0.0000000 4.236600E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 1.402527E+02 3.376000E-03 -3.495000E-03 0.0000000 4.172610E+01 2.514100E-02 -2.601500E-02 0.0000000 1.539810E+01 9.774600E-02 -1.038760E-01 0.0000000 6.277100E+00 2.347090E-01 -2.520700E-01 0.0000000 2.618500E+00 3.469450E-01 -2.945800E-01 0.0000000 1.052600E+00 3.510680E-01 1.152000E-03 0.0000000 3.916000E-01 2.502550E-01 4.385890E-01 0.0000000 1.262000E-01 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 4.345500E+00 4.174290E-01 1.068000E+00 7.714830E-01 $ COPPER (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ COPPER (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 29 $ S-TYPE FUNCTIONS 20 6 0 5.430321E+06 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 0.0000000 8.131665E+05 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 0.0000000 1.850544E+05 3.188964E-04 -1.801238E-04 3.968892E-05 -8.014808E-06 -1.432517E-05 0.0000000 5.241466E+04 1.344687E-03 -7.600455E-04 1.677200E-04 -3.383992E-05 -6.270946E-05 0.0000000 1.709868E+04 4.869050E-03 -2.759348E-03 6.095101E-04 -1.231191E-04 -2.179490E-04 0.0000000 6.171994E+03 1.561013E-02 -8.900970E-03 1.978846E-03 -3.992085E-04 -7.474316E-04 0.0000000 2.406481E+03 4.452077E-02 -2.579378E-02 5.798049E-03 -1.171900E-03 -2.049271E-03 0.0000000 9.972584E+02 1.103111E-01 -6.623861E-02 1.534158E-02 -3.096141E-03 -5.885203E-03 0.0000000 4.339289E+02 2.220342E-01 -1.445927E-01 3.540484E-02 -7.171993E-03 -1.226885E-02 0.0000000 1.962869E+02 3.133739E-01 -2.440110E-01 6.702098E-02 -1.356621E-02 -2.683147E-02 0.0000000 9.104280E+01 2.315121E-01 -2.504837E-01 8.026945E-02 -1.643989E-02 -2.479261E-02 0.0000000 4.138425E+01 7.640920E-02 2.852577E-02 -1.927231E-02 4.107628E-03 -5.984746E-03 0.0000000 1.993278E+01 1.103818E-01 5.115874E-01 -3.160129E-01 6.693964E-02 1.557124E-01 0.0000000 9.581891E+00 1.094372E-01 4.928061E-01 -4.573162E-01 1.028221E-01 1.436683E-01 0.0000000 4.234516E+00 1.836311E-02 8.788437E-02 1.550841E-01 -4.422945E-02 8.374103E-03 0.0000000 1.985814E+00 -6.043084E-04 -5.820281E-03 7.202872E-01 -2.031191E-01 -7.460711E-01 0.0000000 8.670830E-01 5.092245E-05 2.013508E-04 3.885122E-01 -2.230022E-01 1.244367E-01 0.0000000 1.813390E-01 -5.540730E-05 -5.182553E-04 1.924326E-02 2.517975E-01 1.510110E+00 0.0000000 8.365700E-02 3.969482E-05 3.731503E-04 -7.103807E-03 5.650091E-01 -3.477122E-01 0.0000000 3.626700E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 2.276057E+04 4.000000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 0.0000000 5.387679E+03 3.610000E-04 -1.310000E-04 2.500000E-05 4.900000E-05 0.0000000 1.749945E+03 2.083000E-03 -7.550000E-04 1.470000E-04 2.780000E-04 0.0000000 6.696653E+02 9.197000E-03 -3.359000E-03 6.560000E-04 1.253000E-03 0.0000000 2.841948E+02 3.266000E-02 -1.208100E-02 2.351000E-03 4.447000E-03 0.0000000 1.296077E+02 9.379500E-02 -3.570300E-02 7.004000E-03 1.337000E-02 0.0000000 6.225415E+01 2.082740E-01 -8.250200E-02 1.613100E-02 3.046900E-02 0.0000000 3.092964E+01 3.339930E-01 -1.398900E-01 2.777000E-02 5.344700E-02 0.0000000 1.575827E+01 3.324930E-01 -1.407290E-01 2.756700E-02 5.263900E-02 0.0000000 8.094211E+00 1.547280E-01 3.876600E-02 -1.011500E-02 -1.688100E-02 0.0000000 4.046921E+00 2.127100E-02 3.426950E-01 -8.100900E-02 -1.794480E-01 0.0000000 1.967869E+00 -1.690000E-03 4.523100E-01 -1.104090E-01 -2.095880E-01 0.0000000 9.252950E-01 -1.516000E-03 2.770540E-01 -7.173200E-02 -3.963300E-02 0.0000000 3.529920E-01 -2.420000E-04 4.388500E-02 1.879300E-01 5.021300E-01 0.0000000 1.273070E-01 2.300000E-05 -2.802000E-03 5.646290E-01 5.811110E-01 0.0000000 4.435600E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 1.738970E+02 2.700000E-03 -3.363000E-03 0.0000000 5.188690E+01 2.090900E-02 -2.607900E-02 0.0000000 1.934190E+01 8.440800E-02 -1.082310E-01 0.0000000 7.975720E+00 2.139990E-01 -2.822170E-01 0.0000000 3.398230E+00 3.359800E-01 -3.471900E-01 0.0000000 1.409320E+00 3.573010E-01 2.671100E-02 0.0000000 5.488580E-01 2.645780E-01 4.920470E-01 0.0000000 1.901990E-01 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 5.028600E+00 4.242800E-01 1.259400E+00 7.630250E-01 $ ZINC (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ ZINC (20s,16p,8d,2f) -> [6s,5p,3d,1f] a 30 $ S-TYPE FUNCTIONS 20 6 0 5.820021E+06 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.435910E-07 0.0000000 8.715234E+05 6.647410E-05 -2.052720E-05 7.754163E-06 1.552973E-06 -4.336894E-06 0.0000000 1.983350E+05 3.494962E-04 -1.079859E-04 4.076019E-05 8.161259E-06 -2.197572E-05 0.0000000 5.617631E+04 1.473832E-03 -4.558577E-04 1.722811E-04 3.450747E-05 -9.747392E-05 0.0000000 1.832582E+04 5.338330E-03 -1.657758E-03 6.259370E-04 1.253275E-04 -3.331615E-04 0.0000000 6.614955E+03 1.712708E-02 -5.368492E-03 2.032855E-03 4.072990E-04 -1.166192E-03 0.0000000 2.579199E+03 4.894085E-02 -1.571249E-02 5.954646E-03 1.192734E-03 -3.119308E-03 0.0000000 1.068849E+03 1.217934E-01 -4.122558E-02 1.576640E-02 3.163140E-03 -9.239504E-03 0.0000000 4.651045E+02 2.476589E-01 -9.406459E-02 3.637638E-02 7.303942E-03 -1.855471E-02 0.0000000 2.104130E+02 3.582431E-01 -1.719954E-01 6.892343E-02 1.391279E-02 -4.281189E-02 0.0000000 9.761629E+01 2.798174E-01 -1.958523E-01 8.238093E-02 1.670620E-02 -3.571095E-02 0.0000000 4.438020E+01 6.857491E-02 4.532907E-02 -2.011360E-02 -4.035586E-03 -1.638350E-02 0.0000000 2.142308E+01 -1.311092E-03 5.244442E-01 -3.252526E-01 -6.968861E-02 2.644664E-01 0.0000000 1.030891E+01 1.914001E-03 5.006142E-01 -4.602899E-01 -1.030105E-01 2.086588E-01 0.0000000 4.553645E+00 -8.759220E-04 8.945527E-02 1.635546E-01 4.471442E-02 -1.774382E-02 0.0000000 2.132821E+00 3.740096E-04 -2.146262E-03 7.297118E-01 2.150027E-01 -1.353873E+00 0.0000000 9.296970E-01 -1.401399E-04 2.112113E-03 3.769751E-01 2.220163E-01 8.182926E-01 0.0000000 1.921470E-01 4.757132E-05 -4.133980E-04 1.433224E-02 -3.114776E-01 1.695036E+00 0.0000000 8.759500E-02 -3.642711E-05 3.209752E-04 -6.671210E-03 -5.693429E-01 -1.388656E+00 0.0000000 3.770200E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 5 0 2.441198E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 0.0000000 5.778518E+03 3.610000E-04 -1.350000E-04 2.500000E-05 4.200000E-05 0.0000000 1.876862E+03 2.088000E-03 -7.820000E-04 1.440000E-04 2.380000E-04 0.0000000 7.182361E+02 9.221000E-03 -3.478000E-03 6.450000E-04 1.088000E-03 0.0000000 3.048327E+02 3.277300E-02 -1.252000E-02 2.311000E-03 3.821000E-03 0.0000000 1.390453E+02 9.417900E-02 -3.701600E-02 6.898000E-03 1.164400E-02 0.0000000 6.680417E+01 2.091320E-01 -8.555900E-02 1.588200E-02 2.616700E-02 0.0000000 3.320699E+01 3.345690E-01 -1.447180E-01 2.735000E-02 4.675000E-02 0.0000000 1.692816E+01 3.303590E-01 -1.434420E-01 2.662100E-02 4.330900E-02 0.0000000 8.696229E+00 1.523470E-01 4.359500E-02 -1.085800E-02 -1.342900E-02 0.0000000 4.350510E+00 2.298400E-02 3.488880E-01 -7.985300E-02 -1.538970E-01 0.0000000 2.116523E+00 1.607000E-03 4.538650E-01 -1.061270E-01 -1.674130E-01 0.0000000 9.953870E-01 4.680000E-04 2.685940E-01 -6.888300E-02 -8.499500E-02 0.0000000 3.781120E-01 6.600000E-05 3.886800E-02 1.843850E-01 4.508130E-01 0.0000000 1.345790E-01 -2.000000E-06 -2.492000E-03 5.617880E-01 6.408690E-01 0.0000000 4.628200E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 3 0 2.056177E+02 2.342000E-03 3.279000E-03 0.0000000 6.144981E+01 1.860600E-02 2.617600E-02 0.0000000 2.305689E+01 7.710200E-02 1.113670E-01 0.0000000 9.577739E+00 2.020260E-01 3.045810E-01 0.0000000 4.133734E+00 3.294540E-01 3.862990E-01 0.0000000 1.747518E+00 3.609760E-01 -5.837500E-02 0.0000000 6.995600E-01 2.716570E-01 -5.388760E-01 0.0000000 2.516080E-01 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 1 0 5.734400E+00 4.311320E-01 1.461500E+00 7.546420E-01 $ GALLIUM (14s,11p,6d) -> [5s,4p,2d] $ GALLIUM (14s,11p,6d) -> [5s,4p,2d] a 31 $ S-TYPE FUNCTIONS 14 5 0 485130.0000000 0.0002068 -0.0000643 0.0000245 -0.0000057 0.0000000 72719.0000000 0.0016047 -0.0004954 0.0001895 -0.0000440 0.0000000 16552.0000000 0.0083402 -0.0026208 0.0009964 -0.0002305 0.0000000 4687.8000000 0.0340248 -0.0106839 0.0041082 -0.0009544 0.0000000 1529.1000000 0.1111699 -0.0374123 0.0142938 -0.0033055 0.0000000 551.8100000 0.2753930 -0.1009636 0.0398034 -0.0092888 0.0000000 215.1800000 0.4212628 -0.2145141 0.0855940 -0.0198644 0.0000000 88.1740000 0.2738906 -0.1752297 0.0796305 -0.0190888 0.0000000 27.1540000 0.0283720 0.4831599 -0.2939107 0.0732356 0.0000000 11.5030000 -0.0062931 0.6323677 -0.5263914 0.1341526 0.0000000 3.3018000 0.0020606 0.0684942 0.5864249 -0.1831929 0.0000000 1.3314000 -0.0009269 -0.0118712 0.6726347 -0.3571308 0.0000000 0.1931600 0.0002273 0.0026652 0.0276123 0.6246013 0.0000000 0.0708950 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 3248.6000000 0.0015260 -0.0005803 0.0000950 0.0000000 769.9700000 0.0127486 -0.0048647 0.0007832 0.0000000 248.2000000 0.0633742 -0.0248394 0.0040855 0.0000000 93.3640000 0.2065775 -0.0841759 0.0135987 0.0000000 38.2510000 0.4092963 -0.1800885 0.0302695 0.0000000 16.4220000 0.3919183 -0.1585555 0.0241790 0.0000000 6.7918000 0.1029441 0.2355376 -0.0423777 0.0000000 2.8336000 -0.0007203 0.5820587 -0.1265661 0.0000000 1.1062000 0.0020950 0.3366619 -0.0499444 0.0000000 0.2225000 -0.0003290 0.0171912 0.4494199 0.0000000 0.0617720 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 2 0 65.3370000 0.0273825 0.0000000 18.4970000 0.1510805 0.0000000 6.3150000 0.3749217 0.0000000 2.1635000 0.4750799 0.0000000 0.6667500 0.2982750 0.0000000 0.1884000 0.0000000 1.0000000 $ GERMANIUM (14s,11p,6d) -> [5s,4p,2d] $ GERMANIUM (14s,11p,6d) -> [5s,4p,2d] a 32 $ S-TYPE FUNCTIONS 14 5 0 521800.0000000 0.0002045 -0.0000638 0.0000246 -0.0000063 0.0000000 78214.0000000 0.0015868 -0.0004916 0.0001900 -0.0000486 0.0000000 17803.0000000 0.0082480 -0.0026002 0.0009993 -0.0002553 0.0000000 5041.9000000 0.0336649 -0.0106080 0.0041200 -0.0010560 0.0000000 1644.5000000 0.1101249 -0.0371602 0.0143557 -0.0036674 0.0000000 593.4300000 0.2735607 -0.1005790 0.0400375 -0.0103053 0.0000000 231.3600000 0.4210670 -0.2143977 0.0865794 -0.0222200 0.0000000 94.7620000 0.2766791 -0.1782617 0.0815861 -0.0215275 0.0000000 29.2740000 0.0292180 0.4777404 -0.2934770 0.0806752 0.0000000 12.4500000 -0.0065903 0.6355983 -0.5367983 0.1524958 0.0000000 3.6463000 0.0022430 0.0722174 0.5637985 -0.1980528 0.0000000 1.5025000 -0.0010382 -0.0127265 0.6947182 -0.4073954 0.0000000 0.2450300 0.0002695 0.0029608 0.0315730 0.6477288 0.0000000 0.0915940 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 3568.1000000 0.0014591 -0.0005630 0.0001115 0.0000000 845.7200000 0.0122176 -0.0047354 0.0009212 0.0000000 272.7400000 0.0610490 -0.0242643 0.0048273 0.0000000 102.6800000 0.2008039 -0.0830900 0.0162272 0.0000000 42.1480000 0.4038942 -0.1800247 0.0366354 0.0000000 18.1490000 0.3970027 -0.1663295 0.0307867 0.0000000 7.5934000 0.1105481 0.2193717 -0.0480643 0.0000000 3.1964000 0.0000768 0.5820239 -0.1559804 0.0000000 1.2743000 0.0021263 0.3477720 -0.0632370 0.0000000 0.2825800 -0.0003744 0.0192455 0.5040819 0.0000000 0.0840900 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 2 0 74.7620000 0.0257684 0.0000000 21.3020000 0.1454421 0.0000000 7.3436000 0.3713721 0.0000000 2.5651000 0.4800002 0.0000000 0.8197000 0.2896800 0.0000000 0.2470000 0.0000000 1.0000000 $ ARSENIC (14s,11p,6d) -> [5s,4p,2d] $ ARSENIC (14s,11p,6d) -> [5s,4p,2d] a 33 $ S-TYPE FUNCTIONS 14 5 0 559583.7900000 0.0002024 -0.0000634 0.0000246 -0.0000068 0.0000000 83879.3300000 0.0015709 -0.0004883 0.0001907 -0.0000525 0.0000000 19092.6680000 0.0081662 -0.0025821 0.0010031 -0.0002756 0.0000000 5407.3925000 0.0333399 -0.0105402 0.0041353 -0.0011389 0.0000000 1763.7559000 0.1091726 -0.0369325 0.0144259 -0.0039646 0.0000000 636.4567200 0.2718853 -0.1002355 0.0402962 -0.0111423 0.0000000 248.0884300 0.4208509 -0.2142948 0.0875670 -0.0241991 0.0000000 101.5785100 0.2792257 -0.1810526 0.0835178 -0.0236339 0.0000000 31.4755130 0.0300301 0.4725410 -0.2932935 0.0866317 0.0000000 13.4372820 -0.0068804 0.6386194 -0.5470520 0.1685839 0.0000000 4.0086900 0.0024240 0.0758107 0.5438738 -0.2091425 0.0000000 1.6849290 -0.0011491 -0.0135278 0.7143591 -0.4500918 0.0000000 0.3000190 0.0003095 0.0031970 0.0353443 0.6603978 0.0000000 0.1135870 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 3886.3564000 0.0014097 -0.0005519 0.0001236 0.0000000 921.2020100 0.0118277 -0.0046550 0.0010240 0.0000000 297.1931900 0.0593280 -0.0239176 0.0053805 0.0000000 111.9750800 0.1965115 -0.0825627 0.0182443 0.0000000 46.0346210 0.3997891 -0.1806791 0.0415979 0.0000000 19.8741940 0.4004653 -0.1724848 0.0362998 0.0000000 8.3860880 0.1164196 0.2086700 -0.0523569 0.0000000 3.5587280 0.0006918 0.5823622 -0.1791667 0.0000000 1.4472820 0.0021633 0.3537465 -0.0740477 0.0000000 0.3477790 -0.0004150 0.0206439 0.5358094 0.0000000 0.1076990 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 2 0 84.4242340 0.0245288 0.0000000 24.1815890 0.1411340 0.0000000 8.4017770 0.3687579 0.0000000 2.9805020 0.4840626 0.0000000 0.9790030 0.2824434 0.0000000 0.3098000 0.0000000 1.0000000 $ SELENIUM (14s,11p,6d) -> [5s,4p,2d] $ SELENIUM (14s,11p,6d) -> [5s,4p,2d] a 34 $ S-TYPE FUNCTIONS 14 5 0 598990.0000000 0.0002004 -0.0000629 0.0000247 -0.0000072 0.0000000 89783.0000000 0.0015554 -0.0004850 0.0001913 -0.0000559 0.0000000 20435.0000000 0.0080872 -0.0025644 0.0010068 -0.0002938 0.0000000 5786.9000000 0.0330344 -0.0104761 0.0041514 -0.0012136 0.0000000 1887.3000000 0.1082924 -0.0367223 0.0144991 -0.0042340 0.0000000 680.9700000 0.2703361 -0.0999225 0.0405658 -0.0119035 0.0000000 265.3900000 0.4206236 -0.2141973 0.0885364 -0.0260206 0.0000000 108.6300000 0.2815922 -0.1836593 0.0854212 -0.0256148 0.0000000 33.7600000 0.0308110 0.4675454 -0.2932581 0.0919427 0.0000000 14.4650000 -0.0071617 0.6414740 -0.5570727 0.1838700 0.0000000 4.3890000 0.0026022 0.0792569 0.5261436 -0.2188461 0.0000000 1.8783000 -0.0012583 -0.0142697 0.7320371 -0.4896524 0.0000000 0.3585900 0.0003465 0.0033792 0.0388246 0.6775818 0.0000000 0.1364900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 4135.6000000 0.0014127 -0.0005610 0.0001366 0.0000000 980.3400000 0.0118588 -0.0047340 0.0011308 0.0000000 316.3500000 0.0595153 -0.0243504 0.0059581 0.0000000 119.2500000 0.1972201 -0.0841071 0.0201866 0.0000000 49.0680000 0.4007439 -0.1841384 0.0461939 0.0000000 21.2120000 0.3994740 -0.1735004 0.0394050 0.0000000 8.9462000 0.1153364 0.2167263 -0.0592846 0.0000000 3.8236000 0.0002219 0.5850099 -0.2014663 0.0000000 1.5883000 0.0022838 0.3416816 -0.0687821 0.0000000 0.4096900 -0.0004756 0.0199125 0.5595944 0.0000000 0.1245900 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 2 0 94.4720000 0.0234982 0.0000000 27.1800000 0.1375183 0.0000000 9.5068000 0.3664824 0.0000000 3.4168000 0.4874717 0.0000000 1.1479000 0.2765769 0.0000000 0.3682000 0.0000000 1.0000000 $ BROMINE (14s,11p,6d) -> [5s,4p,2d] $ BROMINE (14s,11p,6d) -> [5s,4p,2d] a 35 $ S-TYPE FUNCTIONS 14 5 0 640100.0000000 0.0001984 -0.0000625 0.0000248 -0.0000076 0.0000000 95938.0000000 0.0015400 -0.0004816 0.0001919 -0.0000588 0.0000000 21833.0000000 0.0080096 -0.0025466 0.0010100 -0.0003092 0.0000000 6181.9000000 0.0327341 -0.0104112 0.0041659 -0.0012766 0.0000000 2015.7000000 0.1074480 -0.0365179 0.0145683 -0.0044634 0.0000000 727.1000000 0.2688946 -0.0996295 0.0408345 -0.0125575 0.0000000 283.2800000 0.4204411 -0.2141310 0.0894859 -0.0276145 0.0000000 115.9100000 0.2838041 -0.1860911 0.0872786 -0.0273945 0.0000000 36.1240000 0.0315455 0.4628261 -0.2933644 0.0964094 0.0000000 15.5320000 -0.0074268 0.6441141 -0.5667109 0.1976871 0.0000000 4.7857000 0.0027728 0.0825502 0.5105658 -0.2266693 0.0000000 2.0817000 -0.0013635 -0.0149694 0.7477214 -0.5241165 0.0000000 0.4202800 0.0003812 0.0035288 0.0421512 0.6889865 0.0000000 0.1606900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 4340.8000000 0.0014448 -0.0005819 0.0001518 0.0000000 1028.9000000 0.0121288 -0.0049065 0.0012563 0.0000000 332.0200000 0.0608077 -0.0252514 0.0066224 0.0000000 125.1600000 0.2009358 -0.0869445 0.0223816 0.0000000 51.5110000 0.4047419 -0.1893422 0.0509717 0.0000000 22.2810000 0.3957151 -0.1710882 0.0414009 0.0000000 9.3417000 0.1102213 0.2368755 -0.0703970 0.0000000 4.0132000 -0.0009090 0.5898400 -0.2232540 0.0000000 1.7002000 0.0024832 0.3171944 -0.0564179 0.0000000 0.4719400 -0.0005744 0.0179833 0.5808079 0.0000000 0.1442100 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 2 0 104.8300000 0.0226583 0.0000000 30.2720000 0.1345895 0.0000000 10.6490000 0.3647181 0.0000000 3.8696000 0.4904196 0.0000000 1.3239000 0.2713885 0.0000000 0.4098000 0.0000000 1.0000000 $ KRYPTON (14s,11p,6d) -> [5s,4p,2d] $ KRYPTON (14s,11p,6d) -> [5s,4p,2d] a 36 $ S-TYPE FUNCTIONS 14 5 0 681358.8200000 0.0001969 -0.0000622 0.0000249 -0.0000079 0.0000000 102126.4800000 0.0015286 -0.0004794 0.0001928 -0.0000614 0.0000000 23243.7100000 0.0079500 -0.0025341 0.0010149 -0.0003230 0.0000000 6582.0073000 0.0324938 -0.0103636 0.0041857 -0.0013330 0.0000000 2146.4286000 0.1067240 -0.0363516 0.0146459 -0.0046672 0.0000000 774.3378200 0.2675701 -0.0993737 0.0411070 -0.0131352 0.0000000 301.6702000 0.4201851 -0.2140610 0.0903955 -0.0290342 0.0000000 123.4118400 0.2858015 -0.1883192 0.0890623 -0.0290173 0.0000000 38.5675510 0.0322461 0.4583816 -0.2935718 0.1002664 0.0000000 16.6373790 -0.0076828 0.6465664 -0.5759698 0.2103818 0.0000000 5.1987950 0.0029393 0.0856579 0.4968578 -0.2332471 0.0000000 2.2948140 -0.0014662 -0.0156123 0.7616895 -0.5546497 0.0000000 0.4852110 0.0004144 0.0036490 0.0453267 0.6969522 0.0000000 0.1862700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 4 0 4474.2699000 0.0015195 -0.0006208 0.0001701 0.0000000 1060.5790000 0.0127424 -0.0052212 0.0014064 0.0000000 342.2081200 0.0636465 -0.0268463 0.0073963 0.0000000 128.9984200 0.2085635 -0.0915823 0.0248254 0.0000000 53.0872220 0.4122423 -0.1968164 0.0557155 0.0000000 22.9594250 0.3878103 -0.1634750 0.0412132 0.0000000 9.5073000 0.1003820 0.2738204 -0.0876057 0.0000000 4.0830550 -0.0025078 0.5981592 -0.2440586 0.0000000 1.7504460 0.0027139 0.2750453 -0.0295007 0.0000000 0.5291900 -0.0006977 0.0127706 0.6012295 0.0000000 0.1643690 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 2 0 115.5253200 0.0219557 0.0000000 33.4652460 0.1321620 0.0000000 11.8304590 0.3633484 0.0000000 4.3397710 0.4929582 0.0000000 1.5075240 0.2667560 0.0000000 0.5030000 0.0000000 1.0000000 ergo-3.8/basis/aug-cc-pV5Z0000755000175000017500000124137113427502153012244 00000000000000$ aug-cc-pV5Z EMSL Basis Set Exchange Library 11/10/15 12:42 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li : Unofficial set from D. Feller. $ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: Unofficial set from D. Feller. $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., 123, 064107 (2005) $ Ga - Kr: A.K. Wilson, D.E. Woon,K.A. Peterson, T.H.Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) $ $ Elements References $ -------- --------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Diffuse s exponent - S. Mielke $ He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). $ B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, $ 6796 (1992). $ Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ $ HYDROGEN (9s,5p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ HYDROGEN (1s,1p,1d,1f,1g) a 1 $ S-TYPE FUNCTIONS 9 6 0 402.0000000 0.0002790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 60.2400000 0.0021650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.7300000 0.0112010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.9050000 0.0448780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2830000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4655000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1811000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0727900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0207000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 5 0 4.5160000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7120000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6490000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2460000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0744000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 2.9500000 1.0000000 0.0000000 0.0000000 0.0000000 1.2060000 0.0000000 1.0000000 0.0000000 0.0000000 0.4930000 0.0000000 0.0000000 1.0000000 0.0000000 0.1560000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.5060000 1.0000000 0.0000000 0.0000000 0.8750000 0.0000000 1.0000000 0.0000000 0.2740000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.3580000 1.0000000 0.0000000 0.5430000 0.0000000 1.0000000 $ HELIUM (9s,5p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ HELIUM (1s,1p,1d,1f,1g) a 2 $ S-TYPE FUNCTIONS 9 6 0 1145.0000000 0.0003590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 171.7000000 0.0027710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 39.0700000 0.0142510 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.0400000 0.0555660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5660000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2400000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4473000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1640000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0466400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 5 0 10.1530000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.6270000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.2960000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4630000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1400000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 7.6660000 1.0000000 0.0000000 0.0000000 0.0000000 2.6470000 0.0000000 1.0000000 0.0000000 0.0000000 0.9140000 0.0000000 0.0000000 1.0000000 0.0000000 0.2892000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 5.4110000 1.0000000 0.0000000 0.0000000 1.7070000 0.0000000 1.0000000 0.0000000 0.5345000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 3.4300000 1.0000000 0.0000000 0.7899000 0.0000000 1.0000000 $ BORON (15s,9p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ BORON (1s,1p,1d,1f,1g,1h) a 5 $ S-TYPE FUNCTIONS 15 7 0 68260.0000000 0.0000240 -0.0000050 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10230.0000000 0.0001850 -0.0000370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2328.0000000 0.0009700 -0.0001960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 660.4000000 0.0040560 -0.0008240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 216.2000000 0.0143990 -0.0029230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 78.6000000 0.0439010 -0.0091380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.9800000 0.1130570 -0.0241050 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.9600000 0.2338250 -0.0547550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.6590000 0.3539600 -0.0969430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5560000 0.3015470 -0.1374850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1750000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4249000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1712000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0691300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0261000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 6 0 66.4400000 0.0008380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.7100000 0.0064090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9360000 0.0280810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7700000 0.0921520 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7008000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2901000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1211000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0497300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0157000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 2.0100000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7960000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1250000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0431000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 1.2150000 1.0000000 0.0000000 0.0000000 0.0000000 0.5250000 0.0000000 1.0000000 0.0000000 0.0000000 0.2270000 0.0000000 0.0000000 1.0000000 0.0000000 0.0843000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.1240000 1.0000000 0.0000000 0.0000000 0.4610000 0.0000000 1.0000000 0.0000000 0.2020000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.8340000 1.0000000 0.0000000 0.3840000 0.0000000 1.0000000 $ CARBON (15s,9p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ CARBON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ CARBON (1s,1p,1d,1f,1g,1h) a 6 $ S-TYPE FUNCTIONS 15 7 0 96770.0000000 0.0000250 -0.0000050 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14500.0000000 0.0001900 -0.0000410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3300.0000000 0.0010000 -0.0002130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 935.8000000 0.0041830 -0.0008970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 306.2000000 0.0148590 -0.0031870 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 111.3000000 0.0453010 -0.0099610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 43.9000000 0.1165040 -0.0263750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.4000000 0.2402490 -0.0600010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.0540000 0.3587990 -0.1068250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.6370000 0.2939410 -0.1441660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6560000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6333000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2545000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1019000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0394000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 6 0 101.8000000 0.0008910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.0400000 0.0069760 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.5710000 0.0316690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7320000 0.1040060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0850000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4496000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1876000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0760600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0272000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 3.1340000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2330000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4850000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1910000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0701000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.0060000 1.0000000 0.0000000 0.0000000 0.0000000 0.8380000 0.0000000 1.0000000 0.0000000 0.0000000 0.3500000 0.0000000 0.0000000 1.0000000 0.0000000 0.1380000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.7530000 1.0000000 0.0000000 0.0000000 0.6780000 0.0000000 1.0000000 0.0000000 0.3190000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.2590000 1.0000000 0.0000000 0.5860000 0.0000000 1.0000000 $ NITROGEN (15s,9p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NITROGEN (1s,1p,1d,1f,1g,1h) a 7 $ S-TYPE FUNCTIONS 15 7 0 129200.0000000 0.0000250 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19350.0000000 0.0001970 -0.0000430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4404.0000000 0.0010320 -0.0002270 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1248.0000000 0.0043250 -0.0009580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 408.0000000 0.0153800 -0.0034160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 148.2000000 0.0468670 -0.0106670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 58.5000000 0.1201160 -0.0282790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.5900000 0.2456950 -0.0640200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.8100000 0.3613790 -0.1139320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.8820000 0.2872830 -0.1469950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1950000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8715000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3504000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1397000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0518000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 6 0 147.0000000 0.0008920 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.7600000 0.0070820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.0000000 0.0328160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.9950000 0.1082090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5870000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6533000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2686000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1067000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0369000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 4.6470000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8130000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7070000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2760000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0971000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.9420000 1.0000000 0.0000000 0.0000000 0.0000000 1.2040000 0.0000000 1.0000000 0.0000000 0.0000000 0.4930000 0.0000000 0.0000000 1.0000000 0.0000000 0.1920000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 2.5110000 1.0000000 0.0000000 0.0000000 0.9420000 0.0000000 1.0000000 0.0000000 0.4360000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.7680000 1.0000000 0.0000000 0.7880000 0.0000000 1.0000000 $ OXYGEN (15s,9p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ OXYGEN (1s,1p,1d,1f,1g,1h) a 8 $ S-TYPE FUNCTIONS 15 7 0 164200.0000000 0.0000260 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24590.0000000 0.0002050 -0.0000460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5592.0000000 0.0010760 -0.0002440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1582.0000000 0.0045220 -0.0010310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 516.1000000 0.0161080 -0.0036880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 187.2000000 0.0490850 -0.0115140 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 73.9300000 0.1248570 -0.0304350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.2200000 0.2516860 -0.0681470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.8100000 0.3624200 -0.1203680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.2560000 0.2790510 -0.1482600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7760000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1380000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4600000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1829000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0655000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 6 0 195.5000000 0.0009180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46.1600000 0.0073880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.5800000 0.0349580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.2960000 0.1154310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0940000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8471000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3368000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1285000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0446000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 5.8790000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.3070000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.9050000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3550000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1310000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 4.0160000 1.0000000 0.0000000 0.0000000 0.0000000 1.5540000 0.0000000 1.0000000 0.0000000 0.0000000 0.6010000 0.0000000 0.0000000 1.0000000 0.0000000 0.2370000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 3.3500000 1.0000000 0.0000000 0.0000000 1.1890000 0.0000000 1.0000000 0.0000000 0.5170000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.3190000 1.0000000 0.0000000 1.0240000 0.0000000 1.0000000 $ FLUORINE (15s,9p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ FLUORINE (1s,1p,1d,1f,1g,1h) a 9 $ S-TYPE FUNCTIONS 15 7 0 211400.0000000 0.0000260 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31660.0000000 0.0002010 -0.0000470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7202.0000000 0.0010560 -0.0002440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2040.0000000 0.0044320 -0.0010310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 666.4000000 0.0157660 -0.0036830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 242.0000000 0.0481120 -0.0115130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 95.5300000 0.1232320 -0.0306630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 40.2300000 0.2515190 -0.0695720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17.7200000 0.3645250 -0.1239920 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.0050000 0.2797660 -0.1502140 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5380000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4580000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5887000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2324000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0806000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 6 0 241.9000000 0.0010020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 57.1700000 0.0080540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.1300000 0.0380480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.6240000 0.1237790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.6220000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0570000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4176000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1574000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0550000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 7.7600000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.0320000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.1850000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4630000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1720000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 5.3980000 1.0000000 0.0000000 0.0000000 0.0000000 2.0780000 0.0000000 1.0000000 0.0000000 0.0000000 0.8000000 0.0000000 0.0000000 1.0000000 0.0000000 0.3310000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 4.3380000 1.0000000 0.0000000 0.0000000 1.5130000 0.0000000 1.0000000 0.0000000 0.6630000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.9950000 1.0000000 0.0000000 1.3260000 0.0000000 1.0000000 $ NEON (15s,9p,5d,4f,3g,2h) -> [7s,6p,5d,4f,3g,2h] $ NEON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NEON (1s,1p,1d,1f,1g,1h) a 10 $ S-TYPE FUNCTIONS 15 7 0 262700.0000000 0.0000260 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 39350.0000000 0.0002000 -0.0000470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8955.0000000 0.0010500 -0.0002470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2538.0000000 0.0044000 -0.0010380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 829.9000000 0.0156490 -0.0037110 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 301.5000000 0.0477580 -0.0115930 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 119.0000000 0.1229430 -0.0310860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.0000000 0.2524830 -0.0709720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 21.9800000 0.3663140 -0.1272660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.8910000 0.2796170 -0.1512310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.3270000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8040000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7288000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2867000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0957000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 6 0 299.1000000 0.0010380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 70.7300000 0.0083750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.4800000 0.0396930 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.2460000 0.1280560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.2690000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3150000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5158000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1918000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0654000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 9.8370000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.8440000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.5020000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5870000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2130000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 7.0900000 1.0000000 0.0000000 0.0000000 0.0000000 2.7380000 0.0000000 1.0000000 0.0000000 0.0000000 1.0570000 0.0000000 0.0000000 1.0000000 0.0000000 0.4250000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 5.4600000 1.0000000 0.0000000 0.0000000 1.8800000 0.0000000 1.0000000 0.0000000 0.8090000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 3.7760000 1.0000000 0.0000000 1.6280000 0.0000000 1.0000000 $ ALUMINUM (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h] $ ALUMINUM (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ ALUMINUM (1s,1p,1d,1f,1g,1h) a 13 $ S-TYPE FUNCTIONS 21 8 0 3269000.0000000 0.213962D-05 -0.556026D-06 0.128423D-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 489400.0000000 0.166264D-04 -0.432303D-05 0.997514D-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 111400.0000000 0.875168D-04 -0.227413D-04 0.525480D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31560.0000000 0.368990D-03 -0.960116D-04 0.221450D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10320.0000000 0.133903D-02 -0.348376D-03 0.805464D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3731.0000000 0.435636D-02 -0.113836D-02 0.262506D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1456.0000000 0.128955D-01 -0.338744D-02 0.784220D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 604.1000000 0.348201D-01 -0.931505D-02 0.215039D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 263.5000000 0.843530D-01 -0.233023D-01 0.541974D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 119.8000000 0.175907D+00 -0.523486D-01 0.121686D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 56.3200000 0.292091D+00 -0.999499D-01 0.236823D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27.1900000 0.328220D+00 -0.150560D+00 0.360937D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.2600000 0.186927D+00 -0.119121D+00 0.303284D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.0520000 0.310430D-01 0.108091D+00 -0.309034D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9810000 -0.508922D-03 0.411129D+00 -0.119126D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4760000 0.148836D-02 0.457214D+00 -0.211145D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7334000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2447000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1088000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0467200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0177000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 1461.0000000 0.208613D-03 -0.371947D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 346.2000000 0.181005D-02 -0.328563D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 112.2000000 0.973433D-02 -0.174264D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 42.5100000 0.378266D-01 -0.694828D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17.7200000 0.110898D+00 -0.202807D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.8520000 0.234295D+00 -0.448657D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5710000 0.345245D+00 -0.643278D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6370000 0.331430D+00 -0.752666D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7382000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2577000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0977300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0369000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0115000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 1.3170000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5260000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2100000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0840000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0294000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.1300000 1.0000000 0.0000000 0.0000000 0.0000000 0.2580000 0.0000000 1.0000000 0.0000000 0.0000000 0.5130000 0.0000000 0.0000000 1.0000000 0.0000000 0.0509000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.2520000 1.0000000 0.0000000 0.0000000 0.5430000 0.0000000 1.0000000 0.0000000 0.1069000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.4460000 1.0000000 0.0000000 0.2270000 0.0000000 1.0000000 $ SILICON (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h] $ SILICON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ SILICON (1s,1p,1d,1f,1g,1h) a 14 $ S-TYPE FUNCTIONS 21 8 0 3948000.0000000 0.203712D-05 -0.542085D-06 0.138907D-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 591100.0000000 0.158394D-04 -0.421677D-05 0.107953D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 134500.0000000 0.833590D-04 -0.221813D-04 0.568628D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38120.0000000 0.351361D-03 -0.936028D-04 0.239537D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12460.0000000 0.127660D-02 -0.340116D-03 0.872409D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4504.0000000 0.415191D-02 -0.111061D-02 0.284163D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1758.0000000 0.123030D-01 -0.330878D-02 0.849840D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 729.1000000 0.333102D-01 -0.911602D-02 0.233527D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 318.0000000 0.809845D-01 -0.228790D-01 0.590466D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 144.6000000 0.170290D+00 -0.517119D-01 0.133461D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 67.9700000 0.286879D+00 -0.999091D-01 0.262889D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 32.8200000 0.330340D+00 -0.152747D+00 0.407426D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.0300000 0.196602D+00 -0.127508D+00 0.361476D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.3960000 0.354535D-01 0.946963D-01 -0.303923D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.6610000 -0.535204D-03 0.414036D+00 -0.135961D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8230000 0.161465D-02 0.467934D+00 -0.250144D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9147000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3393000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1500000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0643800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0260000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 1780.0000000 0.201206D-03 -0.427152D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 421.8000000 0.174937D-02 -0.377039D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 136.7000000 0.948141D-02 -0.202240D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 51.8100000 0.372313D-01 -0.812833D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 21.6000000 0.110763D+00 -0.242272D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.5630000 0.237933D+00 -0.543825D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.3500000 0.353691D+00 -0.799051D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0060000 0.328839D+00 -0.888958D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9205000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3500000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1381000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0533800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0192000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 0.1260000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3210000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8170000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 2.0820000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0468000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.1690000 1.0000000 0.0000000 0.0000000 0.0000000 0.3410000 0.0000000 1.0000000 0.0000000 0.0000000 0.6880000 0.0000000 0.0000000 1.0000000 0.0000000 0.0735000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.3200000 1.0000000 0.0000000 0.0000000 0.7050000 0.0000000 1.0000000 0.0000000 0.1510000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.5830000 1.0000000 0.0000000 0.3230000 0.0000000 1.0000000 $ PHOSPHOROUS (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h] $ PHOSPHOROUS (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ PHOSPHOROUS (1s,1p,1d,1f,1g,1h) a 15 $ S-TYPE FUNCTIONS 21 8 0 4666000.0000000 0.196759D-05 -0.534153D-06 0.146776D-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 698600.0000000 0.152963D-04 -0.415422D-05 0.114064D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 159000.0000000 0.804826D-04 -0.218484D-04 0.600568D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 45040.0000000 0.339737D-03 -0.923272D-04 0.253427D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14720.0000000 0.123291D-02 -0.335109D-03 0.921606D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5323.0000000 0.401345D-02 -0.109508D-02 0.300563D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2076.0000000 0.119124D-01 -0.326798D-02 0.899884D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 861.1000000 0.322511D-01 -0.899951D-02 0.247354D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 375.7000000 0.786643D-01 -0.226528D-01 0.626812D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 170.8000000 0.166458D+00 -0.514650D-01 0.142598D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 80.2900000 0.283039D+00 -0.100186D+00 0.282769D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.7700000 0.331942D+00 -0.155075D+00 0.445124D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.9300000 0.203352D+00 -0.133818D+00 0.407217D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.7960000 0.383183D-01 0.878361D-01 -0.301908D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.3580000 -0.384720D-03 0.422581D+00 -0.152894D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1740000 0.158744D-02 0.474899D+00 -0.282411D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0950000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4400000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1945000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0837600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0335000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2010.0000000 0.215915D-03 -0.511444D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 476.3000000 0.187536D-02 -0.448356D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 154.4000000 0.101742D-01 -0.242340D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 58.5100000 0.399856D-01 -0.969826D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.4000000 0.118563D+00 -0.290965D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.8000000 0.251816D+00 -0.641726D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9130000 0.366565D+00 -0.945071D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2690000 0.316177D+00 -0.934700D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0430000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4313000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1767000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0700900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0253000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 0.1660000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4180000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0540000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 2.6560000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0624000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.2190000 1.0000000 0.0000000 0.0000000 0.0000000 0.4500000 0.0000000 1.0000000 0.0000000 0.0000000 0.9230000 0.0000000 0.0000000 1.0000000 0.0000000 0.0950000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.4120000 1.0000000 0.0000000 0.0000000 0.9030000 0.0000000 1.0000000 0.0000000 0.1840000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.7450000 1.0000000 0.0000000 0.3720000 0.0000000 1.0000000 $ SULFUR (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h] $ SULFUR (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ SULFUR (1s,1p,1d,1f,1g,1h) a 16 $ S-TYPE FUNCTIONS 21 8 0 5481000.0000000 0.189338D-05 -0.522912D-06 0.151823D-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 820600.0000000 0.147211D-04 -0.406690D-05 0.118008D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 186700.0000000 0.775084D-04 -0.214065D-04 0.621699D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 52880.0000000 0.327224D-03 -0.904540D-04 0.262405D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17250.0000000 0.119365D-02 -0.330080D-03 0.959040D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6226.0000000 0.388393D-02 -0.107782D-02 0.312678D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2429.0000000 0.115336D-01 -0.321874D-02 0.936322D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1007.0000000 0.312748D-01 -0.887217D-02 0.257790D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 439.5000000 0.764387D-01 -0.223771D-01 0.654121D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 199.8000000 0.162700D+00 -0.510577D-01 0.149630D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 93.9200000 0.279328D+00 -0.100225D+00 0.298940D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 45.3400000 0.333145D+00 -0.156795D+00 0.476946D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.1500000 0.209836D+00 -0.139748D+00 0.449556D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.3400000 0.415974D-01 0.810059D-01 -0.293009D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.1190000 -0.450552D-03 0.430883D+00 -0.168916D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5530000 0.168855D-02 0.481688D+00 -0.311014D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2820000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5450000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2411000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1035000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0420000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2200.0000000 0.239049D-03 -0.608562D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 521.4000000 0.207686D-02 -0.530419D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 169.0000000 0.112363D-01 -0.287915D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64.0500000 0.440690D-01 -0.114397D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.7200000 0.129168D+00 -0.342764D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.8300000 0.269083D+00 -0.735811D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.3780000 0.378611D+00 -0.107782D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4820000 0.296779D+00 -0.879769D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4848000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2006000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0795100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0294000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 0.2050000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5120000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.2810000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 3.2030000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0794000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.2550000 1.0000000 0.0000000 0.0000000 0.0000000 0.5290000 0.0000000 1.0000000 0.0000000 0.0000000 1.0960000 0.0000000 0.0000000 1.0000000 0.0000000 0.1188000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.4630000 1.0000000 0.0000000 0.0000000 1.0710000 0.0000000 1.0000000 0.0000000 0.2200000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.8720000 1.0000000 0.0000000 0.4720000 0.0000000 1.0000000 $ CHLORINE (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h] $ CHLORINE (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ CHLORINE (1s,1p,1d,1f,1g,1h) a 17 $ S-TYPE FUNCTIONS 21 8 0 6410000.0000000 0.181350D-05 -0.508303D-06 0.153808D-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 959600.0000000 0.141118D-04 -0.395633D-05 0.119654D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 218300.0000000 0.742406D-04 -0.208095D-04 0.629828D-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61810.0000000 0.314131D-03 -0.881175D-04 0.266450D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20140.0000000 0.114642D-02 -0.321742D-03 0.974162D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7264.0000000 0.373888D-02 -0.105277D-02 0.318360D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2832.0000000 0.110946D-01 -0.314183D-02 0.952377D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1175.0000000 0.301152D-01 -0.866363D-02 0.262430D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 512.6000000 0.739145D-01 -0.219353D-01 0.668160D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 233.0000000 0.158258D+00 -0.502584D-01 0.153595D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 109.5000000 0.274753D+00 -0.995414D-01 0.309432D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 52.8600000 0.334066D+00 -0.157647D+00 0.500638D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.8400000 0.217589D+00 -0.146024D+00 0.489782D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1700000 0.457278D-01 0.692230D-01 -0.260807D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.0300000 -0.134739D-03 0.430412D+00 -0.178426D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.0120000 0.163933D-02 0.490802D+00 -0.332324D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5110000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6604000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2926000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1254000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0479000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2548.0000000 0.235702D-03 -0.635410D-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 603.7000000 0.205158D-02 -0.553259D-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 195.6000000 0.111543D-01 -0.302795D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 74.1500000 0.439816D-01 -0.120650D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.9400000 0.129994D+00 -0.366348D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.6900000 0.272959D+00 -0.790764D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.2290000 0.383690D+00 -0.117422D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.8780000 0.291870D+00 -0.860943D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2820000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5641000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2348000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0931200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0348000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 0.2500000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6180000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.5290000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 3.7810000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1003000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.3200000 1.0000000 0.0000000 0.0000000 0.0000000 0.6560000 0.0000000 1.0000000 0.0000000 0.0000000 1.3450000 0.0000000 0.0000000 1.0000000 0.0000000 0.1640000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.5560000 1.0000000 0.0000000 0.0000000 1.3020000 0.0000000 1.0000000 0.0000000 0.2770000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.0530000 1.0000000 0.0000000 0.6070000 0.0000000 1.0000000 $ ARGON (21s,13p,5d,4f,3g,2h) -> [8s,7p,5d,4f,3g,2h] $ ARGON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ ARGON (1s,1p,1d,1f,1g,1h) a 18 $ S-TYPE FUNCTIONS 21 8 0 7401000.0000000 0.00000175 -0.00000050 0.00000016 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1108000.0000000 0.00001361 -0.00000387 0.00000121 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 252100.0000000 0.00007163 -0.00002034 0.00000636 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 71380.0000000 0.00030303 -0.00008609 0.00002689 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23260.0000000 0.00110608 -0.00031444 0.00009834 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8390.0000000 0.00360671 -0.00102841 0.00032129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3271.0000000 0.01071321 -0.00307267 0.00096200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1357.0000000 0.02910677 -0.00847532 0.00265245 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 592.0000000 0.07166011 -0.02152008 0.00677035 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 269.1000000 0.15414053 -0.04944932 0.01561727 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 126.5000000 0.27041707 -0.09877592 0.03171666 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.0300000 0.33485470 -0.15830822 0.05199742 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29.8600000 0.22434631 -0.15140298 0.05247514 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.1700000 0.05000284 0.05824264 -0.02264147 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.0220000 0.00006459 0.42938305 -0.18606229 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5110000 0.00168641 0.49908884 -0.35014547 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7580000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7841000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3480000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1491000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0538000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2927.0000000 0.00023199 -0.00006491 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 693.5000000 0.00202329 -0.00056531 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 224.7000000 0.01103401 -0.00310988 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 85.1700000 0.04383970 -0.01246964 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.5300000 0.13035904 -0.03822465 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.7300000 0.27574991 -0.08307918 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.1650000 0.38764330 -0.12459409 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3220000 0.28740741 -0.08329713 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4780000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6552000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2751000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1097000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0402000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 0.3090000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7700000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.9170000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 4.7760000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1210000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.4080000 1.0000000 0.0000000 0.0000000 0.0000000 0.8250000 0.0000000 1.0000000 0.0000000 0.0000000 1.6680000 0.0000000 0.0000000 1.0000000 0.0000000 0.2090000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.6650000 1.0000000 0.0000000 0.0000000 1.5620000 0.0000000 1.0000000 0.0000000 0.3340000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.2640000 1.0000000 0.0000000 0.7420000 0.0000000 1.0000000 $ SCANDIUM (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ SCANDIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ SCANDIUM (1s,1p,1d,1f,1g,1h,1i) a 21 $ S-TYPE FUNCTIONS 29 10 0 1.194950E+08 6.485949E-08 -3.759394E-08 7.277775E-09 -1.751768E-09 3.023751E-09 -4.699340E-09 -5.382706E-09 8.181715E-09 0.0000000 0.0000000 2.149920E+07 4.284789E-07 -2.483745E-07 4.808602E-08 -1.157503E-08 2.009343E-08 -3.121033E-08 -3.464964E-08 5.531212E-08 0.0000000 0.0000000 4.807030E+06 2.485007E-06 -1.440342E-06 2.788306E-07 -6.711375E-08 1.156659E-07 -1.797873E-07 -2.077081E-07 3.110133E-07 0.0000000 0.0000000 1.284400E+06 1.142200E-05 -6.621203E-06 1.281931E-06 -3.085845E-07 5.364214E-07 -8.330969E-07 -9.176214E-07 1.484627E-06 0.0000000 0.0000000 3.965950E+05 4.446960E-05 -2.577627E-05 4.990129E-06 -1.201088E-06 2.066097E-06 -3.212062E-06 -3.749175E-06 5.517880E-06 0.0000000 0.0000000 1.375750E+05 1.513206E-04 -8.773842E-05 1.699051E-05 -4.090037E-06 7.126727E-06 -1.106577E-05 -1.202459E-05 1.987947E-05 0.0000000 0.0000000 5.236680E+04 4.641311E-04 -2.691491E-04 5.212700E-05 -1.254629E-05 2.151877E-05 -3.346404E-05 -3.967943E-05 5.688854E-05 0.0000000 0.0000000 2.145490E+04 1.311834E-03 -7.615431E-04 1.476347E-04 -3.554102E-05 6.213603E-05 -9.645132E-05 -1.028180E-04 1.752133E-04 0.0000000 0.0000000 9.316060E+03 3.474539E-03 -2.020037E-03 3.921373E-04 -9.438160E-05 1.612839E-04 -2.509128E-04 -3.033647E-04 4.210802E-04 0.0000000 0.0000000 4.235400E+03 8.703081E-03 -5.080893E-03 9.900468E-04 -2.383648E-04 4.183292E-04 -6.492071E-04 -6.770787E-04 1.193679E-03 0.0000000 0.0000000 1.997440E+03 2.066048E-02 -1.215118E-02 2.383475E-03 -5.737202E-04 9.766017E-04 -1.520210E-03 -1.876278E-03 2.520603E-03 0.0000000 0.0000000 9.704300E+02 4.605121E-02 -2.752281E-02 5.475682E-03 -1.318746E-03 2.324551E-03 -3.607668E-03 -3.671941E-03 6.726648E-03 0.0000000 0.0000000 4.832710E+02 9.414403E-02 -5.797250E-02 1.183105E-02 -2.849209E-03 4.827024E-03 -7.524161E-03 -9.536033E-03 1.230813E-02 0.0000000 0.0000000 2.458060E+02 1.684787E-01 -1.101259E-01 2.357475E-02 -5.684235E-03 1.009998E-02 -1.568944E-02 -1.530677E-02 3.008461E-02 0.0000000 0.0000000 1.273600E+02 2.427557E-01 -1.781088E-01 4.140241E-02 -9.991445E-03 1.673441E-02 -2.620054E-02 -3.545668E-02 4.143790E-02 0.0000000 0.0000000 6.707880E+01 2.400019E-01 -2.198344E-01 5.818726E-02 -1.409713E-02 2.581961E-02 -4.021946E-02 -3.294163E-02 8.479558E-02 0.0000000 0.0000000 3.583710E+01 1.296899E-01 -1.529949E-01 4.596130E-02 -1.116554E-02 1.659005E-02 -2.662630E-02 -5.839314E-02 2.415501E-02 0.0000000 0.0000000 1.937130E+01 5.179276E-02 5.678122E-02 -2.847061E-02 6.912254E-03 -5.993844E-03 1.032930E-02 6.538662E-02 2.824664E-02 0.0000000 0.0000000 1.055710E+01 8.932598E-02 3.530772E-01 -1.817584E-01 4.558164E-02 -9.265210E-02 1.480576E-01 6.318978E-02 -4.174669E-01 0.0000000 0.0000000 5.772490E+00 1.143741E-01 4.663403E-01 -3.512111E-01 9.219903E-02 -1.475540E-01 2.660165E-01 5.906996E-01 -5.850258E-01 0.0000000 0.0000000 3.145400E+00 5.378437E-02 2.199163E-01 -2.324215E-01 6.237781E-02 -1.531648E-01 2.494336E-01 -1.332877E-01 -4.454488E-01 0.0000000 0.0000000 1.692490E+00 7.075763E-03 2.889190E-02 2.277188E-01 -7.194592E-02 2.278575E-01 -5.406974E-01 -3.017064E-01 4.127336E+00 0.0000000 0.0000000 8.886490E-01 4.599282E-04 7.763282E-04 5.757256E-01 -1.917054E-01 3.441065E-01 -1.045556E+00 -2.969901E+00 -2.305176E+00 0.0000000 0.0000000 4.710930E-01 -4.575677E-05 -8.474216E-04 4.062223E-01 -2.379872E-01 7.482063E-01 -1.827419E-01 4.814088E+00 -5.710689E+00 0.0000000 0.0000000 2.492860E-01 1.697886E-05 -1.233881E-04 8.525293E-02 -1.129999E-01 -7.586006E-01 2.749406E+00 -8.352144E-01 9.548572E+00 0.0000000 0.0000000 9.998800E-02 -4.762361E-06 -1.245485E-05 3.975498E-03 3.424078E-01 -1.492845E+00 -1.329988E+00 -4.401836E+00 -8.563715E+00 0.0000000 0.0000000 4.636900E-02 1.150180E-05 3.906270E-05 1.954373E-03 6.263064E-01 7.089234E-01 -1.651389E+00 5.729989E+00 6.185611E+00 0.0000000 0.0000000 2.160600E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0100700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 5.507050E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.000000E-06 0.0000000 0.0000000 1.374170E+04 2.100000E-05 -7.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 -6.000000E-06 -7.000000E-06 0.0000000 0.0000000 4.365400E+03 1.300000E-04 -4.200000E-05 1.000000E-05 1.200000E-05 2.700000E-05 -2.400000E-05 -4.300000E-05 0.0000000 0.0000000 1.642260E+03 6.120000E-04 -2.010000E-04 4.900000E-05 5.900000E-05 1.150000E-04 -1.730000E-04 -2.170000E-04 0.0000000 0.0000000 6.940660E+02 2.397000E-03 -7.890000E-04 1.930000E-04 2.320000E-04 4.920000E-04 -4.550000E-04 -8.070000E-04 0.0000000 0.0000000 3.177420E+02 8.073000E-03 -2.669000E-03 6.490000E-04 7.880000E-04 1.527000E-03 -2.275000E-03 -2.887000E-03 0.0000000 0.0000000 1.538990E+02 2.372600E-02 -7.922000E-03 1.942000E-03 2.330000E-03 4.936000E-03 -4.543000E-03 -8.161000E-03 0.0000000 0.0000000 7.776650E+01 6.062000E-02 -2.059800E-02 5.022000E-03 6.094000E-03 1.174700E-02 -1.774200E-02 -2.271300E-02 0.0000000 0.0000000 4.067360E+01 1.298550E-01 -4.537500E-02 1.117500E-02 1.337600E-02 2.860300E-02 -2.427100E-02 -4.739600E-02 0.0000000 0.0000000 2.190610E+01 2.210980E-01 -7.963200E-02 1.947300E-02 2.370100E-02 4.436000E-02 -7.561100E-02 -8.968000E-02 0.0000000 0.0000000 1.207950E+01 2.932320E-01 -1.106180E-01 2.764700E-02 3.278900E-02 7.619200E-02 -4.487900E-02 -1.077940E-01 0.0000000 0.0000000 6.753490E+00 2.767500E-01 -1.082040E-01 2.646600E-02 3.290900E-02 5.760600E-02 -1.899630E-01 -1.913740E-01 0.0000000 0.0000000 3.763210E+00 1.477940E-01 -9.200000E-04 -1.460000E-03 -2.231000E-03 2.398700E-02 1.273510E-01 3.672400E-02 0.0000000 0.0000000 2.049730E+00 3.202400E-02 2.175660E-01 -6.499500E-02 -7.361100E-02 -2.155680E-01 1.161170E-01 1.201016E+00 0.0000000 0.0000000 1.086450E+00 2.890000E-04 3.921900E-01 -1.156050E-01 -1.369540E-01 -3.753780E-01 1.348698E+00 3.399550E-01 0.0000000 0.0000000 5.640870E-01 -1.467000E-03 3.639770E-01 -1.382000E-01 -1.677060E-01 -4.369340E-01 -1.512311E+00 -3.802289E+00 0.0000000 0.0000000 2.810200E-01 -7.670000E-04 1.499530E-01 7.281000E-03 -5.268600E-02 1.222472E+00 -9.436110E-01 4.448876E+00 0.0000000 0.0000000 1.215440E-01 -5.800000E-05 1.514700E-02 3.621410E-01 5.744330E-01 4.294290E-01 2.307450E+00 -2.513096E+00 0.0000000 0.0000000 5.345900E-02 -1.100000E-05 5.690000E-04 5.420120E-01 5.236500E-01 -9.345890E-01 -1.217237E+00 4.021440E-01 0.0000000 0.0000000 2.321500E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0100800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 2.056060E+02 2.380000E-04 -2.430000E-04 -3.220000E-04 -4.530000E-04 -5.240000E-04 0.0000000 0.0000000 6.102270E+01 2.167000E-03 -2.214000E-03 -2.876000E-03 -3.796000E-03 -6.793000E-03 0.0000000 0.0000000 2.336300E+01 1.084900E-02 -1.110700E-02 -1.481800E-02 -2.077300E-02 -2.631900E-02 0.0000000 0.0000000 9.963460E+00 3.588100E-02 -3.697000E-02 -4.843800E-02 -6.544600E-02 -1.219320E-01 0.0000000 0.0000000 4.489450E+00 9.349100E-02 -9.781500E-02 -1.307580E-01 -1.943420E-01 -2.498200E-01 0.0000000 0.0000000 2.117950E+00 1.810760E-01 -1.845670E-01 -2.428420E-01 -3.147140E-01 -6.181690E-01 0.0000000 0.0000000 1.012018E+00 2.575930E-01 -2.472790E-01 -2.844310E-01 -2.516280E-01 9.989180E-01 0.0000000 0.0000000 4.810450E-01 2.918550E-01 -2.053770E-01 1.037260E-01 1.085315E+00 5.962450E-01 0.0000000 0.0000000 2.264880E-01 2.690060E-01 1.036720E-01 7.430280E-01 -1.291800E-02 -2.138243E+00 0.0000000 0.0000000 1.050570E-01 1.881740E-01 4.618980E-01 9.533700E-02 -1.243783E+00 1.973082E+00 0.0000000 0.0000000 4.768200E-02 7.324300E-02 3.834000E-01 -6.651170E-01 7.723990E-01 -6.527370E-01 0.0000000 0.0000000 2.066000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0089500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 2.340000E+00 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.657000E-01 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.505000E-01 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 8.200000E-02 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0248200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 1.727200E+00 1.0000000 0.0000000 0.0000000 0.0000000 5.445000E-01 0.0000000 1.0000000 0.0000000 0.0000000 1.717000E-01 0.0000000 0.0000000 1.0000000 0.0000000 0.0488400 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.159200E+00 1.0000000 0.0000000 0.0000000 3.308000E-01 0.0000000 1.0000000 0.0000000 0.0948900 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 5.720000E-01 1.0000000 0.0000000 0.1386300 0.0000000 1.0000000 $ TITANIUM (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ TITANIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ TITANIUM (1s,1p,1d,1f,1g,1h,1i) a 22 $ S-TYPE FUNCTIONS 29 10 0 1.22647E+08 7.095361E-08 -4.075872E-08 8.126533E-09 -1.917924E-09 3.549931E-09 -5.483292E-09 -6.513149E-09 -8.931375E-09 0.0000000 0.0000000 2.19562E+07 4.715986E-07 -2.709226E-07 5.402507E-08 -1.275194E-08 2.360021E-08 -3.632168E-08 -4.297168E-08 -6.25768E-08 0.0000000 0.0000000 4.90233E+06 2.73436E-06 -1.570715E-06 3.131603E-07 -7.390566E-08 1.36798E-07 -2.115133E-07 -2.514831E-07 -3.389705E-07 0.0000000 0.0000000 1.31060E+06 1.254715E-05 -7.208331E-06 1.437508E-06 -3.393166E-07 6.279605E-07 -9.655732E-07 -1.141345E-06 -1.686299E-06 0.0000000 0.0000000 405228.0000000 4.87474E-05 -2.800379E-05 5.583328E-06 -1.317608E-06 2.438963E-06 -3.775667E-06 -4.494753E-06 -5.932742E-06 0.0000000 0.0000000 140757.0000000 0.0001656213 -9.517165E-05 1.898417E-05 -4.481371E-06 8.293127E-06 -1.273208E-05 -1.502517E-05 -2.274958E-05 0.0000000 0.0000000 53625.1000000 0.000507645 -0.000291772 5.819596E-05 -1.373284E-05 2.542185E-05 -3.942849E-05 -4.703008E-05 -6.006257E-05 0.0000000 0.0000000 21976.2000000 0.001435019 -0.0008256845 0.0001649019 -3.892998E-05 7.203924E-05 -0.0001103639 -0.0001299433 -0.0002033896 0.0000000 0.0000000 9539.6000000 0.003802412 -0.002191592 0.0004381911 -0.0001033977 0.0001914264 -0.0002976 -0.0003558767 -0.0004358911 0.0000000 0.0000000 4334.3700000 0.009523779 -0.005513608 0.001107231 -0.0002614367 0.0004837789 -0.0007394247 -0.0008684153 -0.001410248 0.0000000 0.0000000 2042.8900000 0.02256875 -0.01317331 0.002663108 -0.0006284415 0.001163735 -0.001814232 -0.00217575 -0.00254425 0.0000000 0.0000000 992.3080000 0.05005125 -0.02972775 0.006103966 -0.001441853 0.002668623 -0.004069364 -0.004767576 -0.008077296 0.0000000 0.0000000 494.4460000 0.1012414 -0.06213528 0.01310044 -0.003093015 0.005731308 -0.008975097 -0.01081297 -0.01186207 0.0000000 0.0000000 251.9070000 0.1777644 -0.1164183 0.02583473 -0.006111397 0.0113213 -0.01720642 -0.02009361 -0.03676473 0.0000000 0.0000000 130.9050000 0.2479159 -0.1841156 0.04449334 -0.01052833 0.01955315 -0.03100851 -0.03788017 -0.03464619 0.0000000 0.0000000 69.2368000 0.2326747 -0.2185094 0.06033054 -0.01435524 0.02667333 -0.03994524 -0.04603327 -0.1101500 0.0000000 0.0000000 37.1847000 0.1178873 -0.1380868 0.04260364 -0.01013538 0.01900155 -0.03317775 -0.04444843 0.02928617 0.0000000 0.0000000 20.2157000 0.05105946 0.08418941 -0.04039406 0.009606909 -0.01799341 0.0350855 0.04721242 -0.1149519 0.0000000 0.0000000 11.0765000 0.0930772 0.3811652 -0.2075689 0.05144379 -0.09813293 0.1472194 0.1834186 0.6808841 0.0000000 0.0000000 6.0786700 0.1086846 0.4556996 -0.3654648 0.09453862 -0.1886658 0.3566400 0.5520638 0.3239576 0.0000000 0.0000000 3.3127700 0.04564404 0.1917966 -0.1936936 0.05074349 -0.09633798 0.1090647 -0.04585806 0.5267715 0.0000000 0.0000000 1.7725000 0.005168047 0.02151962 0.2988342 -0.09206241 0.2275436 -0.5756267 -1.2472690 -5.3925940 0.0000000 0.0000000 0.9173780 0.0003233996 0.0001959175 0.6067712 -0.2088530 0.5716640 -1.4038450 -1.4783690 6.7665820 0.0000000 0.0000000 0.4692830 -4.994148E-05 -0.0008089156 0.3552150 -0.2397326 0.3842511 1.2015530 4.8207520 -1.1926540 0.0000000 0.0000000 0.2192670 1.32042E-05 -5.422205E-05 0.04285188 -0.06020934 -0.9402894 2.1637410 -3.0078810 -5.8409860 0.0000000 0.0000000 0.1058110 -2.323768E-07 1.652837E-05 -0.000483546 0.3785445 -1.1052390 -2.2383990 -1.8911150 8.5792050 0.0000000 0.0000000 0.0484430 1.693377E-05 6.140255E-05 0.002744033 0.6064633 0.7263152 -0.8108372 4.3764350 -6.4382430 0.0000000 0.0000000 0.0225350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0104800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 59284.9000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010 0.0000000 0.0000000 14323.6000000 0.0000230 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000080 0.0000000 0.0000000 4537.2200000 0.0001440 -0.0000480 0.0000120 0.0000140 0.0000300 -0.0000300 -0.0000510 0.0000000 0.0000000 1726.5400000 0.0006600 -0.0002210 0.0000530 0.0000660 0.0001260 -0.0001900 -0.0002160 0.0000000 0.0000000 741.0750000 0.0025090 -0.0008440 0.0002030 0.0002520 0.0005190 -0.0005300 -0.0008980 0.0000000 0.0000000 343.8070000 0.0082940 -0.0028020 0.0006700 0.0008330 0.0016020 -0.0023950 -0.0027390 0.0000000 0.0000000 167.8840000 0.0242470 -0.0082780 0.0019960 0.0024740 0.0050910 -0.0052020 -0.0088510 0.0000000 0.0000000 85.0394000 0.0622310 -0.0216350 0.0051890 0.0064430 0.0123720 -0.0185070 -0.0213880 0.0000000 0.0000000 44.3829000 0.1342200 -0.0480470 0.0116400 0.0144110 0.0298140 -0.0291190 -0.0525740 0.0000000 0.0000000 23.7928000 0.2290500 -0.0846650 0.0203750 0.0253150 0.0477590 -0.0778450 -0.0825050 0.0000000 0.0000000 13.0536000 0.3003980 -0.1167480 0.0287140 0.0354780 0.0782150 -0.0607780 -0.1344340 0.0000000 0.0000000 7.2687200 0.2722610 -0.1071290 0.0257260 0.0321850 0.0582600 -0.1826750 -0.1828100 0.0000000 0.0000000 4.0380500 0.1350820 0.0190880 -0.0066880 -0.0077320 0.0051280 0.1166390 0.0962330 0.0000000 0.0000000 2.1929400 0.0260290 0.2461940 -0.0719850 -0.0869160 -0.2393170 0.2993610 1.4455690 0.0000000 0.0000000 1.1616200 -0.0003040 0.4013780 -0.1184150 -0.1425800 -0.3989020 1.2320890 -0.5030230 0.0000000 0.0000000 0.6032500 -0.0014340 0.3415650 -0.1300000 -0.1704350 -0.3113740 -1.8942480 -2.9722360 0.0000000 0.0000000 0.3001740 -0.0006540 0.1268890 0.0307110 0.0067360 1.2502300 -0.3673190 4.2730430 0.0000000 0.0000000 0.1302640 -0.0000400 0.0113200 0.3791430 0.5966850 0.2790480 2.0107700 -2.8303710 0.0000000 0.0000000 0.0572980 -0.0000100 0.0006740 0.5276150 0.4753380 -0.8988870 -1.1868670 0.7500080 0.0000000 0.0000000 0.0249520 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0108700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 249.3560000 0.0002310 -0.0002340 -0.0003770 -0.0004520 -0.0005630 0.0000000 0.0000000 74.7483000 0.0020800 -0.0021150 -0.0033820 -0.0038430 -0.0065570 0.0000000 0.0000000 28.9399000 0.0105420 -0.0107420 -0.0174880 -0.0209800 -0.0280350 0.0000000 0.0000000 12.5279000 0.0353670 -0.0363340 -0.0595610 -0.0691410 -0.1243040 0.0000000 0.0000000 5.7343100 0.0926070 -0.0971000 -0.1639910 -0.2118930 -0.2980530 0.0000000 0.0000000 2.7453100 0.1831320 -0.1877290 -0.2958230 -0.3288390 -0.5085580 0.0000000 0.0000000 1.3321200 0.2650160 -0.2464470 -0.2674980 -0.0835100 1.0461210 0.0000000 0.0000000 0.6410880 0.3000210 -0.1829140 0.2425250 1.0396670 0.3615210 0.0000000 0.0000000 0.3027810 0.2673900 0.1364430 0.7002880 -0.2452340 -1.8823220 0.0000000 0.0000000 0.1390530 0.1713110 0.4735860 -0.0562280 -1.0656140 1.7474600 0.0000000 0.0000000 0.0620290 0.0589290 0.3669010 -0.5893560 0.7625840 -0.4512010 0.0000000 0.0000000 0.02643956 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0112700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 3.5438000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1759000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3902000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1295000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0408400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 2.5611000 1.0000000 0.0000000 0.0000000 0.0000000 0.8111000 0.0000000 1.0000000 0.0000000 0.0000000 0.2569000 0.0000000 0.0000000 1.0000000 0.0000000 0.0794900 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 1.8257000 1.0000000 0.0000000 0.0000000 0.5103000 0.0000000 1.0000000 0.0000000 0.1678700 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 1.0105000 1.0000000 0.0000000 0.3208900 0.0000000 1.0000000 $ VANADIUM (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ VANADIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ VANADIUM (1s,1p,1d,1f,1g,1h,1i) a 23 $ S-TYPE FUNCTIONS 29 10 0 1.28349E+08 7.559082E-08 -4.233311E-08 8.764631E-09 -2.028614E-09 -3.919381E-09 -6.06916E-09 -7.37951E-09 -9.582444E-09 0.0000000 0.0000000 2.29044E+07 5.044461E-07 -2.825169E-07 5.850453E-08 -1.354229E-08 -2.603331E-08 -4.016055E-08 -4.984396E-08 -6.716611E-08 0.0000000 0.0000000 5.10777E+06 2.926152E-06 -1.638725E-06 3.392632E-07 -7.852223E-08 -1.519192E-07 -2.354898E-07 -2.846693E-07 -3.657711E-07 0.0000000 0.0000000 1.36528E+06 1.342415E-05 -7.518519E-06 1.557075E-06 -3.604305E-07 -6.920024E-07 -1.066503E-06 -1.330646E-06 -1.808765E-06 0.0000000 0.0000000 422228.0000000 5.213143E-05 -2.919695E-05 6.044595E-06 -1.398979E-06 -2.711224E-06 -4.207968E-06 -5.051098E-06 -6.406617E-06 0.0000000 0.0000000 146685.0000000 0.0001771205 -9.922464E-05 2.055506E-05 -4.758252E-06 -9.115965E-06 -1.402663E-05 -1.765499E-05 -2.43535E-05 0.0000000 0.0000000 55872.3000000 0.0005432404 -0.0003044176 6.304706E-05 -1.459127E-05 -2.835051E-05 -4.408568E-05 -5.23595E-05 -6.507095E-05 0.0000000 0.0000000 22881.3000000 0.001537734 -0.0008626493 0.0001789327 -4.142355E-05 -7.912836E-05 -0.0001214852 -0.0001547542 -0.0002176891 0.0000000 0.0000000 9920.4500000 0.004081932 -0.002294364 0.0004763534 -0.0001102431 -0.0002148784 -0.0003349349 -0.0003926928 -0.0004756448 0.0000000 0.0000000 4499.9200000 0.01024296 -0.005784361 0.001206681 -0.0002793901 -0.000531965 -0.0008147638 -0.001052087 -0.001511976 0.0000000 0.0000000 2116.7500000 0.02429719 -0.01384521 0.00290738 -0.0006729388 -0.001316357 -0.002057575 -0.002379149 -0.002801195 0.0000000 0.0000000 1026.0600000 0.05382741 -0.03125257 0.006671537 -0.001545358 -0.002931813 -0.004479489 -0.005879989 -0.008666197 0.0000000 0.0000000 510.2570000 0.1083046 -0.06517593 0.01429445 -0.003310669 -0.006511894 -0.0102264 -0.01160458 -0.01312669 0.0000000 0.0000000 259.5320000 0.1877510 -0.1212452 0.02805248 -0.006508065 -0.01226756 -0.01867514 -0.02534133 -0.03917805 0.0000000 0.0000000 134.7090000 0.2548794 -0.1887922 0.04764851 -0.01106511 -0.02210677 -0.03518784 -0.03801562 -0.03801547 0.0000000 0.0000000 71.2104000 0.2275392 -0.2160891 0.0623929 -0.01456548 -0.02664568 -0.03981114 -0.06218123 -0.1132696 0.0000000 0.0000000 38.2496000 0.1075294 -0.1207730 0.0381530 -0.008920511 -0.02085328 -0.03673509 -0.01933881 0.03595954 0.0000000 0.0000000 20.8102000 0.05099967 0.1189207 -0.05632949 0.01323718 0.03285405 0.05969102 0.01617214 -0.09739948 0.0000000 0.0000000 11.4158000 0.09479662 0.4145044 -0.2394515 0.05853341 0.1037039 0.1588361 0.3477025 0.7821952 0.0000000 0.0000000 6.2730200 0.09804244 0.4365960 -0.3730611 0.09535172 0.2240209 0.4222280 0.4361287 0.3538718 0.0000000 0.0000000 3.4217700 0.03562689 0.1587686 -0.1378359 0.03433249 0.02243918 -0.03835624 0.003649234 -0.1355217 0.0000000 0.0000000 1.8304400 0.003443702 0.01503861 0.3654197 -0.1099505 -0.2269588 -0.6567155 -2.0758320 -5.1073220 0.0000000 0.0000000 0.9452350 0.0002031152 -0.000313797 0.6074602 -0.2173991 -0.7256302 -1.4574620 0.2889184 8.6829500 0.0000000 0.0000000 0.4759280 -4.464829E-05 -0.0007231998 0.3015966 -0.2237757 -0.02136386 2.0698680 3.5216890 -5.2129400 0.0000000 0.0000000 0.1863810 6.908941E-06 -5.19245E-05 0.02613175 -0.01020157 1.2267190 1.6542810 -4.7346100 -2.3726520 0.0000000 0.0000000 0.1067680 7.077376E-06 6.46642E-05 -0.004555459 0.4012464 0.5355637 -2.8048020 1.2067910 7.1624990 0.0000000 0.0000000 0.0499790 1.99325E-05 7.544843E-05 0.003357216 0.5727820 -0.6820891 -0.1989010 2.9598040 -6.2293730 0.0000000 0.0000000 0.0235010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0110500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 67602.1000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010 0.0000000 0.0000000 16330.1000000 0.0000220 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000070 0.0000000 0.0000000 5149.5900000 0.0001380 -0.0000470 0.0000110 0.0000140 0.0000300 -0.0000320 -0.0000540 0.0000000 0.0000000 1950.0300000 0.0006370 -0.0002170 0.0000520 0.0000650 0.0001270 -0.0001930 -0.0002100 0.0000000 0.0000000 834.4630000 0.0024300 -0.0008310 0.0002010 0.0002490 0.0005290 -0.0005690 -0.0009630 0.0000000 0.0000000 386.9900000 0.0080290 -0.0027580 0.0006630 0.0008230 0.0016100 -0.0024460 -0.0026780 0.0000000 0.0000000 189.3720000 0.0234220 -0.0081310 0.0019730 0.0024380 0.0051810 -0.0055640 -0.0094690 0.0000000 0.0000000 96.2845000 0.0600350 -0.0212250 0.0051160 0.0063420 0.0123810 -0.0188860 -0.0207670 0.0000000 0.0000000 50.4640000 0.1300820 -0.0473580 0.0115520 0.0142490 0.0304960 -0.0315930 -0.0568020 0.0000000 0.0000000 27.1483000 0.2246520 -0.0845440 0.0204550 0.0253700 0.0485520 -0.0799160 -0.0799800 0.0000000 0.0000000 14.9256000 0.2994840 -0.1184370 0.0293490 0.0361120 0.0824320 -0.0708350 -0.1601810 0.0000000 0.0000000 8.3161700 0.2766330 -0.1107500 0.0266940 0.0334620 0.0603700 -0.1822610 -0.1677710 0.0000000 0.0000000 4.6208600 0.1402270 0.0159240 -0.0060590 -0.0068260 0.0101220 0.1077550 0.0980800 0.0000000 0.0000000 2.5113800 0.0278520 0.2455750 -0.0735450 -0.0874620 -0.2605390 0.3921670 1.5568150 0.0000000 0.0000000 1.3309100 -0.0001740 0.4018980 -0.1194360 -0.1451170 -0.3924090 1.0894750 -0.8027370 0.0000000 0.0000000 0.6904150 -0.0014710 0.3419350 -0.1247830 -0.1669600 -0.2954210 -1.8328780 -2.6228150 0.0000000 0.0000000 0.3432070 -0.0006800 0.1291400 0.0366050 0.0161970 1.2391450 -0.2943300 4.0233660 0.0000000 0.0000000 0.1458960 -0.0000420 0.0117690 0.3728900 0.5946810 0.2525760 1.9029040 -2.7546210 0.0000000 0.0000000 0.0629710 -0.0000080 0.0003810 0.5246490 0.4728630 -0.8792700 -1.1520610 0.8325630 0.0000000 0.0000000 0.0269220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0115100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 298.4240000 0.0002180 -0.0002300 -0.0003590 -0.0004750 -0.0005620 0.0000000 0.0000000 88.3665000 0.0020340 -0.0021540 -0.0033510 -0.0042910 -0.0062300 0.0000000 0.0000000 34.0559000 0.0105740 -0.0112340 -0.0177090 -0.0235210 -0.0293400 0.0000000 0.0000000 14.7799000 0.0359550 -0.0385420 -0.0614840 -0.0810930 -0.1257620 0.0000000 0.0000000 6.8290500 0.0935000 -0.1027740 -0.1696420 -0.2481480 -0.3358610 0.0000000 0.0000000 3.3110900 0.1840370 -0.1981620 -0.3066070 -0.3730460 -0.4112650 0.0000000 0.0000000 1.6286100 0.2662670 -0.2518290 -0.2499830 0.0738110 1.1230240 0.0000000 0.0000000 0.7933930 0.2995840 -0.1612270 0.2824440 1.0214190 0.0942510 0.0000000 0.0000000 0.3788260 0.2628030 0.1595380 0.6731490 -0.4108180 -1.6935340 0.0000000 0.0000000 0.1758620 0.1654210 0.4593380 -0.0785380 -0.9139110 1.6913710 0.0000000 0.0000000 0.0788580 0.0580390 0.3583680 -0.5838200 0.7099380 -0.3887260 0.0000000 0.0000000 0.0333820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0141300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 4.6916000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5791000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5315000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1789000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0581200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 3.4195000 1.0000000 0.0000000 0.0000000 0.0000000 1.1033000 0.0000000 1.0000000 0.0000000 0.0000000 0.3560000 0.0000000 0.0000000 1.0000000 0.0000000 0.1189300 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 2.4609000 1.0000000 0.0000000 0.0000000 0.7002000 0.0000000 1.0000000 0.0000000 0.2504200 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 1.5757000 1.0000000 0.0000000 0.5895900 0.0000000 1.0000000 $ CHROMIUM (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ CHROMIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ CHROMIUM (1s,1p,1d,1f,1g,1h,1i) a 24 $ S-TYPE FUNCTIONS 29 10 0 1.35540E+08 7.860909E-08 -4.393198E-08 9.262175E-09 -2.100265E-09 -4.146642E-09 -6.488897E-09 -8.057731E-09 -1.001431E-08 0.0000000 0.0000000 2.42404E+07 5.230504E-07 -2.923256E-07 6.164427E-08 -1.397942E-08 -2.744623E-08 -4.279886E-08 -5.449074E-08 -6.926624E-08 0.0000000 0.0000000 5.41227E+06 3.030869E-06 -1.693847E-06 3.570946E-07 -8.097196E-08 -1.601135E-07 -2.507932E-07 -3.092592E-07 -3.815845E-07 0.0000000 0.0000000 1.44792E+06 1.3889E-05 -7.762636E-06 1.637074E-06 -3.712563E-07 -7.278668E-07 -1.134012E-06 -1.452906E-06 -1.858014E-06 0.0000000 0.0000000 448199.0000000 5.386079E-05 -3.010309E-05 6.346275E-06 -1.438993E-06 -2.850853E-06 -4.470662E-06 -5.46589E-06 -6.687E-06 0.0000000 0.0000000 155899.0000000 0.0001826227 -0.0001020941 2.153698E-05 -4.884352E-06 -9.552888E-06 -1.486072E-05 -1.924479E-05 -2.484929E-05 0.0000000 0.0000000 59479.6000000 0.0005586325 -0.0003124026 6.58856E-05 -1.493879E-05 -2.968205E-05 -4.663092E-05 -5.626566E-05 -6.793021E-05 0.0000000 0.0000000 24408.1000000 0.001576299 -0.0008824782 0.0001864046 -4.227739E-05 -8.241072E-05 -0.0001279315 -0.0001681395 -0.000219938 0.0000000 0.0000000 10607.0000000 0.004169939 -0.002339258 0.0004945862 -0.0001121405 -0.0002236203 -0.0003521084 -0.0004180269 -0.0004963362 0.0000000 0.0000000 4823.0800000 0.01042776 -0.005877709 0.001248762 -0.0002832662 -0.0005501076 -0.0008520213 -0.001138751 -0.001510983 0.0000000 0.0000000 2274.0800000 0.02465857 -0.01402849 0.003000302 -0.0006803672 -0.001362231 -0.002150678 -0.002509533 -0.002926739 0.0000000 0.0000000 1104.5400000 0.0544866 -0.03159558 0.006870641 -0.001559223 -0.003015736 -0.004660657 -0.006353116 -0.008574245 0.0000000 0.0000000 550.0990000 0.1094152 -0.06581587 0.0147068 -0.003337304 -0.006722274 -0.0106598 -0.0121576 -0.01384885 0.0000000 0.0000000 280.0100000 0.1893356 -0.1223894 0.02886345 -0.006561113 -0.01259995 -0.01941515 -0.0275123 -0.03834684 0.0000000 0.0000000 145.3300000 0.2561724 -0.1904926 0.04902786 -0.01115752 -0.02285648 -0.0367085 -0.03944079 -0.04190377 0.0000000 0.0000000 76.7551000 0.2268474 -0.2170072 0.06391156 -0.01462359 -0.02715659 -0.04117897 -0.06872967 -0.1070907 0.0000000 0.0000000 41.1594000 0.1055708 -0.1173808 0.03765591 -0.008633298 -0.02113804 -0.03736427 -0.01402938 0.02132387 0.0000000 0.0000000 22.3445000 0.05199165 0.1320872 -0.06346137 0.01464739 0.03721168 0.06683735 0.01289964 -0.05710773 0.0000000 0.0000000 12.2293000 0.09691052 0.4300999 -0.2572992 0.06184511 0.1114359 0.1763321 0.4202805 0.7753646 0.0000000 0.0000000 6.7077700 0.09468708 0.4273569 -0.3772640 0.09478115 0.2314628 0.4399191 0.4154218 0.4421097 0.0000000 0.0000000 3.6569400 0.03194821 0.1441234 -0.1060193 0.02513425 -0.004161973 -0.09880462 -0.0960278 -0.6606407 0.0000000 0.0000000 1.9597800 0.002931469 0.01289772 0.3929518 -0.1164814 -0.2449631 -0.7255668 -2.3056310 -4.4525940 0.0000000 0.0000000 1.0175800 0.0002111193 -0.0002726576 0.5959745 -0.2139959 -0.7360778 -1.3708500 1.0185750 8.6920940 0.0000000 0.0000000 0.5129130 -1.653905E-05 -0.0005554224 0.2812188 -0.2099994 0.07004895 2.2233550 2.8776730 -5.9392790 0.0000000 0.0000000 0.1947980 4.265747E-06 -5.978166E-05 0.02272335 0.01313418 1.2774030 1.3085500 -4.9333520 -0.8400572 0.0000000 0.0000000 0.1109690 1.479579E-05 0.0001017909 -0.004227356 0.4029770 0.3956614 -2.7149080 2.0626700 5.7181160 0.0000000 0.0000000 0.0521230 2.379865E-05 9.249085E-05 0.003488431 0.5574989 -0.6769812 0.01730143 2.3161840 -5.7941660 0.0000000 0.0000000 0.0244890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0115100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 72029.6000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010 0.0000000 0.0000000 17890.9000000 0.0000220 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000070 -0.0000070 0.0000000 0.0000000 5678.2800000 0.0001370 -0.0000470 -0.0000110 0.0000140 0.0000310 0.0000350 -0.0000590 0.0000000 0.0000000 2138.7500000 0.0006440 -0.0002230 -0.0000520 0.0000670 0.0001350 0.0002020 -0.0002150 0.0000000 0.0000000 905.8550000 0.0025110 -0.0008720 -0.0002070 0.0002620 0.0005720 0.0006460 -0.0010750 0.0000000 0.0000000 415.6450000 0.0084470 -0.0029470 -0.0006930 0.0008810 0.0017920 0.0026650 -0.0028710 0.0000000 0.0000000 201.6950000 0.0248620 -0.0087710 -0.0020820 0.0026350 0.0057550 0.0064930 -0.0108850 0.0000000 0.0000000 102.0400000 0.0637050 -0.0229140 -0.0054050 0.0068590 0.0139210 0.0208730 -0.0224070 0.0000000 0.0000000 53.3955000 0.1366080 -0.0506670 -0.0120940 0.0152810 0.0336600 0.0366920 -0.0655250 0.0000000 0.0000000 28.7570000 0.2321020 -0.0891160 -0.0210980 0.0268000 0.0533400 0.0863130 -0.0817190 0.0000000 0.0000000 15.8536000 0.3023570 -0.1223120 -0.0296980 0.0374690 0.0883240 0.0825040 -0.1939850 0.0000000 0.0000000 8.8638500 0.2683220 -0.1067880 -0.0250470 0.0322580 0.0606720 0.1830400 -0.1416950 0.0000000 0.0000000 4.9433400 0.1288470 0.0326180 0.0102820 -0.0124160 -0.0055130 -0.1524300 0.2081580 0.0000000 0.0000000 2.6973200 0.0240140 0.2616090 0.0768880 -0.0943420 -0.2993800 -0.4989330 1.6488430 0.0000000 0.0000000 1.4364300 -0.0002360 0.4013360 0.1173220 -0.1479450 -0.4021920 -0.9010930 -1.4462180 0.0000000 0.0000000 0.7485180 -0.0012910 0.3272510 0.1163280 -0.1595740 -0.1927060 1.9311390 -1.8462910 0.0000000 0.0000000 0.3733100 -0.0005730 0.1195440 -0.0450520 0.0422640 1.2394070 -0.0082870 3.6358120 0.0000000 0.0000000 0.1577120 -0.0000330 0.0105100 -0.3724610 0.6008800 0.1442260 -1.7252310 -2.7449690 0.0000000 0.0000000 0.0674840 -0.0000070 0.0002930 -0.5207620 0.4537120 -0.8307840 1.1431100 0.9609530 0.0000000 0.0000000 0.0285950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0121200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 384.3240000 0.0001660 -0.0001870 -0.0002700 -0.0003980 0.0004530 0.0000000 0.0000000 115.6210000 0.0015330 -0.0017360 -0.0024910 -0.0034880 0.0048530 0.0000000 0.0000000 44.8478000 0.0082730 -0.0094250 -0.0136900 -0.0202480 0.0241550 0.0000000 0.0000000 19.6129000 0.0296280 -0.0339690 -0.0497520 -0.0719540 0.1054670 0.0000000 0.0000000 9.1008300 0.0804320 -0.0949620 -0.1445960 -0.2362580 0.3238140 0.0000000 0.0000000 4.4183200 0.1682550 -0.1972130 -0.2922080 -0.4094040 0.4542210 0.0000000 0.0000000 2.1828700 0.2573470 -0.2639680 -0.2774690 0.0167400 -1.0093700 0.0000000 0.0000000 1.0684000 0.3013010 -0.1771220 0.2057700 1.0070320 -0.3428410 0.0000000 0.0000000 0.5106240 0.2754300 0.1388050 0.6868800 -0.2422900 1.8302970 0.0000000 0.0000000 0.2351410 0.1820770 0.4526330 0.0068000 -1.0046230 -1.6316990 0.0000000 0.0000000 0.1028360 0.0675340 0.3742040 -0.6314930 0.6909580 0.3024500 0.0000000 0.0000000 0.0414250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0166900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 5.6236000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9039000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6445000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2182000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0710200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 4.1121000 1.0000000 0.0000000 0.0000000 0.0000000 1.3325000 0.0000000 1.0000000 0.0000000 0.0000000 0.4318000 0.0000000 0.0000000 1.0000000 0.0000000 0.1482600 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 3.0067000 1.0000000 0.0000000 0.0000000 0.8770000 0.0000000 1.0000000 0.0000000 0.3265100 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 2.1131000 1.0000000 0.0000000 0.8588900 0.0000000 1.0000000 $ MANGANESE (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ MANGANESE (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ MANGANESE (1s,1p,1d,1f,1g,1h,1i) a 25 $ S-TYPE FUNCTIONS 29 10 0 1.37766E+08 8.842975E-08 -4.218706E-08 1.015457E-08 -2.246625E-09 -4.534252E-09 -7.148E-09 8.949441E-09 -1.066381E-08 0.0000000 0.0000000 2.45640E+07 5.905615E-07 -2.817388E-07 6.782945E-08 -1.500767E-08 -3.003406E-08 -4.720068E-08 6.11075E-08 -7.316027E-08 0.0000000 0.0000000 5.47999E+06 3.42133E-06 -1.632223E-06 3.928614E-07 -8.691633E-08 -1.758309E-07 -2.774238E-07 3.441033E-07 -4.095669E-07 0.0000000 0.0000000 1.46664E+06 1.566036E-05 -7.471311E-06 1.798871E-06 -3.980171E-07 -7.947986E-07 -1.248083E-06 1.62958E-06 -1.952973E-06 0.0000000 0.0000000 454421.0000000 6.063846E-05 -2.893181E-05 6.963577E-06 -1.540586E-06 -3.125609E-06 -4.936711E-06 6.052563E-06 -7.192587E-06 0.0000000 0.0000000 158216.0000000 0.0002053663 -9.800407E-05 2.360275E-05 -5.222482E-06 -1.039025E-05 -1.629371E-05 2.158213E-05 -2.591346E-05 0.0000000 0.0000000 60404.3000000 0.000627818 -0.0002997548 7.217248E-05 -1.596671E-05 -3.253639E-05 -5.147115E-05 6.199578E-05 -7.34907E-05 0.0000000 0.0000000 24793.6000000 0.001771534 -0.0008468121 0.0002041835 -4.518135E-05 -8.943434E-05 -0.0001399872 0.0001890931 -0.0002276235 0.0000000 0.0000000 10772.3000000 0.004687682 -0.002246523 0.0005421183 -0.0001199336 -0.0002457164 -0.0003894882 0.0004590406 -0.0005425268 0.0000000 0.0000000 4895.5400000 0.01172341 -0.005649008 0.001369241 -0.0003030247 -0.0005964197 -0.0009316701 0.001286601 -0.001553473 0.0000000 0.0000000 2306.5600000 0.02769121 -0.01349329 0.003290005 -0.0007279695 -0.001500461 -0.002384126 0.002744429 -0.003235321 0.0000000 0.0000000 1119.5600000 0.06096465 -0.03037651 0.007518812 -0.001664739 -0.003255209 -0.005075251 0.007197225 -0.008728688 0.0000000 0.0000000 557.3810000 0.1213985 -0.06317168 0.01602116 -0.003547631 -0.007379623 -0.01177533 0.01311149 -0.01543349 0.0000000 0.0000000 283.7780000 0.2067236 -0.1169586 0.03113189 -0.00690479 -0.01333239 -0.02073168 0.03103962 -0.03803991 0.0000000 0.0000000 147.4360000 0.2716552 -0.1804917 0.05187931 -0.01152342 -0.02461735 -0.03978041 0.04028608 -0.04719394 0.0000000 0.0000000 78.0227000 0.2296262 -0.1999569 0.0645544 -0.01441381 -0.02607861 -0.0398361 0.07611996 -0.09654593 0.0000000 0.0000000 41.9679000 0.09993531 -0.09135649 0.03109453 -0.006961783 -0.02088826 -0.03723219 -0.003929039 0.01102053 0.0000000 0.0000000 22.8778000 0.04335678 0.1705224 -0.08134397 0.01838929 0.05123107 0.09006454 -0.008212308 0.002268643 0.0000000 0.0000000 12.5845000 0.07097637 0.4562984 -0.2830847 0.0665831 0.1130295 0.1833979 -0.5082019 0.7235714 0.0000000 0.0000000 6.9417000 0.06195771 0.4058134 -0.3683282 0.09026754 0.2466771 0.4676477 -0.3343452 0.6284262 0.0000000 0.0000000 3.8062900 0.01878693 0.1228205 -0.05599023 0.01114062 -0.06508546 -0.2128283 0.08969441 -1.3868730 0.0000000 0.0000000 2.0503100 0.001455711 0.009020458 0.4285509 -0.1232779 -0.2324403 -0.7680324 2.7884720 -3.6182300 0.0000000 0.0000000 1.0683800 -5.045613E-05 -0.001825436 0.5819623 -0.2094592 -0.7884686 -1.2496170 -2.2387070 8.7472240 0.0000000 0.0000000 0.5366060 -8.380837E-05 -0.001093262 0.2496080 -0.1925129 0.2571250 2.4127970 -1.6215140 -6.9446930 0.0000000 0.0000000 0.1832600 -9.776338E-07 -8.298619E-05 0.01728022 0.0752431 1.4735000 0.7227795 5.0502260 1.9204040 0.0000000 0.0000000 0.1052970 9.779516E-06 0.0001053172 -0.004795031 0.4096457 -0.01641997 -2.5218430 -3.4580400 2.7673240 0.0000000 0.0000000 0.0514640 1.146026E-05 5.625668E-05 0.003440433 0.5138881 -0.6176794 0.3302503 -1.2850680 -4.8034180 0.0000000 0.0000000 0.0246780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0118300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 79296.8000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010 0.0000000 0.0000000 19317.1000000 0.0000230 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000080 -0.0000090 0.0000000 0.0000000 6114.1000000 0.0001400 -0.0000490 -0.0000110 0.0000150 0.0000340 0.0000380 -0.0000610 0.0000000 0.0000000 2316.2600000 0.0006490 -0.0002260 -0.0000520 0.0000690 0.0001430 0.0002180 -0.0002580 0.0000000 0.0000000 989.6900000 0.0024900 -0.0008670 -0.0002010 0.0002680 0.0005980 0.0006870 -0.0010900 0.0000000 0.0000000 457.9420000 0.0082780 -0.0028990 -0.0006640 0.0008870 0.0018360 0.0028050 -0.0033360 0.0000000 0.0000000 223.6420000 0.0242560 -0.0085880 -0.0019890 0.0026510 0.0059260 0.0068190 -0.0108790 0.0000000 0.0000000 113.5940000 0.0622630 -0.0224810 -0.0051630 0.0068870 0.0142470 0.0219170 -0.0262170 0.0000000 0.0000000 59.5621000 0.1344250 -0.0500630 -0.0116530 0.0155180 0.0349660 0.0391730 -0.0651420 0.0000000 0.0000000 32.1072000 0.2305460 -0.0890050 -0.0204990 0.0273590 0.0555390 0.0916730 -0.1036590 0.0000000 0.0000000 17.7103000 0.3028020 -0.1231560 -0.0291510 0.0388620 0.0932280 0.0889890 -0.1798150 0.0000000 0.0000000 9.9062100 0.2709290 -0.1081330 -0.0246150 0.0331240 0.0637480 0.1938430 -0.2372120 0.0000000 0.0000000 5.5224300 0.1311240 0.0330910 0.0097150 -0.0123220 -0.0048200 -0.1670910 0.4289330 0.0000000 0.0000000 3.0083200 0.0238760 0.2649160 0.0754410 -0.0993820 -0.3313960 -0.6030080 1.7159450 0.0000000 0.0000000 1.5987300 -0.0013330 0.4034830 0.1132040 -0.1521070 -0.4086080 -0.7469800 -2.1889430 0.0000000 0.0000000 0.8308680 -0.0022010 0.3248540 0.1117760 -0.1564310 -0.1206320 1.9864650 -0.7886070 0.0000000 0.0000000 0.4135380 -0.0008920 0.1174300 -0.0440690 0.0650050 1.2130530 -0.2640370 2.9045500 0.0000000 0.0000000 0.1711080 -0.0000580 0.0101160 -0.3663240 0.6060200 0.0834220 -1.5278200 -2.4975380 0.0000000 0.0000000 0.0721660 -0.0000060 0.0001390 -0.5217500 0.4366030 -0.7984570 1.1102770 0.9969160 0.0000000 0.0000000 0.0301650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0126100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 435.1000000 0.0001640 -0.0001670 -0.0002640 -0.0003350 0.0004280 0.0000000 0.0000000 130.9820000 0.0015220 -0.0015520 -0.0024650 -0.0031170 0.0040650 0.0000000 0.0000000 50.8816000 0.0082730 -0.0084650 -0.0135790 -0.0173510 0.0224800 0.0000000 0.0000000 22.3008000 0.0300090 -0.0308790 -0.0501340 -0.0644280 0.0881960 0.0000000 0.0000000 10.3552000 0.0825800 -0.0869740 -0.1470570 -0.2031970 0.3015230 0.0000000 0.0000000 5.0152100 0.1735770 -0.1838990 -0.3005680 -0.4122630 0.4548760 0.0000000 0.0000000 2.4679300 0.2626510 -0.2523340 -0.2747340 -0.0104480 -0.8562740 0.0000000 0.0000000 1.2036900 0.2984790 -0.1705240 0.1995370 0.9383060 -0.4854470 0.0000000 0.0000000 0.5741520 0.2656810 0.1226330 0.6304240 -0.1067180 1.6097040 0.0000000 0.0000000 0.2641140 0.1802830 0.4216570 0.0936480 -0.9815340 -1.0002050 0.0000000 0.0000000 0.1151280 0.0766130 0.4069480 -0.5780320 0.4637150 -0.3451560 0.0000000 0.0000000 0.0460820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0184500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 6.5601000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2490000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7710000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2643000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0875300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 4.9372000 1.0000000 0.0000000 0.0000000 0.0000000 1.6330000 0.0000000 1.0000000 0.0000000 0.0000000 0.5401000 0.0000000 0.0000000 1.0000000 0.0000000 0.1925300 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 3.5889000 1.0000000 0.0000000 0.0000000 1.0793000 0.0000000 1.0000000 0.0000000 0.4178700 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 2.6052000 1.0000000 0.0000000 1.1122100 0.0000000 1.0000000 $ IRON (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ IRON (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ IRON (1s,1p,1d,1f,1g,1h,1i) a 26 $ S-TYPE FUNCTIONS 29 10 0 1.49769E+08 8.65756E-08 -4.466833E-08 1.025471E-08 -2.217427E-09 -4.424824E-09 -7.310611E-09 9.015017E-09 -1.054576E-08 0.0000000 0.0000000 2.67225E+07 5.77912E-07 -2.981708E-07 6.846679E-08 -1.480595E-08 -2.930792E-08 -4.824191E-08 6.106675E-08 -7.056298E-08 0.0000000 0.0000000 5.95900E+06 3.351645E-06 -1.729284E-06 3.96979E-07 -8.583901E-08 -1.71671E-07 -2.839212E-07 3.475829E-07 -4.07978E-07 0.0000000 0.0000000 1.59361E+06 1.535765E-05 -7.923933E-06 1.819651E-06 -3.93507E-07 -7.77332E-07 -1.27829E-06 1.628897E-06 -1.876538E-06 0.0000000 0.0000000 493464.0000000 5.94969E-05 -3.070041E-05 7.047651E-06 -1.523883E-06 -3.05604E-06 -5.060659E-06 6.139742E-06 -7.237094E-06 0.0000000 0.0000000 171790.0000000 0.0002014152 -0.0001039495 2.387774E-05 -5.163835E-06 -1.016453E-05 -1.66875E-05 2.150851E-05 -2.464974E-05 0.0000000 0.0000000 65620.9000000 0.0006149037 -0.0003175045 7.291472E-05 -1.576558E-05 -3.175112E-05 -5.268054E-05 6.302967E-05 -7.478965E-05 0.0000000 0.0000000 26965.6000000 0.001731321 -0.0008949487 0.0002058392 -4.451792E-05 -8.719808E-05 -0.0001428269 0.0001870318 -0.0002128281 0.0000000 0.0000000 11735.3000000 0.004569368 -0.002367812 0.0005451035 -0.000117862 -0.0002386228 -0.0003968842 0.0004667623 -0.0005585257 0.0000000 0.0000000 5343.4300000 0.01139791 -0.005936926 0.001373278 -0.0002970506 -0.0005786208 -0.0009453497 0.001260398 -0.00142342 0.0000000 0.0000000 2522.5000000 0.02686784 -0.01414486 0.003293117 -0.00071215 -0.001450243 -0.002419017 0.002793658 -0.003375476 0.0000000 0.0000000 1226.4300000 0.05910762 -0.03178413 0.007520746 -0.001627578 -0.003150862 -0.005134981 0.00699293 -0.007838124 0.0000000 0.0000000 611.2690000 0.1178426 -0.0660463 0.01604652 -0.003472813 -0.007132634 -0.01195244 0.01347323 -0.01654157 0.0000000 0.0000000 311.3080000 0.2013762 -0.1222703 0.03130265 -0.006786387 -0.01299059 -0.02109359 0.02996288 -0.03319364 0.0000000 0.0000000 161.6240000 0.2660774 -0.1886920 0.05252865 -0.01140447 -0.02399757 -0.04075824 0.04304064 -0.0553315 0.0000000 0.0000000 85.3767000 0.2259862 -0.2090970 0.06605295 -0.0144202 -0.02606463 -0.04137104 0.07114008 -0.07431718 0.0000000 0.0000000 45.7911000 0.0989389 -0.09698896 0.03249377 -0.007112199 -0.02037216 -0.0387337 0.00991124 -0.03576261 0.0000000 0.0000000 24.8677000 0.04932559 0.1731916 -0.08476809 0.01875196 0.05015681 0.09345579 -0.03635768 0.09555264 0.0000000 0.0000000 13.6202000 0.08604376 0.4624772 -0.2950180 0.06800067 0.1171966 0.1922005 -0.4435727 0.4920463 0.0000000 0.0000000 7.4810600 0.07322462 0.3998340 -0.3709547 0.08897549 0.2376384 0.4898034 -0.5159647 1.2092390 0.0000000 0.0000000 4.0881700 0.0211745 0.1152408 -0.03464813 0.005375665 -0.07287353 -0.2420892 0.3276521 -2.5331060 0.0000000 0.0000000 2.1990500 0.001623143 0.008408747 0.4462486 -0.1262455 -0.2495889 -0.8764617 2.9003630 -2.3277190 0.0000000 0.0000000 1.1481500 1.197242E-06 -0.00129691 0.5717586 -0.2047776 -0.7317222 -1.0744520 -2.8382230 8.1954170 0.0000000 0.0000000 0.5772650 -5.963673E-05 -0.0007550238 0.2348678 -0.1813373 0.2562426 2.3517730 -1.0430590 -7.2448810 0.0000000 0.0000000 0.1976350 -7.981802E-07 -6.907416E-05 0.01506233 0.08926755 1.3560610 0.5240434 4.5316650 3.1292460 0.0000000 0.0000000 0.1089860 9.664711E-06 8.777604E-05 -0.003437339 0.4152351 0.05874061 -2.2517260 -3.2699620 1.1613620 0.0000000 0.0000000 0.0532160 9.1322E-06 3.250702E-05 0.003254188 0.4980481 -0.5623917 0.2695895 -1.0260610 -3.8758240 0.0000000 0.0000000 0.0255710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0122900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 86947.3000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 0.0000000 21254.0000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000100 0.0000000 0.0000000 6741.1400000 0.0001370 -0.0000480 0.0000110 0.0000160 0.0000350 0.0000390 0.0000570 0.0000000 0.0000000 2557.1600000 0.0006330 -0.0002230 0.0000490 0.0000720 0.0001480 0.0002240 0.0002980 0.0000000 0.0000000 1093.5100000 0.0024280 -0.0008580 0.0001900 0.0002850 0.0006300 0.0006930 0.0010240 0.0000000 0.0000000 506.1610000 0.0080880 -0.0028740 0.0006290 0.0009310 0.0019130 0.0028800 0.0038480 0.0000000 0.0000000 247.1390000 0.0238010 -0.0085490 0.0018960 0.0028370 0.0062820 0.0069440 0.0103190 0.0000000 0.0000000 125.4150000 0.0614900 -0.0225280 0.0049400 0.0073090 0.0150250 0.0227470 0.0307110 0.0000000 0.0000000 65.6512000 0.1338960 -0.0506120 0.0112840 0.0168900 0.0376700 0.0406250 0.0617990 0.0000000 0.0000000 35.3079000 0.2315900 -0.0908530 0.0199750 0.0294880 0.0595210 0.0966580 0.1300020 0.0000000 0.0000000 19.4260000 0.3051640 -0.1261670 0.0286520 0.0433150 0.1023020 0.0922040 0.1521010 0.0000000 0.0000000 10.8438000 0.2709610 -0.1087830 0.0234470 0.0342620 0.0667160 0.2132970 0.3802740 0.0000000 0.0000000 6.0435900 0.1290850 0.0380140 -0.0101570 -0.0126420 -0.0046980 -0.2060540 -0.8124970 0.0000000 0.0000000 3.3024500 0.0234320 0.2686010 -0.0737810 -0.1153800 -0.3942540 -0.6970400 -1.5336760 0.0000000 0.0000000 1.7638900 -0.0009120 0.4011180 -0.1060330 -0.1597990 -0.4102480 -0.5861790 2.7453080 0.0000000 0.0000000 0.9213860 -0.0018800 0.3201590 -0.1072140 -0.1624660 -0.0101410 2.0953970 -0.1935220 0.0000000 0.0000000 0.4603730 -0.0007740 0.1178280 0.0388870 0.1157490 1.1891730 -0.6206040 -2.1517710 0.0000000 0.0000000 0.1836130 -0.0000500 0.0103210 0.3560020 0.6334080 -0.0476880 -1.2761030 2.2005390 0.0000000 0.0000000 0.0758570 -0.0000020 -0.0002070 0.5256190 0.3848220 -0.7406230 1.0949440 -1.0191770 0.0000000 0.0000000 0.0311470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0127900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 489.1150000 0.0001610 -0.0001770 0.0002550 -0.0003430 -0.0004800 0.0000000 0.0000000 147.2080000 0.0015040 -0.0016620 0.0024170 -0.0033700 -0.0041140 0.0000000 0.0000000 57.1278000 0.0082640 -0.0091670 0.0133600 -0.0182450 -0.0251280 0.0000000 0.0000000 25.0429000 0.0303080 -0.0338130 0.0501130 -0.0707720 -0.0908760 0.0000000 0.0000000 11.6672000 0.0833100 -0.0952530 0.1462150 -0.2178620 -0.3569300 0.0000000 0.0000000 5.6825000 0.1734770 -0.2009730 0.3074050 -0.4774330 -0.4983040 0.0000000 0.0000000 2.8132500 0.2614830 -0.2716650 0.2670510 0.1101250 1.2870220 0.0000000 0.0000000 1.3773300 0.2996800 -0.1618990 -0.2621310 1.0166160 -0.1020050 0.0000000 0.0000000 0.6565340 0.2695640 0.1633340 -0.6319990 -0.3807830 -1.4530250 0.0000000 0.0000000 0.3007000 0.1786260 0.4360160 -0.0025160 -0.8475000 1.4203760 0.0000000 0.0000000 0.1301870 0.0691950 0.3688740 0.6017010 0.5934410 -0.2129640 0.0000000 0.0000000 0.0515820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0204400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 7.5384000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.6229000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.9126000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3175000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1066600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 5.8324000 1.0000000 0.0000000 0.0000000 0.0000000 1.9704000 0.0000000 1.0000000 0.0000000 0.0000000 0.6657000 0.0000000 0.0000000 1.0000000 0.0000000 0.2453900 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 4.2600000 1.0000000 0.0000000 0.0000000 1.3156000 0.0000000 1.0000000 0.0000000 0.5286200 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 3.1502000 1.0000000 0.0000000 1.4049900 0.0000000 1.0000000 $ COBALT (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ COBALT (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ COBALT (1s,1p,1d,1f,1g,1h,1i) a 27 $ S-TYPE FUNCTIONS 29 10 0 1.61030E+08 8.662183E-08 -4.556183E-08 1.041562E-08 -2.200797E-09 -4.305752E-09 -7.60024E-09 9.197016E-09 -1.070534E-08 0.0000000 0.0000000 2.87558E+07 5.771763E-07 -3.035847E-07 6.941461E-08 -1.46685E-08 -2.848385E-08 -5.006064E-08 6.187033E-08 -7.038714E-08 0.0000000 0.0000000 6.42324E+06 3.338777E-06 -1.756166E-06 4.01447E-07 -8.482259E-08 -1.662977E-07 -2.938904E-07 3.535327E-07 -4.141923E-07 0.0000000 0.0000000 1.72120E+06 1.525639E-05 -8.024821E-06 1.835009E-06 -3.877784E-07 -7.515459E-07 -1.319357E-06 1.639554E-06 -1.854049E-06 0.0000000 0.0000000 533994.0000000 5.896429E-05 -3.101768E-05 7.090429E-06 -1.498105E-06 -2.944684E-06 -5.21171E-06 6.223594E-06 -7.350041E-06 0.0000000 0.0000000 186194.0000000 0.0001992702 -0.0001048428 2.398084E-05 -5.067913E-06 -9.789564E-06 -1.715261E-05 2.151491E-05 -2.408411E-05 0.0000000 0.0000000 71201.7000000 0.0006077789 -0.0003199314 7.316286E-05 -1.545763E-05 -3.050378E-05 -5.410968E-05 6.389719E-05 -7.638731E-05 0.0000000 0.0000000 29276.2000000 0.001710961 -0.0009016105 0.0002064944 -4.36422E-05 -8.391909E-05 -0.0001466455 0.000186321 -0.0002056945 0.0000000 0.0000000 12742.3000000 0.004517474 -0.00238639 0.000547093 -0.0001155867 -0.0002292077 -0.000407724 0.0004749694 -0.0005763721 0.0000000 0.0000000 5800.5100000 0.01127782 -0.0059881 0.001379359 -0.0002915733 -0.0005578224 -0.0009719138 0.001252974 -0.001362515 0.0000000 0.0000000 2736.9600000 0.02661227 -0.01428063 0.003311503 -0.0006997388 -0.001395052 -0.002489639 0.002859209 -0.003527424 0.0000000 0.0000000 1329.9900000 0.05860637 -0.03211732 0.007570774 -0.001601143 -0.003045922 -0.005291021 0.006940624 -0.007424293 0.0000000 0.0000000 662.6110000 0.1169482 -0.06678496 0.01617381 -0.003420234 -0.006873444 -0.01233031 0.01389573 -0.01758255 0.0000000 0.0000000 337.4150000 0.1999746 -0.1236623 0.03158299 -0.006691847 -0.0125977 -0.02177919 0.02959972 -0.03075095 0.0000000 0.0000000 175.2340000 0.2643784 -0.1908018 0.05307111 -0.01125825 -0.02314866 -0.04215306 0.04516314 -0.06133217 0.0000000 0.0000000 92.6434000 0.2249341 -0.2115468 0.06689319 -0.01427562 -0.02548397 -0.04281763 0.06841808 -0.06129559 0.0000000 0.0000000 49.7576000 0.0990624 -0.09922228 0.03338852 -0.007134768 -0.01958046 -0.04064818 0.01839713 -0.06543693 0.0000000 0.0000000 27.0728000 0.05071482 0.1722946 -0.08553213 0.01848341 0.04772897 0.09666274 -0.05186229 0.1523938 0.0000000 0.0000000 14.8610000 0.08902685 0.4619215 -0.2983211 0.06724484 0.1149297 0.1952451 -0.3974522 0.3484988 0.0000000 0.0000000 8.1812100 0.07586152 0.3996247 -0.3720681 0.08704356 0.2257042 0.5139452 -0.6606775 1.6044000 0.0000000 0.0000000 4.4794100 0.02214222 0.1162798 -0.03313281 0.004998014 -0.06554148 -0.2545005 0.5215581 -3.2744650 0.0000000 0.0000000 2.4119100 0.001717531 0.008604498 0.4476713 -0.1238556 -0.2493425 -0.9219539 2.8381460 -1.4492520 0.0000000 0.0000000 1.2584400 -5.409407E-06 -0.001265293 0.5711223 -0.1989520 -0.6686389 -1.0086430 -2.9706580 7.5471700 0.0000000 0.0000000 0.6312340 -6.718433E-05 -0.0007648586 0.2346370 -0.1759940 0.2041108 2.2646620 -0.8507557 -6.9914700 0.0000000 0.0000000 0.2152970 -7.1786E-07 -6.404352E-05 0.01505834 0.0794452 1.2279070 0.5803464 4.2455590 3.1552020 0.0000000 0.0000000 0.1185100 6.03256E-06 6.372632E-05 -0.003444353 0.4024933 0.1857518 -2.1053590 -2.9372930 0.9784141 0.0000000 0.0000000 0.0572090 6.126313E-06 1.662965E-05 0.003212369 0.5034063 -0.4763281 0.08909444 -1.1409540 -3.6433640 0.0000000 0.0000000 0.0271660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0129000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 97512.6000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 0.0000000 23815.1000000 0.0000210 -0.0000070 0.0000020 0.0000030 0.0000050 0.0000080 0.0000110 0.0000000 0.0000000 7540.4300000 0.0001300 -0.0000460 0.0000100 0.0000160 0.0000350 0.0000380 0.0000540 0.0000000 0.0000000 2854.0800000 0.0006050 -0.0002150 0.0000470 0.0000730 0.0001480 0.0002170 0.0003070 0.0000000 0.0000000 1217.6900000 0.0023310 -0.0008320 0.0001850 0.0002900 0.0006340 0.0006900 0.0009720 0.0000000 0.0000000 562.5150000 0.0078070 -0.0028010 0.0006130 0.0009510 0.0019350 0.0028260 0.0040050 0.0000000 0.0000000 274.2740000 0.0230890 -0.0083730 0.0018600 0.0029220 0.0063830 0.0069830 0.0099110 0.0000000 0.0000000 139.1140000 0.0599080 -0.0221600 0.0048640 0.0075360 0.0153400 0.0225410 0.0323030 0.0000000 0.0000000 72.8598000 0.1311200 -0.0500430 0.0111750 0.0175660 0.0386540 0.0413350 0.0594730 0.0000000 0.0000000 39.2448000 0.2283230 -0.0905020 0.0199110 0.0307700 0.0615060 0.0964860 0.1408890 0.0000000 0.0000000 21.6430000 0.3033890 -0.1266680 0.0288090 0.0458540 0.1063540 0.0963110 0.1393220 0.0000000 0.0000000 12.1149000 0.2735320 -0.1113190 0.0240900 0.0367890 0.0726590 0.2187580 0.4563840 0.0000000 0.0000000 6.7691200 0.1339910 0.0327050 -0.0086610 -0.0107860 0.0002670 -0.1991620 -0.9863130 0.0000000 0.0000000 3.7052800 0.0255160 0.2641890 -0.0729530 -0.1231490 -0.4227860 -0.7578960 -1.4009310 0.0000000 0.0000000 1.9790100 -0.0006900 0.4016030 -0.1066760 -0.1705170 -0.4236170 -0.4881940 2.8281690 0.0000000 0.0000000 1.0312700 -0.0018610 0.3244220 -0.1079120 -0.1595630 0.0611960 2.0656540 -0.4544190 0.0000000 0.0000000 0.5136090 -0.0007880 0.1213180 0.0396150 0.1356510 1.1410350 -0.6901820 -1.9262680 0.0000000 0.0000000 0.2042640 -0.0000480 0.0108150 0.3560400 0.6254930 -0.0707680 -1.2064820 2.0851170 0.0000000 0.0000000 0.0838780 -0.0000020 -0.0002510 0.5249090 0.3770670 -0.7197110 1.0635780 -0.9653770 0.0000000 0.0000000 0.0341420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0139000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 495.2480000 0.0001950 -0.0002260 0.0002980 -0.0004190 -0.0006500 0.0000000 0.0000000 149.0380000 0.0018200 -0.0021170 0.0028410 -0.0040790 -0.0046330 0.0000000 0.0000000 57.8728000 0.0098600 -0.0115060 0.0153800 -0.0218950 -0.0325190 0.0000000 0.0000000 25.3796000 0.0354170 -0.0416730 0.0569320 -0.0830310 -0.1010780 0.0000000 0.0000000 11.8594000 0.0948820 -0.1148500 0.1620180 -0.2568910 -0.4650190 0.0000000 0.0000000 5.7963000 0.1886510 -0.2300360 0.3251240 -0.5037510 -0.3186010 0.0000000 0.0000000 2.8727500 0.2703950 -0.2787220 0.2071440 0.3497610 1.5149910 0.0000000 0.0000000 1.4078360 0.2963470 -0.1090440 -0.3687400 0.9348700 -0.7612670 0.0000000 0.0000000 0.6724070 0.2565590 0.2309180 -0.5808490 -0.6383940 -0.9671680 0.0000000 0.0000000 0.3088350 0.1640550 0.4341780 0.1267060 -0.6372560 1.4433300 0.0000000 0.0000000 0.1342970 0.0605670 0.3146810 0.5876060 0.6254560 -0.4742000 0.0000000 0.0000000 0.0536190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0214100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 8.5920000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.0187000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0606000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3726000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1265500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 6.7723000 1.0000000 0.0000000 0.0000000 0.0000000 2.3190000 0.0000000 1.0000000 0.0000000 0.0000000 0.7941000 0.0000000 0.0000000 1.0000000 0.0000000 0.2974800 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 4.9511000 1.0000000 0.0000000 0.0000000 1.5513000 0.0000000 1.0000000 0.0000000 0.6387800 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 3.6950000 1.0000000 0.0000000 1.7051400 0.0000000 1.0000000 $ NICKEL (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ NICKEL (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ NICKEL (1s,1p,1d,1f,1g,1h,1i) a 28 $ S-TYPE FUNCTIONS 29 10 0 1.68793E+08 9.544814E-08 -3.340483E-08 1.123242E-08 -2.340836E-09 -4.519782E-09 -7.967881E-09 9.963678E-09 1.108501E-08 0.0000000 0.0000000 3.01369E+07 6.361561E-07 -2.226369E-07 7.487631E-08 -1.560568E-08 -2.990036E-08 -5.251486E-08 6.665402E-08 7.142717E-08 0.0000000 0.0000000 6.73075E+06 3.680573E-06 -1.288145E-06 4.331184E-07 -9.025955E-08 -1.74651E-07 -3.082074E-07 3.837692E-07 4.312448E-07 0.0000000 0.0000000 1.80337E+06 1.682095E-05 -5.887072E-06 1.980033E-06 -4.126875E-07 -7.891321E-07 -1.384629E-06 1.764347E-06 1.872599E-06 0.0000000 0.0000000 559438.0000000 6.501477E-05 -2.275726E-05 7.651521E-06 -1.594488E-06 -3.093527E-06 -5.466127E-06 6.771079E-06 7.704611E-06 0.0000000 0.0000000 195064.0000000 0.0002197031 -7.691942E-05 2.587536E-05 -5.393313E-06 -1.027782E-05 -1.800365E-05 2.309426E-05 2.410281E-05 0.0000000 0.0000000 74600.7000000 0.0006699143 -0.000234707 7.89247E-05 -1.644642E-05 -3.203877E-05 -5.672168E-05 6.971023E-05 8.084296E-05 0.0000000 0.0000000 30681.7000000 0.001884806 -0.0006612896 0.0002226061 -4.640303E-05 -8.801093E-05 -0.0001538124 0.0001991457 0.0002030273 0.0000000 0.0000000 13360.3000000 0.004971862 -0.001750303 0.0005892384 -0.0001227884 -0.0002404162 -0.0004266789 0.0005193445 0.0006163052 0.0000000 0.0000000 6086.1600000 0.01239603 -0.004393952 0.001483283 -0.0003092679 -0.0005834537 -0.001017047 0.001331023 0.00132153 0.0000000 0.0000000 2874.6200000 0.02919925 -0.01049957 0.003553731 -0.0007407537 -0.00145867 -0.002596287 0.003128397 0.003807283 0.0000000 0.0000000 1398.7200000 0.06417304 -0.02373066 0.00810015 -0.00169022 -0.003169439 -0.005509995 0.007307415 0.007035083 0.0000000 0.0000000 697.9810000 0.1278067 -0.04989615 0.01724042 -0.003598265 -0.007146736 -0.01278063 0.01519845 0.01919484 0.0000000 0.0000000 356.1100000 0.2183849 -0.09438365 0.03348912 -0.007007654 -0.01299317 -0.02249312 0.03067699 0.02784042 0.0000000 0.0000000 185.3460000 0.2897629 -0.1511186 0.05585983 -0.01171488 -0.02384859 -0.04323339 0.04966778 0.06926812 0.0000000 0.0000000 98.2221000 0.2502011 -0.1753137 0.06942521 -0.01467085 -0.02566345 -0.04327035 0.06716041 0.04334989 0.0000000 0.0000000 52.8834000 0.1091251 -0.07893694 0.03279768 -0.006949957 -0.01953197 -0.04001807 0.02675145 0.1003238 0.0000000 0.0000000 28.8424000 0.02418062 0.1862733 -0.09364737 0.02016183 0.05137546 0.1014123 -0.07690265 -0.2282821 0.0000000 0.0000000 15.8664000 0.02017083 0.4711517 -0.3127333 0.07054184 0.1179712 0.1995643 -0.3660499 -0.1788302 0.0000000 0.0000000 8.7493300 0.0158454 0.3940073 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0.0000000 1.0000000 0.0000000 0.0132200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 104158.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 0.0000000 25289.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000120 0.0000000 0.0000000 7974.0600000 0.0001360 -0.0000490 0.0000100 0.0000200 0.0000380 0.0000420 0.0000570 0.0000000 0.0000000 3013.0100000 0.0006310 -0.0002270 0.0000450 0.0000900 0.0001590 0.0002340 0.0003470 0.0000000 0.0000000 1286.4100000 0.0024210 -0.0008730 0.0001770 0.0003670 0.0006800 0.0007520 0.0010250 0.0000000 0.0000000 595.8550000 0.0080490 -0.0029190 0.0005840 0.0011620 0.0020540 0.0030100 0.0044820 0.0000000 0.0000000 291.6560000 0.0236160 -0.0086590 0.0017620 0.0036420 0.0067570 0.0074940 0.0102930 0.0000000 0.0000000 148.5440000 0.0608610 -0.0227740 0.0045630 0.0090810 0.0160650 0.0237130 0.0357430 0.0000000 0.0000000 78.0737000 0.1326030 -0.0512130 0.0104840 0.0217340 0.0405400 0.0440050 0.0609110 0.0000000 0.0000000 42.1478000 0.2304730 -0.0925330 0.0185790 0.0366690 0.0640660 0.1004120 0.1565060 0.0000000 0.0000000 23.2599000 0.3051620 -0.1290760 0.0269710 0.0574590 0.1113860 0.1054620 0.1436090 0.0000000 0.0000000 13.0121000 0.2713690 -0.1101780 0.0214740 0.0404440 0.0739190 0.2291670 0.5343820 0.0000000 0.0000000 7.2639900 0.1296230 0.0409760 -0.0095980 -0.0122870 -0.0105620 -0.2527370 -1.4083180 0.0000000 0.0000000 3.9735700 0.0240140 0.2728100 -0.0691480 -0.1720000 -0.4813110 -0.8566420 -0.9573860 0.0000000 0.0000000 2.1215600 -0.0003590 0.4016420 -0.0955710 -0.1964310 -0.3964750 -0.2477960 3.1038920 0.0000000 0.0000000 1.1051500 -0.0014620 0.3161390 -0.0989250 -0.1609770 0.2149210 2.1207050 -1.3693890 0.0000000 0.0000000 0.5499500 -0.0006140 0.1168000 0.0364500 0.2715720 1.0646580 -1.0861120 -1.1437640 0.0000000 0.0000000 0.2107400 -0.0000300 0.0100110 0.3447120 0.6358310 -0.2559500 -0.8818430 1.7910530 0.0000000 0.0000000 0.0847310 -0.0000010 -0.0004900 0.5277500 0.2721880 -0.6598570 1.0128000 -1.0027610 0.0000000 0.0000000 0.0339020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0135600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 568.8665000 0.0001770 -0.0001870 -0.0002700 -0.0003750 -0.0005660 0.0000000 0.0000000 171.2501000 0.0016650 -0.0017630 -0.0025840 -0.0038030 -0.0042150 0.0000000 0.0000000 66.4919500 0.0091530 -0.0097180 -0.0142000 -0.0201480 -0.0290040 0.0000000 0.0000000 29.2054100 0.0334810 -0.0357770 -0.0531960 -0.0793150 -0.0931450 0.0000000 0.0000000 13.6784800 0.0909020 -0.0994580 -0.1524600 -0.2408380 -0.4227470 0.0000000 0.0000000 6.6978800 0.1833980 -0.2028120 -0.3182580 -0.5200670 -0.4171620 0.0000000 0.0000000 3.3258500 0.2663610 -0.2604240 -0.2569500 0.2694850 1.4691090 0.0000000 0.0000000 1.6314800 0.2945410 -0.1462650 0.2828580 0.9484220 -0.5187500 0.0000000 0.0000000 0.7790140 0.2588860 0.1412140 0.6045360 -0.4613840 -1.1373440 0.0000000 0.0000000 0.3575460 0.1730030 0.4004590 0.0384770 -0.7282930 1.3353250 0.0000000 0.0000000 0.1551630 0.0702410 0.4007580 -0.5667860 0.4956350 -0.2368740 0.0000000 0.0000000 0.0614020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0243000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 9.8029000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4936000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.2451000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4437000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1538800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 7.9356000 1.0000000 0.0000000 0.0000000 0.0000000 2.7648000 0.0000000 1.0000000 0.0000000 0.0000000 0.9633000 0.0000000 0.0000000 1.0000000 0.0000000 0.3682800 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 5.8076000 1.0000000 0.0000000 0.0000000 1.8526000 0.0000000 1.0000000 0.0000000 0.7879800 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 4.3549000 1.0000000 0.0000000 2.1037100 0.0000000 1.0000000 $ COPPER (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ COPPER (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ COPPER (1s,1p,1d,1f,1g,1h,1i) a 29 $ S-TYPE FUNCTIONS 29 10 0 1.93188E+08 8.189248E-08 -4.611013E-08 1.01842E-08 -2.054681E-09 3.816605E-09 -7.75724E-09 9.028583E-09 1.07597E-08 0.0000000 0.0000000 3.39452E+07 5.579701E-07 -3.141616E-07 6.939965E-08 -1.400309E-08 2.582606E-08 -5.227556E-08 6.205817E-08 7.162208E-08 0.0000000 0.0000000 7.51046E+06 3.254124E-06 -1.832284E-06 4.046744E-07 -8.164118E-08 1.519524E-07 -3.091952E-07 3.578757E-07 4.30389E-07 0.0000000 0.0000000 2.00199E+06 1.494164E-05 -8.412987E-06 1.858592E-06 -3.75028E-07 6.903629E-07 -1.39586E-06 1.665776E-06 1.905813E-06 0.0000000 0.0000000 619378.0000000 5.78762E-05 -3.259135E-05 7.198169E-06 -1.452141E-06 2.709545E-06 -5.521331E-06 6.346135E-06 7.718964E-06 0.0000000 0.0000000 215606.0000000 0.0001959305 -0.0001103469 2.43847E-05 -4.920629E-06 9.02917E-06 -1.822235E-05 2.1939E-05 2.473676E-05 0.0000000 0.0000000 82327.1000000 0.0005988528 -0.000337451 7.456294E-05 -1.504137E-05 2.817161E-05 -5.752983E-05 6.543424E-05 8.09436E-05 0.0000000 0.0000000 33788.4000000 0.0016910 -0.0009538171 0.0002110638 -4.259474E-05 7.782505E-05 -0.0001566716 0.0001908891 0.0002110522 0.0000000 0.0000000 14670.0000000 0.004482558 -0.002534704 0.0005615915 -0.0001132857 0.0002131374 -0.0004363848 0.0004902082 0.0006186246 0.0000000 0.0000000 6657.4400000 0.01124215 -0.006388537 0.001422427 -0.0002871116 0.0005221431 -0.001048344 0.001294337 0.00140125 0.0000000 0.0000000 3130.2600000 0.02664563 -0.01530315 0.003432886 -0.0006925917 0.001309502 -0.002689174 0.002982099 0.003844742 0.0000000 0.0000000 1515.6100000 0.05887107 -0.03452258 0.007881403 -0.001591691 0.002879448 -0.005765512 0.007234214 0.00764981 0.0000000 0.0000000 752.5880000 0.1175196 -0.07182859 0.01689595 -0.003411485 0.006499505 -0.01341487 0.01461464 0.01947297 0.0000000 0.0000000 382.2490000 0.1999504 -0.1324045 0.03299686 -0.006677064 0.01195541 -0.02383053 0.03095278 0.03126618 0.0000000 0.0000000 198.2370000 0.2605024 -0.2017660 0.0552177 -0.01118545 0.0218018 -0.04568414 0.04734078 0.06932423 0.0000000 0.0000000 104.8100000 0.2154194 -0.2178903 0.06840131 -0.01394792 0.02363852 -0.04575431 0.07000877 0.05504615 0.0000000 0.0000000 56.3885000 0.09248247 -0.09441542 0.03122147 -0.006364561 0.01706798 -0.04125506 0.01629399 0.08460341 0.0000000 0.0000000 30.7830000 0.05710446 0.1874571 -0.09635215 0.01991809 -0.04783859 0.1103493 -0.0583935 -0.1993583 0.0000000 0.0000000 16.9770000 0.1024003 0.4663918 -0.3138457 0.06774441 -0.1097524 0.2148842 -0.4104935 -0.3185230 0.0000000 0.0000000 9.3972500 0.08323474 0.3836915 -0.3649343 0.08134341 -0.2027580 0.5522145 -0.7896262 -2.0181030 0.0000000 0.0000000 5.1723800 0.02348642 0.1079329 -0.008879992 -0.0008995035 0.07260363 -0.3395265 0.9308371 4.6893680 0.0000000 0.0000000 2.7953500 0.001775061 0.007742901 0.4608336 -0.1219713 0.2307255 -0.9771007 2.5330430 -0.5933257 0.0000000 0.0000000 1.4589000 -4.661882E-05 -0.001244704 0.5618870 -0.1883443 0.5765951 -0.8808593 -3.1586610 -5.9757640 0.0000000 0.0000000 0.7287110 -8.666474E-05 -0.0007418943 0.2229206 -0.1623329 -0.1570176 2.1966870 -0.4007620 6.3988290 0.0000000 0.0000000 0.2376420 -1.068949E-06 -4.73181E-05 0.01340137 0.09426046 -1.0919780 0.4386372 3.8540990 -3.6822160 0.0000000 0.0000000 0.1278210 1.298399E-07 2.312508E-05 -0.003370102 0.3962220 -0.2691323 -1.8178740 -2.8874570 0.2025323 0.0000000 0.0000000 0.0618150 -5.102737E-07 -1.379905E-05 0.00306508 0.4850819 0.3516467 0.003019659 -0.9069599 2.7822760 0.0000000 0.0000000 0.0293030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0138900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 110294.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 0.0000000 26939.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000060 0.0000080 0.0000110 0.0000000 0.0000000 8550.7100000 0.0001360 -0.0000490 0.0000100 0.0000190 0.0000390 0.0000410 0.0000600 0.0000000 0.0000000 3246.1900000 0.0006300 -0.0002280 0.0000440 0.0000840 0.0001650 0.0002330 0.0003200 0.0000000 0.0000000 1388.4600000 0.0024180 -0.0008780 0.0001720 0.0003430 0.0007040 0.0007420 0.0010770 0.0000000 0.0000000 642.4740000 0.0080870 -0.0029530 0.0005700 0.0010900 0.0021380 0.0030220 0.0041610 0.0000000 0.0000000 313.5700000 0.0239050 -0.0088260 0.0017360 0.0034460 0.0070800 0.0075130 0.0109750 0.0000000 0.0000000 159.1610000 0.0619710 -0.0233640 0.0045200 0.0086380 0.0169610 0.0241350 0.0335730 0.0000000 0.0000000 83.4414000 0.1350660 -0.0525890 0.0104050 0.0207180 0.0427860 0.0443790 0.0662350 0.0000000 0.0000000 45.0196000 0.2334730 -0.0946250 0.0183320 0.0347140 0.0672780 0.1022350 0.1425030 0.0000000 0.0000000 24.8894000 0.3054990 -0.1304500 0.0263810 0.0541220 0.1165020 0.1040660 0.1738220 0.0000000 0.0000000 13.9731000 0.2676760 -0.1081600 0.0201860 0.0363680 0.0755100 0.2338940 0.4655980 0.0000000 0.0000000 7.8257100 0.1264990 0.0466870 -0.0102500 -0.0125560 -0.0166890 -0.2861980 -1.3584250 0.0000000 0.0000000 4.2863200 0.0230210 0.2780770 -0.0680540 -0.1622150 -0.5141990 -0.8434390 -0.8867940 0.0000000 0.0000000 2.2903400 -0.0006410 0.4021830 -0.0914970 -0.1771880 -0.3794090 -0.1843620 2.9226280 0.0000000 0.0000000 1.1934200 -0.0016270 0.3112960 -0.0949500 -0.1563550 0.2313430 2.0703390 -1.1758410 0.0000000 0.0000000 0.5937650 -0.0006570 0.1125510 0.0364060 0.2360190 1.0614750 -1.1076600 -1.2549040 0.0000000 0.0000000 0.2239870 -0.0000330 0.0093970 0.3398340 0.6412110 -0.2667340 -0.8528460 1.8420450 0.0000000 0.0000000 0.0890260 -0.0000010 -0.0005000 0.5281230 0.2955020 -0.6195930 1.0166690 -1.0455610 0.0000000 0.0000000 0.0352130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0139300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 732.8930000 0.0001250 -0.0001550 0.0001840 -0.0002570 -0.0003830 0.0000000 0.0000000 220.7530000 0.0011980 -0.0014880 0.0018070 -0.0027730 -0.0032850 0.0000000 0.0000000 85.6268000 0.0068360 -0.0085270 0.0102770 -0.0147450 -0.0211250 0.0000000 0.0000000 37.7178000 0.0262600 -0.0329550 0.0404270 -0.0622900 -0.0767360 0.0000000 0.0000000 17.7647000 0.0742730 -0.0955650 0.1197510 -0.1862120 -0.3193880 0.0000000 0.0000000 8.7641500 0.1588570 -0.2099910 0.2799060 -0.4970340 -0.6162490 0.0000000 0.0000000 4.4178660 0.2458580 -0.2920560 0.2845770 0.0051970 1.2229320 0.0000000 0.0000000 2.2180390 0.2865090 -0.1738440 -0.2072750 0.9952550 0.2286340 0.0000000 0.0000000 1.0935310 0.2665050 0.1426460 -0.5788020 -0.0964500 -1.6101430 0.0000000 0.0000000 0.5230910 0.1965650 0.3835540 -0.1622250 -0.9197540 1.0269660 0.0000000 0.0000000 0.2384750 0.1005970 0.3616940 0.5200430 0.2428820 0.3819150 0.0000000 0.0000000 0.1000260 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0419500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 10.9131000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.9063000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.3982000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5005000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1733900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 8.8476000 1.0000000 0.0000000 0.0000000 0.0000000 3.1256000 0.0000000 1.0000000 0.0000000 0.0000000 1.1042000 0.0000000 0.0000000 1.0000000 0.0000000 0.4263700 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 6.5490000 1.0000000 0.0000000 0.0000000 2.1024000 0.0000000 1.0000000 0.0000000 0.9050900 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 4.9428000 1.0000000 0.0000000 2.4474100 0.0000000 1.0000000 $ ZINC (29s,21p,13d,5f,4g,3h,2i) -> [10s,9p,7d,5f,4g,3h,2i] $ ZINC (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ ZINC (1s,1p,1d,1f,1g,1h,1i) a 30 $ S-TYPE FUNCTIONS 29 10 0 1.87413E+08 1.009014E-07 -3.115741E-08 1.176468E-08 -2.356493E-09 6.708866E-09 -9.317884E-09 1.206066E-08 1.288013E-08 0.0000000 0.0000000 3.35127E+07 6.704747E-07 -2.070312E-07 7.81863E-08 -1.565939E-08 4.41662E-08 -6.155607E-08 8.110169E-08 7.963494E-08 0.0000000 0.0000000 7.50475E+06 3.863166E-06 -1.192935E-06 4.504171E-07 -9.022205E-08 2.575365E-07 -3.573416E-07 4.60205E-07 5.028311E-07 0.0000000 0.0000000 2.01787E+06 1.756108E-05 -5.422776E-06 2.048043E-06 -4.101783E-07 1.154012E-06 -1.609881E-06 2.130959E-06 2.04487E-06 0.0000000 0.0000000 628578.0000000 6.747146E-05 -2.083826E-05 7.867565E-06 -1.575992E-06 4.513571E-06 -6.255093E-06 8.004527E-06 8.997462E-06 0.0000000 0.0000000 220163.0000000 0.0002265652 -6.998988E-05 2.643679E-05 -5.294514E-06 1.483194E-05 -2.072444E-05 2.765382E-05 2.548089E-05 0.0000000 0.0000000 84595.2000000 0.0006864596 -0.0002122319 8.013127E-05 -1.605261E-05 4.621034E-05 -6.392044E-05 8.09931E-05 9.502563E-05 0.0000000 0.0000000 34955.5000000 0.001919556 -0.0005944122 0.0002246143 -4.498259E-05 0.0001252604 -0.0001754269 0.000236727 0.000205759 0.0000000 0.0000000 15290.3000000 0.005035036 -0.001565121 0.0005912514 -0.0001184624 0.0003431994 -0.0004736661 0.0005928609 0.000732222 0.0000000 0.0000000 6994.9300000 0.01249183 -0.003912825 0.00148082 -0.0002965895 0.000820361 -0.001152085 0.001574959 0.001279062 0.0000000 0.0000000 3316.5900000 0.02931174 -0.009329174 0.003533956 -0.0007083659 0.002066898 -0.002846504 0.003517111 0.004583798 0.0000000 0.0000000 1619.2400000 0.06427367 -0.02109918 0.00803224 -0.001609791 0.004419789 -0.006230027 0.008651605 0.006488435 0.0000000 0.0000000 810.3430000 0.1280292 -0.04460857 0.01708455 -0.003429679 0.01011367 -0.01389848 0.01689628 0.02369604 0.0000000 0.0000000 414.3930000 0.2196143 -0.08543854 0.03323558 -0.00667783 0.01809426 -0.02572496 0.03686833 0.02360841 0.0000000 0.0000000 216.0580000 0.2943285 -0.1398518 0.05573178 -0.01124816 0.03416662 -0.04674972 0.05445003 0.09186954 0.0000000 0.0000000 114.6350000 0.2592639 -0.1674907 0.07004526 -0.01419067 0.03593265 -0.05304136 0.08690671 0.01584593 0.0000000 0.0000000 61.7623000 0.1154133 -0.07864897 0.03460894 -0.007119783 0.03074112 -0.03846676 0.01740443 0.1832209 0.0000000 0.0000000 33.6924000 0.01748179 0.1871467 -0.09417457 0.01964233 -0.07752629 0.09700309 -0.05212573 -0.3620858 0.0000000 0.0000000 18.5315000 0.00123447 0.4773740 -0.3185785 0.06866033 -0.1679194 0.2750132 -0.5511726 -0.2562035 0.0000000 0.0000000 10.2144000 1.030887E-05 0.3974608 -0.3740136 0.08451691 -0.3562499 0.6149135 -1.1543500 -2.6784160 0.0000000 0.0000000 5.5942800 5.407386E-05 0.1119124 -0.007223424 -0.002558593 0.1776982 -0.4648242 2.1468370 8.3186980 0.0000000 0.0000000 3.0096800 -9.020925E-05 0.01021018 0.4699051 -0.1246873 0.4749129 -1.4688170 2.4632420 -7.7549970 0.0000000 0.0000000 1.5668400 1.229205E-05 0.001535466 0.5650018 -0.1981732 0.8521909 -0.06123386 -6.0927930 0.5798922 0.0000000 0.0000000 0.7814370 -1.291299E-05 0.0003513273 0.2128446 -0.1626983 -0.7724873 2.5333260 3.2604830 4.4806790 0.0000000 0.0000000 0.2581180 5.053007E-06 8.700326E-06 0.01020773 0.1212677 -1.4319140 -1.4838310 2.0784120 -7.9856680 0.0000000 0.0000000 0.1385560 -4.083295E-06 8.085928E-06 -0.003216647 0.4147624 0.4991946 -0.9440243 -4.0424470 7.9331330 0.0000000 0.0000000 0.0661710 1.77407E-06 -4.465779E-06 0.0009813901 0.4840872 0.5499585 0.9934343 1.7426680 -2.6833390 0.0000000 0.0000000 0.0309860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0145100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 21 9 0 110349.0000000 0.0000030 -0.0000010 0.0000000 0.0000000 -0.0000010 0.0000010 0.0000010 0.0000000 0.0000000 26971.3000000 0.0000250 -0.0000090 0.0000020 0.0000030 -0.0000070 0.0000090 0.0000110 0.0000000 0.0000000 8560.0700000 0.0001540 -0.0000570 0.0000110 0.0000190 -0.0000440 0.0000470 0.0000750 0.0000000 0.0000000 3248.8000000 0.0007110 -0.0002660 0.0000490 0.0000840 -0.0001870 0.0002580 0.0003070 0.0000000 0.0000000 1389.4100000 0.0027260 -0.0010230 0.0001900 0.0003350 -0.0007860 0.0008400 0.0013430 0.0000000 0.0000000 643.0430000 0.0090780 -0.0034260 0.0006280 0.0010780 -0.0024190 0.0033290 0.0039790 0.0000000 0.0000000 314.0050000 0.0266470 -0.0101780 0.0018980 0.0033420 -0.0078320 0.0084050 0.0135080 0.0000000 0.0000000 159.4890000 0.0683490 -0.0266840 0.0049050 0.0084110 -0.0188920 0.0262100 0.0315180 0.0000000 0.0000000 83.6662000 0.1462290 -0.0590440 0.0110910 0.0195690 -0.0460950 0.0483260 0.0812240 0.0000000 0.0000000 45.1574000 0.2463660 -0.1036450 0.0191100 0.0325670 -0.0721870 0.1064260 0.1177440 0.0000000 0.0000000 24.9630000 0.3093570 -0.1371860 0.0264040 0.0477820 -0.1187060 0.1112430 0.2545370 0.0000000 0.0000000 14.0043000 0.2518340 -0.0980300 0.0170480 0.0279570 -0.0688450 0.2196340 0.2804660 0.0000000 0.0000000 7.8326700 0.1075770 0.0782840 -0.0167770 -0.0245300 0.0612550 -0.3785060 -1.3817560 0.0000000 0.0000000 4.2841000 0.0186230 0.3068960 -0.0722810 -0.1464900 0.5482940 -0.8342830 -0.5845020 0.0000000 0.0000000 2.2890100 0.0018400 0.4020910 -0.0888340 -0.1492570 0.2972820 0.0346510 2.8319550 0.0000000 0.0000000 1.1943600 0.0005260 0.2839960 -0.0855010 -0.1363180 -0.2716010 1.9667590 -1.4030820 0.0000000 0.0000000 0.5942580 0.0001340 0.0869280 0.0514770 0.1989520 -1.0379400 -1.2248450 -1.0866400 0.0000000 0.0000000 0.2269140 0.0000180 0.0058540 0.3482630 0.6520570 0.2883290 -0.7377320 1.8537790 0.0000000 0.0000000 0.0901790 -0.0000030 -0.0000370 0.5207130 0.3101190 0.5829240 0.9916440 -1.1119850 0.0000000 0.0000000 0.0357180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0141500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 7 0 854.1223000 0.0001100 0.0001540 0.0001680 0.0002020 -0.0003210 0.0000000 0.0000000 257.9496000 0.0010600 0.0014840 0.0016860 0.0022920 -0.0028130 0.0000000 0.0000000 100.2319000 0.0061270 0.0086150 0.0095520 0.0119480 -0.0180280 0.0000000 0.0000000 44.1762100 0.0242270 0.0343280 0.0391690 0.0534890 -0.0679850 0.0000000 0.0000000 20.7847600 0.0705680 0.1026560 0.1185400 0.1599570 -0.2814680 0.0000000 0.0000000 10.2275600 0.1554220 0.2346230 0.3060170 0.4633290 -0.6396470 0.0000000 0.0000000 5.1512410 0.2464650 0.3308580 0.2800330 0.0018920 1.0829690 0.0000000 0.0000000 2.5908470 0.2908540 0.1664140 -0.3570440 -0.9592480 0.4414690 0.0000000 0.0000000 1.2858010 0.2696230 -0.2191500 -0.5566930 0.1085530 -1.6892300 0.0000000 0.0000000 0.6253440 0.1932020 -0.4171790 -0.0034070 0.9818850 0.9011120 0.0000000 0.0000000 0.2939430 0.0928240 -0.2879880 0.5550480 -0.3019870 0.6121440 0.0000000 0.0000000 0.1289970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0566100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 5 5 0 12.1669000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.3915000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.5850000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5721000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2010100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 4 4 0 9.6299000 1.0000000 0.0000000 0.0000000 0.0000000 3.3924000 0.0000000 1.0000000 0.0000000 0.0000000 1.1951000 0.0000000 0.0000000 1.0000000 0.0000000 0.4613900 0.0000000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 3 3 0 7.4738000 1.0000000 0.0000000 0.0000000 2.4250000 0.0000000 1.0000000 0.0000000 1.0655400 0.0000000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 2 2 0 5.5487000 1.0000000 0.0000000 2.7941400 0.0000000 1.0000000 $ GALLIUM (27s,18p,14d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ GALLIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ GALLIUM (1s,1p,1d,1f,1g,1h) a 31 $ S-TYPE FUNCTIONS 27 9 0 108615220.0000000 0.00000024 -0.00000007 0.00000003 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16264540.0000000 0.00000186 -0.00000058 0.00000022 -0.000000051 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3700111.6000000 0.00000980 -0.00000303 0.00000116 -0.000000270 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1047169.1000000 0.00004152 -0.00001287 0.00000491 -0.000001142 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 341067.5700000 0.00015205 -0.00004714 0.00001798 -0.000004183 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 122771.5400000 0.00050077 -0.0001553 0.0000592 -0.000013781 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 47659.5780000 0.0015187 -0.0004718 0.0001801 -0.000041882 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19633.3540000 0.0043025 -0.0013405 0.0005114 -0.000119023 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8488.7347000 0.0114523 -0.0035955 0.0013740 -0.0003196 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3823.1381000 0.0285640 -0.0091016 0.0034818 -0.0008107 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1784.4755000 0.0657485 -0.0216360 0.0083169 -0.0019360 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 860.0530500 0.1352895 -0.0473365 0.0183180 -0.0042722 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 426.6986700 0.2345514 -0.0924997 0.0363903 -0.0084945 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 217.2616100 0.3078351 -0.1504351 0.0608083 -0.0142709 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 112.9698700 0.2529947 -0.1721227 0.0732939 -0.0172681 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 59.4494410 0.0960104 -0.0440179 0.0197416 -0.0047782 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.7822560 0.0097885 0.2973828 -0.1612970 0.0394927 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.4232120 0.0005912 0.5279748 -0.4021948 0.1027200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.7578890 -0.0000554 0.3008905 -0.2927248 0.0773529 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.4096290 0.0000138 0.0458819 0.2706942 -0.0849565 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2494490 -0.0000642 0.0012828 0.6359759 -0.2219834 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1261150 0.0000169 0.0012588 0.3702489 -0.2532089 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5154860 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2425780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1070860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0469880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0173010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 8 0 32152.1900000 0.0000283 -0.0000107 0.0000017 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7609.3842000 0.0002529 -0.0000958 0.0000158 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2471.4744000 0.0014686 -0.0005582 0.0000908 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 946.0636300 0.0065627 -0.0025040 0.0004120 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 401.9471100 0.0238023 -0.0091996 0.0014984 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 183.6468800 0.0708945 -0.0279973 0.0046252 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 88.5332640 0.1676384 -0.0688746 0.0112713 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 44.2703550 0.2959754 -0.1273843 0.0213212 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.7230830 0.3488610 -0.1585889 0.0259523 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.8231410 0.2175496 -0.0424968 0.0066320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.0421350 0.0520511 0.2441440 -0.0501704 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.0317540 0.0034378 0.4459111 -0.0842977 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4933660 0.0009833 0.3529522 -0.0903023 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7097270 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2485930 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0943950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0358870 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0110500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 14 6 0 1040.5046000 0.0000892 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 314.5971400 0.0008625 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 122.7876000 0.0050094 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 54.7603690 0.0199649 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.2989440 0.0583214 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.2634450 0.1316868 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.8850650 0.2218676 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5795250 0.2825059 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8315640 0.2831989 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9129090 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4353400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1885180 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0758000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0260000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.1340000 1.0000000 0.0000000 0.0000000 0.0000000 0.2826000 0.0000000 1.0000000 0.0000000 0.0000000 0.5960000 0.0000000 0.0000000 1.0000000 0.0000000 0.0511000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.2750000 1.0000000 0.0000000 0.0000000 0.6146000 0.0000000 1.0000000 0.0000000 0.1140000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.4986000 1.0000000 0.0000000 0.2540000 0.0000000 1.0000000 $ GERMANIUM (27s,18p,14d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ GERMANIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ GERMANIUM (1s,1p,1d,1f,1g,1h) a 32 $ S-TYPE FUNCTIONS 27 9 0 122001190.0000000 0.00000022 -0.00000007 0.00000003 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18257470.0000000 0.00000175 -0.00000054 0.00000021 -0.000000054 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4150821.5000000 0.00000920 -0.00000286 0.00000110 -0.000000283 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1174101.8000000 0.00003899 -0.00001213 0.00000467 -0.000001120 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 382309.1500000 0.0001428 -0.00004443 0.00001713 -0.000004391 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 137607.9600000 0.0004703 -0.0001464 0.0000564 -0.000014461 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 53419.2420000 0.0014267 -0.0004447 0.0001715 -0.000043965 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22005.7560000 0.0040434 -0.0012637 0.0004872 -0.0001249 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9513.8479000 0.0107732 -0.0033920 0.0013097 -0.0003358 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4284.1756000 0.0269273 -0.0085979 0.0033232 -0.0008525 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1999.1664000 0.0622374 -0.0204964 0.0079591 -0.0020424 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 963.2471600 0.1290382 -0.0450571 0.0176097 -0.0045245 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 477.8050000 0.2267312 -0.0887922 0.0352576 -0.0090744 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 243.3158900 0.3048903 -0.1466299 0.0597687 -0.0154483 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 126.6399900 0.2617662 -0.1743140 0.0747406 -0.0194338 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 66.7835790 0.1076348 -0.0611656 0.0277863 -0.0073289 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.4160840 0.0126234 0.2716690 -0.1472878 0.0396485 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.3728140 0.0003918 0.5280226 -0.3974202 0.1121796 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.8054610 0.0000812 0.3240138 -0.3205666 0.0935686 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9694030 -0.0000489 0.0544177 0.2331968 -0.0806459 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5486230 -0.00003170 0.0014463 0.6424890 -0.2501109 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2845940 -0.00000109 0.0014248 0.3966684 -0.2978099 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5833530 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2934390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1326720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0592390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0242740 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 8 0 32314.9700000 0.0000316 -0.0000122 0.0000024 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7648.2002000 0.0002820 -0.0001084 0.0000214 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2484.2114000 0.0016353 -0.0006311 0.0001243 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 951.0030500 0.0072864 -0.0028243 0.0005589 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 404.0483300 0.0262931 -0.0103317 0.0020383 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 184.6035400 0.0775943 -0.0312102 0.0062016 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 88.9641280 0.1803653 -0.0755954 0.0150106 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 44.4477420 0.3095354 -0.1362944 0.0274127 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.7990750 0.3454752 -0.1590150 0.0317796 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.8359280 0.1963290 -0.0149805 0.0009228 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.0112940 0.0409068 0.2868225 -0.0698342 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9957840 0.0024197 0.4626656 -0.1119600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4695700 0.0008003 0.3168505 -0.0993565 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6906810 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2861600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1177420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0473850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0175930 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 14 6 0 1226.7982000 0.0000763 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 371.2322300 0.0007425 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 144.8909900 0.0043756 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64.6041300 0.0179257 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.0397370 0.0539253 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.6438700 0.1257191 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.1258220 0.2191566 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2397620 0.2860662 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1863860 0.2896504 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1038710 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5338110 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2313550 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0953000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0364000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.1630000 1.0000000 0.0000000 0.0000000 0.0000000 0.3297000 0.0000000 1.0000000 0.0000000 0.0000000 0.6709000 0.0000000 0.0000000 1.0000000 0.0000000 0.0705000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.3160000 1.0000000 0.0000000 0.0000000 0.7034000 0.0000000 1.0000000 0.0000000 0.1460000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.5815000 1.0000000 0.0000000 0.3200000 0.0000000 1.0000000 $ ARSENIC (27s,18p,14d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ ARSENIC (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ ARSENIC (1s,1p,1d,1f,1g,1h) a 33 $ S-TYPE FUNCTIONS 27 9 0 137507530.0000000 0.00000021 -0.00000007 0.00000003 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20515052.0000000 0.00000163 -0.00000051 0.00000020 -0.000000055 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4648716.4000000 0.00000865 -0.00000270 0.00000105 -0.000000289 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1311264.6000000 0.00003676 -0.00001147 0.00000447 -0.000001230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 426185.8600000 0.00013488 -0.00004210 0.00001640 -0.000004517 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 153237.0600000 0.00044460 -0.0001388 0.00005404 -0.000014884 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 59459.4040000 0.0013488 -0.0004218 0.0001643 -0.000045265 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24492.8120000 0.0038231 -0.0011984 0.0004669 -0.000128582 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10590.2530000 0.0101908 -0.0032174 0.0012552 -0.000345801 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4769.7841000 0.0255027 -0.0081598 0.0031869 -0.000878031 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2226.3698000 0.0591104 -0.0194834 0.0076432 -0.0021073 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1073.0862000 0.1232888 -0.0429787 0.0169669 -0.0046817 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 532.5005900 0.2191743 -0.0852987 0.0341909 -0.0094558 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 271.2975500 0.3013612 -0.1428402 0.0587287 -0.0162990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 141.3119500 0.2694892 -0.1757282 0.0758856 -0.0212138 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 74.5844330 0.1191270 -0.0764127 0.0350614 -0.0098944 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.2983380 0.0156980 0.2466575 -0.1338623 0.0386379 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.4691300 0.0002047 0.5253824 -0.3913634 0.1188893 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.9395780 0.0002236 0.3459724 -0.3462820 0.1088990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.5903670 -0.0001168 0.0639533 0.1941327 -0.0722079 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.8828590 0.00000419 0.0018299 0.6451986 -0.2718000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4660860 -0.00002167 0.0015645 0.4234813 -0.3371662 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6748390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3463990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1592890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0721090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0294180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 8 0 34166.1610000 0.0000322 -0.0000126 0.0000028 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8086.5608000 0.0002868 -0.0001119 0.0000249 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2626.5114000 0.0016633 -0.0006516 0.0001451 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1005.3950000 0.0074125 -0.0029173 0.0006504 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 427.1273500 0.0267512 -0.0106738 0.0023818 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 195.1511300 0.0788944 -0.0322455 0.0072207 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 94.0543080 0.1829916 -0.0779731 0.0175318 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46.9998800 0.3124941 -0.1401038 0.0317414 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.1174570 0.3445322 -0.1607132 0.0365449 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.5199820 0.1916436 -0.0076703 -0.0016024 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.3573250 0.0387136 0.3007983 -0.0824644 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.1680520 0.0022418 0.4715878 -0.1344372 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5534810 0.0007209 0.3032064 -0.1051686 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7103250 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3209550 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1393570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0584100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0220430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 14 6 0 1424.4506000 0.0000666 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 431.0667600 0.0006537 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 168.1286400 0.0039041 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 74.8667240 0.0163919 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.9458550 0.0506232 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.0984740 0.1211021 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.4057800 0.2168169 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9239040 0.2887452 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.5564930 0.2947769 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3042330 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6371180 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2757950 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1153000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0488000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.1960000 1.0000000 0.0000000 0.0000000 0.0000000 0.3859000 0.0000000 1.0000000 0.0000000 0.0000000 0.7599000 0.0000000 0.0000000 1.0000000 0.0000000 0.0899000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.3700000 1.0000000 0.0000000 0.0000000 0.8092000 0.0000000 1.0000000 0.0000000 0.1655000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.6773000 1.0000000 0.0000000 0.3668000 0.0000000 1.0000000 $ SELENIUM (27s,18p,14d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ SELENIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ SELENIUM (1s,1p,1d,1f,1g,1h) a 34 $ S-TYPE FUNCTIONS 27 9 0 154432250.0000000 0.00000019 -0.00000006 0.00000002 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23129212.0000000 0.00000151 -0.00000047 0.00000019 -0.000000054 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5261792.9000000 0.00000796 -0.00000249 0.00000098 -0.000000287 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1488816.7000000 0.00003375 -0.00001056 0.00000415 -0.000001214 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 484656.5600000 0.00012372 -0.00003873 0.00001524 -0.000004456 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 174270.6300000 0.00040839 -0.00012786 0.00005031 -0.000014706 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 67529.0900000 0.00124310 -0.0003898 0.00015346 -0.000044871 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27750.8370000 0.0035389 -0.0011123 0.0004378 -0.000127989 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11964.2160000 0.0094822 -0.0030007 0.0011827 -0.000345702 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5370.7148000 0.0238901 -0.0076563 0.0030208 -0.0008834 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2497.3194000 0.0558757 -0.0184221 0.0072992 -0.0021363 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1198.7679000 0.1179104 -0.0410184 0.0163528 -0.0047892 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 592.5802600 0.2127962 -0.0823026 0.0332962 -0.0097758 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 300.9770800 0.2989304 -0.1398840 0.0580139 -0.0170877 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 156.4602400 0.2765651 -0.1770337 0.0770233 -0.0228656 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.4760860 0.1292941 -0.0887761 0.0411065 -0.0123028 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 42.2708870 0.0185875 0.2251537 -0.1225782 0.0375254 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.6302200 0.0000773 0.5207171 -0.3853397 0.1244342 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1223740 0.0003427 0.3645093 -0.3675073 0.1231195 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.2491700 -0.0001753 0.0736169 0.1574340 -0.0624330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.2426780 0.00003570 0.0023540 0.6440872 -0.2894834 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6663620 -0.00004065 0.0016947 0.4482209 -0.3744399 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7872640 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4029720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1870960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0847060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0339350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 8 0 36511.3370000 0.0000320 -0.0000127 0.0000031 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8640.5510000 0.0002854 -0.0001130 0.0000273 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2805.6911000 0.0016567 -0.0006582 0.0001593 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1073.4961000 0.0073955 -0.0029528 0.0007136 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 455.7747500 0.0267543 -0.0108289 0.0026260 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 208.0943200 0.0790989 -0.0328124 0.0079667 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 100.2311100 0.1837967 -0.0795070 0.0194440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.0735220 0.3138041 -0.1430274 0.0351328 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.7002620 0.3443650 -0.1627787 0.0404028 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.3467920 0.1898591 -0.0042983 -0.0033969 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.7870510 0.0379193 0.3091829 -0.0920999 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3916540 0.0021781 0.4776013 -0.1535090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6703270 0.0006590 0.2928526 -0.1058705 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7525990 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3468130 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1518550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0638560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0249750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 14 6 0 1635.0663000 0.0000591 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 494.6726600 0.0005840 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 192.8438800 0.0035256 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 85.7821950 0.0151127 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 41.1499660 0.0478446 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.6781700 0.1174345 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.7263860 0.2159074 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.6124540 0.2929216 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9203760 0.3000864 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4981840 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7359990 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3160040 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1331000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0548000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.2100000 1.0000000 0.0000000 0.0000000 0.0000000 0.4211000 0.0000000 1.0000000 0.0000000 0.0000000 0.8442000 0.0000000 0.0000000 1.0000000 0.0000000 0.0992000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.3850000 1.0000000 0.0000000 0.0000000 0.8659000 0.0000000 1.0000000 0.0000000 0.1830000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.7235000 1.0000000 0.0000000 0.4020000 0.0000000 1.0000000 $ BROMINE (27s,18p,14d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ BROMINE (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ BROMINE (1s,1p,1d,1f,1g,1h) a 35 $ S-TYPE FUNCTIONS 27 9 0 165735150.0000000 0.00000019 -0.00000006 0.00000002 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24774379.0000000 0.00000149 -0.00000047 0.00000019 -0.000000057 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5628202.0000000 0.00000788 -0.00000247 0.00000098 -0.000000301 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1591899.7000000 0.00003339 -0.00001048 0.00000416 -0.000001276 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 518263.8000000 0.00012231 -0.00003840 0.00001526 -0.000004678 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 186490.9200000 0.00040321 -0.00012660 0.00005031 -0.000015416 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 72332.4930000 0.00122564 -0.00038545 0.00015325 -0.000046975 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29761.1350000 0.00348235 -0.00109761 0.00043637 -0.000133721 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12851.7120000 0.00930856 -0.00295379 0.00117580 -0.000360485 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5780.9430000 0.0233883 -0.0075146 0.0029946 -0.000917976 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2695.0098000 0.0545530 -0.0180230 0.0072119 -0.0022129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1297.6604000 0.1149479 -0.0400255 0.0161151 -0.0049473 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 643.6349300 0.2079225 -0.0802919 0.0327943 -0.0100951 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 327.9519400 0.2951596 -0.1372166 0.0574309 -0.0177324 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 170.9226200 0.2798766 -0.1769439 0.0776187 -0.0241653 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 90.2501410 0.1369752 -0.0977033 0.0456464 -0.0143180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46.2924670 0.0212154 0.2067633 -0.1131171 0.0362812 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.8486610 -0.0000254 0.5148419 -0.3795596 0.1286552 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.3471370 0.0004570 0.3799206 -0.3851494 0.1356888 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.9482580 -0.0002348 0.0830128 0.1236851 -0.0516764 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.6250750 0.00006858 0.0032157 0.6406138 -0.3030724 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8821530 -0.00006116 0.0017129 0.4707436 -0.4073838 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9108220 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4639570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2169330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0984060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0391060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 8 0 39391.5300000 0.0000312 -0.0000125 0.0000032 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9325.2225000 0.0002780 -0.0001116 0.0000288 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3028.9943000 0.0016138 -0.0006499 0.0001684 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1159.5145000 0.0072049 -0.0029159 0.0007543 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 492.6813100 0.0260873 -0.0107009 0.0027801 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 225.1745100 0.0772971 -0.0324951 0.0084462 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108.5932600 0.1804775 -0.0791123 0.0207376 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 54.3360790 0.3106126 -0.1435252 0.0377542 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27.9366500 0.3454297 -0.1658248 0.0442062 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.5396260 0.1948515 -0.0106591 -0.0021775 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.4213070 0.0403860 0.3050662 -0.0979530 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.7303890 0.0023091 0.4813563 -0.1692656 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8541270 0.0006715 0.2942769 -0.1117490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8453370 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3921520 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1727670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0729080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0290520 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 14 6 0 1850.6354000 0.0000538 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 557.0712500 0.0005402 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 216.4868700 0.0033012 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 96.1388500 0.0143551 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46.1263800 0.0461168 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23.2011640 0.1147873 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.0559260 0.2145369 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.3255450 0.2953131 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3049220 0.3040938 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7042530 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8399400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3569530 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1520000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0781000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.2550000 1.0000000 0.0000000 0.0000000 0.0000000 0.4955000 0.0000000 1.0000000 0.0000000 0.0000000 0.9627000 0.0000000 0.0000000 1.0000000 0.0000000 0.1388000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.4390000 1.0000000 0.0000000 0.0000000 0.9768000 0.0000000 1.0000000 0.0000000 0.2190000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.8193000 1.0000000 0.0000000 0.4910000 0.0000000 1.0000000 $ KRYPTON (27s,18p,14d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ KRYPTON (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ KRYPTON (1s,1p,1d,1f,1g,1h) a 36 $ S-TYPE FUNCTIONS 27 9 0 182822090.0000000 0.00000018 -0.00000057 0.00000002 -0.000000006 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27356156.0000000 0.00000142 -0.00000045 0.00000018 -0.000000057 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6221170.4000000 0.00000746 -0.00000235 0.00000094 -0.000000300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1760277.9000000 0.00003159 -0.00000994 0.00000399 -0.000001270 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 573193.8200000 0.00011575 -0.0000364 0.00001462 -0.000004658 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 206258.4500000 0.0003815 -0.0001201 0.00004819 -0.000015347 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 80026.6690000 0.0011590 -0.0003654 0.0001467 -0.000046736 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 32939.0840000 0.0032934 -0.0010407 0.0004177 -0.000133022 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14222.6330000 0.0088161 -0.0028038 0.0011267 -0.000359062 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6393.0707000 0.0222180 -0.0071509 0.0028769 -0.0009165 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2976.4538000 0.0520881 -0.0172204 0.0069549 -0.0022184 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1430.5254000 0.1106356 -0.0384800 0.0156365 -0.0049883 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 707.9262100 0.2025326 -0.0778628 0.0320801 -0.0102661 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 359.8484700 0.2926350 -0.1347423 0.0568689 -0.0182445 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 187.1496500 0.2851224 -0.1776148 0.0784845 -0.0254110 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 98.6345230 0.1455064 -0.1068413 0.0503398 -0.0163931 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.5478690 0.0239939 0.1896132 -0.1042742 0.0346977 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27.1670040 -0.0000949 0.5091871 -0.3743761 0.1321283 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.6150980 0.0005578 0.3939859 -0.4011131 0.1470925 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.6513520 -0.0002870 0.0919032 0.0968388 -0.0418216 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.9972630 0.0000966 0.0039195 0.6428776 -0.3195240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0858530 -0.0000784 0.0017496 0.4860600 -0.4363286 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0147970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5197880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2451030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1118960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0442770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 8 0 42993.0560000 0.0000297 -0.0000121 0.0000033 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10173.7230000 0.0002651 -0.0001078 0.0000293 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3303.1057000 0.0015416 -0.0006290 0.0001713 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1263.5400000 0.0069065 -0.0028323 0.0007695 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 536.3654600 0.0251397 -0.0104462 0.0028514 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 244.8761700 0.0750124 -0.0319400 0.0087204 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 117.9911700 0.1767433 -0.0784599 0.0216181 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 59.0212480 0.3075135 -0.1439719 0.0398024 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.3560670 0.3470644 -0.1691703 0.0474775 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.8199770 0.2002802 -0.0175966 -0.0004773 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.1045800 0.0430508 0.3002649 -0.1021891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.0979640 0.0024772 0.4847661 -0.1823611 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0560610 0.0006789 0.2967248 -0.1173363 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9521450 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4447740 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1974960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0838230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0331290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 14 6 0 2067.4360000 0.0000496 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 625.6937100 0.0004944 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 243.9467900 0.0030265 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108.4237300 0.0133461 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 52.0052160 0.0437869 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.1154050 0.1114388 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.5467480 0.2130341 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.1058100 0.2979241 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.7215540 0.3079660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9291200 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9558260 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4051970 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1741000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1014000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.3150000 1.0000000 0.0000000 0.0000000 0.0000000 0.5870000 0.0000000 1.0000000 0.0000000 0.0000000 1.0940000 0.0000000 0.0000000 1.0000000 0.0000000 0.1784000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.5010000 1.0000000 0.0000000 0.0000000 1.1040000 0.0000000 1.0000000 0.0000000 0.2550000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.9303000 1.0000000 0.0000000 0.5800000 0.0000000 1.0000000 ergo-3.8/basis/GAMESS-PVTZ0000755000175000017500000002506713427502153012064 00000000000000$Basis = GAMESS PVTZ $Elements supported $H Be B C N O F Ne $ $ REFERENCE $ T. H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971) $ A.D. MCCLEAN AND G.S. CHANDLER, J. CHEM. PHYS. 72, 5639 (1980) $ A.J.H. WATCHERS, J. CHEM. PHYS. 52, 1033 (1970). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $ HONDO-7 $ a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 5 3 0 33.6400000 0.02537400 0.00000000 0.00000000 5.0580000 0.18968400 0.00000000 0.00000000 1.1470000 0.85293300 0.00000000 0.00000000 0.3211000 0.00000000 1.00000000 0.00000000 0.1013000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.0000000 1.00000000 a 4 $ BERYLLIUM (10s,5p) -> [5s,3p] $ BERYLLIUM (1d) $ S-TYPE FUNCTIONS 11 5 0 3630.0000000 0.00083900 0.00000000 0.00000000 0.00000000 0.00000000 532.3000000 0.00673500 0.00000000 0.00000000 0.00000000 0.00000000 117.8000000 0.03572600 0.00000000 0.00000000 0.00000000 0.00000000 32.6600000 0.13863500 0.00000000 0.00000000 0.00000000 0.00000000 10.4800000 0.38539900 0.00000000 0.00000000 0.00000000 0.00000000 3.6680000 0.54768800 0.00000000 0.00000000 0.00000000 0.00000000 3.6680000 0.00000000 0.21340600 0.00000000 0.00000000 0.00000000 1.3540000 0.00000000 0.81469200 0.00000000 0.00000000 0.00000000 0.3890000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1502000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0524100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.2020000 0.05291200 0.00000000 0.00000000 0.6923000 0.26765900 0.00000000 0.00000000 0.2016000 0.79208500 0.00000000 0.00000000 0.1183000 0.00000000 1.00000000 0.00000000 0.0694000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3200000 1.00000000 a 5 $ BORON (10s,6p) -> [5s,3p] $ BORON (1d) $ S-TYPE FUNCTIONS 11 5 0 6250.0000000 0.00079800 0.00000000 0.00000000 0.00000000 0.00000000 916.1000000 0.00641000 0.00000000 0.00000000 0.00000000 0.00000000 202.2000000 0.03429900 0.00000000 0.00000000 0.00000000 0.00000000 55.8300000 0.13548700 0.00000000 0.00000000 0.00000000 0.00000000 17.8600000 0.38853200 0.00000000 0.00000000 0.00000000 0.00000000 6.2530000 0.54775800 0.00000000 0.00000000 0.00000000 0.00000000 6.2530000 0.00000000 0.23264300 0.00000000 0.00000000 0.00000000 2.3120000 0.00000000 0.79721900 0.00000000 0.00000000 0.00000000 0.6824000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2604000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0894000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 15.4600000 0.01682200 0.00000000 0.00000000 3.4830000 0.10087800 0.00000000 0.00000000 1.0660000 0.33689500 0.00000000 0.00000000 0.3928000 0.67231700 0.00000000 0.00000000 0.1503000 0.00000000 1.00000000 0.00000000 0.0572200 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5000000 1.00000000 a 6 $ CARBON (10s,6p) -> [5s,3p] $ CARBON (1d) $ S-TYPE FUNCTIONS 11 5 0 9471.0000000 0.00077600 0.00000000 0.00000000 0.00000000 0.00000000 1398.0000000 0.00621800 0.00000000 0.00000000 0.00000000 0.00000000 307.5000000 0.03357500 0.00000000 0.00000000 0.00000000 0.00000000 84.5400000 0.13427800 0.00000000 0.00000000 0.00000000 0.00000000 26.9100000 0.39366800 0.00000000 0.00000000 0.00000000 0.00000000 9.4090000 0.54416900 0.00000000 0.00000000 0.00000000 0.00000000 9.4090000 0.00000000 0.24807500 0.00000000 0.00000000 0.00000000 3.5000000 0.00000000 0.78284400 0.00000000 0.00000000 0.00000000 1.0680000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4002000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1351000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 25.3700000 0.01629500 0.00000000 0.00000000 5.7760000 0.10209800 0.00000000 0.00000000 1.7870000 0.34022800 0.00000000 0.00000000 0.6577000 0.66826900 0.00000000 0.00000000 0.2480000 0.00000000 1.00000000 0.00000000 0.0910600 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7200000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [5s,3p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 11 5 0 13520.0000000 0.00076000 0.00000000 0.00000000 0.00000000 0.00000000 1999.0000000 0.00607600 0.00000000 0.00000000 0.00000000 0.00000000 440.0000000 0.03284700 0.00000000 0.00000000 0.00000000 0.00000000 120.9000000 0.13239600 0.00000000 0.00000000 0.00000000 0.00000000 38.4700000 0.39326100 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.54633900 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.00000000 0.25203600 0.00000000 0.00000000 0.00000000 4.9930000 0.00000000 0.77938500 0.00000000 0.00000000 0.00000000 1.5690000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1923000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 35.9100000 0.01691600 0.00000000 0.00000000 8.4800000 0.10220000 0.00000000 0.00000000 2.7060000 0.33813400 0.00000000 0.00000000 0.9921000 0.66928100 0.00000000 0.00000000 0.3727000 0.00000000 1.00000000 0.00000000 0.1346000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.9800000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [5s,3p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 11 5 0 18050.0000000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 2660.0000000 0.00606600 0.00000000 0.00000000 0.00000000 0.00000000 585.7000000 0.03278200 0.00000000 0.00000000 0.00000000 0.00000000 160.9000000 0.13260900 0.00000000 0.00000000 0.00000000 0.00000000 51.1600000 0.39683900 0.00000000 0.00000000 0.00000000 0.00000000 17.9000000 0.54257200 0.00000000 0.00000000 0.00000000 0.00000000 17.9000000 0.00000000 0.26249000 0.00000000 0.00000000 0.00000000 6.6390000 0.00000000 0.76982800 0.00000000 0.00000000 0.00000000 2.0770000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.7736000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2558000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.8300000 0.01635800 0.00000000 0.00000000 11.4900000 0.10645300 0.00000000 0.00000000 3.6090000 0.34930200 0.00000000 0.00000000 1.3210000 0.65718300 0.00000000 0.00000000 0.4821000 0.00000000 1.00000000 0.00000000 0.1651000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.2800000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [5s,3p] $ FLUORINE (1d) $ S-TYPE FUNCTIONS 11 5 0 23340.0000000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 3431.0000000 0.00608100 0.00000000 0.00000000 0.00000000 0.00000000 757.7000000 0.03263600 0.00000000 0.00000000 0.00000000 0.00000000 209.2000000 0.13170400 0.00000000 0.00000000 0.00000000 0.00000000 66.7300000 0.39624000 0.00000000 0.00000000 0.00000000 0.00000000 23.3700000 0.54367200 0.00000000 0.00000000 0.00000000 0.00000000 23.3700000 0.00000000 0.26489300 0.00000000 0.00000000 0.00000000 8.6240000 0.00000000 0.76792500 0.00000000 0.00000000 0.00000000 2.6920000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.0090000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3312000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 65.6600000 0.01603700 0.00000000 0.00000000 15.2200000 0.10569700 0.00000000 0.00000000 4.7880000 0.35022700 0.00000000 0.00000000 1.7320000 0.65819500 0.00000000 0.00000000 0.6206000 0.00000000 1.00000000 0.00000000 0.2070000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.6200000 1.00000000 a 10 $ NEON (10s,6p) -> [5s,3p] $ NEON (1d) $ S-TYPE FUNCTIONS 11 5 0 28660.0000000 0.00076700 0.00000000 0.00000000 0.00000000 0.00000000 4263.0000000 0.00606800 0.00000000 0.00000000 0.00000000 0.00000000 946.8000000 0.03247400 0.00000000 0.00000000 0.00000000 0.00000000 261.5000000 0.13146800 0.00000000 0.00000000 0.00000000 0.00000000 83.3400000 0.39772300 0.00000000 0.00000000 0.00000000 0.00000000 29.1700000 0.54249100 0.00000000 0.00000000 0.00000000 0.00000000 29.1700000 0.00000000 0.26906500 0.00000000 0.00000000 0.00000000 10.7600000 0.00000000 0.76412100 0.00000000 0.00000000 0.00000000 3.3430000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.2410000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4063000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 84.8400000 0.01555000 0.00000000 0.00000000 19.7100000 0.10301100 0.00000000 0.00000000 6.2190000 0.34921500 0.00000000 0.00000000 2.2110000 0.66283900 0.00000000 0.00000000 0.7853000 0.00000000 1.00000000 0.00000000 0.2566000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.0000000 1.00000000 ergo-3.8/basis/Turbomole-TZP0000644000175000017500000006767613427502153012740 00000000000000$Basis = Turbomole-TZP $ $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $*********************************************************************** a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 3 $ LITHIUM (10s) -> [6s] $ LITHIUM (1p) $ S-TYPE FUNCTIONS 10 6 0 3341.4028812 0.00068826 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 500.9515931 0.00532964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.0110311 0.02756437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.2654731 0.10988243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.4720585 0.33943049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6978284 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.3712085 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5190846 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0745329 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.17000000 1.00000000 a 4 $ BERYLLIUM (10s) -> [6s] $ BERYLLIUM (2p) $ S-TYPE FUNCTIONS 10 6 0 6526.1477796 0.00043732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 978.3549642 0.00338821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.6586576 0.01756309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.0130283 0.07058048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.4687202 0.22263836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.2692487 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.7393701 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0615791 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1815844 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0588268 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.63169172 -0.02903400 0.00000000 0.71695694 -0.16877854 0.00000000 0.19541933 -0.51403420 0.00000000 0.60515466 0.00000000 1.00000000 a 5 $ BORON (10s,6p) -> [6s,3p] $ BORON (1d) $ S-TYPE FUNCTIONS 10 6 0 5658.4992000 0.00055208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 848.6970300 0.00426514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 193.1365600 0.02185317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.5863170 0.08457068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.6001260 0.24304764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1269618 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2245270 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5565035 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2387623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0857940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.4558020 -0.00502606 0.00000000 0.00000000 5.1030675 -0.03282698 0.00000000 0.00000000 1.4984096 -0.13140941 0.00000000 0.00000000 0.5098907 -0.33125264 0.00000000 0.00000000 0.1819135 0.00000000 1.00000000 0.00000000 0.0648272 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.50000000 1.00000000 a 6 $ CARBON (10s,6p) -> [6s,3p] $ CARBON (1d) $ S-TYPE FUNCTIONS 10 6 0 8506.0384000 0.00053374 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1275.7329000 0.00412502 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 290.3118700 0.02117134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.0562000 0.08241786 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.4796410 0.24012858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.2414585 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3643530 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8717416 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3635235 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1287314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.7094960 0.00533010 0.00000000 0.00000000 7.9590883 0.03586581 0.00000000 0.00000000 2.3786972 0.14200299 0.00000000 0.00000000 0.8154007 0.34203105 0.00000000 0.00000000 0.2895378 0.00000000 1.00000000 0.00000000 0.1008475 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [6s,3p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 10 6 0 11913.4167560 -0.00052297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1786.7213834 -0.00404284 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 406.5901283 -0.02077272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.9252507 -0.08118314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.1058834 -0.23871497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.9716762 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.7302291 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2525184 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5126007 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1793971 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.2187584 0.00555270 0.00000000 0.00000000 11.3489353 0.03805462 0.00000000 0.00000000 3.4285088 0.14941412 0.00000000 0.00000000 1.1799513 0.34898187 0.00000000 0.00000000 0.4172612 0.00000000 1.00000000 0.00000000 0.1429513 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [6s,3p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 10 6 0 15902.6474590 0.00051500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2384.9537829 0.00398198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.7195718 0.02047697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 153.4040787 0.08026237 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.5457161 0.23766840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.3396499 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.3303355 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.6995882 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6895449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2393603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.2705240 0.00607092 0.00000000 0.00000000 14.6233123 0.04194769 0.00000000 0.00000000 4.4489518 0.16156884 0.00000000 0.00000000 1.5281513 0.35682779 0.00000000 0.00000000 0.5299732 0.00000000 1.00000000 0.00000000 0.1750945 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.20000000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [6s,3p] $ FLUORINE (1d) $ S-TYPE FUNCTIONS 10 6 0 20450.4890000 0.00051103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3066.9547000 0.00395188 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 697.9100300 0.02033455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 197.2702000 0.07987648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.7283430 0.23775601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.3218090 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.1557609 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.2114295 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8903857 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3069660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.2180200 0.00637445 0.00000000 0.00000000 18.5872810 0.04436019 0.00000000 0.00000000 5.6844581 0.16880038 0.00000000 0.00000000 1.9512781 0.36162979 0.00000000 0.00000000 0.6702411 0.00000000 1.00000000 0.00000000 0.2168225 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.40000000 1.00000000 a 10 $ NEON (10s,6p) -> [6s,3p] $ NEON (1d) $ S-TYPE FUNCTIONS 10 6 0 25558.3983200 -0.00050573 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3832.9404804 -0.00391125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 872.2107378 -0.02013482 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 246.5375541 -0.07922343 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79.6583949 -0.23675798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.9197996 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.2071317 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.7883187 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1153995 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.7609664 0.00656487 0.00000000 0.00000000 23.1676890 0.04595815 0.00000000 0.00000000 7.1133899 0.17349981 0.00000000 0.00000000 2.4418574 0.36486075 0.00000000 0.00000000 0.8344206 0.00000000 1.00000000 0.00000000 0.2663988 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.88800000 1.00000000 a 11 $ SODIUM (12s,6p) -> [7s,2p] $ SODIUM (1p) $ S-TYPE FUNCTIONS 12 7 0 48876.1981470 0.00030496 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7327.2863708 0.00236328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1667.4194652 0.01226845 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 471.5810120 0.04962518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 152.9366981 0.15949592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 54.3558555 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 20.7652228 0.00000000 0.00000000 0.40072046 0.00000000 0.00000000 0.00000000 0.0000000 8.3599496 0.00000000 0.00000000 0.18337373 0.00000000 0.00000000 0.00000000 0.0000000 2.1480946 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.6881941 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.0604771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0271341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 7 3 0 137.9625476 0.00592646 0.00000000 0.00000000 32.2091054 0.04254399 0.00000000 0.00000000 9.9746379 0.16644535 0.00000000 0.00000000 3.4780930 0.36814915 0.00000000 0.00000000 1.2284372 0.45781035 0.00000000 0.00000000 0.4173194 0.00000000 1.00000000 0.00000000 0.5200000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,6p) -> [7s,2p] $ MAGNESIUM (1p) $ S-TYPE FUNCTIONS 12 7 0 58088.3497780 0.00029218 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8708.1180998 0.00226442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1981.6224182 0.01175604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 560.4398600 0.04756994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 181.7297611 0.15308048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 64.6033357 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 24.7421447 0.00000000 0.00000000 0.39883561 0.00000000 0.00000000 0.00000000 0.0000000 10.0246647 0.00000000 0.00000000 0.18188815 0.00000000 0.00000000 0.00000000 0.0000000 2.6947441 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.9114525 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.1068967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0400916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 7 3 0 179.8337272 0.00538198 0.00000000 0.00000000 42.1130967 0.03932575 0.00000000 0.00000000 13.1173538 0.15749044 0.00000000 0.00000000 4.6229435 0.35940561 0.00000000 0.00000000 1.6685786 0.45516230 0.00000000 0.00000000 0.5854780 0.00000000 0.21970492 0.00000000 0.1891480 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (12s9p) -> [7s5p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 12 7 0 68090.4116770 0.00028413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 10207.5408220 0.00220207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 2322.8045854 0.01143344 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 656.8865384 0.04628459 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 212.9669410 0.14910566 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 75.7247166 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 29.0763200 0.00000000 0.00000000 0.41663518 0.00000000 0.00000000 0.00000000 0.00 11.8596239 0.00000000 0.00000000 0.18978371 0.00000000 0.00000000 0.00000000 0.00 3.3162153181 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 1.1754788791 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 .17520528550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 .06475874648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 $ P-TYPE FUNCTIONS 9 5 0 442.79182587 0.00163911 0.00000000 0.00000000 0.00000000 0.00000000 104.75988837 0.01314352 0.00000000 0.00000000 0.00000000 0.00000000 33.375979447 0.06149771 0.00000000 0.00000000 0.00000000 0.00000000 12.305387957 0.18825909 0.00000000 0.00000000 0.00000000 0.00000000 4.8642475706 0.36062611 0.00000000 0.00000000 0.00000000 0.00000000 1.9604027100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .78436733817 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .19014165079 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .05587437299 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.30000000 1.00000000 a 14 $ SILICON (12s,9p) -> [7s,5p] $ SILICON (1d) $ S-TYPE FUNCTIONS 12 7 0 79079.4340000 0.00026431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 11855.0100000 0.00204851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2697.7051000 0.01063724 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 762.8722700 0.04308248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 247.2845500 0.13898279 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 87.9312400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 33.8232840 0.00000000 0.00000000 0.44071543 0.00000000 0.00000000 0.00000000 0.0000000 13.8681080 0.00000000 0.00000000 0.20091165 0.00000000 0.00000000 0.00000000 0.0000000 3.9920017 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.4659925 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.2527109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0924917 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 483.0235200 0.00191615 0.00000000 0.00000000 0.00000000 0.00000000 114.2508100 0.01530977 0.00000000 0.00000000 0.00000000 0.00000000 36.3877860 0.07109436 0.00000000 0.00000000 0.00000000 0.00000000 13.4117040 0.21243244 0.00000000 0.00000000 0.00000000 0.00000000 5.2884033 0.38976302 0.00000000 0.00000000 0.00000000 0.00000000 2.1374219 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8646846 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2548986 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0793970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.35000000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [7s,5p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 12 7 0 91049.0495250 0.00025380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 13649.2488640 0.00196712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3105.9432074 0.01021606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 878.2598263 0.04139916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 284.6339291 0.13375415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 101.2061001 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 38.9778414 0.00000000 0.00000000 0.45416113 0.00000000 0.00000000 0.00000000 0.0000000 16.0484941 0.00000000 0.00000000 0.20742198 0.00000000 0.00000000 0.00000000 0.0000000 4.7225339 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.7825222 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.3396297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1233386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 528.4438933 -0.00228152 0.00000000 0.00000000 0.00000000 0.00000000 124.9714995 -0.01818364 0.00000000 0.00000000 0.00000000 0.00000000 39.7957092 -0.08394070 0.00000000 0.00000000 0.00000000 0.00000000 14.6575450 -0.24604714 0.00000000 0.00000000 0.00000000 0.00000000 5.7578893 -0.43655668 0.00000000 0.00000000 0.00000000 0.00000000 2.3123201 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8899378 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3046715 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1007815 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 a 16 $ SULFUR (12s,9p) -> [7s,5p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 12 7 0 103953.9500000 0.00024743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 15583.7860000 0.00191777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3546.1293000 0.00996100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1002.6808000 0.04038643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 324.9028800 0.13067523 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 115.5122500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 44.5282100 0.00000000 0.00000000 0.50403551 0.00000000 0.00000000 0.00000000 0.0000000 18.3978920 0.00000000 0.00000000 0.23068051 0.00000000 0.00000000 0.00000000 0.0000000 5.5100683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.1259867 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.4369189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1573085 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 606.6936700 0.00232296 0.00000000 0.00000000 0.00000000 0.00000000 143.5069600 0.01857053 0.00000000 0.00000000 0.00000000 0.00000000 45.7461600 0.08603274 0.00000000 0.00000000 0.00000000 0.00000000 16.8729120 0.25248431 0.00000000 0.00000000 0.00000000 0.00000000 6.6399196 0.44632742 0.00000000 0.00000000 0.00000000 0.00000000 2.6727135 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0000089 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3543894 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1167131 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.55000000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [7s,5p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 12 7 0 117805.7900000 0.00024181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 17660.2650000 0.00187427 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4018.5973000 0.00973629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1136.2231000 0.03949475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 368.1206200 0.12797166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 130.8615400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 50.4790110 0.00000000 0.00000000 0.42874094 0.00000000 0.00000000 0.00000000 0.0000000 20.9168050 0.00000000 0.00000000 0.19668493 0.00000000 0.00000000 0.00000000 0.0000000 6.3531388 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.4948014 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.5433595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1943437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 681.0687900 0.00236589 0.00000000 0.00000000 0.00000000 0.00000000 161.1135900 0.01894072 0.00000000 0.00000000 0.00000000 0.00000000 51.3866370 0.08784513 0.00000000 0.00000000 0.00000000 0.00000000 18.9585120 0.25707435 0.00000000 0.00000000 0.00000000 0.00000000 3.0035158 0.37152361 0.00000000 0.00000000 0.00000000 0.00000000 7.4565293 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0609361 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3945202 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1332328 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.65000000 1.00000000 a 18 $ ARGON (12s,9p) -> [7s,5p] $ ARGON (1d) $ S-TYPE FUNCTIONS 12 7 0 132594.7425500 0.00025484 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 19877.2100510 0.00197533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4523.0525989 0.01026246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1278.8031045 0.04164867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 414.2561894 0.13513377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 147.2419411 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 56.8261554 0.00000000 0.00000000 0.45141633 0.00000000 0.00000000 0.00000000 0.0000000 23.6040860 0.00000000 0.00000000 0.20758832 0.00000000 0.00000000 0.00000000 0.0000000 7.2524952 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.8892980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.6588798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.2343956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 828.3396980 0.00217730 0.00000000 0.00000000 0.00000000 0.00000000 196.0651076 0.01759744 0.00000000 0.00000000 0.00000000 0.00000000 62.6812276 0.08290592 0.00000000 0.00000000 0.00000000 0.00000000 23.2250778 0.24934103 0.00000000 0.00000000 0.00000000 0.00000000 9.2167815 0.45327281 0.00000000 0.00000000 0.00000000 0.00000000 3.7595533 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4316786 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5129827 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1682149 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.96900000 1.00000000 $END OF BASIS ergo-3.8/basis/MIDI0000644000175000017500000000773213427502153011022 00000000000000$ Basis =MIDI (Huzinaga) $ S. HUZINAGA, ED.,J. ANDZELM, M. KLOBUKOWSKI, E. RADZIO-ANDZELM, Y. SAKAI, $ H. TATEWAKI IN GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS: $ ELSEVIER, AMSTERDAM, 1984. a 1 $ HYDROGEN (3S) -> [2S] $ s functions 3 2 0 4.501800000 0.7045200000E-01 0. 0.6814440000 0.4078260000 0. 0.1513980000 0. 1.000000000 a 6 $ CARBON (6S,3P) -> [3S,2P] $ s functions 6 3 0 153.1722600 0.7074000000E-01 0. 0. 23.07303000 0.3953800000 0. 0. 4.923290000 0.6633110000 0. 0. 5.725570000 0. -0.8138000000E-01 0. 0.4550400000 0. 0.5748530000 0. 0.1470700000 0. 0. 1.000000000 $ p functions 3 2 0 4.251310000 0.1099310000 0. 0.8632700000 0.4627130000 0. 0.2013500000 0. 1.000000000 a 7 $ NITROGEN (6S,3P) -> [3S,2P] $ s functions 6 3 0 218.3644900 0.6787000000E-01 0. 0. 32.59889000 0.3902020000 0. 0. 6.917390000 0.6700830000 0. 0. 8.326380000 0. -0.8089000000E-01 0. 0.6591900000 0. 0.5672020000 0. 0.2100900000 0. 0. 1.000000000 $ p functions 3 2 0 6.120350000 0.1159190000 0. 1.259380000 0.4699580000 0. 0.2914500000 0. 1.000000000 a 8 $ OXYGEN (6S,3P) -> [3S,2P] $ s functions 6 3 0 281.8665800 0.6906000000E-01 0. 0. 42.41600000 0.3931590000 0. 0. 9.095620000 0.6656690000 0. 0. 11.46603000 0. -0.8082000000E-01 0. 0.8878600000 0. 0.5820900000 0. 0.2788000000 0. 0. 1.000000000 $ p functions 3 2 0 8.047240000 0.1242710000 0. 1.668420000 0.4765940000 0. 0.3725100000 0. 1.000000000 a 25 $ MANGANESE $ "DZC-SET", Tatewaki and Huzinaga, J. Chem. Phys. 71 (1979) $ s functions 12 4 0 3033.75289 0.06392 0.00000 0.00000 0.00000 459.27073 0.37715 0.00000 0.00000 0.00000 100.50759 0.68070 0.00000 0.00000 0.00000 133.55106 0.00000 -0.10291 0.00000 0.00000 12.46163 0.00000 0.68075 0.00000 0.00000 5.09372 0.00000 0.38568 0.00000 0.00000 9.57015 0.00000 0.00000 -0.23103 0.00000 1.61627 0.00000 0.00000 0.66648 0.00000 0.65687 0.00000 0.00000 0.46839 0.00000 0.76299 0.00000 0.00000 0.00000 -0.13814 0.09375 0.00000 0.00000 0.00000 0.64954 0.03511 0.00000 0.00000 0.00000 0.44293 $ p functions 6 2 0 168.91009 0.09132 0.00000 38.45745 0.44327 0.00000 10.86468 0.62333 0.00000 28.03416 0.00000 -0.02765 2.76349 0.00000 0.49343 0.86118 0.00000 0.60479 $ d functions 4 1 0 20.91417 0.06386 5.50330 0.28238 1.66386 0.51899 0.46308 0.44330 ergo-3.8/basis/Turbomole-DZP0000644000175000017500000022200213427502153012670 00000000000000$Basis = Turbomole-DZP $15.01.07 typos fixed (Li,Be,P,Sc,V,Cr,Ga,Se) david.wilson@latrobe.edu.au $ $******************************************************************************** $ NOTE: this is the Turbomole DZP basis set, not the Ahlrichs-pVDZ from EMSL $******************************************************************************** $ $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $*********************************************************************** a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 4 2 0 13.01070100 0.01968216 0.00000000 1.96225720 0.13796524 0.00000000 0.44453796 0.47831935 0.00000000 0.12194962 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 4 2 0 38.35493674 0.02381429 0.00000000 5.76890815 0.15490907 0.00000000 1.23994070 0.46998097 0.00000000 0.29757816 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 3 $ LITHIUM (8s) -> [4s] $ LITHIUM (1p) $ S-TYPE FUNCTIONS 8 4 0 1484.27860000 0.00076252 0.00000000 0.00000000 0.00000000 222.69992000 0.00587246 0.00000000 0.00000000 0.00000000 50.68454600 0.02968575 0.00000000 0.00000000 0.00000000 14.31666600 0.10983724 0.00000000 0.00000000 0.00000000 4.59432600 0.28534702 0.00000000 0.00000000 0.00000000 1.58299110 0.00000000 1.00000000 0.00000000 0.00000000 0.56225886 0.00000000 0.00000000 1.00000000 0.00000000 0.04787105 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.17000000 1.00000000 a 4 $ BERYLLIUM (8s) -> [4s] $ BERYLLIUM (2p) $ S-TYPE FUNCTIONS 8 4 0 1429.9977041 0.00182253 0.00000000 0.00000000 0.00000000 214.72706466 0.01392939 0.00000000 0.00000000 0.00000000 48.839314750 0.06829046 0.00000000 0.00000000 0.00000000 13.697512092 0.23188729 0.00000000 0.00000000 0.00000000 4.2820865621 0.49993168 0.00000000 0.00000000 0.00000000 1.3937553677 0.00000000 1.00000000 0.00000000 0.00000000 0.1904399024 0.00000000 0.00000000 1.00000000 0.00000000 0.0618134048 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.63169172 -0.02903400 0.00000000 0.71695694 -0.16877854 0.00000000 0.19541933 -0.51403420 0.00000000 0.60515466 0.00000000 1.00000000 a 5 $ BORON (8s,4p) -> [4s,2p] $ BORON (1d) $ S-TYPE FUNCTIONS 8 4 0 2410.2061000 0.00175499 0.00000000 0.00000000 0.00000000 361.8699200 0.01343641 0.00000000 0.00000000 0.00000000 82.30859300 0.06636903 0.00000000 0.00000000 0.00000000 23.10994200 0.23025297 0.00000000 0.00000000 0.00000000 7.25172590 0.51498212 0.00000000 0.00000000 0.00000000 2.36664690 0.00000000 1.00000000 0.00000000 0.00000000 0.35987078 0.00000000 0.00000000 1.00000000 0.00000000 0.11162889 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.001707300 -0.03554532 0.0000000 1.240109700 -0.19834505 0.0000000 0.336680240 -0.50478729 0.0000000 0.095590862 0.00000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.50000000 1.00000000 a 6 $ CARBON (8s,4p) -> [4s,2p] $ CARBON (1d) $ S-TYPE FUNCTIONS 8 4 0 3623.8613000 0.00163392 0.00000000 0.00000000 0.00000000 544.0462100 0.01252170 0.00000000 0.00000000 0.00000000 123.7433800 0.06211391 0.00000000 0.00000000 0.00000000 34.7632090 0.21817729 0.00000000 0.00000000 0.00000000 10.9333330 0.49800431 0.00000000 0.00000000 0.00000000 3.57447650 0.00000000 1.00000000 0.00000000 0.00000000 0.57483245 0.00000000 0.00000000 1.00000000 0.00000000 0.17303640 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.44328190 0.03789545 0.00000000 2.00179860 0.20818177 0.00000000 0.54629718 0.50474166 0.00000000 0.15202684 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 7 $ NITROGEN (8s,4p) -> [4s,2p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 8 4 0 5071.98920000 0.00170672 0.00000000 0.00000000 0.00000000 761.41791000 0.01308770 0.00000000 0.00000000 0.00000000 173.18418000 0.06509825 0.00000000 0.00000000 0.00000000 48.67039000 0.23051603 0.00000000 0.00000000 0.00000000 15.33144800 0.53300474 0.00000000 0.00000000 0.00000000 5.01867100 0.00000000 1.00000000 0.00000000 0.00000000 0.83554772 0.00000000 0.00000000 1.00000000 0.00000000 0.24626814 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.55072200 0.04063084 0.00000000 2.91786820 0.22085799 0.00000000 0.79831252 0.51860142 0.00000000 0.21900125 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (8s,4p) -> [4s,2p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 8 4 0 6773.37470000 0.00172661 0.00000000 0.00000000 0.00000000 1016.79700000 0.01324648 0.00000000 0.00000000 0.00000000 231.26738000 0.06602616 0.00000000 0.00000000 0.00000000 65.00845400 0.23528361 0.00000000 0.00000000 0.00000000 20.49980800 0.54976236 0.00000000 0.00000000 0.00000000 6.71606640 0.00000000 1.00000000 0.00000000 0.00000000 1.14715720 0.00000000 0.00000000 1.00000000 0.00000000 0.33423251 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.69426400 0.04359022 0.00000000 3.85360270 0.23178087 0.00000000 1.04674650 0.51455969 0.00000000 0.27586043 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.20000000 1.00000000 a 9 $ FLUORINE (8s,4p) -> [4s,2p] $ NEON (1d) $ S-TYPE FUNCTIONS 8 4 0 8709.5462000 0.00139357 0.00000000 0.00000000 0.00000000 1307.4134000 0.01069507 0.00000000 0.00000000 0.00000000 297.3644100 0.05338931 0.00000000 0.00000000 0.00000000 83.6021540 0.19112479 0.00000000 0.00000000 0.00000000 26.3851210 0.44987537 0.00000000 0.00000000 0.00000000 8.64991740 0.00000000 1.00000000 0.00000000 0.00000000 1.50432910 0.00000000 0.00000000 1.00000000 0.00000000 0.43408405 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.66599400 0.03402887 0.00000000 4.97603410 0.17865315 0.00000000 1.34765430 0.38497323 0.00000000 0.34775168 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.88800000 1.00000000 a 10 $ NEON (8s,4p) -> [4s,2p] $ NEON (1d) $ S-TYPE FUNCTIONS 8 4 0 10880.939306 -0.00170162 0.00000000 0.00000000 0.00000000 1633.3374648 -0.01306253 0.00000000 0.00000000 0.00000000 371.49062178 -0.06528233 0.00000000 0.00000000 0.00000000 104.45545964 -0.23451308 0.00000000 0.00000000 0.00000000 32.988575872 -0.55500083 0.00000000 0.00000000 0.00000000 10.820620157 0.00000000 1.00000000 0.00000000 0.00000000 1.9072526872 0.00000000 0.00000000 1.00000000 0.00000000 .54586681979 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.391507535 0.04644649 0.00000000 6.2702151539 0.24193624 0.00000000 1.6963316642 0.51206997 0.00000000 0.4324828638 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.88800000 1.00000000 a 11 $ SODIUM (11s,5p) -> [6s,2p] $ SODIUM (1p) $ S-TYPE FUNCTIONS 11 6 0 28048.884797 0.00046752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4207.0284406 0.00361333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 957.88477766 0.01852918 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 272.15296475 0.07129398 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.091312119 0.19046447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.078679609 0.00000000 0.41823582 0.00000000 0.00000000 0.00000000 0.00000000 20.306999872 0.00000000 0.45441714 0.00000000 0.00000000 0.00000000 0.00000000 9.2665418351 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.2160241629 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .69205019147 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .04052449719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 75.430599161 0.01542495 0.00000000 0.00000000 17.277911860 0.09975477 0.00000000 0.00000000 5.1829377222 0.31216741 0.00000000 0.00000000 1.6602128738 0.49268483 0.00000000 0.00000000 .51271194274 0.00000000 1.00000000 0.00000000 0.52000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (11s,5p) -> [6s,2p] $ MAGNESIUM (1p) $ S-TYPE FUNCTIONS 11 6 0 27472.334150 0.00066060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4121.2426211 0.00509953 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 938.08725539 0.02603752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 265.74694894 0.09932010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.890815391 0.27056219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.518085008 0.00000000 0.20077752 0.00000000 0.00000000 0.00000000 0.00000000 12.105011298 0.00000000 0.12837397 0.00000000 0.00000000 0.00000000 0.00000000 2.6398546036 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .90143194859 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .10699143095 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .04005758947 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 98.0605066090 0.01448240 0.00000000 0.00000000 22.5847139410 0.09554979 0.00000000 0.00000000 6.83774003260 0.30796449 0.00000000 0.00000000 2.23336063390 0.49945454 0.00000000 0.00000000 0.71625757083 0.00000000 0.31472896 0.00000000 0.18914796 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (11s,7p) -> [6s,4p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 11 6 0 32386.38100000 0.00062663 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4858.40560000 0.00483760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1105.91770000 0.02470575 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 313.39239000 0.09426715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102.65495000 0.25654901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.409873000 0.00000000 0.45465579 0.00000000 0.00000000 0.00000000 0.00000000 14.457878000 0.00000000 0.29587144 0.00000000 0.00000000 0.00000000 0.00000000 3.240526600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.162081200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.176911700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.065413993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 145.675780000 0.01057249 0.00000000 0.00000000 0.00000000 33.847508000 0.07309955 0.00000000 0.00000000 0.00000000 10.413547000 0.25799051 0.00000000 0.00000000 0.00000000 3.531103000 0.47538177 0.00000000 0.00000000 0.00000000 1.205175000 0.00000000 1.00000000 0.00000000 0.00000000 0.271888500 0.00000000 0.00000000 1.00000000 0.00000000 0.071464661 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.30000000 1.00000000 a 14 $ SILICON (11s,7p) -> [6s,4p] $ SILICON (1d) $ S-TYPE FUNCTIONS 11 6 0 37778.32100000 0.00061382 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5667.24390000 0.00473908 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1290.06360000 0.02420910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 365.66405000 0.09242287 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.94065000 0.25154881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.863083000 0.00000000 0.45306131 0.00000000 0.00000000 0.00000000 0.00000000 17.032537000 0.00000000 0.29955749 0.00000000 0.00000000 0.00000000 0.00000000 3.890771600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.446955800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.255320590 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.093327812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 178.34977 0.01025016 0.00000000 0.00000000 0.00000000 41.549427 0.07174731 0.00000000 0.00000000 0.00000000 12.842944 0.25746447 0.00000000 0.00000000 0.00000000 4.3972841 0.48214275 0.00000000 0.00000000 0.00000000 1.531189400 0.00000000 1.00000000 0.00000000 0.00000000 0.344435160 0.00000000 0.00000000 1.00000000 0.00000000 0.097809520 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.35000000 1.00000000 a 15 $ PHOSPHORUS (11s,7p) -> [6s,4p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 11 6 0 43629.146384 0.00060291 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6544.9101761 0.00465515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1489.8784631 0.02378670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 422.38300193 0.09086664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.69747966 0.24743795 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50.865386699 0.00000000 0.45854747 0.00000000 0.00000000 0.00000000 0.00000000 19.826936819 0.00000000 0.30750563 0.00000000 0.00000000 0.00000000 0.00000000 4.5933029207 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.7570187795 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .34358804778 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .12451452677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 215.97067949 0.00997036 0.00000000 0.00000000 0.00000000 50.428986942 0.07061427 0.00000000 0.00000000 0.00000000 15.653604009 0.25773443 0.00000000 0.00000000 0.00000000 5.4085976775 0.49153068 0.00000000 0.00000000 0.00000000 1.9189363936 0.00000000 1.00000000 0.00000000 0.00000000 .45420822084 0.00000000 0.00000000 1.00000000 0.00000000 .13190937083 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 a 16 $ SULFUR (11s,7p) -> [6s,4p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 11 6 0 49931.306 0.00063275 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7490.2711 0.00488586 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1705.1055 0.02497198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 483.47884 0.09545409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 158.90589 0.26010998 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.413186 0.00000000 0.46095982 0.00000000 0.00000000 0.00000000 0.00000000 22.841767 0.00000000 0.31306229 0.00000000 0.00000000 0.00000000 0.00000000 5.3498518 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.0927789 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .44225000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .15874342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 253.96442 0.00983902 0.00000000 0.00000000 0.00000000 59.394576 0.07024181 0.00000000 0.00000000 0.00000000 18.493871 0.25887557 0.00000000 0.00000000 0.00000000 6.4332816 0.49717317 0.00000000 0.00000000 0.00000000 2.3192912 0.00000000 1.00000000 0.00000000 0.00000000 .57410823 0.00000000 0.00000000 1.00000000 0.00000000 .16151193 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.55000000 1.00000000 a 17 $ CHLORINE (11s,7p) -> [6s,4p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 11 6 0 56684.838 0.00068913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8503.3349 0.00532157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1935.7459 0.02720543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 548.95093 0.10405530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 180.56372 0.28378057 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66.503343 0.00000000 0.46220669 0.00000000 0.00000000 0.00000000 0.00000000 26.074159 0.00000000 0.31745467 0.00000000 0.00000000 0.00000000 0.00000000 6.1597909 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.4530894 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .55026285 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .19609318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 293.05101 0.01064152 0.00000000 0.00000000 0.00000000 68.618132 0.07642011 0.00000000 0.00000000 0.00000000 21.418399 0.28335382 0.00000000 0.00000000 0.00000000 7.4912517 0.54501469 0.00000000 0.00000000 0.00000000 2.7386125 0.00000000 1.00000000 0.00000000 0.00000000 .70840486 0.00000000 0.00000000 1.00000000 0.00000000 .19755060 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.65000000 1.00000000 a 18 $ ARGON (11s,7p) -> [6s,4p] $ ARGON (1d) $ S-TYPE FUNCTIONS 11 6 0 63887.472828 0.00060679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9583.7593589 0.00468605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2181.7219111 0.02396184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 618.77695604 0.09170349 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 203.66405413 0.25031342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.133884493 0.00000000 0.46264301 0.00000000 0.00000000 0.00000000 0.00000000 29.523641372 0.00000000 0.32094773 0.00000000 0.00000000 0.00000000 0.00000000 7.0236865832 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.8378923141 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .66753250636 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .23653398697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 332.06591997 0.01010188 0.00000000 0.00000000 0.00000000 77.822111152 0.07282546 0.00000000 0.00000000 0.00000000 24.336734690 0.27064490 0.00000000 0.00000000 0.00000000 8.5477344907 0.51824788 0.00000000 0.00000000 0.00000000 3.1621383978 0.00000000 1.00000000 0.00000000 0.00000000 .85405481066 0.00000000 0.00000000 1.00000000 0.00000000 .23833382586 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.96900000 1.00000000 a 19 $ POTASSIUM (14s,9p) -> [8s,5p] $ POTASSIUM (1p) $ S-TYPE FUNCTIONS 14 8 0 182594.27324 -0.00022775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 27369.004986 -0.00176640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 6229.1737971 -0.00919497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1764.5823486 -0.03745508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 577.05120588 -0.12204454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 210.24933364 -0.29898972 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 82.617830641 0.00000000 -0.40514697 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 33.233184522 0.00000000 -0.29253151 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 8.1064902102 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 3.3340258818 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 .84554422261 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 .32821626529 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .03640352849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .01764628646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 891.05446872 0.00218429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.01581996 0.01758911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.671412378 0.08177747 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.271488100 0.00000000 0.24565632 0.00000000 0.00000000 0.00000000 0.00000000 10.138958969 0.00000000 0.43398377 0.00000000 0.00000000 0.00000000 0.00000000 4.2018627167 0.00000000 0.36237665 0.00000000 0.00000000 0.00000000 0.00000000 1.6029467214 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .61461253051 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .22199300786 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.41737000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (14s,9p) -> [8s,5p] $ CALCIUM (1p) $ S-TYPE FUNCTIONS 14 8 0 202698.95519 0.00022296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 30382.465915 0.00172932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 6915.0833150 0.00900226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1959.0210984 0.03666989 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 640.93602075 0.11940987 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 233.97696836 0.29182526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 92.289198312 0.00000000 0.40441528 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 37.254479906 0.00000000 0.29631289 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 9.1319843289 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 3.8177857927 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 1.0493475069 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 .42865991519 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .06282263898 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .02601623787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1019.7607638 -0.00205986 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 241.59630759 -0.01665008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.637012084 -0.07776460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.115419425 0.00000000 -0.24180561 0.00000000 0.00000000 0.00000000 0.00000000 11.762593591 0.00000000 -0.43257799 0.00000000 0.00000000 0.00000000 0.00000000 4.9228924219 0.00000000 -0.36732482 0.00000000 0.00000000 0.00000000 0.00000000 1.9223257245 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .75796196942 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .28430199095 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.74979000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (14s,9p,5d) -> [8s,5p,3d] $ SCANDIUM (1p) $ S-TYPE FUNCTIONS 14 8 0 224356.94297 0.00021996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 33628.706060 0.00170604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 7654.0171483 0.00888153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 2168.4396566 0.03618370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 709.62663857 0.11783927 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 259.31731327 0.28791645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 102.47803758 0.00000000 0.36705138 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 41.443139691 0.00000000 0.27161996 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 10.201855624 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 4.3044982698 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 1.2219457424 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 .49725181441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .07272807752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .02939382928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1154.9909592 0.00201027 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 273.70496612 0.01630507 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 88.069327311 0.07652789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.110760026 0.00000000 0.23950904 0.00000000 0.00000000 0.00000000 0.00000000 13.436440751 0.00000000 0.43235380 0.00000000 0.00000000 0.00000000 0.00000000 5.6580984638 0.00000000 0.36969429 0.00000000 0.00000000 0.00000000 0.00000000 2.2436704314 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .88798004276 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .33282409733 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.89748000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 19.238524038 0.02705466 0.00000000 0.00000000 5.1173305876 0.13813250 0.00000000 0.00000000 1.6549883906 0.34895303 0.00000000 0.00000000 .54017604591 0.00000000 1.00000000 0.00000000 .16210625295 0.00000000 0.00000000 1.00000000 a 22 $ TITANIUM (14s,9p,5d) -> [8s,5p,3d] $ TITANIUM (1p) $ S-TYPE FUNCTIONS 14 8 0 247254.20472 -0.00022396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 37060.747577 -0.00173712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 8435.1700312 -0.00904390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 2389.8299020 -0.03685082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 782.23119870 -0.12004208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 286.06776406 -0.29336894 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 113.20644330 0.00000000 -0.39817815 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 45.845720390 0.00000000 -0.29713034 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 11.328524813 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 4.8125219381 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 1.3957658690 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.5632789519 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.0805129593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.0319264578 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1298.4162107 0.00202474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 307.75625781 0.01647259 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.131233927 0.07766728 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.345305562 0.00000000 0.24328820 0.00000000 0.00000000 0.00000000 0.00000000 15.210712602 0.00000000 0.44259359 0.00000000 0.00000000 0.00000000 0.00000000 6.4368981418 0.00000000 0.38049636 0.00000000 0.00000000 0.00000000 0.00000000 2.5843928911 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0229993308 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3823395902 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10156100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 23.465751001 0.02654283 0.00000000 0.00000000 6.3332300693 0.13802285 0.00000000 0.00000000 2.0764079893 0.35327843 0.00000000 0.00000000 0.6904116039 0.00000000 1.00000000 0.00000000 0.2109251522 0.00000000 0.00000000 1.00000000 a 23 $ VANADIUM (14s,9p,5d) -> [8s,5p,3d] $ VANADIUM (1p) $ S-TYPE FUNCTIONS 14 8 0 271348.15944 0.00021967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 40672.005078 0.00170386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 9257.0761385 0.00887137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2622.7328773 0.03615432 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 858.59480185 0.11780891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 314.19418650 0.28802536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 124.47862127 0.00000000 0.42757917 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 50.469399309 0.00000000 0.32144231 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 12.513846911 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5.3447758082 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 1.5755631295 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.6306903307 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.0879544416 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0342969197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1450.0319327 -0.00195174 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 343.75049884 -0.01592201 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 110.82521708 -0.07538526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41.822464546 0.00000000 -0.23665641 0.00000000 0.00000000 0.00000000 0.00000000 17.088073710 0.00000000 -0.43346920 0.00000000 0.00000000 0.00000000 0.00000000 7.2613218939 0.00000000 -0.37433001 0.00000000 0.00000000 0.00000000 0.00000000 2.9458145262 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.1650209680 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4339937839 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11124800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.360335864 0.02664427 0.00000000 0.00000000 7.4542765527 0.13999436 0.00000000 0.00000000 2.4632270217 0.35761186 0.00000000 0.00000000 0.8249954244 0.00000000 1.00000000 0.00000000 0.2526297057 0.00000000 0.00000000 1.00000000 a 24 $ CHROMIUM (14s,9p,5d) -> [8s,5p,3d] $ CHROMIUM (1p) $ S-TYPE FUNCTIONS 14 8 0 296910.38175 0.00021632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 44503.297981 0.00167789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 10129.083731 0.00873677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2869.8125395 0.03561401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 939.52851828 0.11612082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 343.87667562 0.28429366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 136.27242081 0.00000000 0.39618805 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 55.274935910 0.00000000 0.29934143 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 13.753715065 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5.8893064458 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 1.7366781917 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.6761901817 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.0921876160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0361201071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1608.8743670 0.00193645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 381.42987006 0.01583901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 123.01926841 0.07535015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.446782128 0.00000000 0.23949451 0.00000000 0.00000000 0.00000000 0.00000000 19.003494760 0.00000000 0.44099403 0.00000000 0.00000000 0.00000000 0.00000000 8.0889965397 0.00000000 0.38019976 0.00000000 0.00000000 0.00000000 0.00000000 3.3013703884 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2877624138 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4654684426 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12067500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.546733731 0.03063326 0.00000000 0.00000000 7.4647940726 0.15604066 0.00000000 0.00000000 2.4327524296 0.37003058 0.00000000 0.00000000 0.7818781773 0.00000000 1.00000000 0.00000000 0.2197737763 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (14s,9p,5d) -> [8s,5p,3d] $ MANGANESE (1p) $ S-TYPE FUNCTIONS 14 8 0 323081.74475 -0.00021859 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 48425.987147 -0.00169554 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 11021.928421 -0.00882905 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3122.8651683 -0.03599386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1022.5702211 -0.11736441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 374.56667732 -0.28725943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 148.65013953 0.00000000 -0.38025988 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 60.379056785 0.00000000 -0.28945411 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 15.061289037 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 6.4827687206 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 1.9535131494 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.7701785025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1019202536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0386197484 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1777.8786824 -0.00193316 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 421.57754180 -0.01584401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.11333999 -0.07556898 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.506778634 0.00000000 -0.23597435 0.00000000 0.00000000 0.00000000 0.00000000 21.153225441 0.00000000 -0.43718792 0.00000000 0.00000000 0.00000000 0.00000000 9.0477144185 0.00000000 -0.38024193 0.00000000 0.00000000 0.00000000 0.00000000 3.7308563614 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4705331536 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5439184098 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12765000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 35.424816646 0.02827075 0.00000000 0.00000000 9.7813282131 0.15071665 0.00000000 0.00000000 3.2670712909 0.38158552 0.00000000 0.00000000 1.1028271910 0.00000000 1.00000000 0.00000000 0.3374808657 0.00000000 0.00000000 1.00000000 a 26 $ IRON (14s,9p,5d) -> [8s,5p,3d] $ IRON (1p) $ S-TYPE FUNCTIONS 14 8 0 350644.12607 0.00021930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 52557.104477 0.00170109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 11962.157603 0.00885852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3389.2987902 0.03611937 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1109.9409814 0.11780528 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 406.75892124 0.28846626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 161.55419196 0.00000000 0.38162019 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 65.675211180 0.00000000 0.29212575 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 16.425713224 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 7.0930281780 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.1594285091 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.8477134907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1107949621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0413168043 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 1953.6045319 0.00193816 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 463.29314066 0.01591620 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 149.67493331 0.07614915 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.707112031 0.00000000 0.23624430 0.00000000 0.00000000 0.00000000 0.00000000 23.341028866 0.00000000 0.43978885 0.00000000 0.00000000 0.00000000 0.00000000 10.011393164 0.00000000 0.38362586 0.00000000 0.00000000 0.00000000 0.00000000 4.1564019580 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.6369582567 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6037629747 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13491500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 38.966442392 0.02788407 0.00000000 0.00000000 10.798970877 0.14863135 0.00000000 0.00000000 3.6129748398 0.36912959 0.00000000 0.00000000 1.2130285825 0.00000000 1.00000000 0.00000000 0.3652397846 0.00000000 0.00000000 1.00000000 a 27 $ COBALT (14s,9p,5d) -> [8s,5p,3d] $ COBALT (1p) $ S-TYPE FUNCTIONS 14 8 0 379411.77461 -0.00021548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 56868.934396 -0.00167144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 12943.608462 -0.00870445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3667.4532601 -0.03549617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1201.1404591 -0.11581023 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 440.33919478 -0.28374608 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 175.00035297 0.00000000 -0.38404173 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 71.190981549 0.00000000 -0.29545416 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 17.849007924 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 7.7276070252 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.3708060829 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.9262827161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1190862053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0437823922 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 2137.6007768 -0.00190579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 506.97292174 -0.01567839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 163.87524881 -0.07522963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62.151898991 0.00000000 -0.23369231 0.00000000 0.00000000 0.00000000 0.00000000 25.632331435 0.00000000 -0.43693103 0.00000000 0.00000000 0.00000000 0.00000000 11.020739027 0.00000000 -0.38210863 0.00000000 0.00000000 0.00000000 0.00000000 4.6024341479 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.8102832176 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6656922371 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14130800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 42.924372777 0.02975487 0.00000000 0.00000000 11.940809601 0.15885714 0.00000000 0.00000000 4.0037210467 0.38970618 0.00000000 0.00000000 1.3412566852 0.00000000 0.49652611 0.00000000 0.4001124188 0.00000000 0.00000000 0.32719933 a 28 $ NICKEL (14s,9p,5d) -> [8s,5p,3d] $ NICKEL (1p) $ S-TYPE FUNCTIONS 14 8 0 409347.86899 0.00021252 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 61355.839255 0.00164849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 13964.858128 0.00858533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3956.8598699 0.03501533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1296.0290474 0.11427673 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 475.27876516 0.28015249 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 188.98838775 0.00000000 0.39246284 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 76.928736976 0.00000000 0.30331302 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 19.331828730 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 8.3876399732 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.5894342897 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.0071374699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1273257312 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0461898063 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 2329.8384386 -0.00184142 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 552.60693015 -0.01517369 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.71193584 -0.07300467 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.841750813 0.00000000 -0.23224845 0.00000000 0.00000000 0.00000000 0.00000000 28.028033533 0.00000000 -0.43596047 0.00000000 0.00000000 0.00000000 0.00000000 12.076469199 0.00000000 -0.38213786 0.00000000 0.00000000 0.00000000 0.00000000 5.0694186684 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.9911895236 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .73006887823 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14658800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.088303645 0.03152258 0.00000000 0.00000000 13.144067226 0.16855326 0.00000000 0.00000000 4.4158589541 0.40930005 0.00000000 0.00000000 1.4769996640 0.00000000 0.51501528 0.00000000 .43728964755 0.00000000 0.00000000 0.33962671 a 29 $ COPPER (14s,9p,5d) -> [8s,5p,3d] $ COPPER (1p) $ S-TYPE FUNCTIONS 14 8 0 441087.25070 -0.00021814 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 66112.021187 -0.00169219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 15047.011425 -0.00881371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 4263.4273084 -0.03595466 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1396.3815797 -0.11742970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 511.96055788 -0.28844267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 203.45426948 0.00000000 -0.42678899 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 82.792337027 0.00000000 -0.33044129 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 20.854285634 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 9.0410679584 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.7518135173 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.0434856515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .11172292442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .04104102033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 2530.0965671 0.00191379 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 600.09792954 0.01579767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194.08204479 0.07627126 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 73.671821377 0.00000000 0.23881452 0.00000000 0.00000000 0.00000000 0.00000000 30.447369690 0.00000000 0.44980016 0.00000000 0.00000000 0.00000000 0.00000000 13.122714875 0.00000000 0.39337682 0.00000000 0.00000000 0.00000000 0.00000000 5.5214839972 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.1457922130 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .76797488702 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15506500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.313743703 0.03239976 0.00000000 0.00000000 13.154688449 0.16822707 0.00000000 0.00000000 4.3662885749 0.38494430 0.00000000 0.00000000 1.4122065936 0.00000000 1.00000000 0.00000000 .38840713001 0.00000000 0.00000000 1.00000000 a 30 $ ZINC (14s,9p,5d) -> [8s,5p,3d] $ ZINC (1p) $ S-TYPE FUNCTIONS 14 8 0 472745.94164 -0.00021701 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 70858.099484 -0.00168338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 16127.639733 -0.00876775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 4569.7614320 -0.03576876 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1496.9765379 -0.11680699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 549.25646888 -0.28670653 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 218.59011012 0.00000000 -0.42684317 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 89.068823328 0.00000000 -0.33251990 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 22.475751693 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 9.7836990852 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 3.0476097903 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.1751310173 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .14336738100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .05076150426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 10 6 0 2738.9909849 -0.00187091 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 649.72995198 -0.01546153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 210.29129074 -0.07475263 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79.954360369 0.00000000 -0.23286955 0.00000000 0.00000000 0.00000000 0.00000000 33.131290448 0.00000000 -0.44019360 0.00000000 0.00000000 0.00000000 0.00000000 14.326395837 0.00000000 -0.38736391 0.00000000 0.00000000 0.00000000 0.00000000 6.0658646628 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.3753719617 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .86596317258 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.16245500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 56.079664803 0.02959823 0.00000000 0.00000000 15.748259098 0.15879185 0.00000000 0.00000000 5.3098927689 0.37984178 0.00000000 0.00000000 1.7734652510 0.00000000 1.00000000 0.00000000 .51963233927 0.00000000 0.00000000 1.00000000 a 31 $ GALLIUM (14s,11p,5d) -> [8s,6p,2d] $ GALLIUM (1d) $ S-TYPE FUNCTIONS 14 8 0 505335.63296 0.00020974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 75742.783844 0.00162697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 17239.466305 0.00847412 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 4884.9379362 0.03457115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1600.5426736 0.11286666 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 587.75692288 0.27673632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 234.30109797 0.00000000 0.38518444 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 95.611618032 0.00000000 0.30199565 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 24.169750218 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 10.570603407 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 3.3873246666 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.3329947879 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .19249282002 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .07055192343 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 2971.6078970 0.00159917 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 705.19903787 0.01322248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 228.76520451 0.06379157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 87.456391077 0.21775083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.540231966 0.00000000 0.41394919 0.00000000 0.00000000 0.00000000 0.00000000 15.974579723 0.00000000 0.37538236 0.00000000 0.00000000 0.00000000 0.00000000 6.8870611525 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.8318589081 0.00000000 0.00000000 0.00000000 0.58552518 0.00000000 0.00000000 1.1078009985 0.00000000 0.00000000 0.00000000 0.33671543 0.00000000 0.00000000 .23450858657 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .06362688125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 65.344641807 0.02737834 0.00000000 0.00000000 18.500577517 0.15105669 0.00000000 0.00000000 6.3162058406 0.37491843 0.00000000 0.00000000 2.1638832514 0.47510265 0.00000000 0.00000000 .66688378425 0.00000000 1.00000000 0.00000000 0.20700000 0.00000000 0.00000000 1.00000000 a 32 $ GERMANIUM (14s,11p,5d) -> [8s,6p,2d] $ GERMANIUM (1d) $ S-TYPE FUNCTIONS 14 8 0 538981.20859 -0.00021201 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 80785.768954 -0.00164460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 18387.321539 -0.00856607 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5210.3369514 -0.03494637 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1707.4890772 -0.11406152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 627.54854073 -0.27936328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 250.56696133 0.00000000 -0.39100943 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 102.39333101 0.00000000 -0.30845092 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 25.923923344 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 11.389081191 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 3.7472808901 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.5027733307 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .24441033890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .09120539355 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 3196.8571212 0.00150930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 758.78574707 0.01248854 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 246.40186162 0.06025329 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 94.429089481 0.00000000 0.22636610 0.00000000 0.00000000 0.00000000 0.00000000 39.602333266 0.00000000 0.43152372 0.00000000 0.00000000 0.00000000 0.00000000 17.394023219 0.00000000 0.39496423 0.00000000 0.00000000 0.00000000 0.00000000 7.5468872383 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.1497947773 0.00000000 0.00000000 0.00000000 0.59773653 0.00000000 0.00000000 1.2651485767 0.00000000 0.00000000 0.00000000 0.34946773 0.00000000 0.00000000 .30024031728 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .08731918721 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.776447903 0.02576022 0.00000000 0.00000000 21.307762727 0.14540992 0.00000000 0.00000000 7.3452966023 0.37136368 0.00000000 0.00000000 2.5656881541 0.48003150 0.00000000 0.00000000 .81988587339 0.00000000 1.00000000 0.00000000 0.24600000 0.00000000 0.00000000 1.00000000 a 33 $ ARSENIC (14s,11p,5d) -> [8s,6p,2d] $ ARSENIC (1d) $ S-TYPE FUNCTIONS 14 8 0 573690.51140 -0.00021423 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 85988.183455 -0.00166187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 19571.474270 -0.00865618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5546.0309804 -0.03531404 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1817.8361947 -0.11523139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 668.63675492 -0.28192647 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 267.38795948 0.00000000 -0.39133530 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 109.41335253 0.00000000 -0.31052652 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 27.737766818 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 12.238528675 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 4.1265920360 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.6835020306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .29954009858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .11318866642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 3425.0975358 -0.00147374 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 813.08797098 -0.01220147 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 264.28414769 -0.05885734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.51263702 0.00000000 -0.20573149 0.00000000 0.00000000 0.00000000 0.00000000 42.722350677 0.00000000 -0.39286344 0.00000000 0.00000000 0.00000000 0.00000000 18.845113977 0.00000000 -0.36196398 0.00000000 0.00000000 0.00000000 0.00000000 8.2254455309 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.4766363492 0.00000000 0.00000000 0.00000000 -0.59644553 0.00000000 0.00000000 1.4285918301 0.00000000 0.00000000 0.00000000 -0.35023592 0.00000000 0.00000000 .37149795090 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .11244760708 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 84.442621644 0.02452047 0.00000000 0.00000000 24.188051726 0.14110224 0.00000000 0.00000000 8.4037833603 0.36874385 0.00000000 0.00000000 2.9811949434 0.48410290 0.00000000 0.00000000 .97923123794 0.00000000 1.00000000 0.00000000 0.29300000 0.00000000 0.00000000 1.00000000 a 34 $ SELENIUM (14s,11p,5d) -> [8s,6p,2d] $ SELENIUM (1d) $ S-TYPE FUNCTIONS 14 8 0 609461.56165 0.00020666 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 91349.728469 0.00160315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 20791.844910 0.00835041 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5892.0009402 0.03406659 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1931.5795523 0.11113200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 711.02173299 0.27160877 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 284.76563000 0.00000000 0.40353358 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 116.67280336 0.00000000 0.32201538 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 29.611379847 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 13.118921596 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 4.5252274573 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.8747678530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .35857737666 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .13617743845 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 3656.2658173 0.00147141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 868.08211673 0.01218823 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 282.38879090 0.05878047 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.68249518 0.00000000 0.22385126 0.00000000 0.00000000 0.00000000 0.00000000 45.880428373 0.00000000 0.42784038 0.00000000 0.00000000 0.00000000 0.00000000 20.313633210 0.00000000 0.39569868 0.00000000 0.00000000 0.00000000 0.00000000 8.9138677790 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.8029430087 0.00000000 0.00000000 0.00000000 0.58895017 0.00000000 0.00000000 1.5911663461 0.00000000 0.00000000 0.00000000 0.34147004 0.00000000 0.00000000 .44755579009 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .13236319065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 94.493793993 0.02349045 0.00000000 0.00000000 27.186508933 0.13749365 0.00000000 0.00000000 9.5088741989 0.36646763 0.00000000 0.00000000 3.4175441801 0.48752299 0.00000000 0.00000000 1.1481458665 0.00000000 1.00000000 0.00000000 0.33800000 0.00000000 0.00000000 1.00000000 a 35 $ BROMINE (14s,11p,5d) -> [8s,6p,2d] $ BROMINE (1d) $ S-TYPE FUNCTIONS 14 8 0 646312.41039 0.00020844 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 96873.038900 0.00161696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 22048.967574 0.00842249 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 6248.3557482 0.03436088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2048.7467977 0.11206361 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 754.70826963 0.27360431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 302.69689103 0.00000000 0.40561280 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 124.16866898 0.00000000 0.32541501 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 31.544281070 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 14.029435981 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 4.9416679228 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 2.0756618020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .42101474441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .16058114367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 3890.7181798 0.00151198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 923.85869493 0.01252930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 300.75537085 0.06040559 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 115.96376914 0.00000000 0.21102289 0.00000000 0.00000000 0.00000000 0.00000000 49.093271078 0.00000000 0.40341288 0.00000000 0.00000000 0.00000000 0.00000000 21.810392052 0.00000000 0.37386481 0.00000000 0.00000000 0.00000000 0.00000000 9.6190135611 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.1341549028 0.00000000 0.00000000 0.00000000 0.59931625 0.00000000 0.00000000 1.7549598851 0.00000000 0.00000000 0.00000000 0.33979400 0.00000000 0.00000000 .52801532318 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .15604837959 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 104.85732970 0.02264931 0.00000000 0.00000000 30.280080540 0.13456250 0.00000000 0.00000000 10.651497127 0.36469675 0.00000000 0.00000000 3.8705893430 0.49046477 0.00000000 0.00000000 1.3242996938 0.00000000 1.00000000 0.00000000 0.38900000 0.00000000 0.00000000 1.00000000 a 36 $ KRYPTON (14s,11p,5d) -> [8s,6p,2d] $ KRYPTON (1d) $ S-TYPE FUNCTIONS 14 8 0 684221.99700 0.00020939 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 102555.20043 0.00162431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 23342.393775 0.00846082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 6615.0835507 0.03451693 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2169.3438677 0.11254581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 799.69607957 0.27450859 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 321.18212105 0.00000000 0.33928755 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 131.90111670 0.00000000 0.27359932 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 33.536473012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 14.969888552 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 5.3755395083 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 2.2858479626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .48690237132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .18641011710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 4128.6993199 -0.00156360 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 980.47534405 -0.01296144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 319.40135820 -0.06246445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 123.36181040 0.00000000 -0.21245677 0.00000000 0.00000000 0.00000000 0.00000000 52.362318744 0.00000000 -0.40604316 0.00000000 0.00000000 0.00000000 0.00000000 23.335425093 0.00000000 -0.37652208 0.00000000 0.00000000 0.00000000 0.00000000 10.340745051 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.4694078019 0.00000000 0.00000000 0.00000000 0.55671931 0.00000000 0.00000000 1.9177854904 0.00000000 0.00000000 0.00000000 0.30604453 0.00000000 0.00000000 .61259063615 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .18236405019 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 115.56236667 0.02194406 0.00000000 0.00000000 33.477247149 0.13211460 0.00000000 0.00000000 11.834799736 0.36327650 0.00000000 0.00000000 4.3415492653 0.49302860 0.00000000 0.00000000 1.5081356984 0.00000000 1.00000000 0.00000000 0.44300000 0.00000000 0.00000000 1.00000000 $END OF BASIS ergo-3.8/basis/GAMESS-VTZ0000755000175000017500000006237313427502153011745 00000000000000$Basis = GAMESS VTZ $Elements supported $H Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $ T. H. DUNNING, JR., J. CHEM. PHYS. 55, 716 (1971) $ A.D. MCLEAN AND G.S. CHANDLER, J. CHEM. PHYS. 72, 5639 (1980) $ A.J.H. WATCHERS, J. CHEM. PHYS. 52, 1033 (1970). $ a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 33.6400000 0.02537400 0.00000000 0.00000000 5.0580000 0.18968400 0.00000000 0.00000000 1.1470000 0.85293300 0.00000000 0.00000000 0.3211000 0.00000000 1.00000000 0.00000000 0.1013000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s,5p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 3630.0000000 0.00083900 0.00000000 0.00000000 0.00000000 0.00000000 532.3000000 0.00673500 0.00000000 0.00000000 0.00000000 0.00000000 117.8000000 0.03572600 0.00000000 0.00000000 0.00000000 0.00000000 32.6600000 0.13863500 0.00000000 0.00000000 0.00000000 0.00000000 10.4800000 0.38539900 0.00000000 0.00000000 0.00000000 0.00000000 3.6680000 0.54768800 0.00000000 0.00000000 0.00000000 0.00000000 3.6680000 0.00000000 0.21340600 0.00000000 0.00000000 0.00000000 1.3540000 0.00000000 0.81469200 0.00000000 0.00000000 0.00000000 0.3890000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1502000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0524100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.2020000 0.05291200 0.00000000 0.00000000 0.6923000 0.26765900 0.00000000 0.00000000 0.2016000 0.79208500 0.00000000 0.00000000 0.1183000 0.00000000 1.00000000 0.00000000 0.0694000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 6250.0000000 0.00079800 0.00000000 0.00000000 0.00000000 0.00000000 916.1000000 0.00641000 0.00000000 0.00000000 0.00000000 0.00000000 202.2000000 0.03429900 0.00000000 0.00000000 0.00000000 0.00000000 55.8300000 0.13548700 0.00000000 0.00000000 0.00000000 0.00000000 17.8600000 0.38853200 0.00000000 0.00000000 0.00000000 0.00000000 6.2530000 0.54775800 0.00000000 0.00000000 0.00000000 0.00000000 6.2530000 0.00000000 0.23264300 0.00000000 0.00000000 0.00000000 2.3120000 0.00000000 0.79721900 0.00000000 0.00000000 0.00000000 0.6824000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2604000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0894000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 15.4600000 0.01682200 0.00000000 0.00000000 3.4830000 0.10087800 0.00000000 0.00000000 1.0660000 0.33689500 0.00000000 0.00000000 0.3928000 0.67231700 0.00000000 0.00000000 0.1503000 0.00000000 1.00000000 0.00000000 0.0572200 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 9471.0000000 0.00077600 0.00000000 0.00000000 0.00000000 0.00000000 1398.0000000 0.00621800 0.00000000 0.00000000 0.00000000 0.00000000 307.5000000 0.03357500 0.00000000 0.00000000 0.00000000 0.00000000 84.5400000 0.13427800 0.00000000 0.00000000 0.00000000 0.00000000 26.9100000 0.39366800 0.00000000 0.00000000 0.00000000 0.00000000 9.4090000 0.54416900 0.00000000 0.00000000 0.00000000 0.00000000 9.4090000 0.00000000 0.24807500 0.00000000 0.00000000 0.00000000 3.5000000 0.00000000 0.78284400 0.00000000 0.00000000 0.00000000 1.0680000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4002000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1351000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 25.3700000 0.01629500 0.00000000 0.00000000 5.7760000 0.10209800 0.00000000 0.00000000 1.7870000 0.34022800 0.00000000 0.00000000 0.6577000 0.66826900 0.00000000 0.00000000 0.2480000 0.00000000 1.00000000 0.00000000 0.0910600 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 13520.0000000 0.00076000 0.00000000 0.00000000 0.00000000 0.00000000 1999.0000000 0.00607600 0.00000000 0.00000000 0.00000000 0.00000000 440.0000000 0.03284700 0.00000000 0.00000000 0.00000000 0.00000000 120.9000000 0.13239600 0.00000000 0.00000000 0.00000000 0.00000000 38.4700000 0.39326100 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.54633900 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.00000000 0.25203600 0.00000000 0.00000000 0.00000000 4.9930000 0.00000000 0.77938500 0.00000000 0.00000000 0.00000000 1.5690000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1923000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 35.9100000 0.01691600 0.00000000 0.00000000 8.4800000 0.10220000 0.00000000 0.00000000 2.7060000 0.33813400 0.00000000 0.00000000 0.9921000 0.66928100 0.00000000 0.00000000 0.3727000 0.00000000 1.00000000 0.00000000 0.1346000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 18050.0000000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 2660.0000000 0.00606600 0.00000000 0.00000000 0.00000000 0.00000000 585.7000000 0.03278200 0.00000000 0.00000000 0.00000000 0.00000000 160.9000000 0.13260900 0.00000000 0.00000000 0.00000000 0.00000000 51.1600000 0.39683900 0.00000000 0.00000000 0.00000000 0.00000000 17.9000000 0.54257200 0.00000000 0.00000000 0.00000000 0.00000000 17.9000000 0.00000000 0.26249000 0.00000000 0.00000000 0.00000000 6.6390000 0.00000000 0.76982800 0.00000000 0.00000000 0.00000000 2.0770000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.7736000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2558000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.8300000 0.01635800 0.00000000 0.00000000 11.4900000 0.10645300 0.00000000 0.00000000 3.6090000 0.34930200 0.00000000 0.00000000 1.3210000 0.65718300 0.00000000 0.00000000 0.4821000 0.00000000 1.00000000 0.00000000 0.1651000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 23340.0000000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 3431.0000000 0.00608100 0.00000000 0.00000000 0.00000000 0.00000000 757.7000000 0.03263600 0.00000000 0.00000000 0.00000000 0.00000000 209.2000000 0.13170400 0.00000000 0.00000000 0.00000000 0.00000000 66.7300000 0.39624000 0.00000000 0.00000000 0.00000000 0.00000000 23.3700000 0.54367200 0.00000000 0.00000000 0.00000000 0.00000000 23.3700000 0.00000000 0.26489300 0.00000000 0.00000000 0.00000000 8.6240000 0.00000000 0.76792500 0.00000000 0.00000000 0.00000000 2.6920000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.0090000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3312000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 65.6600000 0.01603700 0.00000000 0.00000000 15.2200000 0.10569700 0.00000000 0.00000000 4.7880000 0.35022700 0.00000000 0.00000000 1.7320000 0.65819500 0.00000000 0.00000000 0.6206000 0.00000000 1.00000000 0.00000000 0.2070000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 28660.0000000 0.00076700 0.00000000 0.00000000 0.00000000 0.00000000 4263.0000000 0.00606800 0.00000000 0.00000000 0.00000000 0.00000000 946.8000000 0.03247400 0.00000000 0.00000000 0.00000000 0.00000000 261.5000000 0.13146800 0.00000000 0.00000000 0.00000000 0.00000000 83.3400000 0.39772300 0.00000000 0.00000000 0.00000000 0.00000000 29.1700000 0.54249100 0.00000000 0.00000000 0.00000000 0.00000000 29.1700000 0.00000000 0.26906500 0.00000000 0.00000000 0.00000000 10.7600000 0.00000000 0.76412100 0.00000000 0.00000000 0.00000000 3.3430000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.2410000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4063000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 84.8400000 0.01555000 0.00000000 0.00000000 19.7100000 0.10301100 0.00000000 0.00000000 6.2190000 0.34921500 0.00000000 0.00000000 2.2110000 0.66283900 0.00000000 0.00000000 0.7853000 0.00000000 1.00000000 0.00000000 0.2566000 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 36166.40000 0.00103200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5372.58000000 0.00807100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1213.21000000 0.04212900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.62000000 0.16978900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109.55000000 0.51462100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.77700000 0.37981700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.77700000 0.00000000 0.37476200 0.00000000 0.00000000 0.00000000 0.00000000 14.57600000 0.00000000 0.57576900 0.00000000 0.00000000 0.00000000 0.00000000 5.26990000 0.00000000 0.11293300 0.00000000 0.00000000 0.00000000 0.00000000 1.82780000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.61990000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05720000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 144.64500000 0.01148500 0.00000000 0.00000000 0.00000000 0.00000000 33.90700000 0.08238300 0.00000000 0.00000000 0.00000000 0.00000000 10.62900000 0.31965800 0.00000000 0.00000000 0.00000000 0.00000000 3.82390000 0.70129500 0.00000000 0.00000000 0.00000000 0.00000000 1.44430000 0.00000000 0.63850600 0.00000000 0.00000000 0.00000000 0.55260000 0.00000000 0.42536500 0.00000000 0.00000000 0.00000000 0.18870000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.04650000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01630000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 43866.50000 0.00091800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6605.37000000 0.00704700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1513.26000000 0.03594100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 432.31700000 0.14146100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.14900000 0.42676400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.39800000 0.49797500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.39800000 0.00000000 0.25135500 0.00000000 0.00000000 0.00000000 0.00000000 19.92000000 0.00000000 0.61867100 0.00000000 0.00000000 0.00000000 0.00000000 8.02470000 0.00000000 0.18841700 0.00000000 0.00000000 0.00000000 0.00000000 2.50820000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.87150000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10820000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 193.85400000 0.01018800 0.00000000 0.00000000 0.00000000 0.00000000 45.44200000 0.07536000 0.00000000 0.00000000 0.00000000 0.00000000 14.18600000 0.30741900 0.00000000 0.00000000 0.00000000 0.00000000 5.05750000 0.71757500 0.00000000 0.00000000 0.00000000 0.00000000 1.88860000 0.00000000 0.66733900 0.00000000 0.00000000 0.00000000 0.72270000 0.00000000 0.39464900 0.00000000 0.00000000 0.00000000 0.23640000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09340000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03480000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 54866.49000 0.00083900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8211.77000000 0.00652700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1866.18000000 0.03366600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 531.12900000 0.13290200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 175.11800000 0.40126600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.00550000 0.53133800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.00550000 0.00000000 0.20230500 0.00000000 0.00000000 0.00000000 0.00000000 25.29250000 0.00000000 0.62479000 0.00000000 0.00000000 0.00000000 0.00000000 10.53490000 0.00000000 0.22743900 0.00000000 0.00000000 0.00000000 0.00000000 3.20670000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.15260000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.17670000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06520000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 259.28400000 0.00944800 0.00000000 0.00000000 0.00000000 0.00000000 61.07690000 0.07097400 0.00000000 0.00000000 0.00000000 0.00000000 19.30320000 0.29563600 0.00000000 0.00000000 0.00000000 0.00000000 7.01090000 0.72821900 0.00000000 0.00000000 0.00000000 0.00000000 2.67390000 0.00000000 0.64446700 0.00000000 0.00000000 0.00000000 1.03660000 0.00000000 0.41741300 0.00000000 0.00000000 0.00000000 0.31680000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11430000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04140000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 69379.23000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10354.94000 0.00593200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2333.88000000 0.03108800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 657.14000000 0.12496700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 214.30000000 0.38689700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.62900000 0.55488800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.62900000 0.00000000 0.17788100 0.00000000 0.00000000 0.00000000 0.00000000 30.63100000 0.00000000 0.62776500 0.00000000 0.00000000 0.00000000 0.00000000 12.80100000 0.00000000 0.24762300 0.00000000 0.00000000 0.00000000 0.00000000 3.92690000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.45230000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.25620000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09430000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 335.48000000 0.00886600 0.00000000 0.00000000 0.00000000 0.00000000 78.90000000 0.06829900 0.00000000 0.00000000 0.00000000 0.00000000 24.98800000 0.29095800 0.00000000 0.00000000 0.00000000 0.00000000 9.21970000 0.73211600 0.00000000 0.00000000 0.00000000 0.00000000 3.62110000 0.00000000 0.61987900 0.00000000 0.00000000 0.00000000 1.45130000 0.00000000 0.43914800 0.00000000 0.00000000 0.00000000 0.50500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.18630000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06540000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 77492.43000 0.00078700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11605.79000 0.00610700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2645.96000000 0.03137300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 754.98000000 0.12423900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.75000000 0.38089300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.15700000 0.55981200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.15700000 0.00000000 0.16398600 0.00000000 0.00000000 0.00000000 0.00000000 36.22600000 0.00000000 0.62595000 0.00000000 0.00000000 0.00000000 0.00000000 15.21100000 0.00000000 0.26219600 0.00000000 0.00000000 0.00000000 0.00000000 4.71380000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.78270000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.34250000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12460000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 384.84000000 0.00324000 0.00000000 0.00000000 0.00000000 0.00000000 90.55200000 0.02492500 0.00000000 0.00000000 0.00000000 0.00000000 28.80600000 0.10569700 0.00000000 0.00000000 0.00000000 0.00000000 10.68800000 0.26322900 0.00000000 0.00000000 0.00000000 0.00000000 4.25210000 0.71905300 0.00000000 0.00000000 0.00000000 0.00000000 4.25210000 0.00000000 -1.61273900 0.00000000 0.00000000 0.00000000 1.74050000 0.00000000 1.20508300 0.00000000 0.00000000 0.00000000 0.59790000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22920000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08380000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 93413.40000 0.00074200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13961.70000 0.00579000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3169.90000000 0.02994500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 902.46000000 0.11897100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 297.16000000 0.36827300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.70200000 0.57750700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.70200000 0.00000000 0.14294300 0.00000000 0.00000000 0.00000000 0.00000000 43.15500000 0.00000000 0.62460600 0.00000000 0.00000000 0.00000000 0.00000000 18.10800000 0.00000000 0.28343800 0.00000000 0.00000000 0.00000000 0.00000000 5.57050000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.14270000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.43400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 495.04000000 0.00272000 0.00000000 0.00000000 0.00000000 0.00000000 117.22000000 0.02109000 0.00000000 0.00000000 0.00000000 0.00000000 37.50700000 0.09236900 0.00000000 0.00000000 0.00000000 0.00000000 13.91000000 0.24678100 0.00000000 0.00000000 0.00000000 0.00000000 5.50450000 0.74384000 0.00000000 0.00000000 0.00000000 0.00000000 5.50450000 0.00000000 -1.60871900 0.00000000 0.00000000 0.00000000 2.24330000 0.00000000 1.22325500 0.00000000 0.00000000 0.00000000 0.77620000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.29190000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10290000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 105818.80000 0.00074300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15872.00000 0.00575300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3619.70000000 0.02967600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1030.80000000 0.11801000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.91000000 0.36523000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.53800000 0.58122100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.53800000 0.00000000 0.13754800 0.00000000 0.00000000 0.00000000 0.00000000 49.51400000 0.00000000 0.62288100 0.00000000 0.00000000 0.00000000 0.00000000 20.80600000 0.00000000 0.29014300 0.00000000 0.00000000 0.00000000 0.00000000 6.46480000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.52540000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.53780000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.19350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 589.78000000 0.00276000 0.00000000 0.00000000 0.00000000 0.00000000 139.85000000 0.02153600 0.00000000 0.00000000 0.00000000 0.00000000 44.79500000 0.09591600 0.00000000 0.00000000 0.00000000 0.00000000 16.61200000 0.26231500 0.00000000 0.00000000 0.00000000 0.00000000 6.59950000 0.72681100 0.00000000 0.00000000 0.00000000 0.00000000 6.59950000 0.00000000 -1.56429400 0.00000000 0.00000000 0.00000000 2.71410000 0.00000000 1.49577800 0.00000000 0.00000000 0.00000000 0.95280000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.35800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 118022.40000 0.00074700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17683.50000 0.00579000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4027.80000000 0.02991900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1145.40000000 0.11920600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 377.16000000 0.36902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.16000000 0.57645900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.16000000 0.00000000 0.14392700 0.00000000 0.00000000 0.00000000 0.00000000 54.98900000 0.00000000 0.62293800 0.00000000 0.00000000 0.00000000 0.00000000 23.17100000 0.00000000 0.28396400 0.00000000 0.00000000 0.00000000 0.00000000 7.37790000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.92370000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.65040000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.23280000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 663.06000000 0.00308200 0.00000000 0.00000000 0.00000000 0.00000000 157.09000000 0.02416500 0.00000000 0.00000000 0.00000000 0.00000000 50.23100000 0.10822300 0.00000000 0.00000000 0.00000000 0.00000000 18.63500000 0.29419200 0.00000000 0.00000000 0.00000000 0.00000000 7.44650000 0.68786200 0.00000000 0.00000000 0.00000000 0.00000000 7.44650000 0.00000000 -1.21448200 0.00000000 0.00000000 0.00000000 3.09570000 0.00000000 1.63237000 0.00000000 0.00000000 0.00000000 1.10650000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.41560000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14540000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/Turbomole-DZ0000755000175000017500000020723113427502153012562 00000000000000$Basis = Turbomole-DZ $15.01.07 typos fixed (Li,Be,P,Sc,V,Cr,Ga,Se) david.wilson@latrobe.edu.au $ $******************************************************************************** $ NOTE: this is the Turbomole DZ basis set, not the Ahlrichs-VDZ from EMSL (which $ is close to the Turbomole SV basis set) $******************************************************************************** $ $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $*********************************************************************** a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 13.0107010 0.01968216 0.00000000 1.9622572 0.13796524 0.00000000 0.4445380 0.47831935 0.00000000 0.1219496 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.3549367 0.02381429 0.00000000 5.7689081 0.15490907 0.00000000 1.2399407 0.46998097 0.00000000 0.2975782 0.00000000 1.00000000 a 3 $ LITHIUM (8s) -> [4s] $ S-TYPE FUNCTIONS 8 4 0 1484.27860000 0.00076252 0.00000000 0.00000000 0.00000000 222.69992000 0.00587246 0.00000000 0.00000000 0.00000000 50.68454600 0.02968575 0.00000000 0.00000000 0.00000000 14.31666600 0.10983724 0.00000000 0.00000000 0.00000000 4.59432600 0.28534702 0.00000000 0.00000000 0.00000000 1.58299110 0.00000000 1.00000000 0.00000000 0.00000000 0.56225886 0.00000000 0.00000000 1.00000000 0.00000000 0.04787105 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (8s) -> [4s] $ S-TYPE FUNCTIONS 8 4 0 1429.9977041 0.00182253 0.00000000 0.00000000 0.00000000 214.72706466 0.01392939 0.00000000 0.00000000 0.00000000 48.839314750 0.06829046 0.00000000 0.00000000 0.00000000 13.697512092 0.23188729 0.00000000 0.00000000 0.00000000 4.2820865621 0.49993168 0.00000000 0.00000000 0.00000000 1.3937553677 0.00000000 1.00000000 0.00000000 0.00000000 0.1904399024 0.00000000 0.00000000 1.00000000 0.00000000 0.0618134048 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (8s,4p) -> [4s,2p] $ S-TYPE FUNCTIONS 8 4 0 2410.2061000 0.00175499 0.00000000 0.00000000 0.00000000 361.8699200 0.01343641 0.00000000 0.00000000 0.00000000 82.30859300 0.06636903 0.00000000 0.00000000 0.00000000 23.10994200 0.23025297 0.00000000 0.00000000 0.00000000 7.25172590 0.51498212 0.00000000 0.00000000 0.00000000 2.36664690 0.00000000 1.00000000 0.00000000 0.00000000 0.35987078 0.00000000 0.00000000 1.00000000 0.00000000 0.11162889 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.001707300 -0.03554532 0.0000000 1.240109700 -0.19834505 0.0000000 0.336680240 -0.50478729 0.0000000 0.095590862 0.00000000 1.0000000 a 6 $ CARBON (8s,4p) -> [4s,2p] $ S-TYPE FUNCTIONS 8 4 0 3623.8613000 0.00163392 0.00000000 0.00000000 0.00000000 544.0462100 0.01252170 0.00000000 0.00000000 0.00000000 123.7433800 0.06211391 0.00000000 0.00000000 0.00000000 34.7632090 0.21817729 0.00000000 0.00000000 0.00000000 10.9333330 0.49800431 0.00000000 0.00000000 0.00000000 3.57447650 0.00000000 1.00000000 0.00000000 0.00000000 0.57483245 0.00000000 0.00000000 1.00000000 0.00000000 0.17303640 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.44328190 0.03789545 0.00000000 2.00179860 0.20818177 0.00000000 0.54629718 0.50474166 0.00000000 0.15202684 0.00000000 1.00000000 a 7 $ NITROGEN (8s,4p) -> [4s,2p] $ S-TYPE FUNCTIONS 8 4 0 5071.98920000 0.00170672 0.00000000 0.00000000 0.00000000 761.41791000 0.01308770 0.00000000 0.00000000 0.00000000 173.18418000 0.06509825 0.00000000 0.00000000 0.00000000 48.67039000 0.23051603 0.00000000 0.00000000 0.00000000 15.33144800 0.53300474 0.00000000 0.00000000 0.00000000 5.01867100 0.00000000 1.00000000 0.00000000 0.00000000 0.83554772 0.00000000 0.00000000 1.00000000 0.00000000 0.24626814 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.55072200 0.04063084 0.00000000 2.91786820 0.22085799 0.00000000 0.79831252 0.51860142 0.00000000 0.21900125 0.00000000 1.00000000 a 8 $ OXYGEN (8s,4p) -> [4s,2p] $ S-TYPE FUNCTIONS 8 4 0 6773.37470000 0.00172661 0.00000000 0.00000000 0.00000000 1016.79700000 0.01324648 0.00000000 0.00000000 0.00000000 231.26738000 0.06602616 0.00000000 0.00000000 0.00000000 65.00845400 0.23528361 0.00000000 0.00000000 0.00000000 20.49980800 0.54976236 0.00000000 0.00000000 0.00000000 6.71606640 0.00000000 1.00000000 0.00000000 0.00000000 1.14715720 0.00000000 0.00000000 1.00000000 0.00000000 0.33423251 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.69426400 0.04359022 0.00000000 3.85360270 0.23178087 0.00000000 1.04674650 0.51455969 0.00000000 0.27586043 0.00000000 1.00000000 a 9 $ FLUORINE (8s,4p) -> [4s,2p] $ S-TYPE FUNCTIONS 8 4 0 8709.5462000 0.00139357 0.00000000 0.00000000 0.00000000 1307.4134000 0.01069507 0.00000000 0.00000000 0.00000000 297.3644100 0.05338931 0.00000000 0.00000000 0.00000000 83.6021540 0.19112479 0.00000000 0.00000000 0.00000000 26.3851210 0.44987537 0.00000000 0.00000000 0.00000000 8.64991740 0.00000000 1.00000000 0.00000000 0.00000000 1.50432910 0.00000000 0.00000000 1.00000000 0.00000000 0.43408405 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.66599400 0.03402887 0.00000000 4.97603410 0.17865315 0.00000000 1.34765430 0.38497323 0.00000000 0.34775168 0.00000000 1.00000000 a 10 $ NEON (8s,4p) -> [4s,2p] $ S-TYPE FUNCTIONS 8 4 0 10880.939306 -0.00170162 0.00000000 0.00000000 0.00000000 1633.3374648 -0.01306253 0.00000000 0.00000000 0.00000000 371.49062178 -0.06528233 0.00000000 0.00000000 0.00000000 104.45545964 -0.23451308 0.00000000 0.00000000 0.00000000 32.988575872 -0.55500083 0.00000000 0.00000000 0.00000000 10.820620157 0.00000000 1.00000000 0.00000000 0.00000000 1.9072526872 0.00000000 0.00000000 1.00000000 0.00000000 .54586681979 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.391507535 0.04644649 0.00000000 6.2702151539 0.24193624 0.00000000 1.6963316642 0.51206997 0.00000000 0.4324828638 0.00000000 1.00000000 a 11 $ SODIUM (11s,5p) -> [6s,2p] $ S-TYPE FUNCTIONS 11 6 0 28048.884797 0.00046752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4207.0284406 0.00361333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 957.88477766 0.01852918 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 272.15296475 0.07129398 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.091312119 0.19046447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.078679609 0.00000000 0.41823582 0.00000000 0.00000000 0.00000000 0.00000000 20.306999872 0.00000000 0.45441714 0.00000000 0.00000000 0.00000000 0.00000000 9.2665418351 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.2160241629 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .69205019147 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .04052449719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 75.430599161 0.01542495 0.00000000 17.277911860 0.09975477 0.00000000 5.1829377222 0.31216741 0.00000000 1.6602128738 0.49268483 0.00000000 .51271194274 0.00000000 1.00000000 a 12 $ MAGNESIUM (11s,5p) -> [6s,2p] $ S-TYPE FUNCTIONS 11 6 0 27472.334150 0.00066060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4121.2426211 0.00509953 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 938.08725539 0.02603752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 265.74694894 0.09932010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.890815391 0.27056219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.518085008 0.00000000 0.20077752 0.00000000 0.00000000 0.00000000 0.00000000 12.105011298 0.00000000 0.12837397 0.00000000 0.00000000 0.00000000 0.00000000 2.6398546036 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 .90143194859 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .10699143095 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .04005758947 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 98.0605066090 0.01448240 0.00000000 22.5847139410 0.09554979 0.00000000 6.83774003260 0.30796449 0.00000000 2.23336063390 0.49945454 0.00000000 0.71625757083 0.00000000 0.31472896 a 13 $ ALUMINUM (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 11 6 0 32386.38100000 0.00062663 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4858.40560000 0.00483760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1105.91770000 0.02470575 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 313.39239000 0.09426715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102.65495000 0.25654901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.409873000 0.00000000 0.45465579 0.00000000 0.00000000 0.00000000 0.00000000 14.457878000 0.00000000 0.29587144 0.00000000 0.00000000 0.00000000 0.00000000 3.240526600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.162081200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.176911700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.065413993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 145.675780000 0.01057249 0.00000000 0.00000000 0.00000000 33.847508000 0.07309955 0.00000000 0.00000000 0.00000000 10.413547000 0.25799051 0.00000000 0.00000000 0.00000000 3.531103000 0.47538177 0.00000000 0.00000000 0.00000000 1.205175000 0.00000000 1.00000000 0.00000000 0.00000000 0.271888500 0.00000000 0.00000000 1.00000000 0.00000000 0.071464661 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 11 6 0 37778.32100000 0.00061382 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5667.24390000 0.00473908 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1290.06360000 0.02420910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 365.66405000 0.09242287 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.94065000 0.25154881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.863083000 0.00000000 0.45306131 0.00000000 0.00000000 0.00000000 0.00000000 17.032537000 0.00000000 0.29955749 0.00000000 0.00000000 0.00000000 0.00000000 3.890771600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.446955800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.255320590 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.093327812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 178.34977 0.01025016 0.00000000 0.00000000 0.00000000 41.549427 0.07174731 0.00000000 0.00000000 0.00000000 12.842944 0.25746447 0.00000000 0.00000000 0.00000000 4.3972841 0.48214275 0.00000000 0.00000000 0.00000000 1.531189400 0.00000000 1.00000000 0.00000000 0.00000000 0.344435160 0.00000000 0.00000000 1.00000000 0.00000000 0.097809520 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 11 6 0 43629.146384 0.00060291 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6544.9101761 0.00465515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1489.8784631 0.02378670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 422.38300193 0.09086664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.69747966 0.24743795 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50.865386699 0.00000000 0.45854747 0.00000000 0.00000000 0.00000000 0.00000000 19.826936819 0.00000000 0.30750563 0.00000000 0.00000000 0.00000000 0.00000000 4.5933029207 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.7570187795 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .34358804778 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .12451452677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 215.97067949 0.00997036 0.00000000 0.00000000 0.00000000 50.428986942 0.07061427 0.00000000 0.00000000 0.00000000 15.653604009 0.25773443 0.00000000 0.00000000 0.00000000 5.4085976775 0.49153068 0.00000000 0.00000000 0.00000000 1.9189363936 0.00000000 1.00000000 0.00000000 0.00000000 .45420822084 0.00000000 0.00000000 1.00000000 0.00000000 .13190937083 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 11 6 0 49931.306 0.00063275 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7490.2711 0.00488586 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1705.1055 0.02497198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 483.47884 0.09545409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 158.90589 0.26010998 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.413186 0.00000000 0.46095982 0.00000000 0.00000000 0.00000000 0.00000000 22.841767 0.00000000 0.31306229 0.00000000 0.00000000 0.00000000 0.00000000 5.3498518 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.0927789 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .44225000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .15874342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 253.96442 0.00983902 0.00000000 0.00000000 0.00000000 59.394576 0.07024181 0.00000000 0.00000000 0.00000000 18.493871 0.25887557 0.00000000 0.00000000 0.00000000 6.4332816 0.49717317 0.00000000 0.00000000 0.00000000 2.3192912 0.00000000 1.00000000 0.00000000 0.00000000 .57410823 0.00000000 0.00000000 1.00000000 0.00000000 .16151193 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 11 6 0 56684.838 0.00068913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8503.3349 0.00532157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1935.7459 0.02720543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 548.95093 0.10405530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 180.56372 0.28378057 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 66.503343 0.00000000 0.46220669 0.00000000 0.00000000 0.00000000 0.00000000 26.074159 0.00000000 0.31745467 0.00000000 0.00000000 0.00000000 0.00000000 6.1597909 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.4530894 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .55026285 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .19609318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 293.05101 0.01064152 0.00000000 0.00000000 0.00000000 68.618132 0.07642011 0.00000000 0.00000000 0.00000000 21.418399 0.28335382 0.00000000 0.00000000 0.00000000 7.4912517 0.54501469 0.00000000 0.00000000 0.00000000 2.7386125 0.00000000 1.00000000 0.00000000 0.00000000 .70840486 0.00000000 0.00000000 1.00000000 0.00000000 .19755060 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 11 6 0 63887.472828 0.00060679 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9583.7593589 0.00468605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2181.7219111 0.02396184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 618.77695604 0.09170349 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 203.66405413 0.25031342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.133884493 0.00000000 0.46264301 0.00000000 0.00000000 0.00000000 0.00000000 29.523641372 0.00000000 0.32094773 0.00000000 0.00000000 0.00000000 0.00000000 7.0236865832 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.8378923141 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .66753250636 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .23653398697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 332.06591997 0.01010188 0.00000000 0.00000000 0.00000000 77.822111152 0.07282546 0.00000000 0.00000000 0.00000000 24.336734690 0.27064490 0.00000000 0.00000000 0.00000000 8.5477344907 0.51824788 0.00000000 0.00000000 0.00000000 3.1621383978 0.00000000 1.00000000 0.00000000 0.00000000 .85405481066 0.00000000 0.00000000 1.00000000 0.00000000 .23833382586 0.00000000 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (14s,9p) -> [8s,5p] $ S-TYPE FUNCTIONS 14 8 0 182594.27324 -0.00022775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 27369.004986 -0.00176640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 6229.1737971 -0.00919497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1764.5823486 -0.03745508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 577.05120588 -0.12204454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 210.24933364 -0.29898972 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 82.617830641 0.00000000 -0.40514697 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 33.233184522 0.00000000 -0.29253151 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 8.1064902102 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 3.3340258818 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 .84554422261 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 .32821626529 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .03640352849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .01764628646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 891.05446872 0.00218429 0.00000000 0.00000000 0.00000000 0.00000000 211.01581996 0.01758911 0.00000000 0.00000000 0.00000000 0.00000000 67.671412378 0.08177747 0.00000000 0.00000000 0.00000000 0.00000000 25.271488100 0.00000000 0.24565632 0.00000000 0.00000000 0.00000000 10.138958969 0.00000000 0.43398377 0.00000000 0.00000000 0.00000000 4.2018627167 0.00000000 0.36237665 0.00000000 0.00000000 0.00000000 1.6029467214 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .61461253051 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .22199300786 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (14s,9p) -> [8s,5p] $ S-TYPE FUNCTIONS 14 8 0 202698.95519 0.00022296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 30382.465915 0.00172932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 6915.0833150 0.00900226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1959.0210984 0.03666989 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 640.93602075 0.11940987 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 233.97696836 0.29182526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 92.289198312 0.00000000 0.40441528 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 37.254479906 0.00000000 0.29631289 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 9.1319843289 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 3.8177857927 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 1.0493475069 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 .42865991519 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .06282263898 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .02601623787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1019.7607638 -0.00205986 0.00000000 0.00000000 0.00000000 0.00000000 241.59630759 -0.01665008 0.00000000 0.00000000 0.00000000 0.00000000 77.637012084 -0.07776460 0.00000000 0.00000000 0.00000000 0.00000000 29.115419425 0.00000000 -0.24180561 0.00000000 0.00000000 0.00000000 11.762593591 0.00000000 -0.43257799 0.00000000 0.00000000 0.00000000 4.9228924219 0.00000000 -0.36732482 0.00000000 0.00000000 0.00000000 1.9223257245 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .75796196942 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .28430199095 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 224356.94297 0.00021996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 33628.706060 0.00170604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 7654.0171483 0.00888153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 2168.4396566 0.03618370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 709.62663857 0.11783927 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 259.31731327 0.28791645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 102.47803758 0.00000000 0.36705138 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 41.443139691 0.00000000 0.27161996 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 10.201855624 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 4.3044982698 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 1.2219457424 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 .49725181441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .07272807752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .02939382928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1154.9909592 0.00201027 0.00000000 0.00000000 0.00000000 0.00000000 273.70496612 0.01630507 0.00000000 0.00000000 0.00000000 0.00000000 88.069327311 0.07652789 0.00000000 0.00000000 0.00000000 0.00000000 33.110760026 0.00000000 0.23950904 0.00000000 0.00000000 0.00000000 13.436440751 0.00000000 0.43235380 0.00000000 0.00000000 0.00000000 5.6580984638 0.00000000 0.36969429 0.00000000 0.00000000 0.00000000 2.2436704314 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 .88798004276 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .33282409733 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 19.238524038 0.02705466 0.00000000 0.00000000 5.1173305876 0.13813250 0.00000000 0.00000000 1.6549883906 0.34895303 0.00000000 0.00000000 .54017604591 0.00000000 1.00000000 0.00000000 .16210625295 0.00000000 0.00000000 1.00000000 a 22 $ TITANIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 247254.20472 -0.00022396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 37060.747577 -0.00173712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 8435.1700312 -0.00904390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 2389.8299020 -0.03685082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 782.23119870 -0.12004208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 286.06776406 -0.29336894 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 113.20644330 0.00000000 -0.39817815 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 45.845720390 0.00000000 -0.29713034 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 11.328524813 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 4.8125219381 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 1.3957658690 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.5632789519 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.0805129593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.0319264578 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1298.4162107 0.00202474 0.00000000 0.00000000 0.00000000 0.00000000 307.75625781 0.01647259 0.00000000 0.00000000 0.00000000 0.00000000 99.131233927 0.07766728 0.00000000 0.00000000 0.00000000 0.00000000 37.345305562 0.00000000 0.24328820 0.00000000 0.00000000 0.00000000 15.210712602 0.00000000 0.44259359 0.00000000 0.00000000 0.00000000 6.4368981418 0.00000000 0.38049636 0.00000000 0.00000000 0.00000000 2.5843928911 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.0229993308 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823395902 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 23.465751001 0.02654283 0.00000000 0.00000000 6.3332300693 0.13802285 0.00000000 0.00000000 2.0764079893 0.35327843 0.00000000 0.00000000 0.6904116039 0.00000000 1.00000000 0.00000000 0.2109251522 0.00000000 0.00000000 1.00000000 a 23 $ VANADIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 271348.15944 0.00021967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 40672.005078 0.00170386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 9257.0761385 0.00887137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2622.7328773 0.03615432 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 858.59480185 0.11780891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 314.19418650 0.28802536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 124.47862127 0.00000000 0.42757917 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 50.469399309 0.00000000 0.32144231 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 12.513846911 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5.3447758082 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 1.5755631295 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.6306903307 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.0879544416 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0342969197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1450.0319327 -0.00195174 0.00000000 0.00000000 0.00000000 0.00000000 343.75049884 -0.01592201 0.00000000 0.00000000 0.00000000 0.00000000 110.82521708 -0.07538526 0.00000000 0.00000000 0.00000000 0.00000000 41.822464546 0.00000000 -0.23665641 0.00000000 0.00000000 0.00000000 17.088073710 0.00000000 -0.43346920 0.00000000 0.00000000 0.00000000 7.2613218939 0.00000000 -0.37433001 0.00000000 0.00000000 0.00000000 2.9458145262 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1650209680 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4339937839 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.360335864 0.02664427 0.00000000 0.00000000 7.4542765527 0.13999436 0.00000000 0.00000000 2.4632270217 0.35761186 0.00000000 0.00000000 0.8249954244 0.00000000 1.00000000 0.00000000 0.2526297057 0.00000000 0.00000000 1.00000000 a 24 $ CHROMIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 296910.38175 0.00021632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 44503.297981 0.00167789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 10129.083731 0.00873677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2869.8125395 0.03561401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 939.52851828 0.11612082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 343.87667562 0.28429366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 136.27242081 0.00000000 0.39618805 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 55.274935910 0.00000000 0.29934143 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 13.753715065 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5.8893064458 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 1.7366781917 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.6761901817 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.0921876160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0361201071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1608.8743670 0.00193645 0.00000000 0.00000000 0.00000000 0.00000000 381.42987006 0.01583901 0.00000000 0.00000000 0.00000000 0.00000000 123.01926841 0.07535015 0.00000000 0.00000000 0.00000000 0.00000000 46.446782128 0.00000000 0.23949451 0.00000000 0.00000000 0.00000000 19.003494760 0.00000000 0.44099403 0.00000000 0.00000000 0.00000000 8.0889965397 0.00000000 0.38019976 0.00000000 0.00000000 0.00000000 3.3013703884 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.2877624138 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4654684426 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.546733731 0.03063326 0.00000000 0.00000000 7.4647940726 0.15604066 0.00000000 0.00000000 2.4327524296 0.37003058 0.00000000 0.00000000 0.7818781773 0.00000000 1.00000000 0.00000000 0.2197737763 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 323081.74475 -0.00021859 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 48425.987147 -0.00169554 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 11021.928421 -0.00882905 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3122.8651683 -0.03599386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1022.5702211 -0.11736441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 374.56667732 -0.28725943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 148.65013953 0.00000000 -0.38025988 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 60.379056785 0.00000000 -0.28945411 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 15.061289037 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 6.4827687206 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 1.9535131494 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.7701785025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1019202536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0386197484 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1777.8786824 -0.00193316 0.00000000 0.00000000 0.00000000 0.00000000 421.57754180 -0.01584401 0.00000000 0.00000000 0.00000000 0.00000000 136.11333999 -0.07556898 0.00000000 0.00000000 0.00000000 0.00000000 51.506778634 0.00000000 -0.23597435 0.00000000 0.00000000 0.00000000 21.153225441 0.00000000 -0.43718792 0.00000000 0.00000000 0.00000000 9.0477144185 0.00000000 -0.38024193 0.00000000 0.00000000 0.00000000 3.7308563614 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.4705331536 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.5439184098 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 35.424816646 0.02827075 0.00000000 0.00000000 9.7813282131 0.15071665 0.00000000 0.00000000 3.2670712909 0.38158552 0.00000000 0.00000000 1.1028271910 0.00000000 1.00000000 0.00000000 0.3374808657 0.00000000 0.00000000 1.00000000 a 26 $ IRON (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 350644.12607 0.00021930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 52557.104477 0.00170109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 11962.157603 0.00885852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3389.2987902 0.03611937 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1109.9409814 0.11780528 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 406.75892124 0.28846626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 161.55419196 0.00000000 0.38162019 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 65.675211180 0.00000000 0.29212575 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 16.425713224 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 7.0930281780 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.1594285091 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.8477134907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1107949621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0413168043 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1953.6045319 0.00193816 0.00000000 0.00000000 0.00000000 0.00000000 463.29314066 0.01591620 0.00000000 0.00000000 0.00000000 0.00000000 149.67493331 0.07614915 0.00000000 0.00000000 0.00000000 0.00000000 56.707112031 0.00000000 0.23624430 0.00000000 0.00000000 0.00000000 23.341028866 0.00000000 0.43978885 0.00000000 0.00000000 0.00000000 10.011393164 0.00000000 0.38362586 0.00000000 0.00000000 0.00000000 4.1564019580 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.6369582567 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6037629747 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 38.966442392 0.02788407 0.00000000 0.00000000 10.798970877 0.14863135 0.00000000 0.00000000 3.6129748398 0.36912959 0.00000000 0.00000000 1.2130285825 0.00000000 1.00000000 0.00000000 0.3652397846 0.00000000 0.00000000 1.00000000 a 27 $ COBALT (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 379411.77461 -0.00021548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 56868.934396 -0.00167144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 12943.608462 -0.00870445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3667.4532601 -0.03549617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1201.1404591 -0.11581023 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 440.33919478 -0.28374608 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 175.00035297 0.00000000 -0.38404173 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 71.190981549 0.00000000 -0.29545416 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 17.849007924 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 7.7276070252 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.3708060829 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 0.9262827161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1190862053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0437823922 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2137.6007768 -0.00190579 0.00000000 0.00000000 0.00000000 0.00000000 506.97292174 -0.01567839 0.00000000 0.00000000 0.00000000 0.00000000 163.87524881 -0.07522963 0.00000000 0.00000000 0.00000000 0.00000000 62.151898991 0.00000000 -0.23369231 0.00000000 0.00000000 0.00000000 25.632331435 0.00000000 -0.43693103 0.00000000 0.00000000 0.00000000 11.020739027 0.00000000 -0.38210863 0.00000000 0.00000000 0.00000000 4.6024341479 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.8102832176 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6656922371 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 42.924372777 0.02975487 0.00000000 0.00000000 11.940809601 0.15885714 0.00000000 0.00000000 4.0037210467 0.38970618 0.00000000 0.00000000 1.3412566852 0.00000000 0.49652611 0.00000000 0.4001124188 0.00000000 0.00000000 0.32719933 a 28 $ NICKEL (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 409347.86899 0.00021252 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 61355.839255 0.00164849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 13964.858128 0.00858533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 3956.8598699 0.03501533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1296.0290474 0.11427673 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 475.27876516 0.28015249 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 188.98838775 0.00000000 0.39246284 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 76.928736976 0.00000000 0.30331302 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 19.331828730 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 8.3876399732 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 2.5894342897 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.0071374699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 0.1273257312 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 0.0461898063 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2329.8384386 -0.00184142 0.00000000 0.00000000 0.00000000 0.00000000 552.60693015 -0.01517369 0.00000000 0.00000000 0.00000000 0.00000000 178.71193584 -0.07300467 0.00000000 0.00000000 0.00000000 0.00000000 67.841750813 0.00000000 -0.23224845 0.00000000 0.00000000 0.00000000 28.028033533 0.00000000 -0.43596047 0.00000000 0.00000000 0.00000000 12.076469199 0.00000000 -0.38213786 0.00000000 0.00000000 0.00000000 5.0694186684 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.9911895236 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .73006887823 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.088303645 0.03152258 0.00000000 0.00000000 13.144067226 0.16855326 0.00000000 0.00000000 4.4158589541 0.40930005 0.00000000 0.00000000 1.4769996640 0.00000000 0.51501528 0.00000000 .43728964755 0.00000000 0.00000000 0.33962671 a 29 $ COPPER (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 441087.25070 -0.00021814 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 66112.021187 -0.00169219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 15047.011425 -0.00881371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 4263.4273084 -0.03595466 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1396.3815797 -0.11742970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 511.96055788 -0.28844267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 203.45426948 0.00000000 -0.42678899 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 82.792337027 0.00000000 -0.33044129 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 20.854285634 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 9.0410679584 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 2.7518135173 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 1.0434856515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 .11172292442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 .04104102033 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2530.0965671 0.00191379 0.00000000 0.00000000 0.00000000 0.00000000 600.09792954 0.01579767 0.00000000 0.00000000 0.00000000 0.00000000 194.08204479 0.07627126 0.00000000 0.00000000 0.00000000 0.00000000 73.671821377 0.00000000 0.23881452 0.00000000 0.00000000 0.00000000 30.447369690 0.00000000 0.44980016 0.00000000 0.00000000 0.00000000 13.122714875 0.00000000 0.39337682 0.00000000 0.00000000 0.00000000 5.5214839972 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.1457922130 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .76797488702 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.313743703 0.03239976 0.00000000 0.00000000 13.154688449 0.16822707 0.00000000 0.00000000 4.3662885749 0.38494430 0.00000000 0.00000000 1.4122065936 0.00000000 1.00000000 0.00000000 .38840713001 0.00000000 0.00000000 1.00000000 a 30 $ ZINC (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 472745.94164 -0.00021701 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 70858.099484 -0.00168338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 16127.639733 -0.00876775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 4569.7614320 -0.03576876 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1496.9765379 -0.11680699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 549.25646888 -0.28670653 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 218.59011012 0.00000000 -0.42684317 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 89.068823328 0.00000000 -0.33251990 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 22.475751693 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 9.7836990852 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 3.0476097903 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.1751310173 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .14336738100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .05076150426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2738.9909849 -0.00187091 0.00000000 0.00000000 0.00000000 0.00000000 649.72995198 -0.01546153 0.00000000 0.00000000 0.00000000 0.00000000 210.29129074 -0.07475263 0.00000000 0.00000000 0.00000000 0.00000000 79.954360369 0.00000000 -0.23286955 0.00000000 0.00000000 0.00000000 33.131290448 0.00000000 -0.44019360 0.00000000 0.00000000 0.00000000 14.326395837 0.00000000 -0.38736391 0.00000000 0.00000000 0.00000000 6.0658646628 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.3753719617 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .86596317258 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 56.079664803 0.02959823 0.00000000 0.00000000 15.748259098 0.15879185 0.00000000 0.00000000 5.3098927689 0.37984178 0.00000000 0.00000000 1.7734652510 0.00000000 1.00000000 0.00000000 .51963233927 0.00000000 0.00000000 1.00000000 a 31 $ GALLIUM (14s,11p,5d) -> [8s,6p,2d] $ S-TYPE FUNCTIONS 14 8 0 505335.63296 0.00020974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 75742.783844 0.00162697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 17239.466305 0.00847412 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 4884.9379362 0.03457115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1600.5426736 0.11286666 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 587.75692288 0.27673632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 234.30109797 0.00000000 0.38518444 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 95.611618032 0.00000000 0.30199565 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 24.169750218 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 10.570603407 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 3.3873246666 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 1.3329947879 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0.00000000 0.00000000 0.00000000 0.00 0.00000000 85988.183455 -0.00166187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 19571.474270 -0.00865618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 5546.0309804 -0.03531404 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 1817.8361947 -0.11523139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 668.63675492 -0.28192647 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 267.38795948 0.00000000 -0.39133530 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 109.41335253 0.00000000 -0.31052652 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 27.737766818 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 12.238528675 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 4.1265920360 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 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282.38879090 0.05878047 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.68249518 0.00000000 0.22385126 0.00000000 0.00000000 0.00000000 0.00000000 45.880428373 0.00000000 0.42784038 0.00000000 0.00000000 0.00000000 0.00000000 20.313633210 0.00000000 0.39569868 0.00000000 0.00000000 0.00000000 0.00000000 8.9138677790 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.8029430087 0.00000000 0.00000000 0.00000000 0.58895017 0.00000000 0.00000000 1.5911663461 0.00000000 0.00000000 0.00000000 0.34147004 0.00000000 0.00000000 .44755579009 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .13236319065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 94.493793993 0.02349045 0.00000000 27.186508933 0.13749365 0.00000000 9.5088741989 0.36646763 0.00000000 3.4175441801 0.48752299 0.00000000 1.1481458665 0.00000000 1.00000000 a 35 $ BROMINE (14s,11p,5d) -> [8s,6p,2d] $ S-TYPE FUNCTIONS 14 8 0 646312.41039 0.00020844 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 96873.038900 0.00161696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 22048.967574 0.00842249 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 6248.3557482 0.03436088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2048.7467977 0.11206361 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 754.70826963 0.27360431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 302.69689103 0.00000000 0.40561280 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 124.16866898 0.00000000 0.32541501 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 31.544281070 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 14.029435981 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 4.9416679228 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 2.0756618020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .42101474441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .16058114367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 3890.7181798 0.00151198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 923.85869493 0.01252930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 300.75537085 0.06040559 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 115.96376914 0.00000000 0.21102289 0.00000000 0.00000000 0.00000000 0.00000000 49.093271078 0.00000000 0.40341288 0.00000000 0.00000000 0.00000000 0.00000000 21.810392052 0.00000000 0.37386481 0.00000000 0.00000000 0.00000000 0.00000000 9.6190135611 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.1341549028 0.00000000 0.00000000 0.00000000 0.59931625 0.00000000 0.00000000 1.7549598851 0.00000000 0.00000000 0.00000000 0.33979400 0.00000000 0.00000000 .52801532318 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .15604837959 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 104.85732970 0.02264931 0.00000000 30.280080540 0.13456250 0.00000000 10.651497127 0.36469675 0.00000000 3.8705893430 0.49046477 0.00000000 1.3242996938 0.00000000 1.00000000 a 36 $ KRYPTON (14s,11p,5d) -> [8s,6p,2d] $ S-TYPE FUNCTIONS 14 8 0 684221.99700 0.00020939 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 102555.20043 0.00162431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 23342.393775 0.00846082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 6615.0835507 0.03451693 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 2169.3438677 0.11254581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 799.69607957 0.27450859 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 321.18212105 0.00000000 0.33928755 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 131.90111670 0.00000000 0.27359932 0.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 33.536473012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00 0.00000000 14.969888552 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00 0.00000000 5.3755395083 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00 0.00000000 2.2858479626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00 0.00000000 .48690237132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00 0.00000000 .18641011710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 4128.6993199 -0.00156360 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 980.47534405 -0.01296144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 319.40135820 -0.06246445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 123.36181040 0.00000000 -0.21245677 0.00000000 0.00000000 0.00000000 0.00000000 52.362318744 0.00000000 -0.40604316 0.00000000 0.00000000 0.00000000 0.00000000 23.335425093 0.00000000 -0.37652208 0.00000000 0.00000000 0.00000000 0.00000000 10.340745051 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.4694078019 0.00000000 0.00000000 0.00000000 0.55671931 0.00000000 0.00000000 1.9177854904 0.00000000 0.00000000 0.00000000 0.30604453 0.00000000 0.00000000 .61259063615 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 .18236405019 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 115.56236667 0.02194406 0.00000000 33.477247149 0.13211460 0.00000000 11.834799736 0.36327650 0.00000000 4.3415492653 0.49302860 0.00000000 1.5081356984 0.00000000 1.00000000 $END OF BASIS ergo-3.8/basis/Ahlrichs-pVDZ0000644000175000017500000015416713427502153012663 00000000000000$Basis = Ahlrichs pVDZ $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $Zn Ga Ge As Se Br Kr $ $ REFERENCES $ Elements References $ -------- ---------- $ H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). $ $ Polarization and/or diffuse functions $ Elements References $ -------- ---------- $ H - Kr: R. Ahlrichs and coworkers, (mostly unpublished) $ a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 4 2 0 13.01070100 0.01968216 0.00000000 1.96225720 0.13796524 0.00000000 0.44453796 0.47831935 0.00000000 0.12194962 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 4 2 0 38.35493674 0.02381429 0.00000000 5.76890815 0.15490907 0.00000000 1.23994070 0.46998097 0.00000000 0.29757816 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 3 $ LITHIUM (7s) -> [3s] $ LITHIUM (1p) $ S-TYPE FUNCTIONS 7 3 0 266.27785520 0.00649202 0.00000000 0.00000000 40.06978345 0.04774786 0.00000000 0.00000000 9.05599444 0.20268796 0.00000000 0.00000000 2.45030091 0.48606575 0.00000000 0.00000000 0.72209572 0.43626978 0.00000000 0.00000000 0.52810885 0.00000000 1.00000000 0.00000000 0.20960949 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.17000000 1.00000000 a 4 $ BERYLLIUM (7s) -> [3s] $ BERYLLIUM (2p) $ S-TYPE FUNCTIONS 7 3 0 515.18616130 0.00556153 0.00000000 0.00000000 77.51103760 0.04119007 0.00000000 0.00000000 17.55248169 0.17913378 0.00000000 0.00000000 4.80289406 0.44736716 0.00000000 0.00000000 1.45162143 0.42009582 0.00000000 0.00000000 0.13281634 0.00000000 1.00000000 0.00000000 0.45837372 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.63169172 -0.02903400 0.00000000 0.71695694 -0.16877854 0.00000000 0.19541933 -0.51403420 0.00000000 0.60515466 0.00000000 1.00000000 a 5 $ BORON (7s,4p) -> [3s,2p] $ BORON (1d) $ S-TYPE FUNCTIONS 7 3 0 839.31830090 -0.00559292 0.00000000 0.00000000 126.26464840 -0.04156552 0.00000000 0.00000000 28.62060076 -0.18299817 0.00000000 0.00000000 7.87937227 -0.46540392 0.00000000 0.00000000 2.40888572 -0.44173885 0.00000000 0.00000000 0.25105109 0.00000000 1.00000000 0.00000000 0.83648866 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.03322236 -0.03560367 0.00000000 1.24991579 -0.19895776 0.00000000 0.33871676 -0.50850203 0.00000000 0.96415632 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.50000000 1.00000000 a 6 $ CARBON (7s,4p) -> [3s,2p] $ CARBON (1d) $ S-TYPE FUNCTIONS 7 3 0 1238.40169400 0.00545688 0.00000000 0.00000000 186.29004990 0.04063841 0.00000000 0.00000000 42.25117635 0.18025594 0.00000000 0.00000000 11.67655793 0.46315122 0.00000000 0.00000000 3.59305065 0.44087173 0.00000000 0.00000000 0.40245147 0.00000000 1.00000000 0.00000000 0.13090183 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.46809706 0.03838787 0.00000000 2.01035451 0.21117025 0.00000000 0.54771005 0.51328172 0.00000000 0.15268614 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 7 $ NITROGEN (7s,4p) -> [3s,2p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 7 3 0 1712.84158500 -0.00539341 0.00000000 0.00000000 257.64812680 -0.04022158 0.00000000 0.00000000 58.45824585 -0.17931145 0.00000000 0.00000000 16.19836791 -0.46376318 0.00000000 0.00000000 5.00526008 -0.44171423 0.00000000 0.00000000 0.58731857 0.00000000 1.00000000 0.00000000 0.18764592 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.57147023 -0.04007240 0.00000000 2.92573729 -0.21807045 0.00000000 0.79927751 -0.51294466 0.00000000 0.21954348 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (7s,4p) -> [3s,2p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 7 3 0 2266.17677900 -0.00534318 0.00000000 0.00000000 340.87010190 -0.03989004 0.00000000 0.00000000 77.36313517 -0.17853912 0.00000000 0.00000000 21.47964494 -0.46427685 0.00000000 0.00000000 6.65894331 -0.44309745 0.00000000 0.00000000 0.80975976 0.00000000 1.00000000 0.00000000 0.25530772 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.72150432 0.04339457 0.00000000 3.86355054 0.23094121 0.00000000 1.04809209 0.51375311 0.00000000 0.27641544 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.20000000 1.00000000 a 9 $ FLUORINE (7s,4p) -> [3s,2p] $ FLUORINE (1d) $ S-TYPE FUNCTIONS 7 3 0 2894.83259900 -0.00534083 0.00000000 0.00000000 435.41939120 -0.03990426 0.00000000 0.00000000 98.84332887 -0.17912768 0.00000000 0.00000000 27.48519800 -0.46758091 0.00000000 0.00000000 8.54054982 -0.44653131 0.00000000 0.00000000 1.06545780 0.00000000 1.00000000 0.00000000 0.33247347 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.69663392 -0.04521287 0.00000000 4.98723393 -0.23754317 0.00000000 1.34916140 -0.51287354 0.00000000 0.34829882 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.40000000 1.00000000 a 10 $ NEON (7s,4p) -> [3s,2p] $ NEON (1d) $ S-TYPE FUNCTIONS 7 3 0 3598.97366300 -0.00532593 0.00000000 0.00000000 541.32073110 -0.03981742 0.00000000 0.00000000 122.90450060 -0.17914358 0.00000000 0.00000000 34.21661702 -0.46893583 0.00000000 0.00000000 10.65058412 -0.44782538 0.00000000 0.00000000 1.35459540 0.00000000 1.00000000 0.00000000 0.41919363 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.42405379 -0.04603194 0.00000000 6.28225110 -0.23993183 0.00000000 1.69787151 -0.50871725 0.00000000 0.43300700 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.88800000 1.00000000 a 11 $ SODIUM (10s,5p) -> [4s,1p] $ SODIUM (1p) $ S-TYPE FUNCTIONS 10 4 0 4098.20039100 -0.00585359 0.00000000 0.00000000 0.00000000 616.49374030 -0.04364716 0.00000000 0.00000000 0.00000000 139.96644000 -0.19431466 0.00000000 0.00000000 0.00000000 39.07344105 -0.48685066 0.00000000 0.00000000 0.00000000 11.92984721 -0.41881705 0.00000000 0.00000000 0.00000000 20.65996603 0.00000000 0.08594969 0.00000000 0.00000000 1.98388610 0.00000000 -0.56359144 0.00000000 0.00000000 0.64836324 0.00000000 -0.51954009 0.00000000 0.00000000 0.05244397 0.00000000 0.00000000 1.00000000 0.00000000 0.02804816 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 75.40186202 0.01543536 0.00000000 17.27481898 0.09973829 0.00000000 5.18423474 0.31209594 0.00000000 1.66012120 0.49295675 0.00000000 0.51232529 0.32420398 0.00000000 0.52000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (10s,5p) -> [4s,1p] $ MAGNESIUM (1p) $ S-TYPE FUNCTIONS 10 4 0 4953.83392000 -0.00577790 0.00000000 0.00000000 0.00000000 745.18044150 -0.04312476 0.00000000 0.00000000 0.00000000 169.21604970 -0.19268217 0.00000000 0.00000000 0.00000000 47.30067202 -0.48641439 0.00000000 0.00000000 0.00000000 14.46133697 -0.42550894 0.00000000 0.00000000 0.00000000 24.76817479 0.00000000 0.08795697 0.00000000 0.00000000 2.49409453 0.00000000 -0.55165058 0.00000000 0.00000000 0.87807585 0.00000000 -0.53443295 0.00000000 0.00000000 0.08721278 0.00000000 0.00000000 1.00000000 0.00000000 0.03359929 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 98.05301049 -0.01448056 0.00000000 22.58693228 -0.09549575 0.00000000 6.83915098 -0.30787673 0.00000000 2.23328438 -0.49936293 0.00000000 0.71606599 -0.31503476 0.00000000 0.18914796 0.00000000 1.00000000 a 13 $ ALUMINUM (10s,7p) -> [4s,3p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 10 4 0 5887.57270300 0.00134833 0.00000000 0.00000000 0.00000000 885.61226000 0.01007158 0.00000000 0.00000000 0.00000000 201.13604900 0.04513245 0.00000000 0.00000000 0.00000000 56.28497467 0.11461268 0.00000000 0.00000000 0.00000000 17.22955124 0.10159609 0.00000000 0.00000000 0.00000000 29.34024992 0.00000000 0.06934745 0.00000000 0.00000000 3.04396304 0.00000000 -0.42528118 0.00000000 0.00000000 1.12855395 0.00000000 -0.41449832 0.00000000 0.00000000 0.14234175 0.00000000 0.00000000 1.00000000 0.00000000 0.05440019 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 145.11918810 0.00639634 0.00000000 0.00000000 33.71789483 0.04418936 0.00000000 0.00000000 10.36986308 0.15581576 0.00000000 0.00000000 3.51356160 0.28635287 0.00000000 0.00000000 1.19800503 0.22921423 0.00000000 0.00000000 0.26583006 0.00000000 1.00000000 0.00000000 0.71003362 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.30000000 1.00000000 a 14 $ SILICON (10s,7p) -> [4s,3p] $ SILICON (1d) $ S-TYPE FUNCTIONS 10 4 0 6903.71186900 0.00133740 0.00000000 0.00000000 0.00000000 1038.43464200 0.00999665 0.00000000 0.00000000 0.00000000 235.87581480 0.04491017 0.00000000 0.00000000 0.00000000 66.06938517 0.11463639 0.00000000 0.00000000 0.00000000 20.24794576 0.10280064 0.00000000 0.00000000 0.00000000 34.35348173 0.00000000 0.07083729 0.00000000 0.00000000 3.63707882 0.00000000 -0.43028836 0.00000000 0.00000000 1.40020486 0.00000000 -0.41382775 0.00000000 0.00000000 0.20484415 0.00000000 0.00000000 1.00000000 0.00000000 0.07799410 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 179.83907370 0.00619167 0.00000000 0.00000000 41.90725885 0.04339943 0.00000000 0.00000000 12.95529437 0.15632019 0.00000000 0.00000000 4.43832674 0.29419997 0.00000000 0.00000000 1.54622479 0.23536824 0.00000000 0.00000000 0.35607612 0.00000000 1.00000000 0.00000000 0.10008514 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.35000000 1.00000000 a 15 $ PHOSPHORUS (10s,7p) -> [4s,3p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 10 4 0 8002.47951100 0.00575035 0.00000000 0.00000000 0.00000000 1203.68135900 0.04300763 0.00000000 0.00000000 0.00000000 273.44227030 0.19363986 0.00000000 0.00000000 0.00000000 76.65554152 0.49651693 0.00000000 0.00000000 0.00000000 23.51692744 0.44983262 0.00000000 0.00000000 0.00000000 39.79168344 0.00000000 0.09518813 0.00000000 0.00000000 4.27703433 0.00000000 -0.57649840 0.00000000 0.00000000 1.69402569 0.00000000 -0.54239584 0.00000000 0.00000000 0.27567675 0.00000000 0.00000000 1.00000000 0.00000000 0.10495590 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 219.50755820 0.00921006 0.00000000 0.00000000 51.27415503 0.06540977 0.00000000 0.00000000 15.92159589 0.24033730 0.00000000 0.00000000 5.50699135 0.46318322 0.00000000 0.00000000 1.95377194 0.37392563 0.00000000 0.00000000 0.47803398 0.00000000 1.00000000 0.00000000 0.13657953 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 a 16 $ SULFUR (10s,7p) -> [4s,3p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 10 4 0 9184.93030100 -0.00222944 0.00000000 0.00000000 0.00000000 1381.51055000 -0.01668303 0.00000000 0.00000000 0.00000000 313.87147580 -0.07526244 0.00000000 0.00000000 0.00000000 88.05387062 -0.19376827 0.00000000 0.00000000 0.00000000 27.03991491 -0.17718021 0.00000000 0.00000000 0.00000000 45.64873130 0.00000000 -0.10736063 0.00000000 0.00000000 4.96645223 0.00000000 0.65066293 0.00000000 0.00000000 2.01162420 0.00000000 0.59712155 0.00000000 0.00000000 0.35661077 0.00000000 0.00000000 1.00000000 0.00000000 0.13507221 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 261.98233440 -0.00927299 0.00000000 0.00000000 61.30689474 -0.06654767 0.00000000 0.00000000 19.10372989 -0.24828596 0.00000000 0.00000000 6.65677204 -0.48703847 0.00000000 0.00000000 2.39596352 -0.39337850 0.00000000 0.00000000 0.61776162 0.00000000 1.00000000 0.00000000 0.16993377 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.55000000 1.00000000 a 17 $ CHLORINE (10s,7p) -> [4s,3p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 10 4 0 10449.82757 0.00197084 0.00000000 0.00000000 0.00000000 1571.73652200 0.01475473 0.00000000 0.00000000 0.00000000 357.12065520 0.06667911 0.00000000 0.00000000 0.00000000 100.25185940 0.17228924 0.00000000 0.00000000 0.00000000 30.81272755 0.15883786 0.00000000 0.00000000 0.00000000 51.92378943 0.00000000 -0.10009299 0.00000000 0.00000000 5.70457610 0.00000000 0.60841753 0.00000000 0.00000000 2.35083768 0.00000000 0.54352153 0.00000000 0.00000000 0.44605125 0.00000000 0.00000000 1.00000000 0.00000000 0.16848856 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 307.66790570 -0.00878015 0.00000000 0.00000000 72.10201551 -0.06356336 0.00000000 0.00000000 22.53268026 -0.24016428 0.00000000 0.00000000 7.89917654 -0.47798867 0.00000000 0.00000000 2.87672683 -0.38515850 0.00000000 0.00000000 0.77459364 0.00000000 1.00000000 0.00000000 0.21037700 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.65000000 1.00000000 a 18 $ ARGON (10s,7p) -> [4s,3p] $ ARGON (1d) $ S-TYPE FUNCTIONS 10 4 0 11797.11977 0.00202145 0.00000000 0.00000000 0.00000000 1774.35227500 0.01513985 0.00000000 0.00000000 0.00000000 403.18875730 0.06852540 0.00000000 0.00000000 0.00000000 113.24934000 0.17762929 0.00000000 0.00000000 0.00000000 34.83529819 0.16496495 0.00000000 0.00000000 0.00000000 58.61477504 0.00000000 -0.10343394 0.00000000 0.00000000 6.49220451 0.00000000 0.63133366 0.00000000 0.00000000 2.71170144 0.00000000 0.54887572 0.00000000 0.00000000 0.54412975 0.00000000 0.00000000 1.00000000 0.00000000 0.20517411 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 356.28707260 -0.00873218 0.00000000 0.00000000 83.59313287 -0.06368032 0.00000000 0.00000000 26.18670403 -0.24311907 0.00000000 0.00000000 9.22572759 -0.48956070 0.00000000 0.00000000 3.39227549 -0.39229190 0.00000000 0.00000000 0.94740534 0.00000000 1.00000000 0.00000000 0.25659135 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.96900000 1.00000000 a 19 $ POTASSIUM (14s,8p) -> [5s,2p] $ POTASSIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 31478.74676 0.00398387 0.00000000 0.00000000 0.00000000 0.00000000 4726.88760700 0.03050176 0.00000000 0.00000000 0.00000000 0.00000000 1075.43453500 0.15073753 0.00000000 0.00000000 0.00000000 0.00000000 303.39811020 0.51912940 0.00000000 0.00000000 0.00000000 0.00000000 98.32711283 1.03669570 0.00000000 0.00000000 0.00000000 0.00000000 33.63622218 0.76398963 0.00000000 0.00000000 0.00000000 0.00000000 65.63920996 0.00000000 -0.28242617 0.00000000 0.00000000 0.00000000 7.31625922 0.00000000 1.69149359 0.00000000 0.00000000 0.00000000 2.89025801 0.00000000 1.29653320 0.00000000 0.00000000 0.00000000 4.54597490 0.00000000 0.00000000 -0.00763436 0.00000000 0.00000000 0.70404124 0.00000000 0.00000000 0.02563572 0.00000000 0.00000000 0.28266889 0.00000000 0.00000000 0.01660686 0.00000000 0.00000000 0.02905816 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01211164 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 361.22492150 0.02090648 0.00000000 0.00000000 84.67022217 0.15043642 0.00000000 0.00000000 26.46908824 0.55440061 0.00000000 0.00000000 9.26580776 1.04090100 0.00000000 0.00000000 3.34233883 0.67825341 0.00000000 0.00000000 1.51008761 0.00000000 0.75248191 0.00000000 0.56568375 0.00000000 1.37085850 0.00000000 0.20817009 0.00000000 0.66047633 0.00000000 0.41737000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (14s,8p) -> [5s,2p] $ CALCIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 35138.71393 0.00394825 0.00000000 0.00000000 0.00000000 0.00000000 5276.41113500 0.03023424 0.00000000 0.00000000 0.00000000 0.00000000 1200.46925900 0.14952020 0.00000000 0.00000000 0.00000000 0.00000000 338.71810540 0.51597346 0.00000000 0.00000000 0.00000000 0.00000000 109.85385920 1.03395103 0.00000000 0.00000000 0.00000000 0.00000000 37.60888030 0.76937934 0.00000000 0.00000000 0.00000000 0.00000000 73.10797755 0.00000000 -0.28268525 0.00000000 0.00000000 0.00000000 8.24077057 0.00000000 1.67960921 0.00000000 0.00000000 0.00000000 3.29598130 0.00000000 1.28037660 0.00000000 0.00000000 0.00000000 5.23418009 0.00000000 0.00000000 -0.00768686 0.00000000 0.00000000 0.84187221 0.00000000 0.00000000 0.02538238 0.00000000 0.00000000 0.36510294 0.00000000 0.00000000 0.01651217 0.00000000 0.00000000 0.05122240 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01982511 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 413.11313890 0.02032714 0.00000000 0.00000000 96.93578622 0.14730276 0.00000000 0.00000000 30.37215466 0.54887167 0.00000000 0.00000000 10.68477683 1.04406598 0.00000000 0.00000000 3.88212584 0.68653491 0.00000000 0.00000000 1.79930163 0.00000000 0.75410247 0.00000000 0.69189057 0.00000000 1.34092966 0.00000000 0.26364024 0.00000000 0.56391989 0.00000000 0.74979000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (14s,8p,5d) -> [5s,2p,2d] $ SCANDIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 38956.08180 0.00392932 0.00000000 0.00000000 0.00000000 0.00000000 5849.57336400 0.03009322 0.00000000 0.00000000 0.00000000 0.00000000 1330.88131500 0.14890371 0.00000000 0.00000000 0.00000000 0.00000000 375.55534170 0.51464283 0.00000000 0.00000000 0.00000000 0.00000000 121.87261370 1.03377081 0.00000000 0.00000000 0.00000000 0.00000000 41.76024373 0.77436852 0.00000000 0.00000000 0.00000000 0.00000000 81.06063395 0.00000000 -0.28318552 0.00000000 0.00000000 0.00000000 9.20598240 0.00000000 1.67708070 0.00000000 0.00000000 0.00000000 3.70632157 0.00000000 1.25947337 0.00000000 0.00000000 0.00000000 5.98889100 0.00000000 0.00000000 -0.00778214 0.00000000 0.00000000 0.97363432 0.00000000 0.00000000 0.02549969 0.00000000 0.00000000 0.42041019 0.00000000 0.00000000 0.01619156 0.00000000 0.00000000 0.05944055 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02289781 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 466.31481260 0.01998430 0.00000000 0.00000000 109.51217100 0.14561043 0.00000000 0.00000000 34.37592183 0.54687466 0.00000000 0.00000000 12.14209696 1.04790060 0.00000000 0.00000000 4.43367677 0.68894890 0.00000000 0.00000000 2.09712919 0.00000000 0.75619215 0.00000000 0.80977607 0.00000000 1.31782122 0.00000000 0.30834047 0.00000000 0.54312268 0.00000000 0.89748000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 19.24033493 0.02703908 0.00000000 5.11789959 0.13803685 0.00000000 1.65542788 0.34869086 0.00000000 0.54016356 0.48594186 0.00000000 0.16211215 0.00000000 1.00000000 a 22 $ TITANIUM (14s,8p,5d) -> [5s,2p,2d] $ TITANIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 42961.51218 0.00391276 0.00000000 0.00000000 0.00000000 0.00000000 6450.97591700 0.02996982 0.00000000 0.00000000 0.00000000 0.00000000 1467.72109200 0.14836353 0.00000000 0.00000000 0.00000000 0.00000000 414.20997350 0.51347285 0.00000000 0.00000000 0.00000000 0.00000000 134.48715840 1.03353655 0.00000000 0.00000000 0.00000000 0.00000000 46.12220980 0.77854234 0.00000000 0.00000000 0.00000000 0.00000000 89.44776254 0.00000000 -0.28385401 0.00000000 0.00000000 0.00000000 10.22334606 0.00000000 1.67727853 0.00000000 0.00000000 0.00000000 4.13537743 0.00000000 1.24119285 0.00000000 0.00000000 0.00000000 6.78961815 0.00000000 0.00000000 -0.00784000 0.00000000 0.00000000 1.11067307 0.00000000 0.00000000 0.02549549 0.00000000 0.00000000 0.47565976 0.00000000 0.00000000 0.01606117 0.00000000 0.00000000 0.06598696 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02521034 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 522.03684780 0.01975418 0.00000000 0.00000000 122.68649490 0.14460678 0.00000000 0.00000000 38.57290361 0.54669004 0.00000000 0.00000000 13.67216932 1.05316475 0.00000000 0.00000000 5.01185294 0.69111213 0.00000000 0.00000000 2.41319283 0.00000000 0.75803437 0.00000000 0.93252270 0.00000000 1.30362414 0.00000000 0.35429058 0.00000000 0.53638653 0.00000000 0.10156100 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 23.46512596 0.02653638 0.00000000 6.33325938 0.13796454 0.00000000 2.07664900 0.35312644 0.00000000 0.69027362 0.48647124 0.00000000 0.21088739 0.00000000 0.33026314 a 23 $ VANADIUM (14s,8p,5d) -> [5s,2p,2d] $ VANADIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 47160.37606 0.00144987 0.00000000 0.00000000 0.00000000 0.00000000 7081.41108700 0.01110644 0.00000000 0.00000000 0.00000000 0.00000000 1611.16212200 0.05500542 0.00000000 0.00000000 0.00000000 0.00000000 454.72940550 0.19060253 0.00000000 0.00000000 0.00000000 0.00000000 147.71321210 0.38435023 0.00000000 0.00000000 0.00000000 0.00000000 50.69953895 0.29095547 0.00000000 0.00000000 0.00000000 0.00000000 98.26249267 0.00000000 -0.10942338 0.00000000 0.00000000 0.00000000 11.29429310 0.00000000 0.64539490 0.00000000 0.00000000 0.00000000 4.58533601 0.00000000 0.47117881 0.00000000 0.00000000 0.00000000 7.63596896 0.00000000 0.00000000 -0.22454949 0.00000000 0.00000000 1.25398367 0.00000000 0.00000000 0.72594853 0.00000000 0.00000000 0.53271935 0.00000000 0.00000000 0.45560583 0.00000000 0.00000000 0.07224624 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02735809 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 580.55044990 0.00973151 0.00000000 0.00000000 136.52341130 0.07153124 0.00000000 0.00000000 42.98395882 0.27197688 0.00000000 0.00000000 15.28279876 0.52618989 0.00000000 0.00000000 5.62024952 0.34452533 0.00000000 0.00000000 2.74853864 0.00000000 0.34040396 0.00000000 1.06185501 0.00000000 0.57983996 0.00000000 0.40235519 0.00000000 0.23911643 0.00000000 0.11124800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 27.35843402 0.02664193 0.00000000 7.45406042 0.13995312 0.00000000 2.46339178 0.35751067 0.00000000 0.82480925 0.48488354 0.00000000 0.25257905 0.00000000 0.32332845 a 24 $ CHROMIUM (14s,8p,5d) -> [5s,2p,2d] $ CHROMIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 51528.08635 0.00144058 0.00000000 0.00000000 0.00000000 0.00000000 7737.21034900 0.01103620 0.00000000 0.00000000 0.00000000 0.00000000 1760.37484700 0.05467665 0.00000000 0.00000000 0.00000000 0.00000000 496.87706540 0.18965038 0.00000000 0.00000000 0.00000000 0.00000000 161.46520600 0.38295413 0.00000000 0.00000000 0.00000000 0.00000000 55.46635227 0.29090051 0.00000000 0.00000000 0.00000000 0.00000000 107.54733000 0.00000000 -0.10932281 0.00000000 0.00000000 0.00000000 12.40867190 0.00000000 0.64472599 0.00000000 0.00000000 0.00000000 5.04236288 0.00000000 0.46262713 0.00000000 0.00000000 0.00000000 8.54616402 0.00000000 0.00000000 -0.22711013 0.00000000 0.00000000 1.39004412 0.00000000 0.00000000 0.73301528 0.00000000 0.00000000 0.56066603 0.00000000 0.00000000 0.44225565 0.00000000 0.00000000 0.07148371 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02825069 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 640.48536100 0.00961267 0.00000000 0.00000000 150.69711190 0.07088983 0.00000000 0.00000000 47.50375530 0.27065259 0.00000000 0.00000000 16.93412017 0.52437343 0.00000000 0.00000000 6.24096806 0.34107995 0.00000000 0.00000000 3.08854632 0.00000000 0.33973987 0.00000000 1.17910478 0.00000000 0.57272063 0.00000000 0.43369774 0.00000000 0.24582728 0.00000000 0.12067500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 27.55947943 0.03061249 0.00000000 7.46870203 0.15593271 0.00000000 2.43459036 0.36984421 0.00000000 0.78244755 0.47071118 0.00000000 0.21995774 0.00000000 0.33941650 a 25 $ MANGANESE (14s,8p,5d) -> [5s,2p,2d] $ MANGANESE (1p) $ S-TYPE FUNCTIONS 14 5 0 56137.00904 0.00143213 0.00000000 0.00000000 0.00000000 0.00000000 8429.20639400 0.01097251 0.00000000 0.00000000 0.00000000 0.00000000 1917.82772300 0.05438247 0.00000000 0.00000000 0.00000000 0.00000000 541.36230200 0.18884335 0.00000000 0.00000000 0.00000000 0.00000000 176.00069140 0.38198025 0.00000000 0.00000000 0.00000000 0.00000000 60.50047701 0.29156773 0.00000000 0.00000000 0.00000000 0.00000000 117.17282880 0.00000000 -0.10933661 0.00000000 0.00000000 0.00000000 13.59697337 0.00000000 0.64305039 0.00000000 0.00000000 0.00000000 5.54839963 0.00000000 0.45848971 0.00000000 0.00000000 0.00000000 9.46628535 0.00000000 0.00000000 -0.22538977 0.00000000 0.00000000 1.55950061 0.00000000 0.00000000 0.72307759 0.00000000 0.00000000 0.65230206 0.00000000 0.00000000 0.45300722 0.00000000 0.00000000 0.08400373 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03125610 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 706.00497540 0.00950555 0.00000000 0.00000000 166.19728820 0.07035627 0.00000000 0.00000000 52.45206191 0.27005557 0.00000000 0.00000000 18.74693286 0.52574345 0.00000000 0.00000000 6.92829916 0.34254033 0.00000000 0.00000000 3.47722049 0.00000000 0.33994074 0.00000000 1.34069065 0.00000000 0.57203836 0.00000000 0.50498803 0.00000000 0.23847606 0.00000000 0.12765000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 35.42326493 0.02698530 0.00000000 9.78142215 0.14383459 0.00000000 3.26734888 0.36418958 0.00000000 1.10264722 0.48152671 0.00000000 0.33743206 0.00000000 0.31458754 a 26 $ IRON (14s,8p,5d) -> [5s,2p,2d] $ IRON (1p) $ S-TYPE FUNCTIONS 14 5 0 60923.64064 0.00143023 0.00000000 0.00000000 0.00000000 0.00000000 9147.88939800 0.01095879 0.00000000 0.00000000 0.00000000 0.00000000 2081.35059300 0.05433255 0.00000000 0.00000000 0.00000000 0.00000000 587.55977070 0.18884995 0.00000000 0.00000000 0.00000000 0.00000000 191.09043990 0.38253070 0.00000000 0.00000000 0.00000000 0.00000000 65.73273011 0.29308336 0.00000000 0.00000000 0.00000000 0.00000000 127.25891930 0.00000000 -0.10964565 0.00000000 0.00000000 0.00000000 14.83091301 0.00000000 0.64387631 0.00000000 0.00000000 0.00000000 6.06533074 0.00000000 0.45472347 0.00000000 0.00000000 0.00000000 10.44994371 0.00000000 0.00000000 -0.22539640 0.00000000 0.00000000 1.72452280 0.00000000 0.00000000 0.72164398 0.00000000 0.00000000 0.71772177 0.00000000 0.00000000 0.44985493 0.00000000 0.00000000 0.09144983 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03370669 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 773.43750990 0.00943257 0.00000000 0.00000000 182.15149710 0.07002962 0.00000000 0.00000000 57.54727276 0.26993652 0.00000000 0.00000000 20.61498894 0.52700011 0.00000000 0.00000000 7.63485579 0.34284148 0.00000000 0.00000000 3.87193280 0.00000000 0.33974403 0.00000000 1.49247241 0.00000000 0.56842594 0.00000000 0.56061285 0.00000000 0.23649366 0.00000000 0.13491500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 38.96813342 0.02787966 0.00000000 10.80006708 0.14858320 0.00000000 3.61364580 0.36905479 0.00000000 1.21299679 0.47745101 0.00000000 0.36524393 0.00000000 0.31418142 a 27 $ COBALT (14s,8p,5d) -> [5s,2p,2d] $ COBALT (1p) $ S-TYPE FUNCTIONS 14 5 0 65902.20826 0.00142846 0.00000000 0.00000000 0.00000000 0.00000000 9895.38960300 0.01094607 0.00000000 0.00000000 0.00000000 0.00000000 2251.43057900 0.05428595 0.00000000 0.00000000 0.00000000 0.00000000 635.61097080 0.18885179 0.00000000 0.00000000 0.00000000 0.00000000 206.78820680 0.38301635 0.00000000 0.00000000 0.00000000 0.00000000 71.17924297 0.29443551 0.00000000 0.00000000 0.00000000 0.00000000 137.77268040 0.00000000 -0.10990222 0.00000000 0.00000000 0.00000000 16.11807924 0.00000000 0.64455537 0.00000000 0.00000000 0.00000000 6.60303277 0.00000000 0.45116788 0.00000000 0.00000000 0.00000000 11.47991579 0.00000000 0.00000000 -0.22593847 0.00000000 0.00000000 1.89564263 0.00000000 0.00000000 0.72231409 0.00000000 0.00000000 0.78466232 0.00000000 0.00000000 0.44903812 0.00000000 0.00000000 0.09842577 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03594574 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 843.64358580 0.00938661 0.00000000 0.00000000 198.76386990 0.06988021 0.00000000 0.00000000 62.85496310 0.27037070 0.00000000 0.00000000 22.56284228 0.52904787 0.00000000 0.00000000 8.37132091 0.34357030 0.00000000 0.00000000 4.28587198 0.00000000 0.34027999 0.00000000 1.65080418 0.00000000 0.56693392 0.00000000 0.61834231 0.00000000 0.23617980 0.00000000 0.14130800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 42.92786761 0.02848779 0.00000000 11.94253305 0.15206951 0.00000000 4.00464957 0.37310914 0.00000000 1.34131938 0.47549838 0.00000000 0.40015010 0.00000000 0.31346831 a 28 $ NICKEL (14s,8p,5d) -> [5s,2p,2d] $ NICKEL (1p) $ S-TYPE FUNCTIONS 14 5 0 71074.80321 0.00142604 0.00000000 0.00000000 0.00000000 0.00000000 10672.02094 0.01092824 0.00000000 0.00000000 0.00000000 0.00000000 2428.13890100 0.05421263 0.00000000 0.00000000 0.00000000 0.00000000 685.53595150 0.18874769 0.00000000 0.00000000 0.00000000 0.00000000 223.10072860 0.38324617 0.00000000 0.00000000 0.00000000 0.00000000 76.84201404 0.29550637 0.00000000 0.00000000 0.00000000 0.00000000 148.71122020 0.00000000 -0.11014443 0.00000000 0.00000000 0.00000000 17.45915499 0.00000000 0.64521427 0.00000000 0.00000000 0.00000000 7.16252807 0.00000000 0.44797838 0.00000000 0.00000000 0.00000000 12.55613713 0.00000000 0.00000000 -0.22645403 0.00000000 0.00000000 2.07357405 0.00000000 0.00000000 0.72320959 0.00000000 0.00000000 0.85382641 0.00000000 0.00000000 0.44868026 0.00000000 0.00000000 0.10536766 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03813409 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 916.73608660 0.00934396 0.00000000 0.00000000 216.06139910 0.06973737 0.00000000 0.00000000 68.38391482 0.27073495 0.00000000 0.00000000 24.59384395 0.53078302 0.00000000 0.00000000 9.13929602 0.34410229 0.00000000 0.00000000 4.71933717 0.00000000 0.34076082 0.00000000 1.81618492 0.00000000 0.56580170 0.00000000 0.67840751 0.00000000 0.23616717 0.00000000 0.14658800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 47.09383211 0.02898232 0.00000000 13.14646397 0.15494996 0.00000000 4.41705489 0.37633115 0.00000000 1.47715651 0.47365096 0.00000000 0.43735922 0.00000000 0.31247838 a 29 $ COPPER (14s,8p,5d) -> [5s,2p,2d] $ COPPER (1p) $ S-TYPE FUNCTIONS 14 5 0 76381.34806 0.00143361 0.00000000 0.00000000 0.00000000 0.00000000 11468.77750 0.01098675 0.00000000 0.00000000 0.00000000 0.00000000 2609.42464900 0.05451365 0.00000000 0.00000000 0.00000000 0.00000000 736.75033100 0.18990128 0.00000000 0.00000000 0.00000000 0.00000000 239.82419960 0.38581959 0.00000000 0.00000000 0.00000000 0.00000000 82.65682925 0.29790607 0.00000000 0.00000000 0.00000000 0.00000000 160.13544200 0.00000000 -0.11146779 0.00000000 0.00000000 0.00000000 18.83417770 0.00000000 0.65349301 0.00000000 0.00000000 0.00000000 7.71765957 0.00000000 0.44770534 0.00000000 0.00000000 0.00000000 13.71084672 0.00000000 0.00000000 -0.22870911 0.00000000 0.00000000 2.23498957 0.00000000 0.00000000 0.73464423 0.00000000 0.00000000 0.87818360 0.00000000 0.00000000 0.43273071 0.00000000 0.00000000 0.08718746 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03296911 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 991.24075780 0.00938785 0.00000000 0.00000000 233.69376120 0.07020828 0.00000000 0.00000000 74.02093093 0.27323522 0.00000000 0.00000000 26.66496745 0.53580793 0.00000000 0.00000000 9.91920875 0.34575795 0.00000000 0.00000000 5.15195539 0.00000000 0.34229108 0.00000000 1.96382058 0.00000000 0.56456592 0.00000000 0.71560097 0.00000000 0.24078584 0.00000000 0.15506500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 47.33504959 0.03237555 0.00000000 13.16166608 0.16810219 0.00000000 4.36937772 0.38477708 0.00000000 1.41329251 0.46147880 0.00000000 0.38878001 0.00000000 0.32388873 a 30 $ ZINC (13s,8p,5d) -> [5s,2p,2d] $ ZINC (1p) $ S-TYPE FUNCTIONS 14 5 0 82000.71163 0.00142108 0.00000000 0.00000000 0.00000000 0.00000000 12312.47178 0.01089150 0.00000000 0.00000000 0.00000000 0.00000000 2801.39441900 0.05405719 0.00000000 0.00000000 0.00000000 0.00000000 790.99424300 0.18847464 0.00000000 0.00000000 0.00000000 0.00000000 257.56551080 0.38346549 0.00000000 0.00000000 0.00000000 0.00000000 88.81493340 0.29723794 0.00000000 0.00000000 0.00000000 0.00000000 171.86353720 0.00000000 -0.11051850 0.00000000 0.00000000 0.00000000 20.30253478 0.00000000 0.64607717 0.00000000 0.00000000 0.00000000 8.34641231 0.00000000 0.44220117 0.00000000 0.00000000 0.00000000 14.84753694 0.00000000 0.00000000 -0.22705309 0.00000000 0.00000000 2.44950295 0.00000000 0.00000000 0.72433218 0.00000000 0.00000000 0.99845822 0.00000000 0.00000000 0.44836496 0.00000000 0.00000000 0.11891308 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04229743 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 3 0 1071.51853700 0.00927678 0.00000000 0.00000000 252.69712150 0.06954115 0.00000000 0.00000000 80.10082913 0.27156773 0.00000000 0.00000000 28.90339317 0.53401356 0.00000000 0.00000000 10.76889988 0.34501323 0.00000000 0.00000000 5.64462125 0.00000000 0.34129600 0.00000000 2.16782913 0.00000000 0.56390522 0.00000000 0.80540898 0.00000000 0.23676110 0.00000000 0.16245500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 56.08893919 0.02958887 0.00000000 15.75190892 0.15872571 0.00000000 5.31158124 0.37976229 0.00000000 1.77379049 0.46898959 0.00000000 0.51975584 0.00000000 0.30907149 a 31 $ GALLIUM (14s,10p,5d) -> [5s,4p,2d] $ GALLIUM (1d) $ S-TYPE FUNCTIONS 14 5 0 87842.12630 0.00142716 0.00000000 0.00000000 0.00000000 0.00000000 13189.49640 0.01093889 0.00000000 0.00000000 0.00000000 0.00000000 3000.94821400 0.05430820 0.00000000 0.00000000 0.00000000 0.00000000 847.38425970 0.18951056 0.00000000 0.00000000 0.00000000 0.00000000 276.00980640 0.38615186 0.00000000 0.00000000 0.00000000 0.00000000 95.21667207 0.30051083 0.00000000 0.00000000 0.00000000 0.00000000 184.00703970 0.00000000 -0.11124462 0.00000000 0.00000000 0.00000000 21.82705143 0.00000000 0.64831323 0.00000000 0.00000000 0.00000000 9.00269638 0.00000000 0.44358384 0.00000000 0.00000000 0.00000000 16.03317694 0.00000000 0.00000000 -0.23014300 0.00000000 0.00000000 2.67077249 0.00000000 0.00000000 0.72946862 0.00000000 0.00000000 1.12528342 0.00000000 0.00000000 0.46214977 0.00000000 0.00000000 0.15967609 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05764304 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1167.26658400 0.00909740 0.00000000 0.00000000 0.00000000 275.38062790 0.06845627 0.00000000 0.00000000 0.00000000 87.37507307 0.26922294 0.00000000 0.00000000 0.00000000 31.59725467 0.53507898 0.00000000 0.00000000 0.00000000 11.82412280 0.35279063 0.00000000 0.00000000 0.00000000 6.28818451 0.00000000 0.33938245 0.00000000 0.00000000 2.51998532 0.00000000 0.56871948 0.00000000 0.00000000 1.01697263 0.00000000 0.27717695 0.00000000 0.00000000 0.24748374 0.00000000 0.00000000 1.00000000 0.00000000 0.06668529 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 65.35423767 0.02737015 0.00000000 0.00000000 18.50465675 0.15099464 0.00000000 0.00000000 6.31796206 0.37485329 0.00000000 0.00000000 2.16413894 0.47510607 0.00000000 0.00000000 0.66693093 0.00000000 0.29843287 0.00000000 0.20700000 0.00000000 0.00000000 1.00000000 a 32 $ GERMANIUM (14s,10p,5d) -> [5s,4p,2d] $ GERMANIUM (1d) $ S-TYPE FUNCTIONS 14 5 0 93889.83664 0.00142340 0.00000000 0.00000000 0.00000000 0.00000000 14097.49753 0.01091080 0.00000000 0.00000000 0.00000000 0.00000000 3207.54773100 0.05418371 0.00000000 0.00000000 0.00000000 0.00000000 905.76727270 0.18922820 0.00000000 0.00000000 0.00000000 0.00000000 295.11014690 0.38612847 0.00000000 0.00000000 0.00000000 0.00000000 101.84713140 0.30164051 0.00000000 0.00000000 0.00000000 0.00000000 196.56719660 0.00000000 -0.11118771 0.00000000 0.00000000 0.00000000 23.40529252 0.00000000 0.64616007 0.00000000 0.00000000 0.00000000 9.68391167 0.00000000 0.44188905 0.00000000 0.00000000 0.00000000 17.26973654 0.00000000 0.00000000 -0.23027421 0.00000000 0.00000000 2.89646222 0.00000000 0.00000000 0.73017169 0.00000000 0.00000000 1.25536214 0.00000000 0.00000000 0.46197222 0.00000000 0.00000000 0.20213081 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07386791 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1259.20860000 0.00901155 0.00000000 0.00000000 0.00000000 297.15626380 0.06798684 0.00000000 0.00000000 0.00000000 94.35338752 0.26853856 0.00000000 0.00000000 0.00000000 34.17632968 0.53659649 0.00000000 0.00000000 0.00000000 12.81613962 0.35633515 0.00000000 0.00000000 0.00000000 6.84710298 0.00000000 0.33900693 0.00000000 0.00000000 2.77173639 0.00000000 0.56809365 0.00000000 0.00000000 1.14584182 0.00000000 0.27246540 0.00000000 0.00000000 0.30679632 0.00000000 0.00000000 1.00000000 0.00000000 0.08928364 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.78216818 0.02575586 0.00000000 0.00000000 21.31084976 0.14536816 0.00000000 0.00000000 7.34647924 0.37134210 0.00000000 0.00000000 2.56562714 0.48002998 0.00000000 0.00000000 0.81981773 0.00000000 0.28978791 0.00000000 0.24600000 0.00000000 0.00000000 1.00000000 a 33 $ ARSENIC (14s,10p,5d) -> [5s,4p,2d] $ ARSENIC (1d) $ S-TYPE FUNCTIONS 14 5 0 100146.52550 0.00142583 0.00000000 0.00000000 0.00000000 0.00000000 15036.86171 0.01093018 0.00000000 0.00000000 0.00000000 0.00000000 3421.29028300 0.05429417 0.00000000 0.00000000 0.00000000 0.00000000 966.16965720 0.18976078 0.00000000 0.00000000 0.00000000 0.00000000 314.87394030 0.38775195 0.00000000 0.00000000 0.00000000 0.00000000 108.70823790 0.30402812 0.00000000 0.00000000 0.00000000 0.00000000 209.54238950 0.00000000 -0.11162094 0.00000000 0.00000000 0.00000000 25.03822114 0.00000000 0.64697608 0.00000000 0.00000000 0.00000000 10.39096434 0.00000000 0.44223609 0.00000000 0.00000000 0.00000000 18.55509009 0.00000000 0.00000000 -0.22994191 0.00000000 0.00000000 3.12812175 0.00000000 0.00000000 0.73319108 0.00000000 0.00000000 1.38848851 0.00000000 0.00000000 0.45533654 0.00000000 0.00000000 0.24714362 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09142943 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1355.64435100 0.00891825 0.00000000 0.00000000 0.00000000 319.99929270 0.06745475 0.00000000 0.00000000 0.00000000 101.67734090 0.26759772 0.00000000 0.00000000 0.00000000 36.88632384 0.53776845 0.00000000 0.00000000 0.00000000 13.86111591 0.35992570 0.00000000 0.00000000 0.00000000 7.42606669 0.00000000 0.34036850 0.00000000 0.00000000 3.03162472 0.00000000 0.57030149 0.00000000 0.00000000 1.27830783 0.00000000 0.26606170 0.00000000 0.00000000 0.37568503 0.00000000 0.00000000 1.00000000 0.00000000 0.11394805 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 84.44551454 0.02451840 0.00000000 0.00000000 24.19041610 0.14107455 0.00000000 0.00000000 8.40450151 0.36875229 0.00000000 0.00000000 2.98089708 0.48409561 0.00000000 0.00000000 0.97909243 0.00000000 0.28250269 0.00000000 0.29300000 0.00000000 0.00000000 1.00000000 a 34 $ SELENIUM (14s,10p,5d) -> [5s,4p,2d] $ SELENIUM (1d) $ S-TYPE FUNCTIONS 14 5 0 106612.20030 0.00142749 0.00000000 0.00000000 0.00000000 0.00000000 16007.60470 0.01094353 0.00000000 0.00000000 0.00000000 0.00000000 3642.16997100 0.05437417 0.00000000 0.00000000 0.00000000 0.00000000 1028.59129900 0.19018093 0.00000000 0.00000000 0.00000000 0.00000000 335.30298890 0.38913022 0.00000000 0.00000000 0.00000000 0.00000000 115.80129150 0.30620207 0.00000000 0.00000000 0.00000000 0.00000000 222.93325020 0.00000000 -0.11198808 0.00000000 0.00000000 0.00000000 26.72625793 0.00000000 0.64752124 0.00000000 0.00000000 0.00000000 11.12450192 0.00000000 0.44241977 0.00000000 0.00000000 0.00000000 19.88852006 0.00000000 0.00000000 -0.22857228 0.00000000 0.00000000 3.36684738 0.00000000 0.00000000 0.73591360 0.00000000 0.00000000 1.52492778 0.00000000 0.00000000 0.44330200 0.00000000 0.00000000 0.29630038 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11009289 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1455.90681200 0.00882036 0.00000000 0.00000000 0.00000000 343.75101830 0.06687585 0.00000000 0.00000000 0.00000000 109.29554960 0.26640578 0.00000000 0.00000000 0.00000000 39.70771102 0.53834928 0.00000000 0.00000000 0.00000000 14.95018523 0.36303282 0.00000000 0.00000000 0.00000000 8.02089621 0.00000000 0.34153807 0.00000000 0.00000000 3.29346498 0.00000000 0.57257907 0.00000000 0.00000000 1.40586024 0.00000000 0.25549813 0.00000000 0.00000000 0.45076123 0.00000000 0.00000000 1.00000000 0.00000000 0.13353413 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 94.49402404 0.02349010 0.00000000 0.00000000 27.18818526 0.13747736 0.00000000 0.00000000 9.50915673 0.36649929 0.00000000 0.00000000 3.41705169 0.48750990 0.00000000 0.00000000 1.14795901 0.00000000 0.27657943 0.00000000 0.33800000 0.00000000 0.00000000 1.00000000 a 35 $ BROMINE (14s,10p,5d) -> [5s,4p,2d] $ BROMINE (1d) $ S-TYPE FUNCTIONS 14 5 0 113286.38780 0.00142830 0.00000000 0.00000000 0.00000000 0.00000000 17009.62630 0.01095042 0.00000000 0.00000000 0.00000000 0.00000000 3870.18425700 0.05442101 0.00000000 0.00000000 0.00000000 0.00000000 1093.03572300 0.19047908 0.00000000 0.00000000 0.00000000 0.00000000 356.39721800 0.39024643 0.00000000 0.00000000 0.00000000 0.00000000 123.12539640 0.30814433 0.00000000 0.00000000 0.00000000 0.00000000 236.74084010 0.00000000 -0.11228066 0.00000000 0.00000000 0.00000000 28.46866107 0.00000000 0.64775962 0.00000000 0.00000000 0.00000000 11.88344372 0.00000000 0.44235576 0.00000000 0.00000000 0.00000000 21.26963331 0.00000000 0.00000000 -0.22642576 0.00000000 0.00000000 3.61292268 0.00000000 0.00000000 0.73823712 0.00000000 0.00000000 1.66266490 0.00000000 0.00000000 0.42683869 0.00000000 0.00000000 0.34823793 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13019031 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1560.28018800 0.00871667 0.00000000 0.00000000 0.00000000 368.47859200 0.06624364 0.00000000 0.00000000 0.00000000 117.22978850 0.26495610 0.00000000 0.00000000 0.00000000 42.64890925 0.53839161 0.00000000 0.00000000 0.00000000 16.08722510 0.36579388 0.00000000 0.00000000 0.00000000 8.63528101 0.00000000 0.34248787 0.00000000 0.00000000 3.56136655 0.00000000 0.57500678 0.00000000 0.00000000 1.52926266 0.00000000 0.24330394 0.00000000 0.00000000 0.53064295 0.00000000 0.00000000 1.00000000 0.00000000 0.15702759 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 104.85518640 0.02265015 0.00000000 0.00000000 30.28114369 0.13455483 0.00000000 0.00000000 10.65139427 0.36474455 0.00000000 0.00000000 3.86994562 0.49044587 0.00000000 0.00000000 1.32408768 0.00000000 0.27137289 0.00000000 0.38900000 0.00000000 0.00000000 1.00000000 a 36 $ KRYPTON (14s,10p,5d) -> [5s,4p,2d] $ KRYPTON (1d) $ S-TYPE FUNCTIONS 14 5 0 120165.64880 0.00142942 0.00000000 0.00000000 0.00000000 0.00000000 18042.50017 0.01095960 0.00000000 0.00000000 0.00000000 0.00000000 4105.18003900 0.05447965 0.00000000 0.00000000 0.00000000 0.00000000 1159.44472500 0.19081239 0.00000000 0.00000000 0.00000000 0.00000000 378.13810350 0.39140446 0.00000000 0.00000000 0.00000000 0.00000000 130.67610050 0.31007347 0.00000000 0.00000000 0.00000000 0.00000000 250.96373350 0.00000000 -0.11258604 0.00000000 0.00000000 0.00000000 30.26593038 0.00000000 0.64816323 0.00000000 0.00000000 0.00000000 12.66811076 0.00000000 0.44240239 0.00000000 0.00000000 0.00000000 22.69794010 0.00000000 0.00000000 -0.22391965 0.00000000 0.00000000 3.86730174 0.00000000 0.00000000 0.74060953 0.00000000 0.00000000 1.80137067 0.00000000 0.00000000 0.40803658 0.00000000 0.00000000 0.40308639 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15170528 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1668.57366200 0.00862150 0.00000000 0.00000000 0.00000000 394.13862800 0.06566551 0.00000000 0.00000000 0.00000000 125.46644850 0.26366577 0.00000000 0.00000000 0.00000000 45.70499273 0.53867659 0.00000000 0.00000000 0.00000000 17.27013323 0.36865168 0.00000000 0.00000000 0.00000000 9.26994878 0.00000000 0.34346189 0.00000000 0.00000000 3.83646177 0.00000000 0.57784776 0.00000000 0.00000000 1.64671633 0.00000000 0.23075615 0.00000000 0.00000000 0.61479686 0.00000000 0.00000000 1.00000000 0.00000000 0.18319467 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 115.55868600 0.02194549 0.00000000 0.00000000 33.47798586 0.13211213 0.00000000 0.00000000 11.83445021 0.36333307 0.00000000 0.00000000 4.34082549 0.49300484 0.00000000 0.00000000 1.50792732 0.00000000 0.26676859 0.00000000 0.44300000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/6-311++Gss0000755000175000017500000003566713427502153011565 00000000000000$Basis = 6-311++G** $Elements supported $H He Li Be B C N O F Ne $ $ REFERENCE $Elements References $-------- ---------- $H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, $ J. Chem. Phys. 72, 650 (1980) $Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). $K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, $ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). $I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. $ 103, 1878 (1995) $ $ Polarization functions $Elements References $-------- ---------- $Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, $ J. Chem. Phys. 72, 650 (1980). $K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C. $ Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995) $ $ Diffuse functions $Elements Reference $-------- ---------- $ H, Li-Cl: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer, $ J. Comp. Chem. 4, 294 (1983). $ a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (1p) $ HYDROGEN (Diffuse s) $ S-TYPE FUNCTIONS 6 4 0 33.8650000 0.02549380 0.00000000 0.00000000 0.00000000 5.0947900 0.19037300 0.00000000 0.00000000 0.00000000 1.1587900 0.85216100 0.00000000 0.00000000 0.00000000 0.3258400 0.00000000 1.00000000 0.00000000 0.00000000 0.1027410 0.00000000 0.00000000 1.00000000 0.00000000 0.0360000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 5 3 0 98.1243000 0.02874520 0.00000000 0.00000000 14.7689000 0.20806100 0.00000000 0.00000000 3.3188300 0.83763500 0.00000000 0.00000000 0.8740470 0.00000000 1.00000000 0.00000000 0.2445640 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 3 $ LITHIUM (11s,5p) -> [4s,3p] $ LITHIUM (1d) $ LITHIUM (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 900.4600000 0.00228704 0.00000000 0.00000000 0.00000000 0.00000000 134.4330000 0.01763500 0.00000000 0.00000000 0.00000000 0.00000000 30.4365000 0.08734340 0.00000000 0.00000000 0.00000000 0.00000000 8.6263900 0.28097700 0.00000000 0.00000000 0.00000000 0.00000000 2.4833200 0.65874100 0.00000000 0.00000000 0.00000000 0.00000000 0.3031790 0.11871200 0.00000000 0.00000000 0.00000000 0.00000000 4.8689000 0.00000000 0.09332930 0.00000000 0.00000000 0.00000000 0.8569240 0.00000000 0.94304500 0.00000000 0.00000000 0.00000000 0.2432270 0.00000000 -0.00279827 0.00000000 0.00000000 0.00000000 0.0635070 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0243683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 4.8689000 0.03276610 0.00000000 0.00000000 0.00000000 0.8569240 0.15979200 0.00000000 0.00000000 0.00000000 0.2432270 0.88566700 0.00000000 0.00000000 0.00000000 0.0635070 0.00000000 1.00000000 0.00000000 0.00000000 0.0243683 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 a 4 $ BERYLLIUM (11s,5p) -> [4s,3p] $ BERYLLIUM (1d) $ BERYLLIUM (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 1682.8000000 0.00228574 0.00000000 0.00000000 0.00000000 0.00000000 251.7150000 0.01759380 0.00000000 0.00000000 0.00000000 0.00000000 57.4116000 0.08633150 0.00000000 0.00000000 0.00000000 0.00000000 16.5171000 0.28183500 0.00000000 0.00000000 0.00000000 0.00000000 4.8536400 0.64059400 0.00000000 0.00000000 0.00000000 0.00000000 0.6268630 0.14446700 0.00000000 0.00000000 0.00000000 0.00000000 8.3093800 0.00000000 0.10862100 0.00000000 0.00000000 0.00000000 1.7407500 0.00000000 0.92730100 0.00000000 0.00000000 0.00000000 0.4858160 0.00000000 -0.00297169 0.00000000 0.00000000 0.00000000 0.1636130 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0567285 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 8.3093800 0.03613440 0.00000000 0.00000000 0.00000000 1.7407500 0.21695800 0.00000000 0.00000000 0.00000000 0.4858160 0.84183900 0.00000000 0.00000000 0.00000000 0.1636130 0.00000000 1.00000000 0.00000000 0.00000000 0.0567285 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2550000 1.00000000 a 5 $ BORON (11s,5p) -> [4s,3p] $ BORON (1d) $ BORON (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 2858.8900000 0.00215375 0.00000000 0.00000000 0.00000000 0.00000000 428.1400000 0.01658230 0.00000000 0.00000000 0.00000000 0.00000000 97.5282000 0.08218700 0.00000000 0.00000000 0.00000000 0.00000000 27.9693000 0.27661800 0.00000000 0.00000000 0.00000000 0.00000000 8.2157700 0.62931600 0.00000000 0.00000000 0.00000000 0.00000000 1.1127800 0.17377000 0.00000000 0.00000000 0.00000000 0.00000000 13.2415000 0.00000000 0.11744300 0.00000000 0.00000000 0.00000000 3.0016600 0.00000000 0.91800200 0.00000000 0.00000000 0.00000000 0.9128560 0.00000000 -0.00265105 0.00000000 0.00000000 0.00000000 0.3154540 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0988563 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 13.2415000 0.04181000 0.00000000 0.00000000 0.00000000 3.0016600 0.23657500 0.00000000 0.00000000 0.00000000 0.9128560 0.81621400 0.00000000 0.00000000 0.00000000 0.3154540 0.00000000 1.00000000 0.00000000 0.00000000 0.0988563 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4010000 1.00000000 a 6 $ CARBON (11s,5p) -> [4s,3p] $ CARBON (1d) $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 4563.2400000 0.00196665 0.00000000 0.00000000 0.00000000 0.00000000 682.0240000 0.01523060 0.00000000 0.00000000 0.00000000 0.00000000 154.9730000 0.07612690 0.00000000 0.00000000 0.00000000 0.00000000 44.4553000 0.26080100 0.00000000 0.00000000 0.00000000 0.00000000 13.0290000 0.61646200 0.00000000 0.00000000 0.00000000 0.00000000 1.8277300 0.22100600 0.00000000 0.00000000 0.00000000 0.00000000 20.9642000 0.00000000 0.11466000 0.00000000 0.00000000 0.00000000 4.8033100 0.00000000 0.91999900 0.00000000 0.00000000 0.00000000 1.4593300 0.00000000 -0.00303068 0.00000000 0.00000000 0.00000000 0.4834560 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1455850 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 20.9642000 0.04024870 0.00000000 0.00000000 0.00000000 4.8033100 0.23759400 0.00000000 0.00000000 0.00000000 1.4593300 0.81585400 0.00000000 0.00000000 0.00000000 0.4834560 0.00000000 1.00000000 0.00000000 0.00000000 0.1455850 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6260000 1.00000000 a 7 $ NITROGEN (11s,5p) -> [4s,3p] $ NITROGEN (1d) $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 6293.4800000 0.00196979 0.00000000 0.00000000 0.00000000 0.00000000 949.0440000 0.01496130 0.00000000 0.00000000 0.00000000 0.00000000 218.7760000 0.07350060 0.00000000 0.00000000 0.00000000 0.00000000 63.6916000 0.24893700 0.00000000 0.00000000 0.00000000 0.00000000 18.8282000 0.60246000 0.00000000 0.00000000 0.00000000 0.00000000 2.7202300 0.25620200 0.00000000 0.00000000 0.00000000 0.00000000 30.6331000 0.00000000 0.11190600 0.00000000 0.00000000 0.00000000 7.0261400 0.00000000 0.92166600 0.00000000 0.00000000 0.00000000 2.1120500 0.00000000 -0.00256919 0.00000000 0.00000000 0.00000000 0.6840090 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2008780 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 30.6331000 0.03831190 0.00000000 0.00000000 0.00000000 7.0261400 0.23740300 0.00000000 0.00000000 0.00000000 2.1120500 0.81759200 0.00000000 0.00000000 0.00000000 0.6840090 0.00000000 1.00000000 0.00000000 0.00000000 0.2008780 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.9130000 1.00000000 a 8 $ OXYGEN (11s,5p) -> [4s,3p] $ OXYGEN (1d) $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 8588.5000000 0.00189515 0.00000000 0.00000000 0.00000000 0.00000000 1297.2300000 0.01438590 0.00000000 0.00000000 0.00000000 0.00000000 299.2960000 0.07073200 0.00000000 0.00000000 0.00000000 0.00000000 87.3771000 0.24000100 0.00000000 0.00000000 0.00000000 0.00000000 25.6789000 0.59479700 0.00000000 0.00000000 0.00000000 0.00000000 3.7400400 0.28080200 0.00000000 0.00000000 0.00000000 0.00000000 42.1175000 0.00000000 0.11388900 0.00000000 0.00000000 0.00000000 9.6283700 0.00000000 0.92081100 0.00000000 0.00000000 0.00000000 2.8533200 0.00000000 -0.00327447 0.00000000 0.00000000 0.00000000 0.9056610 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2556110 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 42.1175000 0.03651140 0.00000000 0.00000000 0.00000000 9.6283700 0.23715300 0.00000000 0.00000000 0.00000000 2.8533200 0.81970200 0.00000000 0.00000000 0.00000000 0.9056610 0.00000000 1.00000000 0.00000000 0.00000000 0.2556110 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.2920000 1.00000000 a 9 $ FLUORINE (11s,5p) -> [4s,3p] $ FLUORINE (1d) $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 12 5 0 11427.1000000 0.00180093 0.00000000 0.00000000 0.00000000 0.00000000 1722.3500000 0.01374190 0.00000000 0.00000000 0.00000000 0.00000000 395.7460000 0.06813340 0.00000000 0.00000000 0.00000000 0.00000000 115.1390000 0.23332500 0.00000000 0.00000000 0.00000000 0.00000000 33.6026000 0.58908600 0.00000000 0.00000000 0.00000000 0.00000000 4.9190100 0.29950500 0.00000000 0.00000000 0.00000000 0.00000000 55.4441000 0.00000000 0.11453600 0.00000000 0.00000000 0.00000000 12.6323000 0.00000000 0.92051200 0.00000000 0.00000000 0.00000000 3.7175600 0.00000000 -0.00337804 0.00000000 0.00000000 0.00000000 1.1654500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3218920 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 55.4441000 0.03546090 0.00000000 0.00000000 0.00000000 12.6323000 0.23745100 0.00000000 0.00000000 0.00000000 3.7175600 0.82045800 0.00000000 0.00000000 0.00000000 1.1654500 0.00000000 1.00000000 0.00000000 0.00000000 0.3218920 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.7500000 1.00000000 a 10 $ NEON (11s,5p) -> [4s,3p] $ NEON (1d) $ S-TYPE FUNCTIONS 11 4 0 13995.7000000 0.00183276 0.00000000 0.00000000 0.00000000 2117.1000000 0.01388270 0.00000000 0.00000000 0.00000000 490.4250000 0.06806870 0.00000000 0.00000000 0.00000000 143.8330000 0.23132800 0.00000000 0.00000000 0.00000000 41.9265000 0.58589000 0.00000000 0.00000000 0.00000000 6.1568400 0.30588300 0.00000000 0.00000000 0.00000000 69.1211000 0.00000000 0.01191490 0.00000000 0.00000000 15.8350000 0.00000000 0.91737500 0.00000000 0.00000000 4.6732600 0.00000000 -0.00405839 0.00000000 0.00000000 1.4575600 0.00000000 0.00000000 1.00000000 0.00000000 0.3970570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 69.1211000 0.03565740 0.00000000 0.00000000 15.8350000 0.23947700 0.00000000 0.00000000 4.6732600 0.81846100 0.00000000 0.00000000 1.4575600 0.00000000 1.00000000 0.00000000 0.3970570 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.3040000 1.00000000 ergo-3.8/basis/sadlej0000755000175000017500000021776313427502153011554 00000000000000************************************************************************ /H.Pol.Sadlej.6s4p.3s2p. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Hydrogen atom * * Dipole polarizability basis set * ******************************************************************* a 1 * 6 3 33.685014 5.094788 1.158786 0.325840 0.102741 0.032400 .006068 0.00000 0.00000 .045316 0.00000 0.00000 .202846 0.00000 0.00000 .503709 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 4 2 1.1588 0.3258 0.1027 0.0324 .188440 .000000 .882420 .000000 0.00000 .117800 0.00000 .004200 ********************************************************************* /Li.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Lithium atom * * Dipole polarizability basis set * ********************************************************************* a 3 * 10 5 1359.4466 204.02647 46.549541 13.232594 4.286148 1.495542 0.542238 0.073968 0.028095 0.010671 .000844 .00000000 .00000000 .00000000 .00000000 .006486 .00000000 .00000000 .00000000 .00000000 .032477 .00000000 .00000000 .00000000 .00000000 .117420 .00000000 .00000000 .00000000 .00000000 .294580 .00000000 .00000000 .00000000 .00000000 .00000000 .449515 .00000000 .00000000 .00000000 .00000000 .255823 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 4.17 1.17256 0.32927 0.09271 0.02607 0.007331 .005112 .00000000 .00000000 .020907 .00000000 .00000000 .091672 .00000000 .00000000 .449260 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 0.32927 0.09271 0.02607 0.007331 .159757 .00000000 1.475484 .00000000 .00000000 .370578 .00000000 .017847 ********************************************************************* /Be.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Beryllium atom * * Dipole polarizability basis set * ********************************************************************* a 4 * 10 5 2732.3281 410.31981 93.672648 26.587957 8.629560 3.056264 1.132424 0.181732 0.059170 0.019265 .000745 .00000000 .00000000 .00000000 .00000000 .005722 .00000000 .00000000 .00000000 .00000000 .028880 .00000000 .00000000 .00000000 .00000000 .107076 .00000000 .00000000 .00000000 .00000000 .280101 .00000000 .00000000 .00000000 .00000000 .00000000 .445448 .00000000 .00000000 .00000000 .00000000 .280262 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 7.640 1.8636 0.45509 0.11107 0.027108 0.006616 .004630 .00000000 .00000000 .032961 .00000000 .00000000 .120404 .00000000 .00000000 .339523 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 0.45509 0.11107 0.027108 0.006616 .17848 .00000000 1.01876 .00000000 .00000000 .422364 .00000000 .060033 ********************************************************************* /C.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Carbon atom * * Dipole polarizability basis set * ******************************************************************* a 6 * 10 5 5240.6353 782.20480 178.35083 50.815942 16.823562 6.175776 2.418049 0.511900 0.156590 0.047900 .000937 .00000000 .00000000 .00000000 .00000000 .007228 .00000000 .00000000 .00000000 .00000000 .036344 .00000000 .00000000 .00000000 .00000000 .130600 .00000000 .00000000 .00000000 .00000000 .318931 .00000000 .00000000 .00000000 .00000000 .00000000 .438742 .00000000 .00000000 .00000000 .00000000 .214974 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 18.841800 4.159240 1.206710 0.385540 0.121940 0.038568 .013887 .00000000 .00000000 .086279 .00000000 .00000000 .288744 .00000000 .00000000 .499411 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 1.206710 0.385540 0.121940 0.038658 .262852 .00000000 .804300 .00000000 .00000000 .653500 .00000000 .863600 ********************************************************************* /N.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Nitrogen atom * * Dipole polarizability basis set * ******************************************************************* a 7 * 10 5 8104.0716 1216.0215 277.23428 76.904023 25.874419 9.346767 3.579794 0.739610 0.222617 0.067006 .000802 .00000000 .00000000 .00000000 .00000000 .006174 .00000000 .00000000 .00000000 .00000000 .031233 .00000000 .00000000 .00000000 .00000000 .115198 .00000000 .00000000 .00000000 .00000000 .296951 .00000000 .00000000 .00000000 .00000000 .00000000 .447349 .00000000 .00000000 .00000000 .00000000 .245003 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 26.868987 5.991227 1.750842 0.560511 0.175948 0.055231 .014478 .00000000 .00000000 .091156 .00000000 .00000000 .297420 .00000000 .00000000 .493796 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 1.750842 0.560511 0.175948 0.055231 .224774 .00000000 .659562 .00000000 .00000000 .871355 .00000000 .704217 ********************************************************************* /O.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Oxygen atom * * Dipole polarizability basis set * ******************************************************************* a 8 * 10 5 10662.285 1599.7097 364.72526 103.65179 33.905805 12.287469 4.756805 1.004271 0.300686 0.09003 .000799 .00000000 .00000000 .00000000 .00000000 .006153 .00000000 .00000000 .00000000 .00000000 .031157 .00000000 .00000000 .00000000 .00000000 .115596 .00000000 .00000000 .00000000 .00000000 .301552 .00000000 .00000000 .00000000 .00000000 .00000000 .444870 .00000000 .00000000 .00000000 .00000000 .243172 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 34.856463 7.843131 2.306249 0.723164 0.214882 0.06385 .015648 .00000000 .00000000 .098197 .00000000 .00000000 .307768 .00000000 .00000000 .492470 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 2.3062 0.7232 0.2149 0.0639 .20270 .00000000 .5791 .00000000 .00000000 .78545 .00000000 .53387 ********************************************************************* /F.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Flourine atom * * Dipole polarizability basis set * ******************************************************************* a 9 * 10 5 13521.523 2028.6916 462.37392 131.37366 42.974531 15.571440 6.032232 1.307215 0.388869 0.115680 .000801 .00000000 .00000000 .00000000 .00000000 .006164 .00000000 .00000000 .00000000 .00000000 .031244 .00000000 .00000000 .00000000 .00000000 .116081 .00000000 .00000000 .00000000 .00000000 .303589 .00000000 .00000000 .00000000 .00000000 .00000000 .445904 .00000000 .00000000 .00000000 .00000000 .239115 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 44.147303 9.993426 2.953246 0.918597 0.266824 0.07750 .016509 .00000000 .00000000 .103481 .00000000 .00000000 .315418 .00000000 .00000000 .489353 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 2.9532 0.9186 0.2668 0.0775 .183540 .00000000 .510580 .00000000 .00000000 .699250 .00000000 .429260 ********************************************************************* /NA.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Sodium atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 11 * 14 7 36166.4 5372.58 1213.21 339.62 109.55 38.777 38.777 14.576 5.2699 1.8278 0.6199 0.0572 0.0240 0.0101 .001032 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .008071 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .042128 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .169786 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .514609 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .379834 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .374763 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .575771 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .113928 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 144.645 33.907 10.629 3.8239 1.4443 0.5526 0.1887 0.0465 0.0163 0.0057 .005457 .00000000 .00000000 .00000000 .00000000 .039138 .00000000 .00000000 .00000000 .00000000 .151924 .00000000 .00000000 .00000000 .00000000 .333098 .00000000 .00000000 .00000000 .00000000 .422284 .00000000 .00000000 .00000000 .00000000 .281197 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 1.4443 0.5526 0.1887 0.0465 .351379 .00000000 .378273 .00000000 .00000000 .011180 .00000000 .278751 ********************************************************************* /Mg.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Magnesium atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 12 * 14 7 43866.5 6605.37 1513.26 432.317 142.149 51.398 51.398 19.920 8.0247 2.5082 0.8715 0.1082 0.0401 0.0149 .000918 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .007047 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .035941 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .141461 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .426763 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .497976 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .251355 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .618671 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .188416 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 193.854 45.442 14.186 5.0575 1.8886 0.7227 0.2364 0.0934 0.0348 0.0130 .004802 .00000000 .00000000 .00000000 .00000000 .035516 .00000000 .00000000 .00000000 .00000000 .144893 .00000000 .00000000 .00000000 .00000000 .338179 .00000000 .00000000 .00000000 .00000000 .441104 .00000000 .00000000 .00000000 .00000000 .260849 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 1.8886 0.7227 0.2364 0.0934 .320975 .00000000 .306839 .00000000 .00000000 .028044 .00000000 .178554 ********************************************************************* /Si.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Silicon atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 14 * 14 7 69379.23 10354.94 2333.88 657.14 214.30 77.629 77.629 30.631 12.801 3.9269 1.4523 0.2562 0.0943 0.0347 .000757 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .005932 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .031088 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .124966 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .386896 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .554890 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .177882 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .627756 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .247631 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 335.48 78.900 24.988 9.2197 3.6211 1.4513 0.5050 0.1863 0.0654 0.0230 .003616 .00000000 .00000000 .00000000 .00000000 .027866 .00000000 .00000000 .00000000 .00000000 .118678 .00000000 .00000000 .00000000 .00000000 .298750 .00000000 .00000000 .00000000 .00000000 .441192 .00000000 .00000000 .00000000 .00000000 .312701 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.5050 0.1863 0.0654 0.0230 .2261 .00000000 1.0759 .00000000 .00000000 .1636 .00000000 .1077 ********************************************************************* /P.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Phosphorous atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 15 * 14 7 77492.43 11605.79 2645.96 754.98 248.75 91.157 91.157 36.226 15.211 4.7138 1.7827 0.3425 0.1246 0.0453 .000787 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .006109 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .031368 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .124291 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .380682 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .559989 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .163997 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .625927 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .262211 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 384.84 90.552 28.806 10.688 4.2521 1.7405 0.5979 0.2292 0.0838 0.0306 .003765 .00000000 .00000000 .00000000 .00000000 .029010 .00000000 .00000000 .00000000 .00000000 .122953 .00000000 .00000000 .00000000 .00000000 .306470 .00000000 .00000000 .00000000 .00000000 .441349 .00000000 .00000000 .00000000 .00000000 .295817 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.5979 0.2292 0.0838 0.0306 .3093 .00000000 .9715 .00000000 .00000000 .1278 .00000000 .0774 ********************************************************************* /S.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Sulphur atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 16 * 14 7 99413.4 13961.7 3169.9 902.46 297.16 108.702 108.702 43.155 18.108 5.5705 2.1427 0.4340 0.1570 0.0568 .000742 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .005790 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .029941 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .118975 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .368290 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .577489 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .142932 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .624649 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .283400 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 495.04 117.22 37.507 13.910 5.5045 2.2433 0.7762 0.2919 0.1029 0.0363 .003171 .00000000 .00000000 .00000000 .00000000 .024643 .00000000 .00000000 .00000000 .00000000 .107845 .00000000 .00000000 .00000000 .00000000 .288489 .00000000 .00000000 .00000000 .00000000 .448108 .00000000 .00000000 .00000000 .00000000 .320517 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.7762 0.2919 0.1029 0.0363 .2915 .00000000 .8966 .00000000 .00000000 .1138 .00000000 .0568 ********************************************************************* /Cl.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Chlorine atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * * polarized basis set checked against the properties of HCl * ********************************************************************* a 17 * 14 7 105818.80 15872.000 3619.7000 1030.8000 339.91000 124.53800 124.53800 49.514000 20.806000 6.464800 2.525400 0.537800 0.193500 0.069600 .000743 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .005754 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .029674 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .117991 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .365319 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .581146 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .137543 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .622920 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .290106 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 589.78000 139.85000 44.795000 16.612000 6.5995000 2.7141000 0.952800 0.358000 0.125000 0.043600 .002982 .00000000 .00000000 .00000000 .00000000 .023375 .00000000 .00000000 .00000000 .00000000 .103998 .00000000 .00000000 .00000000 .00000000 .284430 .00000000 .00000000 .00000000 .00000000 .450686 .00000000 .00000000 .00000000 .00000000 .323064 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.9528 0.3580 0.1250 0.0436 .285315 .00000000 .816939 .00000000 .00000000 .101343 .00000000 .043054 ********************************************************************* /K.Pol.Sadlej.15s13p4d.9s7p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Pottasium atom * * Dipole polarizability basis set * ********************************************************************* a 19 * 15 9 151351.9 22745.91 5227.166 1500.188 495.4703 180.9008 71.21769 29.38428 8.699243 3.473304 0.814562 0.318915 0.035484 0.016390 0.007570 0.0002585 .0000745 -.0000245 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0019920 .0005698 -.0001882 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0101469 .0029599 -.0009718 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0403666 .0117604 -.0039039 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.1273002 .0400206 -.0131897 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.2985825 .1023769 -.0347707 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.4185002 .2050881 -.0700552 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.2370813 .1351508 -.0525456 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0202067 -.5025714 .2420632 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 13 7 868.3903 205.5765 65.91233 24.59863 9.882281 4.116751 1.556004 0.612188 0.223053 0.08126 0.02961 0.01079 0.00393 0.0023351 .0001788 .00000000 .00000000 .00000000 .00000000 .00000000 0.0187544 .0057641 .00000000 .00000000 .00000000 .00000000 .00000000 0.0865586 .0274699 .00000000 .00000000 .00000000 .00000000 .00000000 0.2502799 .0813920 .00000000 .00000000 .00000000 .00000000 .00000000 0.4300397 .1513598 .00000000 .00000000 .00000000 .00000000 .00000000 0.3511437 .1082711 .00000000 .00000000 .00000000 .00000000 .00000000 0.0664197 -.2619370 .00000000 .00000000 .00000000 .00000000 .00000000 -.0512530 -.5840310 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 4 2 0.61219 0.22305 0.02961 0.01079 0.5723700 .00000000 0.6652800 .00000000 .00000000 .3765800 .00000000 .3729500 ********************************************************************* /CA.Pol.Sadlej.15s13p4d.9s7p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Calcium atom * * Dipole polarizability basis set * ********************************************************************* a 20 * 15 9 171297.15 25997.43 5996.480 1714.730 563.6532 204.9460 80.45147 33.14092 9.879146 3.994670 0.985343 0.411616 0.065605 0.026740 0.010620 .0002510 -.0000731 .0000251 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0019090 -.0005518 .0001906 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0097392 -.0028696 .0009853 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0391060 -.0115111 .0039962 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1244994 -.0394714 .0136087 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2952087 -.1021232 .0362825 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .4195611 -.2061724 .0737642 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2427536 -.1414723 .0575850 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0215154 .4959007 -.2526893 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 13 7 1003.027 237.8239 76.56948 28.73768 11.63688 4.903208 1.923370 0.780058 0.293764 0.11063 0.04166 0.01569 0.00591 .0022207 -.0007275 .00000000 .00000000 .00000000 .00000000 .00000000 .0178648 -.0058537 .00000000 .00000000 .00000000 .00000000 .00000000 .0827314 -.0279479 .00000000 .00000000 .00000000 .00000000 .00000000 .2419521 -.0840570 .00000000 .00000000 .00000000 .00000000 .00000000 .4242078 -.1590285 .00000000 .00000000 .00000000 .00000000 .00000000 .3585782 -.1215982 .00000000 .00000000 .00000000 .00000000 .00000000 .0750382 .2485835 .00000000 .00000000 .00000000 .00000000 .00000000 .0045102 .5954336 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 4 2 0.78006 0.29376 0.04166 0.01569 .51870 .00000000 .56587 .00000000 .00000000 .33335 .00000000 .14089 ********************************************************************* /Ge.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Germanium atom * * Basis set for electric properties * ********************************************************************* a 32 * 15 9 348299.8 52638.12 12018.36 3406.951 1157.699 442.1850 180.0446 76.50783 26.77091 11.43546 3.023474 1.159275 0.241695 0.082681 0.028284 .0003383 .0001055 .0000405 .0000104 .00000000 .00000000 .00000000 .00000000 .00000000 .0025792 .0008002 .0003099 .0000792 .00000000 .00000000 .00000000 .00000000 .00000000 .0134593 .0042524 .0016283 .0004163 .00000000 .00000000 .00000000 .00000000 .00000000 .0526727 .0167878 .0065612 .0016758 .00000000 .00000000 .00000000 .00000000 .00000000 .1512606 .0525514 .0201835 .0051718 .00000000 .00000000 .00000000 .00000000 .00000000 .3225121 .1257423 .0511386 .0130977 .00000000 .00000000 .00000000 .00000000 .00000000 .4068147 .2342057 .0937554 .0242756 .00000000 .00000000 .00000000 .00000000 .00000000 .1889964 .1027861 .0554130 .0143390 .00000000 .00000000 .00000000 .00000000 .00000000 .0114588 -.5563724 -.3692429 -.1002602 .00000000 .00000000 .00000000 .00000000 .00000000 -.0010655 -.5695571 -.4528432 -.1323443 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 2581.751 620.9984 203.7177 77.57168 32.38502 14.24833 6.010788 2.561509 1.061296 0.282632 0.084551 0.025294 .0025342 -.0009805 -.0001945 .00000000 .00000000 .00000000 .00000000 .0199240 -.0077373 -.0015199 .00000000 .00000000 .00000000 .00000000 .0921153 -.0370860 -.0073988 .00000000 .00000000 .00000000 .00000000 .2670416 -.1121499 -.0221507 .00000000 .00000000 .00000000 .00000000 .4374929 -.2010281 -.0411436 .00000000 .00000000 .00000000 .00000000 .3129736 -.0908530 -.0147554 .00000000 .00000000 .00000000 .00000000 .0558649 .3507104 .0795689 .00000000 .00000000 .00000000 .00000000 .0000316 .5582308 .1540492 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 68.53021 19.35644 6.600014 2.288409 0.741149 1.06130 0.28263 0.08455 0.02529 .0301959 .0 .00000000 .00000000 .1657003 .0 .00000000 .00000000 .3971127 .0 .00000000 .00000000 .0 .4703261 .00000000 .00000000 .0 .2523345 .00000000 .00000000 .00000000 .00000000 -.02450 .0 .00000000 .00000000 .76234 .0 .00000000 .00000000 .0 .19214 .00000000 .00000000 .0 .14193 ********************************************************************* /As.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Arsenic atom * * Basis set for electric properties * ********************************************************************* a 33 * 15 9 373201.1 54939.83 12270.63 3538.010 1218.193 464.8529 189.4323 81.75079 28.83275 12.45438 3.677003 1.552864 0.291144 0.107232 0.039495 .0003371 .0001055 .0000410 -.0000113 .00000000 .00000000 .00000000 .00000000 .00000000 .0027018 .0008416 .0003289 -.0000904 .00000000 .00000000 .00000000 .00000000 .00000000 .0141257 .0044758 .0017368 -.0004774 .00000000 .00000000 .00000000 .00000000 .00000000 .0532252 .0170473 .0067152 -.0018466 .00000000 .00000000 .00000000 .00000000 .00000000 .1523040 .0530786 .0207147 -.0057037 .00000000 .00000000 .00000000 .00000000 .00000000 .3263965 .1284161 .0524490 -.0144806 .00000000 .00000000 .00000000 .00000000 .00000000 .4028654 .2336762 .0958017 -.0266239 .00000000 .00000000 .00000000 .00000000 .00000000 .1853815 .1013469 .0527402 -.0148682 .00000000 .00000000 .00000000 .00000000 .00000000 .0132875 -.5472122 -.3591681 .1057078 .00000000 .00000000 .00000000 .00000000 .00000000 -.0019340 -.5715411 -.4826202 .1512379 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 2782.858 669.0384 218.7985 83.48981 34.92050 15.48738 6.570163 2.841880 1.210419 0.328250 0.103361 0.032547 .0024863 -.0009764 -.0002187 .00000000 .00000000 .00000000 .00000000 .0197457 -.0077851 -.0017204 .00000000 .00000000 .00000000 .00000000 .0915011 -.0373990 -.0084307 .00000000 .00000000 .00000000 .00000000 .2656987 -.1133623 -.0251727 .00000000 .00000000 .00000000 .00000000 .4355429 -.2033940 -.0472648 .00000000 .00000000 .00000000 .00000000 .3132782 -.0937084 -.0164231 .00000000 .00000000 .00000000 .00000000 .0595995 .3459266 .0875009 .00000000 .00000000 .00000000 .00000000 -.0007508 .5571049 .1818443 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 73.62860 20.88949 7.217652 2.569304 0.863941 1.21042 0.32825 0.10336 0.03255 .0315097 .0 .00000000 .00000000 .1714495 .0 .00000000 .00000000 .4017342 .0 .00000000 .00000000 .0 .4655653 .00000000 .00000000 .0 .2342530 .00000000 .00000000 .00000000 .00000000 -.01396 .0 .00000000 .00000000 .82417 .0 .00000000 .00000000 .0 .16009 .00000000 .00000000 .0 .10592 ********************************************************************* /Se.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Selenium atom * * Basis set for electric properties * ********************************************************************* a 34 * 15 9 373064.5 55085.14 12592.85 3699.059 1277.820 486.7047 198.6806 86.13051 30.72411 13.32537 4.103203 1.760131 0.352896 0.131568 0.049052 .0003645 .0001144 .0000449 .0000131 .00000000 .00000000 .00000000 .00000000 .00000000 .0028724 .0008977 .0003544 .0001034 .00000000 .00000000 .00000000 .00000000 .00000000 .0144645 .0045980 .0018041 .0005269 .00000000 .00000000 .00000000 .00000000 .00000000 .0536980 .0172673 .0068668 .0020057 .00000000 .00000000 .00000000 .00000000 .00000000 .1545309 .0540553 .0213582 .0062493 .00000000 .00000000 .00000000 .00000000 .00000000 .3297180 .1307919 .0538925 .0158045 .00000000 .00000000 .00000000 .00000000 .00000000 .4006442 .2344816 .0976695 .0288697 .00000000 .00000000 .00000000 .00000000 .00000000 .1812354 .0981841 .0511442 .0152959 .00000000 .00000000 .00000000 .00000000 .00000000 .0129547 -.5485378 -.3627238 -.1136170 .00000000 .00000000 .00000000 .00000000 .00000000 -.0019021 -.5684272 -.4937134 -.1656001 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 2975.594 713.7165 233.8993 89.31284 37.33775 16.58343 7.125157 3.103954 1.339101 0.387547 0.119992 0.037152 .0024786 -.0009868 .0002401 .00000000 .00000000 .00000000 .00000000 .0197102 -.0078882 .0018939 .00000000 .00000000 .00000000 .00000000 .0911422 -.0377738 .0092517 .00000000 .00000000 .00000000 .00000000 .2658265 -.1152657 .0278305 .00000000 .00000000 .00000000 .00000000 .4365449 -.2066787 .0522325 .00000000 .00000000 .00000000 .00000000 .3116260 -.0948790 .0179079 .00000000 .00000000 .00000000 .00000000 .0596090 .3464229 -.0961145 .00000000 .00000000 .00000000 .00000000 -.0002812 .5611639 -.2037544 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 78.71959 22.53607 7.887587 2.863780 0.990345 1.33910 0.38755 0.11999 0.03715 .0327398 .0 .00000000 .00000000 .1756588 .0 .00000000 .00000000 .4056571 .0 .00000000 .00000000 .0 .4625696 .00000000 .00000000 .0 .2186191 .00000000 .00000000 .00000000 .00000000 -.00820 .0 .00000000 .00000000 .81387 .0 .00000000 .00000000 .0 .14805 .00000000 .00000000 .0 .07972 ********************************************************************* /Br.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Bromine atom * * Basis set for electric properties * ********************************************************************* a 35 * 15 9 379677.7 56125.18 12967.35 3836.082 1331.996 508.0421 207.7812 90.42185 33.00437 14.35639 4.728525 2.032967 0.412706 0.156142 0.059074 .0003842 -.0001208 .0000480 -.0000147 .00000000 .00000000 .00000000 .00000000 .00000000 .0030003 -.0009411 .0003749 -.0001147 .00000000 .00000000 .00000000 .00000000 .00000000 .0148907 -.0047442 .0018827 -.0005766 .00000000 .00000000 .00000000 .00000000 .00000000 .0547746 -.0177026 .0070977 -.0021735 .00000000 .00000000 .00000000 .00000000 .00000000 .1567715 -.0549918 .0220139 -.0067547 .00000000 .00000000 .00000000 .00000000 .00000000 .3328099 -.1333894 .0553369 -.0170164 .00000000 .00000000 .00000000 .00000000 .00000000 .3985678 -.2345111 .0995058 -.0308665 .00000000 .00000000 .00000000 .00000000 .00000000 .1765368 -.0972103 .0498142 -.0156180 .00000000 .00000000 .00000000 .00000000 .00000000 .0124906 .5425917 -.3574409 .1175750 .00000000 .00000000 .00000000 .00000000 .00000000 -.0017219 .5718584 -.5171876 .1828625 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 3167.910 762.5044 249.3963 95.23177 39.92301 17.78166 7.677264 3.342064 1.442422 0.442320 0.137772 0.042913 .0024643 -.0009940 .0002588 .00000000 .00000000 .00000000 .00000000 .0195907 -.0079501 .0020438 .00000000 .00000000 .00000000 .00000000 .0911694 -.0382891 .0100386 .00000000 .00000000 .00000000 .00000000 .2656020 -.1169117 .0302452 .00000000 .00000000 .00000000 .00000000 .4355430 -.2090161 .0565897 .00000000 .00000000 .00000000 .00000000 .3117761 -.0968376 .0195855 .00000000 .00000000 .00000000 .00000000 .0602091 .3512283 -.1056535 .00000000 .00000000 .00000000 .00000000 -.0019929 .5698537 -.2254965 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 96.15001 27.83908 9.851067 3.610187 1.251544 1.4424 0.4423 0.1378 0.0429 .0265128 .0 .00000000 .00000000 .1500642 .0 .00000000 .00000000 .3804896 .0 .00000000 .00000000 .0 .4802772 .00000000 .00000000 .0 .2478854 .00000000 .00000000 .00000000 .00000000 .00395 .0 .00000000 .00000000 .80388 .0 .00000000 .00000000 .0 .13480 .00000000 .00000000 .0 .06231 ********************************************************************* /Rb.Pol.Sadlej.18s15p10d.11s9p4d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Rubidium atom * * Basis set for electric properties * ********************************************************************* a 37 * 18 11 432918.4 65814.05 15362.04 4506.950 1533.262 581.0960 240.2168 106.1112 40.82235 18.69521 7.850894 3.946150 1.844039 0.692172 0.276767 0.038890 0.019632 0.009910 .0003702 -.0001170 .0000474 .0000160 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0027958 -.0008825 .0003577 .0001208 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0138520 -.0044259 .0017934 .0006053 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0525392 -.0170923 .0069599 .0023542 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1548470 -.0542487 .0222237 .0075095 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3266449 -.1318217 .0553560 .0188356 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3942463 -.2270311 .0991963 .0337959 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1884079 -.1210690 .0590832 .0208811 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0169109 .4500893 -.2849879 -.1045566 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0027738 .6067418 -.5616608 -.2150989 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0015422 .1309709 .0689380 .0261794 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 3772.360 896.8498 291.1774 111.1665 46.59779 20.61947 8.545803 3.727807 1.626088 0.608154 0.211257 0.073385 0.025492 0.008855 0.00308 .0022490 -.0009326 -.0002799 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0184178 -.0076486 -.0022837 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0870550 -.0375836 -.0113521 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2573574 -.1157393 -.0348942 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .4345148 -.2156986 -.0669017 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3247940 -.1012843 -.0258668 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0629600 .3833983 .1441241 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0030106 .5723888 .2591167 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0022704 .1849965 -.0224242 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 .0 1. 10 4 132.3326 38.80142 14.10538 5.536616 2.239668 0.859432 0.60815 0.21126 0.02549 0.00886 .0195685 .0 .00000000 .00000000 .1189378 .0 .00000000 .00000000 .3295870 .0 .00000000 .00000000 .4546232 .0 .00000000 .00000000 .0 .2973777 .00000000 .00000000 .0 .0591820 .00000000 .00000000 .00000000 .00000000 .08031 .0 .00000000 .00000000 .10313 .0 .00000000 .00000000 .0 .44488 .00000000 .00000000 .0 .37698 ********************************************************************* /Sr.Pol.Sadlej.18s15p10d.11s9p4d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Strontium atom * * Basis set for electric properties * ********************************************************************* a 38 * 18 11 447503.8 68033.85 15907.65 4680.181 1596.108 605.0268 249.6655 110.2371 42.34581 19.32749 7.943752 3.997927 1.933314 0.716335 0.305817 0.054875 0.022944 0.009593 .0003798 -.0001203 -.0000491 .0000174 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0028661 -.0009069 -.0003708 .0001318 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0141474 -.0045334 -.0018536 .0006578 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0533898 -.0174169 -.0071557 .0025467 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1567703 -.0551668 -.0228119 .0081037 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3300455 -.1339385 -.0567806 .0203430 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3942621 -.2298919 -.1015780 .0363698 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1828827 -.1140530 -.0563682 .0211538 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0156887 .4696420 .3036405 -.1180747 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0026167 .5982430 .5673199 .2289793 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0014832 .1203188 -.1357764 .0548220 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 3942.235 935.3613 303.6026 115.8908 48.56029 21.49991 8.946984 3.869650 1.617732 0.641983 0.238495 0.088767 0.033039 0.012297 0.004577 .0023006 .0009647 -.0003111 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0188799 .0079381 -.0025477 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0890580 .0389159 -.0126331 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2622162 .1196339 -.0388058 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .4375272 .2200890 -.0734370 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3176983 .0948126 -.0252119 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0589489 -.4042590 .1658146 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0025145 -.5806063 .2875260 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0019810 -.1588206 -.0807917 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 .0 1. 10 4 137.7742 40.44428 14.68809 5.752129 2.324955 0.889111 0.64198 0.23850 0.03304 0.01230 .0208295 .0 .00000000 .00000000 .1258918 .0 .00000000 .00000000 .3443574 .0 .00000000 .00000000 .4614710 .0 .00000000 .00000000 .0 .2762676 .00000000 .00000000 .0 .0443842 .00000000 .00000000 .00000000 .00000000 .83492 .0 .00000000 .00000000 .80831 .0 .00000000 .00000000 .0 .39400 .00000000 .00000000 .0 .11109 ********************************************************************* /Sn.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Tin atom * * Basis set for electric properties * ********************************************************************* a 50 * 19 11 899821.66 134984.99 30894.687 8884.5899 2970.8316 1114.3989 457.49766 201.14673 76.951888 34.627033 12.709521 6.7445922 2.8589584 1.4649553 0.5482545 0.4970868 0.1612089 0.0680632 0.028737 .0003171 -.0001027 .0000451 -.0000196 -.0000057 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0024542 -.0007940 .0003498 -.0001519 -.0000444 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0125308 -.0041012 .0018034 -.0007832 -.0002289 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0490344 -.0163241 .0072300 -.0031431 -.0009183 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1483326 -.0530849 .0235920 -.0102703 -.0030036 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3205279 -.1318363 .0604148 -.0264382 -.0077309 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3999731 -.2335835 .1108669 -.0489543 -.0143645 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1988844 -.1324689 .0724148 -.0327790 -.0096064 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0179062 .4745137 -.3474649 .1669511 .0495391 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0028864 .6214301 -.6342873 .3338854 .1014565 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0016815 .1121186 .3778088 -.2676719 -.0872059 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0014366 -.0297494 .8205402 -.8936390 -.3068572 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0009646 .0144162 .1569332 .1252524 .0684718 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 6555.3605 1572.5554 518.87112 201.79386 87.860501 40.765381 18.522327 8.9900952 4.3941855 2.1610510 1.0168061 0.4415798 0.1650588 0.0589605 0.021061 .0025781 .0011867 .0004945 -.0001149 .00000000 .00000000 .00000000 .00000000 .00000000 .0205342 .0095279 .0039733 -.0009222 .00000000 .00000000 .00000000 .00000000 .00000000 .0947403 .0456649 .0191961 -.0044678 .00000000 .00000000 .00000000 .00000000 .00000000 .2672822 .1359994 .0577300 -.0134276 .00000000 .00000000 .00000000 .00000000 .00000000 .4214396 .2349656 .1019275 -.0238707 .00000000 .00000000 .00000000 .00000000 .00000000 .3077676 .1051300 .0373197 -.0082584 .00000000 .00000000 .00000000 .00000000 .00000000 .0666156 -.3751055 -.2223105 .0538259 .00000000 .00000000 .00000000 .00000000 .00000000 -.0015574 -.5650153 -.3848178 .0974260 .00000000 .00000000 .00000000 .00000000 .00000000 .0018794 -.1915481 .0581870 -.0292863 .00000000 .00000000 .00000000 .00000000 .00000000 -.0010383 -.0106883 .5876685 -.1732536 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 313.59189 93.029929 34.699209 14.308712 6.2801124 2.7769449 1.1534475 0.4286993 0.44158 0.16506 0.0589605 0.021061 .0168137 .0062995 .00000000 .00000000 .00000000 .00000000 .1119063 .0429247 .00000000 .00000000 .00000000 .00000000 .3339019 .1287688 .00000000 .00000000 .00000000 .00000000 .4721659 .1719142 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2617913 .0260230 .00000000 .00000000 .00000000 .00000000 .0367596 .4047028 .00000000 .00000000 .00000000 .00000000 .0012999 .5088044 .00000000 .00000000 .00000000 .00000000 -.0001541 .2294249 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .12519 .00000000 .00000000 .00000000 .00000000 .00000000 1.15562 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .19425 .00000000 .00000000 .00000000 .00000000 .00000000 .12250 4 2 6.28011 2.77694 1.15345 0.42870 .01038 .00000000 .24286 .00000000 .00000000 .47375 .00000000 .35040 ********************************************************************* /Sb.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Antimony atom * * Basis set for electric properties * ********************************************************************* a 51 * 19 11 937375.11 141220.76 32433.012 9334.5594 3122.3022 1169.7278 479.56797 210.71500 80.254076 36.187742 13.164129 6.8895312 2.7977351 1.4606731 0.6514449 0.4579382 0.1806266 0.0783207 0.033960 -.0003163 .0001026 -.0000453 .0000199 .0000062 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0024307 .0007873 -.0003483 .0001533 .0000476 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0123809 .0040585 -.0017927 .0007891 .0002450 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0484525 .0161443 -.0071806 .0031619 .0009813 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.1468909 .0526207 -.0234931 .0103682 .0032221 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.3192445 .1311856 -.0603530 .0267424 .0083057 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.4007104 .2338806 -.1115674 .0499946 .0155953 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2012277 .1340401 -.0733613 .0334858 .0104084 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0183861 -.4734877 .3487065 -.1694917 -.0534133 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0030423 -.6225744 .6395280 -.3436074 -.1113060 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0017135 -.1128803 -.4086383 .3052706 .1069484 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0014370 .0312486 -.8180623 .9094680 .3333489 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0010430 -.0167245 -.1329101 -.2615642 -.1329571 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 . 1. 15 9 6754.9329 1629.8164 541.11515 211.37093 92.398824 43.035643 19.780810 9.6201993 4.7016732 2.3339768 1.0999764 0.4623662 0.1851735 0.0687746 0.025543 .0026221 -.0012131 -.0005139 .0001328 .00000000 .00000000 .00000000 .00000000 .00000000 .0206143 -.0096238 -.0040820 .0010540 .00000000 .00000000 .00000000 .00000000 .00000000 .0942772 -.0456751 -.0195214 .0050516 .00000000 .00000000 .00000000 .00000000 .00000000 .2651591 -.1358077 -.0586617 .0151841 .00000000 .00000000 .00000000 .00000000 .00000000 .4190345 -.2345223 -.1034238 .0269217 .00000000 .00000000 .00000000 .00000000 .00000000 .3095054 -.1108588 -.0409752 .0101937 .00000000 .00000000 .00000000 .00000000 .00000000 .0688357 .3640495 .2209034 -.0598906 .00000000 .00000000 .00000000 .00000000 .00000000 -.0007617 .5713013 .3954266 -.1112942 .00000000 .00000000 .00000000 .00000000 .00000000 .0015567 .1981136 -.0484394 .0294663 .00000000 .00000000 .00000000 .00000000 .00000000 -.0008689 .0112215 -.5949310 .2010653 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 331.88981 98.366642 36.798758 15.340436 6.8381205 3.0608489 1.2951671 0.4932548 0.462366 0.185174 0.068775 0.025543 -.0165619 -.0064375 .00000000 .00000000 .00000000 .00000000 -.1111384 -.0442383 .00000000 .00000000 .00000000 .00000000 -.3308190 -.1325055 .00000000 .00000000 .00000000 .00000000 -.4664939 -.1768039 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2657970 .0199642 .00000000 .00000000 .00000000 .00000000 -.0408344 .4047620 .00000000 .00000000 .00000000 .00000000 -.0011371 .5132661 .00000000 .00000000 .00000000 .00000000 .0000689 .2196904 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .19784 .00000000 .00000000 .00000000 .00000000 .00000000 1.18499 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .16053 .00000000 .00000000 .00000000 .00000000 .00000000 .09176 4 2 6.83812 3.06085 1.29517 0.49325 .007635 .00000000 .231355 .00000000 .00000000 .451003 .00000000 .312806 ********************************************************************* /Te.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Tellurium atom * * Basis set for electric properties * ********************************************************************* a 52 * 19 11 978822.88 147828.00 34015.467 9798.9016 3276.8736 1226.4017 502.27506 220.57164 83.669102 37.810205 13.574922 7.2966932 2.8917326 1.6043893 0.7881579 0.5553914 0.2212502 0.0913273 0.0376979 -.0003143 .0001021 -.0000453 -.0000202 .0000066 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0024070 .0007806 -.0003469 -.0001546 .0000505 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0122364 .0040170 -.0017813 -.0007940 .0002594 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0478978 .0159735 -.0071372 -.0031826 .0010391 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.1455861 .0522006 -.0233901 -.0104538 .0034180 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.3178680 .1305206 -.0603423 -.0270770 .0088466 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.4013723 .2340650 -.1119595 -.0508166 .0166815 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2035352 .1357521 -.0749639 -.0346582 .0113307 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0189369 -.4721342 .3513796 .1731847 -.0574438 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0032727 -.6236111 .6394285 .3489708 -.1192071 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0019592 -.1172671 -.4122502 -.3179603 .1183222 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0017045 .0368232 -.8055617 -.9051359 .3500455 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0014090 -.0222932 -.1583094 .2407511 -.1312831 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 7003.1556 1694.6925 564.80973 220.99327 96.942841 45.224205 21.038604 10.214355 4.9427469 2.4813817 1.1921537 0.5195231 0.2167987 0.0802522 0.0297069 .0026412 .0012279 -.0005282 -.0001480 .00000000 .00000000 .00000000 .00000000 .00000000 .0205837 .0096659 -.0041652 -.0011673 .00000000 .00000000 .00000000 .00000000 .00000000 .0938945 .0457054 -.0198392 -.0055669 .00000000 .00000000 .00000000 .00000000 .00000000 .2636880 .1359368 -.0596812 -.0167761 .00000000 .00000000 .00000000 .00000000 .00000000 .4171862 .2342577 -.1049086 -.0295902 .00000000 .00000000 .00000000 .00000000 .00000000 .3112651 .1160592 -.0443706 -.0121399 .00000000 .00000000 .00000000 .00000000 .00000000 .0694667 -.3566303 .2211556 .0656478 .00000000 .00000000 .00000000 .00000000 .00000000 .0007714 -.5796918 .4076291 .1240375 .00000000 .00000000 .00000000 .00000000 .00000000 .0007236 -.2012531 -.0513357 -.0323610 .00000000 .00000000 .00000000 .00000000 .00000000 -.0004106 -.0089392 -.5998766 -.2275135 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 347.73554 103.87251 39.238498 16.482706 7.3994044 3.3493018 1.4435871 0.5601709 0.519523 0.216799 0.080252 0.029707 .0165234 .0066361 .00000000 .00000000 .00000000 .00000000 .1093631 .0449861 .00000000 .00000000 .00000000 .00000000 .3249199 .1346119 .00000000 .00000000 .00000000 .00000000 .4645236 .1825784 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2708094 .0146096 .00000000 .00000000 .00000000 .00000000 .0436736 .4044130 .00000000 .00000000 .00000000 .00000000 .0012780 .5164642 .00000000 .00000000 .00000000 .00000000 -.0000716 .2123596 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .216264 .00000000 .00000000 .00000000 .00000000 .00000000 1.125548 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .147472 .00000000 .00000000 .00000000 .00000000 .00000000 .071054 4 2 7.399404 3.349302 1.443587 0.560171 .005371 .00000000 .220977 .00000000 .00000000 .429852 .00000000 .283734 ********************************************************************* /I.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Iodine atom * * Basis set for electric properties * ********************************************************************* a 53 * 19 11 1024924.8 154843.13 35646.336 10272.630 3434.4769 1284.4313 525.64189 230.74127 87.255217 39.494464 14.254520 7.6466089 3.0500598 1.7326181 0.8768236 0.6349930 0.2564976 0.1061169 0.0439022 -.0003112 .0001012 -.0000451 -.0000203 .0000069 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0023822 .0007736 -.0003451 -.0001556 .0000529 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0121028 .0039784 -.0017715 -.0007992 .0002719 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0473906 .0158201 -.0070961 -.0032017 .0010883 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.1443574 .0517979 -.0233084 -.0105449 .0035900 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.3164481 .1298812 -.0602625 -.0273582 .0093065 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.4018988 .2340313 -.1124651 -.0516988 .0176738 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2058581 .1378589 -.0761724 -.0355751 .0121096 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0195178 -.4704590 .3515680 .1753485 -.0605902 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0035105 -.6244144 .6449758 .3578347 -.1275278 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0021503 -.1186834 -.4140994 -.3285772 .1280144 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0019077 .0377119 -.8084290 -.9202006 .3725377 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0017174 -.0247635 -.1559773 .2478261 -.1394091 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 7299.0410 1767.8671 590.09433 231.49387 101.73176 47.569119 22.275404 10.840897 5.2379498 2.5466334 1.2106848 0.5744092 0.2465331 0.0913532 0.0338511 .0026316 .0012293 .0005366 .0001599 .00000000 .00000000 .00000000 .00000000 .00000000 .0204925 .0096738 .0042285 .0012612 .00000000 .00000000 .00000000 .00000000 .00000000 .0932057 .0455881 .0200867 .0059946 .00000000 .00000000 .00000000 .00000000 .00000000 .2616339 .1356119 .0603974 .0180769 .00000000 .00000000 .00000000 .00000000 .00000000 .4158847 .2345662 .1067446 .0320064 .00000000 .00000000 .00000000 .00000000 .00000000 .3128182 .1201292 .0467467 .0137283 .00000000 .00000000 .00000000 .00000000 .00000000 .0714857 -.3495375 -.2201150 -.0700630 .00000000 .00000000 .00000000 .00000000 .00000000 .0010960 -.5837640 -.4207903 -.1360543 .00000000 .00000000 .00000000 .00000000 .00000000 .0006345 -.2062012 .0628580 .0381252 .00000000 .00000000 .00000000 .00000000 .00000000 -.0003811 -.8572306 .6434501 .2700960 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 370.37639 109.71047 41.199216 17.284607 7.8154415 3.7428153 1.6595878 0.6526591 0.574409 0.246533 0.091353 0.033851 .0160789 .0066648 .00000000 .00000000 .00000000 .00000000 .1091329 .0461780 .00000000 .00000000 .00000000 .00000000 .3277467 .1405037 .00000000 .00000000 .00000000 .00000000 .4658406 .1865116 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2640157 .0108920 .00000000 .00000000 .00000000 .00000000 .0438970 .3827473 .00000000 .00000000 .00000000 .00000000 .0030830 .5259328 .00000000 .00000000 .00000000 .00000000 -.0004230 .2222319 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .248065 .00000000 .00000000 .00000000 .00000000 .00000000 1.072953 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .136634 .00000000 .00000000 .00000000 .00000000 .00000000 .054360 4 2 7.815442 3.742815 1.659588 0.652659 .003896 .00000000 .197839 .00000000 .00000000 .408254 .00000000 .275083 ********************************************************************* ergo-3.8/basis/6-31Gfixed0000755000175000017500000007233013427502153012014 00000000000000$ Basis = 6-31G $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Zn $ $ REFERENCE $ Elements References $ -------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $ Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $ Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $ K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $ ** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 18.7311370 0.03349460 0.00000000 2.8253937 0.23472695 0.00000000 0.6401217 0.81375733 0.00000000 0.1612778 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 a 3 $ LITHIUM (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 642.4189200 0.00214260 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 2.3249184 0.00894150 0.00000000 0.6324306 0.14100950 0.00000000 0.0790534 0.94536370 0.00000000 0.0359620 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 1264.5857000 0.00194480 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.1964631 0.05598020 0.00000000 0.7478133 0.26155060 0.00000000 0.2199663 0.79397230 0.00000000 0.0823099 0.00000000 1.00000000 a 5 $ BORON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 2068.8823000 0.00186630 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 4.7279710 0.07459760 0.00000000 1.1903377 0.30784670 0.00000000 0.3594117 0.74345680 0.00000000 0.1267512 0.00000000 1.00000000 a 6 $ CARBON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 3047.5249000 0.00183470 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 7.8682724 0.06899910 0.00000000 1.8812885 0.31642400 0.00000000 0.5442493 0.74430830 0.00000000 0.1687144 0.00000000 1.00000000 a 7 $ NITROGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 4173.5110000 0.00183480 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 11.6263580 0.06758000 0.00000000 2.7162800 0.32390700 0.00000000 0.7722180 0.74089500 0.00000000 0.2120313 0.00000000 1.00000000 a 8 $ OXYGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 5484.6717000 0.00183110 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 15.5396160 0.07087430 0.00000000 3.5999336 0.33975280 0.00000000 1.0137618 0.72715860 0.00000000 0.2700058 0.00000000 1.00000000 a 9 $ FLUORINE (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 7001.1713000 0.00181960 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 20.8479500 0.07162900 0.00000000 4.8083080 0.34591200 0.00000000 1.3440700 0.72247000 0.00000000 0.3581514 0.00000000 1.00000000 a 10 $ NEON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 8425.8515300 0.00188435 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 26.5321310 0.07190959 0.00000000 6.1017550 0.34951337 0.00000000 1.6962715 0.71994051 0.00000000 0.4458187 0.00000000 1.00000000 a 11 $ SODIUM (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 150.9630000 0.00500170 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 189.1800000 0.00492810 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 239.6680000 0.00460290 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 292.7180000 0.00443826 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 339.4780000 0.00456462 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 423.7350000 0.00406100 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 491.7650000 0.00398940 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 575.8910000 0.00380665 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (22s,16p,4d) -> [5s,4p,2d] $ s functions 22 5 0 56347.14000 0.1771580000E-02 0. 0. 0. 0. 8460.943000 0.1357081000E-01 0. 0. 0. 0. 1927.325000 0.6690605000E-01 0. 0. 0. 0. 543.2343000 0.2318541000 0. 0. 0. 0. 173.9905000 0.4799046000 0. 0. 0. 0. 59.36005000 0.3495737000 0. 0. 0. 0. 1165.412000 0. 0.2388751000E-02 0. 0. 0. 277.3276000 0. 0.3181708000E-01 0. 0. 0. 89.47278000 0. 0.1254670000 0. 0. 0. 33.48256000 0. -0.2955431000E-01 0. 0. 0. 13.54037000 0. -0.6175160000 0. 0. 0. 5.557972000 0. -0.4544458000 0. 0. 0. 45.83532000 0. 0. -0.3665856000E-02 0. 0. 15.18777000 0. 0. 0.7231971000E-01 0. 0. 6.500710000 0. 0. 0.2544486000 0. 0. 2.751583000 0. 0. -0.2910380000 0. 0. 1.145404000 0. 0. -0.7359860000 0. 0. 0.4536870000 0. 0. -0.1997617000 0. 0. 1.757999000 0. 0. 0. 0.5628572000E-01 0. 0.6670220000 0. 0. 0. 0.2897491000 0. 0.1051290000 0. 0. 0. -1.140653000 0. 0.3841800000E-01 0. 0. 0. 0. 1.000000000 $ p functions 16 4 0 1165.412000 0.3977318000E-02 0. 0. 0. 277.3276000 0.3103112000E-01 0. 0. 0. 89.47278000 0.1351894000 0. 0. 0. 33.48256000 0.3457387000 0. 0. 0. 13.54037000 0.4629205000 0. 0. 0. 5.557972000 0.2090592000 0. 0. 0. 45.83532000 0. -0.6887578000E-02 0. 0. 15.18777000 0. -0.2846816000E-01 0. 0. 6.500710000 0. 0.6031832000E-01 0. 0. 2.751583000 0. 0.3938961000 0. 0. 1.145404000 0. 0.5013769000 0. 0. 0.4536870000 0. 0.1792264000 0. 0. 1.757999000 0. 0. -0.5035024000 0. 0.6670220000 0. 0. 0.2345011000 0. 0.1051290000 0. 0. 0.9141257000 0. 0.3841800000E-01 0. 0. 0. 1.000000000 $ d functions 4 2 0 20.94355000 0.8672702000E-01 0. 5.510486000 0.3841883000 0. 1.665038000 0.7069071000 0. 0.4617330000 0. 1.000000000 a 30 $ ZINC (22s,16p,4d) -> [5s,4p,2d] $ s functions 22 5 0 82400.9400000 0.00174332 0. 0. 0. 0. 12372.5500000 0.01335966 0. 0. 0. 0. 2818.3510000 0.06594365 0. 0. 0. 0. 794.5717000 0.22941510 0. 0. 0. 0. 254.7232000 0.47854530 0. 0. 0. 0. 87.1388000 0.35377530 0. 0. 0. 0. 1732.5690000 0. 0.00236146 0. 0. 0. 412.7149000 0. 0.03150177 0. 0. 0. 133.6780000 0. 0.12727740 0. 0. 0. 50.3858500 0. -0.02145928 0. 0. 0. 20.5835800 0. -0.61976520 0. 0. 0. 8.5059400 0. -0.45901800 0. 0. 0. 69.3649200 0. 0. -0.00444010 0. 0. 23.6208200 0. 0. 0.07505253 0. 0. 10.1847100 0. 0. 0.25331110 0. 0. 4.3340820 0. 0. -0.28818970 0. 0. 1.8109180 0. 0. -0.72670520 0. 0. 0.7148410 0. 0. -0.21334390 0. 0. 2.8238420 0. 0. 0. 0.04898543 0. 1.0395430 0. 0. 0. 0.25927930 0. 0.1432640 0. 0. 0. -1.11571100 0. 0.0492960 0. 0. 0. 0. 1. $ p functions 16 4 0 1732.5690000 0.00396312 0. 0. 0. 412.7149000 0.03113411 0. 0. 0. 133.6780000 0.13639310 0. 0. 0. 50.3858500 0.35012660 0. 0. 0. 20.5835800 0.46231790 0. 0. 0. 8.5059400 0.20049950 0. 0. 0. 69.3649200 0. -0.00768926 0. 0. 23.6208200 0. -0.02997982 0. 0. 10.1847100 0. 0.07082411 0. 0. 4.3340820 0. 0.40461410 0. 0. 1.8109180 0. 0.48823250 0. 0. 0.7148410 0. 0.17519700 0. 0. 2.8238420 0. 0. -0.1586763 0. 1.0395430 0. 0. 0.0837933 0. 0.1432640 0. 0. 0.9840547 0. 0.0492960 0. 0. 0. 1.000000000 $ d functions 4 2 0 33.70764000 0.09262648 0. 9.06110600 0.40029800 0. 2.73838300 0.68966080 0. 0.73029400 0. 1.000000000 ergo-3.8/basis/cc-pVQZ-DK0000644000175000017500000016422213427502153012015 00000000000000$Basis = cc-pVQZ-DK $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., $ J. Chem. Phys., 110, 7667 (1999). $** $Recontraction for use in Douglas-Kroll calculations: $W.A. de Jong, to be published. $ $ REFERENCE ************************************************************************ a 1 $ HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f] $ S-TYPE FUNCTIONS 6 4 0 82.6400000 0.00201310 0.00000000 0.00000000 0.00000000 12.4100000 0.01534990 0.00000000 0.00000000 0.00000000 2.82400000 0.07559200 0.00000000 0.00000000 0.00000000 0.797700000 0.25686570 1.00000000 0.00000000 0.00000000 0.258100000 0.49737150 0.00000000 1.00000000 0.00000000 0.089890000 0.29612770 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 2.29200000 1.00000000 0.00000000 0.00000000 0.838000000 0.00000000 1.00000000 0.00000000 0.292000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.06200000 1.00000000 0.00000000 0.662000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.39700000 1.00000000 a 2 $ HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f] $ S-TYPE FUNCTIONS 7 4 0 528.500000 0.00095920 0.00000000 0.00000000 0.00000000 79.3100000 0.00723290 0.00000000 0.00000000 0.00000000 18.0500000 0.03600600 0.00000000 0.00000000 0.00000000 5.08500000 0.12780650 0.00000000 0.00000000 0.00000000 1.60900000 0.30847750 1.00000000 0.00000000 0.00000000 0.536300000 0.45301420 0.00000000 1.00000000 0.00000000 0.183300000 0.23888100 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 5.99400000 1.00000000 0.00000000 0.00000000 1.74500000 0.00000000 1.00000000 0.00000000 0.560000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.29900000 1.00000000 0.00000000 1.22300000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.68000000 1.00000000 a 5 $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 12 5 0 23870.0000 0.00014280 -0.00002880 0.00000000 0.00000000 0.00000000 3575.00000 0.00076160 -0.00015450 0.00000000 0.00000000 0.00000000 812.800000 0.00370580 -0.00074730 0.00000000 0.00000000 0.00000000 229.700000 0.01509630 -0.00309570 0.00000000 0.00000000 0.00000000 74.6900000 0.05162940 -0.01062870 0.00000000 0.00000000 0.00000000 26.8100000 0.14348600 -0.03142780 0.00000000 0.00000000 0.00000000 10.3200000 0.30098720 -0.07105790 0.00000000 0.00000000 0.00000000 4.17800000 0.40334430 -0.13213860 0.00000000 0.00000000 0.00000000 1.72700000 0.22514460 -0.12285470 0.00000000 0.00000000 0.00000000 0.470400000 0.01538510 0.26218300 1.00000000 0.00000000 0.00000000 0.189600000 -0.00394600 0.58655700 0.00000000 1.00000000 0.00000000 0.073940000 0.00112120 0.29021230 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 22.2600000 0.00511240 0.00000000 0.00000000 0.00000000 5.05800000 0.03322000 0.00000000 0.00000000 0.00000000 1.48700000 0.13231360 0.00000000 0.00000000 0.00000000 0.507100000 0.33173570 1.00000000 0.00000000 0.00000000 0.181200000 0.47202990 0.00000000 1.00000000 0.00000000 0.064630000 0.25811420 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.11000000 1.00000000 0.00000000 0.00000000 0.402000000 0.00000000 1.00000000 0.00000000 0.145000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.882000000 1.00000000 0.00000000 0.311000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.673000000 1.00000000 a 6 $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 12 5 0 33980.0000 0.00016310 -0.00003470 0.00000000 0.00000000 0.00000000 5089.00000 0.00081310 -0.00017400 0.00000000 0.00000000 0.00000000 1157.00000 0.00384800 -0.00081930 0.00000000 0.00000000 0.00000000 326.600000 0.01557700 -0.00337430 0.00000000 0.00000000 0.00000000 106.100000 0.05321690 -0.01158710 0.00000000 0.00000000 0.00000000 38.1100000 0.14731860 -0.03426210 0.00000000 0.00000000 0.00000000 14.7500000 0.30570640 -0.07725160 0.00000000 0.00000000 0.00000000 6.03500000 0.39906890 -0.14154210 0.00000000 0.00000000 0.00000000 2.53000000 0.21676360 -0.11766830 0.00000000 0.00000000 0.00000000 0.735500000 0.01585970 0.27435030 1.00000000 0.00000000 0.00000000 0.290500000 -0.00307150 0.58636620 0.00000000 1.00000000 0.00000000 0.111100000 0.00097360 0.28497720 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 34.5100000 0.00540840 0.00000000 0.00000000 0.00000000 7.91500000 0.03616810 0.00000000 0.00000000 0.00000000 2.36800000 0.14251950 0.00000000 0.00000000 0.00000000 0.813200000 0.34209960 1.00000000 0.00000000 0.00000000 0.289000000 0.46379570 0.00000000 1.00000000 0.00000000 0.100700000 0.25014210 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.84800000 1.00000000 0.00000000 0.00000000 0.649000000 0.00000000 1.00000000 0.00000000 0.228000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.41900000 1.00000000 0.00000000 0.485000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.01100000 1.00000000 a 7 $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 12 5 0 45840.0000 0.00018370 -0.00004050 0.00000000 0.00000000 0.00000000 6868.00000 0.00086520 -0.00019160 0.00000000 0.00000000 0.00000000 1563.00000 0.00396190 -0.00087290 0.00000000 0.00000000 0.00000000 442.400000 0.01582950 -0.00355030 0.00000000 0.00000000 0.00000000 144.300000 0.05354300 -0.01207420 0.00000000 0.00000000 0.00000000 52.1800000 0.14717140 -0.03553770 0.00000000 0.00000000 0.00000000 20.3400000 0.30477290 -0.08019850 0.00000000 0.00000000 0.00000000 8.38100000 0.39730100 -0.14678800 0.00000000 0.00000000 0.00000000 3.52900000 0.21723310 -0.11585170 0.00000000 0.00000000 0.00000000 1.05400000 0.01692070 0.28069500 1.00000000 0.00000000 0.00000000 0.411800000 -0.00273740 0.58528200 0.00000000 1.00000000 0.00000000 0.155200000 0.00095050 0.28336990 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 49.3300000 0.00557880 0.00000000 0.00000000 0.00000000 11.3700000 0.03802450 0.00000000 0.00000000 0.00000000 3.43500000 0.14908540 0.00000000 0.00000000 0.00000000 1.18200000 0.34887460 1.00000000 0.00000000 0.00000000 0.417300000 0.45887680 0.00000000 1.00000000 0.00000000 0.142800000 0.24503150 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.83700000 1.00000000 0.00000000 0.00000000 0.968000000 0.00000000 1.00000000 0.00000000 0.335000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.02700000 1.00000000 0.00000000 0.685000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.42700000 1.00000000 a 8 $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 12 5 0 61420.0000 0.00019890 -0.00004520 0.00000000 0.00000000 0.00000000 9199.00000 0.00088840 -0.00020260 0.00000000 0.00000000 0.00000000 2091.00000 0.00394250 -0.00089480 0.00000000 0.00000000 0.00000000 590.900000 0.01560720 -0.00360580 0.00000000 0.00000000 0.00000000 192.300000 0.05294610 -0.01230330 0.00000000 0.00000000 0.00000000 69.3200000 0.14643820 -0.03646840 0.00000000 0.00000000 0.00000000 26.9700000 0.30541480 -0.08316710 0.00000000 0.00000000 0.00000000 11.1000000 0.39799790 -0.15217400 0.00000000 0.00000000 0.00000000 4.68200000 0.21643540 -0.11462710 0.00000000 0.00000000 0.00000000 1.42800000 0.01753570 0.29002590 1.00000000 0.00000000 0.00000000 0.554700000 -0.00249230 0.58584370 0.00000000 1.00000000 0.00000000 0.206700000 0.00095070 0.27673420 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 63.4200000 0.00611070 0.00000000 0.00000000 0.00000000 14.6600000 0.04189570 0.00000000 0.00000000 0.00000000 4.45900000 0.16123290 0.00000000 0.00000000 0.00000000 1.53100000 0.35667520 1.00000000 0.00000000 0.00000000 0.530200000 0.44818370 0.00000000 1.00000000 0.00000000 0.175000000 0.24505420 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.77500000 1.00000000 0.00000000 0.00000000 1.30000000 0.00000000 1.00000000 0.00000000 0.444000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.66600000 1.00000000 0.00000000 0.859000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.84600000 1.00000000 a 9 $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 12 5 0 74530.0000 0.00022700 -0.00005260 0.00000000 0.00000000 0.00000000 11170.0000 0.00097820 -0.00022770 0.00000000 0.00000000 0.00000000 2543.00000 0.00421870 -0.00097770 0.00000000 0.00000000 0.00000000 721.000000 0.01642620 -0.00387620 0.00000000 0.00000000 0.00000000 235.900000 0.05495970 -0.01305750 0.00000000 0.00000000 0.00000000 85.6000000 0.15017150 -0.03833580 0.00000000 0.00000000 0.00000000 33.5500000 0.30843730 -0.08647130 0.00000000 0.00000000 0.00000000 13.9300000 0.39418620 -0.15595660 0.00000000 0.00000000 0.00000000 5.91500000 0.21034510 -0.10997790 0.00000000 0.00000000 0.00000000 1.84300000 0.01707700 0.30010100 1.00000000 0.00000000 0.00000000 0.712400000 -0.00200490 0.58462860 0.00000000 1.00000000 0.00000000 0.263700000 0.00086570 0.27000840 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 80.3900000 0.00643670 0.00000000 0.00000000 0.00000000 18.6300000 0.04434070 0.00000000 0.00000000 0.00000000 5.69400000 0.16864360 0.00000000 0.00000000 0.00000000 1.95300000 0.36149950 1.00000000 0.00000000 0.00000000 0.670200000 0.44201790 0.00000000 1.00000000 0.00000000 0.216600000 0.24354990 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 5.01400000 1.00000000 0.00000000 0.00000000 1.72500000 0.00000000 1.00000000 0.00000000 0.586000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 3.56200000 1.00000000 0.00000000 1.14800000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.37600000 1.00000000 a 10 $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 12 5 0 99920.0000 0.00023090 -0.00005430 0.00000000 0.00000000 0.00000000 14960.0000 0.00094870 -0.00022420 0.00000000 0.00000000 0.00000000 3399.00000 0.00395280 -0.00092990 0.00000000 0.00000000 0.00000000 958.900000 0.01527370 -0.00365780 0.00000000 0.00000000 0.00000000 311.200000 0.05178920 -0.01247560 0.00000000 0.00000000 0.00000000 111.700000 0.14458690 -0.03736560 0.00000000 0.00000000 0.00000000 43.3200000 0.30484080 -0.08642250 0.00000000 0.00000000 0.00000000 17.8000000 0.39929010 -0.15850730 0.00000000 0.00000000 0.00000000 7.50300000 0.21775990 -0.11310740 0.00000000 0.00000000 0.00000000 2.33700000 0.01856410 0.29988850 1.00000000 0.00000000 0.00000000 0.900100000 -0.00215360 0.58530220 0.00000000 1.00000000 0.00000000 0.330100000 0.00094660 0.27101310 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 99.6800000 0.00668350 0.00000000 0.00000000 0.00000000 23.1500000 0.04616320 0.00000000 0.00000000 0.00000000 7.10800000 0.17359490 0.00000000 0.00000000 0.00000000 2.44100000 0.36449820 1.00000000 0.00000000 0.00000000 0.833900000 0.43798400 0.00000000 1.00000000 0.00000000 0.266200000 0.24179320 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 6.47100000 1.00000000 0.00000000 0.00000000 2.21300000 0.00000000 1.00000000 0.00000000 0.747000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 4.65700000 1.00000000 0.00000000 1.52400000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.98300000 1.00000000 a 13 $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 419600.000 0.00013890 -0.00003620 0.00000840 0.00000000 0.00000000 0.00000000 62830.0000 0.00047530 -0.00012410 0.00002860 0.00000000 0.00000000 0.00000000 14290.0000 0.00162920 -0.00042670 0.00009860 0.00000000 0.00000000 0.00000000 4038.00000 0.00552900 -0.00144840 0.00033440 0.00000000 0.00000000 0.00000000 1312.00000 0.01826350 -0.00485070 0.00112250 0.00000000 0.00000000 0.00000000 470.500000 0.05515140 -0.01488720 0.00344290 0.00000000 0.00000000 0.00000000 181.800000 0.14269440 -0.04097610 0.00954400 0.00000000 0.00000000 0.00000000 74.4600000 0.28974630 -0.09285210 0.02174120 0.00000000 0.00000000 0.00000000 31.9000000 0.38354310 -0.16463990 0.03965220 0.00000000 0.00000000 0.00000000 13.9600000 0.23126930 -0.13936330 0.03437070 0.00000000 0.00000000 0.00000000 5.18000000 0.02906790 0.19841860 -0.05362250 0.00000000 0.00000000 0.00000000 2.26500000 -0.00297290 0.57238490 -0.19270240 0.00000000 0.00000000 0.00000000 0.966400000 0.00165030 0.37123900 -0.25229090 0.00000000 0.00000000 0.00000000 0.244700000 -0.00059910 0.02281630 0.27867630 1.00000000 0.00000000 0.00000000 0.118400000 0.00042640 -0.00875750 0.60304580 0.00000000 1.00000000 0.00000000 0.050100000 -0.00012150 0.00203520 0.28587360 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 891.300000 0.00055790 -0.00010070 0.00000000 0.00000000 0.00000000 211.300000 0.00429740 -0.00077040 0.00000000 0.00000000 0.00000000 68.2800000 0.02153720 -0.00391920 0.00000000 0.00000000 0.00000000 25.7000000 0.07679880 -0.01399740 0.00000000 0.00000000 0.00000000 10.6300000 0.19457990 -0.03671110 0.00000000 0.00000000 0.00000000 4.60200000 0.33436600 -0.06270270 0.00000000 0.00000000 0.00000000 2.01500000 0.37468900 -0.07882050 0.00000000 0.00000000 0.00000000 0.870600000 0.20384590 -0.02868710 0.00000000 0.00000000 0.00000000 0.297200000 0.02140420 0.23795810 1.00000000 0.00000000 0.00000000 0.110000000 -0.00202470 0.55074110 0.00000000 1.00000000 0.00000000 0.039890000 0.00081900 0.35530380 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.080400000 1.00000000 0.00000000 0.00000000 0.199000000 0.00000000 1.00000000 0.00000000 0.494000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.154000000 1.00000000 0.00000000 0.401000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.357000000 1.00000000 a 14 $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 513000.000 0.00014380 -0.00003840 0.00000990 0.00000000 0.00000000 0.00000000 76820.0000 0.00048230 -0.00012900 0.00003300 0.00000000 0.00000000 0.00000000 17470.0000 0.00161220 -0.00043250 0.00011090 0.00000000 0.00000000 0.00000000 4935.00000 0.00533960 -0.00143400 0.00036720 0.00000000 0.00000000 0.00000000 1602.00000 0.01740670 -0.00473310 0.00121580 0.00000000 0.00000000 0.00000000 574.100000 0.05243740 -0.01450110 0.00371970 0.00000000 0.00000000 0.00000000 221.500000 0.13676970 -0.04009440 0.01037150 0.00000000 0.00000000 0.00000000 90.5400000 0.28194290 -0.09215420 0.02394220 0.00000000 0.00000000 0.00000000 38.7400000 0.38393090 -0.16579710 0.04443890 0.00000000 0.00000000 0.00000000 16.9500000 0.24374200 -0.15031430 0.04122550 0.00000000 0.00000000 0.00000000 6.45200000 0.03395350 0.17217600 -0.05133500 0.00000000 0.00000000 0.00000000 2.87400000 -0.00330640 0.56939710 -0.21766050 0.00000000 0.00000000 0.00000000 1.25000000 0.00185500 0.39473890 -0.28418310 0.00000000 0.00000000 0.00000000 0.359900000 -0.00068530 0.02832700 0.26756210 1.00000000 0.00000000 0.00000000 0.169900000 0.00043330 -0.00815770 0.63318590 0.00000000 1.00000000 0.00000000 0.070660000 -0.00012120 0.00191240 0.28851510 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1122.00000 0.00052320 -0.00011250 0.00000000 0.00000000 0.00000000 266.000000 0.00397640 -0.00084610 0.00000000 0.00000000 0.00000000 85.9200000 0.02014490 -0.00437180 0.00000000 0.00000000 0.00000000 32.3300000 0.07318480 -0.01585050 0.00000000 0.00000000 0.00000000 13.3700000 0.19024970 -0.04302260 0.00000000 0.00000000 0.00000000 5.80000000 0.33564250 -0.07519070 0.00000000 0.00000000 0.00000000 2.55900000 0.37894490 -0.09697440 0.00000000 0.00000000 0.00000000 1.12400000 0.20089370 -0.02247520 0.00000000 0.00000000 0.00000000 0.398800000 0.02086410 0.29181800 1.00000000 0.00000000 0.00000000 0.153300000 -0.00170280 0.55022240 0.00000000 1.00000000 0.00000000 0.057280000 0.00075100 0.29819490 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.120000000 1.00000000 0.00000000 0.00000000 0.302000000 0.00000000 1.00000000 0.00000000 0.760000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.212000000 1.00000000 0.00000000 0.541000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.461000000 1.00000000 a 15 $ PHOSPHORUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 615200.000 0.00014940 -0.00004080 0.00001120 0.00000000 0.00000000 0.00000000 92120.0000 0.00049270 -0.00013450 0.00003700 0.00000000 0.00000000 0.00000000 20950.0000 0.00161130 -0.00044120 0.00012130 0.00000000 0.00000000 0.00000000 5920.00000 0.00521140 -0.00142940 0.00039250 0.00000000 0.00000000 0.00000000 1922.00000 0.01674350 -0.00464530 0.00128000 0.00000000 0.00000000 0.00000000 688.000000 0.05036030 -0.01421680 0.00391070 0.00000000 0.00000000 0.00000000 265.000000 0.13193730 -0.03937650 0.01092960 0.00000000 0.00000000 0.00000000 108.200000 0.27535080 -0.09153780 0.02551320 0.00000000 0.00000000 0.00000000 46.2200000 0.38387280 -0.16684050 0.04805000 0.00000000 0.00000000 0.00000000 20.2300000 0.25367620 -0.15898410 0.04689490 0.00000000 0.00000000 0.00000000 7.85900000 0.03865190 0.15108340 -0.04805190 0.00000000 0.00000000 0.00000000 3.54700000 -0.00362760 0.56703630 -0.23635880 0.00000000 0.00000000 0.00000000 1.56400000 0.00205480 0.41254170 -0.30855930 0.00000000 0.00000000 0.00000000 0.488800000 -0.00077780 0.03333990 0.26209560 1.00000000 0.00000000 0.00000000 0.226600000 0.00044790 -0.00745380 0.65194270 0.00000000 1.00000000 0.00000000 0.093310000 -0.00012490 0.00183000 0.29132620 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1367.00000 0.00050630 -0.00012110 0.00000000 0.00000000 0.00000000 324.000000 0.00379380 -0.00089840 0.00000000 0.00000000 0.00000000 104.600000 0.01931270 -0.00466490 0.00000000 0.00000000 0.00000000 39.3700000 0.07113810 -0.01717250 0.00000000 0.00000000 0.00000000 16.2600000 0.18868400 -0.04763500 0.00000000 0.00000000 0.00000000 7.05600000 0.33871040 -0.08522090 0.00000000 0.00000000 0.00000000 3.13000000 0.38142510 -0.10945970 0.00000000 0.00000000 0.00000000 1.39400000 0.19485420 -0.01570890 0.00000000 0.00000000 0.00000000 0.517900000 0.01993710 0.32283570 1.00000000 0.00000000 0.00000000 0.203200000 -0.00134860 0.54531230 0.00000000 1.00000000 0.00000000 0.076980000 0.00051740 0.26890830 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.165000000 1.00000000 0.00000000 0.00000000 0.413000000 0.00000000 1.00000000 0.00000000 1.03600000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.280000000 1.00000000 0.00000000 0.703000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.597000000 1.00000000 a 16 $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 727800.000 0.00015540 -0.00004320 0.00001250 0.00000000 0.00000000 0.00000000 109000.000 0.00050460 -0.00014030 0.00004070 0.00000000 0.00000000 0.00000000 24800.0000 0.00161750 -0.00045080 0.00013100 0.00000000 0.00000000 0.00000000 7014.00000 0.00511170 -0.00142790 0.00041430 0.00000000 0.00000000 0.00000000 2278.00000 0.01619050 -0.00457110 0.00133140 0.00000000 0.00000000 0.00000000 814.700000 0.04849920 -0.01393760 0.00405110 0.00000000 0.00000000 0.00000000 313.400000 0.12766760 -0.03869640 0.01135550 0.00000000 0.00000000 0.00000000 127.700000 0.26947670 -0.09089100 0.02677550 0.00000000 0.00000000 0.00000000 54.4800000 0.38316110 -0.16743640 0.05103640 0.00000000 0.00000000 0.00000000 23.8500000 0.26273920 -0.16661690 0.05204690 0.00000000 0.00000000 0.00000000 9.42800000 0.04313220 0.13282930 -0.04429670 0.00000000 0.00000000 0.00000000 4.29000000 -0.00372640 0.56550830 -0.25260720 0.00000000 0.00000000 0.00000000 1.90900000 0.00214790 0.42724150 -0.32976780 0.00000000 0.00000000 0.00000000 0.627000000 -0.00082480 0.03766090 0.26962860 1.00000000 0.00000000 0.00000000 0.287300000 0.00044190 -0.00693020 0.66485560 0.00000000 1.00000000 0.00000000 0.117200000 -0.00012370 0.00182360 0.28510350 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1546.00000 0.00054200 -0.00013880 0.00000000 0.00000000 0.00000000 366.400000 0.00399490 -0.00101480 0.00000000 0.00000000 0.00000000 118.400000 0.02030530 -0.00525630 0.00000000 0.00000000 0.00000000 44.5300000 0.07491030 -0.01944960 0.00000000 0.00000000 0.00000000 18.3800000 0.19795990 -0.05375310 0.00000000 0.00000000 0.00000000 7.96500000 0.35183860 -0.09597300 0.00000000 0.00000000 0.00000000 3.54100000 0.37802590 -0.11787450 0.00000000 0.00000000 0.00000000 1.59100000 0.17045640 0.00978000 0.00000000 0.00000000 0.00000000 0.620500000 0.01514980 0.35881510 1.00000000 0.00000000 0.00000000 0.242000000 0.00006830 0.52536800 0.00000000 1.00000000 0.00000000 0.090140000 0.00040640 0.24913160 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.203000000 1.00000000 0.00000000 0.00000000 0.504000000 0.00000000 1.00000000 0.00000000 1.25000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.335000000 1.00000000 0.00000000 0.869000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.683000000 1.00000000 a 17 $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 834900.000 0.00016410 -0.00004630 0.00001400 0.00000000 0.00000000 0.00000000 125000.000 0.00052670 -0.00014870 0.00004500 0.00000000 0.00000000 0.00000000 28430.0000 0.00166380 -0.00047100 0.00014270 0.00000000 0.00000000 0.00000000 8033.00000 0.00517110 -0.00146770 0.00044390 0.00000000 0.00000000 0.00000000 2608.00000 0.01614500 -0.00462980 0.00140570 0.00000000 0.00000000 0.00000000 933.900000 0.04789900 -0.01398870 0.00423780 0.00000000 0.00000000 0.00000000 360.000000 0.12569470 -0.03867270 0.01183410 0.00000000 0.00000000 0.00000000 147.000000 0.26559950 -0.09092500 0.02792790 0.00000000 0.00000000 0.00000000 62.8800000 0.38119660 -0.16808220 0.05348610 0.00000000 0.00000000 0.00000000 27.6000000 0.26792110 -0.17171360 0.05601610 0.00000000 0.00000000 0.00000000 11.0800000 0.04640820 0.12066310 -0.04164060 0.00000000 0.00000000 0.00000000 5.07500000 -0.00364840 0.56454740 -0.26647920 0.00000000 0.00000000 0.00000000 2.27800000 0.00215290 0.43640540 -0.34524300 0.00000000 0.00000000 0.00000000 0.777500000 -0.00083480 0.04115040 0.27636780 1.00000000 0.00000000 0.00000000 0.352700000 0.00041700 -0.00628790 0.67382910 0.00000000 1.00000000 0.00000000 0.143100000 -0.00011790 0.00180140 0.28081390 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1703.00000 0.00059370 -0.00016060 0.00000000 0.00000000 0.00000000 403.600000 0.00432620 -0.00116490 0.00000000 0.00000000 0.00000000 130.300000 0.02189900 -0.00598970 0.00000000 0.00000000 0.00000000 49.0500000 0.08030250 -0.02216450 0.00000000 0.00000000 0.00000000 20.2600000 0.20966640 -0.06033590 0.00000000 0.00000000 0.00000000 8.78700000 0.36489110 -0.10685790 0.00000000 0.00000000 0.00000000 3.91900000 0.37089100 -0.12201360 0.00000000 0.00000000 0.00000000 1.76500000 0.14576740 0.03906080 0.00000000 0.00000000 0.00000000 0.720700000 0.01078460 0.38521880 1.00000000 0.00000000 0.00000000 0.283900000 0.00116850 0.50677670 0.00000000 1.00000000 0.00000000 0.106000000 0.00034120 0.22737590 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.254000000 1.00000000 0.00000000 0.00000000 0.628000000 0.00000000 1.00000000 0.00000000 1.55100000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.423000000 1.00000000 0.00000000 1.08900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.827000000 1.00000000 a 18 $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 950600.000 0.00017290 -0.00004940 0.00001550 0.00000000 0.00000000 0.00000000 142300.000 0.00054910 -0.00015720 0.00004910 0.00000000 0.00000000 0.00000000 32360.0000 0.00171060 -0.00049090 0.00015360 0.00000000 0.00000000 0.00000000 9145.00000 0.00522360 -0.00150350 0.00046970 0.00000000 0.00000000 0.00000000 2970.00000 0.01608670 -0.00467660 0.00146700 0.00000000 0.00000000 0.00000000 1064.00000 0.04731620 -0.01401540 0.00438620 0.00000000 0.00000000 0.00000000 410.800000 0.12375330 -0.03857500 0.01219870 0.00000000 0.00000000 0.00000000 168.000000 0.26201520 -0.09085260 0.02883600 0.00000000 0.00000000 0.00000000 71.9900000 0.37942650 -0.16854760 0.05547440 0.00000000 0.00000000 0.00000000 31.6700000 0.27264190 -0.17622880 0.05948650 0.00000000 0.00000000 0.00000000 12.8900000 0.04963740 0.10950780 -0.03872480 0.00000000 0.00000000 0.00000000 5.92900000 -0.00352270 0.56389080 -0.27795220 0.00000000 0.00000000 0.00000000 2.67800000 0.00214350 0.44442350 -0.35807990 0.00000000 0.00000000 0.00000000 0.941600000 -0.00084450 0.04429920 0.28070890 1.00000000 0.00000000 0.00000000 0.423900000 0.00039630 -0.00565870 0.68043120 0.00000000 1.00000000 0.00000000 0.171400000 -0.00011370 0.00177990 0.27898640 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1890.00000 0.00063450 -0.00017770 0.00000000 0.00000000 0.00000000 447.800000 0.00455800 -0.00127540 0.00000000 0.00000000 0.00000000 144.600000 0.02298910 -0.00651560 0.00000000 0.00000000 0.00000000 54.4600000 0.08407620 -0.02417650 0.00000000 0.00000000 0.00000000 22.5100000 0.21796970 -0.06516790 0.00000000 0.00000000 0.00000000 9.77400000 0.37441410 -0.11536410 0.00000000 0.00000000 0.00000000 4.36800000 0.36542190 -0.12304610 0.00000000 0.00000000 0.00000000 1.95900000 0.12866010 0.06575760 0.00000000 0.00000000 0.00000000 0.826000000 0.00692790 0.40360000 1.00000000 0.00000000 0.00000000 0.329700000 0.00082480 0.49001670 0.00000000 1.00000000 0.00000000 0.124200000 -0.00014910 0.20859790 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.311000000 1.00000000 0.00000000 0.00000000 0.763000000 0.00000000 1.00000000 0.00000000 1.87300000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.543000000 1.00000000 0.00000000 1.32500000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.00700000 1.00000000 a 31 $ GALLIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ S-TYPE FUNCTIONS 21 7 0 11274496.0 0.00012210 -0.00003870 0.00001480 -0.00000350 0.00000000 0.00000000 0. 1688053.40 0.00034240 -0.00010860 0.00004160 -0.00000970 0.00000000 0.00000000 0. 384140.830 0.00090200 -0.00028650 0.00010970 -0.00002570 0.00000000 0.00000000 0. 108807.030 0.00218820 -0.00069660 0.00026670 -0.00006250 0.00000000 0.00000000 0. 35497.6910 0.00523630 -0.00167550 0.00064230 -0.00015070 0.00000000 0.00000000 0. 12815.1040 0.01254810 -0.00404520 0.00155070 -0.00036340 0.00000000 0.00000000 0. 4998.10870 0.03025760 -0.00991940 0.00381640 -0.00089670 0.00000000 0.00000000 0. 2072.88480 0.07111380 -0.02400860 0.00925150 -0.00216750 0.00000000 0.00000000 0. 903.745820 0.15279920 -0.05509410 0.02146940 -0.00505930 0.00000000 0.00000000 0. 410.443070 0.27242820 -0.11145200 0.04398810 -0.01032170 0.00000000 0.00000000 0. 192.606360 0.34232410 -0.18077620 0.07431230 -0.01768800 0.00000000 0.00000000 0. 92.0496780 0.22810970 -0.16160770 0.06938190 -0.01630150 0.00000000 0.00000000 0. 42.0478110 0.04547720 0.13240470 -0.06561900 0.01531540 0.00000000 0.00000000 0. 21.0692170 -0.00215510 0.54540040 -0.36705560 0.09453710 0.00000000 0.00000000 0. 10.4479150 0.00167360 0.42892560 -0.40852870 0.10563130 0.00000000 0.00000000 0. 4.77765800 -0.00077540 0.06866690 0.23123840 -0.06841600 0.00000000 0.00000000 0. 2.28256600 0.00032950 -0.00049950 0.71403310 -0.26848610 0.00000000 0.00000000 0. 1.03530300 -0.00013160 0.00148020 0.34657730 -0.24318890 0.00000000 0.00000000 0. 0.257674000 0.00004680 -0.00025430 0.01259080 0.38005670 1.00000000 0.00000000 0. 0.119179000 -0.00003270 0.00017640 -0.00438750 0.57889990 0.00000000 1.00000000 0. 0.051294000 0.00000990 -0.00005350 0.00105860 0.22343350 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 16 6 0 22059.7710 0.00018950 -0.00007210 0.00001180 0.00000000 0.00000000 0.00000000 5222.31290 0.00081610 -0.00031140 0.00005060 0.00000000 0.00000000 0.00000000 1696.06010 0.00360800 -0.00138040 0.00022630 0.00000000 0.00000000 0.00000000 648.765730 0.01380760 -0.00533010 0.00086620 0.00000000 0.00000000 0.00000000 275.102670 0.04551480 -0.01783630 0.00293490 0.00000000 0.00000000 0.00000000 125.346340 0.12226490 -0.04950360 0.00807180 0.00000000 0.00000000 0.00000000 60.0543340 0.25115550 -0.10597870 0.01762570 0.00000000 0.00000000 0.00000000 29.7237680 0.35915160 -0.16102860 0.02635210 0.00000000 0.00000000 0.00000000 15.0397810 0.29090650 -0.11028360 0.01865240 0.00000000 0.00000000 0.00000000 7.57227300 0.09612320 0.15160340 -0.03240990 0.00000000 0.00000000 0.00000000 3.73867600 0.00850530 0.42946230 -0.08032460 0.00000000 0.00000000 0.00000000 1.79678800 0.00135540 0.42015050 -0.09966140 0.00000000 0.00000000 0.00000000 0.829910000 0.00007970 0.15583430 -0.00703140 0.00000000 0.00000000 0.00000000 0.272874000 0.00006650 0.00928570 0.28572930 1.00000000 0.00000000 0.00000000 0.101540000 -0.00002830 -0.00083220 0.54175830 0.00000000 1.00000000 0.00000000 0.037658000 0.00000830 0.00034280 0.31622230 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 12 4 0 766.436960 0.00020430 0.00000000 0.00000000 0.00000000 231.004250 0.00174520 0.00000000 0.00000000 0.00000000 89.7812380 0.00945050 0.00000000 0.00000000 0.00000000 39.5466810 0.03492080 0.00000000 0.00000000 0.00000000 18.6075830 0.09594100 0.00000000 0.00000000 0.00000000 9.15128700 0.19450350 0.00000000 0.00000000 0.00000000 4.56500500 0.28222920 0.00000000 0.00000000 0.00000000 2.25306600 0.30782190 0.00000000 0.00000000 0.00000000 1.08672300 0.25269030 0.00000000 0.00000000 0.00000000 0.503304000 0.13661160 1.00000000 0.00000000 0.00000000 0.212283000 0.03093030 0.00000000 1.00000000 0.00000000 0.082800000 0.00052430 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.181000000 1.00000000 0.00000000 0.471000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.403200000 1.00000000 a 32 $ GERMANIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ S-TYPE FUNCTIONS 21 7 0 12360507.0 0.00012540 -0.00003990 0.00001540 -0.00000400 0.00000000 0.00000000 0. 1850697.80 0.00035010 -0.00011150 0.00004310 -0.00001110 0.00000000 0.00000000 0. 421131.420 0.00091820 -0.00029300 0.00011340 -0.00002920 0.00000000 0.00000000 0. 119278.260 0.00221320 -0.00070810 0.00027400 -0.00007070 0.00000000 0.00000000 0. 38912.2770 0.00525370 -0.00168930 0.00065440 -0.00016890 0.00000000 0.00000000 0. 14048.6820 0.01246660 -0.00403980 0.00156510 -0.00040350 0.00000000 0.00000000 0. 5480.69920 0.02977060 -0.00980580 0.00381140 -0.00098510 0.00000000 0.00000000 0. 2274.20550 0.06948560 -0.02356840 0.00917960 -0.00236570 0.00000000 0.00000000 0. 992.241290 0.14907680 -0.05388210 0.02120590 -0.00549730 0.00000000 0.00000000 0. 450.999660 0.26723900 -0.10930390 0.04359540 -0.01125300 0.00000000 0.00000000 0. 211.820240 0.34139820 -0.17871720 0.07409310 -0.01940330 0.00000000 0.00000000 0. 101.411020 0.23531250 -0.16678790 0.07239780 -0.01872690 0.00000000 0.00000000 0. 46.9140900 0.05050220 0.11024050 -0.05523860 0.01408150 0.00000000 0.00000000 0. 23.5089500 -0.00171940 0.53277010 -0.35581860 0.10092620 0.00000000 0.00000000 0. 11.6813110 0.00167930 0.44912800 -0.42949060 0.12276740 0.00000000 0.00000000 0. 5.43452600 -0.00078990 0.08026480 0.18390530 -0.05942560 0.00000000 0.00000000 0. 2.60880800 0.00033890 -0.00000260 0.71931700 -0.29890590 0.00000000 0.00000000 0. 1.19844200 -0.00014290 0.00159040 0.37906530 -0.28699190 0.00000000 0.00000000 0. 0.329808000 0.00005400 -0.00030520 0.01621770 0.38083800 1.00000000 0.00000000 0. 0.155433000 -0.00003580 0.00019290 -0.00483690 0.59906100 0.00000000 1.00000000 0. 0.066913000 0.00001030 -0.00005740 0.00113440 0.22747200 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 16 6 0 24017.4660 0.00019450 -0.00007520 0.00001480 0.00000000 0.00000000 0.00000000 5685.71750 0.00081850 -0.00031710 0.00006230 0.00000000 0.00000000 0.00000000 1846.48590 0.00357240 -0.00138780 0.00027450 0.00000000 0.00000000 0.00000000 706.249810 0.01357520 -0.00532120 0.00104530 0.00000000 0.00000000 0.00000000 299.456100 0.04470800 -0.01778780 0.00353100 0.00000000 0.00000000 0.00000000 136.439040 0.12040560 -0.04949580 0.00976250 0.00000000 0.00000000 0.00000000 65.3901550 0.24867030 -0.10655910 0.02137950 0.00000000 0.00000000 0.00000000 32.3937350 0.35812980 -0.16308770 0.03236680 0.00000000 0.00000000 0.00000000 16.4156160 0.29337430 -0.11370000 0.02300920 0.00000000 0.00000000 0.00000000 8.28778700 0.09915650 0.14823560 -0.03855790 0.00000000 0.00000000 0.00000000 4.11263400 0.00910300 0.42981900 -0.09919830 0.00000000 0.00000000 0.00000000 1.99885400 0.00138960 0.42131630 -0.12272460 0.00000000 0.00000000 0.00000000 0.944291000 0.00004040 0.15399370 -0.00679120 0.00000000 0.00000000 0.00000000 0.341211000 0.00007320 0.00964700 0.32874280 1.00000000 0.00000000 0.00000000 0.134350000 -0.00003350 -0.00051320 0.54284090 0.00000000 1.00000000 0.00000000 0.051735000 0.00000890 0.00026910 0.26709450 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 12 4 0 864.674110 0.00019630 0.00000000 0.00000000 0.00000000 261.037630 0.00166030 0.00000000 0.00000000 0.00000000 101.770300 0.00898240 0.00000000 0.00000000 0.00000000 45.1166410 0.03327610 0.00000000 0.00000000 0.00000000 21.4306860 0.09164370 0.00000000 0.00000000 0.00000000 10.6598610 0.18823030 0.00000000 0.00000000 0.00000000 5.39228700 0.27922070 0.00000000 0.00000000 0.00000000 2.70449700 0.31124430 0.00000000 0.00000000 0.00000000 1.32854400 0.25613630 0.00000000 0.00000000 0.00000000 0.626452000 0.13224360 1.00000000 0.00000000 0.00000000 0.266013000 0.02690110 0.00000000 1.00000000 0.00000000 0.106300000 0.00042730 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.549200000 1.00000000 0.00000000 0.219000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.468100000 1.00000000 a 33 $ ARSENIC (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ S-TYPE FUNCTIONS 21 7 0 13600341.0 0.00012810 -0.00004100 0.00001600 -0.00000440 0.00000000 0.00000000 0. 2036507.30 0.00035620 -0.00011400 0.00004460 -0.00001230 0.00000000 0.00000000 0. 463432.780 0.00093010 -0.00029820 0.00011660 -0.00003230 0.00000000 0.00000000 0. 131259.940 0.00222760 -0.00071620 0.00028000 -0.00007750 0.00000000 0.00000000 0. 42819.1920 0.00524580 -0.00169480 0.00066330 -0.00018370 0.00000000 0.00000000 0. 15457.0190 0.01233090 -0.00401570 0.00157240 -0.00043480 0.00000000 0.00000000 0. 6028.45830 0.02918430 -0.00965560 0.00379170 -0.00105140 0.00000000 0.00000000 0. 2500.55990 0.06771980 -0.02306870 0.00908170 -0.00251090 0.00000000 0.00000000 0. 1090.61490 0.14524010 -0.05260160 0.02090820 -0.00581490 0.00000000 0.00000000 0. 495.621540 0.26199830 -0.10708350 0.04315940 -0.01195270 0.00000000 0.00000000 0. 232.816690 0.34031990 -0.17652780 0.07380900 -0.02073830 0.00000000 0.00000000 0. 111.631180 0.24252800 -0.17156600 0.07527210 -0.02090560 0.00000000 0.00000000 0. 52.2699500 0.05604250 0.08892970 -0.04518430 0.01223660 0.00000000 0.00000000 0. 26.1498780 -0.00110990 0.51894300 -0.34429390 0.10485810 0.00000000 0.00000000 0. 13.0187570 0.00165050 0.46766630 -0.44824160 0.13802680 0.00000000 0.00000000 0. 6.15543200 -0.00078650 0.09286510 0.13919540 -0.04766280 0.00000000 0.00000000 0. 2.95912700 0.00033730 0.00079830 0.72285930 -0.32367300 0.00000000 0.00000000 0. 1.37387400 -0.00015010 0.00164370 0.40853590 -0.32606220 0.00000000 0.00000000 0. 0.408850000 0.00005920 -0.00033890 0.02010260 0.37337990 1.00000000 0.00000000 0. 0.194511000 -0.00003680 0.00019320 -0.00510420 0.62137810 0.00000000 1.00000000 0. 0.083641000 0.00001000 -0.00005750 0.00119760 0.23414860 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 16 6 0 25570.4180 0.00020430 -0.00008010 0.00001780 0.00000000 0.00000000 0.00000000 6052.92370 0.00084480 -0.00033240 0.00007380 0.00000000 0.00000000 0.00000000 1965.70020 0.00364820 -0.00143890 0.00032100 0.00000000 0.00000000 0.00000000 751.772290 0.01377120 -0.00548240 0.00121740 0.00000000 0.00000000 0.00000000 318.681400 0.04524670 -0.01828410 0.00409360 0.00000000 0.00000000 0.00000000 145.147490 0.12169920 -0.05084400 0.01134360 0.00000000 0.00000000 0.00000000 69.5411620 0.25091950 -0.10932040 0.02473980 0.00000000 0.00000000 0.00000000 34.4513760 0.35937910 -0.16653100 0.03748100 0.00000000 0.00000000 0.00000000 17.4606100 0.29080930 -0.11197050 0.02523540 0.00000000 0.00000000 0.00000000 8.80860900 0.09645090 0.15820780 -0.04628490 0.00000000 0.00000000 0.00000000 4.37864600 0.00847830 0.43942250 -0.11728970 0.00000000 0.00000000 0.00000000 2.14440500 0.00139710 0.41474210 -0.13952910 0.00000000 0.00000000 0.00000000 1.02935000 -0.00003650 0.13963960 0.00360010 0.00000000 0.00000000 0.00000000 0.404636000 0.00008910 0.00837550 0.36389960 1.00000000 0.00000000 0.00000000 0.165622000 -0.00004090 -0.00016940 0.53562680 0.00000000 1.00000000 0.00000000 0.065610000 0.00001110 0.00006970 0.23314200 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 12 4 0 996.979600 0.00017860 0.00000000 0.00000000 0.00000000 300.985180 0.00150250 0.00000000 0.00000000 0.00000000 117.234730 0.00822980 0.00000000 0.00000000 0.00000000 51.9569040 0.03115970 0.00000000 0.00000000 0.00000000 24.6894400 0.08763250 0.00000000 0.00000000 0.00000000 12.2951710 0.18433520 0.00000000 0.00000000 0.00000000 6.24465200 0.27944460 0.00000000 0.00000000 0.00000000 3.15546000 0.31575540 0.00000000 0.00000000 0.00000000 1.56804900 0.25782970 0.00000000 0.00000000 0.00000000 0.748647000 0.12688680 1.00000000 0.00000000 0.00000000 0.319125000 0.02357720 0.00000000 1.00000000 0.00000000 0.130000000 0.00035710 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.264000000 1.00000000 0.00000000 0.644000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.546500000 1.00000000 a 34 $ SELENIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ S-TYPE FUNCTIONS 21 7 0 15011000.0 0.00013030 -0.00004190 0.00001650 -0.00000490 0.00000000 0.00000000 0. 2247500.00 0.00036100 -0.00011610 0.00004590 -0.00001350 0.00000000 0.00000000 0. 511450.000 0.00093840 -0.00030230 0.00011940 -0.00003500 0.00000000 0.00000000 0. 144870.000 0.00223320 -0.00072140 0.00028500 -0.00008360 0.00000000 0.00000000 0. 47261.0000 0.00521640 -0.00169300 0.00066940 -0.00019660 0.00000000 0.00000000 0. 17062.0000 0.01214220 -0.00397310 0.00157200 -0.00046100 0.00000000 0.00000000 0. 6654.50000 0.02846690 -0.00945770 0.00375160 -0.00110320 0.00000000 0.00000000 0. 2759.80000 0.06565050 -0.02245210 0.00893200 -0.00261870 0.00000000 0.00000000 0. 1203.20000 0.14081880 -0.05107210 0.02049850 -0.00604600 0.00000000 0.00000000 0. 546.530000 0.25599850 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25217.0000 0.00023340 -0.00009290 0.00002240 0.00000000 0.00000000 0.00000000 5969.90000 0.00096610 -0.00038570 0.00009310 0.00000000 0.00000000 0.00000000 1938.90000 0.00416350 -0.00166660 0.00040280 0.00000000 0.00000000 0.00000000 741.660000 0.01562920 -0.00632160 0.00152680 0.00000000 0.00000000 0.00000000 314.500000 0.05084460 -0.02089640 0.00506790 0.00000000 0.00000000 0.00000000 143.310000 0.13423480 -0.05718450 0.01389560 0.00000000 0.00000000 0.00000000 68.6500000 0.26870280 -0.11953750 0.02930160 0.00000000 0.00000000 0.00000000 33.9950000 0.36547190 -0.17309800 0.04262070 0.00000000 0.00000000 0.00000000 17.1850000 0.26953910 -0.08948150 0.02057130 0.00000000 0.00000000 0.00000000 8.57400000 0.07667480 0.21311360 -0.06550650 0.00000000 0.00000000 0.00000000 4.22060000 0.00493920 0.47446420 -0.14404560 0.00000000 0.00000000 0.00000000 2.05210000 0.00128470 0.37684870 -0.14168990 0.00000000 0.00000000 0.00000000 0.961560000 -0.00019050 0.08899470 0.06805940 0.00000000 0.00000000 0.00000000 0.421510000 0.00012120 0.00245160 0.41213920 1.00000000 0.00000000 0.00000000 0.176260000 -0.00005790 0.00113660 0.49423120 0.00000000 1.00000000 0.00000000 0.070663000 0.00001340 -0.00007420 0.19415340 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 12 4 0 1143.40000 0.00016300 0.00000000 0.00000000 0.00000000 345.330000 0.00135980 0.00000000 0.00000000 0.00000000 134.460000 0.00751890 0.00000000 0.00000000 0.00000000 59.5670000 0.02908140 0.00000000 0.00000000 0.00000000 28.2830000 0.08377980 0.00000000 0.00000000 0.00000000 14.0610000 0.18116770 0.00000000 0.00000000 0.00000000 7.13900000 0.28121520 0.00000000 0.00000000 0.00000000 3.61480000 0.32141680 0.00000000 0.00000000 0.00000000 1.80720000 0.25889630 0.00000000 0.00000000 0.00000000 0.869440000 0.12085200 1.00000000 0.00000000 0.00000000 0.370360000 0.02033570 0.00000000 1.00000000 0.00000000 0.153000000 0.00030050 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.284000000 1.00000000 0.00000000 0.709700000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.573000000 1.00000000 a 35 $ BROMINE (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ S-TYPE FUNCTIONS 21 7 0 16475000.0 0.00013290 -0.00004290 0.00001710 -0.00000530 0.00000000 0.00000000 0. 2466600.00 0.00036680 -0.00011850 0.00004730 -0.00001450 0.00000000 0.00000000 0. 561310.000 0.00094940 -0.00030720 0.00012260 -0.00003770 0.00000000 0.00000000 0. 158990.000 0.00224610 -0.00072890 0.00029080 -0.00008940 0.00000000 0.00000000 0. 51869.0000 0.00520730 -0.00169760 0.00067790 -0.00020850 0.00000000 0.00000000 0. 18726.0000 0.01201040 -0.00394840 0.00157800 -0.00048470 0.00000000 0.00000000 0. 7303.60000 0.02790100 -0.00930840 0.00372860 -0.00114860 0.00000000 0.00000000 0. 3029.10000 0.06389730 -0.02194100 0.00881780 -0.00270810 0.00000000 0.00000000 0. 1320.80000 0.13686230 -0.04972260 0.02014570 -0.00622450 0.00000000 0.00000000 0. 600.030000 0.25023490 -0.10198130 0.04192990 -0.01290000 0.00000000 0.00000000 0. 281.900000 0.33687550 -0.17114370 0.07271230 -0.02269840 0.00000000 0.00000000 0. 135.540000 0.25775220 -0.18027750 0.08062500 -0.02490480 0.00000000 0.00000000 0. 64.8700000 0.06957540 0.04736920 -0.02522540 0.00726160 0.00000000 0.00000000 0. 32.1290000 0.00079840 0.48796280 -0.31996610 0.10838440 0.00000000 0.00000000 0. 16.0370000 0.00144890 0.50064950 -0.47948880 0.16500890 0.00000000 0.00000000 0. 7.78490000 -0.00070140 0.12084020 0.05727490 -0.02012290 0.00000000 0.00000000 0. 3.72470000 0.00029260 0.00321180 0.72534270 -0.36445710 0.00000000 0.00000000 0. 1.75830000 -0.00014530 0.00159390 0.45885360 -0.39677250 0.00000000 0.00000000 0. 0.583310000 0.00006040 -0.00036060 0.02793530 0.37189050 1.00000000 0.00000000 0. 0.278560000 -0.00003420 0.00016230 -0.00519530 0.66021940 0.00000000 1.00000000 0. 0.118290000 0.00000920 -0.00005260 0.00128940 0.23573930 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 16 6 0 26607.0000 0.00024610 -0.00009930 0.00002570 0.00000000 0.00000000 0.00000000 6298.20000 0.00100350 -0.00040620 0.00010500 0.00000000 0.00000000 0.00000000 2045.20000 0.00428440 -0.00173920 0.00044970 0.00000000 0.00000000 0.00000000 782.160000 0.01598110 -0.00655560 0.00169740 0.00000000 0.00000000 0.00000000 331.630000 0.05181320 -0.02160640 0.00560530 0.00000000 0.00000000 0.00000000 151.110000 0.13633840 -0.05895300 0.01536940 0.00000000 0.00000000 0.00000000 72.3920000 0.27172140 -0.12281230 0.03220020 0.00000000 0.00000000 0.00000000 35.8620000 0.36621890 -0.17610010 0.04665420 0.00000000 0.00000000 0.00000000 18.1340000 0.26551600 -0.08537250 0.02027820 0.00000000 0.00000000 0.00000000 9.04300000 0.07362890 0.22644120 -0.07420250 0.00000000 0.00000000 0.00000000 4.45000000 0.00448290 0.48592970 -0.16306000 0.00000000 0.00000000 0.00000000 2.16610000 0.00120900 0.36510960 -0.14547540 0.00000000 0.00000000 0.00000000 0.996280000 -0.00022150 0.07485840 0.11175760 0.00000000 0.00000000 0.00000000 0.454430000 0.00012520 0.00074580 0.43568820 1.00000000 0.00000000 0.00000000 0.194040000 -0.00006550 0.00172190 0.46503800 0.00000000 1.00000000 0.00000000 0.078997000 0.00001280 -0.00004900 0.16840770 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 12 4 0 1289.60000 0.00015270 0.00000000 0.00000000 0.00000000 389.750000 0.00126190 0.00000000 0.00000000 0.00000000 151.760000 0.00701540 0.00000000 0.00000000 0.00000000 67.2230000 0.02757560 0.00000000 0.00000000 0.00000000 31.9130000 0.08090150 0.00000000 0.00000000 0.00000000 15.8570000 0.17866910 0.00000000 0.00000000 0.00000000 8.05450000 0.28261350 0.00000000 0.00000000 0.00000000 4.08870000 0.32598930 0.00000000 0.00000000 0.00000000 2.05560000 0.25923160 0.00000000 0.00000000 0.00000000 0.995090000 0.11561160 1.00000000 0.00000000 0.00000000 0.423130000 0.01799470 0.00000000 1.00000000 0.00000000 0.177900000 0.00025680 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.340700000 1.00000000 0.00000000 0.825700000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.649100000 1.00000000 a 36 $ KRYPTON (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ S-TYPE FUNCTIONS 21 7 0 18226108.0 0.00013460 -0.00004360 0.00001760 -0.00000560 0.00000000 0.00000000 0. 2728802.50 0.00036990 -0.00012000 0.00004830 -0.00001540 0.00000000 0.00000000 0. 620997.710 0.00095320 -0.00030980 0.00012480 -0.00003980 0.00000000 0.00000000 0. 175899.580 0.00224140 -0.00073060 0.00029430 -0.00009390 0.00000000 0.00000000 0. 57387.4970 0.00515640 -0.00168820 0.00068060 -0.00021750 0.00000000 0.00000000 0. 20717.1810 0.01178310 -0.00389100 0.00157020 -0.00050100 0.00000000 0.00000000 0. 8078.88990 0.02711810 -0.00908180 0.00367200 -0.00117490 0.00000000 0.00000000 0. 3349.51700 0.06170180 -0.02126370 0.00862880 -0.00275270 0.00000000 0.00000000 0. 1459.78120 0.13209380 -0.04803110 0.01963480 -0.00630130 0.00000000 0.00000000 0. 662.893910 0.24335130 -0.09893210 0.04105300 -0.01311960 0.00000000 0.00000000 0. 311.392150 0.33422310 -0.16768470 0.07175030 -0.02326250 0.00000000 0.00000000 0. 149.937510 0.26600100 -0.18420990 0.08306520 -0.02666870 0.00000000 0.00000000 0. 72.4982490 0.07833910 0.02595460 -0.01477510 0.00411940 0.00000000 0.00000000 0. 35.5693540 0.00228300 0.46972710 -0.30601060 0.10765120 0.00000000 0.00000000 0. 17.7666330 0.00124400 0.51592350 -0.49244580 0.17643120 0.00000000 0.00000000 0. 8.71238300 -0.00060640 0.13698520 0.01737040 -0.00448790 0.00000000 0.00000000 0. 4.14497100 0.00024450 0.00481790 0.72411990 -0.37916950 0.00000000 0.00000000 0. 1.96964900 -0.00013110 0.00151580 0.48161450 -0.42811490 0.00000000 0.00000000 0. 0.679952000 0.00005590 -0.00036140 0.03211470 0.36711540 1.00000000 0.00000000 0. 0.324502000 -0.00003010 0.00014110 -0.00514290 0.67717710 0.00000000 1.00000000 0. 0.137441000 0.00000810 -0.00005010 0.00134890 0.23910410 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 16 6 0 28600.8310 0.00025340 -0.00010360 0.00002810 0.00000000 0.00000000 0.00000000 6770.99120 0.00101310 -0.00041570 0.00011290 0.00000000 0.00000000 0.00000000 2199.04890 0.00427290 -0.00175850 0.00047740 0.00000000 0.00000000 0.00000000 841.179570 0.01581460 -0.00657570 0.00178950 0.00000000 0.00000000 0.00000000 356.766330 0.05114690 -0.02162220 0.00589010 0.00000000 0.00000000 0.00000000 162.636200 0.13470350 -0.05903170 0.01618270 0.00000000 0.00000000 0.00000000 77.9660350 0.26953130 -0.12353130 0.03401720 0.00000000 0.00000000 0.00000000 38.6614890 0.36563510 -0.17821070 0.04973180 0.00000000 0.00000000 0.00000000 19.5767910 0.26803300 -0.08893680 0.02205550 0.00000000 0.00000000 0.00000000 9.79176100 0.07586520 0.22465050 -0.07780250 0.00000000 0.00000000 0.00000000 4.83538300 0.00476260 0.49039190 -0.17652630 0.00000000 0.00000000 0.00000000 2.36812500 0.00117710 0.36498390 -0.15206890 0.00000000 0.00000000 0.00000000 1.08999600 -0.00022940 0.07210210 0.13614870 0.00000000 0.00000000 0.00000000 0.504588000 0.00013450 -0.00012240 0.44952090 1.00000000 0.00000000 0.00000000 0.218455000 -0.00005850 0.00124770 0.44818050 0.00000000 1.00000000 0.00000000 0.089959000 0.00001600 -0.00025270 0.15331450 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 12 4 0 1437.77920 0.00014570 0.00000000 0.00000000 0.00000000 434.268460 0.00119470 0.00000000 0.00000000 0.00000000 168.926990 0.00667780 0.00000000 0.00000000 0.00000000 74.7775350 0.02656660 0.00000000 0.00000000 0.00000000 35.5160240 0.07888040 0.00000000 0.00000000 0.00000000 17.6710510 0.17641280 0.00000000 0.00000000 0.00000000 9.00461100 0.28256810 0.00000000 0.00000000 0.00000000 4.59477300 0.32872000 0.00000000 0.00000000 0.00000000 2.32648600 0.25961160 0.00000000 0.00000000 0.00000000 1.13324700 0.11230400 1.00000000 0.00000000 0.00000000 0.481307000 0.01658330 0.00000000 1.00000000 0.00000000 0.205300000 0.00023250 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.413000000 1.00000000 0.00000000 0.955700000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.739500000 1.00000000 ergo-3.8/basis/cc-pV(T+d)Z0000644000175000017500000003157313427502153012066 00000000000000$ Basis = cc-pV(T+d)Z $ $Elements supported $ Al Si P S Cl Ar $ $ REFERENCES $Elements References $-------- ---------- $Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys. 114, 9244 (2001) $ $******************************************************************************* a 13 $ ALUMINUM (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ S-TYPE FUNCTIONS 15 5 0 205500.00000 0.00006788 -0.00001764 0.00000407 0.00000000 0.00000000 30780.00000 0.00052715 -0.00013720 0.00003166 0.00000000 0.00000000 7006.00000000 0.00276203 -0.00071891 0.00016612 0.00000000 0.00000000 1985.00000000 0.01147280 -0.00301146 0.00069499 0.00000000 0.00000000 649.10000000 0.03981880 -0.01060140 0.00245511 0.00000000 0.00000000 235.00000000 0.11504000 -0.03213450 0.00744598 0.00000000 0.00000000 91.62000000 0.26088700 -0.08031560 0.01882530 0.00000000 0.00000000 37.67000000 0.39638600 -0.15679400 0.03727720 0.00000000 0.00000000 15.91000000 0.28459700 -0.16837600 0.04194960 0.00000000 0.00000000 5.85000000 0.04445830 0.12687900 -0.03543750 0.00000000 0.00000000 2.54200000 -0.00489838 0.56149400 -0.17513200 0.00000000 0.00000000 1.05700000 0.00261253 0.43661300 -0.27620300 0.00000000 0.00000000 0.29310000 -0.00108915 0.03572930 0.10872900 1.00000000 0.00000000 0.14550000 0.00072207 -0.01145630 0.65280900 0.00000000 0.00000000 0.05650000 -0.00017849 0.00220201 0.39458700 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 444.40000000 0.00162786 -0.00028634 0.00000000 0.00000000 105.10000000 0.01306870 -0.00242308 0.00000000 0.00000000 33.47000000 0.06123410 -0.01086580 0.00000000 0.00000000 12.33000000 0.18787000 -0.03643070 0.00000000 0.00000000 4.86900000 0.36045200 -0.06410740 0.00000000 0.00000000 1.96100000 0.40845400 -0.09722390 0.00000000 0.00000000 0.78340000 0.18864000 0.01474370 1.00000000 0.00000000 0.18880000 0.00976514 0.50344800 0.00000000 0.00000000 0.05557000 -0.00115057 0.59798400 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.57000000 1.00000000 0.00000000 0.00000000 0.33300000 0.00000000 1.00000000 0.00000000 0.11100000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.24400000 1.00000000 a 14 $ SILICON (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ S-TYPE FUNCTIONS 15 5 0 254900.00000 0.00006251 -0.00001664 0.00000426 0.00000000 0.00000000 38190.00000 0.00048555 -0.00012931 0.00003311 0.00000000 0.00000000 8690.00000000 0.00254516 -0.00067883 0.00017401 0.00000000 0.00000000 2462.00000000 0.01058660 -0.00284117 0.00072757 0.00000000 0.00000000 804.80000000 0.03687870 -0.01005510 0.00258333 0.00000000 0.00000000 291.30000000 0.10747900 -0.03057740 0.00786354 0.00000000 0.00000000 113.60000000 0.24793600 -0.07772560 0.02021550 0.00000000 0.00000000 46.75000000 0.39092700 -0.15423600 0.04073200 0.00000000 0.00000000 19.82000000 0.30202600 -0.18036800 0.04993580 0.00000000 0.00000000 7.70800000 0.05592360 0.07982180 -0.02493960 0.00000000 0.00000000 3.34000000 -0.00402406 0.54744100 -0.19035000 0.00000000 0.00000000 1.40200000 0.00258030 0.48011900 -0.31835000 0.00000000 0.00000000 0.43870000 -0.00103821 0.04748460 0.09480360 1.00000000 0.00000000 0.20700000 0.00060793 -0.01069960 0.68118000 0.00000000 0.00000000 0.07944000 -0.00015402 0.00219871 0.39567200 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 481.50000000 0.00192045 -0.00040522 0.00000000 0.00000000 113.90000000 0.01535520 -0.00335896 0.00000000 0.00000000 36.23000000 0.07139910 -0.01528600 0.00000000 0.00000000 13.34000000 0.21305200 -0.04892180 0.00000000 0.00000000 5.25200000 0.39035400 -0.08550080 0.00000000 0.00000000 2.12000000 0.39372100 -0.11213700 0.00000000 0.00000000 0.85610000 0.13256500 0.06182740 1.00000000 0.00000000 0.25280000 0.00395630 0.55191900 0.00000000 0.00000000 0.07889000 0.00033162 0.52349200 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.30300000 1.00000000 0.00000000 0.00000000 0.47600000 0.00000000 1.00000000 0.00000000 0.16000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.33600000 1.00000000 a 15 $ PHOSPHORUS (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ S-TYPE FUNCTIONS 15 5 0 312400.00000 0.00005770 -0.00001567 0.00000431 0.00000000 0.00000000 46800.00000 0.00044830 -0.00012172 0.00003342 0.00000000 0.00000000 10650.00000 0.00234939 -0.00063967 0.00017589 0.00000000 0.00000000 3018.00000000 0.00978265 -0.00267426 0.00073434 0.00000000 0.00000000 986.80000000 0.03414670 -0.00949831 0.00261775 0.00000000 0.00000000 357.40000000 0.10020400 -0.02893490 0.00797852 0.00000000 0.00000000 139.60000000 0.23437200 -0.07451210 0.02079400 0.00000000 0.00000000 57.63000000 0.38243400 -0.14993800 0.04244460 0.00000000 0.00000000 24.60000000 0.31808800 -0.18946700 0.05634360 0.00000000 0.00000000 10.12000000 0.07077880 0.03632700 -0.01273580 0.00000000 0.00000000 4.28300000 -0.00181799 0.52881600 -0.19649500 0.00000000 0.00000000 1.80500000 0.00216180 0.51911500 -0.35355500 0.00000000 0.00000000 0.61580000 -0.00083474 0.06055470 0.07414070 1.00000000 0.00000000 0.27820000 0.00043230 -0.00925695 0.70091200 0.00000000 0.00000000 0.10550000 -0.00011425 0.00210372 0.40473900 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 504.90000000 0.00233728 -0.00055524 0.00000000 0.00000000 119.40000000 0.01854100 -0.00445913 0.00000000 0.00000000 37.96000000 0.08496930 -0.02063500 0.00000000 0.00000000 13.95000000 0.24461500 -0.06176940 0.00000000 0.00000000 5.45700000 0.42276600 -0.10892400 0.00000000 0.00000000 2.17700000 0.36843900 -0.10559900 0.00000000 0.00000000 0.80100000 0.07727340 0.15348300 1.00000000 0.00000000 0.28770000 -0.00379005 0.57698100 0.00000000 0.00000000 0.09714000 0.00159939 0.42243900 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.12000000 1.00000000 0.00000000 0.00000000 0.64800000 0.00000000 1.00000000 0.00000000 0.21800000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.45200000 1.00000000 a 16 $ SULFUR (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ S-TYPE FUNCTIONS 15 5 0 374100.00000 0.00005421 -0.00001498 0.00000435 0.00000000 0.00000000 56050.00000 0.00042085 -0.00011620 0.00003371 0.00000000 0.00000000 12760.00000 0.00220698 -0.00061158 0.00017767 0.00000000 0.00000000 3615.00000000 0.00919258 -0.00255370 0.00074112 0.00000000 0.00000000 1183.00000000 0.03211230 -0.00908708 0.00264591 0.00000000 0.00000000 428.80000000 0.09466830 -0.02770450 0.00807487 0.00000000 0.00000000 167.80000000 0.22363000 -0.07200200 0.02122760 0.00000000 0.00000000 69.47000000 0.37439300 -0.14643900 0.04383230 0.00000000 0.00000000 29.84000000 0.32910800 -0.19515000 0.06127160 0.00000000 0.00000000 12.72000000 0.08470380 0.00819193 -0.00361510 0.00000000 0.00000000 5.24400000 0.00044085 0.51660100 -0.20451000 0.00000000 0.00000000 2.21900000 0.00164827 0.54217800 -0.38187100 0.00000000 0.00000000 0.77670000 -0.00062233 0.06884300 0.08268440 1.00000000 0.00000000 0.34900000 0.00030131 -0.00918072 0.71414700 0.00000000 0.00000000 0.13220000 -0.00008413 0.00226832 0.39379100 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 574.40000000 0.00242264 -0.00062010 0.00000000 0.00000000 135.80000000 0.01927960 -0.00493882 0.00000000 0.00000000 43.19000000 0.08854010 -0.02326470 0.00000000 0.00000000 15.87000000 0.25465400 -0.06851950 0.00000000 0.00000000 6.20800000 0.43398400 -0.12389600 0.00000000 0.00000000 2.48300000 0.35495300 -0.09694990 0.00000000 0.00000000 0.86880000 0.06189410 0.22821500 1.00000000 0.00000000 0.32290000 -0.00502977 0.56939400 0.00000000 0.00000000 0.10980000 0.00209813 0.36630200 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.75600000 1.00000000 0.00000000 0.00000000 0.81200000 0.00000000 1.00000000 0.00000000 0.27300000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.55700000 1.00000000 a 17 $ CHLORINE (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ S-TYPE FUNCTIONS 15 5 0 456100.00000 0.00004930 -0.00001383 0.00000419 0.00000000 0.00000000 68330.00000 0.00038303 -0.00010728 0.00003244 0.00000000 0.00000000 15550.00000 0.00200854 -0.00056508 0.00017111 0.00000000 0.00000000 4405.00000000 0.00838558 -0.00236135 0.00071418 0.00000000 0.00000000 1439.00000000 0.02947030 -0.00845886 0.00256705 0.00000000 0.00000000 520.40000000 0.08783250 -0.02596380 0.00788552 0.00000000 0.00000000 203.10000000 0.21147300 -0.06863620 0.02108670 0.00000000 0.00000000 83.96000000 0.36536400 -0.14187400 0.04422640 0.00000000 0.00000000 36.20000000 0.34088400 -0.19931900 0.06516700 0.00000000 0.00000000 15.83000000 0.10213300 -0.01956620 0.00603012 0.00000000 0.00000000 6.33400000 0.00311675 0.49974100 -0.20649500 0.00000000 0.00000000 2.69400000 0.00105751 0.56373600 -0.40587100 0.00000000 0.00000000 0.97680000 -0.00037800 0.07903250 0.07595580 1.00000000 0.00000000 0.43130000 0.00015614 -0.00835091 0.72566100 0.00000000 0.00000000 0.16250000 -0.00005141 0.00232456 0.39442300 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 663.30000000 0.00240448 -0.00065215 0.00000000 0.00000000 156.80000000 0.01921480 -0.00519445 0.00000000 0.00000000 49.98000000 0.08850970 -0.02469380 0.00000000 0.00000000 18.42000000 0.25602000 -0.07281670 0.00000000 0.00000000 7.24000000 0.43692700 -0.13403000 0.00000000 0.00000000 2.92200000 0.35033400 -0.09477420 0.00000000 0.00000000 1.02200000 0.05854950 0.26228900 1.00000000 0.00000000 0.38180000 -0.00458423 0.56466700 0.00000000 0.00000000 0.13010000 0.00226970 0.34125000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 4.61000000 1.00000000 0.00000000 0.00000000 1.01100000 0.00000000 1.00000000 0.00000000 0.33900000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.70600000 1.00000000 a 18 $ ARGON (15s,9p,3d,1f) -> [5s,4p,3d,1f] $ S-TYPE FUNCTIONS 15 5 0 545000.00000 0.00004558 -0.00001296 0.00000405 0.00000000 0.00000000 81640.00000 0.00035411 -0.00010043 0.00003137 0.00000000 0.00000000 18580.00000 0.00185797 -0.00052958 0.00016565 0.00000000 0.00000000 5261.00000000 0.00776851 -0.00221396 0.00069166 0.00000000 0.00000000 1717.00000000 0.02742320 -0.00796845 0.00249790 0.00000000 0.00000000 619.90000000 0.08238360 -0.02458030 0.00771074 0.00000000 0.00000000 241.60000000 0.20123000 -0.06577980 0.02087140 0.00000000 0.00000000 99.79000000 0.35678100 -0.13794200 0.04439650 0.00000000 0.00000000 43.15000000 0.34956300 -0.20163000 0.06802240 0.00000000 0.00000000 19.14000000 0.11826600 -0.04128340 0.01413500 0.00000000 0.00000000 7.48800000 0.00560190 0.48468000 -0.20748900 0.00000000 0.00000000 3.20500000 0.00048347 0.57922400 -0.42504500 0.00000000 0.00000000 1.19600000 -0.00014809 0.08790830 0.07048550 1.00000000 0.00000000 0.52040000 0.00002920 -0.00727553 0.73362700 0.00000000 0.00000000 0.19540000 -0.00002316 0.00232884 0.39600500 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 761.80000000 0.00236976 -0.00066721 0.00000000 0.00000000 180.20000000 0.01901990 -0.00532717 0.00000000 0.00000000 57.50000000 0.08808070 -0.02554940 0.00000000 0.00000000 21.24000000 0.25637700 -0.07571970 0.00000000 0.00000000 8.38800000 0.43871100 -0.14113300 0.00000000 0.00000000 3.41600000 0.34756900 -0.09327680 0.00000000 0.00000000 1.20600000 0.05667400 0.28287200 1.00000000 0.00000000 0.45230000 -0.00523882 0.56245000 0.00000000 0.00000000 0.15450000 0.00164376 0.32505900 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 5.55100000 1.00000000 0.00000000 0.00000000 1.23500000 0.00000000 1.00000000 0.00000000 0.41200000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.89000000 1.00000000 ergo-3.8/basis/cc-pVQZ0000755000175000017500000067706113427502153011536 00000000000000$ cc-pVQZ EMSL Basis Set Exchange Library 11/10/15 12:35 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr. J. Chem. Phys., 110, 7667 (1999) $ $ HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f] $ HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f] a 1 $ S-TYPE FUNCTIONS 6 4 0 82.6400000 0.0020060 0.0000000 0.0000000 0.0000000 12.4100000 0.0153430 0.0000000 0.0000000 0.0000000 2.8240000 0.0755790 0.0000000 0.0000000 0.0000000 0.7977000 0.0000000 1.0000000 0.0000000 0.0000000 0.2581000 0.0000000 0.0000000 1.0000000 0.0000000 0.0898900 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 3 3 0 2.2920000 1.0000000 0.0000000 0.0000000 0.8380000 0.0000000 1.0000000 0.0000000 0.2920000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 2.0620000 1.0000000 0.0000000 0.6620000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 1.3970000 1.0000000 $ HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f] $ HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f] a 2 $ S-TYPE FUNCTIONS 7 4 0 528.5000000 0.0009400 0.0000000 0.0000000 0.0000000 79.3100000 0.0072140 0.0000000 0.0000000 0.0000000 18.0500000 0.0359750 0.0000000 0.0000000 0.0000000 5.0850000 0.1277820 0.0000000 0.0000000 0.0000000 1.6090000 0.0000000 1.0000000 0.0000000 0.0000000 0.5363000 0.0000000 0.0000000 1.0000000 0.0000000 0.1833000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 3 3 0 5.9940000 1.0000000 0.0000000 0.0000000 1.7450000 0.0000000 1.0000000 0.0000000 0.5600000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 4.2990000 1.0000000 0.0000000 1.2230000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 2.6800000 1.0000000 $ LITHIUM (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ LITHIUM (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 3 $ S-TYPE FUNCTIONS 12 5 0 6601.0000000 0.0001170 -0.0000180 0.0000000 0.0000000 0.0000000 989.7000000 0.0009110 -0.0001420 0.0000000 0.0000000 0.0000000 225.7000000 0.0047280 -0.0007410 0.0000000 0.0000000 0.0000000 64.2900000 0.0191970 -0.0030200 0.0000000 0.0000000 0.0000000 21.1800000 0.0630470 -0.0101230 0.0000000 0.0000000 0.0000000 7.7240000 0.1632080 -0.0270940 0.0000000 0.0000000 0.0000000 3.0030000 0.3148270 -0.0573590 0.0000000 0.0000000 0.0000000 1.2120000 0.3939360 -0.0938950 0.0000000 0.0000000 0.0000000 0.4930000 0.1969180 -0.1210910 0.0000000 0.0000000 0.0000000 0.0951500 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0479100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0222000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 6.2500000 0.0033880 0.0000000 0.0000000 0.0000000 1.3700000 0.0193160 0.0000000 0.0000000 0.0000000 0.3672000 0.0791040 0.0000000 0.0000000 0.0000000 0.1192000 0.0000000 1.0000000 0.0000000 0.0000000 0.0447400 0.0000000 0.0000000 1.0000000 0.0000000 0.0179500 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.3440000 1.0000000 0.0000000 0.0000000 0.1530000 0.0000000 1.0000000 0.0000000 0.0680000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2460000 1.0000000 0.0000000 0.1292000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.2380000 1.0000000 $ BERYLLIUM (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BERYLLIUM (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 4 $ S-TYPE FUNCTIONS 12 5 0 14630.0000000 0.0000920 -0.0000170 0.0000000 0.0000000 0.0000000 2191.0000000 0.0007130 -0.0001300 0.0000000 0.0000000 0.0000000 498.2000000 0.0037350 -0.0006790 0.0000000 0.0000000 0.0000000 140.9000000 0.0154680 -0.0028570 0.0000000 0.0000000 0.0000000 45.8600000 0.0528740 -0.0098130 0.0000000 0.0000000 0.0000000 16.4700000 0.1456940 -0.0286090 0.0000000 0.0000000 0.0000000 6.3190000 0.3026810 -0.0637600 0.0000000 0.0000000 0.0000000 2.5350000 0.4049360 -0.1172310 0.0000000 0.0000000 0.0000000 1.0350000 0.2223870 -0.1212020 0.0000000 0.0000000 0.0000000 0.2528000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1052000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0426100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 14.0300000 0.0040990 0.0000000 0.0000000 0.0000000 3.1680000 0.0256260 0.0000000 0.0000000 0.0000000 0.9024000 0.1037680 0.0000000 0.0000000 0.0000000 0.3036000 0.0000000 1.0000000 0.0000000 0.0000000 0.1130000 0.0000000 0.0000000 1.0000000 0.0000000 0.0428600 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 1.0720000 1.0000000 0.0000000 0.0000000 0.4410000 0.0000000 1.0000000 0.0000000 0.1811000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4810000 1.0000000 0.0000000 0.2550000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.4150000 1.0000000 $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 5 $ S-TYPE FUNCTIONS 12 5 0 23870.0000000 0.0000880 -0.0000180 0.0000000 0.0000000 0.0000000 3575.0000000 0.0006870 -0.0001390 0.0000000 0.0000000 0.0000000 812.8000000 0.0036000 -0.0007250 0.0000000 0.0000000 0.0000000 229.7000000 0.0149490 -0.0030630 0.0000000 0.0000000 0.0000000 74.6900000 0.0514350 -0.0105810 0.0000000 0.0000000 0.0000000 26.8100000 0.1433020 -0.0313650 0.0000000 0.0000000 0.0000000 10.3200000 0.3009350 -0.0710120 0.0000000 0.0000000 0.0000000 4.1780000 0.4035260 -0.1321030 0.0000000 0.0000000 0.0000000 1.7270000 0.2253400 -0.1230720 0.0000000 0.0000000 0.0000000 0.4704000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1896000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0739400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 22.2600000 0.0050950 0.0000000 0.0000000 0.0000000 5.0580000 0.0332060 0.0000000 0.0000000 0.0000000 1.4870000 0.1323140 0.0000000 0.0000000 0.0000000 0.5071000 0.0000000 1.0000000 0.0000000 0.0000000 0.1812000 0.0000000 0.0000000 1.0000000 0.0000000 0.0646300 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 1.1100000 1.0000000 0.0000000 0.0000000 0.4020000 0.0000000 1.0000000 0.0000000 0.1450000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.8820000 1.0000000 0.0000000 0.3110000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.6730000 1.0000000 $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 6 $ S-TYPE FUNCTIONS 12 5 0 33980.0000000 0.0000910 -0.0000190 0.0000000 0.0000000 0.0000000 5089.0000000 0.0007040 -0.0001510 0.0000000 0.0000000 0.0000000 1157.0000000 0.0036930 -0.0007850 0.0000000 0.0000000 0.0000000 326.6000000 0.0153600 -0.0033240 0.0000000 0.0000000 0.0000000 106.1000000 0.0529290 -0.0115120 0.0000000 0.0000000 0.0000000 38.1100000 0.1470430 -0.0341600 0.0000000 0.0000000 0.0000000 14.7500000 0.3056310 -0.0771730 0.0000000 0.0000000 0.0000000 6.0350000 0.3993450 -0.1414930 0.0000000 0.0000000 0.0000000 2.5300000 0.2170510 -0.1180190 0.0000000 0.0000000 0.0000000 0.7355000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2905000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1111000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 34.5100000 0.0053780 0.0000000 0.0000000 0.0000000 7.9150000 0.0361320 0.0000000 0.0000000 0.0000000 2.3680000 0.1424930 0.0000000 0.0000000 0.0000000 0.8132000 0.0000000 1.0000000 0.0000000 0.0000000 0.2890000 0.0000000 0.0000000 1.0000000 0.0000000 0.1007000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 1.8480000 1.0000000 0.0000000 0.0000000 0.6490000 0.0000000 1.0000000 0.0000000 0.2280000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.4190000 1.0000000 0.0000000 0.4850000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.0110000 1.0000000 $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 7 $ S-TYPE FUNCTIONS 12 5 0 45840.0000000 0.0000920 -0.0000200 0.0000000 0.0000000 0.0000000 6868.0000000 0.0007170 -0.0001590 0.0000000 0.0000000 0.0000000 1563.0000000 0.0037490 -0.0008240 0.0000000 0.0000000 0.0000000 442.4000000 0.0155320 -0.0034780 0.0000000 0.0000000 0.0000000 144.3000000 0.0531460 -0.0119660 0.0000000 0.0000000 0.0000000 52.1800000 0.1467870 -0.0353880 0.0000000 0.0000000 0.0000000 20.3400000 0.3046630 -0.0800770 0.0000000 0.0000000 0.0000000 8.3810000 0.3976840 -0.1467220 0.0000000 0.0000000 0.0000000 3.5290000 0.2176410 -0.1163600 0.0000000 0.0000000 0.0000000 1.0540000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4118000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1552000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 49.3300000 0.0055330 0.0000000 0.0000000 0.0000000 11.3700000 0.0379620 0.0000000 0.0000000 0.0000000 3.4350000 0.1490280 0.0000000 0.0000000 0.0000000 1.1820000 0.0000000 1.0000000 0.0000000 0.0000000 0.4173000 0.0000000 0.0000000 1.0000000 0.0000000 0.1428000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 2.8370000 1.0000000 0.0000000 0.0000000 0.9680000 0.0000000 1.0000000 0.0000000 0.3350000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.0270000 1.0000000 0.0000000 0.6850000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.4270000 1.0000000 $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 8 $ S-TYPE FUNCTIONS 12 5 0 61420.0000000 0.0000900 -0.0000200 0.0000000 0.0000000 0.0000000 9199.0000000 0.0006980 -0.0001590 0.0000000 0.0000000 0.0000000 2091.0000000 0.0036640 -0.0008290 0.0000000 0.0000000 0.0000000 590.9000000 0.0152180 -0.0035080 0.0000000 0.0000000 0.0000000 192.3000000 0.0524230 -0.0121560 0.0000000 0.0000000 0.0000000 69.3200000 0.1459210 -0.0362610 0.0000000 0.0000000 0.0000000 26.9700000 0.3052580 -0.0829920 0.0000000 0.0000000 0.0000000 11.1000000 0.3985080 -0.1520900 0.0000000 0.0000000 0.0000000 4.6820000 0.2169800 -0.1153310 0.0000000 0.0000000 0.0000000 1.4280000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5547000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2067000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 63.4200000 0.0060440 0.0000000 0.0000000 0.0000000 14.6600000 0.0417990 0.0000000 0.0000000 0.0000000 4.4590000 0.1611430 0.0000000 0.0000000 0.0000000 1.5310000 0.0000000 1.0000000 0.0000000 0.0000000 0.5302000 0.0000000 0.0000000 1.0000000 0.0000000 0.1750000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 3.7750000 1.0000000 0.0000000 0.0000000 1.3000000 0.0000000 1.0000000 0.0000000 0.4440000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.6660000 1.0000000 0.0000000 0.8590000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.8460000 1.0000000 $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 9 $ S-TYPE FUNCTIONS 12 5 0 74530.0000000 0.0000950 -0.0000220 0.0000000 0.0000000 0.0000000 11170.0000000 0.0007380 -0.0001720 0.0000000 0.0000000 0.0000000 2543.0000000 0.0038580 -0.0008910 0.0000000 0.0000000 0.0000000 721.0000000 0.0159260 -0.0037480 0.0000000 0.0000000 0.0000000 235.9000000 0.0542890 -0.0128620 0.0000000 0.0000000 0.0000000 85.6000000 0.1495130 -0.0380610 0.0000000 0.0000000 0.0000000 33.5500000 0.3082520 -0.0862390 0.0000000 0.0000000 0.0000000 13.9300000 0.3948530 -0.1558650 0.0000000 0.0000000 0.0000000 5.9150000 0.2110310 -0.1109140 0.0000000 0.0000000 0.0000000 1.8430000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.7124000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2637000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 80.3900000 0.0063470 0.0000000 0.0000000 0.0000000 18.6300000 0.0442040 0.0000000 0.0000000 0.0000000 5.6940000 0.1685140 0.0000000 0.0000000 0.0000000 1.9530000 0.0000000 1.0000000 0.0000000 0.0000000 0.6702000 0.0000000 0.0000000 1.0000000 0.0000000 0.2166000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 5.0140000 1.0000000 0.0000000 0.0000000 1.7250000 0.0000000 1.0000000 0.0000000 0.5860000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 3.5620000 1.0000000 0.0000000 1.1480000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 2.3760000 1.0000000 $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 10 $ S-TYPE FUNCTIONS 12 5 0 99920.0000000 0.0000860 -0.0000200 0.0000000 0.0000000 0.0000000 14960.0000000 0.0006690 -0.0001580 0.0000000 0.0000000 0.0000000 3399.0000000 0.0035180 -0.0008240 0.0000000 0.0000000 0.0000000 958.9000000 0.0146670 -0.0035000 0.0000000 0.0000000 0.0000000 311.2000000 0.0509620 -0.0122330 0.0000000 0.0000000 0.0000000 111.7000000 0.1437440 -0.0370170 0.0000000 0.0000000 0.0000000 43.3200000 0.3045620 -0.0861130 0.0000000 0.0000000 0.0000000 17.8000000 0.4001050 -0.1583810 0.0000000 0.0000000 0.0000000 7.5030000 0.2186440 -0.1142880 0.0000000 0.0000000 0.0000000 2.3370000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.9001000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.3301000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 99.6800000 0.0065660 0.0000000 0.0000000 0.0000000 23.1500000 0.0459790 0.0000000 0.0000000 0.0000000 7.1080000 0.1734190 0.0000000 0.0000000 0.0000000 2.4410000 0.0000000 1.0000000 0.0000000 0.0000000 0.8339000 0.0000000 0.0000000 1.0000000 0.0000000 0.2662000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 6.4710000 1.0000000 0.0000000 0.0000000 2.2130000 0.0000000 1.0000000 0.0000000 0.7470000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 4.6570000 1.0000000 0.0000000 1.5240000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 2.9830000 1.0000000 $ SODIUM (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SODIUM (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 11 $ S-TYPE FUNCTIONS 19 6 0 1224000.0000000 0.478894D-05 -0.116958D-05 0.175871D-06 0.0000000 0.0000000 0.0000000 183200.0000000 0.372395D-04 -0.909110D-05 0.136594D-05 0.0000000 0.0000000 0.0000000 41700.0000000 0.195831D-03 -0.478499D-04 0.719795D-05 0.0000000 0.0000000 0.0000000 11810.0000000 0.826698D-03 -0.201962D-03 0.303349D-04 0.0000000 0.0000000 0.0000000 3853.0000000 0.300251D-02 -0.735837D-03 0.110752D-03 0.0000000 0.0000000 0.0000000 1391.0000000 0.970310D-02 -0.238746D-02 0.358596D-03 0.0000000 0.0000000 0.0000000 542.5000000 0.282337D-01 -0.704969D-02 0.106272D-02 0.0000000 0.0000000 0.0000000 224.9000000 0.732058D-01 -0.187856D-01 0.282687D-02 0.0000000 0.0000000 0.0000000 97.9300000 0.162897D+00 -0.446153D-01 0.676742D-02 0.0000000 0.0000000 0.0000000 44.3100000 0.288708D+00 -0.897741D-01 0.136480D-01 0.0000000 0.0000000 0.0000000 20.6500000 0.346829D+00 -0.142940D+00 0.222814D-01 0.0000000 0.0000000 0.0000000 9.7290000 0.206865D+00 -0.124315D+00 0.196011D-01 0.0000000 0.0000000 0.0000000 4.2280000 0.328009D-01 0.999648D-01 -0.167708D-01 0.0000000 0.0000000 0.0000000 1.9690000 -0.647736D-03 0.417080D+00 -0.773734D-01 0.0000000 0.0000000 0.0000000 0.8890000 0.145878D-02 0.475123D+00 -0.113501D+00 0.0000000 0.0000000 0.0000000 0.3964000 -0.178346D-03 0.163268D+00 -0.139130D+00 0.0000000 0.0000000 0.0000000 0.0699300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0328900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0161200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 413.4000000 0.908196D-03 -0.901741D-04 0.0000000 0.0000000 0.0000000 97.9800000 0.741773D-02 -0.739342D-03 0.0000000 0.0000000 0.0000000 31.3700000 0.357464D-01 -0.357309D-02 0.0000000 0.0000000 0.0000000 11.6200000 0.118520D+00 -0.120142D-01 0.0000000 0.0000000 0.0000000 4.6710000 0.261403D+00 -0.267178D-01 0.0000000 0.0000000 0.0000000 1.9180000 0.378395D+00 -0.392753D-01 0.0000000 0.0000000 0.0000000 0.7775000 0.334632D+00 -0.376083D-01 0.0000000 0.0000000 0.0000000 0.3013000 0.126844D+00 -0.433228D-01 0.0000000 0.0000000 0.0000000 0.2275000 -0.147117D-01 0.518003D-01 0.0000000 0.0000000 0.0000000 0.0752700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0312600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0134200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1538000 1.0000000 0.0000000 0.0000000 0.0865000 0.0000000 1.0000000 0.0000000 0.0487000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.1912000 1.0000000 0.0000000 0.1036000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.1722000 1.0000000 $ MAGNESIUM (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ MAGNESIUM (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 12 $ S-TYPE FUNCTIONS 16 6 0 327600.0000000 0.309608D-04 -0.783173D-05 0.150908D-05 0.0000000 0.0000000 0.0000000 49050.0000000 0.240954D-03 -0.607935D-04 0.117134D-04 0.0000000 0.0000000 0.0000000 11150.0000000 0.126660D-02 -0.321197D-03 0.618980D-04 0.0000000 0.0000000 0.0000000 3152.0000000 0.533359D-02 -0.134955D-02 0.260088D-03 0.0000000 0.0000000 0.0000000 1025.0000000 0.190770D-01 -0.490570D-02 0.946218D-03 0.0000000 0.0000000 0.0000000 368.8000000 0.588058D-01 -0.153561D-01 0.296595D-02 0.0000000 0.0000000 0.0000000 143.2000000 0.151454D+00 -0.423409D-01 0.821245D-02 0.0000000 0.0000000 0.0000000 58.9600000 0.300716D+00 -0.940603D-01 0.183977D-01 0.0000000 0.0000000 0.0000000 25.4000000 0.381149D+00 -0.163425D+00 0.326657D-01 0.0000000 0.0000000 0.0000000 11.1500000 0.213584D+00 -0.124754D+00 0.257315D-01 0.0000000 0.0000000 0.0000000 4.0040000 0.231210D-01 0.235623D+00 -0.535351D-01 0.0000000 0.0000000 0.0000000 1.7010000 -0.230757D-02 0.577563D+00 -0.156895D+00 0.0000000 0.0000000 0.0000000 0.7060000 0.128900D-02 0.335232D+00 -0.206659D+00 0.0000000 0.0000000 0.0000000 0.1410000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0680800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0306300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 539.6000000 0.833969D-03 -0.132076D-03 0.0000000 0.0000000 0.0000000 127.9000000 0.689215D-02 -0.109538D-02 0.0000000 0.0000000 0.0000000 41.0200000 0.337874D-01 -0.539495D-02 0.0000000 0.0000000 0.0000000 15.2500000 0.114401D+00 -0.185572D-01 0.0000000 0.0000000 0.0000000 6.1660000 0.259514D+00 -0.427375D-01 0.0000000 0.0000000 0.0000000 2.5610000 0.385095D+00 -0.647684D-01 0.0000000 0.0000000 0.0000000 1.0600000 0.335373D+00 -0.627818D-01 0.0000000 0.0000000 0.0000000 0.4176000 0.110641D+00 -0.244912D-01 0.0000000 0.0000000 0.0000000 0.2690000 -0.121315D-01 0.104761D+00 0.0000000 0.0000000 0.0000000 0.1223000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0547600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0238800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1060000 1.0000000 0.0000000 0.0000000 0.1944000 0.0000000 1.0000000 0.0000000 0.3570000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.1810000 1.0000000 0.0000000 0.3590000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.3070000 1.0000000 $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 13 $ S-TYPE FUNCTIONS 16 6 0 419600.0000000 0.278219D-04 -0.723754D-05 0.167150D-05 0.0000000 0.0000000 0.0000000 62830.0000000 0.216330D-03 -0.561733D-04 0.129641D-04 0.0000000 0.0000000 0.0000000 14290.0000000 0.113754D-02 -0.296528D-03 0.685101D-04 0.0000000 0.0000000 0.0000000 4038.0000000 0.479635D-02 -0.124913D-02 0.288274D-03 0.0000000 0.0000000 0.0000000 1312.0000000 0.172389D-01 -0.455101D-02 0.105276D-02 0.0000000 0.0000000 0.0000000 470.5000000 0.538066D-01 -0.144393D-01 0.333878D-02 0.0000000 0.0000000 0.0000000 181.8000000 0.141326D+00 -0.403464D-01 0.939217D-02 0.0000000 0.0000000 0.0000000 74.4600000 0.289268D+00 -0.922618D-01 0.216047D-01 0.0000000 0.0000000 0.0000000 31.9000000 0.384825D+00 -0.164510D+00 0.395873D-01 0.0000000 0.0000000 0.0000000 13.9600000 0.232852D+00 -0.141296D+00 0.349180D-01 0.0000000 0.0000000 0.0000000 5.1800000 0.293330D-01 0.195365D+00 -0.528415D-01 0.0000000 0.0000000 0.0000000 2.2650000 -0.300574D-02 0.572475D+00 -0.191878D+00 0.0000000 0.0000000 0.0000000 0.9664000 0.166673D-02 0.374041D+00 -0.254115D+00 0.0000000 0.0000000 0.0000000 0.2447000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1184000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0502100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 891.3000000 0.491755D-03 -0.888695D-04 0.0000000 0.0000000 0.0000000 211.3000000 0.415843D-02 -0.745823D-03 0.0000000 0.0000000 0.0000000 68.2800000 0.212538D-01 -0.387025D-02 0.0000000 0.0000000 0.0000000 25.7000000 0.764058D-01 -0.139350D-01 0.0000000 0.0000000 0.0000000 10.6300000 0.194277D+00 -0.366860D-01 0.0000000 0.0000000 0.0000000 4.6020000 0.334428D+00 -0.627797D-01 0.0000000 0.0000000 0.0000000 2.0150000 0.375026D+00 -0.789602D-01 0.0000000 0.0000000 0.0000000 0.8706000 0.204041D+00 -0.288589D-01 0.0000000 0.0000000 0.0000000 0.2972000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1100000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0398900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.0804000 1.0000000 0.0000000 0.0000000 0.1990000 0.0000000 1.0000000 0.0000000 0.4940000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.1540000 1.0000000 0.0000000 0.4010000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.3570000 1.0000000 $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 14 $ S-TYPE FUNCTIONS 16 6 0 513000.0000000 0.260920D-04 -0.694880D-05 0.178068D-05 0.0000000 0.0000000 0.0000000 76820.0000000 0.202905D-03 -0.539641D-04 0.138148D-04 0.0000000 0.0000000 0.0000000 17470.0000000 0.106715D-02 -0.284716D-03 0.730005D-04 0.0000000 0.0000000 0.0000000 4935.0000000 0.450597D-02 -0.120203D-02 0.307666D-03 0.0000000 0.0000000 0.0000000 1602.0000000 0.162359D-01 -0.438397D-02 0.112563D-02 0.0000000 0.0000000 0.0000000 574.1000000 0.508913D-01 -0.139776D-01 0.358435D-02 0.0000000 0.0000000 0.0000000 221.5000000 0.135155D+00 -0.393516D-01 0.101728D-01 0.0000000 0.0000000 0.0000000 90.5400000 0.281292D+00 -0.914283D-01 0.237520D-01 0.0000000 0.0000000 0.0000000 38.7400000 0.385336D+00 -0.165609D+00 0.443483D-01 0.0000000 0.0000000 0.0000000 16.9500000 0.245651D+00 -0.152505D+00 0.419041D-01 0.0000000 0.0000000 0.0000000 6.4520000 0.343145D-01 0.168524D+00 -0.502504D-01 0.0000000 0.0000000 0.0000000 2.8740000 -0.334884D-02 0.569284D+00 -0.216578D+00 0.0000000 0.0000000 0.0000000 1.2500000 0.187625D-02 0.398056D+00 -0.286448D+00 0.0000000 0.0000000 0.0000000 0.3599000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1699000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0706600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 1122.0000000 0.448143D-03 -0.964883D-04 0.0000000 0.0000000 0.0000000 266.0000000 0.381639D-02 -0.811971D-03 0.0000000 0.0000000 0.0000000 85.9200000 0.198105D-01 -0.430087D-02 0.0000000 0.0000000 0.0000000 32.3300000 0.727017D-01 -0.157502D-01 0.0000000 0.0000000 0.0000000 13.3700000 0.189839D+00 -0.429541D-01 0.0000000 0.0000000 0.0000000 5.8000000 0.335672D+00 -0.752574D-01 0.0000000 0.0000000 0.0000000 2.5590000 0.379365D+00 -0.971446D-01 0.0000000 0.0000000 0.0000000 1.1240000 0.201193D+00 -0.227507D-01 0.0000000 0.0000000 0.0000000 0.3988000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1533000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0572800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1200000 1.0000000 0.0000000 0.0000000 0.3020000 0.0000000 1.0000000 0.0000000 0.7600000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2120000 1.0000000 0.0000000 0.5410000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.4610000 1.0000000 $ PHOSPHOROUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ PHOSPHOROUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 15 $ S-TYPE FUNCTIONS 16 6 0 615200.0000000 0.247450D-04 -0.672205D-05 0.184740D-05 0.0000000 0.0000000 0.0000000 92120.0000000 0.192465D-03 -0.522311D-04 0.143380D-04 0.0000000 0.0000000 0.0000000 20950.0000000 0.101202D-02 -0.275361D-03 0.757228D-04 0.0000000 0.0000000 0.0000000 5920.0000000 0.427261D-02 -0.116307D-02 0.319205D-03 0.0000000 0.0000000 0.0000000 1922.0000000 0.154161D-01 -0.424281D-02 0.116851D-02 0.0000000 0.0000000 0.0000000 688.0000000 0.485976D-01 -0.136114D-01 0.374267D-02 0.0000000 0.0000000 0.0000000 265.0000000 0.130060D+00 -0.385114D-01 0.106817D-01 0.0000000 0.0000000 0.0000000 108.2000000 0.274514D+00 -0.906643D-01 0.252657D-01 0.0000000 0.0000000 0.0000000 46.2200000 0.385402D+00 -0.166584D+00 0.479283D-01 0.0000000 0.0000000 0.0000000 20.2300000 0.255934D+00 -0.161447D+00 0.477096D-01 0.0000000 0.0000000 0.0000000 7.8590000 0.391237D-01 0.146781D+00 -0.466525D-01 0.0000000 0.0000000 0.0000000 3.5470000 -0.368010D-02 0.566682D+00 -0.234968D+00 0.0000000 0.0000000 0.0000000 1.5640000 0.208211D-02 0.416433D+00 -0.311337D+00 0.0000000 0.0000000 0.0000000 0.4888000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2266000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0933100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 1367.0000000 0.421015D-03 -0.100827D-03 0.0000000 0.0000000 0.0000000 324.0000000 0.360985D-02 -0.854499D-03 0.0000000 0.0000000 0.0000000 104.6000000 0.189217D-01 -0.457116D-02 0.0000000 0.0000000 0.0000000 39.3700000 0.705560D-01 -0.170327D-01 0.0000000 0.0000000 0.0000000 16.2600000 0.188157D+00 -0.475204D-01 0.0000000 0.0000000 0.0000000 7.0560000 0.338709D+00 -0.852786D-01 0.0000000 0.0000000 0.0000000 3.1300000 0.381943D+00 -0.109676D+00 0.0000000 0.0000000 0.0000000 1.3940000 0.195261D+00 -0.161181D-01 0.0000000 0.0000000 0.0000000 0.5179000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2032000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0769800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1650000 1.0000000 0.0000000 0.0000000 0.4130000 0.0000000 1.0000000 0.0000000 1.0360000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2800000 1.0000000 0.0000000 0.7030000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.5970000 1.0000000 $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 16 $ S-TYPE FUNCTIONS 16 6 0 727800.0000000 0.236025D-04 -0.652179D-05 0.189406D-05 0.0000000 0.0000000 0.0000000 109000.0000000 0.183482D-03 -0.506631D-04 0.146948D-04 0.0000000 0.0000000 0.0000000 24800.0000000 0.964278D-03 -0.266833D-03 0.775460D-04 0.0000000 0.0000000 0.0000000 7014.0000000 0.406537D-02 -0.112601D-02 0.326509D-03 0.0000000 0.0000000 0.0000000 2278.0000000 0.146973D-01 -0.411186D-02 0.119686D-02 0.0000000 0.0000000 0.0000000 814.7000000 0.465081D-01 -0.132454D-01 0.384799D-02 0.0000000 0.0000000 0.0000000 313.4000000 0.125508D+00 -0.377004D-01 0.110539D-01 0.0000000 0.0000000 0.0000000 127.7000000 0.268433D+00 -0.898554D-01 0.264645D-01 0.0000000 0.0000000 0.0000000 54.4800000 0.384809D+00 -0.167098D+00 0.508771D-01 0.0000000 0.0000000 0.0000000 23.8500000 0.265372D+00 -0.169354D+00 0.530030D-01 0.0000000 0.0000000 0.0000000 9.4280000 0.437326D-01 0.127824D+00 -0.425518D-01 0.0000000 0.0000000 0.0000000 4.2900000 -0.378807D-02 0.564862D+00 -0.250853D+00 0.0000000 0.0000000 0.0000000 1.9090000 0.218083D-02 0.431767D+00 -0.333152D+00 0.0000000 0.0000000 0.0000000 0.6270000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2873000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1172000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 1546.0000000 0.441183D-03 -0.113110D-03 0.0000000 0.0000000 0.0000000 366.4000000 0.377571D-02 -0.958581D-03 0.0000000 0.0000000 0.0000000 118.4000000 0.198360D-01 -0.513471D-02 0.0000000 0.0000000 0.0000000 44.5300000 0.742063D-01 -0.192641D-01 0.0000000 0.0000000 0.0000000 18.3800000 0.197327D+00 -0.535980D-01 0.0000000 0.0000000 0.0000000 7.9650000 0.351851D+00 -0.960333D-01 0.0000000 0.0000000 0.0000000 3.5410000 0.378687D+00 -0.118183D+00 0.0000000 0.0000000 0.0000000 1.5910000 0.170931D+00 0.923194D-02 0.0000000 0.0000000 0.0000000 0.6205000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2420000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0901400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.2030000 1.0000000 0.0000000 0.0000000 0.5040000 0.0000000 1.0000000 0.0000000 1.2500000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.3350000 1.0000000 0.0000000 0.8690000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.6830000 1.0000000 $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 17 $ S-TYPE FUNCTIONS 16 6 0 834900.0000000 0.231688D-04 -0.649649D-05 0.196645D-05 0.0000000 0.0000000 0.0000000 125000.0000000 0.180154D-03 -0.504895D-04 0.152620D-04 0.0000000 0.0000000 0.0000000 28430.0000000 0.947782D-03 -0.266113D-03 0.806086D-04 0.0000000 0.0000000 0.0000000 8033.0000000 0.400139D-02 -0.112499D-02 0.339960D-03 0.0000000 0.0000000 0.0000000 2608.0000000 0.144629D-01 -0.410497D-02 0.124551D-02 0.0000000 0.0000000 0.0000000 933.9000000 0.456586D-01 -0.131987D-01 0.399612D-02 0.0000000 0.0000000 0.0000000 360.0000000 0.123248D+00 -0.375342D-01 0.114751D-01 0.0000000 0.0000000 0.0000000 147.0000000 0.264369D+00 -0.897233D-01 0.275504D-01 0.0000000 0.0000000 0.0000000 62.8800000 0.382989D+00 -0.167671D+00 0.532917D-01 0.0000000 0.0000000 0.0000000 27.6000000 0.270934D+00 -0.174763D+00 0.571246D-01 0.0000000 0.0000000 0.0000000 11.0800000 0.471404D-01 0.114909D+00 -0.395201D-01 0.0000000 0.0000000 0.0000000 5.0750000 -0.371766D-02 0.563618D+00 -0.264343D+00 0.0000000 0.0000000 0.0000000 2.2780000 0.219158D-02 0.441606D+00 -0.349291D+00 0.0000000 0.0000000 0.0000000 0.7775000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3527000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1431000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 1703.0000000 0.474039D-03 -0.128266D-03 0.0000000 0.0000000 0.0000000 403.6000000 0.406412D-02 -0.109356D-02 0.0000000 0.0000000 0.0000000 130.3000000 0.213355D-01 -0.583429D-02 0.0000000 0.0000000 0.0000000 49.0500000 0.794611D-01 -0.219258D-01 0.0000000 0.0000000 0.0000000 20.2600000 0.208927D+00 -0.601385D-01 0.0000000 0.0000000 0.0000000 8.7870000 0.364945D+00 -0.106929D+00 0.0000000 0.0000000 0.0000000 3.9190000 0.371725D+00 -0.122454D+00 0.0000000 0.0000000 0.0000000 1.7650000 0.146292D+00 0.383619D-01 0.0000000 0.0000000 0.0000000 0.7207000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2839000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1060000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.2540000 1.0000000 0.0000000 0.0000000 0.6280000 0.0000000 1.0000000 0.0000000 1.5510000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4230000 1.0000000 0.0000000 1.0890000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.8270000 1.0000000 $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] a 18 $ S-TYPE FUNCTIONS 16 6 0 950600.0000000 0.227545D-04 -0.646201D-05 0.202056D-05 0.0000000 0.0000000 0.0000000 142300.0000000 0.176945D-03 -0.502346D-04 0.156851D-04 0.0000000 0.0000000 0.0000000 32360.0000000 0.931282D-03 -0.264804D-03 0.828617D-04 0.0000000 0.0000000 0.0000000 9145.0000000 0.392860D-02 -0.111895D-02 0.349264D-03 0.0000000 0.0000000 0.0000000 2970.0000000 0.142064D-01 -0.408276D-02 0.127976D-02 0.0000000 0.0000000 0.0000000 1064.0000000 0.448114D-01 -0.131216D-01 0.410365D-02 0.0000000 0.0000000 0.0000000 410.8000000 0.121001D+00 -0.372855D-01 0.117789D-01 0.0000000 0.0000000 0.0000000 168.0000000 0.260579D+00 -0.894709D-01 0.283868D-01 0.0000000 0.0000000 0.0000000 71.9900000 0.381364D+00 -0.168054D+00 0.552406D-01 0.0000000 0.0000000 0.0000000 31.6700000 0.276058D+00 -0.179594D+00 0.607492D-01 0.0000000 0.0000000 0.0000000 12.8900000 0.505179D-01 0.102953D+00 -0.362012D-01 0.0000000 0.0000000 0.0000000 5.9290000 -0.359866D-02 0.562630D+00 -0.275398D+00 0.0000000 0.0000000 0.0000000 2.6780000 0.218798D-02 0.450355D+00 -0.362845D+00 0.0000000 0.0000000 0.0000000 0.9416000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4239000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1714000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 1890.0000000 0.495752D-03 -0.138863D-03 0.0000000 0.0000000 0.0000000 447.8000000 0.425172D-02 -0.118870D-02 0.0000000 0.0000000 0.0000000 144.6000000 0.223277D-01 -0.632553D-02 0.0000000 0.0000000 0.0000000 54.4600000 0.830878D-01 -0.238813D-01 0.0000000 0.0000000 0.0000000 22.5100000 0.217110D+00 -0.649238D-01 0.0000000 0.0000000 0.0000000 9.7740000 0.374507D+00 -0.115444D+00 0.0000000 0.0000000 0.0000000 4.3680000 0.366445D+00 -0.123651D+00 0.0000000 0.0000000 0.0000000 1.9590000 0.129245D+00 0.649055D-01 0.0000000 0.0000000 0.0000000 0.8260000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3297000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1242000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.3110000 1.0000000 0.0000000 0.0000000 0.7630000 0.0000000 1.0000000 0.0000000 1.8730000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.5430000 1.0000000 0.0000000 1.3250000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.0070000 1.0000000 $ CALCIUM (22s,16p,7d,2f,1g) -> [7s,6p,4d,2f,1g] $ CALCIUM (22s,16p,7d,2f,1g) -> [7s,6p,4d,2f,1g] a 20 $ S-TYPE FUNCTIONS 22 7 0 7503960.0000000 0.00000224 -0.00000065 0.00000022 -0.00000005 0.0000000 0.0000000 0.0000000 1123486.0000000 0.00001744 -0.00000507 0.00000175 -0.00000042 0.0000000 0.0000000 0.0000000 255663.5000000 0.00009177 -0.00002663 0.00000918 -0.00000219 0.0000000 0.0000000 0.0000000 72416.0600000 0.00038768 -0.00011266 0.00003888 -0.00000929 0.0000000 0.0000000 0.0000000 23626.0400000 0.00141185 -0.00041030 0.00014138 -0.00003374 0.0000000 0.0000000 0.0000000 8529.9860000 0.00459359 -0.00134111 0.00046324 -0.00011070 0.0000000 0.0000000 0.0000000 3327.3410000 0.01359733 -0.00399404 0.00137731 -0.00032862 0.0000000 0.0000000 0.0000000 1380.3540000 0.03667360 -0.01098903 0.00380786 -0.00091050 0.0000000 0.0000000 0.0000000 602.2149000 0.08872076 -0.02756447 0.00955641 -0.00228090 0.0000000 0.0000000 0.0000000 273.8874000 0.18414893 -0.06216246 0.02183132 -0.00523095 0.0000000 0.0000000 0.0000000 128.9451000 0.30074216 -0.11860476 0.04214951 -0.01008361 0.0000000 0.0000000 0.0000000 62.4229900 0.32434815 -0.17410494 0.06462845 -0.01561294 0.0000000 0.0000000 0.0000000 30.5743700 0.17195747 -0.11847714 0.04535983 -0.01088338 0.0000000 0.0000000 0.0000000 13.8552200 0.02480933 0.19457468 -0.08249853 0.01995768 0.0000000 0.0000000 0.0000000 6.8362040 -0.00103408 0.54661131 -0.32315107 0.08348860 0.0000000 0.0000000 0.0000000 3.3781530 0.00101290 0.38126324 -0.36063496 0.09594951 0.0000000 0.0000000 0.0000000 1.4919070 -0.00046678 0.05187853 0.20438954 -0.06395772 0.0000000 0.0000000 0.0000000 0.7211400 0.00018662 -0.00204996 0.69610089 -0.24522487 0.0000000 0.0000000 0.0000000 0.3341520 -0.00008808 0.00168809 0.36177498 -0.28584670 0.0000000 0.0000000 0.0000000 0.0823820 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0416550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0199730 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 9363.0100000 0.00004617 -0.00001505 0.00000313 0.0000000 0.0000000 0.0000000 2216.2550000 0.00041049 -0.00013361 0.00002795 0.0000000 0.0000000 0.0000000 719.7596000 0.00235567 -0.00077014 0.00016003 0.0000000 0.0000000 0.0000000 275.1728000 0.01025491 -0.00336453 0.00070417 0.0000000 0.0000000 0.0000000 116.3924000 0.03566035 -0.01186624 0.00246922 0.0000000 0.0000000 0.0000000 52.7777000 0.09964056 -0.03389423 0.00711899 0.0000000 0.0000000 0.0000000 25.1318800 0.21320626 -0.07514329 0.01569017 0.0000000 0.0000000 0.0000000 12.3141600 0.33153524 -0.12144348 0.02578564 0.0000000 0.0000000 0.0000000 6.1667970 0.32934263 -0.12922084 0.02693656 0.0000000 0.0000000 0.0000000 3.1142790 0.15466414 0.01587703 -0.00485586 0.0000000 0.0000000 0.0000000 1.5190130 0.02215526 0.30853676 -0.07654212 0.0000000 0.0000000 0.0000000 0.7254350 0.00055191 0.47281521 -0.11554459 0.0000000 0.0000000 0.0000000 0.3409260 0.00015177 0.29410281 -0.12127062 0.0000000 0.0000000 0.0000000 0.1440000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0580000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0231600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 4 0 26.2708300 0.00734600 0.0000000 0.0000000 0.0000000 7.3078200 0.04090100 0.0000000 0.0000000 0.0000000 2.4549800 0.13006500 0.0000000 0.0000000 0.0000000 0.8871400 0.24415100 0.0000000 0.0000000 0.0000000 0.3092500 0.0000000 1.0000000 0.0000000 0.0000000 0.1031600 0.0000000 0.0000000 1.0000000 0.0000000 0.0337400 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4883000 1.0000000 0.0000000 0.1165000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.1466000 1.0000000 $ SCANDIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ SCANDIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 21 $ S-TYPE FUNCTIONS 22 8 0 8417909.0000000 1.981292E-06 -1.147926E-06 2.221960E-07 -5.350285E-08 -9.140993E-08 -1.445075E-07 -1.607992E-07 0.0000000 1260312.0000000 1.540697E-05 -8.929259E-06 1.729799E-06 -4.164419E-07 -7.270775E-07 -1.167681E-06 -1.216461E-06 0.0000000 286798.4000000 8.106065E-05 -4.696382E-05 9.088001E-06 -2.188499E-06 -3.702449E-06 -5.810201E-06 -6.659894E-06 0.0000000 81234.6900000 0.0003423943 -0.0001985315 3.848622E-05 -9.264628E-06 -1.633468E-05 -2.64162E-05 -2.670499E-05 0.0000000 26503.1100000 0.00124699 -0.0007230932 0.0001399997 -3.371711E-05 -5.64236E-05 -8.781407E-05 -0.0001039947 0.0000000 9568.7010000 0.004056425 -0.002358822 0.0004585975 -0.0001103886 -0.000196819 -0.0003207912 -0.0003133995 0.0000000 3732.4970000 0.01200596 -0.007008148 0.001364588 -0.0003287051 -0.0005428811 -0.000836375 -0.001029884 0.0000000 1548.4220000 0.03235944 -0.01912407 0.003773739 -0.000908425 -0.001642692 -0.00270364 -0.002530633 0.0000000 675.5420000 0.07819972 -0.04728922 0.009493887 -0.002288204 -0.003709752 -0.00563396 -0.007335917 0.0000000 307.2522000 0.1617396 -0.1032480 0.02174611 -0.005238462 -0.009699229 -0.01622651 -0.01414587 0.0000000 144.6672000 0.2618480 -0.1861960 0.04228528 -0.01021547 -0.0158935 -0.02336426 -0.03451496 0.0000000 70.0438700 0.2748284 -0.2480547 0.0654061 -0.01581707 -0.03149937 -0.05523292 -0.03859251 0.0000000 34.3225000 0.1419647 -0.1614781 0.04759732 -0.01162945 -0.0115392 -0.008807771 -0.05560506 0.0000000 15.6122400 0.07046176 0.1779183 -0.0816033 0.02013432 0.01426789 -0.0002060869 0.1025062 0.0000000 7.7437220 0.1288392 0.5324076 -0.3283980 0.08405086 0.1977719 0.3882857 0.2265527 0.0000000 3.8442600 0.09269352 0.3752830 -0.3654561 0.0984825 0.09493216 0.0974343 0.6017289 0.0000000 1.7197660 0.01229949 0.05198123 0.2102218 -0.06838523 0.0267895 0.006858569 -1.4029740 0.0000000 0.8325230 -0.0004588239 -0.004029053 0.6856793 -0.2353627 -0.9351082 -2.3215700 -0.8478364 0.0000000 0.3855640 0.0001722703 0.0003794092 0.3684308 -0.2776984 0.1820725 2.6665800 3.0947890 0.0000000 0.0967000 -5.410745E-05 -0.0004006692 0.02050798 0.2987423 2.0774230 0.1898281 -5.7927330 0.0000000 0.0477780 4.892875E-05 0.0003219248 -0.006410776 0.6193723 -1.1139440 -2.6840650 6.9441580 0.0000000 0.0223630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 22640.9700000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000020 0.0000000 5357.5450000 0.0001070 -0.0000350 0.0000090 0.0000100 0.0000200 -0.0000290 0.0000000 1740.3730000 0.0006250 -0.0002050 0.0000500 0.0000600 0.0001280 -0.0001300 0.0000000 666.6163000 0.0028300 -0.0009320 0.0002270 0.0002740 0.0005340 -0.0007520 0.0000000 283.6384000 0.0105300 -0.0034840 0.0008530 0.0010250 0.0021640 -0.0022120 0.0000000 129.7976000 0.0328810 -0.0110190 0.0026860 0.0032500 0.0063070 -0.0088930 0.0000000 62.6795600 0.0858840 -0.0294150 0.0072250 0.0086740 0.0183770 -0.0182620 0.0000000 31.5044100 0.1800300 -0.0637130 0.0155900 0.0188660 0.0360160 -0.0530410 0.0000000 16.2352500 0.2892240 -0.1060850 0.0263030 0.0314660 0.0694300 -0.0599390 0.0000000 8.5183240 0.3279100 -0.1286380 0.0317770 0.0386630 0.0719490 -0.1556420 0.0000000 4.5190050 0.2101980 -0.0530120 0.0124830 0.0149230 0.0577890 0.0095720 0.0000000 2.3665910 0.0546800 0.1740260 -0.0526270 -0.0596700 -0.1752840 0.0918980 0.0000000 1.2152350 0.0018530 0.3925500 -0.1140250 -0.1347060 -0.3373290 1.2567100 0.0000000 0.6143480 -0.0014170 0.3965140 -0.1463710 -0.1728090 -0.5644270 -1.0111150 0.0000000 0.3007450 -0.0009530 0.1765440 -0.0138630 -0.0806980 1.1633800 -1.3688360 0.0000000 0.1260040 -0.0000510 0.0191110 0.3524440 0.5542640 0.5658350 2.3777820 0.0000000 0.0548400 -0.0000210 0.0000750 0.5504540 0.5500070 -0.9715060 -1.1539840 0.0000000 0.0235570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 145.4680000 0.0004940 -0.0005050 -0.0006670 0.0008360 0.0000000 43.4188000 0.0041980 -0.0042930 -0.0055930 0.0084950 0.0000000 16.5768000 0.0189670 -0.0194750 -0.0259900 0.0334810 0.0000000 6.9711100 0.0584080 -0.0606310 -0.0791400 0.1270110 0.0000000 3.1334700 0.1376050 -0.1436610 -0.1936220 0.2482810 0.0000000 1.4576800 0.2314700 -0.2292940 -0.2899810 0.4455630 0.0000000 0.6745380 0.2965300 -0.2619730 -0.1702510 -0.5406450 0.0000000 0.3051620 0.3052000 -0.0530060 0.6126870 -0.8783940 0.0000000 0.1341130 0.2380750 0.4119990 0.4817940 1.4431180 0.0000000 0.0572700 0.1073860 0.4831900 -0.6794480 -0.4690810 0.0000000 0.0233540 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 1.4167000 1.0000000 0.0000000 0.0000000 0.3992000 0.0000000 1.0000000 0.0000000 0.1125000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.9963000 1.0000000 0.0000000 0.2573000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.5016000 1.0000000 $ TITANIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ TITANIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 22 $ S-TYPE FUNCTIONS 22 8 0 9317034.0000000 1.967884E-06 -1.130007E-06 2.252735E-07 -5.318433E-08 -9.711872E-08 -1.533644E-07 -1.764526E-07 0.0000000 1394971.0000000 1.530198E-05 -8.789416E-06 1.753631E-06 -4.139855E-07 -7.73397E-07 -1.234295E-06 -1.314401E-06 0.0000000 317453.1000000 8.050403E-05 -4.622623E-05 9.213052E-06 -2.175153E-06 -3.931052E-06 -6.177188E-06 -7.355464E-06 0.0000000 89921.0000000 0.0003400302 -0.0001954047 3.901242E-05 -9.209567E-06 -1.738323E-05 -2.787253E-05 -2.863762E-05 0.0000000 29338.1600000 0.001238349 -0.0007117 0.0001419184 -3.350761E-05 -5.986536E-05 -9.355199E-05 -0.0001156551 0.0000000 10592.6600000 0.004028475 -0.002321755 0.0004648635 -0.0001097393 -0.0002095853 -0.0003378352 -0.0003330732 0.0000000 4132.0560000 0.01192508 -0.006899511 0.001383544 -0.0003267006 -0.0005756482 -0.0008935475 -0.001155156 0.0000000 1714.2350000 0.03215601 -0.01883765 0.003827354 -0.0009036567 -0.001751595 -0.002842353 -0.002659832 0.0000000 747.9151000 0.0777862 -0.04663976 0.009639191 -0.002277257 -0.00393512 -0.006052332 -0.008332036 0.0000000 340.1991000 0.1612030 -0.1020764 0.02211719 -0.005226756 -0.0103849 -0.0170469 -0.01462611 0.0000000 160.2060000 0.2618826 -0.1848693 0.04314954 -0.01021707 -0.0169110 -0.02549806 -0.0403089 0.0000000 77.5885100 0.2766541 -0.2479601 0.06703481 -0.01591468 -0.03410989 -0.05791149 -0.03745842 0.0000000 38.0448900 0.1442968 -0.1634863 0.04946424 -0.01182814 -0.01220437 -0.01271791 -0.07375959 0.0000000 17.3536200 0.06993131 0.1779147 -0.08333456 0.02011999 0.01397535 0.006260762 0.1443268 0.0000000 8.6420620 0.1259449 0.5351738 -0.3384435 0.08526584 0.2176212 0.4080306 0.2119031 0.0000000 4.3044040 0.0902583 0.3752822 -0.3674069 0.09693489 0.09532708 0.1284258 0.7474187 0.0000000 1.9377180 0.01200401 0.05217038 0.2247056 -0.07082672 0.01782524 -0.1231286 -2.0310800 0.0000000 0.9365940 -0.0003976168 -0.003863192 0.6878815 -0.2359740 -1.0163420 -2.2673310 0.1922693 0.0000000 0.4326240 0.0001425444 0.0002845374 0.3594435 -0.2629613 0.3107026 2.8075070 2.2877680 0.0000000 0.1073520 -4.196664E-05 -0.0003500414 0.01933695 0.3011214 1.9917860 -0.3028009 -5.1681350 0.0000000 0.0520340 4.824213E-05 0.0003192906 -0.005997819 0.6125074 -1.1429550 -2.0712270 6.4603230 0.0000000 0.0240380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 25537.3300000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030 0.0000000 6042.2430000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000200 -0.0000280 0.0000000 1962.6530000 0.0006070 -0.0002030 0.0000490 0.0000610 0.0001260 -0.0001340 0.0000000 751.7338000 0.0027510 -0.0009250 0.0002210 0.0002750 0.0005260 -0.0007360 0.0000000 319.8833000 0.0102660 -0.0034700 0.0008360 0.0010340 0.0021510 -0.0022930 0.0000000 146.4300000 0.0321800 -0.0110200 0.0026410 0.0032830 0.0062570 -0.0087520 0.0000000 70.7486100 0.0844860 -0.0295770 0.0071510 0.0088290 0.0184550 -0.0192260 0.0000000 35.5908800 0.1783320 -0.0645740 0.0155300 0.0193080 0.0362470 -0.0525890 0.0000000 18.3689300 0.2885740 -0.1084580 0.0264790 0.0326120 0.0709200 -0.0658940 0.0000000 9.6586550 0.3287580 -0.1319100 0.0319800 0.0399770 0.0718270 -0.1481120 0.0000000 5.1367300 0.2115410 -0.0530890 0.0125610 0.0152990 0.0592010 -0.0241240 0.0000000 2.6988720 0.0555190 0.1781250 -0.0529940 -0.0626200 -0.1842720 0.1769790 0.0000000 1.3897030 0.0020200 0.3957010 -0.1130390 -0.1382880 -0.3296530 1.1584280 0.0000000 0.7031630 -0.0014290 0.3927280 -0.1436980 -0.1763480 -0.5457640 -0.9634580 0.0000000 0.3441230 -0.0009410 0.1744770 -0.0103360 -0.0554040 1.1454310 -1.3245080 0.0000000 0.1413610 -0.0000530 0.0189460 0.3547360 0.5592910 0.5526250 2.2913730 0.0000000 0.0608630 -0.0000170 -0.0003280 0.5481010 0.5331150 -0.9642600 -1.1129320 0.0000000 0.0259070 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 196.9490000 0.0003820 -0.0003880 -0.0006220 -0.0006960 0.0000000 58.8372000 0.0033680 -0.0034280 -0.0054930 -0.0070890 0.0000000 22.5654000 0.0162420 -0.0165980 -0.0269680 -0.0310130 0.0000000 9.5756600 0.0523770 -0.0541720 -0.0895330 -0.1200550 0.0000000 4.3185900 0.1299280 -0.1366600 -0.2283740 -0.2789100 0.0000000 2.0232700 0.2312330 -0.2294490 -0.3312580 -0.3789610 0.0000000 0.9467780 0.3035610 -0.2549950 -0.1063490 0.5737430 0.0000000 0.4338760 0.3092680 -0.0476610 0.6310360 0.7279500 0.0000000 0.1922740 0.2316440 0.3948800 0.3966210 -1.2976560 0.0000000 0.0815020 0.1015400 0.4964530 -0.6180090 0.3203760 0.0000000 0.0322850 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.2626000 1.0000000 0.0000000 0.0000000 0.6418000 0.0000000 1.0000000 0.0000000 0.1821000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.5732000 1.0000000 0.0000000 0.4002000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.8721000 1.0000000 $ VANADIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ VANADIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 23 $ S-TYPE FUNCTIONS 22 8 0 10251780.0000000 1.966291E-06 -1.100923E-06 2.278854E-07 -5.275948E-08 -1.003479E-07 -1.592148E-07 -1.885199E-07 0.0000000 1534920.0000000 1.528967E-05 -8.56325E-06 1.773942E-06 -4.107129E-07 -7.997061E-07 -1.278305E-06 -1.39455E-06 0.0000000 349300.9000000 8.043932E-05 -4.503678E-05 9.319992E-06 -2.157711E-06 -4.060397E-06 -6.420097E-06 -7.881519E-06 0.0000000 98942.0500000 0.0003397617 -0.0001903808 3.946449E-05 -9.13722E-06 -1.79807E-05 -2.883633E-05 -3.027981E-05 0.0000000 32281.3600000 0.001237405 -0.0006934284 0.000143572 -3.323885E-05 -6.18137E-05 -9.73589E-05 -0.000124316 0.0000000 11655.2700000 0.00402574 -0.002262429 0.0004702911 -0.0001088925 -0.0002168915 -0.0003491402 -0.0003507231 0.0000000 4546.5480000 0.01191912 -0.006724991 0.001399998 -0.0003241407 -0.0005942417 -0.0009316194 -0.00124644 0.0000000 1886.1850000 0.03215431 -0.01837325 0.003874111 -0.0008972319 -0.001814506 -0.002934959 -0.00278742 0.0000000 822.9417000 0.07785452 -0.0455526 0.009765942 -0.002262105 -0.004064807 -0.006333703 -0.009045618 0.0000000 374.3439000 0.1616367 -0.09996969 0.02244179 -0.005203068 -0.01079223 -0.01760698 -0.01522967 0.0000000 176.3069000 0.2634194 -0.1819111 0.04390091 -0.01019123 -0.01752264 -0.02696848 -0.04437496 0.0000000 85.4066100 0.2799986 -0.2458744 0.06843462 -0.0159482 -0.03573873 -0.05982079 -0.03793507 0.0000000 41.9043500 0.1473474 -0.1638089 0.0509650 -0.01193588 -0.01263079 -0.01545613 -0.08564216 0.0000000 19.1552500 0.06826405 0.1795843 -0.0853594 0.02018344 0.01393494 0.01103001 0.1715635 0.0000000 9.5716170 0.1194436 0.5389547 -0.3474804 0.08610071 0.2305046 0.4234006 0.2192374 0.0000000 4.7800860 0.08507582 0.3749098 -0.3672368 0.09487917 0.0936574 0.1454088 0.8190393 0.0000000 2.1618600 0.01125814 0.05200269 0.2385408 -0.07309753 0.00782896 -0.2197140 -2.4396980 0.0000000 1.0427110 -0.0003353521 -0.003775873 0.6888178 -0.2349632 -1.0538540 -2.1943290 0.9048685 0.0000000 0.4802820 0.0001070571 0.0001686888 0.3509919 -0.2500297 0.3865591 2.8574410 1.7069230 0.0000000 0.1176380 -2.979622E-05 -0.0003063802 0.01826144 0.3026096 1.9257830 -0.5832475 -4.6758140 0.0000000 0.0561740 4.672816E-05 0.0003238096 -0.005541134 0.6061635 -1.1464290 -1.6928450 6.0487340 0.0000000 0.0256610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 28563.3200000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030 0.0000000 6757.1910000 0.0001010 -0.0000340 0.0000080 0.0000100 0.0000200 -0.0000290 0.0000000 2194.6520000 0.0005920 -0.0002020 0.0000490 0.0000600 0.0001290 -0.0001410 0.0000000 840.5257000 0.0026900 -0.0009200 0.0002210 0.0002750 0.0005360 -0.0007730 0.0000000 357.6666000 0.0100630 -0.0034590 0.0008380 0.0010330 0.0022030 -0.0024220 0.0000000 163.7534000 0.0316540 -0.0110250 0.0026560 0.0032960 0.0064280 -0.0092670 0.0000000 79.1446600 0.0834780 -0.0297320 0.0072330 0.0088960 0.0190710 -0.0205550 0.0000000 39.8385800 0.1772260 -0.0653490 0.0158080 0.0196130 0.0377120 -0.0564850 0.0000000 20.5853600 0.2883980 -0.1105270 0.0271720 0.0333180 0.0742670 -0.0714930 0.0000000 10.8430700 0.3294320 -0.1345370 0.0328010 0.0410090 0.0752600 -0.1577910 0.0000000 5.7779690 0.2121300 -0.0524370 0.0123380 0.0149590 0.0609980 -0.0215520 0.0000000 3.0431700 0.0558820 0.1822160 -0.0554180 -0.0642560 -0.2009760 0.2379500 0.0000000 1.5702390 0.0020970 0.3980180 -0.1156040 -0.1418170 -0.3453430 1.1318370 0.0000000 0.7949750 -0.0014710 0.3891530 -0.1390920 -0.1739660 -0.5018350 -1.0891800 0.0000000 0.3889800 -0.0009480 0.1727170 0.0006820 -0.0411320 1.1436310 -1.1257730 0.0000000 0.1573270 -0.0000550 0.0187460 0.3520090 0.5639950 0.5044870 2.1681890 0.0000000 0.0665660 -0.0000130 -0.0005940 0.5422050 0.5238960 -0.9441030 -1.1102630 0.0000000 0.0278610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 238.0090000 0.0003500 -0.0003700 -0.0005750 0.0007340 0.0000000 71.1896000 0.0031300 -0.0033170 -0.0051570 0.0072580 0.0000000 27.3946000 0.0154780 -0.0164740 -0.0259290 0.0339580 0.0000000 11.7173000 0.0508290 -0.0548390 -0.0880590 0.1298550 0.0000000 5.3248000 0.1275480 -0.1408390 -0.2311790 0.3316480 0.0000000 2.5169800 0.2304470 -0.2395530 -0.3383520 0.3569830 0.0000000 1.1907500 0.3040580 -0.2519100 -0.0850300 -0.6934390 0.0000000 0.5518090 0.3083660 -0.0261060 0.6267990 -0.5768500 0.0000000 0.2469260 0.2290220 0.3877700 0.3834730 1.2280290 0.0000000 0.1051000 0.1013600 0.4867240 -0.6102620 -0.3167410 0.0000000 0.0413930 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 3.0648000 1.0000000 0.0000000 0.0000000 0.8840000 0.0000000 1.0000000 0.0000000 0.2550000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.1538000 1.0000000 0.0000000 0.5645000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 1.3165000 1.0000000 $ CHROMIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ CHROMIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 24 $ S-TYPE FUNCTIONS 22 8 0 11016640.0000000 2.002522E-06 -1.118844E-06 2.358227E-07 -5.343793E-08 -1.038573E-07 -1.671645E-07 -2.018526E-07 0.0000000 1649423.0000000 1.557145E-05 -8.70279E-06 1.83614E-06 -4.166295E-07 -8.291687E-07 -1.331951E-06 -1.476099E-06 0.0000000 375358.9000000 8.192146E-05 -4.576974E-05 9.643686E-06 -2.183977E-06 -4.198902E-06 -6.764614E-06 -8.479016E-06 0.0000000 106323.6000000 0.0003460132 -0.0001934803 4.085166E-05 -9.275174E-06 -1.865777E-05 -2.994507E-05 -3.186673E-05 0.0000000 34689.7600000 0.001260141 -0.0007046922 0.0001485404 -3.361788E-05 -6.386131E-05 -0.000102993 -0.0001344019 0.0000000 12524.8300000 0.004099273 -0.002299139 0.0004868639 -0.0001106225 -0.0002252576 -0.0003611865 -0.0003665342 0.0000000 4885.7520000 0.01213424 -0.006833193 0.001448156 -0.0003275214 -0.0006131653 -0.0009903414 -0.001355222 0.0000000 2026.9180000 0.03271636 -0.01866493 0.004010503 -0.0009122671 -0.001886356 -0.003022002 -0.002884635 0.0000000 884.3645000 0.07912296 -0.04624835 0.01009579 -0.002281936 -0.004185316 -0.006778242 -0.009908511 0.0000000 402.3170000 0.1638397 -0.1013820 0.02321493 -0.005294506 -0.01123172 -0.01798719 -0.01547488 0.0000000 189.5271000 0.2655107 -0.1839390 0.04524056 -0.01022548 -0.01791544 -0.02926094 -0.04925232 0.0000000 91.8609500 0.2789671 -0.2469356 0.07025001 -0.01618464 -0.03714198 -0.05950832 -0.03533906 0.0000000 45.1247600 0.1444466 -0.1597390 0.05032135 -0.01124211 -0.01126485 -0.02030054 -0.09963499 0.0000000 20.6251200 0.06941606 0.1940936 -0.09350992 0.02096236 0.01522975 0.02995049 0.2140183 0.0000000 10.3197300 0.1195153 0.5461479 -0.3650249 0.09050667 0.2458640 0.4202560 0.2137561 0.0000000 5.1577230 0.08084582 0.3610571 -0.3530889 0.08642079 0.07882802 0.1844826 0.8609798 0.0000000 2.3126280 0.009975024 0.04658647 0.2829720 -0.0785363 -0.01862956 -0.4526654 -2.9258430 0.0000000 1.1030790 -0.000286577 -0.003493969 0.7001955 -0.2526007 -1.0962620 -1.8921570 1.9665580 0.0000000 0.4980420 0.0001176051 0.0002600074 0.3067473 -0.2133579 0.5510966 2.8485940 0.7515651 0.0000000 0.1182470 -2.164013E-05 -0.00024401 0.01083139 0.3577908 1.8947270 -1.1247750 -4.1073970 0.0000000 0.0573560 5.032702E-05 0.0003266435 -0.001458427 0.5691145 -1.3157730 -0.9810669 5.7017810 0.0000000 0.0257600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 31539.8900000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 7460.2340000 0.0001000 -0.0000350 0.0000080 0.0000100 0.0000210 -0.0000310 0.0000000 2422.6220000 0.0005870 -0.0002030 0.0000480 0.0000610 0.0001340 -0.0001500 0.0000000 927.7547000 0.0026670 -0.0009260 0.0002180 0.0002770 0.0005590 -0.0008150 0.0000000 394.8041000 0.0099910 -0.0034870 0.0008270 0.0010410 0.0022970 -0.0025830 0.0000000 180.8027000 0.0314930 -0.0111410 0.0026260 0.0033380 0.0067270 -0.0098130 0.0000000 87.4239300 0.0832660 -0.0301280 0.0071720 0.0090130 0.0199900 -0.0221160 0.0000000 44.0342700 0.1773280 -0.0664840 0.0157380 0.0200130 0.0397890 -0.0602960 0.0000000 22.7770400 0.2892300 -0.1128540 0.0271540 0.0340000 0.0784260 -0.0781870 0.0000000 12.0154700 0.3296730 -0.1367850 0.0326310 0.0419930 0.0798820 -0.1674430 0.0000000 6.4117510 0.2108870 -0.0500570 0.0114930 0.0138040 0.0609720 -0.0135230 0.0000000 3.3811360 0.0551740 0.1884690 -0.0560770 -0.0662750 -0.2226880 0.3066960 0.0000000 1.7470540 0.0022300 0.4004550 -0.1142520 -0.1461070 -0.3668130 1.0907830 0.0000000 0.8850040 -0.0012840 0.3843320 -0.1337370 -0.1694750 -0.4471090 -1.2345450 0.0000000 0.4330280 -0.0008540 0.1695200 0.0034730 -0.0285870 1.1518010 -0.9015550 0.0000000 0.1734150 -0.0000460 0.0182570 0.3451660 0.5663070 0.4413050 2.0482660 0.0000000 0.0726080 -0.0000120 -0.0007430 0.5418440 0.5156880 -0.9140660 -1.1039840 0.0000000 0.0299150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 268.0400000 0.0003600 -0.0004070 -0.0005820 0.0008280 0.0000000 80.2223000 0.0032360 -0.0036770 -0.0052760 0.0080720 0.0000000 30.8950000 0.0161530 -0.0184220 -0.0267230 0.0389600 0.0000000 13.2481000 0.0534180 -0.0620500 -0.0920120 0.1497060 0.0000000 6.0407700 0.1335240 -0.1589460 -0.2423410 0.3879330 0.0000000 2.8615900 0.2386370 -0.2629000 -0.3383560 0.2970340 0.0000000 1.3554500 0.3094550 -0.2438830 -0.0138860 -0.8758060 0.0000000 0.6282480 0.3056910 0.0377400 0.6731700 -0.2958520 0.0000000 0.2806230 0.2182890 0.4270640 0.2610890 1.2044240 0.0000000 0.1186680 0.0896930 0.4428120 -0.6613960 -0.5298930 0.0000000 0.0459310 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 3.7611000 1.0000000 0.0000000 0.0000000 1.0928000 0.0000000 1.0000000 0.0000000 0.3175000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.6143000 1.0000000 0.0000000 0.6951000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 1.6775000 1.0000000 $ MANGANESE (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ MANGANESE (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 25 $ S-TYPE FUNCTIONS 22 8 0 12210500.0000000 2.018537E-06 -9.633574E-07 2.316977E-07 -5.127786E-08 -1.017421E-07 -1.64232E-07 -2.001522E-07 0.0000000 1828157.0000000 1.569638E-05 -7.493672E-06 1.803633E-06 -3.991995E-07 -8.110718E-07 -1.314241E-06 -1.478765E-06 0.0000000 416030.3000000 8.257853E-05 -3.941004E-05 9.476176E-06 -2.097137E-06 -4.116344E-06 -6.63284E-06 -8.372432E-06 0.0000000 117843.6000000 0.0003488107 -0.0001666155 4.012553E-05 -8.881375E-06 -1.823899E-05 -2.96042E-05 -3.208892E-05 0.0000000 38448.1400000 0.001270414 -0.0006069041 0.000145987 -3.230705E-05 -6.265924E-05 -0.0001007673 -0.0001321413 0.0000000 13881.7100000 0.004133905 -0.001981108 0.0004782368 -0.0001058611 -0.0002200741 -0.0003579039 -0.0003714493 0.0000000 5415.0020000 0.01224366 -0.005893486 0.001424063 -0.0003151614 -0.0006024678 -0.0009666897 -0.001326456 0.0000000 2246.4600000 0.0330604 -0.01613849 0.003942807 -0.0008730066 -0.0018430 -0.003005179 -0.002951265 0.0000000 980.1463000 0.08019877 -0.04018929 0.009952411 -0.002203528 -0.004127938 -0.006605816 -0.009655762 0.0000000 445.8952000 0.1671550 -0.08903423 0.0229242 -0.005081761 -0.01100471 -0.0180382 -0.01616919 0.0000000 210.0558000 0.2743977 -0.1646993 0.04501638 -0.009988834 -0.0179012 -0.02853084 -0.04776647 0.0000000 101.8046000 0.2963690 -0.2288840 0.07048742 -0.01570961 -0.03676227 -0.06124413 -0.04049212 0.0000000 50.0112600 0.1592852 -0.1560684 0.05291064 -0.01183955 -0.01301427 -0.01893791 -0.09389925 0.0000000 22.9393900 0.05681818 0.1882585 -0.08983951 0.02031039 0.01478153 0.01888653 0.1920182 0.0000000 11.5226400 0.0827899 0.5512725 -0.3626155 0.08593055 0.2391713 0.4329357 0.2440487 0.0000000 5.7763380 0.05840628 0.3755111 -0.3621266 0.08897427 0.08964957 0.1661622 0.8589060 0.0000000 2.6259590 0.007343047 0.05061607 0.2656979 -0.07678891 -0.01299627 -0.3401427 -2.7931450 0.0000000 1.2603220 -0.0002934793 -0.004926193 0.6892091 -0.2261750 -1.0513300 -2.0393200 1.5640690 0.0000000 0.5771300 -4.562245E-05 -0.0006126838 0.3337072 -0.2271869 0.4478536 2.7946610 1.1184620 0.0000000 0.1365820 -9.934988E-06 -0.0002821975 0.01594677 0.3003127 1.8048060 -0.7303582 -4.0546640 0.0000000 0.0635350 2.391143E-05 0.0003009192 -0.004614546 0.5953419 -1.0710260 -1.4080030 5.4620540 0.0000000 0.0285210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 35005.1200000 0.0000110 -0.0000040 -0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 8279.4620000 0.0000980 -0.0000340 -0.0000080 0.0000100 0.0000210 -0.0000320 0.0000000 2688.4650000 0.0005720 -0.0001990 -0.0000460 0.0000610 0.0001380 -0.0001650 0.0000000 1029.4900000 0.0026040 -0.0009070 -0.0002080 0.0002780 0.0005680 -0.0008520 0.0000000 438.0708000 0.0097790 -0.0034250 -0.0007920 0.0010520 0.0023680 -0.0028640 0.0000000 200.6153000 0.0309380 -0.0109850 -0.0025220 0.0033660 0.0068870 -0.0103380 0.0000000 97.0076900 0.0821940 -0.0298560 -0.0069280 0.0091930 0.0208050 -0.0249200 0.0000000 48.8705200 0.1761490 -0.0663660 -0.0152920 0.0204040 0.0412070 -0.0639080 0.0000000 25.2928100 0.2891330 -0.1135040 -0.0266110 0.0352770 0.0829490 -0.0917040 0.0000000 13.3538200 0.3309560 -0.1379910 -0.0319780 0.0429860 0.0823300 -0.1688330 0.0000000 7.1317860 0.2122180 -0.0493550 -0.0112220 0.0147830 0.0676490 -0.0457170 0.0000000 3.7643650 0.0552270 0.1912420 0.0549880 -0.0708510 -0.2505870 0.4475430 0.0000000 1.9462650 0.0012070 0.4023550 0.1104650 -0.1488630 -0.3787840 1.0445440 0.0000000 0.9854550 -0.0023550 0.3821160 0.1281620 -0.1726610 -0.3965170 -1.4857210 0.0000000 0.4818650 -0.0013200 0.1681990 -0.0029800 -0.0048570 1.1501120 -0.5306040 0.0000000 0.1892120 -0.0000940 0.0179050 -0.3368240 0.5718810 0.3830850 1.8217180 0.0000000 0.0779800 -0.0000070 -0.0009580 -0.5424410 0.5013280 -0.8923280 -1.0684500 0.0000000 0.0316850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 301.4270000 0.0003610 -0.0003670 -0.0005810 -0.0007460 0.0000000 90.3288000 0.0032590 -0.0033310 -0.0053040 -0.0068580 0.0000000 34.8337000 0.0164190 -0.0168130 -0.0270190 -0.0350360 0.0000000 14.9770000 0.0547600 -0.0569290 -0.0940670 -0.1265920 0.0000000 6.8498300 0.1367270 -0.1457700 -0.2469380 -0.3598640 0.0000000 3.2521700 0.2424190 -0.2466730 -0.3420510 -0.3065310 0.0000000 1.5430900 0.3103760 -0.2342270 -0.0146210 0.7526320 0.0000000 0.7156410 0.3021700 0.0233200 0.6120700 0.4176590 0.0000000 0.3193230 0.2135730 0.3875770 0.3201120 -1.0728320 0.0000000 0.1344280 0.0890940 0.4676950 -0.5609790 0.2000430 0.0000000 0.0515700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 4.4646000 1.0000000 0.0000000 0.0000000 1.3133000 0.0000000 1.0000000 0.0000000 0.3863000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 3.1668000 1.0000000 0.0000000 0.8651000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 2.0003000 1.0000000 $ IRON (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ IRON (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 26 $ S-TYPE FUNCTIONS 22 8 0 0.1327714E+08 1.976511E-06 -1.020185E-06 2.340322E-07 -5.062297E-08 -9.957952E-08 -1.678013E-07 -1.97919E-07 0.0000000 1987888.0000000 1.536912E-05 -7.935347E-06 1.821727E-06 -3.940586E-07 -7.925506E-07 -1.337004E-06 -1.454458E-06 0.0000000 452387.1000000 8.085571E-05 -4.173309E-05 9.571315E-06 -2.07034E-06 -4.031635E-06 -6.790249E-06 -8.296892E-06 0.0000000 128143.7000000 0.0003415253 -0.0001764249 4.052652E-05 -8.766406E-06 -1.780938E-05 -3.005871E-05 -3.147678E-05 0.0000000 41809.1700000 0.001243883 -0.0006426379 0.0001474531 -3.189537E-05 -6.14201E-05 -0.0001033899 -0.0001312505 0.0000000 15095.3300000 0.004047547 -0.00209744 0.0004830333 -0.0001044911 -0.00021473 -0.0003626365 -0.0003631851 0.0000000 5888.4380000 0.01198848 -0.00623875 0.001438609 -0.0003112113 -0.0005912544 -0.0009947359 -0.001321103 0.0000000 2442.8760000 0.03237358 -0.01707492 0.003983915 -0.0008620181 -0.001797193 -0.003038134 -0.002874345 0.0000000 1065.8570000 0.07854828 -0.0424857 0.01006355 -0.002178129 -0.004061089 -0.006831095 -0.009655667 0.0000000 484.9096000 0.1637396 -0.09392294 0.0232061 -0.00502697 -0.01073419 -0.01819172 -0.01565078 0.0000000 228.4585000 0.2687335 -0.1730554 0.0456678 -0.009908113 -0.01773464 -0.02987575 -0.0481821 0.0000000 110.7453000 0.2896317 -0.2386626 0.07169322 -0.01561357 -0.03586338 -0.06129076 -0.03801945 0.0000000 54.4311600 0.1554235 -0.1623971 0.05421018 -0.01187731 -0.01374002 -0.02302594 -0.09789664 0.0000000 25.0109600 0.06284331 0.1869345 -0.09163776 0.02031246 0.01645324 0.02701671 0.1990898 0.0000000 12.5926200 0.09927972 0.5495686 -0.3693219 0.08560291 0.2322749 0.4229967 0.2020013 0.0000000 6.3232020 0.06931444 0.3723118 -0.3616033 0.08702717 0.09256802 0.2153088 0.9776064 0.0000000 2.8833840 0.008885666 0.05057065 0.2734191 -0.07758197 -0.03322957 -0.4343164 -3.0035790 0.0000000 1.3828680 -0.00027762 -0.004072645 0.6889090 -0.2214919 -0.9860290 -1.9503480 1.8016620 0.0000000 0.6322010 1.27159E-06 -0.0002732199 0.3294179 -0.2196263 0.4046445 2.7202330 0.9747971 0.0000000 0.1492380 -1.537759E-05 -0.0002612296 0.01558687 0.2869893 1.6888890 -0.6123241 -3.8975570 0.0000000 0.0684940 2.552339E-05 0.0002547393 -0.004161049 0.5927434 -0.8479093 -1.4683290 5.2279090 0.0000000 0.0303810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 38282.0500000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 9061.5560000 0.0000970 -0.0000340 0.0000070 0.0000110 0.0000220 -0.0000330 0.0000000 2944.4500000 0.0005660 -0.0001990 0.0000440 0.0000660 0.0001470 -0.0001780 0.0000000 1128.1580000 0.0025750 -0.0009110 0.0001970 0.0002950 0.0005980 -0.0008800 0.0000000 480.3380000 0.0096760 -0.0034370 0.0007510 0.0011340 0.0025270 -0.0030750 0.0000000 220.1368000 0.0306440 -0.0110420 0.0023910 0.0035850 0.0072600 -0.0107140 0.0000000 106.5482000 0.0815530 -0.0300610 0.0065950 0.0099500 0.0223000 -0.0269530 0.0000000 53.7426200 0.1752450 -0.0670490 0.0145700 0.0218100 0.0435920 -0.0662790 0.0000000 27.8631800 0.2884650 -0.1150700 0.0255290 0.0386610 0.0898240 -0.1011440 0.0000000 14.7438200 0.3307340 -0.1399170 0.0304850 0.0456280 0.0863280 -0.1704670 0.0000000 7.8933510 0.2127700 -0.0494800 0.0108530 0.0179580 0.0797000 -0.0837750 0.0000000 4.1794970 0.0562030 0.1917090 -0.0523850 -0.0815930 -0.2943090 0.6056490 0.0000000 2.1656690 0.0018070 0.4030120 -0.1032710 -0.1581940 -0.4046430 0.9572390 0.0000000 1.0972400 -0.0019990 0.3807170 -0.1212410 -0.1890710 -0.3242020 -1.7348360 0.0000000 0.5360850 -0.0011550 0.1693050 0.0008400 0.0446210 1.1898370 -0.0978650 0.0000000 0.2023740 -0.0000790 0.0178720 0.3272880 0.6116920 0.2280980 1.5748130 0.0000000 0.0817420 -0.0000030 -0.0014330 0.5442260 0.4461700 -0.8474340 -1.0818170 0.0000000 0.0326620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 338.5060000 0.0003560 -0.0003910 -0.0005650 -0.0008160 0.0000000 101.4920000 0.0032290 -0.0035760 -0.0051850 -0.0071240 0.0000000 39.1867000 0.0164140 -0.0181910 -0.0266110 -0.0385600 0.0000000 16.9034000 0.0551330 -0.0620900 -0.0930790 -0.1335670 0.0000000 7.7629600 0.1375020 -0.1592870 -0.2482970 -0.4152110 0.0000000 3.6988700 0.2425950 -0.2697760 -0.3498230 -0.2793690 0.0000000 1.7596300 0.3085230 -0.2389970 0.0369220 0.9276650 0.0000000 0.8166510 0.2998140 0.0619850 0.6494720 0.1855890 0.0000000 0.3638210 0.2150480 0.4136570 0.2342380 -1.0796160 0.0000000 0.1525410 0.0925770 0.4348780 -0.6097450 0.4197090 0.0000000 0.0579910 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 5.1982000 1.0000000 0.0000000 0.0000000 1.5504000 0.0000000 1.0000000 0.0000000 0.4624000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 3.7944000 1.0000000 0.0000000 1.0668000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 2.3842000 1.0000000 $ COBALT (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ COBALT (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 27 $ S-TYPE FUNCTIONS 22 8 0 0.1437022E+08 1.961579E-06 -1.032046E-06 2.357772E-07 -4.98388E-08 -9.633772E-08 -1.73362E-07 -1.968109E-07 0.0000000 2151540.0000000 1.525308E-05 -8.027614E-06 1.8353E-06 -3.879304E-07 -7.654083E-07 -1.376434E-06 -1.439789E-06 0.0000000 489625.7000000 8.024671E-05 -4.22193E-05 9.642951E-06 -2.038379E-06 -3.90364E-06 -7.026909E-06 -8.265947E-06 0.0000000 138690.3000000 0.0003389582 -0.0001784817 4.082978E-05 -8.630129E-06 -1.718665E-05 -3.089757E-05 -3.108989E-05 0.0000000 45249.8900000 0.001234551 -0.0006501411 0.000148563 -3.140519E-05 -5.95264E-05 -0.0001071929 -0.0001310184 0.0000000 16337.6200000 0.004017237 -0.002121909 0.0004866688 -0.0001028682 -0.0002070482 -0.0003721161 -0.0003577366 0.0000000 6373.0730000 0.01189936 -0.006311755 0.001449618 -0.0003064776 -0.0005737293 -0.001033758 -0.001321726 0.0000000 2643.9580000 0.03213721 -0.01727558 0.004015116 -0.0008488581 -0.001731567 -0.003111602 -0.00282163 0.0000000 1153.6140000 0.0779997 -0.04299353 0.0101482 -0.002146732 -0.003950029 -0.007127428 -0.009692646 0.0000000 524.8606000 0.1626825 -0.09507125 0.02342321 -0.004957499 -0.01033969 -0.01859372 -0.01528143 0.0000000 247.3069000 0.2671849 -0.1752212 0.0461722 -0.009792183 -0.01736027 -0.03148302 -0.04871094 0.0000000 119.9063000 0.2881411 -0.2416127 0.07262205 -0.01545065 -0.03449074 -0.06222078 -0.03611465 0.0000000 58.9642900 0.1548301 -0.1645933 0.0551247 -0.01181794 -0.0142204 -0.02684359 -0.1014559 0.0000000 27.1361600 0.06451896 0.1880060 -0.09356803 0.02031574 0.01816713 0.0349936 0.2059185 0.0000000 13.6891200 0.1030728 0.5505157 -0.3752066 0.08494754 0.2219044 0.4220093 0.1740209 0.0000000 6.8827710 0.07137991 0.3701682 -0.3595010 0.0845587 0.09496945 0.2573147 1.0618960 0.0000000 3.1446470 0.009131332 0.05007243 0.2821187 -0.07824438 -0.0535677 -0.5363089 -3.1875120 0.0000000 1.5062660 -0.0002919679 -0.003975686 0.6882851 -0.2161403 -0.9071045 -1.8561120 2.0527300 0.0000000 0.6872680 -5.581488E-06 -0.0002896409 0.3243680 -0.2120657 0.3491874 2.6514750 0.7962451 0.0000000 0.1609720 -1.732351E-05 -0.0002552515 0.01501498 0.2777048 1.5866890 -0.5228775 -3.7309490 0.0000000 0.0730170 2.132347E-05 0.0002182807 -0.003906005 0.5886342 -0.6425986 -1.4830860 5.0181100 0.0000000 0.0320710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 41961.4000000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000040 0.0000000 9928.3060000 0.0000950 -0.0000340 0.0000070 0.0000110 0.0000230 -0.0000330 0.0000000 3224.9710000 0.0005570 -0.0001980 0.0000440 0.0000690 0.0001500 -0.0001850 0.0000000 1235.2930000 0.0025380 -0.0009060 0.0001990 0.0003080 0.0006200 -0.0008870 0.0000000 525.8469000 0.0095540 -0.0034280 0.0007600 0.0011870 0.0025920 -0.0032040 0.0000000 240.9762000 0.0303350 -0.0110390 0.0024250 0.0037600 0.0075710 -0.0108490 0.0000000 116.6418000 0.0809840 -0.0301570 0.0067060 0.0104780 0.0230010 -0.0283310 0.0000000 58.8483400 0.1746920 -0.0675490 0.0148900 0.0230580 0.0459430 -0.0673690 0.0000000 30.5291000 0.2885440 -0.1164660 0.0261810 0.0410950 0.0929370 -0.1083230 0.0000000 16.1694300 0.3311360 -0.1414410 0.0313100 0.0485290 0.0934070 -0.1719860 0.0000000 8.6642360 0.2128970 -0.0487170 0.0108480 0.0188210 0.0801520 -0.1084480 0.0000000 4.5919430 0.0562950 0.1946550 -0.0538620 -0.0889830 -0.3177930 0.7416070 0.0000000 2.3810480 0.0018950 0.4041480 -0.1061120 -0.1710610 -0.4378130 0.8082640 0.0000000 1.2062460 -0.0019550 0.3789040 -0.1217750 -0.1897640 -0.2329460 -1.7802720 0.0000000 0.5888220 -0.0011260 0.1673060 0.0038630 0.0718740 1.1648970 0.0636530 0.0000000 0.2246580 -0.0000740 0.0177190 0.3271980 0.6049170 0.1731560 1.4742420 0.0000000 0.0904360 -0.0000030 -0.0012520 0.5419610 0.4357830 -0.8160710 -1.0385490 0.0000000 0.0358480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 375.3200000 0.0003560 -0.0004110 -0.0005450 -0.0008270 0.0000000 112.6040000 0.0032390 -0.0037740 -0.0050280 -0.0070410 0.0000000 43.5190000 0.0165690 -0.0193160 -0.0259450 -0.0392680 0.0000000 18.8147000 0.0559830 -0.0664370 -0.0911040 -0.1333410 0.0000000 8.6649100 0.1394030 -0.1705420 -0.2453950 -0.4342300 0.0000000 4.1371100 0.2443780 -0.2854770 -0.3481600 -0.2565540 0.0000000 1.9708000 0.3081070 -0.2328840 0.0700830 0.9662400 0.0000000 0.9150070 0.2972660 0.0944710 0.6494450 0.1097980 0.0000000 0.4073700 0.2136850 0.4201780 0.1939420 -1.0470350 0.0000000 0.1704440 0.0934140 0.4094740 -0.6184680 0.4375990 0.0000000 0.0643790 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 5.9832000 1.0000000 0.0000000 0.0000000 1.8045000 0.0000000 1.0000000 0.0000000 0.5442000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 4.4514000 1.0000000 0.0000000 1.2700000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 2.7959000 1.0000000 $ NICKEL (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ NICKEL (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 28 $ S-TYPE FUNCTIONS 22 8 0 15503020.0000000 2.085023E-06 -7.298155E-07 2.453237E-07 -5.114261E-08 -9.762069E-08 -1.771733E-07 -1.988311E-07 0.0000000 2321071.0000000 1.621425E-05 -5.677768E-06 1.909637E-06 -3.980779E-07 -7.741142E-07 -1.397615E-06 -1.449716E-06 0.0000000 528180.2000000 8.530773E-05 -2.985922E-05 1.003489E-05 -2.092033E-06 -3.959746E-06 -7.203859E-06 -8.363444E-06 0.0000000 149604.0000000 0.0003603793 -0.0001262784 4.248835E-05 -8.856836E-06 -1.736914E-05 -3.128552E-05 -3.125532E-05 0.0000000 48809.0700000 0.001312632 -0.0004600252 0.0001546187 -3.223602E-05 -6.044953E-05 -0.0001102699 -0.0001327624 0.0000000 17622.3900000 0.004272395 -0.00150323 0.000506455 -0.0001055757 -0.0002090555 -0.0003755735 -0.0003589662 0.0000000 6874.2010000 0.01265994 -0.004479171 0.00150884 -0.0003146356 -0.0005834312 -0.0010679 -0.001341488 0.0000000 2851.8570000 0.03423065 -0.01232512 0.004178816 -0.0008714113 -0.001746713 -0.003128427 -0.002824018 0.0000000 1244.3340000 0.08326735 -0.03097639 0.01056668 -0.002205415 -0.004026784 -0.007410272 -0.009863607 0.0000000 566.1547000 0.1745758 -0.06998651 0.0243930 -0.005095517 -0.01042362 -0.01859501 -0.01523481 0.0000000 266.7873000 0.2898023 -0.1339256 0.04812101 -0.01008237 -0.01781172 -0.03322798 -0.04984489 0.0000000 129.3752000 0.3207323 -0.1966881 0.0756517 -0.0159207 -0.03466996 -0.0611844 -0.03522354 0.0000000 63.6516100 0.1778265 -0.1402258 0.05748534 -0.01222037 -0.01540945 -0.03286334 -0.1056424 0.0000000 29.3330200 0.03633007 0.1960730 -0.09783186 0.02115869 0.02086455 0.04844202 0.2138034 0.0000000 14.8221200 0.02089458 0.5564517 -0.3864536 0.08747304 0.2206820 0.3989880 0.1517675 0.0000000 7.4605130 0.01596954 0.3702167 -0.3606598 0.08511605 0.1073966 0.3379290 1.1804280 0.0000000 3.4135760 0.001730245 0.05396034 0.2888650 -0.08115683 -0.08310668 -0.7016224 -3.5264900 0.0000000 1.6328840 0.0004817365 0.004706492 0.6830917 -0.2166359 -0.8942999 -1.6944340 2.5508150 0.0000000 0.7435790 0.00012468 0.003736115 0.3206778 -0.2076958 0.3750141 2.5826800 0.4306461 0.0000000 0.1725920 2.340378E-05 -7.46805E-05 0.01651471 0.2699296 1.4967530 -0.5498758 -3.4500410 0.0000000 0.0774200 -1.348962E-05 9.575336E-05 0.0003124693 0.5842711 -0.5320390 -1.3945510 4.7403420 0.0000000 0.0337010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 45066.6200000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040 0.0000000 10662.6400000 0.0000960 -0.0000350 0.0000070 0.0000140 0.0000240 0.0000360 0.0000000 3463.4310000 0.0005640 -0.0002020 0.0000410 0.0000840 0.0001550 0.0001990 0.0000000 1326.6240000 0.0025700 -0.0009250 0.0001860 0.0003710 0.0006460 0.0009590 0.0000000 564.7414000 0.0096770 -0.0034990 0.0007120 0.0014600 0.0026890 0.0034630 0.0000000 258.8288000 0.0307420 -0.0112800 0.0022690 0.0045370 0.0078990 0.0117560 0.0000000 125.3115000 0.0820650 -0.0308190 0.0062910 0.0129220 0.0239120 0.0306900 0.0000000 63.2423300 0.1768450 -0.0690360 0.0139340 0.0277660 0.0480060 0.0730810 0.0000000 32.8240600 0.2911620 -0.1187330 0.0245310 0.0509560 0.0962130 0.1168270 0.0000000 17.3969200 0.3308160 -0.1424430 0.0287700 0.0567450 0.0975820 0.1911630 0.0000000 9.3243940 0.2088190 -0.0431070 0.0087810 0.0241190 0.0770220 0.1065430 0.0000000 4.9388390 0.0537390 0.2034990 -0.0517310 -0.1250870 -0.3601360 -0.9499240 0.0000000 2.5620250 0.0017090 0.4062280 -0.0959450 -0.2065410 -0.4455890 -0.5636050 0.0000000 1.2992940 -0.0017980 0.3709380 -0.1106750 -0.2149830 -0.1165380 1.9346110 0.0000000 0.6346780 -0.0010460 0.1643120 0.0027270 0.2078190 1.1705030 -0.5101770 0.0000000 0.2322620 -0.0000620 0.0172650 0.3150270 0.6385420 -0.0389310 -1.1722970 0.0000000 0.0915460 0.0000000 -0.0016820 0.5428100 0.3262840 -0.7688140 1.0158980 0.0000000 0.0356430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 414.3427000 0.0003500 -0.0003620 -0.0005290 -0.0007870 0.0000000 124.3926000 0.0032000 -0.0033350 -0.0049280 -0.0067780 0.0000000 48.1154000 0.0164770 -0.0171760 -0.0253720 -0.0377260 0.0000000 20.8420000 0.0560010 -0.0592450 -0.0896540 -0.1291250 0.0000000 9.6221000 0.1392340 -0.1512320 -0.2387440 -0.4148090 0.0000000 4.6034000 0.2427760 -0.2544610 -0.3597210 -0.2839570 0.0000000 2.1963000 0.3040690 -0.2287180 0.0044440 0.8671940 0.0000000 1.0206000 0.2933190 0.0206160 0.5965470 0.2723270 0.0000000 0.4544000 0.2172590 0.3427530 0.3313020 -0.9868420 0.0000000 0.1900000 0.1046990 0.4738710 -0.5090090 0.1853600 0.0000000 0.0715000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 6.9134000 1.0000000 0.0000000 0.0000000 2.1260000 0.0000000 1.0000000 0.0000000 0.6538000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 5.3123000 1.0000000 0.0000000 1.5457000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 3.3495000 1.0000000 $ COPPER (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ COPPER (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 29 $ S-TYPE FUNCTIONS 22 8 0 16665490.0000000 1.92221E-06 -1.082642E-06 2.389605E-07 -4.823436E-08 -8.876635E-08 -1.849356E-07 -1.980951E-07 0.0000000 2495213.0000000 1.494655E-05 -8.420869E-06 1.860009E-06 -3.753858E-07 -7.032135E-07 -1.461905E-06 -1.446191E-06 0.0000000 567850.7000000 7.863106E-05 -4.428625E-05 9.77258E-06 -1.972743E-06 -3.601366E-06 -7.510534E-06 -8.326308E-06 0.0000000 160853.1000000 0.0003321189 -0.0001872071 4.137619E-05 -8.349961E-06 -1.576871E-05 -3.274989E-05 -3.11938E-05 0.0000000 52481.8600000 0.001209649 -0.0006819265 0.0001505588 -3.039535E-05 -5.499726E-05 -0.0001148239 -0.0001320842 0.0000000 18948.8500000 0.003936231 -0.002225485 0.0004932175 -9.95301E-05 -0.0001897055 -0.0003935903 -0.0003585362 0.0000000 7391.6550000 0.01166031 -0.00661962 0.001469467 -0.0002967188 -0.0005311656 -0.001110617 -0.001333996 0.0000000 3066.5170000 0.03149512 -0.0181140 0.004071487 -0.0008217293 -0.001584593 -0.003284174 -0.002824728 0.0000000 1337.9940000 0.07646385 -0.04506622 0.01030091 -0.002081377 -0.003671316 -0.007697235 -0.009806333 0.0000000 608.7830000 0.1595162 -0.09955443 0.02381408 -0.004811149 -0.009458893 -0.01959013 -0.01529323 0.0000000 286.8980000 0.2618983 -0.1830558 0.04707008 -0.009537683 -0.01630134 -0.03444712 -0.04956573 0.0000000 139.1530000 0.2816708 -0.2510577 0.0742445 -0.01507351 -0.03145402 -0.06507176 -0.03583468 0.0000000 68.4945500 0.1509587 -0.1703417 0.05657657 -0.01161088 -0.01444712 -0.03269416 -0.1044906 0.0000000 31.6010800 0.07041955 0.1900077 -0.09760862 0.02032716 0.02037856 0.04738915 0.2105854 0.0000000 15.9915800 0.1180039 0.5507048 -0.3856399 0.08327403 0.1997307 0.4333712 0.1646732 0.0000000 8.0565100 0.08015187 0.3642532 -0.3540312 0.07953125 0.09475926 0.3189521 1.1505130 0.0000000 3.6903290 0.01020122 0.04868977 0.2983959 -0.07901524 -0.07935398 -0.7281955 -3.4837320 0.0000000 1.7629020 -0.0003720464 -0.003799993 0.6861809 -0.2054312 -0.7591353 -1.6631160 2.5166360 0.0000000 0.8012690 -2.206886E-05 -0.0003156308 0.3150989 -0.1985134 0.2365079 2.5132670 0.4429064 0.0000000 0.1842430 -2.401085E-05 -0.0002430411 0.01394564 0.2627133 1.4226040 -0.3736861 -3.4043100 0.0000000 0.0817930 1.529816E-05 0.0001553645 -0.00361164 0.5794031 -0.3066203 -1.4791020 4.6278500 0.0000000 0.0353030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 48218.4100000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040 0.0000000 11420.5500000 0.0000970 -0.0000350 0.0000070 0.0000130 0.0000250 0.0000370 0.0000000 3713.5690000 0.0005690 -0.0002060 0.0000400 0.0000790 0.0001630 0.0001900 0.0000000 1423.7620000 0.0025890 -0.0009410 0.0001820 0.0003490 0.0006760 0.0009780 0.0000000 606.6041000 0.0097420 -0.0035560 0.0006970 0.0013730 0.0028080 0.0033080 0.0000000 278.2564000 0.0309300 -0.0114610 0.0022200 0.0042610 0.0082550 0.0119800 0.0000000 134.8449000 0.0825300 -0.0313090 0.0061630 0.0121460 0.0249460 0.0292070 0.0000000 68.1225400 0.1777580 -0.0701390 0.0136310 0.0260640 0.0501600 0.0751220 0.0000000 35.4008800 0.2922250 -0.1205620 0.0240330 0.0479070 0.1002890 0.1078350 0.0000000 18.7902900 0.3303490 -0.1435520 0.0278620 0.0528290 0.1023190 0.2073790 0.0000000 10.0835600 0.2068630 -0.0403270 0.0079750 0.0215750 0.0772410 0.0604060 0.0000000 5.3461200 0.0527930 0.2084660 -0.0511330 -0.1177830 -0.3844490 -0.8949770 0.0000000 2.7752280 0.0017180 0.4087240 -0.0923050 -0.1883970 -0.4513540 -0.5584020 0.0000000 1.4075640 -0.0017010 0.3682010 -0.1064580 -0.2019160 -0.0947780 1.8997060 0.0000000 0.6872130 -0.0009760 0.1596530 0.0037380 0.1737430 1.1731180 -0.5022240 0.0000000 0.2468220 -0.0000540 0.0159550 0.3105410 0.6368480 -0.0541330 -1.1824130 0.0000000 0.0962200 0.0000000 -0.0016810 0.5419030 0.3515180 -0.7282440 1.0445070 0.0000000 0.0370370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 527.8860000 0.0002560 -0.0003160 0.0003790 -0.0005930 0.0000000 158.7330000 0.0023780 -0.0029580 0.0035730 -0.0051060 0.0000000 61.5556000 0.0127220 -0.0158770 0.0192290 -0.0299220 0.0000000 26.8834000 0.0450120 -0.0568640 0.0699030 -0.1032930 0.0000000 12.5175000 0.1171960 -0.1535840 0.1993800 -0.3595680 0.0000000 6.0697700 0.2185550 -0.2811390 0.3488480 -0.4128070 0.0000000 2.9583190 0.2914480 -0.2685180 0.0513940 0.7476890 0.0000000 1.4141220 0.2971380 0.0231300 -0.5596790 0.5425150 0.0000000 0.6533290 0.2360920 0.3566200 -0.3845810 -0.9777060 0.0000000 0.2866920 0.1314440 0.4184700 0.4389250 -0.0886030 0.0000000 0.1150140 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 7.7344000 1.0000000 0.0000000 0.0000000 2.3909000 0.0000000 1.0000000 0.0000000 0.7391000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 6.0075000 1.0000000 0.0000000 1.7760000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 3.7909000 1.0000000 $ ZINC (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ ZINC (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 30 $ S-TYPE FUNCTIONS 22 8 0 0.1785293E+08 2.106603E-06 -6.503871E-07 2.455424E-07 4.916948E-08 -1.379282E-07 -1.951222E-07 -2.631275E-07 0.0000000 2673038.0000000 1.638051E-05 -5.059606E-06 1.911263E-06 3.829348E-07 -1.098688E-06 -1.513488E-06 -1.954514E-06 0.0000000 608324.4000000 8.617178E-05 -2.660362E-05 1.004137E-05 2.010287E-06 -5.581627E-06 -7.991991E-06 -1.098059E-05 0.0000000 172317.6000000 0.0003640028 -0.0001125168 4.25171E-05 8.520784E-06 -2.469757E-05 -3.361493E-05 -4.252529E-05 0.0000000 56222.6900000 0.001325778 -0.0004098844 0.0001546957 3.096268E-05 -8.4997E-05 -0.0001233416 -0.0001728905 0.0000000 20299.8500000 0.004315394 -0.001340085 0.0005068054 0.000101604 -0.000297955 -0.0004000292 -0.0004940605 0.0000000 7918.8710000 0.01278917 -0.003996271 0.001509742 0.0003021322 -0.0008180999 -0.001206705 -0.001731281 0.0000000 3285.3400000 0.03459541 -0.01102397 0.004183744 0.0008393851 -0.002498043 -0.003298144 -0.003952778 0.0000000 1433.5240000 0.08423468 -0.02783658 0.01058425 0.00211904 -0.005630866 -0.008503531 -0.01260194 0.0000000 652.2889000 0.1769497 -0.0635220 0.02447935 0.004923291 -0.01501607 -0.01932075 -0.02205362 0.0000000 307.4360000 0.2947718 -0.1235647 0.04837945 0.009713665 -0.02479935 -0.0395118 -0.06268701 0.0000000 149.1466000 0.3286054 -0.1860330 0.07630985 0.01549413 -0.05092472 -0.06074193 -0.05878225 0.0000000 73.4510800 0.1837326 -0.1345412 0.05798021 0.0117057 -0.01923797 -0.05154698 -0.1200370 0.0000000 33.9256200 0.0284564 0.2026370 -0.1010517 -0.02068558 0.0248084 0.0906352 0.2236128 0.0000000 17.1894700 -0.001562471 0.5627948 -0.3950702 -0.08652477 0.3402582 0.3930253 0.4980742 0.0000000 8.6665950 0.001057694 0.3687315 -0.3534286 -0.07840824 0.1317501 0.5283548 1.1915800 0.0000000 3.9725050 -0.0004832147 0.05055865 0.3070109 0.07950591 -0.2092734 -1.4626110 -5.6490630 0.0000000 1.8946650 0.0001795943 -0.00028561 0.6935144 0.2182560 -1.2899700 -0.8366769 6.8434890 0.0000000 0.8593850 -7.198366E-05 0.001213965 0.3040583 0.1957366 0.9898685 2.6151680 -3.3201000 0.0000000 0.1952560 2.200105E-05 -0.0001706895 0.01003318 -0.3195337 1.4779600 -2.2413220 -0.2249601 0.0000000 0.0858540 -1.56551E-05 0.0001266229 -0.004007622 -0.5833695 -1.2347640 0.7597394 1.9021540 0.0000000 0.0367810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 52867.9300000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 12511.7900000 0.0000940 -0.0000350 0.0000060 0.0000110 0.0000240 -0.0000360 0.0000000 4065.2860000 0.0005510 -0.0002060 0.0000380 0.0000670 0.0001590 -0.0001740 0.0000000 1557.5950000 0.0025110 -0.0009420 0.0001730 0.0002960 0.0006460 -0.0009530 0.0000000 663.2892000 0.0094700 -0.0035700 0.0006640 0.0011570 0.0027470 -0.0030470 0.0000000 304.1561000 0.0301690 -0.0115400 0.0021200 0.0036340 0.0079380 -0.0117360 0.0000000 147.3680000 0.0808550 -0.0316520 0.0059160 0.0103070 0.0246010 -0.0270160 0.0000000 74.4546900 0.1751390 -0.0712850 0.0131530 0.0224820 0.0485760 -0.0747980 0.0000000 38.7149300 0.2897160 -0.1232840 0.0233720 0.0410330 0.1006820 -0.0982370 0.0000000 20.5702200 0.3298490 -0.1476380 0.0272210 0.0464600 0.0984680 -0.2150840 0.0000000 11.0542500 0.2092940 -0.0444770 0.0083340 0.0181460 0.0862350 -0.0322140 0.0000000 5.8746610 0.0562590 0.2053650 -0.0488600 -0.0943640 -0.3793800 0.7563080 0.0000000 3.0529360 0.0050520 0.4100860 -0.0888940 -0.1601770 -0.4203930 0.7019320 0.0000000 1.5472250 0.0009970 0.3721450 -0.1036180 -0.1808950 -0.1825620 -1.8141870 0.0000000 0.7541510 0.0001870 0.1581180 0.0010510 0.0948260 1.1778870 0.2914540 0.0000000 0.2653490 0.0000510 0.0145400 0.3030640 0.6291530 0.0519740 1.2956230 0.0000000 0.1020670 -0.0000130 -0.0016080 0.5427240 0.4083180 -0.7444770 -1.0670890 0.0000000 0.0387550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 11 5 0 639.7806000 0.0002080 -0.0002900 -0.0003170 0.0004520 0.0000000 192.6742000 0.0019540 -0.0027380 -0.0030560 0.0038790 0.0000000 74.8436800 0.0107110 -0.0151110 -0.0167530 0.0235700 0.0000000 32.8604800 0.0390570 -0.0556430 -0.0627120 0.0825260 0.0000000 15.3935300 0.1048480 -0.1558640 -0.1879800 0.2972800 0.0000000 7.5255120 0.2045690 -0.3034890 -0.3720840 0.4368320 0.0000000 3.7154290 0.2852080 -0.3062760 -0.0234390 -0.6042900 0.0000000 1.8064590 0.3014460 0.0333950 0.6054700 -0.6746050 0.0000000 0.8529730 0.2462280 0.4000750 0.3230630 0.9387020 0.0000000 0.3847800 0.1390160 0.3899720 -0.4713720 0.2779680 0.0000000 0.1593370 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 8.6960000 1.0000000 0.0000000 0.0000000 2.7236000 0.0000000 1.0000000 0.0000000 0.8530000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 6.8933000 1.0000000 0.0000000 2.0693000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 4.4136000 1.0000000 $ GALLIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ GALLIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] a 31 $ S-TYPE FUNCTIONS 21 7 0 11274496.0000000 0.0000041 -0.0000013 0.0000005 -0.0000001 0.0000000 0.0000000 0.0000000 1688053.4000000 0.0000316 -0.0000098 0.0000037 -0.0000009 0.0000000 0.0000000 0.0000000 384140.8300000 0.0001662 -0.0000515 0.0000197 -0.0000046 0.0000000 0.0000000 0.0000000 108807.0300000 0.0007017 -0.0002176 0.0000830 -0.0000193 0.0000000 0.0000000 0.0000000 35497.6910000 0.0025508 -0.0007932 0.0003029 -0.0000705 0.0000000 0.0000000 0.0000000 12815.1040000 0.0082653 -0.0025821 0.0009850 -0.0002290 0.0000000 0.0000000 0.0000000 4998.1087000 0.0241950 -0.0076652 0.0029341 -0.0006835 0.0000000 0.0000000 0.0000000 2072.8848000 0.0636572 -0.0207567 0.0079572 -0.0018505 0.0000000 0.0000000 0.0000000 903.7458200 0.1457651 -0.0507758 0.0196761 -0.0045930 0.0000000 0.0000000 0.0000000 410.4430700 0.2703313 -0.1073802 0.0421783 -0.0098343 0.0000000 0.0000000 0.0000000 192.6063600 0.3491571 -0.1806520 0.0738645 -0.0173849 0.0000000 0.0000000 0.0000000 92.0496780 0.2374433 -0.1736701 0.0747531 -0.0175752 0.0000000 0.0000000 0.0000000 42.0478110 0.0480833 0.1108251 -0.0534108 0.0125254 0.0000000 0.0000000 0.0000000 21.0692170 -0.0022966 0.5418366 -0.3573919 0.0903400 0.0000000 0.0000000 0.0000000 10.4479150 0.0017904 0.4467899 -0.4250713 0.1104721 0.0000000 0.0000000 0.0000000 4.7776580 -0.0008276 0.0762105 0.2010992 -0.0612119 0.0000000 0.0000000 0.0000000 2.2825660 0.0003543 -0.0009371 0.7145966 -0.2561768 0.0000000 0.0000000 0.0000000 1.0353030 -0.0001411 0.0017806 0.3688149 -0.2603772 0.0000000 0.0000000 0.0000000 0.2576740 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1191790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0512940 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 22059.7710000 0.0000547 -0.0000207 0.0000034 0.0000000 0.0000000 0.0000000 5222.3129000 0.0004865 -0.0001846 0.0000300 0.0000000 0.0000000 0.0000000 1696.0601000 0.0027990 -0.0010640 0.0001750 0.0000000 0.0000000 0.0000000 648.7657300 0.0122396 -0.0046946 0.0007642 0.0000000 0.0000000 0.0000000 275.1026700 0.0427476 -0.0166486 0.0027458 0.0000000 0.0000000 0.0000000 125.3463400 0.1187187 -0.0478114 0.0078140 0.0000000 0.0000000 0.0000000 60.0543340 0.2485828 -0.1045303 0.0174215 0.0000000 0.0000000 0.0000000 29.7237680 0.3601622 -0.1612965 0.0264852 0.0000000 0.0000000 0.0000000 15.0397810 0.2950171 -0.1143170 0.0193950 0.0000000 0.0000000 0.0000000 7.5722730 0.0984794 0.1459056 -0.0313129 0.0000000 0.0000000 0.0000000 3.7386760 0.0087671 0.4271989 -0.0801634 0.0000000 0.0000000 0.0000000 1.7967880 0.0013961 0.4240415 -0.1001729 0.0000000 0.0000000 0.0000000 0.8299100 0.0000770 0.1599440 -0.0105878 0.0000000 0.0000000 0.0000000 0.2728740 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1015400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0376580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 4 0 766.4369600 0.0001745 0.0000000 0.0000000 0.0000000 231.0042500 0.0016577 0.0000000 0.0000000 0.0000000 89.7812380 0.0092899 0.0000000 0.0000000 0.0000000 39.5466810 0.0348905 0.0000000 0.0000000 0.0000000 18.6075830 0.0963453 0.0000000 0.0000000 0.0000000 9.1512870 0.1955703 0.0000000 0.0000000 0.0000000 4.5650050 0.2835942 0.0000000 0.0000000 0.0000000 2.2530660 0.3082515 0.0000000 0.0000000 0.0000000 1.0867230 0.2519620 0.0000000 0.0000000 0.0000000 0.5033040 0.0000000 1.0000000 0.0000000 0.0000000 0.2122830 0.0000000 0.0000000 1.0000000 0.0000000 0.0828000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.1810000 1.0000000 0.0000000 0.4710000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.4032000 1.0000000 $ GERMANIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ GERMANIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] a 32 $ S-TYPE FUNCTIONS 21 7 0 12360507.0000000 0.0000039 -0.0000012 0.0000005 -0.0000001 0.0000000 0.0000000 0.0000000 1850697.8000000 0.0000305 -0.0000095 0.0000037 -0.0000009 0.0000000 0.0000000 0.0000000 421131.4200000 0.0001605 -0.0000499 0.0000192 -0.0000049 0.0000000 0.0000000 0.0000000 119278.2600000 0.0006776 -0.0002109 0.0000813 -0.0000208 0.0000000 0.0000000 0.0000000 38912.2770000 0.0024637 -0.0007686 0.0002965 -0.0000761 0.0000000 0.0000000 0.0000000 14048.6820000 0.0079835 -0.0025025 0.0009648 -0.0002472 0.0000000 0.0000000 0.0000000 5480.6992000 0.0233774 -0.0074259 0.0028715 -0.0007373 0.0000000 0.0000000 0.0000000 2274.2055000 0.0615742 -0.0201249 0.0077973 -0.0019981 0.0000000 0.0000000 0.0000000 992.2412900 0.1415076 -0.0492986 0.0192922 -0.0049640 0.0000000 0.0000000 0.0000000 450.9996600 0.2646942 -0.1048683 0.0416200 -0.0106930 0.0000000 0.0000000 0.0000000 211.8202400 0.3483257 -0.1783275 0.0735368 -0.0190843 0.0000000 0.0000000 0.0000000 101.4110200 0.2454196 -0.1789581 0.0778320 -0.0201643 0.0000000 0.0000000 0.0000000 46.9140900 0.0535646 0.0873842 -0.0423582 0.0108362 0.0000000 0.0000000 0.0000000 23.5089500 -0.0018380 0.5270920 -0.3447537 0.0962110 0.0000000 0.0000000 0.0000000 11.6813110 0.0018049 0.4679551 -0.4456713 0.1279979 0.0000000 0.0000000 0.0000000 5.4345260 -0.0008476 0.0892206 0.1511544 -0.0506065 0.0000000 0.0000000 0.0000000 2.6088080 0.0003668 -0.0003423 0.7174295 -0.2852917 0.0000000 0.0000000 0.0000000 1.1984420 -0.0001542 0.0019144 0.4035634 -0.3065359 0.0000000 0.0000000 0.0000000 0.3298080 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1554330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0669130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 24017.4660000 0.0000531 -0.0000204 0.0000040 0.0000000 0.0000000 0.0000000 5685.7175000 0.0004720 -0.0001818 0.0000357 0.0000000 0.0000000 0.0000000 1846.4859000 0.0027187 -0.0010491 0.0002080 0.0000000 0.0000000 0.0000000 706.2498100 0.0119145 -0.0046392 0.0009121 0.0000000 0.0000000 0.0000000 299.4561000 0.0417625 -0.0165090 0.0032823 0.0000000 0.0000000 0.0000000 136.4390400 0.1165894 -0.0476609 0.0094139 0.0000000 0.0000000 0.0000000 65.3901550 0.2458338 -0.1049678 0.0210917 0.0000000 0.0000000 0.0000000 32.3937350 0.3591261 -0.1633745 0.0325000 0.0000000 0.0000000 0.0000000 16.4156160 0.2977929 -0.1180998 0.0239972 0.0000000 0.0000000 0.0000000 8.2877870 0.1017708 0.1420178 -0.0371186 0.0000000 0.0000000 0.0000000 4.1126340 0.0094072 0.4274324 -0.0988130 0.0000000 0.0000000 0.0000000 1.9988540 0.0014350 0.4256167 -0.1235659 0.0000000 0.0000000 0.0000000 0.9442910 0.0000354 0.1582034 -0.0110133 0.0000000 0.0000000 0.0000000 0.3412110 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1343500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0517350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 4 0 864.6741100 0.0001645 0.0000000 0.0000000 0.0000000 261.0376300 0.0015654 0.0000000 0.0000000 0.0000000 101.7703000 0.0087954 0.0000000 0.0000000 0.0000000 45.1166410 0.0331852 0.0000000 0.0000000 0.0000000 21.4306860 0.0919537 0.0000000 0.0000000 0.0000000 10.6598610 0.1892017 0.0000000 0.0000000 0.0000000 5.3922870 0.2805892 0.0000000 0.0000000 0.0000000 2.7044970 0.3117474 0.0000000 0.0000000 0.0000000 1.3285440 0.2554197 0.0000000 0.0000000 0.0000000 0.6264520 0.0000000 1.0000000 0.0000000 0.0000000 0.2660130 0.0000000 0.0000000 1.0000000 0.0000000 0.1063000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.5492000 1.0000000 0.0000000 0.2190000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.4681000 1.0000000 $ ARSENIC (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ ARSENIC (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] a 33 $ S-TYPE FUNCTIONS 21 7 0 13600341.0000000 0.0000038 -0.0000012 0.0000005 -0.0000001 0.0000000 0.0000000 0.0000000 2036507.3000000 0.0000292 -0.0000091 0.0000036 -0.0000010 0.0000000 0.0000000 0.0000000 463432.7800000 0.0001538 -0.0000480 0.0000187 -0.0000052 0.0000000 0.0000000 0.0000000 131259.9400000 0.0006496 -0.0002028 0.0000790 -0.0000217 0.0000000 0.0000000 0.0000000 42819.1920000 0.0023625 -0.0007392 0.0002881 -0.0000794 0.0000000 0.0000000 0.0000000 15457.0190000 0.0076609 -0.0024089 0.0009386 -0.0002583 0.0000000 0.0000000 0.0000000 6028.4583000 0.0224672 -0.0071538 0.0027946 -0.0007709 0.0000000 0.0000000 0.0000000 2500.5599000 0.0593425 -0.0194333 0.0076098 -0.0020946 0.0000000 0.0000000 0.0000000 1090.6149000 0.1371015 -0.0477471 0.0188699 -0.0052164 0.0000000 0.0000000 0.0000000 495.6215400 0.2589472 -0.1022639 0.0410063 -0.0113163 0.0000000 0.0000000 0.0000000 232.8166900 0.3472847 -0.1758326 0.0731275 -0.0203935 0.0000000 0.0000000 0.0000000 111.6311800 0.2534247 -0.1837494 0.0807194 -0.0224664 0.0000000 0.0000000 0.0000000 52.2699500 0.0596266 0.0648276 -0.0316300 0.0085590 0.0000000 0.0000000 0.0000000 26.1498780 -0.0011861 0.5109281 -0.3317376 0.0995692 0.0000000 0.0000000 0.0000000 13.0187570 0.0017791 0.4873143 -0.4638221 0.1434501 0.0000000 0.0000000 0.0000000 6.1554320 -0.0008455 0.1033636 0.1036990 -0.0371901 0.0000000 0.0000000 0.0000000 2.9591270 0.0003660 0.0006355 0.7182986 -0.3085368 0.0000000 0.0000000 0.0000000 1.3738740 -0.0001622 0.0019766 0.4353305 -0.3478649 0.0000000 0.0000000 0.0000000 0.4088500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1945110 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0836410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 25570.4180000 0.0000533 -0.0000208 0.0000046 0.0000000 0.0000000 0.0000000 6052.9237000 0.0004744 -0.0001855 0.0000412 0.0000000 0.0000000 0.0000000 1965.7002000 0.0027330 -0.0010704 0.0002393 0.0000000 0.0000000 0.0000000 751.7722900 0.0119871 -0.0047392 0.0010531 0.0000000 0.0000000 0.0000000 318.6814000 0.0420766 -0.0168885 0.0037863 0.0000000 0.0000000 0.0000000 145.1474900 0.1175891 -0.0488445 0.0109101 0.0000000 0.0000000 0.0000000 69.5411620 0.2478747 -0.1075989 0.0243853 0.0000000 0.0000000 0.0000000 34.4513760 0.3605148 -0.1669376 0.0376482 0.0000000 0.0000000 0.0000000 17.4606100 0.2955921 -0.1169214 0.0265137 0.0000000 0.0000000 0.0000000 8.8086090 0.0992163 0.1514505 -0.0445464 0.0000000 0.0000000 0.0000000 4.3786460 0.0087866 0.4371731 -0.1167681 0.0000000 0.0000000 0.0000000 2.1444050 0.0014462 0.4197078 -0.1409441 0.0000000 0.0000000 0.0000000 1.0293500 -0.0000447 0.1437636 -0.0012121 0.0000000 0.0000000 0.0000000 0.4046360 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1656220 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0656100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 4 0 996.9796000 0.0001462 0.0000000 0.0000000 0.0000000 300.9851800 0.0014034 0.0000000 0.0000000 0.0000000 117.2347300 0.0080195 0.0000000 0.0000000 0.0000000 51.9569040 0.0310048 0.0000000 0.0000000 0.0000000 24.6894400 0.0878478 0.0000000 0.0000000 0.0000000 12.2951710 0.1852250 0.0000000 0.0000000 0.0000000 6.2446520 0.2808251 0.0000000 0.0000000 0.0000000 3.1554600 0.3163198 0.0000000 0.0000000 0.0000000 1.5680490 0.2571192 0.0000000 0.0000000 0.0000000 0.7486470 0.0000000 1.0000000 0.0000000 0.0000000 0.3191250 0.0000000 0.0000000 1.0000000 0.0000000 0.1300000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2640000 1.0000000 0.0000000 0.6440000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.5465000 1.0000000 $ SELENIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ SELENIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] a 34 $ S-TYPE FUNCTIONS 21 7 0 15011000.0000000 0.0000036 -0.0000011 0.0000004 -0.0000001 0.0000000 0.0000000 0.0000000 2247500.0000000 0.0000279 -0.0000087 0.0000034 -0.0000010 0.0000000 0.0000000 0.0000000 511450.0000000 0.0001466 -0.0000459 0.0000181 -0.0000053 0.0000000 0.0000000 0.0000000 144870.0000000 0.0006190 -0.0001939 0.0000763 -0.0000223 0.0000000 0.0000000 0.0000000 47261.0000000 0.0022514 -0.0007064 0.0002781 -0.0000814 0.0000000 0.0000000 0.0000000 17062.0000000 0.0073030 -0.0023030 0.0009068 -0.0002649 0.0000000 0.0000000 0.0000000 6654.5000000 0.0214442 -0.0068425 0.0026999 -0.0007906 0.0000000 0.0000000 0.0000000 2759.8000000 0.0568122 -0.0186335 0.0073726 -0.0021539 0.0000000 0.0000000 0.0000000 1203.2000000 0.1320807 -0.0459512 0.0183360 -0.0053812 0.0000000 0.0000000 0.0000000 546.5300000 0.2523469 -0.0992193 0.0401812 -0.0117694 0.0000000 0.0000000 0.0000000 256.6300000 0.3459296 -0.1728813 0.0724864 -0.0214629 0.0000000 0.0000000 0.0000000 123.1400000 0.2623890 -0.1884973 0.0835626 -0.0246904 0.0000000 0.0000000 0.0000000 58.2630000 0.0667938 0.0422610 -0.0207592 0.0057774 0.0000000 0.0000000 0.0000000 29.0230000 -0.0003332 0.4936791 -0.3183535 0.1015209 0.0000000 0.0000000 0.0000000 14.4650000 0.0017275 0.5052818 -0.4798333 0.1578570 0.0000000 0.0000000 0.0000000 6.9348000 -0.0008299 0.1184150 0.0592819 -0.0224219 0.0000000 0.0000000 0.0000000 3.3299000 0.0003578 0.0019567 0.7174116 -0.3290776 0.0000000 0.0000000 0.0000000 1.5600000 -0.0001666 0.0019648 0.4638636 -0.3873443 0.0000000 0.0000000 0.0000000 0.4929100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2352500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1003700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 25217.0000000 0.0000610 -0.0000241 0.0000058 0.0000000 0.0000000 0.0000000 5969.9000000 0.0005424 -0.0002152 0.0000520 0.0000000 0.0000000 0.0000000 1938.9000000 0.0031174 -0.0012386 0.0002998 0.0000000 0.0000000 0.0000000 741.6600000 0.0135977 -0.0054607 0.0013201 0.0000000 0.0000000 0.0000000 314.5000000 0.0472788 -0.0192936 0.0046857 0.0000000 0.0000000 0.0000000 143.3100000 0.1297856 -0.0549715 0.0133737 0.0000000 0.0000000 0.0000000 68.6500000 0.2657383 -0.1177952 0.0289245 0.0000000 0.0000000 0.0000000 33.9950000 0.3673544 -0.1740782 0.0429454 0.0000000 0.0000000 0.0000000 17.1850000 0.2747805 -0.0955798 0.0223272 0.0000000 0.0000000 0.0000000 8.5740000 0.0791679 0.2059714 -0.0636031 0.0000000 0.0000000 0.0000000 4.2206000 0.0051349 0.4735431 -0.1436147 0.0000000 0.0000000 0.0000000 2.0521000 0.0013319 0.3831922 -0.1447293 0.0000000 0.0000000 0.0000000 0.9615600 -0.0002033 0.0920872 0.0630380 0.0000000 0.0000000 0.0000000 0.4215100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1762600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0706630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 4 0 1143.4000000 0.0001301 0.0000000 0.0000000 0.0000000 345.3300000 0.0012573 0.0000000 0.0000000 0.0000000 134.4600000 0.0072882 0.0000000 0.0000000 0.0000000 59.5670000 0.0288647 0.0000000 0.0000000 0.0000000 28.2830000 0.0838987 0.0000000 0.0000000 0.0000000 14.0610000 0.1819771 0.0000000 0.0000000 0.0000000 7.1390000 0.2826057 0.0000000 0.0000000 0.0000000 3.6148000 0.3220453 0.0000000 0.0000000 0.0000000 1.8072000 0.2581633 0.0000000 0.0000000 0.0000000 0.8694400 0.0000000 1.0000000 0.0000000 0.0000000 0.3703600 0.0000000 0.0000000 1.0000000 0.0000000 0.1530000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2840000 1.0000000 0.0000000 0.7097000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.5730000 1.0000000 $ BROMINE (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ BROMINE (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] a 35 $ S-TYPE FUNCTIONS 21 7 0 16475000.0000000 0.0000034 -0.0000011 0.0000004 -0.0000001 0.0000000 0.0000000 0.0000000 2466600.0000000 0.0000267 -0.0000084 0.0000033 -0.0000010 0.0000000 0.0000000 0.0000000 561310.0000000 0.0001404 -0.0000441 0.0000175 -0.0000054 0.0000000 0.0000000 0.0000000 158990.0000000 0.0005927 -0.0001862 0.0000740 -0.0000227 0.0000000 0.0000000 0.0000000 51869.0000000 0.0021561 -0.0006783 0.0002697 -0.0000827 0.0000000 0.0000000 0.0000000 18726.0000000 0.0069959 -0.0022122 0.0008799 -0.0002694 0.0000000 0.0000000 0.0000000 7303.6000000 0.0205645 -0.0065752 0.0026198 -0.0008042 0.0000000 0.0000000 0.0000000 3029.1000000 0.0545893 -0.0179328 0.0071671 -0.0021949 0.0000000 0.0000000 0.0000000 1320.8000000 0.1275226 -0.0443321 0.0178561 -0.0054939 0.0000000 0.0000000 0.0000000 600.0300000 0.2459780 -0.0963478 0.0393960 -0.0120960 0.0000000 0.0000000 0.0000000 281.9000000 0.3436508 -0.1696814 0.0717102 -0.0222623 0.0000000 0.0000000 0.0000000 135.5400000 0.2702530 -0.1920769 0.0858877 -0.0266063 0.0000000 0.0000000 0.0000000 64.8700000 0.0744795 0.0208731 -0.0103861 0.0027580 0.0000000 0.0000000 0.0000000 32.1290000 0.0008787 0.4744996 -0.3040135 0.1016803 0.0000000 0.0000000 0.0000000 16.0370000 0.0015755 0.5214907 -0.4933178 0.1704132 0.0000000 0.0000000 0.0000000 7.7849000 -0.0007602 0.1348001 0.0160890 -0.0062220 0.0000000 0.0000000 0.0000000 3.7247000 0.0003211 0.0036614 0.7146686 -0.3452570 0.0000000 0.0000000 0.0000000 1.7583000 -0.0001586 0.0018840 0.4904795 -0.4234840 0.0000000 0.0000000 0.0000000 0.5833100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2785600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1182900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 26607.0000000 0.0000619 -0.0000248 0.0000064 0.0000000 0.0000000 0.0000000 6298.2000000 0.0005499 -0.0002212 0.0000572 0.0000000 0.0000000 0.0000000 2045.2000000 0.0031620 -0.0012736 0.0003297 0.0000000 0.0000000 0.0000000 782.1600000 0.0137979 -0.0056179 0.0014562 0.0000000 0.0000000 0.0000000 331.6300000 0.0479812 -0.0198600 0.0051591 0.0000000 0.0000000 0.0000000 151.1100000 0.1315710 -0.0565531 0.0147617 0.0000000 0.0000000 0.0000000 72.3920000 0.2685861 -0.1209479 0.0317694 0.0000000 0.0000000 0.0000000 35.8620000 0.3683473 -0.1773098 0.0470680 0.0000000 0.0000000 0.0000000 18.1340000 0.2711363 -0.0921472 0.0223871 0.0000000 0.0000000 0.0000000 9.0430000 0.0762222 0.2187683 -0.0720254 0.0000000 0.0000000 0.0000000 4.4500000 0.0046749 0.4854670 -0.1626429 0.0000000 0.0000000 0.0000000 2.1661000 0.0012565 0.3721970 -0.1496503 0.0000000 0.0000000 0.0000000 0.9962800 -0.0002357 0.0776907 0.1064517 0.0000000 0.0000000 0.0000000 0.4544300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1940400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0789970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 4 0 1289.6000000 0.0001190 0.0000000 0.0000000 0.0000000 389.7500000 0.0011551 0.0000000 0.0000000 0.0000000 151.7600000 0.0067648 0.0000000 0.0000000 0.0000000 67.2230000 0.0273017 0.0000000 0.0000000 0.0000000 31.9130000 0.0809298 0.0000000 0.0000000 0.0000000 15.8570000 0.1794011 0.0000000 0.0000000 0.0000000 8.0545000 0.2840086 0.0000000 0.0000000 0.0000000 4.0887000 0.3266797 0.0000000 0.0000000 0.0000000 2.0556000 0.2584900 0.0000000 0.0000000 0.0000000 0.9950900 0.0000000 1.0000000 0.0000000 0.0000000 0.4231300 0.0000000 0.0000000 1.0000000 0.0000000 0.1779000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.3407000 1.0000000 0.0000000 0.8257000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.6491000 1.0000000 $ KRYPTON (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ KRYPTON (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] a 36 $ S-TYPE FUNCTIONS 21 7 0 18226108.0000000 0.0000032 -0.0000010 0.0000004 -0.0000001 0.0000000 0.0000000 0.0000000 2728802.5000000 0.0000252 -0.0000079 0.0000032 -0.0000010 0.0000000 0.0000000 0.0000000 620997.7100000 0.0001328 -0.0000418 0.0000168 -0.0000053 0.0000000 0.0000000 0.0000000 175899.5800000 0.0005607 -0.0001766 0.0000709 -0.0000226 0.0000000 0.0000000 0.0000000 57387.4970000 0.0020401 -0.0006434 0.0002582 -0.0000823 0.0000000 0.0000000 0.0000000 20717.1810000 0.0066235 -0.0020999 0.0008433 -0.0002684 0.0000000 0.0000000 0.0000000 8078.8899000 0.0194996 -0.0062453 0.0025115 -0.0008014 0.0000000 0.0000000 0.0000000 3349.5170000 0.0519364 -0.0170804 0.0068921 -0.0021937 0.0000000 0.0000000 0.0000000 1459.7812000 0.1221166 -0.0423815 0.0172220 -0.0055074 0.0000000 0.0000000 0.0000000 662.8939100 0.2383653 -0.0928679 0.0383159 -0.0122266 0.0000000 0.0000000 0.0000000 311.3921500 0.3407051 -0.1657390 0.0705438 -0.0227617 0.0000000 0.0000000 0.0000000 149.9375100 0.2792855 -0.1955088 0.0880717 -0.0283606 0.0000000 0.0000000 0.0000000 72.4982490 0.0840992 -0.0016409 0.0006328 -0.0007565 0.0000000 0.0000000 0.0000000 35.5693540 0.0025042 0.4530071 -0.2881065 0.1001365 0.0000000 0.0000000 0.0000000 17.7666330 0.0013574 0.5370751 -0.5049797 0.1815332 0.0000000 0.0000000 0.0000000 8.7123830 -0.0006591 0.1528971 -0.0267773 0.0111867 0.0000000 0.0000000 0.0000000 4.1449710 0.0002701 0.0057411 0.7098718 -0.3575843 0.0000000 0.0000000 0.0000000 1.9696490 -0.0001436 0.0017414 0.5158020 -0.4572305 0.0000000 0.0000000 0.0000000 0.6799520 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3245020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1374410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 28600.8310000 0.0000605 -0.0000246 0.0000067 0.0000000 0.0000000 0.0000000 6770.9912000 0.0005378 -0.0002192 0.0000596 0.0000000 0.0000000 0.0000000 2199.0489000 0.0030934 -0.0012628 0.0003432 0.0000000 0.0000000 0.0000000 841.1795700 0.0135150 -0.0055756 0.0015190 0.0000000 0.0000000 0.0000000 356.7663300 0.0470959 -0.0197546 0.0053881 0.0000000 0.0000000 0.0000000 162.6362000 0.1296200 -0.0564488 0.0154935 0.0000000 0.0000000 0.0000000 77.9660350 0.2661108 -0.1214923 0.0335176 0.0000000 0.0000000 0.0000000 38.6614890 0.3678058 -0.1794907 0.0501911 0.0000000 0.0000000 0.0000000 19.5767910 0.2740372 -0.0962314 0.0244550 0.0000000 0.0000000 0.0000000 9.7917610 0.0787113 0.2163190 -0.0752953 0.0000000 0.0000000 0.0000000 4.8353830 0.0049842 0.4899721 -0.1760534 0.0000000 0.0000000 0.0000000 2.3681250 0.0012267 0.3726758 -0.1570724 0.0000000 0.0000000 0.0000000 1.0899960 -0.0002448 0.0750088 0.1304579 0.0000000 0.0000000 0.0000000 0.5045880 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2184550 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0899590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 4 0 1437.7792000 0.0001108 0.0000000 0.0000000 0.0000000 434.2684600 0.0010828 0.0000000 0.0000000 0.0000000 168.9269900 0.0064065 0.0000000 0.0000000 0.0000000 74.7775350 0.0262379 0.0000000 0.0000000 0.0000000 35.5160240 0.0788235 0.0000000 0.0000000 0.0000000 17.6710510 0.1770677 0.0000000 0.0000000 0.0000000 9.0046110 0.2839622 0.0000000 0.0000000 0.0000000 4.5947730 0.3294702 0.0000000 0.0000000 0.0000000 2.3264860 0.2589001 0.0000000 0.0000000 0.0000000 1.1332470 0.0000000 1.0000000 0.0000000 0.0000000 0.4813070 0.0000000 0.0000000 1.0000000 0.0000000 0.2053000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4130000 1.0000000 0.0000000 0.9557000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.7395000 1.0000000 ergo-3.8/basis/Turbomole-QZVPP0000644000175000017500000053020013427502153013155 00000000000000$ Basis = Turbomole-QZVPP $ $ Supported Elements $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (7s) -> [4s] $ # polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 7 4 0 190.69169 0.00070815 0.00000000 0.00000000 0.00000000 28.605532 0.00546788 0.00000000 0.00000000 0.00000000 6.5095943 0.02796661 0.00000000 0.00000000 0.00000000 1.8412455 0.10764538 0.00000000 0.00000000 0.00000000 .59853725 0.00000000 1.00000000 0.00000000 0.00000000 .21397624 0.00000000 0.00000000 1.00000000 0.00000000 .08031629 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 2.2920000 1.00000000 0.00000000 0.00000000 0.8380000 0.00000000 1.00000000 0.00000000 0.2920000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.0620000 1.00000000 0.00000000 0.6620000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.3970000 1.00000000 a 2 $ HELIUM (8s) -> [4s] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 8 4 0 1144.6470809 0.00035862 0.00000000 0.00000000 0.00000000 171.64596667 0.00277254 0.00000000 0.00000000 0.00000000 39.066056254 0.01424189 0.00000000 0.00000000 0.00000000 11.051401989 0.05545735 0.00000000 0.00000000 0.00000000 3.5725574473 0.16170512 0.00000000 0.00000000 0.00000000 1.2429415962 0.00000000 0.33177884 0.00000000 0.00000000 .44807668730 0.00000000 0.00000000 0.42014033 0.00000000 .16411579128 0.00000000 0.00000000 0.00000000 0.18652273 $ P-TYPE FUNCTIONS 3 3 0 5.9940000 1.00000000 0.00000000 0.00000000 1.7450000 0.00000000 1.00000000 0.00000000 0.5600000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.2990000 1.00000000 0.00000000 1.2230000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.6800000 1.00000000 a 3 $ LITHIUM (15s,5p) -> [6s,3p] $ diffuse: R.A./F.Weigend 05/03 (d,f: roughly abs(EMP2(Li2,valence))=Max) $ (p: Huzinaga, PSD16,p25) $ S-TYPE FUNCTIONS 15 6 0 14853.977085 0.00004271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2225.2236477 0.00033235 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 504.88739008 0.00175184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.45847548 0.00734780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.315599580 0.02589984 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.655335474 0.07667068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.4331186199 0.18276076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.6027043858 0.32655434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0897245405 0.37000430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.4236595971 0.00000000 0.11120988 0.00000000 0.00000000 0.00000000 0.00000000 1.2356394990 0.00000000 0.79987336 0.00000000 0.00000000 0.00000000 0.00000000 0.4606747060 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0966171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0459154523 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0211400487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 3.2605109206 0.00865047 0.00000000 0.00000000 0.00000000 0.6500304312 0.04761412 0.00000000 0.00000000 0.00000000 0.1694167107 0.21001138 0.00000000 0.00000000 0.00000000 0.5573234377 0.00000000 1.00000000 0.00000000 0.00000000 0.2048995924 0.00000000 0.00000000 1.00000000 0.00000000 3.3270000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.2300 1.00000000 0.00000000 0.0757 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.1350 1.00000000 a 4 $ BERYLLIUM (15s) -> [7s] $ # R.A./F.Weigend 04/03 (d,f:abs(EMP2,valence)=Max, p:abs(EMP2,core+valence)=max) $ S-TYPE FUNCTIONS 15 7 0 29646.704407 0.00003794 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4428.7614354 0.00029605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1005.4701332 0.00155725 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 284.15339578 0.00653232 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 92.504356461 0.02311686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 33.311016058 0.06945852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.911553314 0.17014371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.2665497361 0.31682711 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 22.995386380 0.00000000 0.08179112 0.00000000 0.00000000 0.00000000 0.00000000 0.0 6.6236354176 0.00000000 0.80000038 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2289595003 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.9530243345 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.2465160244 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1015389532 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0415513746 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 7 4 0 14.099789445 0.00385089 0.00000000 0.00000000 0.00000000 3.1803188482 0.02415238 0.00000000 0.00000000 0.00000000 0.9048922050 0.09792693 0.00000000 0.00000000 0.00000000 0.3041158551 0.29470380 0.00000000 0.00000000 0.00000000 0.1130260666 0.00000000 1.00000000 0.00000000 0.00000000 0.0428317337 0.00000000 0.00000000 1.00000000 0.00000000 6.4000000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.3600000000 1.00000000 0.00000000 0.0900000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.29 1.0 a 5 $ BORON (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 46447.667056 0.00003839 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 6957.6889042 0.00029837 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1583.4428403 0.00156455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 448.46601009 0.00654777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 146.28639262 0.02313901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 52.784386084 0.06961580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 20.519396170 0.17119637 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 8.4185659258 0.31913192 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.510018312 0.00000000 0.07899062 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.541854005 0.00000000 0.78926384 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3.6004091387 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 1.5617023749 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.4499737078 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1807523024 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0715966963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 72.240462760 0.00086539 0.00000000 0.00000000 0.00000000 16.807707208 0.00687621 0.00000000 0.00000000 0.00000000 5.2259410747 0.03097669 0.00000000 0.00000000 0.00000000 1.8508350671 0.10432358 0.00000000 0.00000000 0.00000000 0.7220678266 0.26164138 0.00000000 0.00000000 0.00000000 0.2949101806 0.00000000 1.00000000 0.00000000 0.00000000 0.1220114184 0.00000000 0.00000000 1.00000000 0.00000000 0.0498653936 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.1100000 1.00000000 0.00000000 0.00000000 0.4020000 0.00000000 1.00000000 0.00000000 0.1450000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.8820000 1.00000000 0.00000000 0.3110000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.6730000 1.00000000 a 6 $ CARBON (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 67025.071029 0.00003874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10039.986538 0.00030108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2284.9316911 0.00157879 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 647.14122130 0.00660871 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 211.09472335 0.02336712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 76.177643862 0.07042072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 29.633839163 0.17360345 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.187785081 0.32292306 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 53.026006299 0.00000000 0.07489740 0.00000000 0.00000000 0.00000000 0.00000000 0.0 15.258502776 0.00000000 0.76136221 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.2403957464 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2905022379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.6967328301 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.2759933736 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1073988439 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 105.12555082 0.00084648 0.00000000 0.00000000 0.00000000 24.884461066 0.00662740 0.00000000 0.00000000 0.00000000 7.8637230826 0.03012039 0.00000000 0.00000000 0.00000000 2.8407001835 0.09995144 0.00000000 0.00000000 0.00000000 1.1227137335 0.23826299 0.00000000 0.00000000 0.00000000 0.4605072556 0.00000000 1.00000000 0.00000000 0.00000000 0.1893753091 0.00000000 0.00000000 1.00000000 0.00000000 0.0759837916 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.8480000 1.00000000 0.00000000 0.00000000 0.6490000 0.00000000 1.00000000 0.00000000 0.2280000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.4190000 1.00000000 0.00000000 0.4850000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.0110000 1.00000000 a 7 $ NITROGEN (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 90726.889210 0.00003926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13590.528801 0.00030513 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3092.9883781 0.00160006 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 875.99876362 0.00669829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 285.74469982 0.02369008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 103.11913417 0.07145541 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 40.128556777 0.17632775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 16.528095704 0.32677593 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 69.390960983 0.00000000 0.08005209 0.00000000 0.00000000 0.00000000 0.00000000 0.0 20.428200596 0.00000000 0.78268064 0.00000000 0.00000000 0.00000000 0.00000000 0.0 7.1292587972 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 3.1324304893 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.9875577872 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.3876572131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1490988308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 150.05742670 -0.00086216 0.00000000 0.00000000 0.00000000 35.491599483 -0.00685713 0.00000000 0.00000000 0.00000000 11.247864223 -0.03179569 0.00000000 0.00000000 0.00000000 4.0900305195 -0.10537397 0.00000000 0.00000000 0.00000000 1.6220573146 -0.24519708 0.00000000 0.00000000 0.00000000 0.6644226153 0.00000000 1.00000000 0.00000000 0.00000000 0.2709977007 0.00000000 0.00000000 1.00000000 0.00000000 0.1068874998 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.8370000 1.00000000 0.00000000 0.00000000 0.9680000 0.00000000 1.00000000 0.00000000 0.3350000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.0270000 1.00000000 0.00000000 0.6850000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.4270000 1.00000000 a 8 $ OXYGEN (15s,8p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 116506.46908 0.00004038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 17504.349724 0.00031255 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3993.4513230 0.00163415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1133.0063186 0.00682832 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 369.99569594 0.02412441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 133.62074349 0.07273021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 52.035643649 0.17934430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 21.461939313 0.33059589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 89.835051252 0.00000000 0.09646865 0.00000000 0.00000000 0.00000000 0.00000000 0.0 26.428010844 0.00000000 0.94117481 0.00000000 0.00000000 0.00000000 0.00000000 0.0 9.2822824649 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.0947728533 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.3255349078 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.5187723079 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.1977267645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 191.15255810 0.00251157 0.00000000 0.00000000 0.00000000 45.233356739 0.02003924 0.00000000 0.00000000 0.00000000 14.353465922 0.09360906 0.00000000 0.00000000 0.00000000 5.2422371832 0.30618127 0.00000000 0.00000000 0.00000000 2.0792418599 0.67810501 0.00000000 0.00000000 0.00000000 0.8428237142 0.00000000 1.00000000 0.00000000 0.00000000 0.3361769489 0.00000000 0.00000000 1.00000000 0.00000000 0.1286399797 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.7750000 1.00000000 0.00000000 0.00000000 1.3000000 0.00000000 1.00000000 0.00000000 0.4440000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.6660000 1.00000000 0.00000000 0.8590000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.8460000 1.00000000 a 9 $ FLUORINE (15s,8p) -> [7s,4p] $ polarization functions of cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 132535.97345 0.00004739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 19758.112588 0.00037070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4485.1996947 0.00194508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1273.8151020 0.00805733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 418.93831236 0.02799288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 152.55721985 0.08273512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 59.821524823 0.19854169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 24.819076932 0.34860632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 100.74446673 0.00000000 0.10505069 0.00000000 0.00000000 0.00000000 0.00000000 0.0 30.103728290 0.00000000 0.94068472 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.814283272 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.8172886770 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.6559334213 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.6489351958 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.2477810455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 4 0 240.96654114 0.00303899 0.00000000 0.00000000 0.00000000 57.020699781 0.02435774 0.00000000 0.00000000 0.00000000 18.126952120 0.11442926 0.00000000 0.00000000 0.00000000 6.6457404621 0.37064660 0.00000000 0.00000000 0.00000000 2.6375722892 0.79791552 0.00000000 0.00000000 0.00000000 1.0638217200 0.00000000 1.00000000 0.00000000 0.00000000 0.4193256275 0.00000000 0.00000000 1.00000000 0.00000000 0.1574758830 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 5.0140000 1.00000000 0.00000000 0.00000000 1.7250000 0.00000000 1.00000000 0.00000000 0.5860000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 3.5620000 1.00000000 0.00000000 1.1480000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.3760000 1.00000000 a 10 $ NEON (15s,9p) -> [7s,4p] $ polarization functions of the cc-pVQZ basis (Dunning) $ S-TYPE FUNCTIONS 15 7 0 160676.27955 0.00004739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 23953.195039 0.00037070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5437.5063711 0.00194508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1544.2741024 0.00805733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 507.88814269 0.02799288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 184.94847750 0.08273512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 72.522952039 0.19854169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 30.088713575 0.34860632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 120.68434940 0.00000000 0.10400597 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.074294857 0.00000000 0.91999989 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13.052091210 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.7974783353 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.0478626895 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.8021457199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.3054867221 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 9 4 0 498.43397466 0.00043118 0.00000000 0.00000000 0.00000000 118.14109217 0.00362064 0.00000000 0.00000000 0.00000000 38.032529735 0.01824534 0.00000000 0.00000000 0.00000000 14.183731950 0.06513304 0.00000000 0.00000000 0.00000000 5.7864190721 0.16708915 0.00000000 0.00000000 0.00000000 2.4599622160 0.29268020 0.00000000 0.00000000 0.00000000 1.0421999498 0.00000000 1.00000000 0.00000000 0.00000000 0.4298774892 0.00000000 0.00000000 1.00000000 0.00000000 0.1688970845 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 6.4710000 1.00000000 0.00000000 0.00000000 2.2130000 0.00000000 1.00000000 0.00000000 0.7470000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 4.6570000 1.00000000 0.00000000 1.5240000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.9830000 1.00000000 a 11 $ SODIUM (20s,12p) -> [9s,5p] $ na P(4d2f) $ # R.A./F.Weigend 04/03 (flat 2d1f: abs(EMP2(Na2,valence))=Max) $ # (steep 2d1f: 2s2p also correlated) $ S-TYPE FUNCTIONS 20 9 0 379852.20081 0.00002067 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 56886.006378 0.00016070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12942.701838 0.00084463 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3664.3017904 0.00355190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1194.7417499 0.01275403 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 430.98192917 0.03989546 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 167.83169424 0.10720154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 69.306669040 0.23339517 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 29.951170886 0.36333077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 13.380791097 0.30544771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 121.74011283 0.00000000 0.03614243 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 37.044143387 0.00000000 0.28820962 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 13.995422624 0.00000000 0.79337385 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.9827797428 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.4830455118 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.0452506187 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.4387564038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.0655956332 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.0305619251 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0155090640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 6 0 690.77627017 0.00037479 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 163.82806121 0.00317754 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.876460769 0.01633358 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.812270493 0.05975490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.1320378784 0.15879329 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.4969068377 0.29049363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.5117244146 0.36368131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.6447929491 0.28195867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2614582331 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1170472612 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0404947477 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0156667074 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0520000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 5.300 1.00000000 0.00000000 0.00000000 0.00000000 1.590 0.00000000 1.00000000 0.00000000 0.00000000 0.230 0.00000000 0.00000000 1.00000000 0.00000000 0.0757 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 4.270 1.00000000 0.00000000 0.135 0.00000000 1.00000000 a 12 $ MAGNESIUM (20s,12p) -> [9s,5p] $ mg P(5d2f) $ # R.A./F.Weigend 04/03 (flat 3d1f:abs(EMP2,valence)=Max) $ # (steep 2d1f:abs(EMP2,core+valence)=Max) $ S-TYPE FUNCTIONS 20 9 0 605967.78753 0.00001443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 90569.094692 0.00011250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20574.252844 0.00059265 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5818.6284865 0.00249888 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1895.6296075 0.00902308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 683.45941021 0.02857992 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 266.18219762 0.07906445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 110.11220010 0.18269338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 47.777041234 0.32157194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 21.542166149 0.35028259 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 174.12136378 0.00000000 0.02293111 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 53.484972498 0.00000000 0.19151778 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20.500213307 0.00000000 0.61155711 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 9.8056826922 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.5402989348 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.5450850046 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.6654019543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.1435543907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.0666246735 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0297726483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 7 0 893.20460829 0.00034958 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 211.78258286 0.00298119 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 68.443200537 0.01551785 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 25.727265349 0.05757866 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.606634281 0.15610308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4.5934126484 0.29230913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.0100469807 0.37219024 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.8738484154 0.27578089 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.3561507667 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.1899595436 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.0745801357 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.0292216413 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.1891479620 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.0537687552 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 5 5 0 6.930 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.650 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.052 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 5.60 1.00000000 0.00000000 0.16 0.00000000 1.00000000 a 13 $ ALUMINUM (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ Ref.: T.H. Dunning, K.A. Peterson, A.K. Wilson, JCP 114, 9244 (2001) $ S-TYPE FUNCTIONS 20 9 0 754550.78265 0.00001342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 112999.38922 0.00010433 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 25715.831759 0.00054842 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 7283.6030283 0.00230891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2376.0008796 0.00833100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 857.65468087 0.02641796 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 334.38922598 0.07344365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 138.48504731 0.17184039 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 60.150368808 0.31041980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 27.127610860 0.35669191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 225.36500065 0.00000000 0.02152204 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 69.341968124 0.00000000 0.18531780 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 26.619335712 0.00000000 0.63533181 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12.349420671 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4.5878785994 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.0571338103 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.9086454940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.2422698804 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.1124813687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0481564928 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 1489.6119522 0.00020177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 353.01399267 0.00175081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.40764069 0.00944247 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.312186111 0.03686800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.027322216 0.10892874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.9675432403 0.23265901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6090399541 0.34643587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.6456081630 0.33440810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.731187489 0.00000000 0.01782307 0.00000000 0.00000000 0.00000000 0.00000000 1.2553083630 0.00000000 -0.59991264 0.00000000 0.00000000 0.00000000 0.00000000 0.7363553428 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2468646556 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0948219718 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0362141657 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.97000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43700000 0.00000000 1.00000000 0.00000000 0.00000000 0.19500000 0.00000000 0.00000000 1.00000000 0.00000000 0.08000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.15400000 1.00000000 0.00000000 0.40100000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.35700000 1.00000000 a 14 $ SILICON (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 918070.69565 0.00001266 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 137485.25386 0.00009841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 31287.772714 0.00051731 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 8861.6105697 0.00217854 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2890.6943156 0.00786569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1043.4063979 0.02498755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 406.80160276 0.06976182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 168.48360207 0.16473363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 73.185628823 0.30285603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 32.998485420 0.36007260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 278.78751325 0.00000000 0.02018546 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 85.910228722 0.00000000 0.17720407 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 32.992604031 0.00000000 0.63587861 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 15.033693254 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.7257514773 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 2.6146521029 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.1757833152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.3543233087 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.1624833581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0683324572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 1775.8850516 0.00020187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 420.83786849 0.00175443 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.42290243 0.00950395 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.700991737 0.03732574 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.559456002 0.11085396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.5559200095 0.23756407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.3529819473 0.35295784 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0096964381 0.32885932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.418153780 0.00000000 0.02585882 0.00000000 0.00000000 0.00000000 0.00000000 1.9076417796 0.00000000 -0.59874866 0.00000000 0.00000000 0.00000000 0.00000000 0.9233722159 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3451572037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1365683476 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0529870606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.64500000 1.00000000 0.00000000 0.00000000 0.00000000 0.60800000 0.00000000 1.00000000 0.00000000 0.00000000 0.27200000 0.00000000 0.00000000 1.00000000 0.00000000 0.11300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.21200000 1.00000000 0.00000000 0.54100000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.46100000 1.00000000 a 15 $ PHOSPHORUS (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1090561.7138 0.00001214 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 163316.39461 0.00009440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 37166.607451 0.00049622 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 10526.880945 0.00209000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3433.9976028 0.00754892 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1239.5360480 0.02401042 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 483.27456199 0.06723147 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 200.16911586 0.15978670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 86.960394829 0.29735907 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 39.211283369 0.36187172 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 336.75883662 0.00000000 0.01915472 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 103.72179793 0.00000000 0.17134079 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 39.771861240 0.00000000 0.63689656 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 17.888612952 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 6.9644556879 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.2198092087 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.4669943979 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.4776543753 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.2163778924 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.0902358943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2019.6711374 0.00021359 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 478.60125090 0.00185688 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 155.14942504 0.01007069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.816356575 0.03960515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.544512785 0.11736069 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.883571061 0.24950541 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.9624791285 0.36421288 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.3002912343 0.31764127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 59.371345016 0.00000000 -0.03943292 0.00000000 0.00000000 0.00000000 0.00000000 3.0694590986 0.00000000 0.63522960 0.00000000 0.00000000 0.00000000 0.00000000 1.0634401739 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4502215216 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1826727134 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0716103338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 3.34300000 1.00000000 0.00000000 0.00000000 0.00000000 0.80700000 0.00000000 1.00000000 0.00000000 0.00000000 0.36500000 0.00000000 0.00000000 1.00000000 0.00000000 0.15400000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.28000000 1.00000000 0.00000000 0.70300000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.59700000 1.00000000 a 16 $ SULFUR (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1273410.9023 0.00001177 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 190697.83007 0.00009148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 43397.885330 0.00048090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 12291.809677 0.00202572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4009.7420824 0.00731901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1447.3531030 0.02330050 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 564.30102913 0.06538621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 233.74506243 0.15614450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 101.56402814 0.29318564 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 45.805907187 0.36287914 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 394.27281503 0.00000000 0.01875331 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 121.72249591 0.00000000 0.16870727 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 46.754125963 0.00000000 0.63806831 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 20.923008254 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 8.2685567800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 3.8629345671 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 1.7794684781 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.6106426010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.2741226945 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1132593911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2189.8930459 0.00023913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 518.94596592 0.00207720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168.19560151 0.01124242 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.745282788 0.04406993 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.597033077 0.12918779 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.774251449 0.26910820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.3534379024 0.37855929 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.4701911802 0.29692135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.120288349 0.00000000 -0.03942032 0.00000000 0.00000000 0.00000000 0.00000000 4.9523532869 0.00000000 0.64048403 0.00000000 0.00000000 0.00000000 0.00000000 1.0828262029 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4927127736 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2048345094 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.8074361572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.15900000 1.00000000 0.00000000 0.00000000 0.00000000 1.01900000 0.00000000 1.00000000 0.00000000 0.00000000 0.46400000 0.00000000 0.00000000 1.00000000 0.00000000 0.19400000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.33500000 1.00000000 0.00000000 0.86900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.68300000 1.00000000 a 17 $ CHLORINE (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1467459.0095 0.00001148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 219756.16433 0.00008923 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 50010.770301 0.00046911 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 14164.823918 0.00197624 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4620.7465525 0.00714199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1667.8991635 0.02275322 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 650.29199265 0.06395978 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 269.38037376 0.15331059 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 117.06752106 0.28986952 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 52.811766843 0.36348071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 461.42769988 0.00000000 0.01801946 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 142.12665355 0.00000000 0.16489442 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 54.437838768 0.00000000 0.63891588 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 24.160770219 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 9.7083540306 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 4.5640696733 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 2.1194744832 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.7572236539 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.3374722460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1386077515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2501.9457890 0.00024243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 592.88059285 0.00210800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 192.18089186 0.01143269 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72.875710488 0.04495670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30.436358370 0.13197476 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.490178902 0.27493639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1478071413 0.38347236 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.8450944820 0.28871944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105.39397936 0.00000000 -0.03431176 0.00000000 0.00000000 0.00000000 0.00000000 6.7369738513 0.00000000 0.64060819 0.00000000 0.00000000 0.00000000 0.00000000 1.2421095772 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5566971425 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2338780146 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0931644909 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 5.19100000 1.00000000 0.00000000 0.00000000 0.00000000 1.27600000 0.00000000 1.00000000 0.00000000 0.00000000 0.58300000 0.00000000 0.00000000 1.00000000 0.00000000 0.24300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.42300000 1.00000000 0.00000000 1.08900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.82700000 1.00000000 a 18 $ ARGON (20s,14p) -> [9s,6p] $ polarization functions for the cc-pV(Q+d)Z basis $ S-TYPE FUNCTIONS 20 9 0 1673421.9494 0.00001125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 250601.75373 0.00008743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 57030.912120 0.00045962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 16153.303915 0.00193639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5269.4109288 0.00699940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1902.0315541 0.02231207 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 741.57677159 0.06280808 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 307.20901906 0.15101141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 133.52786203 0.28713661 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 60.253381291 0.36385490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 522.02426206 0.00000000 0.01807132 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 161.51290469 0.00000000 0.16449220 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 62.126369433 0.00000000 0.63897335 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 27.590930012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 11.175528881 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 5.2959065137 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 2.4782798895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.9126209506 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.4042606755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.1656288631 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 6 0 2868.4504581 0.00024010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.71869590 0.00209048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 220.36758824 0.01136932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.620439734 0.04490198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.964322657 0.13237157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.525131784 0.27709278 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.0992979806 0.38613980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3021336602 0.28492925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 128.78765667 0.00000000 -0.03050946 0.00000000 0.00000000 0.00000000 0.00000000 8.4357867977 0.00000000 0.64101621 0.00000000 0.00000000 0.00000000 0.00000000 1.4618661855 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6465801010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2722929576 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1090518245 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 6.31500000 1.00000000 0.00000000 0.00000000 0.00000000 1.56200000 0.00000000 1.00000000 0.00000000 0.00000000 0.71500000 0.00000000 0.00000000 1.00000000 0.00000000 0.29700000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.54300000 1.00000000 0.00000000 1.32500000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.00700000 1.00000000 a 19 $ POTASSIUM (24s,18p) -> [11s,6p] $ k P(4d): # R.A./F.Weigend 04/03 (abs(EMP2)=Max) $ # core: 2d (EMP2(3s-4s,3p)), valence: 2d (EMP2(K2,valence)) $ k P(3f): # R.A./F.Weigend 04/03 (abs(EMP2)=Max) $ # core: 2f (EMP2(3s-4s,3p)), valence: 1f (EMP2(K2,valence)) $ S-TYPE FUNCTIONS 24 11 0 2022075.1391 0.00001014 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 303044.65568 0.00007878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 69013.938490 0.00041381 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 19559.244615 0.00174276 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 6383.8934901 0.00630041 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2305.3502858 0.02012535 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 899.14418101 0.05696606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 372.59500133 0.13882654 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 161.97635247 0.27132285 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 73.085553853 0.36383621 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 33.595644762 0.24724465 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 685.49855365 0.00000000 0.00443675 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 211.66163373 0.00000000 0.04250272 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 80.851405131 0.00000000 0.18467742 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 35.108667236 0.00000000 0.29353173 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 14.409437283 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 6.8697147262 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3.2121883687 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.2610484365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.6143894630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 0.00000000 0.2726437097 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1.00000000 0.00000000 0.00000000 0.00000000 0.0771730052 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 1.00000000 0.00000000 0.00000000 0.0409183976 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.0170557624 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 18 6 0 3469.6649718 0.00021340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 822.02356107 0.00186378 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 266.58406636 0.01021143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.28048161 0.04079960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42.429490761 0.12257473 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.912083912 0.26405834 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.7017779030 0.38227165 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.0854567599 0.29998812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.8667286060 0.07800727 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.544639057 0.00000000 -0.00582230 0.00000000 0.00000000 0.00000000 0.00000000 9.2098893609 0.00000000 -0.02678753 0.00000000 0.00000000 0.00000000 0.00000000 1.7232877425 0.00000000 0.30666848 0.00000000 0.00000000 0.00000000 0.00000000 0.7796930374 0.00000000 0.66927944 0.00000000 0.00000000 0.00000000 0.00000000 0.3437904786 0.00000000 0.60376469 0.00000000 0.00000000 0.00000000 0.00000000 0.1434668192 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0680000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0320000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0153000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.700 1.00000000 0.00000000 0.00000000 0.00000000 0.510 0.00000000 1.00000000 0.00000000 0.00000000 0.180 0.00000000 0.00000000 1.00000000 0.00000000 0.054 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 2.370 1.00000000 0.00000000 0.00000000 0.790 0.00000000 1.00000000 0.00000000 0.090 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (24s18p6d) / [11s6p4d] {(11)4111111111/951111/3111} $ diffuse: ca P(3f) #R.A./F. Weigend 04/03 $ S-TYPE FUNCTIONS 24 11 0 2433075.4304 0.00000916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 364160.43015 0.00071272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 82898.747637 0.00037434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 23499.730540 0.00157629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 7671.2245985 0.00570261 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2770.2330687 0.01825574 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1080.6807550 0.05190642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 448.04894531 0.12791239 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 194.92007727 0.25586635 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 88.039793338 0.36028678 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 40.645696719 0.26838462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 779.53331918 0.00000000 -0.01840301 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 241.18856300 0.00000000 -0.17649441 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 92.403869324 0.00000000 -0.77662800 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 39.786090342 0.00000000 -1.33521554 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 18.195864278 0.00000000 0.00000000 1.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 19 7 0 4064.2232796 0.00019781 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 962.91550624 0.00173075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 312.34501046 0.00952987 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 118.76056036 0.03838746 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 49.816153133 0.11679256 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 22.259679401 0.25637225 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.286094124 0.37986193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4.8606982416 0.30805761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.2525682942 0.08575600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 31.467555443 0.00000000 -0.00424415 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.657589056 0.00000000 -0.01957943 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Weigend 04/03 (abs(EMP2(3d,4s))=max) $ S-TYPE FUNCTIONS 24 11 0 3360380.0382 0.00000870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 502646.73178 0.00006779 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 114247.22867 0.00035699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 32321.972630 0.00150755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 10532.947271 0.00546644 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 3798.3004439 0.01754731 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1479.6094715 0.05010659 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 612.57405507 0.12431296 0.00000000 0.00000000 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Weigend 04/03 (abs(EMP2(3d,4s))=max) $ S-TYPE FUNCTIONS 24 11 0 3637838.6820 0.00000877 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 544864.46100 0.00006817 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 123997.55079 0.00035844 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 35116.733166 0.00151170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 11455.702298 0.00547319 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4135.9906712 0.01753943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1613.2513581 0.05000487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 668.77932380 0.12393519 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 3.9357553763 0.00000000 0.23197066 0.00000000 0.00000000 0.00000000 0.00000000 1.8181984012 0.00000000 0.48435204 0.00000000 0.00000000 0.00000000 0.00000000 0.8188153528 0.00000000 0.39159479 0.00000000 0.00000000 0.00000000 0.00000000 0.3403835919 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1500000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0630000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0270000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 5 0 200.40254535 0.00089550 0.00000000 0.00000000 0.00000000 0.00000000 59.898225773 0.00762576 0.00000000 0.00000000 0.00000000 0.00000000 22.810570167 0.03452322 0.00000000 0.00000000 0.00000000 0.00000000 9.5874142097 0.10552677 0.00000000 0.00000000 0.00000000 0.00000000 4.2933710910 0.22575378 0.00000000 0.00000000 0.00000000 0.00000000 1.9537618373 0.32766534 0.00000000 0.00000000 0.00000000 0.00000000 0.8737887360 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3759774890 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1481154759 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 4.3530 1.00000000 0.00000000 0.00000000 0.00000000 1.3260 0.00000000 1.00000000 0.00000000 0.00000000 0.4080 0.00000000 0.00000000 1.00000000 0.00000000 0.1255 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 3.316 1.00000000 0.00000000 0.929 1.00000000 0.00000000 a 26 $ IRON (24s18p10d) / [11s6p5d] $ Diffuse: f,g: F. Weigend 04/03 (abs(EMP2(3d,4s))=max) $ diff.1f F. Weigend 09/03 (down. ext. from 3f) $ S-TYPE FUNCTIONS 24 11 0 4313154.4338 0.00000867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 645875.08253 0.00006742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 146981.87698 0.00035449 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 41630.615044 0.00149483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 13580.620109 0.00541367 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 4902.0620613 0.01736246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1911.2900837 0.04956657 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 791.99837852 0.12309090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 344.54799181 0.24936706 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 155.78722730 0.35858415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 72.179380315 0.27738222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1417.9125091 0.00000000 0.00748716 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 439.23184195 0.00000000 0.07333758 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 168.51006820 0.00000000 0.33383144 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 72.776269412 0.00000000 0.62022525 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 32.752961774 0.00000000 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0.00000000 0.00000000 0.9474800461 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4034648883 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1568741473 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0620000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 5.1030 1.00000000 0.00000000 0.00000000 0.00000000 1.5980 0.00000000 1.00000000 0.00000000 0.00000000 0.5050 0.00000000 0.00000000 1.00000000 0.00000000 0.1596 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 3.975 1.00000000 0.00000000 1.139 0.00000000 1.00000000 a 27 $ COBALT (24s18p10d) / [11s6p5d] $ Diffuse: f,g: F. Weigend 04/03 (abs(EMP2(3d,4s))=max) $ diff.1f F. Weigend 09/03 (down. ext. from 3f) $ S-TYPE FUNCTIONS 24 11 0 4658206.5032 0.00000866 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 697560.87453 0.00006734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 158759.87124 0.00035399 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 44969.099379 0.00149264 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 14670.714247 0.00540531 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 5295.8947250 0.01733523 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2065.0581167 0.04948664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 855.90627750 0.12289352 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 372.48747255 0.24903230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 168.50576608 0.35838320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 78.128761566 0.27777974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1534.5149885 0.00000000 0.00744644 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 475.52976096 0.00000000 0.07299360 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 182.54836839 0.00000000 0.33243105 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 78.916467177 0.00000000 0.61900490 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 35.500865522 0.00000000 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0.00000000 0.00000000 0.00000000 4.8562258878 0.00000000 0.29163333 0.00000000 0.00000000 0.00000000 0.00000000 2.2480916102 0.00000000 0.60629408 0.00000000 0.00000000 0.00000000 0.00000000 1.0114285977 0.00000000 0.49057440 0.00000000 0.00000000 0.00000000 0.00000000 0.4191990546 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1750000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0730000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0300000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 10 5 0 237.58450966 0.00097593 0.00000000 0.00000000 0.00000000 0.00000000 71.086896302 0.00834326 0.00000000 0.00000000 0.00000000 0.00000000 27.119080683 0.03795847 0.00000000 0.00000000 0.00000000 0.00000000 11.448239054 0.11522936 0.00000000 0.00000000 0.00000000 0.00000000 5.1391806672 0.23843468 0.00000000 0.00000000 0.00000000 0.00000000 2.3323492099 0.33205700 0.00000000 0.00000000 0.00000000 0.00000000 1.0338662062 0.00000000 0.33276836 0.00000000 0.00000000 0.00000000 0.4378514629 0.00000000 0.00000000 0.22769291 0.00000000 0.00000000 0.1689500495 0.00000000 0.00000000 0.00000000 0.07463413 0.00000000 0.0660000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 5.975 1.00000000 0.00000000 0.00000000 0.00000000 1.903 0.00000000 1.00000000 0.00000000 0.00000000 0.594 0.00000000 0.00000000 1.00000000 0.00000000 0.1854 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 4.635 1.00000000 0.00000000 1.349 0.00000000 1.00000000 a 28 $ NICKEL (24s18p10d) / [11s6p5d] $ Diffuse: f,g: F. Weigend 04/03 (abs(EMP2(3d,4s))=max) $ diff.1f F. Weigend 09/03 (down. ext. from 3f) $ S-TYPE FUNCTIONS 24 11 0 5037649.9532 0.00000861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 754246.39418 0.00006694 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 171644.16010 0.00035191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 48617.230286 0.00148391 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 15860.961795 0.00537363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 5726.0018653 0.01723338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 2232.9547317 0.04921148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 925.49649101 0.12232505 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 402.75336913 0.24829252 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 182.19422856 0.35825476 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 84.494109788 0.27881866 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1678.0564586 0.00000000 0.00824629 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 519.21358326 0.00000000 0.08150594 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 198.95881607 0.00000000 0.37495728 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 85.901180703 0.00000000 0.70841744 0.00000000 0.00000000 0.00000000 0.00000000 0.0 0.00000000 0.00000000 0.00000000 0.00000000 38.435760123 0.00000000 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0.04709009 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 162.71174351 0.12960370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 78.004264994 0.26607436 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 38.682579997 0.36775851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 19.589158685 0.27406904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 9.7990863417 0.07877335 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 261.37786869 0.00000000 -0.00163972 0.00000000 0.00000000 0.00000000 0.00000000 0.0 100.09932146 0.00000000 -0.01203480 0.00000000 0.00000000 0.00000000 0.00000000 0.0 44.012139363 0.00000000 -0.03489149 0.00000000 0.00000000 0.00000000 0.00000000 0.0 10.854010739 0.00000000 0.25212651 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5.4351930182 0.00000000 0.57400782 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2.7062805542 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 1.3195633408 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4.539318368 0.00000000 1.00000000 0.0000000 0.0000000 0.955700000 0.00000000 0.00000000 1.0000000 0.0000000 0.413000000 0.00000000 0.00000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.73950000 1.00000000 $END OF BASIS ergo-3.8/basis/Huz-III0000755000175000017500000003351513427502153011457 00000000000000$Basis = HIII $Elements supported $H C N O F P S $ $ REFERENCE $ a 1 $ HYDROGEN (6s,2p) -> [4s,2p] $ S-TYPE FUNCTIONS 6 4 0 68.1600000 0.00255000 0.00000000 0.00000000 0.00000000 10.2465000 0.01938000 0.00000000 0.00000000 0.00000000 2.3464800 0.09280000 0.00000000 0.00000000 0.00000000 0.6733200 0.00000000 1.00000000 0.00000000 0.00000000 0.2246600 0.00000000 0.00000000 1.00000000 0.00000000 0.0822170 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 1.30000000 1.00000000 0.000000000 0.33000000 0.00000000 1.000000000 a 6 $ CARBON (11s,7p,2d) -> [7s,6p,2d] $ S-TYPE FUNCTIONS 11 7 0 16371.07400000 0.000226418 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2426.99250000 0.001784468 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 544.54418000 0.009490157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 150.80487000 0.039660515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.70814300 0.131340260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.45724100 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.08455780 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.38246310 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.66198660 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.24698997 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09498730 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 6 0 40.79042300 0.004096975 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.50346330 0.027584766 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.94083570 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.07511150 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.42670240 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.17481926 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07113054 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.40000000 1.000000000 0.00000000 0.35000000 0.000000000 1.00000000 a 7 $ NITROGEN (11s,7p,2d) -> [7s,6p,2d] $ S-TYPE FUNCTIONS 11 7 0 23274.85700000 0.000215213 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3468.18300000 0.001692144 0.0 0.0 0.0 0.0 0.0 0.0 777.98843000 0.008994065 0.0 0.0 0.0 0.0 0.0 0.0 215.71976000 0.037730386 0.0 0.0 0.0 0.0 0.0 0.0 68.07803100 0.126671100 0.0 0.0 0.0 0.0 0.0 0.0 23.42439700 0.000000000 1.0 0.0 0.0 0.0 0.0 0.0 8.66937660 0.000000000 0.0 1.0 0.0 0.0 0.0 0.0 3.42175330 0.000000000 0.0 0.0 1.0 0.0 0.0 0.0 0.93125652 0.000000000 0.0 0.0 0.0 1.0 0.0 0.0 0.34656886 0.000000000 0.0 0.0 0.0 0.0 1.0 0.0 0.13311530 0.000000000 0.0 0.0 0.0 0.0 0.0 1.0 $ P-TYPE FUNCTIONS 7 6 0 60.31724000 0.003976577 0.00 0.00 0.00 0.00 0.00 14.10081100 0.027641966 0.00 0.00 0.00 0.00 0.00 4.38771790 0.000000000 1.00 0.00 0.00 0.00 0.00 1.60827170 0.000000000 0.00 1.00 0.00 0.00 0.00 0.63885442 0.000000000 0.00 0.00 1.00 0.00 0.00 0.26035829 0.000000000 0.00 0.00 0.00 1.00 0.00 0.10396545 0.000000000 0.00 0.00 0.00 0.00 1.00 $ D-TYPE FUNCTIONS 2 2 0 1.4000 1.000 0.000 0.3500 0.000 1.000 a 8 $ OXYGEN (11s,7p,2d) -> [7s,6p,2d] $ S-TYPE FUNCTIONS 11 7 0 30664.50300000 0.000214139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 4573.20140000 0.001677982 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1029.55240000 0.008881474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 285.90474000 0.037281336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 90.36965300 0.125188670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 31.21957800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 11.60776600 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.59275950 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.27117160 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.47214017 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17896534 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 $ P-TYPE FUNCTIONS 7 6 0 78.70294300 0.004241602 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.40926100 0.029868457 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.75308350 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.11071140 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.83712087 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33907630 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13226310 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.4000 1.0 0.0 0.3500 0.0 1.0 a 9 $ FLUORINE (11s,7p,2d) -> [7s,6p,2d] $ S-TYPE FUNCTIONS 11 7 0 37736.00000000 0.000218249 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 5867.07910000 0.001633222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 1332.46790000 0.008681782 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 369.44060000 0.036543393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 116.84300000 0.123109630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 40.34877000 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 14.96627000 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.87592950 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.65333520 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.61083583 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.23328922 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 7 6 0 102.26192000 0.004273232 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.93838100 0.030534308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.52059140 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.77245660 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.10005140 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.44677512 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17187009 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.4000 1.0 0.0 0.3500 0.0 1.0 a 15 $ PHOSPHORUS (12s,8p,3d) -> [8s,7p,3d] $ S-TYPE FUNCTIONS 12 8 0 77492.39800000 0.00032906 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 11605.79400000 0.00255174 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 2645.96280000 0.01313011 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 753.97763000 0.05189690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 248.75403000 0.15794319 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 91.15662300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 36.22561800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 15.21115500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.71394850 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.78254320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.34271273 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.12471095 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 7 0 447.03882000 0.00282929 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 108.29827000 0.02130874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 34.76738800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 12.58337900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 4.69885490 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 1.75275990 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.42209549 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.12532092 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 3 3 0 3.2000 1.00000000 0.0000000 0.0 0.8000 0.00000000 1.0000000 0.0 0.2000 0.00000000 0.0000000 1.0 a 16 $ SULFUR (12s,8p,3d) -> [8s,7p,3d] $ S-TYPE FUNCTIONS 12 8 0 94181.10000000 0.000305571 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 13921.80000000 0.002401035 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 3168.04000000 0.012354308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 901.84300000 0.049099148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 296.95400000 0.150990180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 108.66900000 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 43.15790000 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 18.11680000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.57096000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.14287000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.43438900 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.15709300 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ P-TYPE FUNCTIONS 8 7 0 532.03127000 0.002735071 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 126.63701000 0.021604760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 39.75234800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0 14.14024300 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0 5.26069100 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0 2.00635500 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0 0.51597093 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0 0.14946546 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0 $ D-TYPE FUNCTIONS 3 3 0 3.2000 1.00000000 0.0000000 0.0 0.8000 0.00000000 1.0000000 0.0 0.2000 0.00000000 0.0000000 1.0 ergo-3.8/basis/hybrid-guess-basis0000755000175000017500000026705413427502153014014 00000000000000$ Basis = hybrid-guess-basis $ This is STO-2G for H and C, 3-21G for all the rest. $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn $ Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Rh Rh Pd Ag Cd In Sn Sb Te I Xe Cs $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) $ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, $ J. Am. Chem. Soc. 104, 2797 (1983). $ K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). $ Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). $ Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. $ E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) $ a 1 $ HYDROGEN (2S) -> [1S] $ S-TYPE FUNCTIONS 2 1 0 1.3097564 0.43012850 0.2331360 0.67891353 A 2 $ HELIUM (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 13.6267000 0.17523000 0.00000000 1.9993500 0.89348300 0.00000000 0.3829930 0.00000000 1.00000000 A 3 $ LITHIUM (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 36.8382000 0.06966860 0.00000000 0.00000000 5.4817200 0.38134600 0.00000000 0.00000000 1.1132700 0.68170200 0.00000000 0.00000000 0.5402050 0.00000000 -0.26312700 0.00000000 0.1022550 0.00000000 1.14339000 0.00000000 0.0285650 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 0.5402050 0.16154600 0.00000000 0.1022550 0.91566300 0.00000000 0.0285650 0.00000000 1.00000000 A 4 $ BERYLLIUM (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 71.8876000 0.06442630 0.00000000 0.00000000 10.7289000 0.36609600 0.00000000 0.00000000 2.2220500 0.69593400 0.00000000 0.00000000 1.2954800 0.00000000 -0.42106400 0.00000000 0.2688810 0.00000000 1.22407000 0.00000000 0.0773500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 1.2954800 0.20513200 0.00000000 0.2688810 0.88252800 0.00000000 0.0773500 0.00000000 1.00000000 A 5 $ BORON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 116.4340000 0.06296050 0.00000000 0.00000000 17.4314000 0.36330400 0.00000000 0.00000000 3.6801600 0.69725500 0.00000000 0.00000000 2.2818700 0.00000000 -0.36866200 0.00000000 0.4652480 0.00000000 1.19944000 0.00000000 0.1243280 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 2.2818700 0.23115200 0.00000000 0.4652480 0.86676400 0.00000000 0.1243280 0.00000000 1.00000000 a 6 $ CARBON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 27.3850330 0.43012850 0.00000000 4.8745221 0.67891353 0.00000000 1.1367482 0.00000000 0.04947177 0.2883094 0.00000000 0.96378241 $ P-TYPE FUNCTIONS 2 1 0 1.1367482 0.51154071 0.2883094 0.61281990 A 7 $ NITROGEN (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 242.7660000 0.05986570 0.00000000 0.00000000 36.4851000 0.35295500 0.00000000 0.00000000 7.8144900 0.70651300 0.00000000 0.00000000 5.4252200 0.00000000 -0.41330100 0.00000000 1.1491500 0.00000000 1.22442000 0.00000000 0.2832050 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 5.4252200 0.23797200 0.00000000 1.1491500 0.85895300 0.00000000 0.2832050 0.00000000 1.00000000 A 8 $ OXYGEN (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 322.0370000 0.05923940 0.00000000 0.00000000 48.4308000 0.35150000 0.00000000 0.00000000 10.4206000 0.70765800 0.00000000 0.00000000 7.4029400 0.00000000 -0.40445300 0.00000000 1.5762000 0.00000000 1.22156000 0.00000000 0.3736840 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 7.4029400 0.24458600 0.00000000 1.5762000 0.85395500 0.00000000 0.3736840 0.00000000 1.00000000 A 9 $ FLUORINE (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 413.8010000 0.05854830 0.00000000 0.00000000 62.2446000 0.34930800 0.00000000 0.00000000 13.4340000 0.70963200 0.00000000 0.00000000 9.7775900 0.00000000 -0.40732700 0.00000000 2.0861700 0.00000000 1.22314000 0.00000000 0.4823830 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 9.7775900 0.24668000 0.00000000 2.0861700 0.85232100 0.00000000 0.4823830 0.00000000 1.00000000 A 10 $ NEON (6s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 6 3 0 515.7240000 0.05814300 0.00000000 0.00000000 77.6538000 0.34795100 0.00000000 0.00000000 16.8136000 0.71071400 0.00000000 0.00000000 12.4830000 0.00000000 -0.40992200 0.00000000 2.6645100 0.00000000 1.22431000 0.00000000 0.6062500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 12.4830000 0.24746000 0.00000000 2.6645100 0.85174300 0.00000000 0.6062500 0.00000000 1.00000000 A 11 $ SODIUM (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 547.6130000 0.06749110 0.00000000 0.00000000 0.00000000 82.0678000 0.39350500 0.00000000 0.00000000 0.00000000 17.6917000 0.66560500 0.00000000 0.00000000 0.00000000 17.5407000 0.00000000 -0.11193700 0.00000000 0.00000000 3.7939800 0.00000000 0.25465400 0.00000000 0.00000000 0.9064410 0.00000000 0.84441700 0.00000000 0.00000000 0.5018240 0.00000000 0.00000000 -0.21966000 0.00000000 0.0609458 0.00000000 0.00000000 1.08912000 0.00000000 0.0244349 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 17.5407000 0.12823300 0.00000000 0.00000000 3.7939800 0.47153300 0.00000000 0.00000000 0.9064410 0.60427300 0.00000000 0.00000000 0.5018240 0.00000000 0.00906650 0.00000000 0.0609458 0.00000000 0.99720200 0.00000000 0.0244349 0.00000000 0.00000000 1.00000000 A 12 $ MAGNESIUM (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 652.8410000 0.06759820 0.00000000 0.00000000 0.00000000 98.3805000 0.39177800 0.00000000 0.00000000 0.00000000 21.2996000 0.66666100 0.00000000 0.00000000 0.00000000 23.3727000 0.00000000 -0.11024600 0.00000000 0.00000000 5.1995300 0.00000000 0.18411900 0.00000000 0.00000000 1.3150800 0.00000000 0.89639900 0.00000000 0.00000000 0.6113490 0.00000000 0.00000000 -0.36110100 0.00000000 0.1418410 0.00000000 0.00000000 1.21505000 0.00000000 0.0464011 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 23.3727000 0.12101400 0.00000000 0.00000000 5.1995300 0.46281000 0.00000000 0.00000000 1.3150800 0.60690700 0.00000000 0.00000000 0.6113490 0.00000000 0.02426330 0.00000000 0.1418410 0.00000000 0.98667300 0.00000000 0.0464011 0.00000000 0.00000000 1.00000000 A 13 $ ALUMINUM (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 775.7370000 0.06683470 0.00000000 0.00000000 0.00000000 116.9520000 0.38906100 0.00000000 0.00000000 0.00000000 25.3326000 0.66946800 0.00000000 0.00000000 0.00000000 29.4796000 0.00000000 -0.10790200 0.00000000 0.00000000 6.6331400 0.00000000 0.14624500 0.00000000 0.00000000 1.7267500 0.00000000 0.92373000 0.00000000 0.00000000 0.9461600 0.00000000 0.00000000 -0.32032700 0.00000000 0.2025060 0.00000000 0.00000000 1.18412000 0.00000000 0.0639088 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 29.4796000 0.11757400 0.00000000 0.00000000 6.6331400 0.46117400 0.00000000 0.00000000 1.7267500 0.60553500 0.00000000 0.00000000 0.9461600 0.00000000 0.05193830 0.00000000 0.2025060 0.00000000 0.97266000 0.00000000 0.0639088 0.00000000 0.00000000 1.00000000 A 14 $ SILICON (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 910.6550000 0.06608230 0.00000000 0.00000000 0.00000000 137.3360000 0.38622900 0.00000000 0.00000000 0.00000000 29.7601000 0.67238000 0.00000000 0.00000000 0.00000000 36.6716000 0.00000000 -0.10451100 0.00000000 0.00000000 8.3172900 0.00000000 0.10741000 0.00000000 0.00000000 2.2164500 0.00000000 0.95144600 0.00000000 0.00000000 1.0791300 0.00000000 0.00000000 -0.37610800 0.00000000 0.3024220 0.00000000 0.00000000 1.25165000 0.00000000 0.0933392 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 36.6716000 0.11335500 0.00000000 0.00000000 8.3172900 0.45757800 0.00000000 0.00000000 2.2164500 0.60742700 0.00000000 0.00000000 1.0791300 0.00000000 0.06710300 0.00000000 0.3024220 0.00000000 0.95688300 0.00000000 0.0933392 0.00000000 0.00000000 1.00000000 A 15 $ PHOSPHORUS (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1054.9000000 0.06554100 0.00000000 0.00000000 0.00000000 159.1950000 0.38403600 0.00000000 0.00000000 0.00000000 34.5304000 0.67454100 0.00000000 0.00000000 0.00000000 44.2866000 0.00000000 -0.10213000 0.00000000 0.00000000 10.1019000 0.00000000 0.08159200 0.00000000 0.00000000 2.7399700 0.00000000 0.96978800 0.00000000 0.00000000 1.2186500 0.00000000 0.00000000 -0.37149500 0.00000000 0.3955460 0.00000000 0.00000000 1.27099000 0.00000000 0.1228110 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 44.2866000 0.11085100 0.00000000 0.00000000 10.1019000 0.45649500 0.00000000 0.00000000 2.7399700 0.60693600 0.00000000 0.00000000 1.2186500 0.00000000 0.09158200 0.00000000 0.3955460 0.00000000 0.93492400 0.00000000 0.1228110 0.00000000 0.00000000 1.00000000 A 16 $ SULFUR (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1210.6200000 0.06500700 0.00000000 0.00000000 0.00000000 182.7470000 0.38204000 0.00000000 0.00000000 0.00000000 39.6673000 0.67654500 0.00000000 0.00000000 0.00000000 52.2236000 0.00000000 -0.10031000 0.00000000 0.00000000 11.9629000 0.00000000 0.06508800 0.00000000 0.00000000 3.2891100 0.00000000 0.98145500 0.00000000 0.00000000 1.2238400 0.00000000 0.00000000 -0.28608900 0.00000000 0.4573030 0.00000000 0.00000000 1.22806000 0.00000000 0.1422690 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 52.2236000 0.10964600 0.00000000 0.00000000 11.9629000 0.45764900 0.00000000 0.00000000 3.2891100 0.60426100 0.00000000 0.00000000 1.2238400 0.00000000 0.16477700 0.00000000 0.4573030 0.00000000 0.87085500 0.00000000 0.1422690 0.00000000 0.00000000 1.00000000 A 17 $ CHLORINE (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1376.4000000 0.06458270 0.00000000 0.00000000 0.00000000 207.8570000 0.38036300 0.00000000 0.00000000 0.00000000 45.1554000 0.67819000 0.00000000 0.00000000 0.00000000 60.8014000 0.00000000 -0.09876390 0.00000000 0.00000000 13.9765000 0.00000000 0.05113380 0.00000000 0.00000000 3.8871000 0.00000000 0.99133700 0.00000000 0.00000000 1.3529900 0.00000000 0.00000000 -0.22240100 0.00000000 0.5269550 0.00000000 0.00000000 1.18252000 0.00000000 0.1667140 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 60.8014000 0.10859800 0.00000000 0.00000000 13.9765000 0.45868200 0.00000000 0.00000000 3.8871000 0.60196200 0.00000000 0.00000000 1.3529900 0.00000000 0.21921600 0.00000000 0.5269550 0.00000000 0.82232100 0.00000000 0.1667140 0.00000000 0.00000000 1.00000000 A 18 $ ARGON (9s,6p) -> [4s,3p] $ S-TYPE FUNCTIONS 9 4 0 1553.7100000 0.06417070 0.00000000 0.00000000 0.00000000 234.6780000 0.37879700 0.00000000 0.00000000 0.00000000 51.0121000 0.67975200 0.00000000 0.00000000 0.00000000 70.0453000 0.00000000 -0.09746610 0.00000000 0.00000000 16.1473000 0.00000000 0.03905690 0.00000000 0.00000000 4.5349200 0.00000000 0.99991600 0.00000000 0.00000000 1.5420900 0.00000000 0.00000000 -0.17686600 0.00000000 0.6072670 0.00000000 0.00000000 1.14690000 0.00000000 0.1953730 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 70.0453000 0.10761900 0.00000000 0.00000000 16.1473000 0.45957600 0.00000000 0.00000000 4.5349200 0.60004100 0.00000000 0.00000000 1.5420900 0.00000000 0.25568700 0.00000000 0.6072670 0.00000000 0.78984200 0.00000000 0.1953730 0.00000000 0.00000000 1.00000000 A 19 $ POTASSIUM (12s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 12 5 0 1721.1755000 0.06487470 0.00000000 0.00000000 0.00000000 0.00000000 260.0163300 0.38085930 0.00000000 0.00000000 0.00000000 0.00000000 56.6245540 0.67736810 0.00000000 0.00000000 0.00000000 0.00000000 71.5572000 0.00000000 -0.10934290 0.00000000 0.00000000 0.00000000 15.4389400 0.00000000 0.11306400 0.00000000 0.00000000 0.00000000 4.4745510 0.00000000 0.94625750 0.00000000 0.00000000 0.00000000 4.1212750 0.00000000 0.00000000 -0.26997300 0.00000000 0.00000000 1.1886210 0.00000000 0.00000000 0.36463230 0.00000000 0.00000000 0.3756740 0.00000000 0.00000000 0.81075330 0.00000000 0.00000000 0.2445770 0.00000000 0.00000000 0.00000000 -0.26882500 0.00000000 0.0389720 0.00000000 0.00000000 0.00000000 1.12898300 0.00000000 0.0160630 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 71.5572000 0.13396540 0.00000000 0.00000000 0.00000000 15.4389400 0.53026730 0.00000000 0.00000000 0.00000000 4.4745510 0.51179920 0.00000000 0.00000000 0.00000000 4.1212750 0.00000000 0.01994922 0.00000000 0.00000000 1.1886210 0.00000000 0.43402130 0.00000000 0.00000000 0.3756740 0.00000000 0.64532260 0.00000000 0.00000000 0.2445770 0.00000000 0.00000000 0.00030810 0.00000000 0.0389720 0.00000000 0.00000000 0.99987870 0.00000000 0.0160630 0.00000000 0.00000000 0.00000000 1.00000000 A 20 $ CALCIUM (12s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 12 5 0 1915.4348000 0.06462400 0.00000000 0.00000000 0.00000000 0.00000000 289.5332400 0.37983800 0.00000000 0.00000000 0.00000000 0.00000000 63.1063520 0.67832900 0.00000000 0.00000000 0.00000000 0.00000000 80.3974400 0.00000000 -0.10930300 0.00000000 0.00000000 0.00000000 17.3307500 0.00000000 0.10890000 0.00000000 0.00000000 0.00000000 5.0836240 0.00000000 0.94927700 0.00000000 0.00000000 0.00000000 4.7822290 0.00000000 0.00000000 -0.28160700 0.00000000 0.00000000 1.4625580 0.00000000 0.00000000 0.34105100 0.00000000 0.00000000 0.4792230 0.00000000 0.00000000 0.83810400 0.00000000 0.00000000 0.4396820 0.00000000 0.00000000 0.00000000 -0.26970500 0.00000000 0.0591300 0.00000000 0.00000000 0.00000000 1.11329300 0.00000000 0.0238970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 80.3974400 0.13543300 0.00000000 0.00000000 0.00000000 17.3307500 0.53722200 0.00000000 0.00000000 0.00000000 5.0836240 0.50180400 0.00000000 0.00000000 0.00000000 4.7822290 0.00000000 0.01900900 0.00000000 0.00000000 1.4625580 0.00000000 0.43603800 0.00000000 0.00000000 0.4792230 0.00000000 0.63867100 0.00000000 0.00000000 0.4396820 0.00000000 0.00000000 0.00030800 0.00000000 0.0591300 0.00000000 0.00000000 0.99989600 0.00000000 0.0238970 0.00000000 0.00000000 0.00000000 1.00000000 A 21 $ SCANDIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2119.8870000 0.06442100 0.00000000 0.00000000 0.00000000 0.00000000 320.4299000 0.37916000 0.00000000 0.00000000 0.00000000 0.00000000 69.8989300 0.67896300 0.00000000 0.00000000 0.00000000 0.00000000 89.7645000 0.00000000 -0.10938400 0.00000000 0.00000000 0.00000000 19.3851000 0.00000000 0.10507000 0.00000000 0.00000000 0.00000000 5.7314230 0.00000000 0.95220500 0.00000000 0.00000000 0.00000000 5.4919380 0.00000000 0.00000000 -0.28521100 0.00000000 0.00000000 1.7437420 0.00000000 0.00000000 0.32415500 0.00000000 0.00000000 0.5662270 0.00000000 0.00000000 0.85659200 0.00000000 0.00000000 0.5168020 0.00000000 0.00000000 0.00000000 -0.26267800 0.00000000 0.0672140 0.00000000 0.00000000 0.00000000 1.10807900 0.00000000 0.0259850 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 89.7645000 0.13632800 0.00000000 0.00000000 0.00000000 19.3851000 0.54186000 0.00000000 0.00000000 0.00000000 5.7314230 0.49505500 0.00000000 0.00000000 0.00000000 5.4919380 0.00000000 0.01761400 0.00000000 0.00000000 1.7437420 0.00000000 0.43364500 0.00000000 0.00000000 0.5662270 0.00000000 0.64255100 0.00000000 0.00000000 0.5168020 0.00000000 0.00000000 0.00032700 0.00000000 0.0672140 0.00000000 0.00000000 0.99989300 0.00000000 0.0259850 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 5.7222150 0.26523600 0.00000000 1.3608490 0.85586100 0.00000000 0.3226520 0.00000000 1.00000000 A 22 $ TITANIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2335.0200000 0.06421700 0.00000000 0.00000000 0.00000000 0.00000000 353.0441000 0.37841200 0.00000000 0.00000000 0.00000000 0.00000000 77.0584500 0.67968100 0.00000000 0.00000000 0.00000000 0.00000000 99.5738700 0.00000000 -0.10947200 0.00000000 0.00000000 0.00000000 21.5467100 0.00000000 0.10194300 0.00000000 0.00000000 0.00000000 6.4139650 0.00000000 0.95462200 0.00000000 0.00000000 0.00000000 6.2382790 0.00000000 0.00000000 -0.28613700 0.00000000 0.00000000 1.9961080 0.00000000 0.00000000 0.32182800 0.00000000 0.00000000 0.6464900 0.00000000 0.00000000 0.85955100 0.00000000 0.00000000 0.5732850 0.00000000 0.00000000 0.00000000 -0.24245000 0.00000000 0.0731190 0.00000000 0.00000000 0.00000000 1.10007500 0.00000000 0.0265380 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 99.5738700 0.13729700 0.00000000 0.00000000 0.00000000 21.5467100 0.54587500 0.00000000 0.00000000 0.00000000 6.4139650 0.48906800 0.00000000 0.00000000 0.00000000 6.2382790 0.00000000 0.01923700 0.00000000 0.00000000 1.9961080 0.00000000 0.44044200 0.00000000 0.00000000 0.6464900 0.00000000 0.63562000 0.00000000 0.00000000 0.5732850 0.00000000 0.00000000 0.00029200 0.00000000 0.0731190 0.00000000 0.00000000 0.99990700 0.00000000 0.0265380 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 7.0836660 0.26292100 0.00000000 1.7096340 0.85577200 0.00000000 0.4141230 0.00000000 1.00000000 A 23 $ VANADIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2563.8770000 0.06394800 0.00000000 0.00000000 0.00000000 0.00000000 387.5340000 0.37759400 0.00000000 0.00000000 0.00000000 0.00000000 84.5982300 0.68054200 0.00000000 0.00000000 0.00000000 0.00000000 109.7938000 0.00000000 -0.10983600 0.00000000 0.00000000 0.00000000 23.7692100 0.00000000 0.10070700 0.00000000 0.00000000 0.00000000 7.1229610 0.00000000 0.95563300 0.00000000 0.00000000 0.00000000 6.9812040 0.00000000 0.00000000 -0.28845900 0.00000000 0.00000000 2.2198390 0.00000000 0.00000000 0.33643600 0.00000000 0.00000000 0.7198030 0.00000000 0.00000000 0.84819000 0.00000000 0.00000000 0.6312620 0.00000000 0.00000000 0.00000000 -0.23649000 0.00000000 0.0800620 0.00000000 0.00000000 0.00000000 1.09772100 0.00000000 0.0288650 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 109.7938000 0.13842100 0.00000000 0.00000000 0.00000000 23.7692100 0.55048900 0.00000000 0.00000000 0.00000000 7.1229610 0.48241700 0.00000000 0.00000000 0.00000000 6.9812040 0.00000000 0.02182100 0.00000000 0.00000000 2.2198390 0.00000000 0.45676200 0.00000000 0.00000000 0.7198030 0.00000000 0.61867500 0.00000000 0.00000000 0.6312620 0.00000000 0.00000000 0.00019000 0.00000000 0.0800620 0.00000000 0.00000000 0.99994000 0.00000000 0.0288650 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 8.3429170 0.26406200 0.00000000 2.0329440 0.85396600 0.00000000 0.4957120 0.00000000 1.00000000 A 24 $ CHROMIUM (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 2798.2940000 0.06382400 0.00000000 0.00000000 0.00000000 0.00000000 423.1370000 0.37708400 0.00000000 0.00000000 0.00000000 0.00000000 92.4388600 0.68098900 0.00000000 0.00000000 0.00000000 0.00000000 120.2806000 0.00000000 -0.11777900 0.00000000 0.00000000 0.00000000 26.0372700 0.00000000 0.10143100 0.00000000 0.00000000 0.00000000 7.8441720 0.00000000 0.95719800 0.00000000 0.00000000 0.00000000 7.7932760 0.00000000 0.00000000 -0.28885700 0.00000000 0.00000000 2.4971960 0.00000000 0.00000000 0.33511500 0.00000000 0.00000000 0.8051420 0.00000000 0.00000000 0.85024800 0.00000000 0.00000000 0.7039210 0.00000000 0.00000000 0.00000000 -0.23225100 0.00000000 0.0861620 0.00000000 0.00000000 0.00000000 1.09367100 0.00000000 0.0321990 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 120.2806000 0.13987800 0.00000000 0.00000000 0.00000000 26.0372700 0.55598300 0.00000000 0.00000000 0.00000000 7.8441720 0.47481800 0.00000000 0.00000000 0.00000000 7.7932760 0.00000000 0.02218500 0.00000000 0.00000000 2.4971960 0.00000000 0.46162500 0.00000000 0.00000000 0.8051420 0.00000000 0.61453900 0.00000000 0.00000000 0.7039210 0.00000000 0.00000000 0.00018000 0.00000000 0.0861620 0.00000000 0.00000000 0.99994500 0.00000000 0.0321990 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 9.6253390 0.26559600 0.00000000 2.3622640 0.85215600 0.00000000 0.5770940 0.00000000 1.00000000 A 25 $ MANGANESE (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3041.6860000 0.06374500 0.00000000 0.00000000 0.00000000 0.00000000 460.0901000 0.37674900 0.00000000 0.00000000 0.00000000 0.00000000 100.5958000 0.68124700 0.00000000 0.00000000 0.00000000 0.00000000 131.7673000 0.00000000 -0.11029600 0.00000000 0.00000000 0.00000000 28.5691500 0.00000000 0.09819000 0.00000000 0.00000000 0.00000000 8.6605010 0.00000000 0.95765900 0.00000000 0.00000000 0.00000000 8.5690810 0.00000000 0.00000000 -0.29171400 0.00000000 0.00000000 2.7681780 0.00000000 0.00000000 0.34396300 0.00000000 0.00000000 0.8872880 0.00000000 0.00000000 0.84519800 0.00000000 0.00000000 0.7674430 0.00000000 0.00000000 0.00000000 -0.23000400 0.00000000 0.0920250 0.00000000 0.00000000 0.00000000 1.09145000 0.00000000 0.0332650 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 131.7673000 0.14045400 0.00000000 0.00000000 0.00000000 28.5691500 0.55780200 0.00000000 0.00000000 0.00000000 8.6605010 0.47150100 0.00000000 0.00000000 0.00000000 8.5690810 0.00000000 0.02422400 0.00000000 0.00000000 2.7681780 0.00000000 0.46866000 0.00000000 0.00000000 0.8872880 0.00000000 0.60742100 0.00000000 0.00000000 0.7674430 0.00000000 0.00000000 0.00030800 0.00000000 0.0920250 0.00000000 0.00000000 0.99990700 0.00000000 0.0332650 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 11.0688400 0.26527200 0.00000000 2.7307070 0.85179500 0.00000000 0.6685090 0.00000000 1.00000000 A 26 $ IRON (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3299.1840000 0.06358600 0.00000000 0.00000000 0.00000000 0.00000000 499.0886000 0.37620200 0.00000000 0.00000000 0.00000000 0.00000000 109.1614000 0.68178500 0.00000000 0.00000000 0.00000000 0.00000000 143.4652000 0.00000000 -0.11055200 0.00000000 0.00000000 0.00000000 31.1685800 0.00000000 0.09684700 0.00000000 0.00000000 0.00000000 9.4836120 0.00000000 0.95879700 0.00000000 0.00000000 0.00000000 9.4645650 0.00000000 0.00000000 -0.29205600 0.00000000 0.00000000 3.1003730 0.00000000 0.00000000 0.33752400 0.00000000 0.00000000 0.9864930 0.00000000 0.00000000 0.85194200 0.00000000 0.00000000 0.8534120 0.00000000 0.00000000 0.00000000 -0.22794400 0.00000000 0.0988120 0.00000000 0.00000000 0.00000000 1.08828700 0.00000000 0.0364420 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 143.4652000 0.14110100 0.00000000 0.00000000 0.00000000 31.1685800 0.56038700 0.00000000 0.00000000 0.00000000 9.4836120 0.46764400 0.00000000 0.00000000 0.00000000 9.4645650 0.00000000 0.02376200 0.00000000 0.00000000 3.1003730 0.00000000 0.46891100 0.00000000 0.00000000 0.9864930 0.00000000 0.60831100 0.00000000 0.00000000 0.8534120 0.00000000 0.00000000 -0.00042600 0.00000000 0.0988120 0.00000000 0.00000000 1.00012400 0.00000000 0.0364420 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 12.3544900 0.26861100 0.00000000 3.0556050 0.84927200 0.00000000 0.7385910 0.00000000 1.00000000 A 27 $ COBALT (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3564.7620000 0.06348700 0.00000000 0.00000000 0.00000000 0.00000000 539.3908000 0.37581800 0.00000000 0.00000000 0.00000000 0.00000000 118.0449000 0.68212200 0.00000000 0.00000000 0.00000000 0.00000000 155.4382000 0.00000000 -0.11098700 0.00000000 0.00000000 0.00000000 33.8156100 0.00000000 0.09676700 0.00000000 0.00000000 0.00000000 10.3332300 0.00000000 0.95899200 0.00000000 0.00000000 0.00000000 10.3815200 0.00000000 0.00000000 -0.29226200 0.00000000 0.00000000 3.3827140 0.00000000 0.00000000 0.34325100 0.00000000 0.00000000 1.0769540 0.00000000 0.00000000 0.84696300 0.00000000 0.00000000 0.9090150 0.00000000 0.00000000 0.00000000 -0.21746000 0.00000000 0.1050410 0.00000000 0.00000000 0.00000000 1.08499800 0.00000000 0.0372570 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 155.4382000 0.14206400 0.00000000 0.00000000 0.00000000 33.8156100 0.56344400 0.00000000 0.00000000 0.00000000 10.3332300 0.46302400 0.00000000 0.00000000 0.00000000 10.3815200 0.00000000 0.02631300 0.00000000 0.00000000 3.3827140 0.00000000 0.47691700 0.00000000 0.00000000 1.0769540 0.00000000 0.59915400 0.00000000 0.00000000 0.9090150 0.00000000 0.00000000 0.00022800 0.00000000 0.1050410 0.00000000 0.00000000 0.99993400 0.00000000 0.0372570 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 13.7407000 0.27095500 0.00000000 3.4089830 0.84734200 0.00000000 0.8186410 0.00000000 1.00000000 A 28 $ NICKEL (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 3848.0050000 0.06326600 0.00000000 0.00000000 0.00000000 0.00000000 582.0307000 0.37517100 0.00000000 0.00000000 0.00000000 0.00000000 127.3674000 0.68282400 0.00000000 0.00000000 0.00000000 0.00000000 168.2896000 0.00000000 -0.11111500 0.00000000 0.00000000 0.00000000 36.6563300 0.00000000 0.09532400 0.00000000 0.00000000 0.00000000 11.2321200 0.00000000 0.96016100 0.00000000 0.00000000 0.00000000 11.3587700 0.00000000 0.00000000 -0.29206000 0.00000000 0.00000000 3.7388460 0.00000000 0.00000000 0.33754100 0.00000000 0.00000000 1.1824630 0.00000000 0.00000000 0.85253300 0.00000000 0.00000000 0.9889040 0.00000000 0.00000000 0.00000000 -0.21368700 0.00000000 0.1110250 0.00000000 0.00000000 0.00000000 1.08193300 0.00000000 0.0392580 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 168.2896000 0.14249000 0.00000000 0.00000000 0.00000000 36.6563300 0.56554700 0.00000000 0.00000000 0.00000000 11.2321200 0.45999300 0.00000000 0.00000000 0.00000000 11.3587700 0.00000000 0.02613800 0.00000000 0.00000000 3.7388460 0.00000000 0.47659800 0.00000000 0.00000000 1.1824630 0.00000000 0.60038000 0.00000000 0.00000000 0.9889040 0.00000000 0.00000000 0.00029400 0.00000000 0.1110250 0.00000000 0.00000000 0.99991700 0.00000000 0.0392580 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 15.2206900 0.27260600 0.00000000 3.7860200 0.84592800 0.00000000 0.9045570 0.00000000 1.00000000 A 29 $ COPPER (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 4134.3020000 0.06318800 0.00000000 0.00000000 0.00000000 0.00000000 625.4912000 0.37484500 0.00000000 0.00000000 0.00000000 0.00000000 136.9556000 0.68310000 0.00000000 0.00000000 0.00000000 0.00000000 181.4960000 0.00000000 -0.11132000 0.00000000 0.00000000 0.00000000 39.5743100 0.00000000 0.09448700 0.00000000 0.00000000 0.00000000 12.1624600 0.00000000 0.96087900 0.00000000 0.00000000 0.00000000 12.3511100 0.00000000 0.00000000 -0.29222300 0.00000000 0.00000000 4.0496510 0.00000000 0.00000000 0.34299100 0.00000000 0.00000000 1.2792250 0.00000000 0.00000000 0.84794600 0.00000000 0.00000000 1.0498040 0.00000000 0.00000000 0.00000000 -0.20650800 0.00000000 0.1169330 0.00000000 0.00000000 0.00000000 1.07927300 0.00000000 0.0007510 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 181.4960000 0.14308400 0.00000000 0.00000000 0.00000000 39.5743100 0.56775600 0.00000000 0.00000000 0.00000000 12.1624600 0.45671400 0.00000000 0.00000000 0.00000000 12.3511100 0.00000000 0.02772700 0.00000000 0.00000000 4.0496510 0.00000000 0.48352400 0.00000000 0.00000000 1.2792250 0.00000000 0.59297800 0.00000000 0.00000000 1.0498040 0.00000000 0.00000000 0.00013900 0.00000000 0.1169330 0.00000000 0.00000000 0.99996100 0.00000000 0.0007510 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 16.7593800 0.27411200 0.00000000 4.1789770 0.84462500 0.00000000 0.9943270 0.00000000 1.00000000 A 30 $ ZINC (12s,9p,3d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 12 5 0 4432.2880000 0.06309300 0.00000000 0.00000000 0.00000000 0.00000000 670.6601000 0.37450400 0.00000000 0.00000000 0.00000000 0.00000000 146.9024000 0.68341600 0.00000000 0.00000000 0.00000000 0.00000000 195.0042000 0.00000000 -0.11162800 0.00000000 0.00000000 0.00000000 42.5688900 0.00000000 0.09433600 0.00000000 0.00000000 0.00000000 13.1214300 0.00000000 0.96110000 0.00000000 0.00000000 0.00000000 13.4023100 0.00000000 0.00000000 -0.29178100 0.00000000 0.00000000 4.3999060 0.00000000 0.00000000 0.34261400 0.00000000 0.00000000 1.3851480 0.00000000 0.00000000 0.84828400 0.00000000 0.00000000 1.1215580 0.00000000 0.00000000 0.00000000 -0.20237100 0.00000000 0.1229440 0.00000000 0.00000000 0.00000000 1.07703500 0.00000000 0.0421930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 195.0042000 0.14380600 0.00000000 0.00000000 0.00000000 42.5688900 0.57000200 0.00000000 0.00000000 0.00000000 13.1214300 0.45331200 0.00000000 0.00000000 0.00000000 13.4023100 0.00000000 0.02870500 0.00000000 0.00000000 4.3999060 0.00000000 0.48625200 0.00000000 0.00000000 1.3851480 0.00000000 0.59023500 0.00000000 0.00000000 1.1215580 0.00000000 0.00000000 0.00034400 0.00000000 0.1229440 0.00000000 0.00000000 0.99990500 0.00000000 0.0421930 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 2 0 18.3682000 0.27538600 0.00000000 4.5913040 0.84347700 0.00000000 1.0902030 0.00000000 1.00000000 A 31 $ GALLIUM (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 4751.8979000 0.06284000 0.00000000 0.00000000 0.00000000 0.00000000 718.9205400 0.37361100 0.00000000 0.00000000 0.00000000 0.00000000 157.4459200 0.68436300 0.00000000 0.00000000 0.00000000 0.00000000 209.5834000 0.00000000 -0.11151600 0.00000000 0.00000000 0.00000000 45.6917100 0.00000000 0.09269600 0.00000000 0.00000000 0.00000000 14.1329700 0.00000000 0.96228700 0.00000000 0.00000000 0.00000000 14.5995400 0.00000000 0.00000000 0.29102900 0.00000000 0.00000000 4.8608420 0.00000000 0.00000000 -0.32318800 0.00000000 0.00000000 1.5491110 0.00000000 0.00000000 -0.86439100 0.00000000 0.00000000 1.2679430 0.00000000 0.00000000 0.00000000 -0.28513100 0.00000000 0.1883990 0.00000000 0.00000000 0.00000000 1.12802200 0.00000000 0.0572370 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 209.5834000 0.14426600 0.00000000 0.00000000 0.00000000 45.6917100 0.57317800 0.00000000 0.00000000 0.00000000 14.1329700 0.44908600 0.00000000 0.00000000 0.00000000 14.5995400 0.00000000 0.02656200 0.00000000 0.00000000 4.8608420 0.00000000 0.48331400 0.00000000 0.00000000 1.5491110 0.00000000 0.59243000 0.00000000 0.00000000 1.2679430 0.00000000 0.00000000 0.03018300 0.00000000 0.1883990 0.00000000 0.00000000 0.98846600 0.00000000 0.0572370 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 21.2925300 0.16199000 5.3931660 0.51167400 1.3338830 0.58987300 A 32 $ GERMANIUM (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 5073.7499000 0.06272500 0.00000000 0.00000000 0.00000000 0.00000000 767.7241700 0.37316700 0.00000000 0.00000000 0.00000000 0.00000000 168.1888100 0.68478700 0.00000000 0.00000000 0.00000000 0.00000000 224.4360000 0.00000000 -0.11151500 0.00000000 0.00000000 0.00000000 48.9554300 0.00000000 0.09120000 0.00000000 0.00000000 0.00000000 15.1837000 0.00000000 0.96344900 0.00000000 0.00000000 0.00000000 15.9125700 0.00000000 0.00000000 -0.28956500 0.00000000 0.00000000 5.4414370 0.00000000 0.00000000 0.29388300 0.00000000 0.00000000 1.7426030 0.00000000 0.00000000 0.88919900 0.00000000 0.00000000 1.4665380 0.00000000 0.00000000 0.00000000 -0.39673400 0.00000000 0.2630930 0.00000000 0.00000000 0.00000000 1.19067000 0.00000000 0.0848210 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 224.4360000 0.14464000 0.00000000 0.00000000 0.00000000 48.9554300 0.57538000 0.00000000 0.00000000 0.00000000 15.1837000 0.44599500 0.00000000 0.00000000 0.00000000 15.9125700 0.00000000 0.02297300 0.00000000 0.00000000 5.4414370 0.00000000 0.47324500 0.00000000 0.00000000 1.7426030 0.00000000 0.60327800 0.00000000 0.00000000 1.4665380 0.00000000 0.00000000 0.02789300 0.00000000 0.2630930 0.00000000 0.00000000 0.98749000 0.00000000 0.0848210 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 24.3214210 0.15779900 6.2238140 0.51149200 1.5887370 0.58577000 A 33 $ ARSENIC (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 5407.6138000 0.06260100 0.00000000 0.00000000 0.00000000 0.00000000 818.1743600 0.37277900 0.00000000 0.00000000 0.00000000 0.00000000 179.2656900 0.68518400 0.00000000 0.00000000 0.00000000 0.00000000 237.7783000 0.00000000 -0.11283800 0.00000000 0.00000000 0.00000000 54.2566200 0.00000000 0.08722700 0.00000000 0.00000000 0.00000000 16.3280300 0.00000000 0.96818800 0.00000000 0.00000000 0.00000000 17.1018500 0.00000000 0.00000000 -0.29145400 0.00000000 0.00000000 5.8051440 0.00000000 0.00000000 0.29696200 0.00000000 0.00000000 1.9020840 0.00000000 0.00000000 0.88657900 0.00000000 0.00000000 1.6754040 0.00000000 0.00000000 0.00000000 -0.50576100 0.00000000 0.3416560 0.00000000 0.00000000 0.00000000 1.25176400 0.00000000 0.1136300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 237.7783000 0.14968000 0.00000000 0.00000000 0.00000000 54.2566200 0.56232200 0.00000000 0.00000000 0.00000000 16.3280300 0.45932300 0.00000000 0.00000000 0.00000000 17.1018500 0.00000000 0.02568600 0.00000000 0.00000000 5.8051440 0.00000000 0.48339700 0.00000000 0.00000000 1.9020840 0.00000000 0.58878500 0.00000000 0.00000000 1.6754040 0.00000000 0.00000000 0.02528200 0.00000000 0.3416560 0.00000000 0.00000000 0.98743300 0.00000000 0.1136300 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 27.4372090 0.15449500 7.0840440 0.51143200 1.8558230 0.58219400 A 34 $ SELENIUM (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 5751.3215000 0.06249300 0.00000000 0.00000000 0.00000000 0.00000000 870.2572100 0.37236800 0.00000000 0.00000000 0.00000000 0.00000000 190.7294900 0.68558000 0.00000000 0.00000000 0.00000000 0.00000000 255.0164000 0.00000000 -0.11190800 0.00000000 0.00000000 0.00000000 55.5765400 0.00000000 0.09099900 0.00000000 0.00000000 0.00000000 17.3566100 0.00000000 0.96366800 0.00000000 0.00000000 0.00000000 18.4456800 0.00000000 0.00000000 -0.29179300 0.00000000 0.00000000 6.3287590 0.00000000 0.00000000 0.28462100 0.00000000 0.00000000 2.0967580 0.00000000 0.00000000 0.89730500 0.00000000 0.00000000 1.8726330 0.00000000 0.00000000 0.00000000 -0.56776400 0.00000000 0.4174740 0.00000000 0.00000000 0.00000000 1.29412700 0.00000000 0.1370910 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 255.0164000 0.14614900 0.00000000 0.00000000 0.00000000 55.5765400 0.58137100 0.00000000 0.00000000 0.00000000 17.3566100 0.43746000 0.00000000 0.00000000 0.00000000 18.4456800 0.00000000 0.02442100 0.00000000 0.00000000 6.3287590 0.00000000 0.48336500 0.00000000 0.00000000 2.0967580 0.00000000 0.58790400 0.00000000 0.00000000 1.8726330 0.00000000 0.00000000 0.02825500 0.00000000 0.4174740 0.00000000 0.00000000 0.98490600 0.00000000 0.1370910 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 30.6274640 0.15198600 7.9712760 0.51164000 2.1348100 0.57869400 A 35 $ BROMINE (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 6103.2899000 0.06241800 0.00000000 0.00000000 0.00000000 0.00000000 923.6974300 0.37204100 0.00000000 0.00000000 0.00000000 0.00000000 202.5203100 0.68587300 0.00000000 0.00000000 0.00000000 0.00000000 270.6015000 0.00000000 -0.11214900 0.00000000 0.00000000 0.00000000 58.2535700 0.00000000 0.09314500 0.00000000 0.00000000 0.00000000 18.4693300 0.00000000 0.96167900 0.00000000 0.00000000 0.00000000 19.7614200 0.00000000 0.00000000 -0.29387000 0.00000000 0.00000000 6.8217520 0.00000000 0.00000000 0.28026600 0.00000000 0.00000000 2.2916290 0.00000000 0.00000000 0.90203600 0.00000000 0.00000000 2.1312060 0.00000000 0.00000000 0.00000000 -0.65180300 0.00000000 0.4993540 0.00000000 0.00000000 0.00000000 1.33601200 0.00000000 0.1647640 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 270.6015000 0.14775100 0.00000000 0.00000000 0.00000000 58.2535700 0.60105600 0.00000000 0.00000000 0.00000000 18.4693300 0.41287000 0.00000000 0.00000000 0.00000000 19.7614200 0.00000000 0.02500700 0.00000000 0.00000000 6.8217520 0.00000000 0.48661000 0.00000000 0.00000000 2.2916290 0.00000000 0.58242300 0.00000000 0.00000000 2.1312060 0.00000000 0.00000000 0.02870800 0.00000000 0.4993540 0.00000000 0.00000000 0.98407000 0.00000000 0.1647640 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 33.9650970 0.14966700 8.9008310 0.51174800 2.4284360 0.57591500 A 36 $ KRYPTON (12s,9p,3d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 12 5 0 6446.6307000 0.06254000 0.00000000 0.00000000 0.00000000 0.00000000 976.8757000 0.37210700 0.00000000 0.00000000 0.00000000 0.00000000 214.4795500 0.68561100 0.00000000 0.00000000 0.00000000 0.00000000 287.6446000 0.00000000 -0.11206100 0.00000000 0.00000000 0.00000000 62.6200900 0.00000000 0.09013900 0.00000000 0.00000000 0.00000000 19.6917400 0.00000000 0.96433000 0.00000000 0.00000000 0.00000000 21.1232100 0.00000000 0.00000000 -0.29581700 0.00000000 0.00000000 7.3032860 0.00000000 0.00000000 0.27921700 0.00000000 0.00000000 2.4888500 0.00000000 0.00000000 0.90373000 0.00000000 0.00000000 2.3613740 0.00000000 0.00000000 0.00000000 -0.72024500 0.00000000 0.5860160 0.00000000 0.00000000 0.00000000 1.37684600 0.00000000 0.1944470 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 287.6446000 0.14752800 0.00000000 0.00000000 0.00000000 62.6200900 0.58689200 0.00000000 0.00000000 0.00000000 19.6917400 0.42950700 0.00000000 0.00000000 0.00000000 21.1232100 0.00000000 0.02607000 0.00000000 0.00000000 7.3032860 0.00000000 0.49225000 0.00000000 0.00000000 2.4888500 0.00000000 0.57427400 0.00000000 0.00000000 2.3613740 0.00000000 0.00000000 0.02877500 0.00000000 0.5860160 0.00000000 0.00000000 0.98333900 0.00000000 0.1944470 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 37.3681030 0.14794700 9.8543130 0.51217200 2.7327950 0.57295000 A 37 $ RUBIDIUM (15s,12p,3d) -> [6s,5p,1d] $ S-TYPE FUNCTIONS 15 6 0 6816.7225000 0.06249600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1033.0007000 0.37195000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 226.9086100 0.68572900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 304.1283000 0.00000000 -0.11233000 0.00000000 0.00000000 0.00000000 0.00000000 66.2605800 0.00000000 0.09075100 0.00000000 0.00000000 0.00000000 0.00000000 20.9194500 0.00000000 0.96394100 0.00000000 0.00000000 0.00000000 0.00000000 22.4653300 0.00000000 0.00000000 -0.30048500 0.00000000 0.00000000 0.00000000 7.8774680 0.00000000 0.00000000 0.27835700 0.00000000 0.00000000 0.00000000 2.7052710 0.00000000 0.00000000 0.90761000 0.00000000 0.00000000 0.00000000 2.6921160 0.00000000 0.00000000 0.00000000 -0.33116200 0.00000000 0.00000000 0.7230560 0.00000000 0.00000000 0.00000000 0.50969900 0.00000000 0.00000000 0.2598380 0.00000000 0.00000000 0.00000000 0.69824600 0.00000000 0.00000000 0.1897140 0.00000000 0.00000000 0.00000000 0.00000000 -0.27119300 0.00000000 0.0339970 0.00000000 0.00000000 0.00000000 0.00000000 1.14155000 0.00000000 0.0147120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 304.1283000 0.14844100 0.00000000 0.00000000 0.00000000 0.00000000 66.2605800 0.58912500 0.00000000 0.00000000 0.00000000 0.00000000 20.9194500 0.42582500 0.00000000 0.00000000 0.00000000 0.00000000 22.4653300 0.00000000 0.02445400 0.00000000 0.00000000 0.00000000 7.8774680 0.00000000 0.49445400 0.00000000 0.00000000 0.00000000 2.7052710 0.00000000 0.57185700 0.00000000 0.00000000 0.00000000 2.6921160 0.00000000 0.00000000 0.01190100 0.00000000 0.00000000 0.7230560 0.00000000 0.00000000 0.49517300 0.00000000 0.00000000 0.2598380 0.00000000 0.00000000 0.57372400 0.00000000 0.00000000 0.1897140 0.00000000 0.00000000 0.00000000 0.00030800 0.00000000 0.0339970 0.00000000 0.00000000 0.00000000 0.99986500 0.00000000 0.0147120 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 40.8660310 0.14660400 10.8408850 0.51272500 3.0508340 0.56998000 A 38 $ STRONTIUM (15s,12p,3d) -> [6s,5p,1d] $ S-TYPE FUNCTIONS 15 6 0 7215.4735000 0.06228200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1092.8519000 0.37131000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 239.9818200 0.68644400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 322.1246000 0.00000000 -0.11223500 0.00000000 0.00000000 0.00000000 0.00000000 70.0904600 0.00000000 0.08954400 0.00000000 0.00000000 0.00000000 0.00000000 22.1764100 0.00000000 0.96481300 0.00000000 0.00000000 0.00000000 0.00000000 23.9276300 0.00000000 0.00000000 -0.30247200 0.00000000 0.00000000 0.00000000 8.4751140 0.00000000 0.00000000 0.27008400 0.00000000 0.00000000 0.00000000 2.9429340 0.00000000 0.00000000 0.91592000 0.00000000 0.00000000 0.00000000 2.9409660 0.00000000 0.00000000 0.00000000 -0.35198500 0.00000000 0.00000000 0.8523560 0.00000000 0.00000000 0.00000000 0.49725500 0.00000000 0.00000000 0.3215370 0.00000000 0.00000000 0.00000000 0.72386000 0.00000000 0.00000000 0.3480420 0.00000000 0.00000000 0.00000000 0.00000000 -0.28514700 0.00000000 0.0481770 0.00000000 0.00000000 0.00000000 0.00000000 1.12093900 0.00000000 0.0218030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 322.1246000 0.14883700 0.00000000 0.00000000 0.00000000 0.00000000 70.0904600 0.59194700 0.00000000 0.00000000 0.00000000 0.00000000 22.1764100 0.42217100 0.00000000 0.00000000 0.00000000 0.00000000 23.9276300 0.00000000 0.02483700 0.00000000 0.00000000 0.00000000 8.4751140 0.00000000 0.49347800 0.00000000 0.00000000 0.00000000 2.9429340 0.00000000 0.57098300 0.00000000 0.00000000 0.00000000 2.9409660 0.00000000 0.00000000 0.00972300 0.00000000 0.00000000 0.8523560 0.00000000 0.00000000 0.49832200 0.00000000 0.00000000 0.3215370 0.00000000 0.00000000 0.56505600 0.00000000 0.00000000 0.3480420 0.00000000 0.00000000 0.00000000 0.00030800 0.00000000 0.0481770 0.00000000 0.00000000 0.00000000 0.99989300 0.00000000 0.0218030 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 1 0 44.5661150 0.14512700 11.8814890 0.51306800 3.3875580 0.56766400 A 39 $ YTTRIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 7646.4210000 0.06189100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1156.8630000 0.37020700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 253.7152000 0.68775600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 341.8540000 0.00000000 -0.11190000 0.00000000 0.00000000 0.00000000 0.00000000 74.2098600 0.00000000 0.08680500 0.00000000 0.00000000 0.00000000 0.00000000 23.5135200 0.00000000 0.96678500 0.00000000 0.00000000 0.00000000 0.00000000 18.8626000 0.00000000 0.00000000 -1.47787300 0.00000000 0.00000000 0.00000000 16.4540500 0.00000000 0.00000000 1.34725900 0.00000000 0.00000000 0.00000000 3.4845000 0.00000000 0.00000000 1.00623100 0.00000000 0.00000000 0.00000000 3.2217330 0.00000000 0.00000000 0.00000000 -0.36995800 0.00000000 0.00000000 1.0507050 0.00000000 0.00000000 0.00000000 0.43086400 0.00000000 0.00000000 0.3925920 0.00000000 0.00000000 0.00000000 0.80208700 0.00000000 0.00000000 0.4327640 0.00000000 0.00000000 0.00000000 0.00000000 -0.34645800 0.00000000 0.0570120 0.00000000 0.00000000 0.00000000 0.00000000 1.13277700 0.00000000 0.0237540 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 341.8540000 0.14857200 0.00000000 0.00000000 0.00000000 0.00000000 74.2098600 0.59430700 0.00000000 0.00000000 0.00000000 0.00000000 23.5135200 0.41960400 0.00000000 0.00000000 0.00000000 0.00000000 18.8626000 0.00000000 -0.70414100 0.00000000 0.00000000 0.00000000 16.4540500 0.00000000 1.05786200 0.00000000 0.00000000 0.00000000 3.4845000 0.00000000 0.73938200 0.00000000 0.00000000 0.00000000 3.2217330 0.00000000 0.00000000 0.00249400 0.00000000 0.00000000 1.0507050 0.00000000 0.00000000 0.45376200 0.00000000 0.00000000 0.3925920 0.00000000 0.00000000 0.61306800 0.00000000 0.00000000 0.4327640 0.00000000 0.00000000 0.00000000 -0.00133700 0.00000000 0.0570120 0.00000000 0.00000000 0.00000000 1.00044000 0.00000000 0.0237540 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 50.3537500 0.13679600 0.00000000 0.00000000 13.5307800 0.50190600 0.00000000 0.00000000 3.9449960 0.57886000 0.00000000 0.00000000 1.5301370 0.00000000 0.33840300 0.00000000 0.6300670 0.00000000 0.72932900 0.00000000 0.2165880 0.00000000 0.00000000 1.00000000 A 40 $ ZIRCONIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 8084.5920000 0.06157800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1221.6680000 0.36939900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 267.6917000 0.68872800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 361.0212000 0.00000000 -0.11190700 0.00000000 0.00000000 0.00000000 0.00000000 78.3049500 0.00000000 0.08584000 0.00000000 0.00000000 0.00000000 0.00000000 24.8452300 0.00000000 0.96751300 0.00000000 0.00000000 0.00000000 0.00000000 20.0062800 0.00000000 0.00000000 -1.54434900 0.00000000 0.00000000 0.00000000 17.5741500 0.00000000 0.00000000 1.40959600 0.00000000 0.00000000 0.00000000 3.7429850 0.00000000 0.00000000 1.00934900 0.00000000 0.00000000 0.00000000 3.5547880 0.00000000 0.00000000 0.00000000 -0.37938700 0.00000000 0.00000000 1.1789920 0.00000000 0.00000000 0.00000000 0.42328500 0.00000000 0.00000000 0.4446970 0.00000000 0.00000000 0.00000000 0.81406800 0.00000000 0.00000000 0.5050490 0.00000000 0.00000000 0.00000000 0.00000000 -0.32951200 0.00000000 0.0621160 0.00000000 0.00000000 0.00000000 0.00000000 1.12070900 0.00000000 0.0255800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 361.0212000 0.14876200 0.00000000 0.00000000 0.00000000 0.00000000 78.3049500 0.59656900 0.00000000 0.00000000 0.00000000 0.00000000 24.8452300 0.41678500 0.00000000 0.00000000 0.00000000 0.00000000 20.0062800 0.00000000 -0.75684800 0.00000000 0.00000000 0.00000000 17.5741500 0.00000000 1.11209000 0.00000000 0.00000000 0.00000000 3.7429850 0.00000000 0.73680200 0.00000000 0.00000000 0.00000000 3.5547880 0.00000000 0.00000000 0.00259900 0.00000000 0.00000000 1.1789920 0.00000000 0.00000000 0.45997600 0.00000000 0.00000000 0.4446970 0.00000000 0.00000000 0.60584900 0.00000000 0.00000000 0.5050490 0.00000000 0.00000000 0.00000000 -0.00124900 0.00000000 0.0621160 0.00000000 0.00000000 0.00000000 1.00038400 0.00000000 0.0255800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 54.7232300 0.13482400 0.00000000 0.00000000 14.7741600 0.50055400 0.00000000 0.00000000 4.3589610 0.57878200 0.00000000 0.00000000 1.8628420 0.00000000 0.28503200 0.00000000 0.6433130 0.00000000 0.79720700 0.00000000 0.1993950 0.00000000 0.00000000 1.00000000 A 41 $ NIOBIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 8466.5170000 0.06180400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1281.2610000 0.36980500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 281.2311000 0.68807900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 379.4729000 0.00000000 -0.11210600 0.00000000 0.00000000 0.00000000 0.00000000 82.3358900 0.00000000 0.08650300 0.00000000 0.00000000 0.00000000 0.00000000 26.2224800 0.00000000 0.96705700 0.00000000 0.00000000 0.00000000 0.00000000 21.1629400 0.00000000 0.00000000 -1.55513100 0.00000000 0.00000000 0.00000000 18.5897800 0.00000000 0.00000000 1.41793900 0.00000000 0.00000000 0.00000000 4.0099810 0.00000000 0.00000000 1.01062000 0.00000000 0.00000000 0.00000000 3.8363750 0.00000000 0.00000000 0.00000000 -0.38910400 0.00000000 0.00000000 1.3033250 0.00000000 0.00000000 0.00000000 0.43497000 0.00000000 0.00000000 0.4934310 0.00000000 0.00000000 0.00000000 0.81159000 0.00000000 0.00000000 0.5723730 0.00000000 0.00000000 0.00000000 0.00000000 -0.31560900 0.00000000 0.0682030 0.00000000 0.00000000 0.00000000 0.00000000 1.11404700 0.00000000 0.0271570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 379.4729000 0.14966700 0.00000000 0.00000000 0.00000000 0.00000000 82.3358900 0.59871800 0.00000000 0.00000000 0.00000000 0.00000000 26.2224800 0.41323800 0.00000000 0.00000000 0.00000000 0.00000000 21.1629400 0.00000000 -0.75546200 0.00000000 0.00000000 0.00000000 18.5897800 0.00000000 1.11396600 0.00000000 0.00000000 0.00000000 4.0099810 0.00000000 0.73276700 0.00000000 0.00000000 0.00000000 3.8363750 0.00000000 0.00000000 0.00329000 0.00000000 0.00000000 1.3033250 0.00000000 0.00000000 0.47164500 0.00000000 0.00000000 0.4934310 0.00000000 0.00000000 0.59369900 0.00000000 0.00000000 0.5723730 0.00000000 0.00000000 0.00000000 -0.00113300 0.00000000 0.0682030 0.00000000 0.00000000 0.00000000 1.00033800 0.00000000 0.0271570 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 59.0121900 0.13371000 0.00000000 0.00000000 16.0127900 0.50003900 0.00000000 0.00000000 4.7771850 0.57753800 0.00000000 0.00000000 1.9704430 0.00000000 0.31068100 0.00000000 0.6619350 0.00000000 0.78006900 0.00000000 0.2059970 0.00000000 0.00000000 1.00000000 A 42 $ MOLYBDENUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 8899.4910000 0.06170600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1346.7640000 0.36945400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 295.6352000 0.68843400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 399.3139000 0.00000000 -0.11214400 0.00000000 0.00000000 0.00000000 0.00000000 86.5935600 0.00000000 0.08601100 0.00000000 0.00000000 0.00000000 0.00000000 27.6390400 0.00000000 0.96743300 0.00000000 0.00000000 0.00000000 0.00000000 22.5029200 0.00000000 0.00000000 -1.42230600 0.00000000 0.00000000 0.00000000 19.4917100 0.00000000 0.00000000 1.28418500 0.00000000 0.00000000 0.00000000 4.2781800 0.00000000 0.00000000 1.01086600 0.00000000 0.00000000 0.00000000 4.1630210 0.00000000 0.00000000 0.00000000 -0.39642300 0.00000000 0.00000000 1.4353050 0.00000000 0.00000000 0.00000000 0.43707900 0.00000000 0.00000000 0.5437820 0.00000000 0.00000000 0.00000000 0.81484600 0.00000000 0.00000000 0.6318010 0.00000000 0.00000000 0.00000000 0.00000000 -0.30336200 0.00000000 0.0732580 0.00000000 0.00000000 0.00000000 0.00000000 1.10841300 0.00000000 0.0280250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 399.3139000 0.15006600 0.00000000 0.00000000 0.00000000 0.00000000 86.5935600 0.60076900 0.00000000 0.00000000 0.00000000 0.00000000 27.6390400 0.41038600 0.00000000 0.00000000 0.00000000 0.00000000 22.5029200 0.00000000 -0.66806600 0.00000000 0.00000000 0.00000000 19.4917100 0.00000000 1.03034600 0.00000000 0.00000000 0.00000000 4.2781800 0.00000000 0.72834800 0.00000000 0.00000000 0.00000000 4.1630210 0.00000000 0.00000000 0.00296300 0.00000000 0.00000000 1.4353050 0.00000000 0.00000000 0.47914700 0.00000000 0.00000000 0.5437820 0.00000000 0.00000000 0.58648700 0.00000000 0.00000000 0.6318010 0.00000000 0.00000000 0.00000000 -0.00107900 0.00000000 0.0732580 0.00000000 0.00000000 0.00000000 1.00031300 0.00000000 0.0280250 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 63.7804500 0.13173900 0.00000000 0.00000000 17.3735800 0.49853200 0.00000000 0.00000000 5.2307840 0.57817800 0.00000000 0.00000000 2.2709370 0.00000000 0.31126400 0.00000000 0.7546530 0.00000000 0.78103400 0.00000000 0.2351420 0.00000000 0.00000000 1.00000000 A 43 $ TECHNETIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 9329.4820000 0.06171200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1412.5060000 0.36933700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 310.2643000 0.68847200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 418.8175000 0.00000000 -0.11240300 0.00000000 0.00000000 0.00000000 0.00000000 91.2507800 0.00000000 0.08531800 0.00000000 0.00000000 0.00000000 0.00000000 29.1121200 0.00000000 0.96817700 0.00000000 0.00000000 0.00000000 0.00000000 25.9106400 0.00000000 0.00000000 -1.38044600 0.00000000 0.00000000 0.00000000 23.2677000 0.00000000 0.00000000 1.19790000 0.00000000 0.00000000 0.00000000 4.7070830 0.00000000 0.00000000 1.05264900 0.00000000 0.00000000 0.00000000 4.4411380 0.00000000 0.00000000 0.00000000 -0.40411400 0.00000000 0.00000000 1.5956390 0.00000000 0.00000000 0.00000000 0.43983800 0.00000000 0.00000000 0.5955600 0.00000000 0.00000000 0.00000000 0.82193600 0.00000000 0.00000000 0.6738810 0.00000000 0.00000000 0.00000000 0.00000000 -0.27000300 0.00000000 0.0772410 0.00000000 0.00000000 0.00000000 0.00000000 1.09915000 0.00000000 0.0286960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 418.8175000 0.15007200 0.00000000 0.00000000 0.00000000 0.00000000 91.2507800 0.60005700 0.00000000 0.00000000 0.00000000 0.00000000 29.1121200 0.41098600 0.00000000 0.00000000 0.00000000 0.00000000 25.9106400 0.00000000 -1.65527100 0.00000000 0.00000000 0.00000000 23.2677000 0.00000000 1.98602000 0.00000000 0.00000000 0.00000000 4.7070830 0.00000000 0.72903400 0.00000000 0.00000000 0.00000000 4.4411380 0.00000000 0.00000000 0.01229100 0.00000000 0.00000000 1.5956390 0.00000000 0.00000000 0.46320700 0.00000000 0.00000000 0.5955600 0.00000000 0.00000000 0.59838300 0.00000000 0.00000000 0.6738810 0.00000000 0.00000000 0.00000000 -0.00092000 0.00000000 0.0772410 0.00000000 0.00000000 0.00000000 1.00026400 0.00000000 0.0286960 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 68.7837500 0.12969300 0.00000000 0.00000000 18.8038900 0.49661900 0.00000000 0.00000000 5.7052280 0.57954700 0.00000000 0.00000000 2.5991640 0.00000000 0.30921900 0.00000000 0.8622760 0.00000000 0.78290600 0.00000000 0.2706070 0.00000000 0.00000000 1.00000000 A 44 $ RUTHENIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 9786.1610000 0.06160500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1481.4770000 0.36898200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 325.4122000 0.68884500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 439.8665000 0.00000000 -0.11239100 0.00000000 0.00000000 0.00000000 0.00000000 95.7627300 0.00000000 0.08469400 0.00000000 0.00000000 0.00000000 0.00000000 30.6056600 0.00000000 0.96863800 0.00000000 0.00000000 0.00000000 0.00000000 27.2773700 0.00000000 0.00000000 -1.39555300 0.00000000 0.00000000 0.00000000 24.5108200 0.00000000 0.00000000 1.21085200 0.00000000 0.00000000 0.00000000 5.0089460 0.00000000 0.00000000 1.05404500 0.00000000 0.00000000 0.00000000 4.7658120 0.00000000 0.00000000 0.00000000 -0.41036300 0.00000000 0.00000000 1.7345310 0.00000000 0.00000000 0.00000000 0.44800300 0.00000000 0.00000000 0.6466360 0.00000000 0.00000000 0.00000000 0.81980800 0.00000000 0.00000000 0.7406620 0.00000000 0.00000000 0.00000000 0.00000000 -0.26396600 0.00000000 0.0821710 0.00000000 0.00000000 0.00000000 0.00000000 1.09485700 0.00000000 0.0300970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 439.8665000 0.15037900 0.00000000 0.00000000 0.00000000 0.00000000 95.7627300 0.60192900 0.00000000 0.00000000 0.00000000 0.00000000 30.6056600 0.40846400 0.00000000 0.00000000 0.00000000 0.00000000 27.2773700 0.00000000 -1.66861800 0.00000000 0.00000000 0.00000000 24.5108200 0.00000000 2.00279000 0.00000000 0.00000000 0.00000000 5.0089460 0.00000000 0.72514400 0.00000000 0.00000000 0.00000000 4.7658120 0.00000000 0.00000000 0.01127400 0.00000000 0.00000000 1.7345310 0.00000000 0.00000000 0.47270300 0.00000000 0.00000000 0.6466360 0.00000000 0.00000000 0.58984300 0.00000000 0.00000000 0.7406620 0.00000000 0.00000000 0.00000000 -0.00076200 0.00000000 0.0821710 0.00000000 0.00000000 0.00000000 1.00021200 0.00000000 0.0300970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 73.9833000 0.12776000 0.00000000 0.00000000 20.2814900 0.49514700 0.00000000 0.00000000 6.1942980 0.58065500 0.00000000 0.00000000 2.8891080 0.00000000 0.31599400 0.00000000 0.9539610 0.00000000 0.77806600 0.00000000 0.2958810 0.00000000 0.00000000 1.00000000 A 45 $ RHODIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 10217.7100000 0.06173200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1548.4120000 0.36915300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 340.4990000 0.68851400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 460.7593000 0.00000000 -0.11244600 0.00000000 0.00000000 0.00000000 0.00000000 100.3289000 0.00000000 0.08438100 0.00000000 0.00000000 0.00000000 0.00000000 32.1397100 0.00000000 0.96890200 0.00000000 0.00000000 0.00000000 0.00000000 28.7932900 0.00000000 0.00000000 -1.40409100 0.00000000 0.00000000 0.00000000 25.9176800 0.00000000 0.00000000 1.21616900 0.00000000 0.00000000 0.00000000 5.3206400 0.00000000 0.00000000 1.05655500 0.00000000 0.00000000 0.00000000 5.1097480 0.00000000 0.00000000 0.00000000 -0.41264700 0.00000000 0.00000000 1.8754140 0.00000000 0.00000000 0.00000000 0.45188500 0.00000000 0.00000000 0.6995580 0.00000000 0.00000000 0.00000000 0.81889900 0.00000000 0.00000000 0.8005710 0.00000000 0.00000000 0.00000000 0.00000000 -0.25534800 0.00000000 0.0873210 0.00000000 0.00000000 0.00000000 0.00000000 1.09130800 0.00000000 0.0314070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 460.7593000 0.15085800 0.00000000 0.00000000 0.00000000 0.00000000 100.3289000 0.60351400 0.00000000 0.00000000 0.00000000 0.00000000 32.1397100 0.40602500 0.00000000 0.00000000 0.00000000 0.00000000 28.7932900 0.00000000 -1.71221800 0.00000000 0.00000000 0.00000000 25.9176800 0.00000000 2.04760300 0.00000000 0.00000000 0.00000000 5.3206400 0.00000000 0.72298300 0.00000000 0.00000000 0.00000000 5.1097480 0.00000000 0.00000000 0.00937400 0.00000000 0.00000000 1.8754140 0.00000000 0.00000000 0.48155400 0.00000000 0.00000000 0.6995580 0.00000000 0.00000000 0.58223100 0.00000000 0.00000000 0.8005710 0.00000000 0.00000000 0.00000000 -0.00077600 0.00000000 0.0873210 0.00000000 0.00000000 0.00000000 1.00021200 0.00000000 0.0314070 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 79.2559700 0.12619000 0.00000000 0.00000000 21.7894500 0.49395400 0.00000000 0.00000000 6.6975180 0.58133000 0.00000000 0.00000000 3.1909080 0.00000000 0.32104000 0.00000000 1.0545750 0.00000000 0.77385200 0.00000000 0.3260790 0.00000000 0.00000000 1.00000000 A 46 $ PALLADIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 10728.7400000 0.06142900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1624.0740000 0.36832800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 356.7937000 0.68950300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 482.4783000 0.00000000 -0.11267900 0.00000000 0.00000000 0.00000000 0.00000000 105.0590000 0.00000000 0.08461200 0.00000000 0.00000000 0.00000000 0.00000000 33.6814500 0.00000000 0.96878700 0.00000000 0.00000000 0.00000000 0.00000000 30.1865400 0.00000000 0.00000000 -1.41854700 0.00000000 0.00000000 0.00000000 27.1664200 0.00000000 0.00000000 1.22944400 0.00000000 0.00000000 0.00000000 5.6359340 0.00000000 0.00000000 1.05708300 0.00000000 0.00000000 0.00000000 5.4753740 0.00000000 0.00000000 0.00000000 -0.41726100 0.00000000 0.00000000 1.9976040 0.00000000 0.00000000 0.00000000 0.47058800 0.00000000 0.00000000 0.7439300 0.00000000 0.00000000 0.00000000 0.80463600 0.00000000 0.00000000 0.8901630 0.00000000 0.00000000 0.00000000 0.00000000 -0.27843200 0.00000000 0.0928210 0.00000000 0.00000000 0.00000000 0.00000000 1.09302800 0.00000000 0.0337740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 482.4783000 0.15107900 0.00000000 0.00000000 0.00000000 0.00000000 105.0590000 0.60509200 0.00000000 0.00000000 0.00000000 0.00000000 33.6814500 0.40398000 0.00000000 0.00000000 0.00000000 0.00000000 30.1865400 0.00000000 -1.70981700 0.00000000 0.00000000 0.00000000 27.1664200 0.00000000 2.04930800 0.00000000 0.00000000 0.00000000 5.6359340 0.00000000 0.71863000 0.00000000 0.00000000 0.00000000 5.4753740 0.00000000 0.00000000 0.01158400 0.00000000 0.00000000 1.9976040 0.00000000 0.00000000 0.49745500 0.00000000 0.00000000 0.7439300 0.00000000 0.00000000 0.56552700 0.00000000 0.00000000 0.8901630 0.00000000 0.00000000 0.00000000 -0.00127200 0.00000000 0.0928210 0.00000000 0.00000000 0.00000000 1.00033200 0.00000000 0.0337740 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 84.2369100 0.12564300 0.00000000 0.00000000 23.2491900 0.49372000 0.00000000 0.00000000 7.1967600 0.58034300 0.00000000 0.00000000 3.4730770 0.00000000 0.32815400 0.00000000 1.1480500 0.00000000 0.76802700 0.00000000 0.3548110 0.00000000 0.00000000 1.00000000 A 47 $ SILVER (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 11190.7800000 0.06149500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1695.0770000 0.36840500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 372.6752000 0.68932500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 504.6162000 0.00000000 -0.11265800 0.00000000 0.00000000 0.00000000 0.00000000 109.8718000 0.00000000 0.08402800 0.00000000 0.00000000 0.00000000 0.00000000 35.2951300 0.00000000 0.96923400 0.00000000 0.00000000 0.00000000 0.00000000 31.5687700 0.00000000 0.00000000 -1.42202800 0.00000000 0.00000000 0.00000000 28.3439700 0.00000000 0.00000000 1.23409800 0.00000000 0.00000000 0.00000000 5.9451270 0.00000000 0.00000000 1.05568300 0.00000000 0.00000000 0.00000000 5.8002560 0.00000000 0.00000000 0.00000000 -0.41961700 0.00000000 0.00000000 2.1272560 0.00000000 0.00000000 0.00000000 0.48435000 0.00000000 0.00000000 0.7935510 0.00000000 0.00000000 0.00000000 0.79520300 0.00000000 0.00000000 0.9285440 0.00000000 0.00000000 0.00000000 0.00000000 -0.25230000 0.00000000 0.0972550 0.00000000 0.00000000 0.00000000 0.00000000 1.08739200 0.00000000 0.0349330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 504.6162000 0.15148000 0.00000000 0.00000000 0.00000000 0.00000000 109.8718000 0.60651400 0.00000000 0.00000000 0.00000000 0.00000000 35.2951300 0.40183000 0.00000000 0.00000000 0.00000000 0.00000000 31.5687700 0.00000000 -1.67336600 0.00000000 0.00000000 0.00000000 28.3439700 0.00000000 2.01897600 0.00000000 0.00000000 0.00000000 5.9451270 0.00000000 0.71268900 0.00000000 0.00000000 0.00000000 5.8002560 0.00000000 0.00000000 0.01430400 0.00000000 0.00000000 2.1272560 0.00000000 0.00000000 0.50719400 0.00000000 0.00000000 0.7935510 0.00000000 0.00000000 0.55397400 0.00000000 0.00000000 0.9285440 0.00000000 0.00000000 0.00000000 -0.00148100 0.00000000 0.0972550 0.00000000 0.00000000 0.00000000 1.00038800 0.00000000 0.0349330 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 89.9333500 0.12401600 0.00000000 0.00000000 24.8749600 0.49238300 0.00000000 0.00000000 7.7381910 0.58149700 0.00000000 0.00000000 3.7965570 0.00000000 0.33142600 0.00000000 1.2566440 0.00000000 0.76516300 0.00000000 0.3881330 0.00000000 0.00000000 1.00000000 A 48 $ CADMIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 11686.0900000 0.06142700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1770.1110000 0.36815700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 389.2090000 0.68957200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 527.6004000 0.00000000 -0.11259200 0.00000000 0.00000000 0.00000000 0.00000000 114.8329000 0.00000000 0.08327000 0.00000000 0.00000000 0.00000000 0.00000000 36.9582900 0.00000000 0.96979800 0.00000000 0.00000000 0.00000000 0.00000000 33.0154800 0.00000000 0.00000000 -1.40647100 0.00000000 0.00000000 0.00000000 29.5454300 0.00000000 0.00000000 1.21815600 0.00000000 0.00000000 0.00000000 6.2785080 0.00000000 0.00000000 1.05552000 0.00000000 0.00000000 0.00000000 6.1505960 0.00000000 0.00000000 0.00000000 -0.42292100 0.00000000 0.00000000 2.2597460 0.00000000 0.00000000 0.00000000 0.49877100 0.00000000 0.00000000 0.8414260 0.00000000 0.00000000 0.00000000 0.78507600 0.00000000 0.00000000 0.9490690 0.00000000 0.00000000 0.00000000 0.00000000 -0.22155500 0.00000000 0.1014880 0.00000000 0.00000000 0.00000000 0.00000000 1.08094400 0.00000000 0.0359870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 527.6004000 0.15180500 0.00000000 0.00000000 0.00000000 0.00000000 114.8329000 0.60776000 0.00000000 0.00000000 0.00000000 0.00000000 36.9582900 0.39996300 0.00000000 0.00000000 0.00000000 0.00000000 33.0154800 0.00000000 -1.60902400 0.00000000 0.00000000 0.00000000 29.5454300 0.00000000 1.95956800 0.00000000 0.00000000 0.00000000 6.2785080 0.00000000 0.70802700 0.00000000 0.00000000 0.00000000 6.1505960 0.00000000 0.00000000 0.01448200 0.00000000 0.00000000 2.2597460 0.00000000 0.00000000 0.51866100 0.00000000 0.00000000 0.8414260 0.00000000 0.00000000 0.54266600 0.00000000 0.00000000 0.9490690 0.00000000 0.00000000 0.00000000 -0.00154000 0.00000000 0.1014880 0.00000000 0.00000000 0.00000000 1.00041200 0.00000000 0.0359870 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 95.4727400 0.12308300 0.00000000 0.00000000 26.4819600 0.49167700 0.00000000 0.00000000 8.2828860 0.58154100 0.00000000 0.00000000 4.0821410 0.00000000 0.33794100 0.00000000 1.3572790 0.00000000 0.75916800 0.00000000 0.4208310 0.00000000 0.00000000 1.00000000 A 49 $ INDIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 12214.5470000 0.06124800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1848.9136000 0.36767500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 406.3683300 0.69013600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 550.4423000 0.00000000 -0.11270900 0.00000000 0.00000000 0.00000000 0.00000000 119.7744000 0.00000000 0.08344400 0.00000000 0.00000000 0.00000000 0.00000000 38.6692700 0.00000000 0.96968800 0.00000000 0.00000000 0.00000000 0.00000000 47.0293100 0.00000000 0.00000000 -0.27589500 0.00000000 0.00000000 0.00000000 22.4964200 0.00000000 0.00000000 0.05977300 0.00000000 0.00000000 0.00000000 6.6971170 0.00000000 0.00000000 1.08214800 0.00000000 0.00000000 0.00000000 6.5723600 0.00000000 0.00000000 0.00000000 -0.42848300 0.00000000 0.00000000 2.5021580 0.00000000 0.00000000 0.00000000 0.46336400 0.00000000 0.00000000 0.9420250 0.00000000 0.00000000 0.00000000 0.82196800 0.00000000 0.00000000 1.0012210 0.00000000 0.00000000 0.00000000 0.00000000 -0.43641700 0.00000000 0.1659700 0.00000000 0.00000000 0.00000000 0.00000000 1.18989300 0.00000000 0.0543400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 550.4423000 0.15237000 0.00000000 0.00000000 0.00000000 0.00000000 119.7744000 0.60965100 0.00000000 0.00000000 0.00000000 0.00000000 38.6692700 0.39702500 0.00000000 0.00000000 0.00000000 0.00000000 47.0293100 0.00000000 -0.14084800 0.00000000 0.00000000 0.00000000 22.4964200 0.00000000 0.52908700 0.00000000 0.00000000 0.00000000 6.6971170 0.00000000 0.66206800 0.00000000 0.00000000 0.00000000 6.5723600 0.00000000 0.00000000 0.01091300 0.00000000 0.00000000 2.5021580 0.00000000 0.00000000 0.50367600 0.00000000 0.00000000 0.9420250 0.00000000 0.00000000 0.55818100 0.00000000 0.00000000 1.0012210 0.00000000 0.00000000 0.00000000 0.02316300 0.00000000 0.1659700 0.00000000 0.00000000 0.00000000 0.99033100 0.00000000 0.0543400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 102.1735600 0.12055600 0.00000000 28.3946320 0.48849800 0.00000000 8.9248050 0.58501900 0.00000000 4.5353640 0.00000000 0.25085700 1.5371480 0.00000000 0.56931100 0.4994920 0.00000000 0.38406400 A 50 $ TIN (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 12741.6740000 0.06113500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1928.4692000 0.36729300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 423.8079700 0.69054500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 574.2875000 0.00000000 -0.11274600 0.00000000 0.00000000 0.00000000 0.00000000 124.9537000 0.00000000 0.08286300 0.00000000 0.00000000 0.00000000 0.00000000 40.3957600 0.00000000 0.97015100 0.00000000 0.00000000 0.00000000 0.00000000 48.8066200 0.00000000 0.00000000 -0.28245300 0.00000000 0.00000000 0.00000000 23.8358800 0.00000000 0.00000000 0.06605600 0.00000000 0.00000000 0.00000000 7.0482960 0.00000000 0.00000000 1.08198700 0.00000000 0.00000000 0.00000000 6.9733780 0.00000000 0.00000000 0.00000000 -0.43403600 0.00000000 0.00000000 2.6930400 0.00000000 0.00000000 0.00000000 0.46102900 0.00000000 0.00000000 1.0259580 0.00000000 0.00000000 0.00000000 0.82855800 0.00000000 0.00000000 1.1314630 0.00000000 0.00000000 0.00000000 0.00000000 -0.52520800 0.00000000 0.2034090 0.00000000 0.00000000 0.00000000 0.00000000 1.22922600 0.00000000 0.0705640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 574.2875000 0.15258000 0.00000000 0.00000000 0.00000000 0.00000000 124.9537000 0.61101100 0.00000000 0.00000000 0.00000000 0.00000000 40.3957600 0.39515500 0.00000000 0.00000000 0.00000000 0.00000000 48.8066200 0.00000000 -0.15096300 0.00000000 0.00000000 0.00000000 23.8358800 0.00000000 0.53996800 0.00000000 0.00000000 0.00000000 7.0482960 0.00000000 0.66048200 0.00000000 0.00000000 0.00000000 6.9733780 0.00000000 0.00000000 0.01195100 0.00000000 0.00000000 2.6930400 0.00000000 0.00000000 0.50671900 0.00000000 0.00000000 1.0259580 0.00000000 0.00000000 0.55291100 0.00000000 0.00000000 1.1314630 0.00000000 0.00000000 0.00000000 0.02107100 0.00000000 0.2034090 0.00000000 0.00000000 0.00000000 0.99059100 0.00000000 0.0705640 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 108.0563000 0.11982400 0.00000000 30.1315760 0.48759100 0.00000000 9.5300360 0.58498700 0.00000000 4.9626100 0.00000000 0.25294900 1.7120830 0.00000000 0.57276100 0.5771950 0.00000000 0.36903900 A 51 $ ANTIMONY (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 13289.3830000 0.06098400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2010.5218000 0.36684900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 441.6981500 0.69105000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 598.8890000 0.00000000 -0.11272000 0.00000000 0.00000000 0.00000000 0.00000000 130.0385000 0.00000000 0.08264400 0.00000000 0.00000000 0.00000000 0.00000000 42.1328600 0.00000000 0.97025800 0.00000000 0.00000000 0.00000000 0.00000000 51.5133300 0.00000000 0.00000000 -0.27704300 0.00000000 0.00000000 0.00000000 24.4359500 0.00000000 0.00000000 0.05750300 0.00000000 0.00000000 0.00000000 7.4209310 0.00000000 0.00000000 1.08470300 0.00000000 0.00000000 0.00000000 7.3142350 0.00000000 0.00000000 0.00000000 -0.44038100 0.00000000 0.00000000 2.8440530 0.00000000 0.00000000 0.00000000 0.47373400 0.00000000 0.00000000 1.1058550 0.00000000 0.00000000 0.00000000 0.82213500 0.00000000 0.00000000 1.2786370 0.00000000 0.00000000 0.00000000 0.00000000 -0.60169500 0.00000000 0.2412320 0.00000000 0.00000000 0.00000000 0.00000000 1.25869200 0.00000000 0.0866300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 598.8890000 0.15306700 0.00000000 0.00000000 0.00000000 0.00000000 130.0385000 0.61359700 0.00000000 0.00000000 0.00000000 0.00000000 42.1328600 0.39169900 0.00000000 0.00000000 0.00000000 0.00000000 51.5133300 0.00000000 -0.13787000 0.00000000 0.00000000 0.00000000 24.4359500 0.00000000 0.53635500 0.00000000 0.00000000 0.00000000 7.4209310 0.00000000 0.65086800 0.00000000 0.00000000 0.00000000 7.3142350 0.00000000 0.00000000 0.01530500 0.00000000 0.00000000 2.8440530 0.00000000 0.00000000 0.51608300 0.00000000 0.00000000 1.1058550 0.00000000 0.00000000 0.53875700 0.00000000 0.00000000 1.2786370 0.00000000 0.00000000 0.00000000 0.02225300 0.00000000 0.2412320 0.00000000 0.00000000 0.00000000 0.98964300 0.00000000 0.0866300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 115.8095500 0.11662800 0.00000000 32.3058350 0.48343600 0.00000000 10.2503280 0.59014000 0.00000000 5.4862100 0.00000000 0.24836600 1.9216200 0.00000000 0.57431500 0.6660630 0.00000000 0.36430400 A 52 $ TELLERIUM (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 13796.5600000 0.06108600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2088.8798000 0.36696300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 459.3931900 0.69079400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 623.2631000 0.00000000 -0.11282000 0.00000000 0.00000000 0.00000000 0.00000000 135.3600000 0.00000000 0.08225200 0.00000000 0.00000000 0.00000000 0.00000000 44.0004800 0.00000000 0.97060100 0.00000000 0.00000000 0.00000000 0.00000000 54.1907800 0.00000000 0.00000000 -0.27441200 0.00000000 0.00000000 0.00000000 25.8203900 0.00000000 0.00000000 0.05183000 0.00000000 0.00000000 0.00000000 7.8095830 0.00000000 0.00000000 1.08762200 0.00000000 0.00000000 0.00000000 7.7642170 0.00000000 0.00000000 0.00000000 -0.44673100 0.00000000 0.00000000 3.0439320 0.00000000 0.00000000 0.00000000 0.46947000 0.00000000 0.00000000 1.1992530 0.00000000 0.00000000 0.00000000 0.82981100 0.00000000 0.00000000 1.3403640 0.00000000 0.00000000 0.00000000 0.00000000 -0.59047000 0.00000000 0.2780880 0.00000000 0.00000000 0.00000000 0.00000000 1.28196800 0.00000000 0.0967260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 623.2631000 0.15341900 0.00000000 0.00000000 0.00000000 0.00000000 135.3600000 0.61490000 0.00000000 0.00000000 0.00000000 0.00000000 44.0004800 0.38951600 0.00000000 0.00000000 0.00000000 0.00000000 54.1907800 0.00000000 -0.14333100 0.00000000 0.00000000 0.00000000 25.8203900 0.00000000 0.53918800 0.00000000 0.00000000 0.00000000 7.8095830 0.00000000 0.65228500 0.00000000 0.00000000 0.00000000 7.7642170 0.00000000 0.00000000 0.01274600 0.00000000 0.00000000 3.0439320 0.00000000 0.00000000 0.52212300 0.00000000 0.00000000 1.1992530 0.00000000 0.00000000 0.53266100 0.00000000 0.00000000 1.3403640 0.00000000 0.00000000 0.00000000 0.02558800 0.00000000 0.2780880 0.00000000 0.00000000 0.00000000 0.98710200 0.00000000 0.0967260 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 121.4083000 0.11691400 0.00000000 34.0152170 0.48355600 0.00000000 10.8691380 0.58838600 0.00000000 5.8031110 0.00000000 0.26019400 2.0580660 0.00000000 0.57977600 0.7328300 0.00000000 0.34055800 A 53 $ IODINE (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 14351.1860000 0.06100300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2173.0741000 0.36664000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 477.8720500 0.69113100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 648.1887000 0.00000000 -0.11285100 0.00000000 0.00000000 0.00000000 0.00000000 140.3064000 0.00000000 0.08322800 0.00000000 0.00000000 0.00000000 0.00000000 45.6988000 0.00000000 0.96975200 0.00000000 0.00000000 0.00000000 0.00000000 56.6946900 0.00000000 0.00000000 -0.27369700 0.00000000 0.00000000 0.00000000 27.4887500 0.00000000 0.00000000 0.04650000 0.00000000 0.00000000 0.00000000 8.2090960 0.00000000 0.00000000 1.09157600 0.00000000 0.00000000 0.00000000 8.1916790 0.00000000 0.00000000 0.00000000 -0.45082800 0.00000000 0.00000000 3.2445960 0.00000000 0.00000000 0.00000000 0.46320900 0.00000000 0.00000000 1.3004890 0.00000000 0.00000000 0.00000000 0.83863600 0.00000000 0.00000000 1.4513800 0.00000000 0.00000000 0.00000000 0.00000000 -0.66585200 0.00000000 0.3281030 0.00000000 0.00000000 0.00000000 0.00000000 1.32858400 0.00000000 0.1150760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 648.1887000 0.15411400 0.00000000 0.00000000 0.00000000 0.00000000 140.3064000 0.61946200 0.00000000 0.00000000 0.00000000 0.00000000 45.6988000 0.38375800 0.00000000 0.00000000 0.00000000 0.00000000 56.6946900 0.00000000 -0.15232200 0.00000000 0.00000000 0.00000000 27.4887500 0.00000000 0.54376900 0.00000000 0.00000000 0.00000000 8.2090960 0.00000000 0.65616800 0.00000000 0.00000000 0.00000000 8.1916790 0.00000000 0.00000000 0.01187000 0.00000000 0.00000000 3.2445960 0.00000000 0.00000000 0.52652500 0.00000000 0.00000000 1.3004890 0.00000000 0.00000000 0.52660800 0.00000000 0.00000000 1.4513800 0.00000000 0.00000000 0.00000000 0.02754100 0.00000000 0.3281030 0.00000000 0.00000000 0.00000000 0.98513700 0.00000000 0.1150760 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 128.0902600 0.11586400 0.00000000 35.9823780 0.48204900 0.00000000 11.5511160 0.58944500 0.00000000 6.1461520 0.00000000 0.26818200 2.2209370 0.00000000 0.58006100 0.8099120 0.00000000 0.32622600 A 54 $ XENON (15s,12p,6d) -> [6s,5p,3d] $ S-TYPE FUNCTIONS 15 6 0 14902.2360000 0.06099700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2256.5383000 0.36662900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 496.3731700 0.69111500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 673.6611000 0.00000000 -0.11291300 0.00000000 0.00000000 0.00000000 0.00000000 145.8491000 0.00000000 0.08290500 0.00000000 0.00000000 0.00000000 0.00000000 47.5770800 0.00000000 0.97002900 0.00000000 0.00000000 0.00000000 0.00000000 59.1675200 0.00000000 0.00000000 -0.27397700 0.00000000 0.00000000 0.00000000 28.6115900 0.00000000 0.00000000 0.04553000 0.00000000 0.00000000 0.00000000 8.5965960 0.00000000 0.00000000 1.09252800 0.00000000 0.00000000 0.00000000 8.6386760 0.00000000 0.00000000 0.00000000 -0.45584100 0.00000000 0.00000000 3.4628180 0.00000000 0.00000000 0.00000000 0.46173600 0.00000000 0.00000000 1.4010400 0.00000000 0.00000000 0.00000000 0.84428800 0.00000000 0.00000000 1.5784740 0.00000000 0.00000000 0.00000000 0.00000000 -0.72777200 0.00000000 0.3750810 0.00000000 0.00000000 0.00000000 0.00000000 1.36279700 0.00000000 0.1331790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 673.6611000 0.15442700 0.00000000 0.00000000 0.00000000 0.00000000 145.8491000 0.62061700 0.00000000 0.00000000 0.00000000 0.00000000 47.5770800 0.38200400 0.00000000 0.00000000 0.00000000 0.00000000 59.1675200 0.00000000 -0.15185700 0.00000000 0.00000000 0.00000000 28.6115900 0.00000000 0.54715100 0.00000000 0.00000000 0.00000000 8.5965960 0.00000000 0.65195400 0.00000000 0.00000000 0.00000000 8.6386760 0.00000000 0.00000000 0.00958500 0.00000000 0.00000000 3.4628180 0.00000000 0.00000000 0.52981900 0.00000000 0.00000000 1.4010400 0.00000000 0.00000000 0.52359800 0.00000000 0.00000000 1.5784740 0.00000000 0.00000000 0.00000000 0.02807200 0.00000000 0.3750810 0.00000000 0.00000000 0.00000000 0.98426400 0.00000000 0.1331790 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 134.9133100 0.11501100 0.00000000 37.9563870 0.48159500 0.00000000 12.2274750 0.58961300 0.00000000 6.6004930 0.00000000 0.27188400 2.3980510 0.00000000 0.58555700 0.8864820 0.00000000 0.31274600 ergo-3.8/basis/STO-6G0000755000175000017500000014770713427502153011231 00000000000000$Basis = STO-6G $Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Ne: W.J. Hehre, R.F. Stewart and J.A. Pople, $ J. Chem. Phys. 51, 2657 (1969). $ Na - Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart and J.A. Pople, $ J. Chem. Phys. 52, 2769 (1970). $ A 1 $ HYDROGEN (6S) -> [1S] $ S-TYPE FUNCTIONS 6 1 0 35.5232212 0.00916360 6.5131437 0.04936149 1.8221429 0.16853830 0.6259553 0.37056280 0.2430767 0.41649153 0.1001124 0.13033408 A 2 $ HELIUM (6S) -> [1S] $ S-TYPE FUNCTIONS 6 1 0 65.9845682 0.00916360 12.0981984 0.04936149 3.3846399 0.16853830 1.1627152 0.37056280 0.4515163 0.41649153 0.1859594 0.13033408 A 3 $ LITHIUM (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 167.1758462 0.00916360 0.00000000 30.6515084 0.04936149 0.00000000 8.5751875 0.16853830 0.00000000 2.9458083 0.37056280 0.00000000 1.1439436 0.41649153 0.00000000 0.4711391 0.13033408 0.00000000 6.5975640 0.00000000 -0.01325279 1.3058301 0.00000000 -0.04699171 0.4058510 0.00000000 -0.03378537 0.1561455 0.00000000 0.25024179 0.0678141 0.00000000 0.59511725 0.0310842 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 6.5975640 0.00375970 1.3058301 0.03767937 0.4058510 0.17389674 0.1561455 0.41803643 0.0678141 0.42585955 0.0310842 0.10170830 A 4 $ BERYLLIUM (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 312.8704937 0.00916360 0.00000000 57.3644625 0.04936149 0.00000000 16.0485094 0.16853830 0.00000000 5.5130961 0.37056280 0.00000000 2.1408966 0.41649153 0.00000000 0.8817394 0.13033408 0.00000000 13.6332474 0.00000000 -0.01325279 2.6983755 0.00000000 -0.04699171 0.8386531 0.00000000 -0.03378537 0.3226601 0.00000000 0.25024179 0.1401315 0.00000000 0.59511725 0.0642325 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 13.6332474 0.00375970 2.6983755 0.03767937 0.8386531 0.17389674 0.3226601 0.41803643 0.1401315 0.42585955 0.0642325 0.10170830 A 5 $ BORON (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 519.9159 0.00916360 0.00000000 95.3260 0.04936149 0.00000000 26.6688 0.16853830 0.00000000 9.1614 0.37056280 0.00000000 3.5577 0.41649153 0.00000000 1.4652 0.13033408 0.00000000 21.3481 0.00000000 -0.01325279 4.2253 0.00000000 -0.04699171 1.3132 0.00000000 -0.03378537 0.5052 0.00000000 0.25024179 0.2194 0.00000000 0.59511725 0.1006 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 21.3481 0.00375970 4.2253 0.03767937 1.3132 0.17389674 0.5052 0.41803643 0.2194 0.42585955 0.1006 0.10170830 A 6 $ CARBON (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 742.7370491 0.00916360 0.00000000 136.1800249 0.04936149 0.00000000 38.0982635 0.16853830 0.00000000 13.0877818 0.37056280 0.00000000 5.0823686 0.41649153 0.00000000 2.0932001 0.13033408 0.00000000 30.4972395 0.00000000 -0.01325279 6.0361996 0.00000000 -0.04699171 1.8760463 0.00000000 -0.03378537 0.7217826 0.00000000 0.25024179 0.3134707 0.00000000 0.59511725 0.1436866 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 30.4972395 0.00375970 6.0361996 0.03767937 1.8760463 0.17389674 0.7217826 0.41803643 0.3134707 0.42585955 0.1436866 0.10170830 A 7 $ NITROGEN (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 1027.8284580 0.00916360 0.00000000 188.4512226 0.04936149 0.00000000 52.7218610 0.16853830 0.00000000 18.1113822 0.37056280 0.00000000 7.0331797 0.41649153 0.00000000 2.8966518 0.13033408 0.00000000 39.1988079 0.00000000 -0.01325279 7.7584671 0.00000000 -0.04699171 2.4113258 0.00000000 -0.03378537 0.9277239 0.00000000 0.25024179 0.4029111 0.00000000 0.59511725 0.1846837 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 39.1988079 0.00375970 7.7584671 0.03767937 2.4113258 0.17389674 0.9277239 0.41803643 0.4029111 0.42585955 0.1846837 0.10170830 A 8 $ OXYGEN (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 1355.5842340 0.00916360 0.00000000 248.5448855 0.04936149 0.00000000 69.5339023 0.16853830 0.00000000 23.8867721 0.37056280 0.00000000 9.2759326 0.41649153 0.00000000 3.8203413 0.13033408 0.00000000 52.1877620 0.00000000 -0.01325279 10.3293201 0.00000000 -0.04699171 3.2103450 0.00000000 -0.03378537 1.2351354 0.00000000 0.25024179 0.5364202 0.00000000 0.59511725 0.2458806 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 52.1877620 0.00375970 10.3293201 0.03767937 3.2103450 0.17389674 1.2351354 0.41803643 0.5364202 0.42585955 0.2458806 0.10170830 A 9 $ FLUORINE (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 1728.6265740 0.00916360 0.00000000 316.9417900 0.04936149 0.00000000 88.6688914 0.16853830 0.00000000 30.4601573 0.37056280 0.00000000 11.8285704 0.41649153 0.00000000 4.8716585 0.13033408 0.00000000 67.0322809 0.00000000 -0.01325279 13.2674378 0.00000000 -0.04699171 4.1235098 0.00000000 -0.03378537 1.5864628 0.00000000 0.25024179 0.6890019 0.00000000 0.59511725 0.3158200 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 67.0322809 0.00375970 13.2674378 0.03767937 4.1235098 0.17389674 1.5864628 0.41803643 0.6890019 0.42585955 0.3158200 0.10170830 A 10 $ NEON (12S,6P) -> [2S,1P] $ S-TYPE FUNCTIONS 12 2 0 2146.9554750 0.00916360 0.00000000 393.6419362 0.04936149 0.00000000 110.1268283 0.16853830 0.00000000 37.8315378 0.37056280 0.00000000 14.6910932 0.41649153 0.00000000 6.0506035 0.13033408 0.00000000 85.5044292 0.00000000 -0.01325279 16.9235580 0.00000000 -0.04699171 5.2598292 0.00000000 -0.03378537 2.0236459 0.00000000 0.25024179 0.8788708 0.00000000 0.59511725 0.4028508 0.00000000 0.24070618 $ P-TYPE FUNCTIONS 6 1 0 85.5044292 0.00375970 16.9235580 0.03767937 5.2598292 0.17389674 2.0236459 0.41803643 0.8788708 0.42585955 0.4028508 0.10170830 A 11 $ SODIUM (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 2600.7567710 0.00916360 0.00000000 0.00000000 476.8459071 0.04936149 0.00000000 0.00000000 133.4043010 0.16853830 0.00000000 0.00000000 45.8279779 0.37056280 0.00000000 0.00000000 17.7963449 0.41649153 0.00000000 0.00000000 7.3295176 0.13033408 0.00000000 0.00000000 124.8424044 0.00000000 -0.01325279 0.00000000 24.7095699 0.00000000 -0.04699171 0.00000000 7.6797159 0.00000000 -0.03378537 0.00000000 2.9546635 0.00000000 0.25024179 0.00000000 1.2832124 0.00000000 0.59511725 0.00000000 0.5881901 0.00000000 0.24070618 0.00000000 9.4330060 0.00000000 0.00000000 -0.00794313 2.5262438 0.00000000 0.00000000 -0.07100264 0.9473683 0.00000000 0.00000000 -0.17850269 0.4240594 0.00000000 0.00000000 0.15106351 0.2098454 0.00000000 0.00000000 0.73549148 0.1081471 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 124.8424044 0.00375970 0.00000000 24.7095699 0.03767937 0.00000000 7.6797159 0.17389674 0.00000000 2.9546635 0.41803643 0.00000000 1.2832124 0.42585955 0.00000000 0.5881901 0.10170830 0.00000000 9.4330060 0.00000000 -0.00713936 2.5262438 0.00000000 -0.01829277 0.9473683 0.00000000 0.07621621 0.4240594 0.00000000 0.41450986 0.2098454 0.00000000 0.48896215 0.1081471 0.00000000 0.10588165 A 12 $ MAGNESIUM (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 2600.7567710 0.00916360 0.00000000 0.00000000 476.8459071 0.04936149 0.00000000 0.00000000 133.4043010 0.16853830 0.00000000 0.00000000 45.8279779 0.37056280 0.00000000 0.00000000 17.7963449 0.41649153 0.00000000 0.00000000 7.3295176 0.13033408 0.00000000 0.00000000 124.8424044 0.00000000 -0.01325279 0.00000000 24.7095699 0.00000000 -0.04699171 0.00000000 7.6797159 0.00000000 -0.03378537 0.00000000 2.9546635 0.00000000 0.25024179 0.00000000 1.2832124 0.00000000 0.59511725 0.00000000 0.5881901 0.00000000 0.24070618 0.00000000 9.4330060 0.00000000 0.00000000 -0.00794313 2.5262438 0.00000000 0.00000000 -0.07100264 0.9473683 0.00000000 0.00000000 -0.17850269 0.4240594 0.00000000 0.00000000 0.15106351 0.2098454 0.00000000 0.00000000 0.73549148 0.1081471 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 124.8424044 0.00375970 0.00000000 24.7095699 0.03767937 0.00000000 7.6797159 0.17389674 0.00000000 2.9546635 0.41803643 0.00000000 1.2832124 0.42585955 0.00000000 0.5881901 0.10170830 0.00000000 9.4330060 0.00000000 -0.00713936 2.5262438 0.00000000 -0.01829277 0.9473683 0.00000000 0.07621621 0.4240594 0.00000000 0.41450986 0.2098454 0.00000000 0.48896215 0.1081471 0.00000000 0.10588165 A 13 $ ALUMINUM (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 3644.5863880 0.00916360 0.00000000 0.00000000 668.2309248 0.04936149 0.00000000 0.00000000 186.9469321 0.16853830 0.00000000 0.00000000 64.2213167 0.37056280 0.00000000 0.00000000 24.9390166 0.41649153 0.00000000 0.00000000 10.2712643 0.13033408 0.00000000 0.00000000 195.9641441 0.00000000 -0.01325279 0.00000000 38.7864183 0.00000000 -0.04699171 0.00000000 12.0547899 0.00000000 -0.03378537 0.00000000 4.6379122 0.00000000 0.25024179 0.00000000 2.0142484 0.00000000 0.59511725 0.00000000 0.9232774 0.00000000 0.24070618 0.00000000 8.9016775 0.00000000 0.00000000 -0.00794313 2.3839492 0.00000000 0.00000000 -0.07100264 0.8940063 0.00000000 0.00000000 -0.17850269 0.4001736 0.00000000 0.00000000 0.15106351 0.1980255 0.00000000 0.00000000 0.73549148 0.1020555 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 195.9641441 0.00375970 0.00000000 38.7864183 0.03767937 0.00000000 12.0547899 0.17389674 0.00000000 4.6379122 0.41803643 0.00000000 2.0142484 0.42585955 0.00000000 0.9232774 0.10170830 0.00000000 8.9016775 0.00000000 -0.00713936 2.3839492 0.00000000 -0.01829277 0.8940063 0.00000000 0.07621621 0.4001736 0.00000000 0.41450986 0.1980255 0.00000000 0.48896215 0.1020555 0.00000000 0.10588165 A 14 $ SILICON (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 4229.2617370 0.00916360 0.00000000 0.00000000 775.4305100 0.04936149 0.00000000 0.00000000 216.9375129 0.16853830 0.00000000 0.00000000 74.5238907 0.37056280 0.00000000 0.00000000 28.9398076 0.41649153 0.00000000 0.00000000 11.9190109 0.13033408 0.00000000 0.00000000 240.4904849 0.00000000 -0.01325279 0.00000000 47.5993432 0.00000000 -0.04699171 0.00000000 14.7938404 0.00000000 -0.03378537 0.00000000 5.6917236 0.00000000 0.25024179 0.00000000 2.4719195 0.00000000 0.59511725 0.00000000 1.1330615 0.00000000 0.24070618 0.00000000 9.4330060 0.00000000 0.00000000 -0.00794313 2.5262438 0.00000000 0.00000000 -0.07100264 0.9473683 0.00000000 0.00000000 -0.17850269 0.4240594 0.00000000 0.00000000 0.15106351 0.2098454 0.00000000 0.00000000 0.73549148 0.1081471 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 240.4904849 0.00375970 0.00000000 47.5993432 0.03767937 0.00000000 14.7938404 0.17389674 0.00000000 5.6917236 0.41803643 0.00000000 2.4719195 0.42585955 0.00000000 1.1330615 0.10170830 0.00000000 9.4330060 0.00000000 -0.00713936 2.5262438 0.00000000 -0.01829277 0.9473683 0.00000000 0.07621621 0.4240594 0.00000000 0.41450986 0.2098454 0.00000000 0.48896215 0.1081471 0.00000000 0.10588165 A 15 $ PHOSPHORUS (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 4857.4123710 0.00916360 0.00000000 0.00000000 890.6012410 0.04936149 0.00000000 0.00000000 249.1581331 0.16853830 0.00000000 0.00000000 85.5925434 0.37056280 0.00000000 0.00000000 33.2380893 0.41649153 0.00000000 0.00000000 13.6892807 0.13033408 0.00000000 0.00000000 290.6649590 0.00000000 -0.01325279 0.00000000 57.5301810 0.00000000 -0.04699171 0.00000000 17.8803374 0.00000000 -0.03378537 0.00000000 6.8792103 0.00000000 0.25024179 0.00000000 2.9876457 0.00000000 0.59511725 0.00000000 1.3694566 0.00000000 0.24070618 0.00000000 11.1193965 0.00000000 0.00000000 -0.00794313 2.9778743 0.00000000 0.00000000 -0.07100264 1.1167345 0.00000000 0.00000000 -0.17850269 0.4998709 0.00000000 0.00000000 0.15106351 0.2473606 0.00000000 0.00000000 0.73549148 0.1274811 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 290.6649590 0.00375970 0.00000000 57.5301810 0.03767937 0.00000000 17.8803374 0.17389674 0.00000000 6.8792103 0.41803643 0.00000000 2.9876457 0.42585955 0.00000000 1.3694566 0.10170830 0.00000000 11.1193965 0.00000000 -0.00713936 2.9778743 0.00000000 -0.01829277 1.1167345 0.00000000 0.07621621 0.4998709 0.00000000 0.41450986 0.2473606 0.00000000 0.48896215 0.1274811 0.00000000 0.10588165 A 16 $ SULFUR (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 5529.0382890 0.00916360 0.00000000 0.00000000 1013.7431180 0.04936149 0.00000000 0.00000000 283.6087927 0.16853830 0.00000000 0.00000000 97.4272747 0.37056280 0.00000000 0.00000000 37.8338618 0.41649153 0.00000000 0.00000000 15.5820736 0.13033408 0.00000000 0.00000000 345.5896791 0.00000000 -0.01325279 0.00000000 68.4012165 0.00000000 -0.04699171 0.00000000 21.2590471 0.00000000 -0.03378537 0.00000000 8.1791217 0.00000000 0.25024179 0.00000000 3.5521981 0.00000000 0.59511725 0.00000000 1.6282323 0.00000000 0.24070618 0.00000000 12.9443944 0.00000000 0.00000000 -0.00794313 3.4666251 0.00000000 0.00000000 -0.07100264 1.3000212 0.00000000 0.00000000 -0.17850269 0.5819134 0.00000000 0.00000000 0.15106351 0.2879593 0.00000000 0.00000000 0.73549148 0.1484043 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 345.5896791 0.00375970 0.00000000 68.4012165 0.03767937 0.00000000 21.2590471 0.17389674 0.00000000 8.1791217 0.41803643 0.00000000 3.5521981 0.42585955 0.00000000 1.6282323 0.10170830 0.00000000 12.9443944 0.00000000 -0.00713936 3.4666251 0.00000000 -0.01829277 1.3000212 0.00000000 0.07621621 0.5819134 0.00000000 0.41450986 0.2879593 0.00000000 0.48896215 0.1484043 0.00000000 0.10588165 A 17 $ CHLORINE (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 6236.5455250 0.00916360 0.00000000 0.00000000 1143.4637950 0.04936149 0.00000000 0.00000000 319.8999635 0.16853830 0.00000000 0.00000000 109.8942714 0.37056280 0.00000000 0.00000000 42.6751614 0.41649153 0.00000000 0.00000000 17.5759881 0.13033408 0.00000000 0.00000000 403.9729660 0.00000000 -0.01325279 0.00000000 79.9567927 0.00000000 -0.04699171 0.00000000 24.8505116 0.00000000 -0.03378537 0.00000000 9.5608875 0.00000000 0.25024179 0.00000000 4.1523000 0.00000000 0.59511725 0.00000000 1.9033029 0.00000000 0.24070618 0.00000000 13.5835287 0.00000000 0.00000000 -0.00794313 3.6377910 0.00000000 0.00000000 -0.07100264 1.3642103 0.00000000 0.00000000 -0.17850269 0.6106456 0.00000000 0.00000000 0.15106351 0.3021774 0.00000000 0.00000000 0.73549148 0.1557318 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 403.9729660 0.00375970 0.00000000 79.9567927 0.03767937 0.00000000 24.8505116 0.17389674 0.00000000 9.5608875 0.41803643 0.00000000 4.1523000 0.42585955 0.00000000 1.9033029 0.10170830 0.00000000 13.5835287 0.00000000 -0.00713936 3.6377910 0.00000000 -0.01829277 1.3642103 0.00000000 0.07621621 0.6106456 0.00000000 0.41450986 0.3021774 0.00000000 0.48896215 0.1557318 0.00000000 0.10588165 A 18 $ ARGON (18S,12P) -> [3S,2P] $ S-TYPE FUNCTIONS 18 3 0 6994.6738140 0.00916360 0.00000000 0.00000000 1282.4657870 0.04936149 0.00000000 0.00000000 358.7877117 0.16853830 0.00000000 0.00000000 123.2532624 0.37056280 0.00000000 0.00000000 47.8628486 0.41649153 0.00000000 0.00000000 19.7125642 0.13033408 0.00000000 0.00000000 468.2992148 0.00000000 -0.01325279 0.00000000 92.6886361 0.00000000 -0.04699171 0.00000000 28.8075590 0.00000000 -0.03378537 0.00000000 11.0833063 0.00000000 0.25024179 0.00000000 4.8134875 0.00000000 0.59511725 0.00000000 2.2063735 0.00000000 0.24070618 0.00000000 16.7219091 0.00000000 0.00000000 -0.00794313 4.4782775 0.00000000 0.00000000 -0.07100264 1.6794016 0.00000000 0.00000000 -0.17850269 0.7517310 0.00000000 0.00000000 0.15106351 0.3719934 0.00000000 0.00000000 0.73549148 0.1917126 0.00000000 0.00000000 0.27605931 $ P-TYPE FUNCTIONS 12 2 0 468.2992148 0.00375970 0.00000000 92.6886361 0.03767937 0.00000000 28.8075590 0.17389674 0.00000000 11.0833063 0.41803643 0.00000000 4.8134875 0.42585955 0.00000000 2.2063735 0.10170830 0.00000000 16.7219091 0.00000000 -0.00713936 4.4782775 0.00000000 -0.01829277 1.6794016 0.00000000 0.07621621 0.7517310 0.00000000 0.41450986 0.3719934 0.00000000 0.48896215 0.1917126 0.00000000 0.10588165 A 19 $ POTASSIUM (24S,18P) -> [4S,3P] $ S-TYPE FUNCTIONS 24 4 0 8001.3214120 0.00916360 0.00000000 0.00000000 0.00000000 1467.0335220 0.04936149 0.00000000 0.00000000 0.00000000 410.4231128 0.16853830 0.00000000 0.00000000 0.00000000 140.9914163 0.37056280 0.00000000 0.00000000 0.00000000 54.7510928 0.41649153 0.00000000 0.00000000 0.00000000 22.5495236 0.13033408 0.00000000 0.00000000 0.00000000 543.3465051 0.00000000 -0.01325279 0.00000000 0.00000000 107.5424534 0.00000000 -0.04699171 0.00000000 0.00000000 33.4241144 0.00000000 -0.03378537 0.00000000 0.00000000 12.8594616 0.00000000 0.25024179 0.00000000 0.00000000 5.5848729 0.00000000 0.59511725 0.00000000 0.00000000 2.5599559 0.00000000 0.24070618 0.00000000 0.00000000 23.2937496 0.00000000 0.00000000 -0.00794313 0.00000000 6.2382754 0.00000000 0.00000000 -0.07100264 0.00000000 2.3394196 0.00000000 0.00000000 -0.17850269 0.00000000 1.0471672 0.00000000 0.00000000 0.15106351 0.00000000 0.5181897 0.00000000 0.00000000 0.73549148 0.00000000 0.2670571 0.00000000 0.00000000 0.27605931 0.00000000 2.7919960 0.00000000 0.00000000 0.00000000 0.00377506 0.8983681 0.00000000 0.00000000 0.00000000 -0.05585965 0.3838418 0.00000000 0.00000000 0.00000000 -0.31929460 0.1914082 0.00000000 0.00000000 0.00000000 -0.02764780 0.1033137 0.00000000 0.00000000 0.00000000 0.90491990 0.0574485 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 543.3465051 0.00375970 0.00000000 0.00000000 107.5424534 0.03767937 0.00000000 0.00000000 33.4241144 0.17389674 0.00000000 0.00000000 12.8594616 0.41803643 0.00000000 0.00000000 5.5848729 0.42585955 0.00000000 0.00000000 2.5599559 0.10170830 0.00000000 0.00000000 23.2937496 0.00000000 -0.00713936 0.00000000 6.2382754 0.00000000 -0.01829277 0.00000000 2.3394196 0.00000000 0.07621621 0.00000000 1.0471672 0.00000000 0.41450986 0.00000000 0.5181897 0.00000000 0.48896215 0.00000000 0.2670571 0.00000000 0.10588165 0.00000000 2.7919960 0.00000000 0.00000000 -0.00705208 0.8983681 0.00000000 0.00000000 -0.05259505 0.3838418 0.00000000 0.00000000 -0.03773450 0.1914082 0.00000000 0.00000000 0.38747730 0.1033137 0.00000000 0.00000000 0.57916720 0.0574485 0.00000000 0.00000000 0.12218170 A 20 $ CALCIUM (24S,18P) -> [4S,3P] $ S-TYPE FUNCTIONS 24 4 0 8857.1570420 0.00916360 0.00000000 0.00000000 0.00000000 1623.9500480 0.04936149 0.00000000 0.00000000 0.00000000 454.3227021 0.16853830 0.00000000 0.00000000 0.00000000 156.0721100 0.37056280 0.00000000 0.00000000 0.00000000 60.6073675 0.41649153 0.00000000 0.00000000 0.00000000 24.9614609 0.13033408 0.00000000 0.00000000 0.00000000 617.5690999 0.00000000 -0.01325279 0.00000000 0.00000000 122.2330419 0.00000000 -0.04699171 0.00000000 0.00000000 37.9899383 0.00000000 -0.03378537 0.00000000 0.00000000 14.6160986 0.00000000 0.25024179 0.00000000 0.00000000 6.3477816 0.00000000 0.59511725 0.00000000 0.00000000 2.9096527 0.00000000 0.24070618 0.00000000 0.00000000 27.9066051 0.00000000 0.00000000 -0.00794313 0.00000000 7.4736395 0.00000000 0.00000000 -0.07100264 0.00000000 2.8026942 0.00000000 0.00000000 -0.17850269 0.00000000 1.2545375 0.00000000 0.00000000 0.15106351 0.00000000 0.6208067 0.00000000 0.00000000 0.73549148 0.00000000 0.3199424 0.00000000 0.00000000 0.27605931 0.00000000 2.5253440 0.00000000 0.00000000 0.00000000 0.00377506 0.8125687 0.00000000 0.00000000 0.00000000 -0.05585965 0.3471827 0.00000000 0.00000000 0.00000000 -0.31929460 0.1731276 0.00000000 0.00000000 0.00000000 -0.02764780 0.0934467 0.00000000 0.00000000 0.00000000 0.90491990 0.0519618 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 617.5690999 0.00375970 0.00000000 0.00000000 122.2330419 0.03767937 0.00000000 0.00000000 37.9899383 0.17389674 0.00000000 0.00000000 14.6160986 0.41803643 0.00000000 0.00000000 6.3477816 0.42585955 0.00000000 0.00000000 2.9096527 0.10170830 0.00000000 0.00000000 27.9066051 0.00000000 -0.00713936 0.00000000 7.4736395 0.00000000 -0.01829277 0.00000000 2.8026942 0.00000000 0.07621621 0.00000000 1.2545375 0.00000000 0.41450986 0.00000000 0.6208067 0.00000000 0.48896215 0.00000000 0.3199424 0.00000000 0.10588165 0.00000000 2.5253440 0.00000000 0.00000000 -0.00705208 0.8125687 0.00000000 0.00000000 -0.05259505 0.3471827 0.00000000 0.00000000 -0.03773450 0.1731276 0.00000000 0.00000000 0.38747730 0.0934467 0.00000000 0.00000000 0.57916720 0.0519618 0.00000000 0.00000000 0.12218170 A 21 $ SCANDIUM (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 9765.9656120 0.00916360 0.00000000 0.00000000 0.00000000 1790.5791050 0.04936149 0.00000000 0.00000000 0.00000000 500.9395073 0.16853830 0.00000000 0.00000000 0.00000000 172.0862408 0.37056280 0.00000000 0.00000000 0.00000000 66.8261231 0.41649153 0.00000000 0.00000000 0.00000000 27.5226879 0.13033408 0.00000000 0.00000000 0.00000000 696.5419408 0.00000000 -0.01325279 0.00000000 0.00000000 137.8638281 0.00000000 -0.04699171 0.00000000 0.00000000 42.8479750 0.00000000 -0.03378537 0.00000000 0.00000000 16.4851604 0.00000000 0.25024179 0.00000000 0.00000000 7.1595164 0.00000000 0.59511725 0.00000000 0.00000000 3.2817302 0.00000000 0.24070618 0.00000000 0.00000000 28.1354192 0.00000000 0.00000000 -0.00794313 0.00000000 8.1015683 0.00000000 0.00000000 -0.07100264 0.00000000 3.1865496 0.00000000 0.00000000 -0.17850269 0.00000000 1.4563615 0.00000000 0.00000000 0.15106351 0.00000000 0.7247816 0.00000000 0.00000000 0.73549148 0.00000000 0.3722203 0.00000000 0.00000000 0.27605931 0.00000000 3.4952858 0.00000000 0.00000000 0.00000000 0.00377506 1.1246625 0.00000000 0.00000000 0.00000000 -0.05585965 0.4805297 0.00000000 0.00000000 0.00000000 -0.31929460 0.2396229 0.00000000 0.00000000 0.00000000 -0.02764780 0.1293379 0.00000000 0.00000000 0.00000000 0.90491990 0.0719195 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 696.5419408 0.00375970 0.00000000 0.00000000 137.8638281 0.03767937 0.00000000 0.00000000 42.8479750 0.17389674 0.00000000 0.00000000 16.4851604 0.41803643 0.00000000 0.00000000 7.1595164 0.42585955 0.00000000 0.00000000 3.2817302 0.10170830 0.00000000 0.00000000 28.1354192 0.00000000 -0.00713936 0.00000000 8.1015683 0.00000000 -0.01829277 0.00000000 3.1865496 0.00000000 0.07621621 0.00000000 1.4563615 0.00000000 0.41450986 0.00000000 0.7247816 0.00000000 0.48896215 0.00000000 0.3722203 0.00000000 0.10588165 0.00000000 3.4952858 0.00000000 0.00000000 -0.00705208 1.1246625 0.00000000 0.00000000 -0.05259505 0.4805297 0.00000000 0.00000000 -0.03773450 0.2396229 0.00000000 0.00000000 0.38747730 0.1293379 0.00000000 0.00000000 0.57916720 0.0719195 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 3.3039137 0.00663343 0.9513589 0.05958178 0.3741933 0.24019496 0.1710191 0.46481147 0.0851104 0.34340923 0.0437095 0.05389057 A 22 $ TITANIUM (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 10719.1504900 0.00916360 0.00000000 0.00000000 0.00000000 1965.3445080 0.04936149 0.00000000 0.00000000 0.00000000 549.8325692 0.16853830 0.00000000 0.00000000 0.00000000 188.8823272 0.37056280 0.00000000 0.00000000 0.00000000 73.3485349 0.41649153 0.00000000 0.00000000 0.00000000 30.2089772 0.13033408 0.00000000 0.00000000 0.00000000 780.2650277 0.00000000 -0.01325279 0.00000000 0.00000000 154.4348120 0.00000000 -0.04699171 0.00000000 0.00000000 47.9982245 0.00000000 -0.03378537 0.00000000 0.00000000 18.4666470 0.00000000 0.25024179 0.00000000 0.00000000 8.0200774 0.00000000 0.59511725 0.00000000 0.00000000 3.6761883 0.00000000 0.24070618 0.00000000 0.00000000 32.3117300 0.00000000 0.00000000 -0.00794313 0.00000000 9.3041332 0.00000000 0.00000000 -0.07100264 0.00000000 3.6595485 0.00000000 0.00000000 -0.17850269 0.00000000 1.6725381 0.00000000 0.00000000 0.15106351 0.00000000 0.8323653 0.00000000 0.00000000 0.73549148 0.00000000 0.4274713 0.00000000 0.00000000 0.27605931 0.00000000 3.9458499 0.00000000 0.00000000 0.00000000 0.00377506 1.2696386 0.00000000 0.00000000 0.00000000 -0.05585965 0.5424729 0.00000000 0.00000000 0.00000000 -0.31929460 0.2705118 0.00000000 0.00000000 0.00000000 -0.02764780 0.1460104 0.00000000 0.00000000 0.00000000 0.90491990 0.0811903 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 780.2650277 0.00375970 0.00000000 0.00000000 154.4348120 0.03767937 0.00000000 0.00000000 47.9982245 0.17389674 0.00000000 0.00000000 18.4666470 0.41803643 0.00000000 0.00000000 8.0200774 0.42585955 0.00000000 0.00000000 3.6761883 0.10170830 0.00000000 0.00000000 32.3117300 0.00000000 -0.00713936 0.00000000 9.3041332 0.00000000 -0.01829277 0.00000000 3.6595485 0.00000000 0.07621621 0.00000000 1.6725381 0.00000000 0.41450986 0.00000000 0.8323653 0.00000000 0.48896215 0.00000000 0.4274713 0.00000000 0.10588165 0.00000000 3.9458499 0.00000000 0.00000000 -0.00705208 1.2696386 0.00000000 0.00000000 -0.05259505 0.5424729 0.00000000 0.00000000 -0.03773450 0.2705118 0.00000000 0.00000000 0.38747730 0.1460104 0.00000000 0.00000000 0.57916720 0.0811903 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 9.8571310 0.00663343 2.8383519 0.05958178 1.1163949 0.24019496 0.5102304 0.46481147 0.2539243 0.34340923 0.1304059 0.05389057 A 23 $ VANADIUM (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 11727.1195800 0.00916360 0.00000000 0.00000000 0.00000000 2150.1545370 0.04936149 0.00000000 0.00000000 0.00000000 601.5357556 0.16853830 0.00000000 0.00000000 0.00000000 206.6437671 0.37056280 0.00000000 0.00000000 0.00000000 80.2458218 0.41649153 0.00000000 0.00000000 0.00000000 33.0496609 0.13033408 0.00000000 0.00000000 0.00000000 868.7383606 0.00000000 -0.01325279 0.00000000 0.00000000 171.9459935 0.00000000 -0.04699171 0.00000000 0.00000000 53.4406866 0.00000000 -0.03378537 0.00000000 0.00000000 20.5605584 0.00000000 0.25024179 0.00000000 0.00000000 8.9294645 0.00000000 0.59511725 0.00000000 0.00000000 4.0930269 0.00000000 0.24070618 0.00000000 0.00000000 36.7769284 0.00000000 0.00000000 -0.00794313 0.00000000 10.5898830 0.00000000 0.00000000 -0.07100264 0.00000000 4.1652661 0.00000000 0.00000000 -0.17850269 0.00000000 1.9036682 0.00000000 0.00000000 0.15106351 0.00000000 0.9473909 0.00000000 0.00000000 0.73549148 0.00000000 0.4865440 0.00000000 0.00000000 0.27605931 0.00000000 3.9458499 0.00000000 0.00000000 0.00000000 0.00377506 1.2696386 0.00000000 0.00000000 0.00000000 -0.05585965 0.5424729 0.00000000 0.00000000 0.00000000 -0.31929460 0.2705118 0.00000000 0.00000000 0.00000000 -0.02764780 0.1460104 0.00000000 0.00000000 0.00000000 0.90491990 0.0811903 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 868.7383606 0.00375970 0.00000000 0.00000000 171.9459935 0.03767937 0.00000000 0.00000000 53.4406866 0.17389674 0.00000000 0.00000000 20.5605584 0.41803643 0.00000000 0.00000000 8.9294645 0.42585955 0.00000000 0.00000000 4.0930269 0.10170830 0.00000000 0.00000000 36.7769284 0.00000000 -0.00713936 0.00000000 10.5898830 0.00000000 -0.01829277 0.00000000 4.1652661 0.00000000 0.07621621 0.00000000 1.9036682 0.00000000 0.41450986 0.00000000 0.9473909 0.00000000 0.48896215 0.00000000 0.4865440 0.00000000 0.10588165 0.00000000 3.9458499 0.00000000 0.00000000 -0.00705208 1.2696386 0.00000000 0.00000000 -0.05259505 0.5424729 0.00000000 0.00000000 -0.03773450 0.2705118 0.00000000 0.00000000 0.38747730 0.1460104 0.00000000 0.00000000 0.57916720 0.0811903 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 17.7551231 0.00663343 5.1125715 0.05958178 2.0109024 0.24019496 0.9190507 0.46481147 0.4573803 0.34340923 0.2348932 0.05389057 A 24 $ CHROMIUM (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 12780.3752300 0.00916360 0.00000000 0.00000000 0.00000000 2343.2678090 0.04936149 0.00000000 0.00000000 0.00000000 655.5618898 0.16853830 0.00000000 0.00000000 0.00000000 225.2032023 0.37056280 0.00000000 0.00000000 0.00000000 87.4529936 0.41649153 0.00000000 0.00000000 0.00000000 36.0179722 0.13033408 0.00000000 0.00000000 0.00000000 961.9619397 0.00000000 -0.01325279 0.00000000 0.00000000 190.3973727 0.00000000 -0.04699171 0.00000000 0.00000000 59.1753615 0.00000000 -0.03378537 0.00000000 0.00000000 22.7668945 0.00000000 0.25024179 0.00000000 0.00000000 9.8876778 0.00000000 0.59511725 0.00000000 0.00000000 4.5322462 0.00000000 0.24070618 0.00000000 0.00000000 41.3183080 0.00000000 0.00000000 -0.00794313 0.00000000 11.8975691 0.00000000 0.00000000 -0.07100264 0.00000000 4.6796118 0.00000000 0.00000000 -0.17850269 0.00000000 2.1387416 0.00000000 0.00000000 0.15106351 0.00000000 1.0643790 0.00000000 0.00000000 0.73549148 0.00000000 0.5466247 0.00000000 0.00000000 0.27605931 0.00000000 4.1813721 0.00000000 0.00000000 0.00000000 0.00377506 1.3454215 0.00000000 0.00000000 0.00000000 -0.05585965 0.5748524 0.00000000 0.00000000 0.00000000 -0.31929460 0.2866583 0.00000000 0.00000000 0.00000000 -0.02764780 0.1547256 0.00000000 0.00000000 0.00000000 0.90491990 0.0860365 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 961.9619397 0.00375970 0.00000000 0.00000000 190.3973727 0.03767937 0.00000000 0.00000000 59.1753615 0.17389674 0.00000000 0.00000000 22.7668945 0.41803643 0.00000000 0.00000000 9.8876778 0.42585955 0.00000000 0.00000000 4.5322462 0.10170830 0.00000000 0.00000000 41.3183080 0.00000000 -0.00713936 0.00000000 11.8975691 0.00000000 -0.01829277 0.00000000 4.6796118 0.00000000 0.07621621 0.00000000 2.1387416 0.00000000 0.41450986 0.00000000 1.0643790 0.00000000 0.48896215 0.00000000 0.5466247 0.00000000 0.10588165 0.00000000 4.1813721 0.00000000 0.00000000 -0.00705208 1.3454215 0.00000000 0.00000000 -0.05259505 0.5748524 0.00000000 0.00000000 -0.03773450 0.2866583 0.00000000 0.00000000 0.38747730 0.1547256 0.00000000 0.00000000 0.57916720 0.0860365 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 25.4005432 0.00663343 7.3140632 0.05958178 2.8768042 0.24019496 1.3147973 0.46481147 0.6543299 0.34340923 0.3360390 0.05389057 A 25 $ MANGANESE (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 13867.5946500 0.00916360 0.00000000 0.00000000 0.00000000 2542.6082990 0.04936149 0.00000000 0.00000000 0.00000000 711.3301755 0.16853830 0.00000000 0.00000000 0.00000000 244.3611136 0.37056280 0.00000000 0.00000000 0.00000000 94.8925712 0.41649153 0.00000000 0.00000000 0.00000000 39.0820011 0.13033408 0.00000000 0.00000000 0.00000000 1057.8461930 0.00000000 -0.01325279 0.00000000 0.00000000 209.3753687 0.00000000 -0.04699171 0.00000000 0.00000000 65.0737085 0.00000000 -0.03378537 0.00000000 0.00000000 25.0362012 0.00000000 0.25024179 0.00000000 0.00000000 10.8732393 0.00000000 0.59511725 0.00000000 0.00000000 4.9840011 0.00000000 0.24070618 0.00000000 0.00000000 46.1240007 0.00000000 0.00000000 -0.00794313 0.00000000 13.2813639 0.00000000 0.00000000 -0.07100264 0.00000000 5.2238929 0.00000000 0.00000000 -0.17850269 0.00000000 2.3874966 0.00000000 0.00000000 0.15106351 0.00000000 1.1881759 0.00000000 0.00000000 0.73549148 0.00000000 0.6102021 0.00000000 0.00000000 0.27605931 0.00000000 3.7171545 0.00000000 0.00000000 0.00000000 0.00377506 1.1960522 0.00000000 0.00000000 0.00000000 -0.05585965 0.5110320 0.00000000 0.00000000 0.00000000 -0.31929460 0.2548334 0.00000000 0.00000000 0.00000000 -0.02764780 0.1375479 0.00000000 0.00000000 0.00000000 0.90491990 0.0764847 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 1057.8461930 0.00375970 0.00000000 0.00000000 209.3753687 0.03767937 0.00000000 0.00000000 65.0737085 0.17389674 0.00000000 0.00000000 25.0362012 0.41803643 0.00000000 0.00000000 10.8732393 0.42585955 0.00000000 0.00000000 4.9840011 0.10170830 0.00000000 0.00000000 46.1240007 0.00000000 -0.00713936 0.00000000 13.2813639 0.00000000 -0.01829277 0.00000000 5.2238929 0.00000000 0.07621621 0.00000000 2.3874966 0.00000000 0.41450986 0.00000000 1.1881759 0.00000000 0.48896215 0.00000000 0.6102021 0.00000000 0.10588165 0.00000000 3.7171545 0.00000000 0.00000000 -0.00705208 1.1960522 0.00000000 0.00000000 -0.05259505 0.5110320 0.00000000 0.00000000 -0.03773450 0.2548334 0.00000000 0.00000000 0.38747730 0.1375479 0.00000000 0.00000000 0.57916720 0.0764847 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 32.4998620 0.00663343 9.3583056 0.05958178 3.6808559 0.24019496 1.6822762 0.46481147 0.8372117 0.34340923 0.4299602 0.05389057 A 26 $ IRON (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 15010.9659900 0.00916360 0.00000000 0.00000000 0.00000000 2752.2441830 0.04936149 0.00000000 0.00000000 0.00000000 769.9787412 0.16853830 0.00000000 0.00000000 0.00000000 264.5084788 0.37056280 0.00000000 0.00000000 0.00000000 102.7163826 0.41649153 0.00000000 0.00000000 0.00000000 42.3042787 0.13033408 0.00000000 0.00000000 0.00000000 1160.4713000 0.00000000 -0.01325279 0.00000000 0.00000000 229.6875558 0.00000000 -0.04699171 0.00000000 0.00000000 71.3867212 0.00000000 -0.03378537 0.00000000 0.00000000 27.4650447 0.00000000 0.25024179 0.00000000 0.00000000 11.9280876 0.00000000 0.59511725 0.00000000 0.00000000 5.4675153 0.00000000 0.24070618 0.00000000 0.00000000 51.1940064 0.00000000 0.00000000 -0.00794313 0.00000000 14.7412674 0.00000000 0.00000000 -0.07100264 0.00000000 5.7981096 0.00000000 0.00000000 -0.17850269 0.00000000 2.6499331 0.00000000 0.00000000 0.15106351 0.00000000 1.3187816 0.00000000 0.00000000 0.73549148 0.00000000 0.6772762 0.00000000 0.00000000 0.27605931 0.00000000 3.2802438 0.00000000 0.00000000 0.00000000 0.00377506 1.0554694 0.00000000 0.00000000 0.00000000 -0.05585965 0.4509658 0.00000000 0.00000000 0.00000000 -0.31929460 0.2248805 0.00000000 0.00000000 0.00000000 -0.02764780 0.1213806 0.00000000 0.00000000 0.00000000 0.90491990 0.0674947 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 1160.4713000 0.00375970 0.00000000 0.00000000 229.6875558 0.03767937 0.00000000 0.00000000 71.3867212 0.17389674 0.00000000 0.00000000 27.4650447 0.41803643 0.00000000 0.00000000 11.9280876 0.42585955 0.00000000 0.00000000 5.4675153 0.10170830 0.00000000 0.00000000 51.1940064 0.00000000 -0.00713936 0.00000000 14.7412674 0.00000000 -0.01829277 0.00000000 5.7981096 0.00000000 0.07621621 0.00000000 2.6499331 0.00000000 0.41450986 0.00000000 1.3187816 0.00000000 0.48896215 0.00000000 0.6772762 0.00000000 0.10588165 0.00000000 3.2802438 0.00000000 0.00000000 -0.00705208 1.0554694 0.00000000 0.00000000 -0.05259505 0.4509658 0.00000000 0.00000000 -0.03773450 0.2248805 0.00000000 0.00000000 0.38747730 0.1213806 0.00000000 0.00000000 0.57916720 0.0674947 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 38.3977575 0.00663343 11.0565992 0.05958178 4.3488373 0.24019496 1.9875665 0.46481147 0.9891443 0.34340923 0.5079870 0.05389057 A 27 $ COBALT (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 16150.7193900 0.00916360 0.00000000 0.00000000 0.00000000 2961.2167220 0.04936149 0.00000000 0.00000000 0.00000000 828.4417269 0.16853830 0.00000000 0.00000000 0.00000000 284.5920923 0.37056280 0.00000000 0.00000000 0.00000000 110.5154375 0.41649153 0.00000000 0.00000000 0.00000000 45.5163602 0.13033408 0.00000000 0.00000000 0.00000000 1263.2778410 0.00000000 -0.01325279 0.00000000 0.00000000 250.0356532 0.00000000 -0.04699171 0.00000000 0.00000000 77.7108947 0.00000000 -0.03378537 0.00000000 0.00000000 29.8981822 0.00000000 0.25024179 0.00000000 0.00000000 12.9848009 0.00000000 0.59511725 0.00000000 0.00000000 5.9518843 0.00000000 0.24070618 0.00000000 0.00000000 56.7770745 0.00000000 0.00000000 -0.00794313 0.00000000 16.3489068 0.00000000 0.00000000 -0.07100264 0.00000000 6.4304344 0.00000000 0.00000000 -0.17850269 0.00000000 2.9389271 0.00000000 0.00000000 0.15106351 0.00000000 1.4626041 0.00000000 0.00000000 0.73549148 0.00000000 0.7511380 0.00000000 0.00000000 0.27605931 0.00000000 3.2802438 0.00000000 0.00000000 0.00000000 0.00377506 1.0554694 0.00000000 0.00000000 0.00000000 -0.05585965 0.4509658 0.00000000 0.00000000 0.00000000 -0.31929460 0.2248805 0.00000000 0.00000000 0.00000000 -0.02764780 0.1213806 0.00000000 0.00000000 0.00000000 0.90491990 0.0674947 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 1263.2778410 0.00375970 0.00000000 0.00000000 250.0356532 0.03767937 0.00000000 0.00000000 77.7108947 0.17389674 0.00000000 0.00000000 29.8981822 0.41803643 0.00000000 0.00000000 12.9848009 0.42585955 0.00000000 0.00000000 5.9518843 0.10170830 0.00000000 0.00000000 56.7770745 0.00000000 -0.00713936 0.00000000 16.3489068 0.00000000 -0.01829277 0.00000000 6.4304344 0.00000000 0.07621621 0.00000000 2.9389271 0.00000000 0.41450986 0.00000000 1.4626041 0.00000000 0.48896215 0.00000000 0.7511380 0.00000000 0.10588165 0.00000000 3.2802438 0.00000000 0.00000000 -0.00705208 1.0554694 0.00000000 0.00000000 -0.05259505 0.4509658 0.00000000 0.00000000 -0.03773450 0.2248805 0.00000000 0.00000000 0.38747730 0.1213806 0.00000000 0.00000000 0.57916720 0.0674947 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 45.8998260 0.00663343 13.2168130 0.05958178 5.1985035 0.24019496 2.3758928 0.46481147 1.1824011 0.34340923 0.6072363 0.05389057 A 28 $ NICKEL (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 17420.8778600 0.00916360 0.00000000 0.00000000 0.00000000 3194.0988860 0.04936149 0.00000000 0.00000000 0.00000000 893.5937642 0.16853830 0.00000000 0.00000000 0.00000000 306.9735755 0.37056280 0.00000000 0.00000000 0.00000000 119.2068223 0.41649153 0.00000000 0.00000000 0.00000000 49.0959525 0.13033408 0.00000000 0.00000000 0.00000000 1377.5878530 0.00000000 -0.01325279 0.00000000 0.00000000 272.6605878 0.00000000 -0.04699171 0.00000000 0.00000000 84.7427075 0.00000000 -0.03378537 0.00000000 0.00000000 32.6035741 0.00000000 0.25024179 0.00000000 0.00000000 14.1597544 0.00000000 0.59511725 0.00000000 0.00000000 6.4904515 0.00000000 0.24070618 0.00000000 0.00000000 61.8667399 0.00000000 0.00000000 -0.00794313 0.00000000 17.8144713 0.00000000 0.00000000 -0.07100264 0.00000000 7.0068776 0.00000000 0.00000000 -0.17850269 0.00000000 3.2023812 0.00000000 0.00000000 0.15106351 0.00000000 1.5937163 0.00000000 0.00000000 0.73549148 0.00000000 0.8184722 0.00000000 0.00000000 0.27605931 0.00000000 3.4952858 0.00000000 0.00000000 0.00000000 0.00377506 1.1246625 0.00000000 0.00000000 0.00000000 -0.05585965 0.4805297 0.00000000 0.00000000 0.00000000 -0.31929460 0.2396229 0.00000000 0.00000000 0.00000000 -0.02764780 0.1293379 0.00000000 0.00000000 0.00000000 0.90491990 0.0719195 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 1377.5878530 0.00375970 0.00000000 0.00000000 272.6605878 0.03767937 0.00000000 0.00000000 84.7427075 0.17389674 0.00000000 0.00000000 32.6035741 0.41803643 0.00000000 0.00000000 14.1597544 0.42585955 0.00000000 0.00000000 6.4904515 0.10170830 0.00000000 0.00000000 61.8667399 0.00000000 -0.00713936 0.00000000 17.8144713 0.00000000 -0.01829277 0.00000000 7.0068776 0.00000000 0.07621621 0.00000000 3.2023812 0.00000000 0.41450986 0.00000000 1.5937163 0.00000000 0.48896215 0.00000000 0.8184722 0.00000000 0.10588165 0.00000000 3.4952858 0.00000000 0.00000000 -0.00705208 1.1246625 0.00000000 0.00000000 -0.05259505 0.4805297 0.00000000 0.00000000 -0.03773450 0.2396229 0.00000000 0.00000000 0.38747730 0.1293379 0.00000000 0.00000000 0.57916720 0.0719195 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 51.6680225 0.00663343 14.8777599 0.05958178 5.8517955 0.24019496 2.6744694 0.46481147 1.3309925 0.34340923 0.6835473 0.05389057 A 29 $ COPPER (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 18686.5081300 0.00916360 0.00000000 0.00000000 0.00000000 3426.1508110 0.04936149 0.00000000 0.00000000 0.00000000 958.5135305 0.16853830 0.00000000 0.00000000 0.00000000 329.2752674 0.37056280 0.00000000 0.00000000 0.00000000 127.8672219 0.41649153 0.00000000 0.00000000 0.00000000 52.6627833 0.13033408 0.00000000 0.00000000 0.00000000 1494.3647360 0.00000000 -0.01325279 0.00000000 0.00000000 295.7737804 0.00000000 -0.04699171 0.00000000 0.00000000 91.9262705 0.00000000 -0.03378537 0.00000000 0.00000000 35.3673497 0.00000000 0.25024179 0.00000000 0.00000000 15.3600641 0.00000000 0.59511725 0.00000000 0.00000000 7.0406412 0.00000000 0.24070618 0.00000000 0.00000000 67.7176708 0.00000000 0.00000000 -0.00794313 0.00000000 19.4992415 0.00000000 0.00000000 -0.07100264 0.00000000 7.6695399 0.00000000 0.00000000 -0.17850269 0.00000000 3.5052404 0.00000000 0.00000000 0.15106351 0.00000000 1.7444390 0.00000000 0.00000000 0.73549148 0.00000000 0.8958777 0.00000000 0.00000000 0.27605931 0.00000000 3.4952858 0.00000000 0.00000000 0.00000000 0.00377506 1.1246625 0.00000000 0.00000000 0.00000000 -0.05585965 0.4805297 0.00000000 0.00000000 0.00000000 -0.31929460 0.2396229 0.00000000 0.00000000 0.00000000 -0.02764780 0.1293379 0.00000000 0.00000000 0.00000000 0.90491990 0.0719195 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 1494.3647360 0.00375970 0.00000000 0.00000000 295.7737804 0.03767937 0.00000000 0.00000000 91.9262705 0.17389674 0.00000000 0.00000000 35.3673497 0.41803643 0.00000000 0.00000000 15.3600641 0.42585955 0.00000000 0.00000000 7.0406412 0.10170830 0.00000000 0.00000000 67.7176708 0.00000000 -0.00713936 0.00000000 19.4992415 0.00000000 -0.01829277 0.00000000 7.6695399 0.00000000 0.07621621 0.00000000 3.5052404 0.00000000 0.41450986 0.00000000 1.7444390 0.00000000 0.48896215 0.00000000 0.8958777 0.00000000 0.10588165 0.00000000 3.4952858 0.00000000 0.00000000 -0.00705208 1.1246625 0.00000000 0.00000000 -0.05259505 0.4805297 0.00000000 0.00000000 -0.03773450 0.2396229 0.00000000 0.00000000 0.38747730 0.1293379 0.00000000 0.00000000 0.57916720 0.0719195 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 57.7775324 0.00663343 16.6369877 0.05958178 6.5437438 0.24019496 2.9907133 0.46481147 1.4883764 0.34340923 0.7643736 0.05389057 A 30 $ ZINC (24S,18P,6D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 24 4 0 20010.1108400 0.00916360 0.00000000 0.00000000 0.00000000 3668.8319180 0.04936149 0.00000000 0.00000000 0.00000000 1026.4069590 0.16853830 0.00000000 0.00000000 0.00000000 352.5984925 0.37056280 0.00000000 0.00000000 0.00000000 136.9243127 0.41649153 0.00000000 0.00000000 0.00000000 56.3929934 0.13033408 0.00000000 0.00000000 0.00000000 1615.8918640 0.00000000 -0.01325279 0.00000000 0.00000000 319.8271707 0.00000000 -0.04699171 0.00000000 0.00000000 99.4020463 0.00000000 -0.03378537 0.00000000 0.00000000 38.2435501 0.00000000 0.25024179 0.00000000 0.00000000 16.6091999 0.00000000 0.59511725 0.00000000 0.00000000 7.6132115 0.00000000 0.24070618 0.00000000 0.00000000 73.5492150 0.00000000 0.00000000 -0.00794313 0.00000000 21.1784293 0.00000000 0.00000000 -0.07100264 0.00000000 8.3300065 0.00000000 0.00000000 -0.17850269 0.00000000 3.8070961 0.00000000 0.00000000 0.15106351 0.00000000 1.8946623 0.00000000 0.00000000 0.73549148 0.00000000 0.9730267 0.00000000 0.00000000 0.27605931 0.00000000 4.9288991 0.00000000 0.00000000 0.00000000 0.00377506 1.5859499 0.00000000 0.00000000 0.00000000 -0.05585965 0.6776219 0.00000000 0.00000000 0.00000000 -0.31929460 0.3379057 0.00000000 0.00000000 0.00000000 -0.02764780 0.1823867 0.00000000 0.00000000 0.00000000 0.90491990 0.1014177 0.00000000 0.00000000 0.00000000 0.34062580 $ P-TYPE FUNCTIONS 18 3 0 1615.8918640 0.00375970 0.00000000 0.00000000 319.8271707 0.03767937 0.00000000 0.00000000 99.4020463 0.17389674 0.00000000 0.00000000 38.2435501 0.41803643 0.00000000 0.00000000 16.6091999 0.42585955 0.00000000 0.00000000 7.6132115 0.10170830 0.00000000 0.00000000 73.5492150 0.00000000 -0.00713936 0.00000000 21.1784293 0.00000000 -0.01829277 0.00000000 8.3300065 0.00000000 0.07621621 0.00000000 3.8070961 0.00000000 0.41450986 0.00000000 1.8946623 0.00000000 0.48896215 0.00000000 0.9730267 0.00000000 0.10588165 0.00000000 4.9288991 0.00000000 0.00000000 -0.00705208 1.5859499 0.00000000 0.00000000 -0.05259505 0.6776219 0.00000000 0.00000000 -0.03773450 0.3379057 0.00000000 0.00000000 0.38747730 0.1823867 0.00000000 0.00000000 0.57916720 0.1014177 0.00000000 0.00000000 0.12218170 $ D-TYPE FUNCTIONS 6 1 0 65.5594779 0.00663343 18.8777918 0.05958178 7.4251082 0.24019496 3.3935268 0.46481147 1.6888429 0.34340923 0.8673257 0.05389057 ergo-3.8/basis/ano-20000755000175000017500000010760413427502153011216 00000000000000$Basis = ano-2 ************************************************************************ /Na.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * Na Sodium atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized for Na2 * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * Na 0.000 SCF 1.000 * * Na 0.010 SCF 1.000 * * Na+ 0.000 SCF 1.000 * * Na- 0.000 SCF 1.000 * * Na2 0.000 SDCI 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 11 * s-type ANO's (max 7 functions can be used) 17 7 138773.72 20325.899 5878.6049 2015.4373 739.62658 280.82116 108.71501 42.601572 16.829817 6.6864486 2.6674877 1.0674621 .42818910 .17208010 .06925880 .02790920 .01116330 .00007636 -.0000187 .00000255 -.0000023 .00000364 -.0000017 .00000819 .00052939 -.0001291 .00001760 -.0000160 .00002582 -.0000100 .00005880 .00183722 -.0004511 .00006160 -.0000553 .00008615 -.0000489 .00018769 .00653431 -.0015982 .00021769 -.0001986 .00032753 -.0001277 .00072363 .02092231 -.0052135 .00071184 -.0006340 .00100249 -.0007775 .00191318 .06426610 -.0162727 .00221369 -.0019971 .00347727 -.0027220 .00553738 .17089923 -.0464583 .00632867 -.0054659 .00977528 -.0168111 .00451727 .35610342 -.1114445 .01509121 -.0127624 .02880208 -.0709184 -.0286277 .40213461 -.1853734 .02530901 -.0187696 .05266945 -.2394172 -.2003790 .12746393 -.0600544 .00808949 -.0074755 .02852077 -.0608347 -.0460225 .00061064 .35924086 -.0530507 .03897469 -.1812429 .78439608 .73703463 .00338457 .57207971 -.1116411 .08327536 -.1468356 .84719710 .54990865 -.0013287 .22321420 -.1383134 .20560497 -.3398427 -2.036253 -4.055087 .00085748 -.0050286 -.0299010 -.0468315 .65955083 -.2422682 6.8456427 -.0004761 .00595957 .44900485 -.7982314 1.8591377 2.3580377 -6.673005 .00022186 -.0025377 .47484493 -.5759529 -3.557612 -2.255780 4.1780972 -.0000638 .00078635 .22905052 1.4408654 1.8865531 .90445966 -1.377566 * p-type ANO's (max 7 functions can be used) 12 7 383.79172 94.398072 32.361507 12.054352 4.6417186 1.8172876 .71827120 .28558030 .11399470 .04562920 .01830100 .00732040 .00102867 -.0001186 .00015162 -.0001858 .00002038 -.0005510 .00095208 .00743093 -.0008634 .00110681 -.0011546 -.0004979 -.0029822 .01382221 .03273646 -.0037997 .00487773 -.0060608 .00196514 -.0176344 .02733073 .11687036 -.0138426 .01792042 -.0182851 -.0008732 -.0411126 .23314143 .27753763 -.0331504 .04350073 -.0559810 .05166830 -.1682873 .15243957 .39800015 -.0489974 .06554272 -.0567200 -.0102429 -.0883103 1.0814607 .32331086 -.0465827 .07245938 -.1506721 .47624183 -.6810114 -2.870782 .09433492 -.0302457 .09073829 -.0033550 -.8897463 2.7426269 2.7884597 .00109373 .22294313 -.7676374 1.5488268 -.2605509 -3.415643 -2.023280 .00178158 .50923252 -.3977149 -1.899464 1.9011944 2.8918651 1.3603808 -.0006980 .37196823 .92303779 .39892154 -2.634481 -1.952736 -.8166025 .00022539 .04475107 .17065606 .64929030 1.6808822 .83260624 .32845741 * d-type ANO's (max 5 functions can be used) 5 5 .86260360 .34514180 .13809690 .05525480 .02210190 .02177426 -.0134860 .02840092 -.2199697 1.6054964 -.0072186 -.0029987 -.2061890 -1.328911 -2.053197 .33517471 -.4666753 -1.215883 1.7464842 1.5224414 .36379749 -.6237490 1.8313353 -1.181551 -.8661452 .49254995 1.1090949 -.9208703 .45691840 .31065218 * f-type ANO's (max 4 functions can be used) 4 4 .32814490 .15734730 .07544890 .03017960 .01063271 -.0383335 .14999444 -1.789283 -.4959911 -.3009833 1.3496919 2.3286906 -.2628732 -.6460291 -1.836927 -1.453287 -.4748596 1.1242100 .72136130 .43897264 ************************************************************************ /Mg.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * Mg Magnesium atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * Mg 0.000 SDCI 1.000 * * Mg 0.010 SDCI 1.000 * * Mg+ 0.000 SCF 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 12 * s-type ANO's (max 7 functions can be used) 17 7 169973.87 24699.066 7175.4851 2478.7920 917.73259 351.75140 137.51557 54.430286 21.722569 8.7194484 3.5147166 1.4212132 .57607650 .23395250 .09515600 .03875100 .01550040 .00007417 -.0000188 .00000379 -.0000044 .00000684 -.0000071 .00001321 .00051736 -.0001306 .00002638 -.0000308 .00004631 -.0000421 .00007728 .00177276 -.0004501 .00009109 -.0001046 .00016849 -.0001922 .00036299 .00623864 -.0015794 .00031906 -.0003749 .00054725 -.0004400 .00079337 .01976587 -.0050907 .00103163 -.0011803 .00193137 -.0022980 .00436287 .06017463 -.0157521 .00318903 -.0037548 .00545737 -.0042807 .00776087 .16016295 -.0448403 .00913931 -.0104620 .01729461 -.0210084 .04052022 .33917581 -.1085387 .02227591 -.0263896 .03812473 -.0284298 .05182257 .40883352 -.1875980 .03965557 -.0450679 .07914147 -.1087140 .21014157 .15183413 -.0868386 .01868253 -.0255703 .01594961 .06640619 -.1568166 .00195927 .33464216 -.0800164 .10765675 -.1396824 -.0173897 -.0205122 .00418518 .59813818 -.1882757 .21164824 -.5343596 1.1451315 -2.332119 -.0018766 .23180428 -.2116262 .43129749 -.2813320 -1.776326 5.8896808 .00120338 -.0069386 .14066560 -.9682371 3.0868468 -.1236407 -7.260361 -.0006745 .00680179 .68477064 -.9734396 -3.537601 3.0022439 6.3580954 .00031460 -.0028030 .34545022 1.4680586 1.0258502 -4.229333 -4.170206 -.0000888 .00083003 .00874972 .09800990 .56587909 2.4153747 1.5689747 * p-type ANO's (max 7 functions can be used) 12 7 557.13078 135.48388 47.212958 18.000955 7.1146607 2.8630240 1.1640185 .47630470 .19573560 .08067830 .03332660 .01333060 .00079833 -.0001612 .00013230 -.0002160 .00031544 -.0003802 .00115474 .00589231 -.0011931 .00094881 -.0004842 .00072367 -.0104720 .00506245 .02583591 -.0052464 .00431193 -.0075094 .01089367 -.0108832 .04388902 .09406296 -.0193118 .01513244 -.0037304 .00243732 -.2138345 .15098997 .24134480 -.0504945 .04187188 -.0798884 .12540044 -.0110486 .34574505 .38746464 -.0829628 .06595574 .01126479 .01067632 -1.288154 .08235444 .35595067 -.0882749 .09294055 -.5605788 1.0932302 2.6093729 -1.275505 .12288168 -.0397079 .05017503 .66659154 -3.222922 -1.912959 1.8933261 .00380787 .42165449 -.7562222 1.2375291 3.6486214 .65864915 -2.330940 .00230283 .58978450 -.1812787 -2.367450 -2.391198 .46088594 2.8409030 -.0008589 .10380275 1.0389702 1.2973603 .71760597 -1.195422 -2.900123 .00027579 .00502440 .09524704 .07151495 .17597721 .94673660 1.7386742 * d-type ANO's (max 5 functions can be used) 5 5 1.0445644 .48574730 .22588410 .10504150 .04201660 .01605667 -.0428969 .20912538 -.1492952 2.0643631 .02264646 .18907793 -.9043652 2.1174840 -2.820452 .46449386 .77129122 -.2945459 -3.252542 2.2159719 .47219231 -.3211997 1.5734652 2.4351200 -1.222166 .16336646 -.7606902 -1.168275 -.9326178 .38841560 * f-type ANO's (max 4 functions can be used) 4 4 .49952380 .28386680 .16131440 .06452580 .00588707 -.3040746 1.3305087 -2.230296 -.5119605 -1.113993 -1.052751 4.2641975 -.4697872 1.1067098 -.4877023 -3.304239 -.1174511 .30597008 .97122301 1.2284762 ************************************************************************ /Al.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * Al Aluminium atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * Al 0.000 SDCI 1.000 * * Al 0.020 SDCI 1.000 * * Al+ 0.000 SDCI 1.000 * * Al- 0.000 SDCI 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 13 * s-type ANO's (max 7 functions can be used) 17 7 208459.49 29971.598 8764.4565 3060.7073 1147.4963 445.75595 176.70642 70.943620 28.724000 11.698923 4.7853697 1.9637518 .80785940 .33299060 .13746930 .05682380 .02272950 .00007078 -.0000184 .00000432 -.0000043 .00000648 -.0000078 .00001478 .00049759 -.0001292 .00003029 -.0000305 .00004502 -.0000473 .00008690 .00167444 -.0004371 .00010265 -.0001022 .00015532 -.0002100 .00040482 .00580246 -.0015120 .00035421 -.0003589 .00052217 -.0004756 .00084713 .01811648 -.0047943 .00112743 -.0011192 .00171468 -.0024397 .00474942 .05440537 -.0146291 .00343446 -.0034867 .00506469 -.0044616 .00796079 .14492054 -.0414399 .00980341 -.0097405 .01501684 -.0217738 .04310749 .31321200 -.1011887 .02408671 -.0245903 .03577722 -.0301325 .05458496 .41334250 -.1844770 .04527494 -.0449818 .07132737 -.1175912 .24022746 .19059653 -.1227370 .03095121 -.0340410 .04282415 .04163135 -.1294530 .00707487 .27348316 -.0757518 .08910950 -.1335589 -.0325805 -.0726848 .00484032 .61530733 -.2248045 .22809994 -.4448498 1.2270504 -2.487643 -.0023301 .28146024 -.2548542 .38525013 -.5214934 -1.450690 6.2559149 .00153518 -.0050360 .20149503 -.8008886 2.9480591 -1.201880 -7.656582 -.0008688 .00796206 .68310534 -.9996260 -2.576996 4.2755051 6.5506643 .00040223 -.0035364 .30782923 1.1980110 -.1936730 -4.778359 -4.069422 -.0001112 .00100247 .02408008 .36451428 1.1061036 2.3292396 1.4181068 * p-type ANO's (max 7 functions can be used) 12 7 677.76458 164.83442 57.683424 22.108674 8.7877514 3.5570874 1.4548780 .59893630 .24763730 .10269950 .04268530 .01707410 .00079717 -.0001373 .00015515 -.0001686 .00036347 -.0004317 .00067609 .00589941 -.0010123 .00113147 -.0010857 .00162437 -.0044732 .01117454 .02586307 -.0044952 .00508163 -.0055883 .01256209 -.0139014 .02129991 .09471373 -.0165714 .01841598 -.0171321 .02439129 -.0756068 .21621748 .24484796 -.0441449 .05014804 -.0562246 .13515491 -.1483713 .19271595 .39837993 -.0724803 .08138367 -.0722489 .06998835 -.3840019 1.0292596 .35294610 -.0746550 .09799899 -.1696058 .56219989 .12941033 -3.123755 .10280005 .01880214 -.0184402 .10547020 -1.547522 1.8975640 3.6719818 .00234580 .27739515 -.6277481 1.0958721 .33806270 -3.448842 -3.129533 .00175805 .44207475 -.2459852 -.8023042 1.6903272 3.6086484 2.2713316 -.0005341 .29055057 .35129892 -.9238459 -2.215065 -2.574987 -1.307012 .00019528 .16625332 .65543563 1.1608148 1.1012016 1.0063049 .44894708 * d-type ANO's (max 5 functions can be used) 5 5 1.2673144 .50951300 .20484530 .08235630 .03294250 .01856849 -.0067653 .15132202 -.0839790 1.6220407 .11745821 .20578256 -.9059657 1.5088184 -1.732184 .50149748 .54053298 -.0459154 -2.329156 1.1698384 .37968233 -.0892098 1.2672360 1.9665618 -.6928131 .20021391 -.8711067 -.9817175 -.8938278 .27084658 * f-type ANO's (max 4 functions can be used) 4 4 .56231110 .27076610 .13038030 .05215210 .08418120 -.2078943 .67102451 -1.664971 .45945383 -.4049650 .44008697 2.6779839 .38017523 -.1752296 -1.416253 -1.969799 .29286740 .97536728 .84507591 .67657802 ************************************************************************ /Si.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * Si Silicon atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * Si 0.000 SDCI 1.000 * * Si 0.050 SDCI 1.000 * * Si+ 0.000 SDCI 1.000 * * Si- 0.000 SDCI 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 14 * s-type ANO's (max 7 functions can be used) 17 7 250095.97 35803.200 10522.483 3701.7745 1399.3933 548.38895 219.36269 88.882259 36.323377 14.933463 6.1663485 2.5545565 1.0609507 .44150240 .18401680 .07679620 .03071850 .00006815 -.0000182 .00000470 -.0000049 .00000688 -.0000087 .00001467 .00048017 -.0001278 .00003305 -.0000348 .00004735 -.0000518 .00008792 .00159626 -.0004265 .00011064 -.0001149 .00016522 -.0002376 .00039439 .00547507 -.0014618 .00037778 -.0004007 .00053088 -.0004902 .00084912 .01693706 -.0045845 .00119120 -.0012329 .00179852 -.0027360 .00453107 .05041784 -.0138701 .00359228 -.0038201 .00503523 -.0044465 .00780858 .13450267 -.0391782 .01024273 -.0106138 .01559960 -.0241599 .04050608 .29476401 -.0963506 .02530364 -.0270878 .03568620 -.0301527 .05497664 .41279726 -.1817620 .04932521 -.0512202 .07863781 -.1375365 .23649293 .21885760 -.1452339 .04049616 -.0466301 .04948931 .04506541 -.0821614 .01352631 .22989807 -.0698564 .09190140 -.1113745 -.0723206 -.1205061 .00478761 .62379847 -.2541120 .26901327 -.5522929 1.4944138 -2.468314 -.0023509 .31543582 -.2861133 .46077703 -.3884090 -2.002250 6.3336494 .00157700 -.0027626 .24639415 -1.056201 2.9534782 -.5249362 -7.994300 -.0009118 .00903722 .68019181 -.7847112 -2.855602 3.7709274 7.0780701 .00041644 -.0039062 .28966706 1.2042630 .09215286 -4.557477 -4.503277 -.0001140 .00111144 .02414823 .29679859 1.0348260 2.2867174 1.5858588 * p-type ANO's (max 7 functions can be used) 12 7 843.53382 204.90726 72.248787 27.961365 11.232282 4.5969373 1.9014833 .79178280 .33116620 .13894230 .05842570 .02337030 .00074369 -.0001574 .00016602 -.0001925 .00040030 -.0004588 .00054652 .00552015 -.0011656 .00119789 -.0011519 .00205111 -.0050227 .01099526 .02411287 -.0051529 .00545750 -.0064766 .01387012 -.0147947 .01648918 .08883573 -.0191723 .01962832 -.0182754 .03298719 -.0887910 .21017498 .23494251 -.0523132 .05586579 -.0680060 .15230781 -.1634705 .16654499 .39732250 -.0900087 .09197956 -.0775832 .11866287 -.4518247 1.0514606 .36181185 -.0925012 .11503921 -.2143299 .47363973 .42946735 -3.239206 .10524773 .03870909 -.0648366 .25572048 -1.683025 1.4690290 4.0273888 .00256555 .34152769 -.6831822 1.0777334 .83716261 -3.212659 -3.587683 .00177329 .46110561 -.1636095 -1.244684 1.1989226 3.6561945 2.6688872 -.0004541 .25855921 .61750164 -.3835503 -2.073387 -2.772948 -1.560621 .00017881 .07566560 .44097775 1.0225198 1.1887014 1.1551406 .54672573 * d-type ANO's (max 5 functions can be used) 5 5 2.0105333 .79109810 .31127870 .12248090 .04899240 .02221051 -.0019527 .13166768 -.2495003 1.5607617 .10356980 .15356092 -.6615053 1.7259992 -1.467025 .50813164 .48959332 -.4591092 -2.278691 .86476809 .35117535 .11387560 1.5443036 1.7296273 -.4826158 .25071127 -.9848990 -.9994450 -.7284053 .18271776 * f-type ANO's (max 4 functions can be used) 4 4 .71849250 .34744460 .16801530 .06720610 .11009981 -.1796744 .65203766 -1.688814 .46295659 -.2337503 .54564006 2.7092035 .32345259 -.4726389 -1.440904 -1.936141 .34355047 1.1086961 .69765331 .61795755 ************************************************************************ /P.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * P Phosphorus atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * P 0.000 SCF 1.000 * * P 0.050 SCF 1.000 * * P+ 0.000 SCF 1.000 * * P- 0.000 SCF 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 15 * s-type ANO's (max 7 functions can be used) 17 7 296647.55 42380.030 12503.856 4422.4937 1681.8478 663.21490 267.00585 108.89592 44.797314 18.540312 7.7070995 3.2143750 1.3440127 .56308700 .23628700 .09928110 .03971240 .00006562 -.0000178 .00000495 -.0000038 .00000594 -.0000086 .00001571 .00046254 -.0001256 .00003483 -.0000268 .00004144 -.0000549 .00009079 .00152412 -.0004153 .00011560 -.0000866 .00013959 -.0002171 .00043093 .00518926 -.0014140 .00039175 -.0003050 .00046280 -.0005606 .00081581 .01595159 -.0044003 .00122727 -.0009131 .00148861 -.0024058 .00494091 .04720087 -.0132373 .00367506 -.0028728 .00434089 -.0051418 .00724838 .12619981 -.0373384 .01047976 -.0077988 .01277688 -.0209076 .04374242 .27982529 -.0924440 .02602575 -.0204930 .03096216 -.0361719 .05082520 .41030382 -.1790816 .05218594 -.0386560 .06543104 -.1161313 .26661993 .24188220 -.1617487 .04842224 -.0419740 .05707014 -.0231251 -.0954873 .02071709 .19399810 -.0627070 .06559604 -.0938614 .01864200 .00792644 .00443622 .62785121 -.2764821 .19549449 -.4100551 1.1215665 -2.949823 -.0021687 .34320722 -.3113284 .38636227 -.4860791 -.6323257 6.9392677 .00148760 -.0001020 .27584791 -.7534886 1.9504142 -2.927567 -8.194017 -.0008772 .00993085 .67745539 -.5481435 -.2930915 5.8115095 6.6263967 .00039698 -.0041808 .28560830 .26985002 -2.307549 -5.021163 -3.715712 -.0001079 .00119275 .01675006 .97010724 1.7784766 1.9270723 1.1180021 * p-type ANO's (max 7 functions can be used) 12 7 1018.4122 247.39820 87.790482 34.248600 13.877014 5.7303098 2.3920068 1.0052767 .42439290 .17973060 .07629100 .03051640 .00071159 -.0001688 .00015264 -.0002211 .00040331 -.0004377 .00049642 .00528387 -.0012501 .00110387 -.0013789 .00219003 -.0050081 .01104275 .02297828 -.0055096 .00500340 -.0074167 .01392847 -.0139403 .01437552 .08494327 -.0205722 .01814153 -.0223634 .03590870 -.0890233 .21042100 .22803285 -.0571783 .05241729 -.0794469 .15612489 -.1605980 .16311122 .39658377 -.1015364 .08911554 -.1018315 .14452546 -.4724864 1.0726975 .36766734 -.1048700 .10677427 -.2204586 .41344622 .48623525 -3.331609 .10640781 .05753445 -.0721144 .35066535 -1.650833 1.4289213 4.2171318 .00281028 .37524649 -.6090964 .97783112 .86123612 -3.298810 -3.785817 .00165268 .45668244 -.1615733 -1.121899 1.2175016 3.7980695 2.7962661 -.0004011 .22572156 .54191860 -.5059141 -2.115779 -2.824784 -1.599859 .00016315 .06188888 .53980064 1.0263412 1.1923436 1.1298443 .54222008 * d-type ANO's (max 5 functions can be used) 5 5 2.7201853 1.0722222 .42264050 .16659330 .06663730 .02567866 -.0128164 .14954306 -.2871423 1.5561854 .12037513 .17873934 -.6658643 1.7664693 -1.426602 .55955359 .50423470 -.4006121 -2.302511 .82004962 .37100935 -.1177002 1.5341916 1.7474107 -.4636283 .12126366 -.8885982 -1.095009 -.7505496 .17934384 * f-type ANO's (max 4 functions can be used) 4 4 .89440190 .44087230 .21731660 .08692660 .17144038 -.3758042 .76409816 -1.674839 .50049572 -.3949707 .06209552 2.8828871 .37145759 .26674267 -1.237219 -2.204083 .13902900 .76247795 1.0123005 .78879686 ************************************************************************ /S.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * S Sulfur atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * S 0.000 SCF 1.000 * * S 0.050 SCF 1.000 * * S+ 0.000 SCF 1.000 * * S- 0.000 SCF 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 16 * s-type ANO's (max 7 functions can be used) 17 7 346348.23 49391.146 14610.990 5187.2095 1980.9676 784.63139 317.32779 130.01976 53.738208 22.345896 9.3332512 3.9111868 1.6432066 .69174560 .29167360 .12314410 .04925760 .00006370 -.0000176 .00000516 -.0000038 .00000585 -.0000091 .00001567 .00044935 -.0001241 .00003629 -.0000273 .00004096 -.0000571 .00009351 .00147142 -.0004076 .00011970 -.0000876 .00013668 -.0002330 .00041879 .00498429 -.0013820 .00040336 -.0003073 .00045296 -.0005625 .00086323 .01525241 -.0042763 .00125841 -.0009151 .00144216 -.0025776 .00472419 .04494424 -.0128162 .00374805 -.0028671 .00420970 -.0050685 .00767113 .12035338 -.0361097 .01069509 -.0077799 .01231522 -.0223147 .04154294 .26908335 -.0898726 .02665475 -.0205390 .03016574 -.0357024 .05501805 .40722490 -.1772888 .05454724 -.0395676 .06449660 -.1280024 .25682345 .25831856 -.1731201 .05462756 -.0460048 .06268013 -.0214589 -.0404978 .02714669 .16887115 -.0569242 .06098330 -.0876168 -.0189056 -.0715154 .00400872 .63115534 -.2965855 .20575809 -.3943469 1.2906060 -2.897299 -.0019271 .36103178 -.3293273 .40570893 -.5518069 -.8855693 6.9650422 .00134644 .00184135 .30470795 -.8189929 1.9999361 -2.714876 -8.363035 -.0008115 .01069710 .67383630 -.4447134 -.2782984 5.6893871 6.8878417 .00036382 -.0043230 .27748421 .18735812 -2.352825 -4.928902 -3.917652 -.0000987 .00124248 .01304772 1.0072258 1.7923271 1.8665411 1.1859567 * p-type ANO's (max 7 functions can be used) 12 7 1129.1269 274.03515 97.402584 38.085518 15.471033 6.4056590 2.6812828 1.1300050 .47839950 .20318050 .08649230 .03459690 .00077145 -.0001970 .00018333 -.0002800 .00043230 -.0004091 .00057233 .00572945 -.0014624 .00130515 -.0017259 .00288638 -.0061134 .01014019 .02477182 -.0064004 .00600239 -.0094008 .01459323 -.0121902 .01747887 .09109122 -.0238763 .02129088 -.0279784 .04821802 -.1093380 .19345732 .24064577 -.0653201 .06221627 -.1006796 .16282315 -.1401787 .19565545 .40976882 -.1147693 .09978781 -.1176716 .20594756 -.5829290 .89486819 .35226804 -.1065702 .11944864 -.2566543 .24014052 1.0378398 -3.144117 .08382797 .11048130 -.1595989 .68243796 -1.826697 .43994605 4.2924667 .00271787 .41795827 -.6701145 .66515564 1.8021455 -2.443449 -4.156739 .00078655 .42517813 .01331064 -1.445138 .02939534 3.4947292 3.3172091 .00011535 .19228231 .64871747 .12745221 -1.469665 -2.985550 -2.046750 .00003404 .04207771 .37095119 .77294449 1.1261511 1.3363311 .74630740 * d-type ANO's (max 5 functions can be used) 5 5 3.0053679 1.2172976 .49305560 .19970780 .07988310 .03293922 -.0319187 .15012046 -.1798164 1.6305475 .16386221 .29392107 -.8238332 1.6521729 -1.685729 .58677406 .46210890 -.0496411 -2.428826 1.0689462 .31916052 -.3236054 1.3217693 1.9779612 -.6113678 .08508563 -.7556117 -1.118038 -.8770788 .22739086 * f-type ANO's (max 4 functions can be used) 4 4 1.1000988 .52721330 .25266270 .10106510 .20845644 -.5944200 .91250849 -1.410701 .55071337 -.3364989 -.6710704 2.5872173 .33354097 .71034940 -.5285472 -2.250817 .06724721 .35946202 1.0091990 1.0243606 ************************************************************************ /Cl.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * Cl Clorine atom * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * Cl 0.000 SDCI 1.000 * * Cl 0.050 SDCI 1.000 * * Cl+ 0.000 SDCI 1.000 * * Cl- 0.000 SDCI 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 17 * s-type ANO's (max 7 functions can be used) 17 7 399432.47 56908.833 16874.769 6010.0278 2303.2830 915.65994 371.72009 152.89109 63.436303 26.481723 11.104112 4.6716289 1.9704520 .83279460 .35254090 .14943410 .05977360 .00006215 -.0000174 .00000531 -.0000047 .00000595 -.0000092 .00001551 .00043838 -.0001229 .00003739 -.0000337 .00004122 -.0000559 .00009533 .00142781 -.0004013 .00012271 -.0001083 .00013955 -.0002433 .00040362 .00481620 -.0013556 .00041159 -.0003741 .00044686 -.0005185 .00090407 .01468157 -.0041744 .00127960 -.0011233 .00146844 -.0027098 .00447787 .04311398 -.0124726 .00379416 -.0034609 .00411004 -.0045562 .00805528 .11558388 -.0351047 .01083171 -.0095186 .01251189 -.0234201 .03915746 .26016348 -.0877502 .02707379 -.0248663 .02954625 -.0319448 .05872894 .40382380 -.1756425 .05631797 -.0496454 .06763368 -.1391522 .24500845 .27179877 -.1820699 .05980454 -.0590132 .06396442 -.0053262 .01008609 .03338125 .14753370 -.0511335 .06729192 -.0762294 -.0811467 -.1510727 .00356211 .63295111 -.3126721 .26850578 -.4455588 1.4957995 -2.806411 -.0016560 .37614178 -.3437438 .51536265 -.5319150 -1.371860 6.9280066 .00117962 .00380802 .32577967 -1.116105 2.3892293 -2.020187 -8.506770 -.0007311 .01133746 .66892575 -.5291452 -1.299264 5.2474142 7.2157722 .00032425 -.0044445 .27170146 .76655700 -1.504787 -4.985134 -4.249805 -.0000879 .00129047 .01386816 .59696595 1.6573777 2.0610818 1.3380072 * p-type ANO's (max 7 functions can be used) 12 7 1288.9716 312.24430 111.34634 43.736087 17.856524 7.4327659 3.1282538 1.3257214 .56441910 .24107410 .10320890 .04128360 .00078181 -.0002107 .00020575 -.0003172 .00045514 -.0003784 .00059932 .00581729 -.0015704 .00146090 -.0019462 .00362539 -.0069306 .00926810 .02503057 -.0068304 .00673436 -.0106718 .01501985 -.0105414 .01878480 .09188004 -.0255201 .02376316 -.0315749 .06149816 -.1255272 .17836417 .24258072 -.0697489 .07010553 -.1157486 .16963861 -.1251477 .21862785 .41394424 -.1238756 .11161894 -.1290865 .28532032 -.6700512 .75606057 .34789086 -.1085162 .12978530 -.2764933 .03758123 1.4960326 -2.954154 .07717314 .13894281 -.2335413 .89183689 -1.854784 -.4868674 4.2819154 .00312835 .42954359 -.6718963 .41342424 2.4337684 -1.469269 -4.414647 .00050049 .40829131 .10952051 -1.538377 -.9402668 2.9379877 3.7696830 .00034786 .18156256 .66424757 .46781029 -.7732962 -2.927422 -2.487804 -.0000238 .03396053 .30179468 .59904463 .92109142 1.4598129 .96877907 * d-type ANO's (max 5 functions can be used) 5 5 3.6204561 1.4775717 .60302300 .24610430 .09844170 .03682298 -.0484380 .16746529 -.1146750 1.6517920 .17638808 .39297464 -.9448960 1.5342644 -1.776319 .59139283 .47951806 .27892621 -2.416469 1.1778191 .30996037 -.5621245 1.0481966 2.0936718 -.6987117 .06672018 -.5625776 -1.127109 -1.000086 .26925521 * f-type ANO's (max 4 functions can be used) 4 4 1.3568964 .66136460 .32235560 .12894220 .22438063 -.6873623 1.2894102 -1.109435 .56956395 -.2610440 -1.578934 2.3115879 .30148671 .82343588 .36185604 -2.330253 .04940109 .21671325 .64784529 1.3265030 ************************************************************************ /Ar.ano.Widmark.17s12p5d4f.7s7p5d4f. P.-O. Widmark, B. J. Persson, and B. O. Roos Theor. Chim. Acta 79, 419 (1991) ************************************************************************ * Ar Argon atomm * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * * * Contraction: State Field Method Weight * * Ar 0.000 SDCI 1.000 * * Ar 0.050 SDCI 1.000 * * * * Contraction range: 4s3p2d1f - 7s6p4f3d * * * ************************************************************************ a 18 * s-type ANO's (max 7 functions can be used) 17 7 455476.77 64817.743 19256.987 6877.0073 2643.4877 1054.2375 429.37122 177.18859 73.763945 30.897007 12.999482 5.4876793 2.3225716 .98498070 .41839730 .17795940 .07118380 .00006096 -.0000173 .00000544 -.0000053 .00000579 -.0000101 .00001574 .00043020 -.0001222 .00003829 -.0000375 .00003978 -.0000588 .00010504 .00139466 -.0003969 .00012513 -.0001202 .00013641 -.0002726 .00038069 .00468779 -.0013367 .00041795 -.0004134 .00042380 -.0005108 .00108896 .01424066 -.0040986 .00129572 -.0012382 .00143205 -.0030570 .00405999 .04169365 -.0122134 .00382578 -.0037976 .00386068 -.0043637 .00992588 .11183053 -.0343322 .01092652 -.0104554 .01216691 -.0263712 .03532764 .25298878 -.0861007 .02735689 -.0273526 .02778303 -.0303692 .07413651 .40044790 -.1742768 .05765806 -.0554677 .06724781 -.1609503 .22171966 .28245090 -.1890266 .06394978 -.0686523 .06200867 .01248080 .11793481 .03906305 .13009718 -.0457282 .07055596 -.0604152 -.1543186 -.4561530 .00314565 .63399171 -.3257725 .30115546 -.4638701 1.8359115 -2.314708 -.0013916 .38815020 -.3533104 .61789886 -.4931132 -2.053034 6.4902280 .00101034 .00573222 .33817566 -1.433774 2.4139497 -1.208328 -8.429608 -.0006485 .01193554 .66223091 -.2709471 -1.535975 4.6352125 7.5075092 .00028402 -.0044941 .27636906 .77596409 -1.277294 -4.696117 -4.596645 -.0000771 .00131952 .00949692 .50334371 1.6378895 1.9882945 1.4824485 * p-type ANO's (max 7 functions can be used) 12 7 1462.4962 354.06731 126.69779 49.989095 20.509295 8.5804641 3.6301049 1.5465280 .66193690 .28424280 .12234630 .04893850 .00078756 -.0002212 .00029752 -.0004543 .00038932 -.0004187 .00063114 .00586048 -.0016514 .00201545 -.0031815 .00580901 -.0083769 .00563077 .02510137 -.0071399 .00979652 -.0151158 .01133247 -.0115185 .02205071 .09200774 -.0267171 .03265686 -.0527992 .10360929 -.1567219 .11358456 .24317197 -.0730722 .10366041 -.1702720 .13463887 -.1416172 .26047038 .41674542 -.1313295 .14799999 -.2312750 .54075660 -.7732953 .29282594 .34542045 -.1096421 .20744830 -.2035281 -.9562551 2.4202978 -1.970211 .07305360 .16048636 -.5079685 1.7452925 -.5069180 -2.743139 3.4193355 .00294397 .43595556 -.8042402 -1.396303 2.3278004 1.6616695 -4.207919 -.0002394 .40458441 .69669502 -.4727185 -2.632171 .06039893 4.3423486 .00028995 .17125106 .46331690 .89125570 1.0925195 -1.405839 -3.460606 -.0000934 .01351308 .04908714 .06889766 .35266723 1.2633622 1.6234043 * d-type ANO's (max 5 functions can be used) 5 5 4.3288417 1.7742302 .72719060 .29804820 .11921930 .04003444 -.0575340 .16735357 -.0845008 1.6633915 .18334334 .42320227 -.9667404 1.4950519 -1.826726 .59072873 .45075094 .33376377 -2.418135 1.2404958 .30437283 -.5696319 1.0041472 2.1173288 -.7463942 .06258812 -.5510258 -1.119444 -1.014984 .28569442 * f-type ANO's (max 4 functions can be used) 4 4 1.6311740 .82032880 .41254910 .16501960 .23597497 -.7659268 1.4738938 -1.014026 .57618801 -.1737742 -2.048792 2.2687760 .27800823 .84810472 .80520996 -2.383479 .04019225 .16638315 .46484375 1.4275116 ************************************************************************ ergo-3.8/basis/aug-cc-pVTZ0000755000175000017500000062414113427502153012302 00000000000000$ aug-cc-pVTZ EMSL Basis Set Exchange Library 11/10/15 12:41 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., J. Chem. Phys., 110, 7667 (1999) $ $ Elements References $ -------- --------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). $ B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, $ 6796 (1992). $ Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ $ HYDROGEN (6s,3p,2d) -> [4s,3p,2d] $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] $ HYDROGEN (1s,1p,1d) a 1 $ S-TYPE FUNCTIONS 6 4 0 33.8700000 0.0060680 0.0000000 0.0000000 0.0000000 5.0950000 0.0453080 0.0000000 0.0000000 0.0000000 1.1590000 0.2028220 0.0000000 0.0000000 0.0000000 0.3258000 0.0000000 1.0000000 0.0000000 0.0000000 0.1027000 0.0000000 0.0000000 1.0000000 0.0000000 0.0252600 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 3 3 0 1.4070000 1.0000000 0.0000000 0.0000000 0.3880000 0.0000000 1.0000000 0.0000000 0.1020000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.0570000 1.0000000 0.0000000 0.2470000 0.0000000 1.0000000 $ HELIUM (7s,3p,2d) -> [4s,3p,2d] $ HELIUM (6s,2p,1d) -> [3s,2p,1d] $ HELIUM (1s,1p,1d) a 2 $ S-TYPE FUNCTIONS 7 4 0 234.0000000 0.0025870 0.0000000 0.0000000 0.0000000 35.1600000 0.0195330 0.0000000 0.0000000 0.0000000 7.9890000 0.0909980 0.0000000 0.0000000 0.0000000 2.2120000 0.2720500 0.0000000 0.0000000 0.0000000 0.6669000 0.0000000 1.0000000 0.0000000 0.0000000 0.2089000 0.0000000 0.0000000 1.0000000 0.0000000 0.0513800 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 3 3 0 3.0440000 1.0000000 0.0000000 0.0000000 0.7580000 0.0000000 1.0000000 0.0000000 0.1993000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.9650000 1.0000000 0.0000000 0.4592000 0.0000000 1.0000000 $ LITHIUM (12s,6p,3d,2f) -> [5s,4p,3d,2f] $ LITHIUM (11s,5p,2d,1f) -> [4s,3p,2d,1f] $ LITHIUM (1s,1p,1d,1f) a 3 $ S-TYPE FUNCTIONS 12 5 0 5988.0000000 0.0001330 -0.0000210 0.0000000 0.0000000 0.0000000 898.9000000 0.0010250 -0.0001610 0.0000000 0.0000000 0.0000000 205.9000000 0.0052720 -0.0008200 0.0000000 0.0000000 0.0000000 59.2400000 0.0209290 -0.0033260 0.0000000 0.0000000 0.0000000 19.8700000 0.0663400 -0.0105190 0.0000000 0.0000000 0.0000000 7.4060000 0.1657750 -0.0280970 0.0000000 0.0000000 0.0000000 2.9300000 0.3150380 -0.0559360 0.0000000 0.0000000 0.0000000 1.1890000 0.3935230 -0.0992370 0.0000000 0.0000000 0.0000000 0.4798000 0.1908700 -0.1121890 0.0000000 0.0000000 0.0000000 0.0750900 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0283200 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0076000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 3.2660000 0.0086300 0.0000000 0.0000000 0.0000000 0.6511000 0.0475380 0.0000000 0.0000000 0.0000000 0.1696000 0.2097720 0.0000000 0.0000000 0.0000000 0.0557800 0.0000000 1.0000000 0.0000000 0.0000000 0.0205000 0.0000000 0.0000000 1.0000000 0.0000000 0.0091000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1874000 1.0000000 0.0000000 0.0000000 0.0801000 0.0000000 1.0000000 0.0000000 0.0371000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.1829000 1.0000000 0.0000000 0.0816000 0.0000000 1.0000000 $ BERYLLIUM (12s,6p,3d,2f) -> [5s,4p,3d,2f] $ BERYLLIUM (11s,5p,2d,1f) -> [4s,3p,2d,1f] $ BERYLLIUM (1s,1p,1d,1f) a 4 $ S-TYPE FUNCTIONS 12 5 0 6863.0000000 0.0002360 -0.0000430 0.0000000 0.0000000 0.0000000 1030.0000000 0.0018260 -0.0003330 0.0000000 0.0000000 0.0000000 234.7000000 0.0094520 -0.0017360 0.0000000 0.0000000 0.0000000 66.5600000 0.0379570 -0.0070120 0.0000000 0.0000000 0.0000000 21.6900000 0.1199650 -0.0231260 0.0000000 0.0000000 0.0000000 7.7340000 0.2821620 -0.0581380 0.0000000 0.0000000 0.0000000 2.9160000 0.4274040 -0.1145560 0.0000000 0.0000000 0.0000000 1.1300000 0.2662780 -0.1359080 0.0000000 0.0000000 0.0000000 0.1101000 -0.0072750 0.5774410 0.0000000 0.0000000 0.0000000 0.2577000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0440900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0150300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 7.4360000 0.0107360 0.0000000 0.0000000 0.0000000 1.5770000 0.0628540 0.0000000 0.0000000 0.0000000 0.4352000 0.2481800 0.0000000 0.0000000 0.0000000 0.1438000 0.0000000 1.0000000 0.0000000 0.0000000 0.0499400 0.0000000 0.0000000 1.0000000 0.0000000 0.0070600 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.3480000 1.0000000 0.0000000 0.0000000 0.1803000 0.0000000 1.0000000 0.0000000 0.0654000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.3250000 1.0000000 0.0000000 0.1533000 0.0000000 1.0000000 $ BORON (11s,6p,3d,2f) -> [5s,4p,3d,2f] $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ BORON (1s,1p,1d,1f) a 5 $ S-TYPE FUNCTIONS 11 5 0 5473.0000000 0.0005550 -0.0001120 0.0000000 0.0000000 0.0000000 820.9000000 0.0042910 -0.0008680 0.0000000 0.0000000 0.0000000 186.8000000 0.0219490 -0.0044840 0.0000000 0.0000000 0.0000000 52.8300000 0.0844410 -0.0176830 0.0000000 0.0000000 0.0000000 17.0800000 0.2385570 -0.0536390 0.0000000 0.0000000 0.0000000 5.9990000 0.4350720 -0.1190050 0.0000000 0.0000000 0.0000000 2.2080000 0.3419550 -0.1658240 0.0000000 0.0000000 0.0000000 0.2415000 -0.0095450 0.5959810 0.0000000 0.0000000 0.0000000 0.5879000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0861000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0291400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 12.0500000 0.0131180 0.0000000 0.0000000 0.0000000 2.6130000 0.0798960 0.0000000 0.0000000 0.0000000 0.7475000 0.2772750 0.0000000 0.0000000 0.0000000 0.2385000 0.0000000 1.0000000 0.0000000 0.0000000 0.0769800 0.0000000 0.0000000 1.0000000 0.0000000 0.0209600 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.6610000 1.0000000 0.0000000 0.0000000 0.1990000 0.0000000 1.0000000 0.0000000 0.0604000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4900000 1.0000000 0.0000000 0.1630000 0.0000000 1.0000000 $ CARBON (11s,6p,3d,2f) -> [5s,4p,3d,2f] $ CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ CARBON (1s,1p,1d,1f) a 6 $ S-TYPE FUNCTIONS 11 5 0 8236.0000000 0.0005310 -0.0001130 0.0000000 0.0000000 0.0000000 1235.0000000 0.0041080 -0.0008780 0.0000000 0.0000000 0.0000000 280.8000000 0.0210870 -0.0045400 0.0000000 0.0000000 0.0000000 79.2700000 0.0818530 -0.0181330 0.0000000 0.0000000 0.0000000 25.5900000 0.2348170 -0.0557600 0.0000000 0.0000000 0.0000000 8.9970000 0.4344010 -0.1268950 0.0000000 0.0000000 0.0000000 3.3190000 0.3461290 -0.1703520 0.0000000 0.0000000 0.0000000 0.3643000 -0.0089830 0.5986840 0.0000000 0.0000000 0.0000000 0.9059000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1285000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0440200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 18.7100000 0.0140310 0.0000000 0.0000000 0.0000000 4.1330000 0.0868660 0.0000000 0.0000000 0.0000000 1.2000000 0.2902160 0.0000000 0.0000000 0.0000000 0.3827000 0.0000000 1.0000000 0.0000000 0.0000000 0.1209000 0.0000000 0.0000000 1.0000000 0.0000000 0.0356900 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 1.0970000 1.0000000 0.0000000 0.0000000 0.3180000 0.0000000 1.0000000 0.0000000 0.1000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.7610000 1.0000000 0.0000000 0.2680000 0.0000000 1.0000000 $ NITROGEN (11s,6p,3d,2f) -> [5s,4p,3d,2f] $ NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NITROGEN (1s,1p,1d,1f) a 7 $ S-TYPE FUNCTIONS 11 5 0 11420.0000000 0.0005230 -0.0001150 0.0000000 0.0000000 0.0000000 1712.0000000 0.0040450 -0.0008950 0.0000000 0.0000000 0.0000000 389.3000000 0.0207750 -0.0046240 0.0000000 0.0000000 0.0000000 110.0000000 0.0807270 -0.0185280 0.0000000 0.0000000 0.0000000 35.5700000 0.2330740 -0.0573390 0.0000000 0.0000000 0.0000000 12.5400000 0.4335010 -0.1320760 0.0000000 0.0000000 0.0000000 4.6440000 0.3474720 -0.1725100 0.0000000 0.0000000 0.0000000 0.5118000 -0.0085080 0.5999440 0.0000000 0.0000000 0.0000000 1.2930000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1787000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0576000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 26.6300000 0.0146700 0.0000000 0.0000000 0.0000000 5.9480000 0.0917640 0.0000000 0.0000000 0.0000000 1.7420000 0.2986830 0.0000000 0.0000000 0.0000000 0.5550000 0.0000000 1.0000000 0.0000000 0.0000000 0.1725000 0.0000000 0.0000000 1.0000000 0.0000000 0.0491000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 1.6540000 1.0000000 0.0000000 0.0000000 0.4690000 0.0000000 1.0000000 0.0000000 0.1510000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.0930000 1.0000000 0.0000000 0.3640000 0.0000000 1.0000000 $ OXYGEN (11s,6p,3d,2f) -> [5s,4p,3d,2f] $ OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ OXYGEN (1s,1p,1d,1f) a 8 $ S-TYPE FUNCTIONS 11 5 0 15330.0000000 0.0005080 -0.0001150 0.0000000 0.0000000 0.0000000 2299.0000000 0.0039290 -0.0008950 0.0000000 0.0000000 0.0000000 522.4000000 0.0202430 -0.0046360 0.0000000 0.0000000 0.0000000 147.3000000 0.0791810 -0.0187240 0.0000000 0.0000000 0.0000000 47.5500000 0.2306870 -0.0584630 0.0000000 0.0000000 0.0000000 16.7600000 0.4331180 -0.1364630 0.0000000 0.0000000 0.0000000 6.2070000 0.3502600 -0.1757400 0.0000000 0.0000000 0.0000000 0.6882000 -0.0081540 0.6034180 0.0000000 0.0000000 0.0000000 1.7520000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2384000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0737600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 34.4600000 0.0159280 0.0000000 0.0000000 0.0000000 7.7490000 0.0997400 0.0000000 0.0000000 0.0000000 2.2800000 0.3104920 0.0000000 0.0000000 0.0000000 0.7156000 0.0000000 1.0000000 0.0000000 0.0000000 0.2140000 0.0000000 0.0000000 1.0000000 0.0000000 0.0597400 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 2.3140000 1.0000000 0.0000000 0.0000000 0.6450000 0.0000000 1.0000000 0.0000000 0.2140000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.4280000 1.0000000 0.0000000 0.5000000 0.0000000 1.0000000 $ FLUORINE (11s,6p,3d,2f) -> [5s,4p,3d,2f] $ FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ FLUORINE (1s,1p,1d,1f) a 9 $ S-TYPE FUNCTIONS 11 5 0 19500.0000000 0.0005070 -0.0001170 0.0000000 0.0000000 0.0000000 2923.0000000 0.0039230 -0.0009120 0.0000000 0.0000000 0.0000000 664.5000000 0.0202000 -0.0047170 0.0000000 0.0000000 0.0000000 187.5000000 0.0790100 -0.0190860 0.0000000 0.0000000 0.0000000 60.6200000 0.2304390 -0.0596550 0.0000000 0.0000000 0.0000000 21.4200000 0.4328720 -0.1400100 0.0000000 0.0000000 0.0000000 7.9500000 0.3499640 -0.1767820 0.0000000 0.0000000 0.0000000 0.8815000 -0.0078920 0.6050430 0.0000000 0.0000000 0.0000000 2.2570000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3041000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0915800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 43.8800000 0.0166650 0.0000000 0.0000000 0.0000000 9.9260000 0.1044720 0.0000000 0.0000000 0.0000000 2.9300000 0.3172600 0.0000000 0.0000000 0.0000000 0.9132000 0.0000000 1.0000000 0.0000000 0.0000000 0.2672000 0.0000000 0.0000000 1.0000000 0.0000000 0.0736100 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 3.1070000 1.0000000 0.0000000 0.0000000 0.8550000 0.0000000 1.0000000 0.0000000 0.2920000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.9170000 1.0000000 0.0000000 0.7240000 0.0000000 1.0000000 $ NEON (11s,6p,3d,2f) -> [5s,4p,3d,2f] $ NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NEON (1s,1p,1d,1f) a 10 $ S-TYPE FUNCTIONS 11 5 0 24350.0000000 0.0005020 -0.0001180 0.0000000 0.0000000 0.0000000 3650.0000000 0.0038810 -0.0009150 0.0000000 0.0000000 0.0000000 829.6000000 0.0199970 -0.0047370 0.0000000 0.0000000 0.0000000 234.0000000 0.0784180 -0.0192330 0.0000000 0.0000000 0.0000000 75.6100000 0.2296760 -0.0603690 0.0000000 0.0000000 0.0000000 26.7300000 0.4327220 -0.1425080 0.0000000 0.0000000 0.0000000 9.9270000 0.3506420 -0.1777100 0.0000000 0.0000000 0.0000000 1.1020000 -0.0076450 0.6058360 0.0000000 0.0000000 0.0000000 2.8360000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3782000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1133000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 6 4 0 54.7000000 0.0171510 0.0000000 0.0000000 0.0000000 12.4300000 0.1076560 0.0000000 0.0000000 0.0000000 3.6790000 0.3216810 0.0000000 0.0000000 0.0000000 1.1430000 0.0000000 1.0000000 0.0000000 0.0000000 0.3300000 0.0000000 0.0000000 1.0000000 0.0000000 0.0917500 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 4.0140000 1.0000000 0.0000000 0.0000000 1.0960000 0.0000000 1.0000000 0.0000000 0.3860000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.5440000 1.0000000 0.0000000 1.0840000 0.0000000 1.0000000 $ SODIUM (17s,11p,3d,2f) -> [6s,5p,3d,2f] $ SODIUM (16s,10p,2d,1f) -> [5s,4p,2d,1f] $ SODIUM (1s,1p,1d,1f) a 11 $ S-TYPE FUNCTIONS 17 6 0 423000.0000000 0.180618D-04 -0.440653D-05 0.663019D-06 0.0000000 0.0000000 0.0000000 63340.0000000 0.140430D-03 -0.343443D-04 0.515769D-05 0.0000000 0.0000000 0.0000000 14410.0000000 0.738438D-03 -0.180114D-03 0.271250D-04 0.0000000 0.0000000 0.0000000 4077.0000000 0.311182D-02 -0.763900D-03 0.114635D-03 0.0000000 0.0000000 0.0000000 1328.0000000 0.112081D-01 -0.275248D-02 0.415118D-03 0.0000000 0.0000000 0.0000000 478.6000000 0.352828D-01 -0.886016D-02 0.132978D-02 0.0000000 0.0000000 0.0000000 186.2000000 0.959897D-01 -0.247939D-01 0.375595D-02 0.0000000 0.0000000 0.0000000 76.9200000 0.213735D+00 -0.605995D-01 0.914025D-02 0.0000000 0.0000000 0.0000000 33.3200000 0.348688D+00 -0.116446D+00 0.179859D-01 0.0000000 0.0000000 0.0000000 15.0000000 0.324566D+00 -0.162437D+00 0.251477D-01 0.0000000 0.0000000 0.0000000 6.8690000 0.112633D+00 -0.438891D-01 0.763522D-02 0.0000000 0.0000000 0.0000000 2.6830000 0.706797D-02 0.337917D+00 -0.614589D-01 0.0000000 0.0000000 0.0000000 1.1090000 0.598010D-03 0.561347D+00 -0.115721D+00 0.0000000 0.0000000 0.0000000 0.0601500 -0.530870D-05 0.406754D-02 0.626406D+00 0.0000000 0.0000000 0.0000000 0.4540000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0238200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0066500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 243.3000000 0.224392D-02 -0.222401D-03 0.0000000 0.0000000 0.0000000 57.3900000 0.173997D-01 -0.174277D-02 0.0000000 0.0000000 0.0000000 18.1000000 0.774125D-01 -0.775456D-02 0.0000000 0.0000000 0.0000000 6.5750000 0.219102D+00 -0.225187D-01 0.0000000 0.0000000 0.0000000 2.5210000 0.378522D+00 -0.384330D-01 0.0000000 0.0000000 0.0000000 0.9607000 0.394902D+00 -0.450177D-01 0.0000000 0.0000000 0.0000000 0.3512000 0.160424D+00 -0.192132D-01 0.0000000 0.0000000 0.0000000 0.0982700 0.233311D-02 0.182697D+00 0.0000000 0.0000000 0.0000000 0.0373400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0150000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0070000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1367000 1.0000000 0.0000000 0.0000000 0.0636000 0.0000000 1.0000000 0.0000000 0.0223000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.1397000 1.0000000 0.0000000 0.0714000 0.0000000 1.0000000 $ MAGNESIUM (16s,11p,3d,2f) -> [6s,5p,3d,2f] $ MAGNESIUM (15s,10p,2d,1f) -> [5s,4p,2d,1f] $ MAGNESIUM (1s,1p,1d,1f) a 12 $ S-TYPE FUNCTIONS 16 6 0 164900.0000000 0.729929D-04 -0.184248D-04 0.355176D-05 0.0000000 0.0000000 0.0000000 24710.0000000 0.566652D-03 -0.143500D-03 0.276420D-04 0.0000000 0.0000000 0.0000000 5628.0000000 0.296269D-02 -0.748710D-03 0.144404D-03 0.0000000 0.0000000 0.0000000 1596.0000000 0.122962D-01 -0.314407D-02 0.605744D-03 0.0000000 0.0000000 0.0000000 521.0000000 0.427324D-01 -0.110481D-01 0.213527D-02 0.0000000 0.0000000 0.0000000 188.0000000 0.123013D+00 -0.336058D-01 0.649934D-02 0.0000000 0.0000000 0.0000000 73.0100000 0.274832D+00 -0.825946D-01 0.161446D-01 0.0000000 0.0000000 0.0000000 29.9000000 0.401818D+00 -0.159314D+00 0.315766D-01 0.0000000 0.0000000 0.0000000 12.5400000 0.264697D+00 -0.152888D+00 0.316374D-01 0.0000000 0.0000000 0.0000000 4.3060000 0.332612D-01 0.190849D+00 -0.439140D-01 0.0000000 0.0000000 0.0000000 1.8260000 -0.441335D-02 0.579964D+00 -0.151093D+00 0.0000000 0.0000000 0.0000000 0.7417000 0.206024D-02 0.372029D+00 -0.217668D+00 0.0000000 0.0000000 0.0000000 0.0761200 0.708195D-03 -0.119344D-01 0.547245D+00 0.0000000 0.0000000 0.0000000 0.1457000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0331000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0129000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 5 0 316.9000000 0.207532D-02 -0.329727D-03 0.0000000 0.0000000 0.0000000 74.8600000 0.162869D-01 -0.258754D-02 0.0000000 0.0000000 0.0000000 23.7200000 0.738697D-01 -0.119120D-01 0.0000000 0.0000000 0.0000000 8.6690000 0.214297D+00 -0.350227D-01 0.0000000 0.0000000 0.0000000 3.3630000 0.382154D+00 -0.639968D-01 0.0000000 0.0000000 0.0000000 1.3100000 0.398178D+00 -0.704436D-01 0.0000000 0.0000000 0.0000000 0.4911000 0.152878D+00 -0.375836D-01 0.0000000 0.0000000 0.0000000 0.2364000 -0.437540D-02 0.177043D+00 0.0000000 0.0000000 0.0000000 0.0873300 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0323700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0074500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1260000 1.0000000 0.0000000 0.0000000 0.2940000 0.0000000 1.0000000 0.0000000 0.0468000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2520000 1.0000000 0.0000000 0.0940000 0.0000000 1.0000000 $ ALUMINUM (16s,10p,3d,2f) -> [6s,5p,3d,2f] $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ALUMINUM (1s,1p,1d,1f) a 13 $ S-TYPE FUNCTIONS 16 6 0 205500.0000000 0.678836D-04 -0.176377D-04 0.407315D-05 0.0000000 0.0000000 0.0000000 30780.0000000 0.527149D-03 -0.137195D-03 0.316566D-04 0.0000000 0.0000000 0.0000000 7006.0000000 0.276203D-02 -0.718910D-03 0.166116D-03 0.0000000 0.0000000 0.0000000 1985.0000000 0.114728D-01 -0.301146D-02 0.694992D-03 0.0000000 0.0000000 0.0000000 649.1000000 0.398188D-01 -0.106014D-01 0.245511D-02 0.0000000 0.0000000 0.0000000 235.0000000 0.115040D+00 -0.321345D-01 0.744598D-02 0.0000000 0.0000000 0.0000000 91.6200000 0.260887D+00 -0.803156D-01 0.188253D-01 0.0000000 0.0000000 0.0000000 37.6700000 0.396386D+00 -0.156794D+00 0.372772D-01 0.0000000 0.0000000 0.0000000 15.9100000 0.284597D+00 -0.168376D+00 0.419496D-01 0.0000000 0.0000000 0.0000000 5.8500000 0.444583D-01 0.126879D+00 -0.354375D-01 0.0000000 0.0000000 0.0000000 2.5420000 -0.489838D-02 0.561494D+00 -0.175132D+00 0.0000000 0.0000000 0.0000000 1.0570000 0.261253D-02 0.436613D+00 -0.276203D+00 0.0000000 0.0000000 0.0000000 0.1455000 0.722068D-03 -0.114563D-01 0.652809D+00 0.0000000 0.0000000 0.0000000 0.2931000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0565000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0221000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 444.4000000 0.162786D-02 -0.286341D-03 0.0000000 0.0000000 0.0000000 105.1000000 0.130687D-01 -0.242308D-02 0.0000000 0.0000000 0.0000000 33.4700000 0.612341D-01 -0.108658D-01 0.0000000 0.0000000 0.0000000 12.3300000 0.187870D+00 -0.364307D-01 0.0000000 0.0000000 0.0000000 4.8690000 0.360452D+00 -0.641074D-01 0.0000000 0.0000000 0.0000000 1.9610000 0.408454D+00 -0.972239D-01 0.0000000 0.0000000 0.0000000 0.1888000 0.976514D-02 0.503448D+00 0.0000000 0.0000000 0.0000000 0.7834000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0555700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0146000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1090000 1.0000000 0.0000000 0.0000000 0.3330000 0.0000000 1.0000000 0.0000000 0.0356000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2440000 1.0000000 0.0000000 0.0858000 0.0000000 1.0000000 $ SILICON (16s,10p,3d,2f) -> [6s,5p,3d,2f] $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SILICON (1s,1p,1d,1f) a 14 $ S-TYPE FUNCTIONS 16 6 0 254900.0000000 0.625101D-04 -0.166370D-04 0.426257D-05 0.0000000 0.0000000 0.0000000 38190.0000000 0.485553D-03 -0.129310D-03 0.331062D-04 0.0000000 0.0000000 0.0000000 8690.0000000 0.254516D-02 -0.678828D-03 0.174015D-03 0.0000000 0.0000000 0.0000000 2462.0000000 0.105866D-01 -0.284117D-02 0.727574D-03 0.0000000 0.0000000 0.0000000 804.8000000 0.368787D-01 -0.100551D-01 0.258333D-02 0.0000000 0.0000000 0.0000000 291.3000000 0.107479D+00 -0.305774D-01 0.786354D-02 0.0000000 0.0000000 0.0000000 113.6000000 0.247936D+00 -0.777256D-01 0.202155D-01 0.0000000 0.0000000 0.0000000 46.7500000 0.390927D+00 -0.154236D+00 0.407320D-01 0.0000000 0.0000000 0.0000000 19.8200000 0.302026D+00 -0.180368D+00 0.499358D-01 0.0000000 0.0000000 0.0000000 7.7080000 0.559236D-01 0.798218D-01 -0.249396D-01 0.0000000 0.0000000 0.0000000 3.3400000 -0.402406D-02 0.547441D+00 -0.190350D+00 0.0000000 0.0000000 0.0000000 1.4020000 0.258030D-02 0.480119D+00 -0.318350D+00 0.0000000 0.0000000 0.0000000 0.2070000 0.607930D-03 -0.106996D-01 0.681180D+00 0.0000000 0.0000000 0.0000000 0.4387000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0794400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0330000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 481.5000000 0.192045D-02 -0.405220D-03 0.0000000 0.0000000 0.0000000 113.9000000 0.153552D-01 -0.335896D-02 0.0000000 0.0000000 0.0000000 36.2300000 0.713991D-01 -0.152860D-01 0.0000000 0.0000000 0.0000000 13.3400000 0.213052D+00 -0.489218D-01 0.0000000 0.0000000 0.0000000 5.2520000 0.390354D+00 -0.855008D-01 0.0000000 0.0000000 0.0000000 2.1200000 0.393721D+00 -0.112137D+00 0.0000000 0.0000000 0.0000000 0.2528000 0.395630D-02 0.551919D+00 0.0000000 0.0000000 0.0000000 0.8561000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0788900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0237000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.1590000 1.0000000 0.0000000 0.0000000 0.4810000 0.0000000 1.0000000 0.0000000 0.0556000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.3360000 1.0000000 0.0000000 0.1250000 0.0000000 1.0000000 $ PHOSPHOROUS (16s,10p,3d,2f) -> [6s,5p,3d,2f] $ PHOSPHOROUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ PHOSPHOROUS (1s,1p,1d,1f) a 15 $ S-TYPE FUNCTIONS 16 6 0 312400.0000000 0.576960D-04 -0.156709D-04 0.430631D-05 0.0000000 0.0000000 0.0000000 46800.0000000 0.448296D-03 -0.121724D-03 0.334194D-04 0.0000000 0.0000000 0.0000000 10650.0000000 0.234939D-02 -0.639672D-03 0.175885D-03 0.0000000 0.0000000 0.0000000 3018.0000000 0.978265D-02 -0.267426D-02 0.734340D-03 0.0000000 0.0000000 0.0000000 986.8000000 0.341467D-01 -0.949831D-02 0.261775D-02 0.0000000 0.0000000 0.0000000 357.4000000 0.100204D+00 -0.289349D-01 0.797852D-02 0.0000000 0.0000000 0.0000000 139.6000000 0.234372D+00 -0.745121D-01 0.207940D-01 0.0000000 0.0000000 0.0000000 57.6300000 0.382434D+00 -0.149938D+00 0.424446D-01 0.0000000 0.0000000 0.0000000 24.6000000 0.318088D+00 -0.189467D+00 0.563436D-01 0.0000000 0.0000000 0.0000000 10.1200000 0.707788D-01 0.363270D-01 -0.127358D-01 0.0000000 0.0000000 0.0000000 4.2830000 -0.181799D-02 0.528816D+00 -0.196495D+00 0.0000000 0.0000000 0.0000000 1.8050000 0.216180D-02 0.519115D+00 -0.353555D+00 0.0000000 0.0000000 0.0000000 0.2782000 0.432297D-03 -0.925695D-02 0.700912D+00 0.0000000 0.0000000 0.0000000 0.6158000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1055000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0409000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 504.9000000 0.233728D-02 -0.555236D-03 0.0000000 0.0000000 0.0000000 119.4000000 0.185410D-01 -0.445913D-02 0.0000000 0.0000000 0.0000000 37.9600000 0.849693D-01 -0.206350D-01 0.0000000 0.0000000 0.0000000 13.9500000 0.244615D+00 -0.617694D-01 0.0000000 0.0000000 0.0000000 5.4570000 0.422766D+00 -0.108924D+00 0.0000000 0.0000000 0.0000000 2.1770000 0.368439D+00 -0.105599D+00 0.0000000 0.0000000 0.0000000 0.2877000 -0.379005D-02 0.576981D+00 0.0000000 0.0000000 0.0000000 0.8010000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0971400 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0307000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.2160000 1.0000000 0.0000000 0.0000000 0.6520000 0.0000000 1.0000000 0.0000000 0.0775000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4520000 1.0000000 0.0000000 0.1650000 0.0000000 1.0000000 $ SULFUR (16s,10p,3d,2f) -> [6s,5p,3d,2f] $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SULFUR (1s,1p,1d,1f) a 16 $ S-TYPE FUNCTIONS 16 6 0 374100.0000000 0.542140D-04 -0.149837D-04 0.435066D-05 0.0000000 0.0000000 0.0000000 56050.0000000 0.420855D-03 -0.116198D-03 0.337140D-04 0.0000000 0.0000000 0.0000000 12760.0000000 0.220698D-02 -0.611583D-03 0.177674D-03 0.0000000 0.0000000 0.0000000 3615.0000000 0.919258D-02 -0.255370D-02 0.741116D-03 0.0000000 0.0000000 0.0000000 1183.0000000 0.321123D-01 -0.908708D-02 0.264591D-02 0.0000000 0.0000000 0.0000000 428.8000000 0.946683D-01 -0.277045D-01 0.807487D-02 0.0000000 0.0000000 0.0000000 167.8000000 0.223630D+00 -0.720020D-01 0.212276D-01 0.0000000 0.0000000 0.0000000 69.4700000 0.374393D+00 -0.146439D+00 0.438323D-01 0.0000000 0.0000000 0.0000000 29.8400000 0.329108D+00 -0.195150D+00 0.612716D-01 0.0000000 0.0000000 0.0000000 12.7200000 0.847038D-01 0.819193D-02 -0.361510D-02 0.0000000 0.0000000 0.0000000 5.2440000 0.440851D-03 0.516601D+00 -0.204510D+00 0.0000000 0.0000000 0.0000000 2.2190000 0.164827D-02 0.542178D+00 -0.381871D+00 0.0000000 0.0000000 0.0000000 0.3490000 0.301306D-03 -0.918072D-02 0.714147D+00 0.0000000 0.0000000 0.0000000 0.7767000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1322000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0497000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 574.4000000 0.242264D-02 -0.620102D-03 0.0000000 0.0000000 0.0000000 135.8000000 0.192796D-01 -0.493882D-02 0.0000000 0.0000000 0.0000000 43.1900000 0.885401D-01 -0.232647D-01 0.0000000 0.0000000 0.0000000 15.8700000 0.254654D+00 -0.685195D-01 0.0000000 0.0000000 0.0000000 6.2080000 0.433984D+00 -0.123896D+00 0.0000000 0.0000000 0.0000000 2.4830000 0.354953D+00 -0.969499D-01 0.0000000 0.0000000 0.0000000 0.3229000 -0.502977D-02 0.569394D+00 0.0000000 0.0000000 0.0000000 0.8688000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1098000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0351000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.2690000 1.0000000 0.0000000 0.0000000 0.8190000 0.0000000 1.0000000 0.0000000 0.1010000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.5570000 1.0000000 0.0000000 0.2180000 0.0000000 1.0000000 $ CHLORINE (16s,10p,3d,2f) -> [6s,5p,3d,2f] $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ CHLORINE (1s,1p,1d,1f) a 17 $ S-TYPE FUNCTIONS 16 6 0 456100.0000000 0.492970D-04 -0.138304D-04 0.418546D-05 0.0000000 0.0000000 0.0000000 68330.0000000 0.383029D-03 -0.107279D-03 0.324395D-04 0.0000000 0.0000000 0.0000000 15550.0000000 0.200854D-02 -0.565083D-03 0.171105D-03 0.0000000 0.0000000 0.0000000 4405.0000000 0.838558D-02 -0.236135D-02 0.714176D-03 0.0000000 0.0000000 0.0000000 1439.0000000 0.294703D-01 -0.845886D-02 0.256705D-02 0.0000000 0.0000000 0.0000000 520.4000000 0.878325D-01 -0.259638D-01 0.788552D-02 0.0000000 0.0000000 0.0000000 203.1000000 0.211473D+00 -0.686362D-01 0.210867D-01 0.0000000 0.0000000 0.0000000 83.9600000 0.365364D+00 -0.141874D+00 0.442264D-01 0.0000000 0.0000000 0.0000000 36.2000000 0.340884D+00 -0.199319D+00 0.651670D-01 0.0000000 0.0000000 0.0000000 15.8300000 0.102133D+00 -0.195662D-01 0.603012D-02 0.0000000 0.0000000 0.0000000 6.3340000 0.311675D-02 0.499741D+00 -0.206495D+00 0.0000000 0.0000000 0.0000000 2.6940000 0.105751D-02 0.563736D+00 -0.405871D+00 0.0000000 0.0000000 0.0000000 0.4313000 0.156136D-03 -0.835091D-02 0.725661D+00 0.0000000 0.0000000 0.0000000 0.9768000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1625000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0591000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 663.3000000 0.240448D-02 -0.652145D-03 0.0000000 0.0000000 0.0000000 156.8000000 0.192148D-01 -0.519445D-02 0.0000000 0.0000000 0.0000000 49.9800000 0.885097D-01 -0.246938D-01 0.0000000 0.0000000 0.0000000 18.4200000 0.256020D+00 -0.728167D-01 0.0000000 0.0000000 0.0000000 7.2400000 0.436927D+00 -0.134030D+00 0.0000000 0.0000000 0.0000000 2.9220000 0.350334D+00 -0.947742D-01 0.0000000 0.0000000 0.0000000 0.3818000 -0.458423D-02 0.564667D+00 0.0000000 0.0000000 0.0000000 1.0220000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1301000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0419000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 1.0460000 1.0000000 0.0000000 0.0000000 0.3440000 0.0000000 1.0000000 0.0000000 0.1350000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.7060000 1.0000000 0.0000000 0.3120000 0.0000000 1.0000000 $ ARGON (16s,10p,3d,2f) -> [6s,5p,3d,2f] $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ARGON (1s,1p,1d,1f) a 18 $ S-TYPE FUNCTIONS 16 6 0 545000.0000000 0.455828D-04 -0.129551D-04 0.404990D-05 0.0000000 0.0000000 0.0000000 81640.0000000 0.354108D-03 -0.100428D-03 0.313691D-04 0.0000000 0.0000000 0.0000000 18580.0000000 0.185797D-02 -0.529583D-03 0.165646D-03 0.0000000 0.0000000 0.0000000 5261.0000000 0.776851D-02 -0.221396D-02 0.691662D-03 0.0000000 0.0000000 0.0000000 1717.0000000 0.274232D-01 -0.796845D-02 0.249790D-02 0.0000000 0.0000000 0.0000000 619.9000000 0.823836D-01 -0.245803D-01 0.771074D-02 0.0000000 0.0000000 0.0000000 241.6000000 0.201230D+00 -0.657798D-01 0.208714D-01 0.0000000 0.0000000 0.0000000 99.7900000 0.356781D+00 -0.137942D+00 0.443965D-01 0.0000000 0.0000000 0.0000000 43.1500000 0.349563D+00 -0.201630D+00 0.680224D-01 0.0000000 0.0000000 0.0000000 19.1400000 0.118266D+00 -0.412834D-01 0.141350D-01 0.0000000 0.0000000 0.0000000 7.4880000 0.560190D-02 0.484680D+00 -0.207489D+00 0.0000000 0.0000000 0.0000000 3.2050000 0.483473D-03 0.579224D+00 -0.425045D+00 0.0000000 0.0000000 0.0000000 0.5204000 0.292025D-04 -0.727553D-02 0.733627D+00 0.0000000 0.0000000 0.0000000 1.1960000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1954000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0685000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 761.8000000 0.236976D-02 -0.667211D-03 0.0000000 0.0000000 0.0000000 180.2000000 0.190199D-01 -0.532717D-02 0.0000000 0.0000000 0.0000000 57.5000000 0.880807D-01 -0.255494D-01 0.0000000 0.0000000 0.0000000 21.2400000 0.256377D+00 -0.757197D-01 0.0000000 0.0000000 0.0000000 8.3880000 0.438711D+00 -0.141133D+00 0.0000000 0.0000000 0.0000000 3.4160000 0.347569D+00 -0.932768D-01 0.0000000 0.0000000 0.0000000 0.4523000 -0.523882D-02 0.562450D+00 0.0000000 0.0000000 0.0000000 1.2060000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1545000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0487000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 0.4100000 1.0000000 0.0000000 0.0000000 1.2540000 0.0000000 1.0000000 0.0000000 0.1690000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.8900000 1.0000000 0.0000000 0.4060000 0.0000000 1.0000000 $ SCANDIUM (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ SCANDIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ SCANDIUM (1s,1p,1d,1f,1g) a 21 $ S-TYPE FUNCTIONS 21 8 0 2715278.0000000 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 -5.962768E-07 0.0000000 0.0000000 406598.4000000 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 -4.822853E-06 0.0000000 0.0000000 92530.0400000 0.0003330384 -0.0001930883 3.738126E-05 -9.008469E-06 -1.522586E-05 -2.395005E-05 0.0000000 0.0000000 26207.9200000 0.001404055 -0.000814687 0.0001578828 -3.799997E-05 -6.684686E-05 -0.0001090335 0.0000000 0.0000000 8549.4290000 0.005081725 -0.002955526 0.0005737686 -0.0001383227 -0.0002313129 -0.0003601944 0.0000000 0.0000000 3085.9750000 0.01626926 -0.009520035 0.001859244 -0.0004473692 -0.0007959729 -0.001311233 0.0000000 0.0000000 1203.1720000 0.04624577 -0.02746858 0.005433182 -0.001310691 -0.002161961 -0.003322435 0.0000000 0.0000000 498.4869000 0.1137223 -0.06991528 0.01425387 -0.00342986 -0.006206459 -0.0103752 0.0000000 0.0000000 216.7360000 0.2257636 -0.1499251 0.03246144 -0.007847579 -0.01261905 -0.01892174 0.0000000 0.0000000 97.8747600 0.3106700 -0.2459153 0.06003454 -0.01447189 -0.02739459 -0.04755287 0.0000000 0.0000000 45.2043300 0.2191906 -0.2401293 0.06916105 -0.01690669 -0.02336516 -0.02931692 0.0000000 0.0000000 20.2118700 0.07215879 0.03567987 -0.02113084 0.005396115 -0.005734627 -0.03090088 0.0000000 0.0000000 9.5747510 0.1187030 0.4915023 -0.2666832 0.06671062 0.1536025 0.3074597 0.0000000 0.0000000 4.5403460 0.1220532 0.4911381 -0.4367591 0.1178356 0.1447100 0.1803100 0.0000000 0.0000000 1.9956870 0.02136795 0.09120633 0.06498243 -0.02738134 0.09359699 0.2358178 0.0000000 0.0000000 0.9422150 -0.0005357246 -0.005356723 0.7009599 -0.2260149 -0.8687730 -2.3885440 0.0000000 0.0000000 0.4178450 0.0002435774 0.0008812836 0.4515562 -0.3073539 0.02114597 2.3294070 0.0000000 0.0000000 0.0957610 -8.796617E-05 -0.0007605536 0.0301191 0.2544054 2.2754980 0.9918252 0.0000000 0.0000000 0.0513510 7.878246E-05 0.0006340116 -0.0132948 0.5981590 -1.1907700 -3.5072400 0.0000000 0.0000000 0.0238780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.110000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 10592.1900000 0.0000450 -0.0000150 -0.0000040 0.0000040 0.0000090 0.0000000 0.0000000 2507.5330000 0.0004010 -0.0001310 -0.0000320 0.0000390 0.0000740 0.0000000 0.0000000 814.4571000 0.0023020 -0.0007570 -0.0001850 0.0002210 0.0004790 0.0000000 0.0000000 311.5195000 0.0100370 -0.0033180 -0.0008080 0.0009840 0.0018690 0.0000000 0.0000000 131.9617000 0.0349540 -0.0117060 -0.0028700 0.0034230 0.0074240 0.0000000 0.0000000 59.9871800 0.0979090 -0.0336040 -0.0082070 0.0099930 0.0187630 0.0000000 0.0000000 28.6625000 0.2106800 -0.0748790 -0.0184730 0.0219160 0.0487170 0.0000000 0.0000000 14.1085100 0.3300930 -0.1225480 -0.0301010 0.0370080 0.0654400 0.0000000 0.0000000 7.1037060 0.3310270 -0.1302760 -0.0329430 0.0377940 0.1079480 0.0000000 0.0000000 3.6092000 0.1579600 0.0145960 0.0079580 -0.0043790 -0.0587130 0.0000000 0.0000000 1.7760700 0.0220990 0.3091840 0.0879930 -0.1101640 -0.1703060 0.0000000 0.0000000 0.8547600 -0.0016050 0.4629980 0.1523770 -0.1610170 -0.7549770 0.0000000 0.0000000 0.4022390 -0.0013260 0.3049570 0.0971700 -0.1824820 0.6201170 0.0000000 0.0000000 0.1546650 -0.0002800 0.0508780 -0.2569380 0.3886110 1.1675480 0.0000000 0.0000000 0.0649450 0.0000340 -0.0044930 -0.5878150 0.6911000 -1.0095310 0.0000000 0.0000000 0.0263590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.066000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 50.5138000 0.0042660 -0.0043890 0.0058590 0.0000000 0.0000000 14.7405000 0.0277080 -0.0283630 0.0373230 0.0000000 0.0000000 5.1950000 0.1000010 -0.1051370 0.1419240 0.0000000 0.0000000 2.0284600 0.2315810 -0.2348540 0.3068960 0.0000000 0.0000000 0.8040860 0.3460330 -0.3246090 0.3081890 0.0000000 0.0000000 0.3076890 0.3733740 -0.0642890 -0.7607170 0.0000000 0.0000000 0.1113920 0.2642880 0.6017490 -0.2047750 0.0000000 0.0000000 0.0373520 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.244000E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.7267000 1.0000000 0.0000000 0.0000000 0.1665000 0.0000000 1.0000000 0.0000000 4.063000E-02 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4187000 1.0000000 0.0000000 9.473000E-02 0.0000000 1.0000000 $ TITANIUM (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ TITANIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ TITANIUM (1s,1p,1d,1f,1g) a 22 $ S-TYPE FUNCTIONS 21 8 0 3014643.0000000 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 -6.302483E-07 0.0000000 0.0000000 451432.9000000 6.267518E-05 -3.600451E-05 7.178974E-06 -1.69486E-06 -3.16108E-06 -5.084585E-06 0.0000000 0.0000000 102733.8000000 0.0003295006 -0.000189342 3.775134E-05 -8.919208E-06 -1.609375E-05 -2.534482E-05 0.0000000 0.0000000 29098.1700000 0.001389203 -0.0007988781 0.0001594532 -3.763633E-05 -7.092947E-05 -0.000114826 0.0000000 0.0000000 9492.3300000 0.005028469 -0.002898698 0.000579515 -0.0001369575 -0.000244271 -0.0003817497 0.0000000 0.0000000 3426.3460000 0.01610419 -0.009339701 0.001878414 -0.0004432894 -0.0008457892 -0.001379645 0.0000000 0.0000000 1335.8960000 0.04581232 -0.02697464 0.005492747 -0.001298868 -0.002282208 -0.003531666 0.0000000 0.0000000 553.5026000 0.1128613 -0.06878913 0.01443297 -0.003406752 -0.006619873 -0.01092225 0.0000000 0.0000000 240.6925000 0.2248193 -0.1481037 0.03296408 -0.007810829 -0.01335024 -0.02029554 0.0000000 0.0000000 108.7293000 0.3114571 -0.2445253 0.06125493 -0.01449245 -0.0295583 -0.05024404 0.0000000 0.0000000 50.2645700 0.2224995 -0.2419916 0.07134113 -0.01708136 -0.02477039 -0.03316309 0.0000000 0.0000000 22.5800400 0.07293128 0.0318379 -0.0197315 0.004897666 -0.008414624 -0.03098063 0.0000000 0.0000000 10.7143200 0.1160683 0.4932686 -0.2741869 0.06753108 0.1693855 0.3244673 0.0000000 0.0000000 5.0935460 0.1194774 0.4939655 -0.4440977 0.1173318 0.1500787 0.2155689 0.0000000 0.0000000 2.2441830 0.02097868 0.09196313 0.07776084 -0.02985025 0.09787777 0.1499616 0.0000000 0.0000000 1.0595700 -0.0005091715 -0.005316992 0.7068444 -0.2277634 -0.9653608 -2.4207410 0.0000000 0.0000000 0.4688490 0.0002217859 0.0008085624 0.4413892 -0.2928115 0.1489721 2.5308740 0.0000000 0.0000000 0.1061430 -7.636896E-05 -0.0006918459 0.02799769 0.2665300 2.1911790 0.3423600 0.0000000 0.0000000 0.0552620 7.719539E-05 0.0006086512 -0.0121079 0.5912406 -1.2433250 -2.7337220 0.0000000 0.0000000 0.0254650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0117300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 11912.0300000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000090 0.0000000 0.0000000 2819.9470000 0.0003910 -0.0001310 0.0000310 0.0000390 0.0000730 0.0000000 0.0000000 915.9479000 0.0022480 -0.0007550 0.0001820 0.0002230 0.0004680 0.0000000 0.0000000 350.3842000 0.0098230 -0.0033190 0.0007950 0.0009920 0.0018560 0.0000000 0.0000000 148.4825000 0.0343380 -0.0117500 0.0028330 0.0034760 0.0072930 0.0000000 0.0000000 67.5394400 0.0966660 -0.0339220 0.0081540 0.0101720 0.0188560 0.0000000 0.0000000 32.3033200 0.2094170 -0.0761640 0.0184720 0.0225760 0.0484050 0.0000000 0.0000000 15.9278600 0.3301890 -0.1257020 0.0304000 0.0382380 0.0673780 0.0000000 0.0000000 8.0380350 0.3319360 -0.1330980 0.0330470 0.0393370 0.1045410 0.0000000 0.0000000 4.0939160 0.1584880 0.0174060 -0.0082510 -0.0061060 -0.0537600 0.0000000 0.0000000 2.0223900 0.0223100 0.3151650 -0.0885540 -0.1129620 -0.1917490 0.0000000 0.0000000 0.9761020 -0.0015660 0.4618140 -0.1496120 -0.1681140 -0.6947200 0.0000000 0.0000000 0.4595950 -0.0013240 0.2998560 -0.0942270 -0.1659320 0.5601620 0.0000000 0.0000000 0.1771520 -0.0002710 0.0500000 0.2508460 0.3914030 1.1813360 0.0000000 0.0000000 0.0735170 0.0000320 -0.0042300 0.5866430 0.6818400 -0.9932720 0.0000000 0.0000000 0.0294010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0117600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 64.0130000 0.0038870 -0.0039700 0.0064180 0.0000000 0.0000000 18.8179000 0.0263990 -0.0268730 0.0438090 0.0000000 0.0000000 6.7287000 0.0975110 -0.1022750 0.1723250 0.0000000 0.0000000 2.6641300 0.2328480 -0.2377280 0.3753320 0.0000000 0.0000000 1.0786800 0.3531520 -0.3121140 0.2249470 0.0000000 0.0000000 0.4232090 0.3721860 -0.0423780 -0.7919070 0.0000000 0.0000000 0.1559990 0.2476720 0.5886580 -0.1044280 0.0000000 0.0000000 0.0518840 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0172600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 1.2483000 1.0000000 0.0000000 0.0000000 0.2836000 0.0000000 1.0000000 0.0000000 0.0826600 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.7251000 1.0000000 0.0000000 0.2114800 0.0000000 1.0000000 $ VANADIUM (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ VANADIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ VANADIUM (1s,1p,1d,1f,1g) a 23 $ S-TYPE FUNCTIONS 21 8 0 3321857.0000000 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 -6.539963E-07 0.0000000 0.0000000 497435.6000000 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 -5.267399E-06 0.0000000 0.0000000 113202.7000000 0.0003286553 -0.0001841339 3.811967E-05 -8.831213E-06 -1.65639E-05 -2.632092E-05 0.0000000 0.0000000 32063.3300000 0.001385697 -0.0007769216 0.0001610238 -3.727769E-05 -7.316689E-05 -0.0001188719 0.0000000 0.0000000 10459.6200000 0.005016217 -0.002819505 0.000585221 -0.0001356099 -0.0002512784 -0.0003968552 0.0000000 0.0000000 3775.5060000 0.01606931 -0.009087486 0.001897502 -0.0004392351 -0.0008732657 -0.00142746 0.0000000 0.0000000 1472.0400000 0.04574242 -0.02627134 0.005550909 -0.001286948 -0.002347654 -0.003679181 0.0000000 0.0000000 609.9331000 0.1128544 -0.06712726 0.01460584 -0.003382149 -0.00685315 -0.01130774 0.0000000 0.0000000 265.2634000 0.2254344 -0.1451130 0.03342974 -0.007765646 -0.0137642 -0.02128221 0.0000000 0.0000000 119.8607000 0.3140461 -0.2412483 0.06235722 -0.01447985 -0.03084679 -0.05218271 0.0000000 0.0000000 55.4489100 0.2267819 -0.2416314 0.07312435 -0.01715502 -0.02562208 -0.03599014 0.0000000 0.0000000 24.9837200 0.07334069 0.03067362 -0.01911472 0.004610101 -0.01005123 -0.03088759 0.0000000 0.0000000 11.8805600 0.1102474 0.4970415 -0.2817249 0.06827831 0.1795330 0.3380657 0.0000000 0.0000000 5.6603110 0.1131358 0.4958875 -0.4488151 0.1161368 0.1522400 0.2389559 0.0000000 0.0000000 2.4957030 0.01971295 0.09181868 0.09202696 -0.03277049 0.09483887 0.07609068 0.0000000 0.0000000 1.1778660 -0.0004719088 -0.005392514 0.7110117 -0.2280000 -1.0148760 -2.4081130 0.0000000 0.0000000 0.5200440 0.0001861606 0.000710238 0.4309274 -0.2793991 0.2308810 2.6335920 0.0000000 0.0000000 0.1159650 -6.208598E-05 -0.0006363128 0.02604589 0.2771165 2.1133210 -0.0535851 0.0000000 0.0000000 0.0589380 7.295314E-05 0.0005979932 -0.01101049 0.5852999 -1.2530480 -2.2301350 0.0000000 0.0000000 0.0269460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0123200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 13273.2000000 0.0000430 -0.0000150 0.0000040 0.0000040 0.0000090 0.0000000 0.0000000 3142.1260000 0.0003840 -0.0001310 0.0000320 0.0000390 0.0000750 0.0000000 0.0000000 1020.5880000 0.0022100 -0.0007550 0.0001830 0.0002230 0.0004790 0.0000000 0.0000000 390.4407000 0.0096780 -0.0033250 0.0008020 0.0009960 0.0019060 0.0000000 0.0000000 165.5043000 0.0339360 -0.0118110 0.0028620 0.0034980 0.0075120 0.0000000 0.0000000 75.3200600 0.0959170 -0.0342560 0.0082870 0.0102960 0.0195300 0.0000000 0.0000000 36.0550300 0.2088530 -0.0773630 0.0188700 0.0229620 0.0504020 0.0000000 0.0000000 17.8043600 0.3306600 -0.1284560 0.0313070 0.0392080 0.0706850 0.0000000 0.0000000 9.0029290 0.3323120 -0.1350780 0.0336600 0.0399430 0.1087750 0.0000000 0.0000000 4.5945440 0.1581880 0.0208380 -0.0094790 -0.0071210 -0.0585360 0.0000000 0.0000000 2.2767600 0.0222520 0.3204990 -0.0923130 -0.1162250 -0.2154480 0.0000000 0.0000000 1.1011780 -0.0015650 0.4602600 -0.1489890 -0.1694960 -0.6773420 0.0000000 0.0000000 0.5186380 -0.0013530 0.2953460 -0.0836440 -0.1553740 0.5859790 0.0000000 0.0000000 0.2005650 -0.0002650 0.0490460 0.2493390 0.3950220 1.1291080 0.0000000 0.0000000 0.0812910 0.0000290 -0.0038240 0.5805150 0.6789080 -0.9740510 0.0000000 0.0000000 0.0317950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0124400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 77.6115000 0.0035950 -0.0038180 0.0060010 0.0000000 0.0000000 22.9159000 0.0252100 -0.0267170 0.0422060 0.0000000 0.0000000 8.2795400 0.0947860 -0.1036900 0.1707510 0.0000000 0.0000000 3.3099300 0.2303630 -0.2476890 0.3855180 0.0000000 0.0000000 1.3586300 0.3528940 -0.3115230 0.2062040 0.0000000 0.0000000 0.5413500 0.3704140 -0.0228270 -0.7786690 0.0000000 0.0000000 0.2023560 0.2457180 0.5697260 -0.1147210 0.0000000 0.0000000 0.0675680 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0225600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 1.7749000 1.0000000 0.0000000 0.0000000 0.4125000 0.0000000 1.0000000 0.0000000 0.1311200 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.1368000 1.0000000 0.0000000 0.3846500 0.0000000 1.0000000 $ CHROMIUM (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ CHROMIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ CHROMIUM (1s,1p,1d,1f,1g) a 24 $ S-TYPE FUNCTIONS 21 8 0 6177194.0000000 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 -3.669010E-07 0.0000000 0.0000000 924929.5000000 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.61294E-06 -2.768353E-06 0.0000000 0.0000000 210486.5000000 0.0001688416 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 -1.521014E-05 0.0000000 0.0000000 59620.0500000 0.000712852 -0.0003975074 8.389164E-05 -1.891612E-05 3.500645E-05 -6.066288E-05 0.0000000 0.0000000 19450.7600000 0.002589325 -0.001447025 0.0003065706 -6.974344E-05 0.0001435315 -0.0002374959 0.0000000 0.0000000 7022.0560000 0.00837735 -0.004694622 0.0009944107 -0.0002237867 0.0004035896 -0.0007077071 0.0000000 0.0000000 2738.7630000 0.02441725 -0.01382387 0.002961959 -0.0006754503 0.001425177 -0.002334389 0.0000000 0.0000000 1135.8140000 0.06365135 -0.03674643 0.007969473 -0.001789346 0.003114009 -0.005555062 0.0000000 0.0000000 495.0923000 0.1427618 -0.08647185 0.01955017 -0.004477858 0.009814449 -0.01585142 0.0000000 0.0000000 224.7487000 0.2541275 -0.1696735 0.04085035 -0.009140144 0.01474698 -0.02737888 0.0000000 0.0000000 105.3836000 0.3009512 -0.2507089 0.06929003 -0.01610562 0.03911512 -0.06106975 0.0000000 0.0000000 50.1935900 0.1766513 -0.1961156 0.06146984 -0.0133487 0.009170888 -0.02887227 0.0000000 0.0000000 22.2495700 0.06936709 0.1457244 -0.06981302 0.01426027 0.01559878 0.006813714 0.0000000 0.0000000 10.9826500 0.1179579 0.5466706 -0.3517597 0.0893169 -0.2816844 0.4327670 0.0000000 0.0000000 5.3836650 0.08916187 0.3979434 -0.3828629 0.08885279 -0.006895261 0.1968410 0.0000000 0.0000000 2.3436850 0.0110363 0.05277007 0.2676401 -0.06368776 -0.1769781 -0.3764657 0.0000000 0.0000000 1.1052020 -0.0003546048 -0.004374537 0.7175950 -0.2783262 1.4430610 -2.0524730 0.0000000 0.0000000 0.4878480 0.0001057311 0.0003204035 0.3020814 -0.1830071 -1.0293180 2.9757410 0.0000000 0.0000000 0.0895990 1.11464E-05 -5.142077E-05 0.007749514 0.6790937 -1.3076670 -2.2117050 0.0000000 0.0000000 0.0334230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0124700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 14454.2000000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000100 0.0000000 0.0000000 3421.6760000 0.0003890 -0.0001350 0.0000320 0.0000400 0.0000790 0.0000000 0.0000000 1111.3870000 0.0022410 -0.0007770 0.0001850 0.0002290 0.0005120 0.0000000 0.0000000 425.1918000 0.0098210 -0.0034270 0.0008100 0.0010190 0.0020230 0.0000000 0.0000000 180.2623000 0.0344710 -0.0121890 0.0029060 0.0036020 0.0080550 0.0000000 0.0000000 82.0611700 0.0974600 -0.0353880 0.0083910 0.0105500 0.0207720 0.0000000 0.0000000 39.2972600 0.2119850 -0.0799150 0.0191930 0.0237020 0.0542240 0.0000000 0.0000000 19.4195900 0.3339900 -0.1323350 0.0315640 0.0399880 0.0746850 0.0000000 0.0000000 9.8288990 0.3301370 -0.1354010 0.0334170 0.0404370 0.1159890 0.0000000 0.0000000 5.0168100 0.1522270 0.0320080 -0.0129070 -0.0120740 -0.0765840 0.0000000 0.0000000 2.4870910 0.0204250 0.3338490 -0.0936590 -0.1189390 -0.2439310 0.0000000 0.0000000 1.1987800 -0.0013600 0.4617730 -0.1499770 -0.1781000 -0.6801810 0.0000000 0.0000000 0.5586950 -0.0011950 0.2812900 -0.0672340 -0.1238650 0.7336640 0.0000000 0.0000000 0.2089240 -0.0001970 0.0418430 0.2707590 0.4297220 0.9991200 0.0000000 0.0000000 0.0846080 0.0000230 -0.0040020 0.5758070 0.6507860 -1.0170810 0.0000000 0.0000000 0.0332580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0130700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 88.5768000 0.0036210 -0.0041220 0.0059540 0.0000000 0.0000000 26.2045000 0.0257660 -0.0293070 0.0425320 0.0000000 0.0000000 9.5174700 0.0975560 -0.1150620 0.1745110 0.0000000 0.0000000 3.8224800 0.2363120 -0.2730680 0.3939000 0.0000000 0.0000000 1.5751200 0.3582860 -0.3144230 0.1492790 0.0000000 0.0000000 0.6289280 0.3685430 0.0420970 -0.8102450 0.0000000 0.0000000 0.2344240 0.2354940 0.5914030 0.0109110 0.0000000 0.0000000 0.0768150 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0251700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.2510000 1.0000000 0.0000000 0.0000000 0.5315000 0.0000000 1.0000000 0.0000000 0.1763600 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.4459000 1.0000000 0.0000000 0.5132900 0.0000000 1.0000000 $ MANGANESE (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ MANGANESE (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ MANGANESE (1s,1p,1d,1f,1g) a 25 $ S-TYPE FUNCTIONS 21 8 0 3960805.0000000 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 -6.805493E-07 0.0000000 0.0000000 593115.5000000 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 -5.460516E-06 0.0000000 0.0000000 134976.8000000 0.0003369253 -0.0001609626 3.869935E-05 -8.570592E-06 -1.667433E-05 -2.743893E-05 0.0000000 0.0000000 38230.6700000 0.001420648 -0.0006792348 0.000163511 -3.619272E-05 -7.369999E-05 -0.0001230291 0.0000000 0.0000000 12471.5400000 0.005143683 -0.002466182 0.0005941775 -0.0001316146 -0.0002529495 -0.0004146269 0.0000000 0.0000000 4501.7430000 0.01648569 -0.007957629 0.001927737 -0.000426681 -0.0008801425 -0.001475151 0.0000000 0.0000000 1755.2120000 0.0469856 -0.02307248 0.005641731 -0.00125027 -0.002365482 -0.00385914 0.0000000 0.0000000 727.3039000 0.1162437 -0.05932956 0.01487848 -0.003294665 -0.006926354 -0.01168405 0.0000000 0.0000000 316.3678000 0.2335277 -0.1299451 0.03414783 -0.00758186 -0.01393851 -0.02257185 0.0000000 0.0000000 143.0098000 0.3292837 -0.2212352 0.06405794 -0.01422864 -0.0314384 -0.05399759 0.0000000 0.0000000 66.2180500 0.2440304 -0.2292550 0.07557659 -0.01693796 -0.02625749 -0.04032351 0.0000000 0.0000000 29.9189600 0.07219806 0.03580733 -0.0194607 0.004454298 -0.01048313 -0.02742526 0.0000000 0.0000000 14.3031800 0.07687806 0.5107602 -0.2957874 0.06867042 0.1856472 0.3485593 0.0000000 0.0000000 6.8394510 0.07852235 0.5008307 -0.4521170 0.1113335 0.1524839 0.2757818 0.0000000 0.0000000 3.0123740 0.01294109 0.0901183 0.1224531 -0.0390082 0.07411368 -0.05499812 0.0000000 0.0000000 1.4188080 -0.0003784873 -0.006909909 0.7169756 -0.2215755 -1.0180970 -2.2925450 0.0000000 0.0000000 0.6236240 -2.503203E-05 -0.0001912925 0.4092712 -0.2544359 0.2980372 2.6356440 0.0000000 0.0000000 0.1340980 -2.421517E-05 -0.0006032312 0.02221969 0.2865866 1.9719890 -0.3379113 0.0000000 0.0000000 0.0655480 3.462071E-05 0.0005621608 -0.009011202 0.5755741 -1.1792530 -1.7896070 0.0000000 0.0000000 0.0295840 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0133500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 16205.8600000 0.0000420 -0.0000150 0.0000030 0.0000040 0.0000100 0.0000000 0.0000000 3836.2740000 0.0003730 -0.0001290 0.0000300 0.0000400 0.0000810 0.0000000 0.0000000 1246.0480000 0.0021490 -0.0007480 0.0001720 0.0002260 0.0005120 0.0000000 0.0000000 476.7535000 0.0094450 -0.0033080 0.0007620 0.0010130 0.0020710 0.0000000 0.0000000 202.1895000 0.0332970 -0.0118110 0.0027260 0.0035750 0.0081110 0.0000000 0.0000000 92.0948700 0.0947590 -0.0345330 0.0079760 0.0106120 0.0215570 0.0000000 0.0000000 44.1472000 0.2081440 -0.0787850 0.0182870 0.0239020 0.0553160 0.0000000 0.0000000 21.8546800 0.3318050 -0.1321830 0.0307760 0.0412790 0.0802630 0.0000000 0.0000000 11.0859600 0.3331750 -0.1371950 0.0323730 0.0414750 0.1177300 0.0000000 0.0000000 5.6741080 0.1576010 0.0270750 -0.0099780 -0.0094580 -0.0650690 0.0000000 0.0000000 2.8231700 0.0214450 0.3288910 -0.0905290 -0.1236950 -0.2829140 0.0000000 0.0000000 1.3686210 -0.0025580 0.4572800 -0.1380040 -0.1743920 -0.6491660 0.0000000 0.0000000 0.6444310 -0.0020270 0.2889080 -0.0779650 -0.1291700 0.6925670 0.0000000 0.0000000 0.2483820 -0.0003600 0.0474330 0.2295600 0.4003480 0.9789900 0.0000000 0.0000000 0.0972550 0.0000340 -0.0035220 0.5761220 0.6696460 -0.9213570 0.0000000 0.0000000 0.0366330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0138000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 100.6630000 0.0035790 -0.0034540 0.0056850 0.0000000 0.0000000 29.8336000 0.0258270 -0.0249250 0.0411710 0.0000000 0.0000000 10.8894000 0.0985590 -0.0976350 0.1693220 0.0000000 0.0000000 4.3935800 0.2383270 -0.2366920 0.3859120 0.0000000 0.0000000 1.8178200 0.3587070 -0.2923500 0.1869090 0.0000000 0.0000000 0.7278270 0.3650920 -0.0049730 -0.6781130 0.0000000 0.0000000 0.2712950 0.2337380 0.5065880 -0.2582600 0.0000000 0.0000000 0.0883090 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0287500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.7382000 1.0000000 0.0000000 0.0000000 0.6543000 0.0000000 1.0000000 0.0000000 0.2226000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.7335000 1.0000000 0.0000000 0.6321300 0.0000000 1.0000000 $ IRON (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ IRON (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ IRON (1s,1p,1d,1f,1g) a 26 $ S-TYPE FUNCTIONS 21 8 0 4316265.0000000 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 -6.966042E-07 0.0000000 0.0000000 646342.4000000 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 -5.568036E-06 0.0000000 0.0000000 147089.7000000 0.0003290239 -0.0001699525 3.898393E-05 -8.438437E-06 -1.623079E-05 -2.813684E-05 0.0000000 0.0000000 41661.5200000 0.001387355 -0.0007171369 0.0001647152 -3.563151E-05 -7.15792E-05 -0.0001252418 0.0000000 0.0000000 13590.7700000 0.005023256 -0.002603625 0.000598598 -0.0001295998 -0.0002463958 -0.0004260787 0.0000000 0.0000000 4905.7500000 0.0161014 -0.008399109 0.00194239 -0.0004201534 -0.0008544907 -0.00149906 0.0000000 0.0000000 1912.7460000 0.04590034 -0.02434109 0.005687237 -0.001231954 -0.002307593 -0.003979103 0.0000000 0.0000000 792.6043000 0.1136154 -0.06251948 0.01501329 -0.003248922 -0.006728292 -0.01185686 0.0000000 0.0000000 344.8065000 0.2283869 -0.1365929 0.03452455 -0.007493717 -0.01366165 -0.02346734 0.0000000 0.0000000 155.8999000 0.3221159 -0.2312707 0.0649582 -0.01410102 -0.0306224 -0.05467736 0.0000000 0.0000000 72.2309100 0.2383661 -0.2383734 0.07716194 -0.0169160 -0.02631137 -0.0439382 0.0000000 0.0000000 32.7250600 0.07404667 0.03123837 -0.01873411 0.004218996 -0.009760183 -0.02376103 0.0000000 0.0000000 15.6676200 0.09214197 0.5086818 -0.3009185 0.0683381 0.1801906 0.3435928 0.0000000 0.0000000 7.5034830 0.0933979 0.4987695 -0.4554661 0.1098201 0.1529634 0.3192960 0.0000000 0.0000000 3.3122230 0.01573965 0.09033552 0.1286463 -0.04009005 0.05505413 -0.1343207 0.0000000 0.0000000 1.5584710 -0.0004186682 -0.006005337 0.7183316 -0.2174739 -0.9551364 -2.2210200 0.0000000 0.0000000 0.6839140 5.376318E-05 0.0002312454 0.4051743 -0.2465135 0.2586813 2.5711420 0.0000000 0.0000000 0.1467570 -3.816654E-05 -0.000564368 0.02168227 0.2731435 1.8340490 -0.2292404 0.0000000 0.0000000 0.0705830 4.319603E-05 0.000499226 -0.008343566 0.5748321 -0.9333240 -1.8324520 0.0000000 0.0000000 0.0314490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0140100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 17745.6900000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000110 0.0000000 0.0000000 4200.7210000 0.0003690 -0.0001300 0.0000290 0.0000420 0.0000870 0.0000000 0.0000000 1364.4290000 0.0021290 -0.0007510 0.0001650 0.0002410 0.0005410 0.0000000 0.0000000 522.0806000 0.0093690 -0.0033290 0.0007340 0.0010850 0.0022260 0.0000000 0.0000000 221.4595000 0.0330970 -0.0119120 0.0026260 0.0038310 0.0085930 0.0000000 0.0000000 100.9096000 0.0944310 -0.0349330 0.0077250 0.0114230 0.0233390 0.0000000 0.0000000 48.4011500 0.2080770 -0.0799890 0.0177330 0.0257920 0.0588440 0.0000000 0.0000000 23.9853600 0.3323330 -0.1346360 0.0300550 0.0448180 0.0882890 0.0000000 0.0000000 12.1825000 0.3329870 -0.1385980 0.0310940 0.0445980 0.1231920 0.0000000 0.0000000 6.2422980 0.1568430 0.0302780 -0.0100480 -0.0111770 -0.0631860 0.0000000 0.0000000 3.1109440 0.0215490 0.3332160 -0.0883060 -0.1381340 -0.3549020 0.0000000 0.0000000 1.5099580 -0.0020950 0.4561530 -0.1298240 -0.1882850 -0.6197080 0.0000000 0.0000000 0.7108450 -0.0017390 0.2850510 -0.0769370 -0.1073990 0.8129860 0.0000000 0.0000000 0.2731900 -0.0003000 0.0461440 0.2126610 0.4448630 0.8191180 0.0000000 0.0000000 0.1042330 0.0000290 -0.0032490 0.5730610 0.6402390 -0.9017050 0.0000000 0.0000000 0.0382910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0140700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 113.3440000 0.0035300 -0.0038900 0.0056950 0.0000000 0.0000000 33.6414000 0.0257840 -0.0284420 0.0420010 0.0000000 0.0000000 12.3310000 0.0991190 -0.1124290 0.1735400 0.0000000 0.0000000 4.9947800 0.2390730 -0.2742570 0.4101570 0.0000000 0.0000000 2.0728000 0.3571990 -0.3155460 0.1132520 0.0000000 0.0000000 0.8307530 0.3621880 0.0571090 -0.7696800 0.0000000 0.0000000 0.3091780 0.2364610 0.5636040 -0.0316430 0.0000000 0.0000000 0.1001300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0324300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 3.2758000 1.0000000 0.0000000 0.0000000 0.7920000 0.0000000 1.0000000 0.0000000 0.2749000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.0897000 1.0000000 0.0000000 0.7871600 0.0000000 1.0000000 $ COBALT (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ COBALT (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ COBALT (1s,1p,1d,1f,1g) a 27 $ S-TYPE FUNCTIONS 21 8 0 4675675.0000000 7.979026E-06 -4.20024E-06 9.592692E-07 -2.02884E-07 -3.863053E-07 -7.174687E-07 0.0000000 0.0000000 700161.5000000 6.204071E-05 -3.265831E-05 7.461851E-06 -1.57758E-06 -3.068788E-06 -5.722157E-06 0.0000000 0.0000000 159337.3000000 0.0003261735 -0.0001717644 3.923137E-05 -8.298813E-06 -1.564826E-05 -2.90097E-05 0.0000000 0.0000000 45130.4600000 0.00137536 -0.0007247853 0.0001657706 -3.504154E-05 -6.883588E-05 -0.0001285845 0.0000000 0.0000000 14722.3800000 0.004979997 -0.002631462 0.0006024335 -0.0001274655 -0.0002377367 -0.0004398434 0.0000000 0.0000000 5314.2220000 0.01596434 -0.008489272 0.001955217 -0.0004132695 -0.0008213173 -0.001537586 0.0000000 0.0000000 2072.0180000 0.04552086 -0.02460619 0.005726326 -0.001212261 -0.00222963 -0.004116022 0.0000000 0.0000000 858.6188000 0.1127385 -0.06322059 0.01512984 -0.003199318 -0.006467841 -0.01215514 0.0000000 0.0000000 373.5497000 0.2268262 -0.1381957 0.03483973 -0.007390972 -0.01325463 -0.02440441 0.0000000 0.0000000 168.9229000 0.3203074 -0.2340680 0.06570351 -0.01393649 -0.02946686 -0.05601976 0.0000000 0.0000000 78.2963900 0.2374021 -0.2415002 0.07831503 -0.01678575 -0.02599066 -0.04689449 0.0000000 0.0000000 35.5212300 0.07477686 0.03035312 -0.01877037 0.004149856 -0.008499807 -0.02168828 0.0000000 0.0000000 17.0414400 0.09581872 0.5101341 -0.3062663 0.06797646 0.1727316 0.3477789 0.0000000 0.0000000 8.1730000 0.09649911 0.4974939 -0.4566429 0.1075807 0.1512189 0.3500597 0.0000000 0.0000000 3.6103180 0.01623362 0.08970746 0.1378169 -0.04166022 0.03554509 -0.2048551 0.0000000 0.0000000 1.6970470 -0.0004535497 -0.005941034 0.7193676 -0.2128044 -0.8829353 -2.1632110 0.0000000 0.0000000 0.7435320 5.113519E-05 0.0002175362 0.3992579 -0.2381360 0.2143530 2.5240910 0.0000000 0.0000000 0.1583440 -4.174508E-05 -0.0005480155 0.02079933 0.2650788 1.7118650 -0.1590011 0.0000000 0.0000000 0.0750360 4.027577E-05 0.0004525804 -0.007820663 0.5722774 -0.7140037 -1.8252670 0.0000000 0.0000000 0.0330910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0145900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 19267.7800000 0.0000410 -0.0000150 -0.0000030 0.0000050 0.0000110 0.0000000 0.0000000 4560.9860000 0.0003690 -0.0001310 -0.0000290 0.0000450 0.0000920 0.0000000 0.0000000 1481.4360000 0.0021280 -0.0007580 -0.0001670 0.0002550 0.0005630 0.0000000 0.0000000 566.8671000 0.0093720 -0.0033630 -0.0007420 0.0011440 0.0023540 0.0000000 0.0000000 240.4910000 0.0331550 -0.0120540 -0.0026620 0.0040610 0.0089760 0.0000000 0.0000000 109.6105000 0.0947520 -0.0354240 -0.0078410 0.0120950 0.0248100 0.0000000 0.0000000 52.5949100 0.2090930 -0.0812870 -0.0180510 0.0274760 0.0615800 0.0000000 0.0000000 26.0836100 0.3337220 -0.1369080 -0.0305800 0.0475570 0.0947770 0.0000000 0.0000000 13.2614300 0.3322080 -0.1390190 -0.0313120 0.0473020 0.1266930 0.0000000 0.0000000 6.7997780 0.1546130 0.0354680 0.0113110 -0.0144180 -0.0637540 0.0000000 0.0000000 3.3934140 0.0209020 0.3384980 0.0899900 -0.1500620 -0.4185660 0.0000000 0.0000000 1.6487660 -0.0020240 0.4544330 0.1307330 -0.1990920 -0.5678650 0.0000000 0.0000000 0.7762820 -0.0016970 0.2797930 0.0718080 -0.0797830 0.8754060 0.0000000 0.0000000 0.2980030 -0.0002800 0.0447760 -0.2216580 0.4590350 0.7182630 0.0000000 0.0000000 0.1136180 0.0000260 -0.0031510 -0.5710250 0.6174950 -0.8747220 0.0000000 0.0000000 0.0416240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0152500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 126.2640000 0.0035100 -0.0040670 0.0054700 0.0000000 0.0000000 37.5226000 0.0258840 -0.0300530 0.0408130 0.0000000 0.0000000 13.8021000 0.1000580 -0.1196200 0.1689780 0.0000000 0.0000000 5.6092700 0.2405470 -0.2915130 0.4093590 0.0000000 0.0000000 2.3336900 0.3568430 -0.3180480 0.0863160 0.0000000 0.0000000 0.9364150 0.3595790 0.0916980 -0.7690080 0.0000000 0.0000000 0.3482370 0.2366290 0.5608230 0.0033550 0.0000000 0.0000000 0.1123530 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0362500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 3.8137000 1.0000000 0.0000000 0.0000000 0.9309000 0.0000000 1.0000000 0.0000000 0.3271500 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.4709000 1.0000000 0.0000000 0.9581400 0.0000000 1.0000000 $ NICKEL (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ NICKEL (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ NICKEL (1s,1p,1d,1f,1g) a 28 $ S-TYPE FUNCTIONS 21 8 0 5045991.0000000 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 -7.303633E-07 0.0000000 0.0000000 755614.2000000 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 -5.802013E-06 0.0000000 0.0000000 171956.8000000 0.00033558 -0.0001495928 3.923843E-05 -8.237182E-06 -1.590447E-05 -2.958547E-05 0.0000000 0.0000000 48704.7900000 0.001415075 -0.0006313009 0.0001657868 -3.478105E-05 -6.981394E-05 -0.0001301499 0.0000000 0.0000000 15888.4100000 0.005124444 -0.002293052 0.0006025905 -0.0001265265 -0.0002417848 -0.0004495332 0.0000000 0.0000000 5735.1230000 0.01643256 -0.007405123 0.001955662 -0.0004102589 -0.0008326195 -0.001553314 0.0000000 0.0000000 2236.1370000 0.04689398 -0.02152032 0.005730391 -0.001203834 -0.002270294 -0.004219884 0.0000000 0.0000000 926.6468000 0.1163534 -0.05560974 0.01514756 -0.003179062 -0.006557427 -0.01225419 0.0000000 0.0000000 403.1743000 0.2350511 -0.1230176 0.03493499 -0.007353828 -0.01354288 -0.02519707 0.0000000 0.0000000 182.3476000 0.3350184 -0.2130104 0.06598072 -0.01389022 -0.02989768 -0.05621717 0.0000000 0.0000000 84.5488500 0.2534779 -0.2265837 0.07893083 -0.01677875 -0.02693106 -0.05022229 0.0000000 0.0000000 38.3963400 0.07300901 0.03546796 -0.01906249 0.004163378 -0.007827693 -0.01677412 0.0000000 0.0000000 18.4585900 0.06184244 0.5181697 -0.3095921 0.06814703 0.1741667 0.3388021 0.0000000 0.0000000 8.8635480 0.06302956 0.5025630 -0.4558610 0.1061029 0.1595468 0.3984975 0.0000000 0.0000000 3.9162270 0.01008063 0.08955674 0.1482931 -0.0433998 0.0199555 -0.3032053 0.0000000 0.0000000 1.8388700 -0.0002244528 -0.007031311 0.7134039 -0.2094950 -0.8897000 -2.0796190 0.0000000 0.0000000 0.8043620 -5.932767E-05 -0.0004339167 0.3976063 -0.2310271 0.2486892 2.5005420 0.0000000 0.0000000 0.1697970 -1.158562E-05 -0.0005831711 0.02295523 0.2590532 1.6130120 -0.2169002 0.0000000 0.0000000 0.0793060 8.115109E-06 0.0004228788 -0.009151758 0.5691426 -0.5990277 -1.7091780 0.0000000 0.0000000 0.0346770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0151600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 21027.9200000 0.0000410 -0.0000150 0.0000030 0.0000060 0.0000110 0.0000000 0.0000000 4977.5600000 0.0003630 -0.0001290 0.0000260 0.0000530 0.0000950 0.0000000 0.0000000 1616.7400000 0.0020970 -0.0007490 0.0001520 0.0003050 0.0005800 0.0000000 0.0000000 618.6718000 0.0092500 -0.0033280 0.0006780 0.0013640 0.0024510 0.0000000 0.0000000 262.5183000 0.0327960 -0.0119470 0.0024270 0.0048760 0.0092820 0.0000000 0.0000000 119.6907000 0.0940040 -0.0352420 0.0072010 0.0145030 0.0260090 0.0000000 0.0000000 57.4658500 0.2082800 -0.0812040 0.0165780 0.0332960 0.0640960 0.0000000 0.0000000 28.5282900 0.3336540 -0.1374930 0.0283920 0.0574820 0.1007100 0.0000000 0.0000000 14.5214800 0.3329040 -0.1392260 0.0285990 0.0587020 0.1325390 0.0000000 0.0000000 7.4538500 0.1553720 0.0360160 -0.0101320 -0.0199040 -0.0650890 0.0000000 0.0000000 3.7235530 0.0208590 0.3391280 -0.0829120 -0.1946950 -0.4897560 0.0000000 0.0000000 1.8098130 -0.0024400 0.4504720 -0.1159980 -0.2396130 -0.4984550 0.0000000 0.0000000 0.8513360 -0.0019980 0.2817830 -0.0727950 -0.0022320 0.9663570 0.0000000 0.0000000 0.3248140 -0.0003380 0.0478980 0.1956400 0.5214350 0.5283790 0.0000000 0.0000000 0.1195220 0.0000350 -0.0029870 0.5670990 0.5455400 -0.8676760 0.0000000 0.0000000 0.0423660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0150200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 140.2527000 0.0033760 -0.0034950 0.0050520 0.0000000 0.0000000 41.7261000 0.0251410 -0.0260150 0.0380870 0.0000000 0.0000000 15.3981000 0.0977460 -0.1038760 0.1561130 0.0000000 0.0000000 6.2771000 0.2347090 -0.2520700 0.3861560 0.0000000 0.0000000 2.6185000 0.3469450 -0.2945800 0.1756050 0.0000000 0.0000000 1.0526000 0.3510680 0.0011520 -0.6268070 0.0000000 0.0000000 0.3916000 0.2502550 0.4385890 -0.3427750 0.0000000 0.0000000 0.1262000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0406700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 4.5046000 1.0000000 0.0000000 0.0000000 1.1286000 0.0000000 1.0000000 0.0000000 0.4083000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.9771000 1.0000000 0.0000000 1.2048500 0.0000000 1.0000000 $ COPPER (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ COPPER (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ COPPER (1s,1p,1d,1f,1g) a 29 $ S-TYPE FUNCTIONS 21 8 0 5430321.0000000 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 -7.508267E-07 0.0000000 0.0000000 813166.5000000 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 -5.972018E-06 0.0000000 0.0000000 185054.4000000 0.0003188964 -0.0001801238 3.968892E-05 -8.014808E-06 -1.432517E-05 -3.039682E-05 0.0000000 0.0000000 52414.6600000 0.001344687 -0.0007600455 0.00016772 -3.383992E-05 -6.270946E-05 -0.0001340405 0.0000000 0.0000000 17098.6800000 0.00486905 -0.002759348 0.0006095101 -0.0001231191 -0.000217949 -0.0004615778 0.0000000 0.0000000 6171.9940000 0.01561013 -0.00890097 0.001978846 -0.0003992085 -0.0007474316 -0.001601064 0.0000000 0.0000000 2406.4810000 0.04452077 -0.02579378 0.005798049 -0.0011719 -0.002049271 -0.004330942 0.0000000 0.0000000 997.2584000 0.1103111 -0.06623861 0.01534158 -0.003096141 -0.005885203 -0.01265434 0.0000000 0.0000000 433.9289000 0.2220342 -0.1445927 0.03540484 -0.007171993 -0.01226885 -0.02586864 0.0000000 0.0000000 196.2869000 0.3133739 -0.2440110 0.06702098 -0.01356621 -0.02683147 -0.05835428 0.0000000 0.0000000 91.0428000 0.2315121 -0.2504837 0.08026945 -0.01643989 -0.02479261 -0.05132322 0.0000000 0.0000000 41.3842500 0.0764092 0.02852577 -0.01927231 0.004107628 -0.005984746 -0.01908953 0.0000000 0.0000000 19.9327800 0.1103818 0.5115874 -0.3160129 0.06693964 0.1557124 0.3586116 0.0000000 0.0000000 9.5818910 0.1094372 0.4928061 -0.4573162 0.1028221 0.1436683 0.3885818 0.0000000 0.0000000 4.2345160 0.01836311 0.08788437 0.1550841 -0.04422945 0.008374103 -0.3057106 0.0000000 0.0000000 1.9858140 -0.0006043084 -0.005820281 0.7202872 -0.2031191 -0.7460711 -2.0698960 0.0000000 0.0000000 0.8670830 5.092245E-05 0.0002013508 0.3885122 -0.2230022 0.1244367 2.4317740 0.0000000 0.0000000 0.1813390 -5.54073E-05 -0.0005182553 0.01924326 0.2517975 1.5101100 -0.02121974 0.0000000 0.0000000 0.0836570 3.969482E-05 0.0003731503 -0.007103807 0.5650091 -0.3477122 -1.8202510 0.0000000 0.0000000 0.0362670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0157200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 22760.5700000 0.0000400 -0.0000150 0.0000030 0.0000050 0.0000110 0.0000000 0.0000000 5387.6790000 0.0003610 -0.0001310 0.0000250 0.0000490 0.0000960 0.0000000 0.0000000 1749.9450000 0.0020830 -0.0007550 0.0001470 0.0002780 0.0005900 0.0000000 0.0000000 669.6653000 0.0091970 -0.0033590 0.0006560 0.0012530 0.0024840 0.0000000 0.0000000 284.1948000 0.0326600 -0.0120810 0.0023510 0.0044470 0.0094630 0.0000000 0.0000000 129.6077000 0.0937950 -0.0357030 0.0070040 0.0133700 0.0264530 0.0000000 0.0000000 62.2541500 0.2082740 -0.0825020 0.0161310 0.0304690 0.0656890 0.0000000 0.0000000 30.9296400 0.3339930 -0.1398900 0.0277700 0.0534470 0.1027320 0.0000000 0.0000000 15.7582700 0.3324930 -0.1407290 0.0275670 0.0526390 0.1370410 0.0000000 0.0000000 8.0942110 0.1547280 0.0387660 -0.0101150 -0.0168810 -0.0709610 0.0000000 0.0000000 4.0469210 0.0212710 0.3426950 -0.0810090 -0.1794480 -0.5047080 0.0000000 0.0000000 1.9678690 -0.0016900 0.4523100 -0.1104090 -0.2095880 -0.4780560 0.0000000 0.0000000 0.9252950 -0.0015160 0.2770540 -0.0717320 -0.0396330 0.9428920 0.0000000 0.0000000 0.3529920 -0.0002420 0.0438850 0.1879300 0.5021300 0.5446990 0.0000000 0.0000000 0.1273070 0.0000230 -0.0028020 0.5646290 0.5811110 -0.8327660 0.0000000 0.0000000 0.0443560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0154500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 173.8970000 0.0027000 -0.0033630 0.0041330 0.0000000 0.0000000 51.8869000 0.0209090 -0.0260790 0.0330850 0.0000000 0.0000000 19.3419000 0.0844080 -0.1082310 0.1383360 0.0000000 0.0000000 7.9757200 0.2139990 -0.2822170 0.3901660 0.0000000 0.0000000 3.3982300 0.3359800 -0.3471900 0.1698420 0.0000000 0.0000000 1.4093200 0.3573010 0.0267110 -0.6830180 0.0000000 0.0000000 0.5488580 0.2645780 0.4920470 -0.2657970 0.0000000 0.0000000 0.1901990 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0659100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 5.0821000 1.0000000 0.0000000 0.0000000 1.2797000 0.0000000 1.0000000 0.0000000 0.4617200 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 3.4835000 1.0000000 0.0000000 1.4597900 0.0000000 1.0000000 $ ZINC (21s,17p,9d,3f,2g) -> [8s,7p,5d,3f,2g] $ ZINC (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ ZINC (1s,1p,1d,1f,1g) a 30 $ S-TYPE FUNCTIONS 21 8 0 5820021.0000000 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.43591E-07 8.040791E-07 0.0000000 0.0000000 871523.4000000 6.64741E-05 -2.05272E-05 7.754163E-06 1.552973E-06 -4.336894E-06 6.282936E-06 0.0000000 0.0000000 198335.0000000 0.0003494962 -0.0001079859 4.076019E-05 8.161259E-06 -2.197572E-05 3.281868E-05 0.0000000 0.0000000 56176.3100000 0.001473832 -0.0004558577 0.0001722811 3.450747E-05 -9.747392E-05 0.0001398858 0.0000000 0.0000000 18325.8200000 0.00533833 -0.001657758 0.000625937 0.0001253275 -0.0003331615 0.0005029836 0.0000000 0.0000000 6614.9550000 0.01712708 -0.005368492 0.002032855 0.000407299 -0.001166192 0.001655419 0.0000000 0.0000000 2579.1990000 0.04894085 -0.01571249 0.005954646 0.001192734 -0.003119308 0.004778677 0.0000000 0.0000000 1068.8490000 0.1217934 -0.04122558 0.0157664 0.00316314 -0.009239504 0.01292479 0.0000000 0.0000000 465.1045000 0.2476589 -0.09406459 0.03637638 0.007303942 -0.01855471 0.02925831 0.0000000 0.0000000 210.4130000 0.3582431 -0.1719954 0.06892343 0.01391279 -0.04281189 0.05791816 0.0000000 0.0000000 97.6162900 0.2798174 -0.1958523 0.08238093 0.0167062 -0.03571095 0.06640681 0.0000000 0.0000000 44.3802000 0.06857491 0.04532907 -0.0201136 -0.004035586 -0.0163835 -0.007388966 0.0000000 0.0000000 21.4230800 -0.001311092 0.5244442 -0.3252526 -0.06968861 0.2644664 -0.3329989 0.0000000 0.0000000 10.3089100 0.001914001 0.5006142 -0.4602899 -0.1030105 0.2086588 -0.5917865 0.0000000 0.0000000 4.5536450 -0.000875922 0.08945527 0.1635546 0.04471442 -0.01774382 0.9011406 0.0000000 0.0000000 2.1328210 0.0003740096 -0.002146262 0.7297118 0.2150027 -1.3538730 1.5859510 0.0000000 0.0000000 0.9296970 -0.0001401399 0.002112113 0.3769751 0.2220163 0.8182926 -2.7880080 0.0000000 0.0000000 0.1921470 4.757132E-05 -0.000413398 0.01433224 -0.3114776 1.6950360 2.0718840 0.0000000 0.0000000 0.0875950 -3.642711E-05 0.0003209752 -0.00667121 -0.5693429 -1.3886560 -0.6012025 0.0000000 0.0000000 0.0377020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0162300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 24411.9800000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000120 0.0000000 0.0000000 5778.5180000 0.0003610 -0.0001350 0.0000250 0.0000420 0.0000960 0.0000000 0.0000000 1876.8620000 0.0020880 -0.0007820 0.0001440 0.0002380 0.0005940 0.0000000 0.0000000 718.2361000 0.0092210 -0.0034780 0.0006450 0.0010880 0.0024840 0.0000000 0.0000000 304.8327000 0.0327730 -0.0125200 0.0023110 0.0038210 0.0095370 0.0000000 0.0000000 139.0453000 0.0941790 -0.0370160 0.0068980 0.0116440 0.0264790 0.0000000 0.0000000 66.8041700 0.2091320 -0.0855590 0.0158820 0.0261670 0.0663660 0.0000000 0.0000000 33.2069900 0.3345690 -0.1447180 0.0273500 0.0467500 0.1024580 0.0000000 0.0000000 16.9281600 0.3303590 -0.1434420 0.0266210 0.0433090 0.1386830 0.0000000 0.0000000 8.6962290 0.1523470 0.0435950 -0.0108580 -0.0134290 -0.0801400 0.0000000 0.0000000 4.3505100 0.0229840 0.3488880 -0.0798530 -0.1538970 -0.4960690 0.0000000 0.0000000 2.1165230 0.0016070 0.4538650 -0.1061270 -0.1674130 -0.4635100 0.0000000 0.0000000 0.9953870 0.0004680 0.2685940 -0.0688830 -0.0849950 0.8745310 0.0000000 0.0000000 0.3781120 0.0000660 0.0388680 0.1843850 0.4508130 0.6297900 0.0000000 0.0000000 0.1345790 -0.0000020 -0.0024920 0.5617880 0.6408690 -0.8116860 0.0000000 0.0000000 0.0462820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0159200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 5 0 205.6177000 0.0023420 0.0032790 0.0037400 0.0000000 0.0000000 61.4498100 0.0186060 0.0261760 0.0318250 0.0000000 0.0000000 23.0568900 0.0771020 0.1113670 0.1322290 0.0000000 0.0000000 9.5777390 0.2020260 0.3045810 0.4245500 0.0000000 0.0000000 4.1337340 0.3294540 0.3862990 0.1203700 0.0000000 0.0000000 1.7475180 0.3609760 -0.0583750 -0.7626610 0.0000000 0.0000000 0.6995600 0.2716570 -0.5388760 -0.1128230 0.0000000 0.0000000 0.2516080 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0904900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 5.7922000 1.0000000 0.0000000 0.0000000 1.4851000 0.0000000 1.0000000 0.0000000 0.5486100 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 4.1144000 1.0000000 0.0000000 1.8293300 0.0000000 1.0000000 $ GALLIUM (21s,14p,10d,2f) -> [7s,6p,4d,2f] $ GALLIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ GALLIUM (1s,1p,1d,1f) a 31 $ S-TYPE FUNCTIONS 21 7 0 6558157.3000000 0.0000080 -0.0000025 0.0000009 0.0000002 0.0000000 0.0000000 0.0000000 982025.3400000 0.0000622 -0.0000193 0.0000074 0.0000017 0.0000000 0.0000000 0.0000000 223467.6900000 0.0003270 -0.0001014 0.0000387 0.0000090 0.0000000 0.0000000 0.0000000 63288.2910000 0.0013794 -0.0004281 0.0001633 0.0000380 0.0000000 0.0000000 0.0000000 20642.9400000 0.0049993 -0.0015582 0.0005944 0.0001382 0.0000000 0.0000000 0.0000000 7450.5224000 0.0160605 -0.0050469 0.0019292 0.0004489 0.0000000 0.0000000 0.0000000 2905.0744000 0.0460124 -0.0148056 0.0056689 0.0013188 0.0000000 0.0000000 0.0000000 1204.2100000 0.1152224 -0.0389482 0.0150282 0.0035016 0.0000000 0.0000000 0.0000000 524.3045400 0.2373921 -0.0896832 0.0350222 0.0081673 0.0000000 0.0000000 0.0000000 237.4656300 0.3531989 -0.1664076 0.0671135 0.0157338 0.0000000 0.0000000 0.0000000 110.5786600 0.2915500 -0.2004010 0.0850156 0.0200284 0.0000000 0.0000000 0.0000000 51.3746240 0.0812129 0.0114943 -0.0047212 -0.0010136 0.0000000 0.0000000 0.0000000 24.4408460 0.0007655 0.4958134 -0.3016737 -0.0750162 0.0000000 0.0000000 0.0000000 11.7685910 0.0016124 0.5295550 -0.4825489 -0.1257980 0.0000000 0.0000000 0.0000000 5.3421190 -0.0007530 0.1110185 0.0891695 0.0300857 0.0000000 0.0000000 0.0000000 2.4950360 0.0003134 -0.0007000 0.7287830 0.2488169 0.0000000 0.0000000 0.0000000 1.0987730 -0.0001306 0.0022283 0.4288542 0.2843706 0.0000000 0.0000000 0.0000000 0.2601800 0.0000513 -0.0005014 0.0207249 -0.3110594 0.0000000 0.0000000 0.0000000 0.1270790 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0544080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0143980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 8050.1674000 0.0003169 -0.0001203 0.0000200 0.0000000 0.0000000 0.0000000 1907.5361000 0.0027648 -0.0010492 0.0001689 0.0000000 0.0000000 0.0000000 618.6274600 0.0151204 -0.0058102 0.0009668 0.0000000 0.0000000 0.0000000 235.3241700 0.0599583 -0.0234345 0.0037797 0.0000000 0.0000000 0.0000000 98.8996460 0.1733120 -0.0708270 0.0119082 0.0000000 0.0000000 0.0000000 44.2482150 0.3410820 -0.1465511 0.0235693 0.0000000 0.0000000 0.0000000 20.6174290 0.3896967 -0.1769660 0.0314233 0.0000000 0.0000000 0.0000000 9.7805160 0.1839817 0.0363821 -0.0136188 0.0000000 0.0000000 0.0000000 4.4412380 0.0218896 0.4232848 -0.0734003 0.0000000 0.0000000 0.0000000 1.9640450 0.0011608 0.4952586 -0.1264785 0.0000000 0.0000000 0.0000000 0.8335780 0.0002735 0.1797428 0.0158579 0.0000000 0.0000000 0.0000000 0.1934450 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0561170 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0193000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 10 4 0 244.1474100 0.0020270 0.0000000 0.0000000 0.0000000 73.0675950 0.0165088 0.0000000 0.0000000 0.0000000 27.5920810 0.0703823 0.0000000 0.0000000 0.0000000 11.5465180 0.1911430 0.0000000 0.0000000 0.0000000 5.0486280 0.3254092 0.0000000 0.0000000 0.0000000 2.1784650 0.3678199 0.0000000 0.0000000 0.0000000 0.9002530 0.2744685 0.0000000 0.0000000 0.0000000 0.3373270 0.0000000 1.0000000 0.0000000 0.0000000 0.1169000 0.0000000 0.0000000 1.0000000 0.0000000 0.0387000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.2881000 1.0000000 0.0000000 0.0980000 0.0000000 1.0000000 $ GERMANIUM (21s,14p,10d,2f) -> [7s,6p,4d,2f] $ GERMANIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ GERMANIUM (1s,1p,1d,1f) a 32 $ S-TYPE FUNCTIONS 21 7 0 7447966.8000000 0.0000074 -0.0000023 0.0000009 -0.0000002 0.0000000 0.0000000 0.0000000 1115318.2000000 0.0000574 -0.0000179 0.0000069 -0.0000018 0.0000000 0.0000000 0.0000000 253842.6500000 0.0003019 -0.0000940 0.0000362 -0.0000093 0.0000000 0.0000000 0.0000000 71915.2850000 0.0012733 -0.0003964 0.0001528 -0.0000392 0.0000000 0.0000000 0.0000000 23470.1810000 0.0046123 -0.0014425 0.0005563 -0.0001426 0.0000000 0.0000000 0.0000000 8477.4918000 0.0148214 -0.0046675 0.0018018 -0.0004621 0.0000000 0.0000000 0.0000000 3308.3908000 0.0425536 -0.0137153 0.0053085 -0.0013614 0.0000000 0.0000000 0.0000000 1372.6054000 0.1073055 -0.0361797 0.0140877 -0.0036175 0.0000000 0.0000000 0.0000000 598.2200700 0.2245178 -0.0841679 0.0332013 -0.0085359 0.0000000 0.0000000 0.0000000 271.3860200 0.3453131 -0.1588767 0.0644621 -0.0166506 0.0000000 0.0000000 0.0000000 126.9779500 0.3045261 -0.2033807 0.0869540 -0.0225911 0.0000000 0.0000000 0.0000000 60.2220650 0.0990670 -0.0251410 0.0118745 -0.0032147 0.0000000 0.0000000 0.0000000 28.0185820 0.0041317 0.4575152 -0.2724534 0.0744998 0.0000000 0.0000000 0.0000000 13.5175220 0.0010347 0.5571939 -0.5001452 0.1440333 0.0000000 0.0000000 0.0000000 6.3094060 -0.0004856 0.1397055 0.0108554 -0.0080815 0.0000000 0.0000000 0.0000000 2.9045340 0.0001805 0.0022645 0.7216469 -0.2704163 0.0000000 0.0000000 0.0000000 1.2875560 -0.0000912 0.0020927 0.4805213 -0.3401607 0.0000000 0.0000000 0.0000000 0.1677320 -0.0000266 0.0003281 -0.0102297 0.6190657 0.0000000 0.0000000 0.0000000 0.3365520 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0710690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0273700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 6979.5982000 0.0004569 -0.0001756 0.0000348 0.0000000 0.0000000 0.0000000 1654.1648000 0.0039562 -0.0015305 0.0003014 0.0000000 0.0000000 0.0000000 536.0286500 0.0213143 -0.0083145 0.0016487 0.0000000 0.0000000 0.0000000 203.5371300 0.0818715 -0.0328718 0.0064982 0.0000000 0.0000000 0.0000000 85.2375300 0.2223732 -0.0931661 0.0186383 0.0000000 0.0000000 0.0000000 37.8419620 0.3905659 -0.1755542 0.0350613 0.0000000 0.0000000 0.0000000 17.4065120 0.3560415 -0.1467912 0.0295892 0.0000000 0.0000000 0.0000000 7.8814920 0.1070312 0.1862934 -0.0472458 0.0000000 0.0000000 0.0000000 3.5332130 0.0036941 0.5264862 -0.1249847 0.0000000 0.0000000 0.0000000 1.5214730 0.0019219 0.3970859 -0.1210801 0.0000000 0.0000000 0.0000000 0.1990930 0.0001917 -0.0033478 0.5754730 0.0000000 0.0000000 0.0000000 0.5627040 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0670310 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0213680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 10 4 0 282.2391100 0.0018275 0.0000000 0.0000000 0.0000000 84.5499570 0.0151545 0.0000000 0.0000000 0.0000000 32.0736560 0.0660460 0.0000000 0.0000000 0.0000000 13.4974950 0.1839470 0.0000000 0.0000000 0.0000000 5.9585500 0.3227872 0.0000000 0.0000000 0.0000000 2.6107880 0.3729459 0.0000000 0.0000000 0.0000000 1.1039870 0.2751730 0.0000000 0.0000000 0.0000000 0.4240490 0.0000000 1.0000000 0.0000000 0.0000000 0.1520000 0.0000000 0.0000000 1.0000000 0.0000000 0.0528000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.3458000 1.0000000 0.0000000 0.1323000 0.0000000 1.0000000 $ ARSENIC (21s,14p,10d,2f) -> [7s,6p,4d,2f] $ ARSENIC (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ ARSENIC (1s,1p,1d,1f) a 33 $ S-TYPE FUNCTIONS 21 7 0 8482339.6000000 0.0000068 -0.0000021 0.0000008 -0.0000002 0.0000000 0.0000000 0.0000000 1270150.9000000 0.0000528 -0.0000165 0.0000064 -0.0000018 0.0000000 0.0000000 0.0000000 289056.9600000 0.0002774 -0.0000866 0.0000337 -0.0000093 0.0000000 0.0000000 0.0000000 81879.8490000 0.0011702 -0.0003653 0.0001423 -0.0000392 0.0000000 0.0000000 0.0000000 26716.5640000 0.0042421 -0.0013309 0.0005188 -0.0001429 0.0000000 0.0000000 0.0000000 9647.5842000 0.0136557 -0.0043093 0.0016802 -0.0004629 0.0000000 0.0000000 0.0000000 3764.1195000 0.0393399 -0.0126973 0.0049677 -0.0013687 0.0000000 0.0000000 0.0000000 1561.5656000 0.0999292 -0.0336160 0.0132115 -0.0036440 0.0000000 0.0000000 0.0000000 680.8146700 0.2121555 -0.0789470 0.0314566 -0.0086884 0.0000000 0.0000000 0.0000000 309.2411900 0.3363866 -0.1514458 0.0618446 -0.0171556 0.0000000 0.0000000 0.0000000 145.2573600 0.3155125 -0.2042014 0.0879566 -0.0245514 0.0000000 0.0000000 0.0000000 69.7390480 0.1181312 -0.0557367 0.0257548 -0.0073524 0.0000000 0.0000000 0.0000000 31.7703250 0.0080076 0.4187607 -0.2455459 0.0720087 0.0000000 0.0000000 0.0000000 15.3917570 0.0003293 0.5758762 -0.5090572 0.1576254 0.0000000 0.0000000 0.0000000 7.3415260 -0.0001523 0.1696842 -0.0555749 0.0142074 0.0000000 0.0000000 0.0000000 3.3237160 0.0000247 0.0060662 0.7083796 -0.2851593 0.0000000 0.0000000 0.0000000 1.4858670 -0.0000366 0.0017605 0.5231027 -0.3885347 0.0000000 0.0000000 0.0000000 0.2115000 -0.0000094 0.0002316 -0.0111176 0.6495337 0.0000000 0.0000000 0.0000000 0.4210860 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0889740 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0334070 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 7423.8614000 0.0004599 -0.0001794 0.0000399 0.0000000 0.0000000 0.0000000 1759.5166000 0.0039823 -0.0015641 0.0003488 0.0000000 0.0000000 0.0000000 570.2291600 0.0214638 -0.0084999 0.0018953 0.0000000 0.0000000 0.0000000 216.5799700 0.0824617 -0.0336327 0.0075325 0.0000000 0.0000000 0.0000000 90.7342520 0.2238902 -0.0953228 0.0214315 0.0000000 0.0000000 0.0000000 40.3087910 0.3920704 -0.1793626 0.0407807 0.0000000 0.0000000 0.0000000 18.5555020 0.3542238 -0.1466682 0.0325249 0.0000000 0.0000000 0.0000000 8.3965430 0.1048641 0.1966016 -0.0548832 0.0000000 0.0000000 0.0000000 3.7673670 0.0033664 0.5372088 -0.1511922 0.0000000 0.0000000 0.0000000 1.6297010 0.0018495 0.3857361 -0.1249011 0.0000000 0.0000000 0.0000000 0.2225030 0.0002297 -0.0054006 0.5855293 0.0000000 0.0000000 0.0000000 0.5682630 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0804050 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0267990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 10 4 0 321.0196100 0.0016840 0.0000000 0.0000000 0.0000000 96.2493050 0.0141586 0.0000000 0.0000000 0.0000000 36.6449630 0.0628259 0.0000000 0.0000000 0.0000000 15.4939650 0.1784993 0.0000000 0.0000000 0.0000000 6.8911380 0.3209452 0.0000000 0.0000000 0.0000000 3.0548310 0.3773515 0.0000000 0.0000000 0.0000000 1.3142410 0.2750231 0.0000000 0.0000000 0.0000000 0.5134300 0.0000000 1.0000000 0.0000000 0.0000000 0.1877000 0.0000000 0.0000000 1.0000000 0.0000000 0.0700000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4158000 1.0000000 0.0000000 0.1690000 0.0000000 1.0000000 $ SELENIUM (21s,14p,10d,2f) -> [7s,6p,4d,2f] $ SELENIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ SELENIUM (1s,1p,1d,1f) a 34 $ S-TYPE FUNCTIONS 21 7 0 9563600.0000000 0.0000063 -0.0000020 0.0000008 -0.0000002 0.0000000 0.0000000 0.0000000 1432100.0000000 0.0000489 -0.0000153 0.0000060 -0.0000018 0.0000000 0.0000000 0.0000000 325910.0000000 0.0002574 -0.0000806 0.0000317 -0.0000093 0.0000000 0.0000000 0.0000000 92312.0000000 0.0010861 -0.0003400 0.0001337 -0.0000391 0.0000000 0.0000000 0.0000000 30116.0000000 0.0039399 -0.0012397 0.0004883 -0.0001428 0.0000000 0.0000000 0.0000000 10872.0000000 0.0127041 -0.0040177 0.0015821 -0.0004627 0.0000000 0.0000000 0.0000000 4240.1000000 0.0367156 -0.0118672 0.0046919 -0.0013722 0.0000000 0.0000000 0.0000000 1758.4000000 0.0938672 -0.0315340 0.0125098 -0.0036628 0.0000000 0.0000000 0.0000000 766.5900000 0.2017677 -0.0746439 0.0300381 -0.0088061 0.0000000 0.0000000 0.0000000 348.4300000 0.3280540 -0.1452179 0.0597271 -0.0175867 0.0000000 0.0000000 0.0000000 164.0300000 0.3238334 -0.2038441 0.0884696 -0.0262074 0.0000000 0.0000000 0.0000000 79.1420000 0.1352337 -0.0788711 0.0363920 -0.0109964 0.0000000 0.0000000 0.0000000 35.5240000 0.0117075 0.3845825 -0.2235329 0.0695697 0.0000000 0.0000000 0.0000000 17.3050000 -0.0003436 0.5865270 -0.5122462 0.1683947 0.0000000 0.0000000 0.0000000 8.3784000 0.0001665 0.1973591 -0.1084224 0.0346160 0.0000000 0.0000000 0.0000000 3.7405000 -0.0001188 0.0100102 0.6936372 -0.2978702 0.0000000 0.0000000 0.0000000 1.6890000 0.0000204 0.0013160 0.5558711 -0.4322569 0.0000000 0.0000000 0.0000000 0.2552000 0.0000083 0.0001109 -0.0113832 0.6757217 0.0000000 0.0000000 0.0000000 0.5092700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1065100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0392010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 8004.3000000 0.0004505 -0.0001783 0.0000430 0.0000000 0.0000000 0.0000000 1896.9000000 0.0039049 -0.0015554 0.0003770 0.0000000 0.0000000 0.0000000 614.7100000 0.0210901 -0.0084727 0.0020465 0.0000000 0.0000000 0.0000000 233.5000000 0.0812920 -0.0336245 0.0081899 0.0000000 0.0000000 0.0000000 97.8560000 0.2217841 -0.0958267 0.0233356 0.0000000 0.0000000 0.0000000 43.5140000 0.3907270 -0.1813907 0.0449813 0.0000000 0.0000000 0.0000000 20.0630000 0.3559714 -0.1503152 0.0357475 0.0000000 0.0000000 0.0000000 9.1127000 0.1073272 0.1948263 -0.0586866 0.0000000 0.0000000 0.0000000 4.1063000 0.0036985 0.5415554 -0.1709573 0.0000000 0.0000000 0.0000000 1.7949000 0.0018032 0.3837299 -0.1293583 0.0000000 0.0000000 0.0000000 0.2461500 0.0002208 -0.0050132 0.5778069 0.0000000 0.0000000 0.0000000 0.6243200 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0889170 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0302510 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 10 4 0 361.8500000 0.0015655 0.0000000 0.0000000 0.0000000 108.5500000 0.0133262 0.0000000 0.0000000 0.0000000 41.4330000 0.0601527 0.0000000 0.0000000 0.0000000 17.5790000 0.1740293 0.0000000 0.0000000 0.0000000 7.8627000 0.3195690 0.0000000 0.0000000 0.0000000 3.5180000 0.3812029 0.0000000 0.0000000 0.0000000 1.5348000 0.2746086 0.0000000 0.0000000 0.0000000 0.6081300 0.0000000 1.0000000 0.0000000 0.0000000 0.2220000 0.0000000 0.0000000 1.0000000 0.0000000 0.0837000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.4620000 1.0000000 0.0000000 0.1880000 0.0000000 1.0000000 $ BROMINE (21s,14p,10d,2f) -> [7s,6p,4d,2f] $ BROMINE (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ BROMINE (1s,1p,1d,1f) a 35 $ S-TYPE FUNCTIONS 21 7 0 10639000.0000000 0.0000059 -0.0000019 0.0000007 -0.0000002 0.0000000 0.0000000 0.0000000 1593400.0000000 0.0000461 -0.0000145 0.0000057 -0.0000018 0.0000000 0.0000000 0.0000000 362610.0000000 0.0002422 -0.0000761 0.0000303 -0.0000093 0.0000000 0.0000000 0.0000000 102700.0000000 0.0010226 -0.0003210 0.0001275 -0.0000391 0.0000000 0.0000000 0.0000000 33501.0000000 0.0037113 -0.0011709 0.0004659 -0.0001428 0.0000000 0.0000000 0.0000000 12093.0000000 0.0119785 -0.0037968 0.0015096 -0.0004628 0.0000000 0.0000000 0.0000000 4715.9000000 0.0346927 -0.0112307 0.0044852 -0.0013750 0.0000000 0.0000000 0.0000000 1955.6000000 0.0891239 -0.0299277 0.0119835 -0.0036784 0.0000000 0.0000000 0.0000000 852.6100000 0.1934557 -0.0712706 0.0289571 -0.0088981 0.0000000 0.0000000 0.0000000 387.6700000 0.3209019 -0.1403136 0.0581566 -0.0179529 0.0000000 0.0000000 0.0000000 182.6800000 0.3299233 -0.2030763 0.0888133 -0.0275732 0.0000000 0.0000000 0.0000000 88.2450000 0.1494121 -0.0960985 0.0445244 -0.0140953 0.0000000 0.0000000 0.0000000 39.2630000 0.0149938 0.3558086 -0.2060387 0.0672561 0.0000000 0.0000000 0.0000000 19.2340000 -0.0009165 0.5921792 -0.5127017 0.1766928 0.0000000 0.0000000 0.0000000 9.4057000 0.0004380 0.2215977 -0.1509349 0.0528861 0.0000000 0.0000000 0.0000000 4.1601000 -0.0002398 0.0137648 0.6789203 -0.3075955 0.0000000 0.0000000 0.0000000 1.8995000 0.0000736 0.0008395 0.5817697 -0.4700658 0.0000000 0.0000000 0.0000000 0.3011400 0.0000239 -0.0000085 -0.0111825 0.6980341 0.0000000 0.0000000 0.0000000 0.6047200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1251500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0455930 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 8676.5000000 0.0004357 -0.0001748 0.0000451 0.0000000 0.0000000 0.0000000 2055.9000000 0.0037815 -0.0015263 0.0003964 0.0000000 0.0000000 0.0000000 666.2300000 0.0204782 -0.0083399 0.0021555 0.0000000 0.0000000 0.0000000 253.1000000 0.0792834 -0.0332203 0.0086720 0.0000000 0.0000000 0.0000000 106.1200000 0.2178473 -0.0954180 0.0248680 0.0000000 0.0000000 0.0000000 47.2420000 0.3878585 -0.1824026 0.0485472 0.0000000 0.0000000 0.0000000 21.8250000 0.3594350 -0.1558308 0.0396156 0.0000000 0.0000000 0.0000000 9.9684000 0.1121995 0.1867899 -0.0605749 0.0000000 0.0000000 0.0000000 4.5171000 0.0043874 0.5427733 -0.1871699 0.0000000 0.0000000 0.0000000 1.9982000 0.0017809 0.3873309 -0.1377757 0.0000000 0.0000000 0.0000000 0.2814500 0.0002122 -0.0043784 0.5760896 0.0000000 0.0000000 0.0000000 0.7098800 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1020400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0351420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 10 4 0 403.8300000 0.0014732 0.0000000 0.0000000 0.0000000 121.1700000 0.0126725 0.0000000 0.0000000 0.0000000 46.3450000 0.0580451 0.0000000 0.0000000 0.0000000 19.7210000 0.1705103 0.0000000 0.0000000 0.0000000 8.8624000 0.3185958 0.0000000 0.0000000 0.0000000 3.9962000 0.3845023 0.0000000 0.0000000 0.0000000 1.7636000 0.2737737 0.0000000 0.0000000 0.0000000 0.7061900 0.0000000 1.0000000 0.0000000 0.0000000 0.2639000 0.0000000 0.0000000 1.0000000 0.0000000 0.1047000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.5515000 1.0000000 0.0000000 0.2580000 0.0000000 1.0000000 $ KRYPTON (21s,14p,10d,2f) -> [7s,6p,4d,2f] $ KRYPTON (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ KRYPTON (1s,1p,1d,1f) a 36 $ S-TYPE FUNCTIONS 21 7 0 11718113.0000000 0.0000056 -0.0000018 0.0000007 -0.0000002 0.0000000 0.0000000 0.0000000 1754604.4000000 0.0000438 -0.0000138 0.0000055 -0.0000018 0.0000000 0.0000000 0.0000000 399281.3200000 0.0002305 -0.0000726 0.0000292 -0.0000093 0.0000000 0.0000000 0.0000000 113084.5700000 0.0009733 -0.0003063 0.0001228 -0.0000391 0.0000000 0.0000000 0.0000000 36885.9250000 0.0035337 -0.0011177 0.0004491 -0.0001430 0.0000000 0.0000000 0.0000000 13312.2090000 0.0114167 -0.0036270 0.0014557 -0.0004639 0.0000000 0.0000000 0.0000000 5189.9883000 0.0331325 -0.0107432 0.0043319 -0.0013801 0.0000000 0.0000000 0.0000000 2151.6597000 0.0854464 -0.0286992 0.0115965 -0.0037001 0.0000000 0.0000000 0.0000000 938.0325100 0.1869124 -0.0686679 0.0281585 -0.0089921 0.0000000 0.0000000 0.0000000 426.5573200 0.3149761 -0.1365155 0.0570339 -0.0183021 0.0000000 0.0000000 0.0000000 201.0666000 0.3343334 -0.2022458 0.0891356 -0.0287559 0.0000000 0.0000000 0.0000000 97.0976050 0.1608810 -0.1090569 0.0508421 -0.0167324 0.0000000 0.0000000 0.0000000 42.9987240 0.0178435 0.3318768 -0.1921030 0.0652410 0.0000000 0.0000000 0.0000000 21.1770750 -0.0013793 0.5948250 -0.5121040 0.1834422 0.0000000 0.0000000 0.0000000 10.4267520 0.0006572 0.2424825 -0.1857007 0.0692183 0.0000000 0.0000000 0.0000000 4.5850080 -0.0003388 0.0172241 0.6654119 -0.3156034 0.0000000 0.0000000 0.0000000 2.1176030 0.0001211 0.0003685 0.6023925 -0.5031501 0.0000000 0.0000000 0.0000000 0.3492250 0.0000366 -0.0001153 -0.0106453 0.7171571 0.0000000 0.0000000 0.0000000 0.7070570 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1448210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0519850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 9366.3090000 0.0004231 -0.0001720 0.0000466 0.0000000 0.0000000 0.0000000 2219.5543000 0.0036743 -0.0015025 0.0004100 0.0000000 0.0000000 0.0000000 719.4528800 0.0199312 -0.0082269 0.0022328 0.0000000 0.0000000 0.0000000 273.4644600 0.0774222 -0.0328566 0.0090144 0.0000000 0.0000000 0.0000000 114.7522500 0.2140386 -0.0950135 0.0260115 0.0000000 0.0000000 0.0000000 51.1555690 0.3848556 -0.1833106 0.0513340 0.0000000 0.0000000 0.0000000 23.6826760 0.3626340 -0.1612161 0.0430929 0.0000000 0.0000000 0.0000000 10.8754840 0.1170818 0.1787644 -0.0615040 0.0000000 0.0000000 0.0000000 4.9551310 0.0051210 0.5437885 -0.2003424 0.0000000 0.0000000 0.0000000 2.2172670 0.0017539 0.3913387 -0.1457364 0.0000000 0.0000000 0.0000000 0.3221540 0.0002199 -0.0047800 0.5764581 0.0000000 0.0000000 0.0000000 0.8064100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1176190 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0400330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 10 4 0 446.1613300 0.0014044 0.0000000 0.0000000 0.0000000 133.9647700 0.0121715 0.0000000 0.0000000 0.0000000 51.3459070 0.0563919 0.0000000 0.0000000 0.0000000 21.9169060 0.1676430 0.0000000 0.0000000 0.0000000 9.8937250 0.3177368 0.0000000 0.0000000 0.0000000 4.4925270 0.3872647 0.0000000 0.0000000 0.0000000 2.0022930 0.2728006 0.0000000 0.0000000 0.0000000 0.8084090 0.0000000 1.0000000 0.0000000 0.0000000 0.3006000 0.0000000 0.0000000 1.0000000 0.0000000 0.1257000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.6622000 1.0000000 0.0000000 0.3280000 0.0000000 1.0000000 ergo-3.8/basis/6-31+G0000644000175000017500000007024513427502153011047 00000000000000$Basis = 6-31+G $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements Reference $-------- ---------- $H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 $ (1983). $ a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 18.7311370 0.03349460 0.00000000 2.8253937 0.23472695 0.00000000 0.6401217 0.81375733 0.00000000 0.1612778 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 a 3 $ LITHIUM (10s,4p) -> [3s,2p] $ LITHIUM (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 642.4189200 0.00214260 0.00000000 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 2.3249184 0.00894150 0.00000000 0.00000000 0.6324306 0.14100950 0.00000000 0.00000000 0.0790534 0.94536370 0.00000000 0.00000000 0.0359620 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ BERYLLIUM (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 1264.5857000 0.00194480 0.00000000 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.1964631 0.05598020 0.00000000 0.00000000 0.7478133 0.26155060 0.00000000 0.00000000 0.2199663 0.79397230 0.00000000 0.00000000 0.0823099 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,4p) -> [3s,2p] $ BORON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 2068.8823000 0.00186630 0.00000000 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 4.7279710 0.07459760 0.00000000 0.00000000 1.1903377 0.30784670 0.00000000 0.00000000 0.3594117 0.74345680 0.00000000 0.00000000 0.1267512 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,4p) -> [3s,2p] $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 3047.5249000 0.00183470 0.00000000 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 7.8682724 0.06899910 0.00000000 0.00000000 1.8812885 0.31642400 0.00000000 0.00000000 0.5442493 0.74430830 0.00000000 0.00000000 0.1687144 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,4p) -> [3s,2p] $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 4173.5110000 0.00183480 0.00000000 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 11.6263580 0.06758000 0.00000000 0.00000000 2.7162800 0.32390700 0.00000000 0.00000000 0.7722180 0.74089500 0.00000000 0.00000000 0.2120313 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,4p) -> [3s,2p] $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 5484.6717000 0.00183110 0.00000000 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 15.5396160 0.07087430 0.00000000 0.00000000 3.5999336 0.33975280 0.00000000 0.00000000 1.0137618 0.72715860 0.00000000 0.00000000 0.2700058 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,4p) -> [3s,2p] $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 7001.1713000 0.00181960 0.00000000 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 20.8479500 0.07162900 0.00000000 0.00000000 4.8083080 0.34591200 0.00000000 0.00000000 1.3440700 0.72247000 0.00000000 0.00000000 0.3581514 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,4p) -> [3s,2p] $ NEON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 8425.8515300 0.00188435 0.00000000 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 26.5321310 0.07190959 0.00000000 0.00000000 6.1017550 0.34951337 0.00000000 0.00000000 1.6962715 0.71994051 0.00000000 0.00000000 0.4458187 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (16s,10p) -> [4s,3p] $ SODIUM (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 150.9630000 0.00500170 0.00000000 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ MAGNESIUM (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 189.1800000 0.00492810 0.00000000 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ ALUMINUM (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 239.6680000 0.00460290 0.00000000 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (16s,10p) -> [4s,3p] $ SILICON (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 292.7180000 0.00443826 0.00000000 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ PHOSPHORUS (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 339.4780000 0.00456462 0.00000000 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (16s,10p) -> [4s,3p] $ SULFUR (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 423.7350000 0.00406100 0.00000000 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,10p) -> [4s,3p] $ CHLORINE (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 491.7650000 0.00398940 0.00000000 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (16s,10p) -> [4s,3p] $ ARGON (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 575.8910000 0.00380665 0.00000000 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/Makefile.am0000644000175000017500000000337613427502153012411 00000000000000ergo_BASIS = \ hybrid-guess-basis \ 3-21G \ 3-21++G \ 3-21Gs \ 3-21++Gs \ 4-31G \ 6-311G \ 6-31G \ 6-31Gs \ 6-31Gss \ 6-31+G \ 6-31++G \ 6-31++Gs \ 6-31++Gss \ 6-311++Gss \ 6-311Gs \ 6-311+Gs \ 6-311Gss \ 6-31Gfixed \ Ahlrichs-Coulomb-Fit \ AhlrichsDenFit \ Ahlrichs-pVDZ \ Ahlrichs-TZV \ AhlrichsVDZ \ Ahlrichs-VDZ \ AhlrichsVTZ \ Ahlrichs-VTZ \ Almlof-Taylor-ANO \ ano-1 \ ano-2 \ ano-3 \ ano-4 \ ano-5 \ aug-cc-pCV5Z \ aug-cc-pCVDZ \ aug-cc-pCVQZ \ aug-cc-pCVTZ \ aug-cc-pCVTZ-CTOCD-uc \ aug-cc-pV(5+d)Z \ aug-cc-pV5Z \ aug-cc-pV(6+d)Z \ aug-cc-pV6Z \ aug-cc-pV(D+d)Z \ aug-cc-pVDZ \ aug-cc-pV(Q+d)Z \ aug-cc-pVQZ \ aug-cc-pV(T+d)Z \ aug-cc-pVTZ \ aug-cc-pVTZ-J \ aug-pV7Z \ cc-pCV5Z \ cc-pCVDZ \ cc-pCVQZ \ cc-pCVTZ \ cc-pV(5+d)Z \ cc-pV5Z \ cc-pV5Zdenfit \ cc-pV5Z-DK \ cc-pV(6+d)Z \ cc-pV6Z \ cc-pV(D+d)Z \ cc-pVDZ \ cc-pVDZ-DK \ cc-pV(Q+d)Z \ cc-pVQZ \ cc-pVQZdenfit \ cc-pVQZ-DK \ cc-pV(T+d)Z \ cc-pVTZ \ cc-pVTZdenfit \ cc-pVTZ-DK \ cc-pwCV5Z \ cc-pwCVDZ \ cc-pwCVQZ \ cc-pwCVTZ \ DunningDZ \ DunningTZ \ ECP \ ECP_pseudo \ ecp-sdd-DZ \ ecp-sdd-pseudo \ GAMESS-PVTZ \ GAMESS-VTZ \ Huckel \ Huz-II \ Huz-III \ Huz-IIIsu3 \ Huz-IIsu2 \ Huz-IV \ Huz-IVsu4 \ japrtano \ McLean-Chandler-VTZ \ MIDI \ NASA-Ames-ANO \ NQvD \ pV6Z \ pV7Z \ raf-r \ RoosAugDZANO \ sad-J \ sadlej \ Sadlej-pVTZ \ Sadlej-pVTZ-J \ STO-1G \ STO-2G \ STO-3G \ STO-6G \ Turbomole-DZ \ Turbomole-DZP \ Turbomole-QZV \ Turbomole-QZVP \ Turbomole-QZVPP \ Turbomole-SV \ Turbomole-SVP \ Turbomole-TZ \ Turbomole-TZP \ Turbomole-TZV \ Turbomole-TZVP \ Turbomole-TZVPP \ Turbomole-TZVPPP \ Wachtersa+f EXTRA_DIST = $(ergo_BASIS) ergobasisdir =$(ERGO_DATA_PREFIX)/basis ergobasis_DATA = $(ergo_BASIS) ergo-3.8/basis/aug-cc-pCV5Z0000755000175000017500000011540113427502153012340 00000000000000$Basis = aug-cc-pCV5Z $Elements supported $H He B C N O F $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $ Polarization and/or diffuse functions $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Ca : K.A. Peterson (to be published) $ ************************************************************************ a 1 $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ HYDROGEN (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 9 6 0 402.0000000 0.00027900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60.2400000 0.00216500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.7300000 0.01120100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.9050000 0.04487800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.2830000 0.14229900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4655000 0.33097900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.1811000 0.43626900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0727900 0.17644000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 5 0 4.5160000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.7120000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6490000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2460000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0744000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.9500000 1.00000000 0.00000000 0.00000000 0.00000000 1.2060000 0.00000000 1.00000000 0.00000000 0.00000000 0.4930000 0.00000000 0.00000000 1.00000000 0.00000000 0.1560000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 2.5060000 1.00000000 0.00000000 0.00000000 0.8750000 0.00000000 1.00000000 0.00000000 0.2740000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 2.3580000 1.00000000 0.00000000 0.5430000 0.00000000 1.00000000 a 2 $ HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ HELIUM (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 9 6 0 1145.0000000 0.00035900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 171.7000000 0.00277100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.0700000 0.01425100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.0400000 0.05556600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.5660000 0.16209100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.2405000 0.33219700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.4473000 0.41961500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1640000 0.18612800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0466400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 5 0 10.1530000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6270000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2960000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4630000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 7.6660000 1.00000000 0.00000000 0.00000000 0.00000000 2.6470000 0.00000000 1.00000000 0.00000000 0.00000000 0.9140000 0.00000000 0.00000000 1.00000000 0.00000000 0.2892000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 5.4110000 1.00000000 0.00000000 0.00000000 1.7070000 0.00000000 1.00000000 0.00000000 0.5345000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 3.4300000 1.00000000 0.00000000 0.7899000 0.00000000 1.00000000 a 5 $ BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ BORON Tight (s,p,d,f,g) $ BORON (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 19 11 0 68260.0000000 0.00002400 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 10230.0000000 0.00018500 -0.00003700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2328.0000000 0.00097000 -0.00019600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 660.4000000 0.00405600 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 216.2000000 0.01439900 -0.00292300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 78.6000000 0.04390100 -0.00913800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 30.9800000 0.11305700 -0.02410500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 12.9600000 0.23382500 -0.05475500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5.6590000 0.35396000 -0.09694300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.5560000 0.30154700 -0.13748500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.1750000 0.08752100 -0.04456500 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4249000 0.00281900 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0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 10 0 66.4400000 0.00083800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 15.7100000 0.00640900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 4.9360000 0.02808100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.7700000 0.09215200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.7008000 0.22416400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.2901000 0.36991500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1211000 0.37444100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.0497300 0.13908600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 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0.0000000 0.00000000 7.0660000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 19.7210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 55.0420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0431000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 1.2150000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.5250000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2270000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.9940000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 33.0900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0843000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 1.1240000 1.00000000 0.00000000 0.00000000 0.00000000 0.4610000 0.00000000 1.00000000 0.00000000 0.00000000 24.0200000 0.00000000 0.00000000 1.00000000 0.00000000 0.2020000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.8340000 1.00000000 0.00000000 0.3840000 0.00000000 1.00000000 a 6 $ CARBON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ CARBON Tight (s,p,d,f,g) $ CARBON (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 19 11 0 96770.0000000 0.00002500 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 14500.0000000 0.00019000 -0.00004100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3300.0000000 0.00100000 -0.00021300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 935.8000000 0.00418300 -0.00089700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 306.2000000 0.01485900 -0.00318700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 111.3000000 0.04530100 -0.00996100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 43.9000000 0.11650400 -0.02637500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 18.4000000 0.24024900 -0.06000100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 8.0540000 0.35879900 -0.10682500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6370000 0.29394100 -0.14416600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.6560000 0.07766500 -0.02464420 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.6333000 0.00233300 0.34900900 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2545000 0.00050500 0.55873700 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1019000 0.00003000 0.22810200 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 9.1850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 20.7950000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 0.00000000 47.0800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.00000000 106.5880000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0394000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 10 0 101.8000000 0.00089100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 24.0400000 0.00697600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 7.5710000 0.03166900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2.7320000 0.10400600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.0850000 0.24163300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.4496000 0.37194600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1876000 0.35420000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.0760600 0.13156800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 7.6680000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 19.4840000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 49.5100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 125.8040000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.0272000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 3.1340000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.2330000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.4850000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1910000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 10.0090000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 28.0650000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 78.6950000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0701000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 2.0060000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.8380000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.6930000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 41.5690000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1380000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 1.7530000 1.00000000 0.00000000 0.00000000 0.00000000 0.6780000 0.00000000 1.00000000 0.00000000 0.00000000 32.7800000 0.00000000 0.00000000 1.00000000 0.00000000 0.3190000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.2590000 1.00000000 0.00000000 0.5860000 0.00000000 1.00000000 a 7 $ NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NITROGEN Tight (s,p,d,f,g) $ NITROGEN (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 19 11 0 129200.0000000 0.00002500 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 19350.0000000 0.00019700 -0.00004300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4404.0000000 0.00103200 -0.00022700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1248.0000000 0.00432500 -0.00095800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 408.0000000 0.01538000 -0.00341600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 148.2000000 0.04686700 -0.01066700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 58.5000000 0.12011600 -0.02827900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 24.5900000 0.24569500 -0.06402000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 10.8100000 0.36137900 -0.11393200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 4.8820000 0.28728300 -0.14699500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.1950000 0.07017100 -0.00725100 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.8715000 0.00183100 0.36618300 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3504000 0.00083500 0.54790800 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1397000 -0.00000600 0.21664500 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 12.2750000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 27.8270000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 0.00000000 63.0850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.00000000 143.0130000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0518000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 10 0 147.0000000 0.00089200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 34.7600000 0.00708200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 11.0000000 0.03281600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 3.9950000 0.10820900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.5870000 0.24809400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.6533000 0.37451300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.2686000 0.34841400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1067000 0.12834000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 10.7600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 27.1800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 68.6560000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 173.4250000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.0369000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 4.6470000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.8130000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.7070000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.2760000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 14.0530000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 39.0810000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 108.6850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0971000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 2.9420000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.2040000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4930000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.3570000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 52.6900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1920000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 2.5110000 1.00000000 0.00000000 0.00000000 0.00000000 0.9420000 0.00000000 1.00000000 0.00000000 0.00000000 41.1200000 0.00000000 0.00000000 1.00000000 0.00000000 0.4360000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.7680000 1.00000000 0.00000000 0.7880000 0.00000000 1.00000000 a 8 $ OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ OXYGEN Tight (s,p,d,f,g) $ OXYGEN (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 19 11 0 164200.0000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 24590.0000000 0.00020500 -0.00004600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 5592.0000000 0.00107600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1582.0000000 0.00452200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 516.1000000 0.01610800 -0.00368800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 187.2000000 0.04908500 -0.01151400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 73.9300000 0.12485700 -0.03043500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 31.2200000 0.25168600 -0.06814700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 13.8100000 0.36242000 -0.12036800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 6.2560000 0.27905100 -0.14826000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2.7760000 0.06355200 0.00990500 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.1380000 0.00106300 0.38428600 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4600000 0.00114400 0.53680500 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1829000 -0.00004000 0.20268700 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 15.6450000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 35.8740000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 0.00000000 82.2590000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.00000000 188.6200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0655000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 10 0 195.5000000 0.00091800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 46.1600000 0.00738800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 14.5800000 0.03495800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 5.2960000 0.11543100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2.0940000 0.25680300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.8471000 0.37393800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.3368000 0.34344700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1285000 0.12970600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 14.0490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 35.4460000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 89.4290000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 225.6300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.0446000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 5.8790000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.3070000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.9050000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.3550000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 16.7030000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 47.3200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 134.0560000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.1310000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 4.0160000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.5540000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.6010000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 17.3540000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 65.5460000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2370000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 3.3500000 1.00000000 0.00000000 0.00000000 0.00000000 1.1890000 0.00000000 1.00000000 0.00000000 0.00000000 48.5780000 0.00000000 0.00000000 1.00000000 0.00000000 0.5170000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 2.3190000 1.00000000 0.00000000 1.0240000 0.00000000 1.00000000 a 9 $ FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ FLUORINE Tight (s,p,d,f,g) $ FLUORINE (1s,1p,1d,1f,1g,1h) $ S-TYPE FUNCTIONS 19 11 0 211400.0000000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 31660.0000000 0.00020100 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 7202.0000000 0.00105600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 2040.0000000 0.00443200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 666.4000000 0.01576600 -0.00368300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 242.0000000 0.04811200 -0.01151300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 95.5300000 0.12323200 -0.03066300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 40.2300000 0.25151900 -0.06957200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 17.7200000 0.36452500 -0.12399200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 8.0050000 0.27976600 -0.15021400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 3.5380000 0.06354500 0.01646000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 1.4580000 0.00111100 0.39255000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.5887000 0.00125800 0.53216400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2324000 -0.00003500 0.19652400 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.00000000 19.8760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 0.00000000 44.8800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 0.00000000 101.3390000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.00000000 228.8240000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0806000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 10 0 241.9000000 0.00100200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 57.1700000 0.00805400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 18.1300000 0.03804800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 6.6240000 0.12377900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 2.6220000 0.26606000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 1.0570000 0.37179600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.4176000 0.33289000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 0.1574000 0.12849100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.00000000 17.3060000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 0.00000000 43.6630000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 0.00000000 110.1620000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.00000000 277.9380000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 0.00000000 0.0550000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 7.7600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.0320000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.1850000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.4630000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 21.7310000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 60.9550000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 170.8900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.1720000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 5.3980000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0780000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.8000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 22.3370000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 82.2900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3310000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 4.3380000 1.00000000 0.00000000 0.00000000 0.00000000 1.5130000 0.00000000 1.00000000 0.00000000 0.00000000 49.7270000 0.00000000 0.00000000 1.00000000 0.00000000 0.6630000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 2.9950000 1.00000000 0.00000000 1.3260000 0.00000000 1.00000000 ergo-3.8/basis/Almlof-Taylor-ANO0000755000175000017500000004601013427502153013370 00000000000000$Basis = Almlof-Taylor-ANO $ Supported elements $ H He Li Be B C N O F Ne $ $ REFERENCE $ J. Almlof and P.R. Taylor, J. Chem. Phys., 86, 4070 (1987) $ a 1 $ HYDROGEN * s-type ANO's (max 6 functions can be used) 8 6 402.0099 60.24196 13.73217 3.904505 1.282709 0.465544 0.181120 0.072791 -0.000242 -0.000356 -0.000419 0.000341 0.000368 0.010923 -0.001776 -0.001274 -0.003615 -0.019538 0.004725 -0.111092 -0.009897 -0.018493 -0.017507 0.051377 0.069466 1.457387 -0.034765 -0.017519 -0.163684 -1.320052 0.730300 -2.092976 -0.121376 -0.457431 -1.177592 1.740413 -2.044682 1.863476 -0.220777 -0.322280 1.845239 -0.668402 3.031953 -1.367516 -0.190184 0.578838 -0.711784 -0.499035 -2.923384 0.808727 -0.050657 0.118148 -0.171249 0.542970 1.399653 -0.281226 * p-type ANO's (max 4 functions can be used) 6 4 9.88 3.95 1.58 0.63 0.25 0.10 0.003085 -0.017351 0.003736 -0.016538 0.002969 0.021253 -0.274218 1.305613 0.083876 -0.552816 -0.774419 -1.815533 0.325133 -0.152899 1.369931 1.147340 0.189603 0.524846 -0.735683 -0.239754 0.017708 0.014111 -0.022704 -0.174089 * d-type ANO's (max 3 functions can be used) 4 3 4.00 1.60 0.64 0.26 0.001265 -0.033799 0.394173 -0.159915 -0.659229 0.299118 -0.382208 0.215745 -0.895843 -0.100487 0.321384 0.678222 * f-type ANO's (max 3 functions can be used) 3 2 2.50 1.00 0.40 -0.040897 -0.266290 -0.261579 -0.127005 -0.104000 0.308426 a 2 $ HELIUM * s-type ANO's (max 7 functions can be used) 10 4 4840.8886 723.10892 164.29971 46.636262 15.277787 5.526897 2.132879 0.849674 0.343643 0.138709 0.000060 -0.000088 0.000127 0.000240 0.000464 -0.000687 0.001141 0.000766 0.002430 -0.003622 0.005028 0.013179 0.010031 -0.015501 0.030242 0.019825 0.034417 -0.060347 0.135043 0.572206 0.097129 -0.234521 0.842550 1.040777 0.213086 -0.604942 0.146941 -3.133634 0.344343 -0.221018 -1.737074 2.343859 0.349800 0.719938 0.613038 0.084874 0.122949 0.351682 0.550535 -0.795778 * p-type ANO's (max 4 functions can be used) 6 3 9.88 3.95 1.58 0.63 0.25 0.10 -0.022610 0.104419 -0.501232 -0.109536 0.586409 -0.813575 -0.438032 0.476857 1.583776 -0.472732 -0.769859 -0.468456 -0.099658 -0.235622 -0.505267 -0.000936 -0.004542 0.026841 * d-type ANO's (max 3 functions can be used) 4 2 4.74 1.90 0.76 0.30 -0.142182 0.732344 -0.530245 0.286329 -0.437889 -0.774218 -0.043336 -0.116380 * f-type ANO's (max 3 functions can be used) 3 1 3.60 1.44 0.58 0.391830 0.617814 0.146011 a 3 $ LITHIUM * s-type ANO's (max 7 functions can be used) 14 5 9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.372801 1.831256 0.802261 0.362648 0.113995 0.051237 0.022468 0.007860 0.000106 0.000017 -0.000008 0.000026 -0.000021 0.000825 0.000136 -0.000062 0.000162 -0.000185 0.004328 0.000715 -0.000328 0.001184 -0.000807 0.017820 0.002949 -0.001344 0.003041 -0.004295 0.059877 0.010048 -0.004634 0.018977 -0.010734 0.162269 0.027891 -0.012789 0.021893 -0.048022 0.338376 0.061900 -0.029078 0.157101 -0.065236 0.505903 0.106172 -0.050306 -0.030982 -0.203415 0.428846 0.147411 -0.067773 0.682350 -0.271518 0.123023 0.123504 -0.121547 -0.470313 0.717004 0.003837 -0.253606 0.924407 -3.462195 -0.628776 -0.001059 -0.626693 -0.298116 2.876940 1.522387 -0.000031 -0.289615 -0.716545 -0.044998 -0.123112 0.000134 -0.006455 -0.006817 -0.292442 -0.495551 * p-type ANO's (max 6 functions can be used) 9 3 13.119504 3.077424 1.098800 0.435778 0.180243 0.076133 0.032546 0.014018 0.004906 -0.001579 0.000299 -0.003987 -0.007259 0.033445 0.008599 -0.024535 -0.044572 -0.192430 -0.024711 0.622325 -0.116427 -0.255509 -1.128491 2.204738 -0.650967 0.321334 -1.701415 -0.221829 0.622920 0.813280 -0.008684 -0.049354 -0.317161 0.001829 0.003149 0.097014 * d-type ANO's (max 4 functions can be used) 4 2 0.450000 0.157500 0.055125 0.019294 0.175772 -0.125000 -0.863208 1.771198 -0.641060 -1.656373 0.104046 0.238643 * f-type ANO's (max 3 functions can be used) 3 2 0.240000 0.096000 0.038400 0.296071 -1.721365 1.134682 1.176213 -0.121545 0.082800 a 4 $ BERYLLIUM * s-type ANO's (max 7 functions can be used) 12 6 11781.69 1760.98 398.404 111.638 35.8247 12.7216 4.87486 1.967869 0.830394 0.258705 0.106756 0.043102 0.000120 -0.000023 -0.000029 -0.001156 -0.002422 -0.018354 0.000939 -0.000180 -0.000233 0.000817 0.010849 0.082350 0.004954 -0.000948 -0.001192 0.001374 -0.046734 -0.286873 0.020707 -0.004023 -0.005219 0.010166 0.048105 0.877298 0.070917 -0.013928 -0.017636 0.015825 0.013857 -2.477205 0.186345 -0.039102 -0.052472 0.140474 0.248480 4.615450 0.351342 -0.081609 -0.105272 -0.003591 -0.012397 -3.615509 0.381197 -0.135583 -0.205691 0.877544 1.397963 0.467284 0.137804 -0.097432 -0.120877 -1.262957 -3.703580 0.952885 0.004371 0.292973 1.441874 -1.194416 4.906569 -0.964278 -0.000417 0.619529 -0.230672 3.146666 -4.370736 0.702000 0.000050 0.225843 -1.007825 -1.944813 1.754137 -0.245880 * p-type ANO's (max 7 functions can be used) 7 5 4.95 1.98 0.79 0.32 0.13 0.05 0.02 0.012746 -0.009580 -0.056271 -0.106650 -0.113028 0.021455 -0.010486 -0.040699 -0.272584 0.304315 0.087012 -0.032140 -0.549217 -1.249293 -1.029368 0.195912 -0.475775 -0.727116 2.330344 2.208196 0.352944 -0.555577 1.422138 -1.476230 -3.156290 0.410016 0.671209 -0.260547 0.041780 3.252569 0.170807 0.419823 -0.399147 0.440812 -1.849004 * d-type ANO's (max 4 functions can be used) 4 3 0.95 0.38 0.15 0.06 0.022839 -0.086620 -0.566187 0.213684 1.075511 -0.477258 0.507574 -0.200477 1.507491 0.424650 -0.627215 -1.099033 * f-type ANO's (max 3 functions can be used) 3 2 0.72 0.29 0.12 0.097110 -0.580388 0.613874 -0.485019 0.424524 0.940739 a 5 $ BORON * s-type ANO's (max 7 functions can be used) 13 6 46535.63 6970.783 1586.432 449.3104 146.5617 52.88387 20.55825 8.434628 3.607517 1.567314 0.459387 0.183777 0.072352 0.000038 0.000007 -0.000010 -0.000016 -0.000028 0.000029 0.000299 0.000058 -0.000078 -0.000085 -0.000133 0.000693 0.001568 0.000304 -0.000425 -0.000733 -0.001334 0.000071 0.006562 0.001265 -0.001687 -0.001500 -0.002115 0.020573 0.023191 0.004571 -0.006494 -0.012664 -0.024103 -0.012861 0.069777 0.013873 -0.018372 -0.011885 -0.017269 0.363355 0.171617 0.036846 -0.054677 -0.130981 -0.281773 -0.119089 0.319974 0.075570 -0.098844 -0.000911 0.091928 2.465489 0.375777 0.131180 -0.221627 -0.743566 -1.661949 -5.556509 0.182544 0.104066 -0.108733 0.880546 3.748251 4.567951 0.007889 -0.294875 1.367300 1.594506 -4.367124 -2.562676 -0.009326 -0.595194 -0.160536 -3.362576 3.721124 1.623226 -0.002376 -0.252468 -1.010456 1.999860 -1.457942 -0.527045 * p-type ANO's (max 7 functions can be used) 8 5 69.07083 16.31631 5.115536 1.821835 0.713452 0.292123 0.121145 0.049631 0.000788 -0.000678 -0.002128 0.004295 0.011496 0.006054 -0.004642 -0.021376 0.045542 -0.010438 0.026815 -0.019109 -0.085740 0.227155 0.599025 0.087676 -0.023670 -0.442491 1.203824 0.053560 0.229915 -0.448901 -0.792860 -1.781172 -1.748119 0.392825 -0.555594 1.273422 0.555181 3.139656 0.359187 0.675672 0.068690 0.839504 -3.126050 0.126706 0.489832 -0.643520 -0.866332 1.578352 * d-type ANO's (max 4 functions can be used) 6 4 4.94 1.98 0.79 0.32 0.13 0.05 0.004947 0.001242 -0.033289 -0.038632 0.021163 0.029549 0.497184 -1.447720 0.228432 -0.852441 0.701245 1.917518 0.554002 -0.056274 -1.563531 -1.379675 0.335849 0.792354 0.938483 0.428678 0.031559 0.052314 0.134316 0.261590 * f-type ANO's (max 3 functions can be used) 4 3 2.37 0.95 0.38 0.15 -0.000633 0.023422 -0.313171 0.268522 -0.976011 -0.650011 0.656988 0.302812 1.383574 0.236174 0.585953 -1.121513 * g-type ANO's (max 3 functions can be used) 2 2 1.14 0.46 0.022612 -0.091817 0.061839 0.071538 a 6 $ CARBON * s-type ANO's (max 7 functions can be used) 13 6 50557.50 7524.786 1694.328 472.8228 151.7108 53.91875 20.65931 8.383976 3.577015 1.547118 0.613013 0.246068 0.099087 -0.000055 0.000012 0.000015 -0.000021 0.000027 -0.000040 -0.000434 0.000093 0.000113 -0.000150 0.000243 -0.000570 -0.002316 0.000499 0.000619 -0.000927 0.001060 -0.001121 -0.009872 0.002130 0.002573 -0.003293 0.006084 -0.015785 -0.035217 0.007730 0.009710 -0.015280 0.015497 -0.012418 -0.104184 0.023564 0.028622 -0.036183 0.084167 -0.282874 -0.241255 0.059522 0.078407 -0.141529 0.129583 -0.019967 -0.383929 0.114336 0.140868 -0.158337 0.535215 -2.125622 -0.308219 0.152281 0.257204 -0.619878 0.140466 6.175862 -0.068528 0.015144 -0.145945 1.629238 -3.383581 -7.110109 -0.000830 -0.377171 -1.280769 0.368621 5.478225 5.217532 -0.000782 -0.544696 0.305096 -2.658179 -4.600523 -2.923407 0.000040 -0.211886 0.939557 1.838912 1.860274 0.936853 * p-type ANO's (max 7 functions can be used) 8 5 83.33316 19.55761 6.080365 2.179317 0.865150 0.361944 0.154740 0.065429 0.001259 -0.001428 -0.003397 -0.008253 0.019686 0.009684 -0.012110 -0.034897 -0.046337 0.016115 0.042925 -0.043938 -0.145801 -0.453318 1.171267 0.135075 -0.171555 -0.714105 -0.845806 -1.580720 0.287774 -0.607195 -0.144719 2.234981 0.519955 0.381931 -0.112436 1.338070 -1.756407 1.226166 0.295700 0.705975 -0.515613 0.104481 -2.187095 0.089427 0.294633 -0.424749 0.589521 1.384334 * d-type ANO's (max 4 functions can be used) 6 4 7.12 2.85 1.14 0.46 0.18 0.07 0.006043 -0.002257 0.042283 0.084316 0.032352 -0.081426 -0.651129 1.356715 0.268056 -0.881600 -0.356793 -1.994430 0.562915 0.189866 1.392676 1.557349 0.294757 0.677395 -1.042108 -0.598329 0.018572 0.016009 -0.047233 -0.184022 * f-type ANO's (max 3 functions can be used) 4 3 3.42 1.37 0.55 0.22 -0.008675 0.057745 -0.432952 -0.317713 0.971363 -0.415984 -0.648192 -0.455924 1.257485 -0.187225 -0.494937 -1.143525 * 6-type ANO's (max 3 functions can be used) 2 2 1.64 0.66 0.220774 -0.770108 0.502049 0.624304 a 7 $ NITROGEN * s-type ANO's (max 7 functions can be used) 13 7 74761.72 11123.65 2512.606 703.7773 225.4788 79.61581 30.23728 12.26362 5.265086 2.333471 0.901856 0.358336 0.141093 0.000050 0.000011 -0.000013 0.000019 -0.000025 -0.000033 -0.000131 0.000394 0.000087 -0.000100 0.000138 -0.000221 -0.000541 -0.000184 0.002088 0.000463 -0.000542 0.000849 -0.001007 -0.000742 -0.007546 0.008906 0.001978 -0.002261 0.002991 -0.005289 -0.015386 0.002794 0.032081 0.007244 -0.008565 0.014071 -0.015614 -0.004564 -0.178796 0.097424 0.022646 -0.026014 0.033713 -0.071498 -0.267164 -0.118342 0.231729 0.058698 -0.072216 0.135285 -0.145627 0.036575 -2.443853 0.377539 0.114577 -0.133809 0.158603 -0.480543 -2.412452 6.245076 0.318623 0.154472 -0.239453 0.619725 -0.434521 6.610249 -7.144969 0.082577 0.023770 0.077495 -1.372277 3.661473 -7.177798 5.026206 0.003102 -0.365365 1.180491 -0.847886 -5.397434 4.899109 -2.629398 0.000537 -0.539098 -0.051204 2.899050 4.313270 -2.664395 1.257226 0.000084 -0.236162 -1.073742 -1.827273 -1.675101 0.830628 -0.367332 * p-type ANO's (max 7 functions can be used) 8 6 126.6666 29.83739 9.394038 3.405104 1.350000 0.557696 0.232449 0.094264 0.001159 -0.001540 -0.002930 0.006370 0.016787 -0.020603 0.009076 -0.012751 -0.032040 0.044259 0.006963 -0.098569 0.041064 -0.054415 -0.130084 0.359974 0.991038 -1.301735 0.130854 -0.195989 -0.657283 0.966381 -0.980747 2.767153 0.281167 -0.572394 -0.230598 -2.125519 -0.390120 -3.506876 0.379448 -0.120855 1.350351 1.362075 2.015321 3.454804 0.308450 0.679781 -0.465995 0.263671 -2.561992 -2.596861 0.100219 0.302652 -0.472457 -0.727179 1.466303 1.145473 * d-type ANO's (max 4 functions can be used) 6 4 9.88 3.95 1.58 0.63 0.25 0.10 -0.007589 0.006939 0.039283 0.128928 -0.039471 0.138131 -0.692647 1.272238 -0.295252 0.840380 -0.237645 -1.961786 -0.557248 -0.233511 1.334879 1.567147 -0.267442 -0.645342 -1.063286 -0.598965 -0.022549 -0.024803 -0.041841 -0.201487 * f-type ANO's (max 3 functions can be used) 4 3 4.74 1.90 0.76 0.30 -0.015633 0.098551 0.492500 -0.331439 0.940625 0.309226 -0.641922 -0.477682 -1.169423 -0.179149 -0.478952 1.113987 * g-type ANO's (max 3 functions can be used) 2 2 2.28 0.91 -0.101690 0.336555 -0.218289 -0.275608 a 8 $ OXYGEN * s-type ANO's (max 7 functions can be used) 13 7 105374.9 15679.24 3534.545 987.3652 315.9788 111.6543 42.69945 17.39560 7.438309 3.222862 1.253877 0.495155 0.191665 -0.000046 0.000010 -0.000013 -0.000018 0.000023 0.000026 0.000129 -0.000361 0.000082 -0.000099 -0.000124 0.000201 0.000516 0.000027 -0.001920 0.000438 -0.000538 -0.000819 0.000892 0.000403 0.007865 -0.008206 0.001875 -0.002249 -0.002651 0.005000 0.015059 -0.009599 -0.029725 0.006909 -0.008573 -0.013902 0.013048 -0.003270 0.191970 -0.090452 0.021587 -0.026009 -0.028890 0.068218 0.260354 -0.043431 -0.217402 0.056473 -0.072913 -0.137142 0.114918 -0.135262 2.801105 -0.368720 0.113245 -0.139884 -0.128323 0.512689 2.658107 -6.419555 -0.337277 0.160700 -0.260578 -0.717294 0.423285 -6.650689 6.878289 -0.096808 0.033672 0.072981 1.553181 -3.643658 7.068165 -4.702919 -0.002669 -0.360244 1.285286 0.573748 5.381736 -4.851176 2.483820 -0.001198 -0.547066 -0.224648 -2.684091 -4.301668 2.615665 -1.173045 0.000031 -0.238532 -0.966820 1.772327 1.689285 -0.817695 0.341451 * p-type ANO's (max 7 functions can be used) 8 7 200.0000 46.53337 14.62181 5.313066 2.102525 0.850223 0.337597 0.128892 -0.000897 -0.001170 0.001820 0.002565 -0.007372 -0.026649 -0.013432 -0.007402 -0.009536 0.020119 0.037524 -0.021925 -0.002598 -1.546402 -0.035085 -0.046191 0.082495 0.147452 -0.449390 -1.714852 1.941010 -0.115793 -0.154755 0.422031 0.976999 -0.688819 2.942558 -1.610567 -0.258867 -0.487739 0.587292 -0.989148 2.469487 -2.908694 1.124692 -0.372168 -0.273960 -1.080478 -0.585557 -3.196815 2.131058 -0.671122 -0.336295 0.566424 -0.229096 1.671555 2.537771 -1.198052 0.327161 -0.140077 0.460619 0.823293 -1.142214 -1.112723 0.423892 -0.104336 * d-type ANO's (max 4 functions can be used) 6 6 12.65 5.06 2.02 0.81 0.32 0.13 0.009119 -0.006998 0.018186 -0.132136 0.667008 -1.475098 0.049617 -0.179980 -0.703947 -1.233690 -0.430212 1.972610 0.330495 -0.796089 -0.166310 1.948541 -0.301021 -1.746423 0.551857 0.279497 1.251742 -1.534615 1.079226 1.468037 0.230948 0.624143 -0.998267 0.514617 -1.708159 -1.239308 0.019148 0.044391 -0.094737 0.271449 1.428845 0.762431 * f-type ANO's (max 3 functions can be used) 4 4 6.07 2.43 0.97 0.39 0.024630 0.134170 -0.527960 1.299856 0.330576 0.843333 -0.321989 -1.640751 0.602600 -0.315933 1.208772 1.307868 0.230568 -0.580666 -1.074977 -0.674416 * g-type ANO's (max 3 functions can be used) 2 2 3.11 1.24 0.206885 -0.769523 0.514253 0.608696 a 9 $ FLUORINE * s-type ANO's (max 7 functions can be used) 13 5 103109.5 15281.01 3441.539 967.0948 314.0353 113.4423 44.64473 18.94287 8.532743 3.919401 1.568157 0.623290 0.240861 -0.000064 0.000015 0.000019 0.000026 -0.000029 -0.000503 0.000117 0.000145 0.000180 -0.000292 -0.002668 0.000621 0.000783 0.001159 -0.001044 -0.011200 0.002616 0.003236 0.003783 -0.007517 -0.039097 0.009306 0.011877 0.018861 -0.012561 -0.112263 0.027721 0.034513 0.037668 -0.102506 -0.247199 0.067355 0.090200 0.171226 -0.058826 -0.368004 0.122466 0.157367 0.124901 -0.835659 -0.290863 0.151291 0.271584 0.828972 0.383816 -0.078165 0.007970 -0.175650 -2.097659 2.923816 -0.003566 -0.371551 -1.330309 0.189516 -5.174471 -0.000828 -0.541431 0.429562 2.177270 4.409498 -0.000099 -0.224182 0.847667 -1.640569 -1.809366 * p-type ANO's (max 7 functions can be used) 8 4 245.3303 56.91901 17.60457 6.274995 2.447030 0.995060 0.403973 0.154810 0.000991 -0.001341 0.001951 -0.003529 0.008313 -0.011638 0.023985 -0.036530 0.040851 -0.056092 0.094178 -0.214649 0.135691 -0.208630 0.546877 -1.030307 0.281048 -0.532629 0.395190 1.592455 0.360529 -0.137046 -1.269725 -0.321087 0.314310 0.598996 0.179966 -1.096566 0.132717 0.375471 0.644577 1.002414 * d-type ANO's (max 4 functions can be used) 6 3 16.01 6.40 2.56 1.02 0.41 0.16 -0.010626 -0.009184 0.009537 -0.055418 -0.211056 -0.748953 -0.354098 -0.776653 -0.050937 -0.545329 0.327502 1.193008 -0.207019 0.595853 -1.026690 -0.020040 0.047261 -0.073271 * f-type ANO's (max 3 functions can be used) 4 2 7.68 3.07 1.23 0.49 0.027929 0.170267 0.352296 0.822597 0.601979 -0.365360 0.204756 -0.556483 * g-type ANO's (max 3 functions can be used) 2 1 3.69 1.48 0.242250 0.484800 a 10 $ NEON * s-type ANO's (max 7 functions can be used) 13 5 166165.1 23107.52 5060.154 1384.612 436.5126 153.4715 59.38909 24.86197 11.01570 4.965175 1.936503 0.765728 0.295538 -0.000047 0.000011 0.000014 0.000020 0.000020 -0.000401 0.000094 0.000118 0.000145 0.000233 -0.002193 0.000518 0.000664 0.000986 0.000773 -0.009588 0.002266 0.002819 0.003257 0.006368 -0.035074 0.008454 0.010980 0.017425 0.010250 -0.104652 0.026049 0.032457 0.034769 0.092651 -0.237715 0.065296 0.089380 0.168618 0.046375 -0.369603 0.122338 0.155650 0.121079 0.809354 -0.306176 0.158177 0.294009 0.892687 -0.351813 -0.084181 0.006805 -0.205604 -2.266433 -2.760272 -0.003726 -0.384026 -1.358461 0.503499 4.996421 -0.000906 -0.536453 0.538444 1.900048 -4.433914 -0.000097 -0.215301 0.779587 -1.557561 1.881727 * p-type ANO's (max 7 functions can be used) 8 4 234.9450 55.07739 17.38955 6.389537 2.542082 1.033764 0.418788 0.164627 0.001583 0.002212 0.003426 0.007793 0.012576 0.018574 0.036509 0.040782 0.056998 0.081483 0.144993 0.439186 0.168176 0.293860 0.739066 0.773263 0.307218 0.540769 -0.121854 -2.139612 0.359320 -0.095210 -1.203908 1.673826 0.277782 -0.607276 0.637119 -0.078819 0.095940 -0.246871 0.370506 -0.596945 * d-type ANO's (max 4 functions can be used) 6 3 19.76 7.91 3.16 1.26 0.51 0.20 0.011914 0.011580 -0.003903 0.061798 0.234597 0.786085 0.370852 0.759752 -0.040908 0.537473 -0.363052 -1.133020 0.191842 -0.574924 1.028387 0.020017 -0.049291 0.062378 * f-type ANO's (max 3 functions can be used) 4 2 9.49 3.79 1.52 0.61 0.026660 -0.208206 0.387758 -0.797617 0.608593 0.436453 0.149002 0.521925 * g-type ANO's (max 3 functions can be used) 2 1 4.55 1.82 -0.251480 -0.477401 ************************************************************************ ergo-3.8/basis/6-31Gss0000755000175000017500000010526713427502153011350 00000000000000$Basis = 6-31G** $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ $ Polarization and/or diffuse functions $Elements References $-------- ---------- $H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). $ $Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. $ DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). $K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus $ J. Chem. Phys. 109, 1223 (1998) $ Note: He and Ne are unpublished basis sets taken from Gaussian. $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 4 2 0 18.7311370 0.03349460 0.00000000 2.8253937 0.23472695 0.00000000 0.6401217 0.81375733 0.00000000 0.1612778 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.1000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.1000000 1.00000000 a 3 $ LITHIUM (10s,4p) -> [3s,2p] $ LITHIUM (1d) $ S-TYPE FUNCTIONS 10 3 0 642.4189200 0.00214260 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 2.3249184 0.00894150 0.00000000 0.6324306 0.14100950 0.00000000 0.0790534 0.94536370 0.00000000 0.0359620 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 a 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ BERYLLIUM (1d) $ S-TYPE FUNCTIONS 10 3 0 1264.5857000 0.00194480 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.1964631 0.05598020 0.00000000 0.7478133 0.26155060 0.00000000 0.2199663 0.79397230 0.00000000 0.0823099 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4000000 1.00000000 a 5 $ BORON (10s,4p) -> [3s,2p] $ BORON (1d) $ S-TYPE FUNCTIONS 10 3 0 2068.8823000 0.00186630 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 4.7279710 0.07459760 0.00000000 1.1903377 0.30784670 0.00000000 0.3594117 0.74345680 0.00000000 0.1267512 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6000000 1.00000000 a 6 $ CARBON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 3047.5249000 0.00183470 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 7.8682724 0.06899910 0.00000000 1.8812885 0.31642400 0.00000000 0.5442493 0.74430830 0.00000000 0.1687144 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 7 $ NITROGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 4173.5110000 0.00183480 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 11.6263580 0.06758000 0.00000000 2.7162800 0.32390700 0.00000000 0.7722180 0.74089500 0.00000000 0.2120313 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 8 $ OXYGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 5484.6717000 0.00183110 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 15.5396160 0.07087430 0.00000000 3.5999336 0.33975280 0.00000000 1.0137618 0.72715860 0.00000000 0.2700058 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 9 $ FLUORINE (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 7001.1713000 0.00181960 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 20.8479500 0.07162900 0.00000000 4.8083080 0.34591200 0.00000000 1.3440700 0.72247000 0.00000000 0.3581514 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 10 $ NEON (10s,4p) -> [3s,2p] $ NEON (1d) $ S-TYPE FUNCTIONS 10 3 0 8425.8515300 0.00188435 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 26.5321310 0.07190959 0.00000000 6.1017550 0.34951337 0.00000000 1.6962715 0.71994051 0.00000000 0.4458187 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8000000 1.00000000 a 11 $ SODIUM (16s,10p) -> [4s,3p] $ SODIUM (1d) $ S-TYPE FUNCTIONS 16 4 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 150.9630000 0.00500170 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 16 4 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 189.1800000 0.00492810 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 16 4 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 239.6680000 0.00460290 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 a 14 $ SILICON (16s,10p) -> [4s,3p] $ SILICON (1d) $ S-TYPE FUNCTIONS 16 4 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 292.7180000 0.00443826 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 a 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 16 4 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 339.4780000 0.00456462 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 a 16 $ SULFUR (16s,10p) -> [4s,3p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 16 4 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 423.7350000 0.00406100 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 a 17 $ CHLORINE (16s,10p) -> [4s,3p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 16 4 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 491.7650000 0.00398940 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 18 $ ARGON (16s,10p) -> [4s,3p] $ ARGON (1d) $ S-TYPE FUNCTIONS 16 4 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 575.8910000 0.00380665 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8500000 1.00000000 a 25 $ MANGANESE (22s,16p,4d,1f) -> [5s,4p,2d,1f] $ taken from http://www.emsl.pnl.gov/forms/basisform.html 22 5 0 56347.14000 0.001771580000 0. 0. 0. 0. 8460.943000 0.01357081000 0. 0. 0. 0. 1927.325000 0.06690605000 0. 0. 0. 0. 543.2343000 0.2318541000 0. 0. 0. 0. 173.9905000 0.4799046000 0. 0. 0. 0. 59.36005000 0.3495737000 0. 0. 0. 0. 1165.412000 0. 0.002388751000 0. 0. 0. 277.3276000 0. 0.03181708000 0. 0. 0. 89.47278000 0. 0.1254670000 0. 0. 0. 33.48256000 0. -0.02955431000 0. 0. 0. 13.54037000 0. -0.6175160000 0. 0. 0. 5.557972000 0. -0.4544458000 0. 0. 0. 45.83532000 0. 0. -0.003665856000 0. 0. 15.18777000 0. 0. 0.07231971000 0. 0. 6.500710000 0. 0. 0.2544486000 0. 0. 2.751583000 0. 0. -0.2910380000 0. 0. 1.145404000 0. 0. -0.7359860000 0. 0. 0.4536870000 0. 0. -0.1997617000 0. 0. 1.757999000 0. 0. 0. 0.05628572000 0. 0.6670220000 0. 0. 0. 0.2897491000 0. 0.1051290000 0. 0. 0. -1.140653000 0. 0.03841800000 0. 0. 0. 0. 1.000000000 $ p functions 16 4 0 1165.412000 0.003977318000 0. 0. 0. 277.3276000 0.03103112000 0. 0. 0. 89.47278000 0.1351894000 0. 0. 0. 33.48256000 0.3457387000 0. 0. 0. 13.54037000 0.4629205000 0. 0. 0. 5.557972000 0.2090592000 0. 0. 0. 45.83532000 0. -0.006887578000 0. 0. 15.18777000 0. -0.02846816000 0. 0. 6.500710000 0. 0.06031832000 0. 0. 2.751583000 0. 0.3938961000 0. 0. 1.145404000 0. 0.5013769000 0. 0. 0.4536870000 0. 0.1792264000 0. 0. 1.757999000 0. 0. -0.5035024000 0. 0.6670220000 0. 0. 0.2345011000 0. 0.1051290000 0. 0. 0.9141257000 0. 0.03841800000 0. 0. 0. 1.000000000 $ d functions 4 2 0 20.94355000 0.08672702000 0. 5.510486000 0.3841883000 0. 1.665038000 0.7069071000 0. 0.4617330000 0. 1.000000000 $ f functions 1 1 0 0.8000000000 1.000000000 a 30 ! ZINC (1f) ! s functions 22 5 0 82400.94000 0.1743329000E-02 0. 0. 0. 0. 12372.55000 0.1335966000E-01 0. 0. 0. 0. 2818.351000 0.6594365000E-01 0. 0. 0. 0. 794.5717000 0.2294151000 0. 0. 0. 0. 254.7232000 0.4785453000 0. 0. 0. 0. 87.13880000 0.3537753000 0. 0. 0. 0. 1732.569000 0. 0.2361459000E-02 0. 0. 0. 412.7149000 0. 0.3150177000E-01 0. 0. 0. 133.6780000 0. 0.1272774000 0. 0. 0. 50.38585000 0. -0.2145928000E-01 0. 0. 0. 20.58358000 0. -0.6197652000 0. 0. 0. 8.505940000 0. -0.4590180000 0. 0. 0. 69.36492000 0. 0. -0.4440098000E-02 0. 0. 23.62082000 0. 0. 0.7505253000E-01 0. 0. 10.18471000 0. 0. 0.2533111000 0. 0. 4.334082000 0. 0. -0.2881897000 0. 0. 1.810918000 0. 0. -0.7267052000 0. 0. 0.7148410000 0. 0. -0.2133439000 0. 0. 2.823842000 0. 0. 0. 0.4898543000E-01 0. 1.039543000 0. 0. 0. 0.2592793000 0. 0.1432640000 0. 0. 0. -1.115711000 0. 0.4929600000E-01 0. 0. 0. 0. 1.000000000 ! p functions 16 4 0 1732.569000 0.3963125000E-02 0. 0. 0. 412.7149000 0.3113411000E-01 0. 0. 0. 133.6780000 0.1363931000 0. 0. 0. 50.38585000 0.3501266000 0. 0. 0. 20.58358000 0.4623179000 0. 0. 0. 8.505940000 0.2004995000 0. 0. 0. 69.36492000 0. -0.7689262000E-02 0. 0. 23.62082000 0. -0.2997982000E-01 0. 0. 10.18471000 0. 0.7082411000E-01 0. 0. 4.334082000 0. 0.4046141000 0. 0. 1.810918000 0. 0.4882325000 0. 0. 0.7148410000 0. 0.1751970000 0. 0. 2.823842000 0. 0. -0.1586763000 0. 1.039543000 0. 0. 0.8379327000E-01 0. 0.1432640000 0. 0. 0.9840547000 0. 0.4929600000E-01 0. 0. 0. 1.000000000 ! d functions 4 2 0 33.70764000 0.9262648000E-01 0. 9.061106000 0.4002980000 0. 2.738383000 0.6896608000 0. 0.7302940000 0. 1.000000000 ! f functions 1 1 0 0.8000000000 1.000000000 ergo-3.8/basis/aug-cc-pV(6+d)Z0000644000175000017500000011623613427502153012602 00000000000000$ Basis = aug-cc-pV(6+d)Z $ $ Supported Elements $ Al Si P S Cl Ar $ $ REFERENCES $ Elements References $ -------- ---------- $ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 2944 (2001). $ $ Polarization and/or diffuse functions $ Elements References $ -------- --------- $ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 9244 (2001) $ ************************************************************************ a 13 $ ALUMINUM (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ ALUMINUM (1s,1p,1d,1f,1g,1h,1i) $ S-TYPE FUNCTIONS 22 9 0 3652000.000 0.00000190 -0.00000050 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 546800.00000 0.00001450 -0.00000380 0.00000090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124500.00000 0.00007620 -0.00001980 0.00000460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35440.00000 0.00031580 -0.00008210 0.00001900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11840.00000 0.00109740 -0.00028580 0.00006590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4434.00000000 0.00336970 -0.00087850 0.00020310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1812.00000000 0.00932220 -0.00244820 0.00056470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 791.50000000 0.02379920 -0.00631000 0.00146200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 361.00000000 0.05681910 -0.01548540 0.00357940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169.50000000 0.12246800 -0.03495890 0.00815160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81.68000000 0.22389700 -0.07077290 0.01652760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.28000000 0.31344600 -0.11942300 0.02854670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.25000000 0.27497500 -0.14884200 0.03614840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.23000000 0.11056400 -0.05904650 0.01538040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.80200000 0.01192150 0.21669300 -0.06121410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.33900000 0.00065280 0.47655700 -0.15126300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.16300000 0.00047350 0.37559000 -0.22301200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58820000 -0.00002700 0.08665810 -0.08328640 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.23110000 0.00001760 0.00243370 0.38683000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.10270000 -0.00001030 -0.00023910 0.59043200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.04521000 0.00000190 0.00011980 0.21007500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01737000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 8 0 2884.00000000 0.00006380 -0.00000800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 683.20000000 0.00056310 -0.00006510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.00000000 0.00316910 -0.00039990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84.82000000 0.01324010 -0.00153690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.81000000 0.04334030 -0.00556440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.22000000 0.11195000 -0.01311060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.70200000 0.21779600 -0.02972000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.74100000 0.31167500 -0.03471950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.83100000 0.31672200 -0.05516210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.88780000 0.17961300 -0.00216990 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39890000 0.03151090 0.02515620 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17180000 0.00007280 0.31722700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.07298000 0.00065930 0.09778030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03069000 -0.00014140 0.71634400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01021000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 4.24000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.85000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.74900000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.15600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06610000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02370000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.87560000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.44720000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.22840000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11670000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04625000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.69520000 1.00000000 0.00000000 0.00000000 0.00000000 0.37710000 0.00000000 1.00000000 0.00000000 0.00000000 0.20460000 0.00000000 0.00000000 1.00000000 0.00000000 0.08545000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 0.65600000 1.00000000 0.00000000 0.00000000 0.33000000 0.00000000 1.00000000 0.00000000 0.16550000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 0.53020000 1.00000000 0.00000000 0.29900000 0.00000000 1.00000000 a 14 $ SILICON (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ SILICON (1s,1p,1d,1f,1g,1h,1i) $ S-TYPE FUNCTIONS 22 9 0 4465000.000 0.00000170 -0.00000050 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 668500.00000 0.00001360 -0.00000360 0.00000090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 152200.00000 0.00007140 -0.00001900 0.00000490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43300.00000 0.00029730 -0.00007910 0.00002030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14410.00000 0.00103830 -0.00027690 0.00007090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5394.00000000 0.00317470 -0.00084720 0.00021720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2212.00000000 0.00873240 -0.00234780 0.00060130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 968.10000000 0.02238300 -0.00607050 0.00155910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 441.20000000 0.05372730 -0.01497110 0.00384430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 207.10000000 0.11664900 -0.03397290 0.00877970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.80000000 0.21597800 -0.06945840 0.01803880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.24000000 0.30956600 -0.11900100 0.03152240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.74000000 0.28394500 -0.15364500 0.04169050 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.47000000 0.12223200 -0.07046840 0.02009730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.79500000 0.01419520 0.21314900 -0.06674840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.83000000 0.00031210 0.49159600 -0.18190600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.40700000 0.00061900 0.37831000 -0.26029500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.69950000 -0.00012750 0.07575240 -0.05442000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.30830000 0.00005060 0.00158400 0.42984500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.13850000 -0.00002790 0.00034350 0.57876300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06145000 0.00000540 0.00005930 0.18973500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02539000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 8 0 3572.00000000 0.00005990 -0.00001280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 846.00000000 0.00052960 -0.00011260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 274.80000000 0.00299580 -0.00064020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105.00000000 0.01263350 -0.00270290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.35000000 0.04190440 -0.00907890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.08000000 0.11025900 -0.02423480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.53000000 0.21883100 -0.04934600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.63400000 0.31782800 -0.07258590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.28000000 0.31942500 -0.08042580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.11600000 0.17063400 -0.02760760 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49910000 0.02683420 0.17014800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22540000 -0.00030200 0.41115800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.10010000 0.00079320 0.42507000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.04332000 -0.00011870 0.14478900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01694000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 6.82500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.76300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.83500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.23200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09770000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 1.35100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.66000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.32250000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15750000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06884000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.85280000 1.00000000 0.00000000 0.00000000 0.00000000 0.46310000 0.00000000 1.00000000 0.00000000 0.00000000 0.25150000 0.00000000 0.00000000 1.00000000 0.00000000 0.11640000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 0.85570000 1.00000000 0.00000000 0.00000000 0.42310000 0.00000000 1.00000000 0.00000000 0.23510000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 0.69460000 1.00000000 0.00000000 0.42710000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ PHOSPHORUS (1s,1p,1d,1f,1g,1h,1i) $ S-TYPE FUNCTIONS 22 9 0 5384000.000 0.00000160 -0.00000040 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 806200.00000 0.00001280 -0.00000350 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 183600.00000 0.00006720 -0.00001830 0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52250.00000 0.00027970 -0.00007590 0.00002090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17390.00000 0.00097670 -0.00026570 0.00007300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6523.00000000 0.00296840 -0.00080800 0.00022210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2687.00000000 0.00812400 -0.00222730 0.00061220 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1178.00000000 0.02092000 -0.00578330 0.00159180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 536.20000000 0.05055900 -0.01434380 0.00395340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 251.50000000 0.11047900 -0.03270610 0.00905720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121.30000000 0.20695700 -0.06737160 0.01879090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 59.88000000 0.30473700 -0.11764700 0.03338310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30.05000000 0.29295200 -0.15728000 0.04594840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.12000000 0.13556100 -0.08385440 0.02552400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.01000000 0.01732080 0.19971800 -0.06694960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.44100000 -0.00003520 0.49860500 -0.20364500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.71200000 0.00080330 0.38981500 -0.28722800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.83370000 -0.00024380 0.07434100 -0.03382110 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39120000 0.00009870 0.00073800 0.45448200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.17770000 -0.00005120 0.00092760 0.56879100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07939000 0.00001010 -0.00000170 0.17859000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03228000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 8 0 4552.00000000 0.00005200 -0.00001240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1078.00000000 0.00046040 -0.00010940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 350.10000000 0.00262080 -0.00062560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 133.80000000 0.01118730 -0.00267340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.52000000 0.03782290 -0.00915520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.58000000 0.10211600 -0.02509930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.14000000 0.21031400 -0.05318100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.90200000 0.31738300 -0.08158880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.91000000 0.32716500 -0.09197250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.43500000 0.17768700 -0.02926680 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65700000 0.02935800 0.18799600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.30050000 -0.00007680 0.42719100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.13400000 0.00067200 0.41014600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05783000 -0.00011680 0.12646500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02197000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 9.47300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.48200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.08800000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.69200000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.31900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05070000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 1.81600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.88060000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.42700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.20700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08710000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 1.06160000 1.00000000 0.00000000 0.00000000 0.00000000 0.57910000 0.00000000 1.00000000 0.00000000 0.00000000 0.31590000 0.00000000 0.00000000 1.00000000 0.00000000 0.14700000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 1.08500000 1.00000000 0.00000000 0.00000000 0.52770000 0.00000000 1.00000000 0.00000000 0.28740000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 0.88900000 1.00000000 0.00000000 0.51510000 0.00000000 1.00000000 a 16 $ SULFUR (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ SULFUR (1s,1p,1d,1f,1g,1h,1i) $ S-TYPE FUNCTIONS 22 9 0 6297000.000 0.00000160 -0.00000040 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 943100.00000 0.00001240 -0.00000340 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 214900.00000 0.00006490 -0.00001790 0.00000520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61250.00000 0.00026930 -0.00007440 0.00002160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20450.00000 0.00093470 -0.00025870 0.00007510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7719.00000000 0.00280830 -0.00077770 0.00022580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3198.00000000 0.00767400 -0.00213960 0.00062170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1402.00000000 0.01988980 -0.00559060 0.00162510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 637.20000000 0.04825890 -0.01390760 0.00405350 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 298.90000000 0.10575700 -0.03176890 0.00929020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.30000000 0.20022300 -0.06593020 0.01945610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.21000000 0.30072800 -0.11683200 0.03500400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.73000000 0.29868800 -0.15978700 0.04948970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.97000000 0.14634700 -0.09453220 0.03034430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.34100000 0.02011590 0.18782800 -0.06636610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.11200000 -0.00024880 0.50468300 -0.22315400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.04500000 0.00090090 0.39954500 -0.30960900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.97700000 -0.00031780 0.07341170 -0.01121920 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.47660000 0.00013090 -0.00010620 0.48103300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.21850000 -0.00006670 0.00140680 0.55547800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09759000 0.00001250 -0.00002880 0.16354200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03893000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 8 0 5266.00000000 0.00005230 -0.00001330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1247.00000000 0.00046350 -0.00011790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 405.00000000 0.00264100 -0.00067590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.80000000 0.01131690 -0.00289730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65.38000000 0.03847040 -0.00999800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.59000000 0.10433900 -0.02754160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.04000000 0.21568400 -0.05879430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.82400000 0.32526000 -0.09037610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.36900000 0.32617800 -0.09998910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.66600000 0.16314600 -0.01097980 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76810000 0.02389820 0.23273200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35040000 0.00047380 0.43124900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.15560000 0.00073520 0.37518600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06681000 0.00002240 0.11372900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02648000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 11.53300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.98800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25900000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.80400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.38000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.16000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06090000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 1.32220000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.73190000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.40510000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22430000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 1.34730000 1.00000000 0.00000000 0.00000000 0.00000000 0.70090000 0.00000000 1.00000000 0.00000000 0.00000000 0.36470000 0.00000000 0.00000000 1.00000000 0.00000000 0.17990000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 1.28610000 1.00000000 0.00000000 0.00000000 0.61150000 0.00000000 1.00000000 0.00000000 0.34650000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 1.04090000 1.00000000 0.00000000 0.62220000 0.00000000 1.00000000 a 17 $ CHLORINE (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ CHLORINE (1s,1p,1d,1f,1g,1h,1i) $ S-TYPE FUNCTIONS 22 9 0 7733000.000 0.00000143 -0.00000040 0.00000012 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1158000.000 0.00001115 -0.00000312 0.00000095 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 263700.00000 0.00005859 -0.00001643 0.00000497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75010.00000 0.00024452 -0.00006854 0.00002073 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24890.00000 0.00085829 -0.00024100 0.00007294 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9318.00000000 0.00261019 -0.00073354 0.00022190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3840.00000000 0.00713784 -0.00201830 0.00061135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1684.00000000 0.01845640 -0.00526107 0.00159337 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 766.30000000 0.04489440 -0.01309860 0.00398001 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 359.50000000 0.09938220 -0.03017940 0.00919375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 173.40000000 0.19078200 -0.06318880 0.01943990 0.00000000 0.00000000 0.00000000 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U. Wahlgren Huzinaga ************************************************************************ *O.Raf-r.Wahlgren.9s6p1d.3s4p1d. *Relativistic basis set ************************************************************************ a 8 9 3 7816.5400 1175.8200 273.18800 81.169600 27.183600 3.4136000 9.53220000.93980000 0.28460000 0.001498 -0.000339 0. 0.009357 -0.002159 0. 0.043459 -0.009950 0. 0.144497 -0.035973 0. 0.355748 -0.095349 0. 0.139761 -0.036517 0. 0.460667 -0.195926 0. -0.000580 0.597219 0. 0.001385 0.523833 1. 6 4 35.183200 7.9040000 2.3051000 .71710000 .2137000 .059667000 0.015481 0. 0. 0. 0.097969 0. 0. 0. 0.309706 0. 0. 0. 0.496587 1. 0. 0. 0.325230 0. 1. 0. 0.017726 0. 0. 1. 1 1 1. 1. ************************************************************************ /Y.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. U. 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Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *Zr.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. *Relativistic basis set ************************************************************************ a 40 17 7 477424.51 72179.137 16972.038 5045.9795 1728.6244 663.01410 274.52888 118.95280 44.331005 19.458012 6.4365559 3.1369765 1.6769577 0.7579437 0.3525160 0.0729837 0.0286308 -0.002774 -0.000918 0.000382 -0.000144 0.000041 0.000000 0.000000 -0.008548 -0.002846 0.001188 -0.000449 0.000126 0.000000 0.000000 -0.025231 -0.008560 0.003570 -0.001348 0.000380 0.000000 0.000000 -0.070051 -0.024278 0.010232 -0.003869 0.001090 0.000000 0.000000 -0.174795 -0.065875 0.027724 -0.010484 0.002959 0.000000 0.000000 -0.331762 -0.141619 0.062031 -0.023614 0.006645 0.000000 0.000000 -0.380952 -0.233318 0.103609 -0.039567 0.011222 0.000000 0.000000 -0.166212 -0.064712 0.036224 -0.014372 0.003945 0.000000 0.000000 -0.009898 0.573333 -0.416773 0.173430 -0.049167 0.000000 0.000000 0.000788 0.530545 -0.488493 0.216310 -0.063469 0.000000 0.000000 -0.000211 0.067156 0.650445 -0.384940 0.120923 0.000000 0.000000 0.000240 -0.026172 0.580791 -0.636230 0.195916 0.000000 0.000000 -0.000146 0.014517 0.080693 0.116718 -0.020340 0.000000 0.000000 0.000057 -0.005704 0.006858 0.798833 -0.408291 0.000000 0.000000 -0.000020 0.001831 0.000114 0.433721 -0.292392 1.000000 0.000000 0.000004 -0.000388 -0.000001 0.006674 0.874232 0.000000 0.000000 -0.000002 0.000155 -0.000037 -0.008294 0.329513 0.000000 1.000000 13 6 4271.1765 1013.3501 327.97906 124.97249 52.676555 23.613474 9.8279363 4.2470841 1.6539778 0.7124577 0.2757173 0.1070000 0.0413000 0.004145 -0.001788 0.000618 0.000000 0.000000 0.000000 0.023857 -0.010355 0.003581 0.000000 0.000000 0.000000 0.101535 -0.045803 0.015951 0.000000 0.000000 0.000000 0.279200 -0.131357 0.046001 0.000000 0.000000 0.000000 0.434807 -0.224723 0.080213 0.000000 0.000000 0.000000 0.296150 -0.069362 0.017584 0.000000 0.000000 0.000000 0.053062 0.445970 -0.205500 0.000000 0.000000 0.000000 -0.003068 0.571805 -0.301407 0.000000 0.000000 0.000000 0.002124 0.120880 0.207333 0.000000 0.000000 0.000000 -0.001161 -0.010939 0.666848 0.000000 0.000000 0.000000 0.000543 0.005339 0.297671 1.000000 0.000000 0.000000 -0.000254 -0.002301 0.005003 0.000000 1.000000 0.000000 0.000080 0.000719 0.005054 0.000000 0.000000 1.000000 9 4 144.05409 42.117280 15.823177 6.5072003 2.7336987 0.9784641 0.3501642 0.1167122 0.0389000 0.026200 -0.005566 0.000000 0.000000 0.145549 -0.031875 0.000000 0.000000 0.353158 -0.075105 0.000000 0.000000 0.444590 -0.094714 0.000000 0.000000 0.260399 0.015514 0.000000 0.000000 0.036951 0.296305 0.000000 0.000000 -0.002970 0.471548 0.000000 0.000000 0.001354 0.401373 1.000000 0.000000 -0.000421 0.084696 0.000000 1.000000 2 2 0.8000000 0.2000000 1.000000 0.000000 0.000000 1.000000 ************************************************************************ /Nb.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. 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Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *Nb.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. *Relativistic basis set ************************************************************************ a 41 17 7 508254.40 78023.239 18146.384 5312.5514 1827.8845 700.01722 288.82729 127.00212 47.257989 20.900600 6.9626339 3.4890801 1.8633746 0.8397613 0.3772728 0.0761792 0.0300735 -0.002830 -0.000940 0.000395 -0.000152 0.000042 0.000000 0.000000 -0.008563 -0.002862 0.001204 -0.000464 0.000127 0.000000 0.000000 -0.025736 -0.008766 0.003684 -0.001420 0.000390 0.000000 0.000000 -0.070943 -0.024715 0.010490 -0.004049 0.001111 0.000000 0.000000 -0.173755 -0.065752 0.027896 -0.010771 0.002965 0.000000 0.000000 -0.333507 -0.143064 0.063082 -0.024514 0.006721 0.000000 0.000000 -0.378627 -0.232654 0.104277 -0.040677 0.011260 0.000000 0.000000 -0.165411 -0.064682 0.035980 -0.014550 0.003862 0.000000 0.000000 -0.012709 0.562527 -0.411314 0.175007 -0.048294 0.000000 0.000000 0.002214 0.537175 -0.499578 0.226628 -0.065083 0.000000 0.000000 -0.001310 0.073951 0.622876 -0.378453 0.117454 0.000000 0.000000 0.001416 -0.029898 0.591554 -0.649372 0.192063 0.000000 0.000000 -0.000915 0.015862 0.100132 0.087192 -0.005430 0.000000 0.000000 0.000376 -0.005952 0.005232 0.839076 -0.425970 0.000000 0.000000 -0.000124 0.001825 0.000751 0.416400 -0.251969 1.000000 0.000000 0.000027 -0.000404 -0.000108 0.004931 0.831085 0.000000 0.000000 -0.000011 0.000164 0.000017 -0.005908 0.354754 0.000000 1.000000 13 6 4559.1668 1063.0662 343.15861 131.77572 55.608872 24.71073110.1380620 4.4546940 1.8328049 0.7947154 0.3043159 0.1165000 0.0446000 0.004199 -0.001831 0.000651 0.000000 0.000000 0.000000 0.024480 -0.010721 0.003813 0.000000 0.000000 0.000000 0.102528 -0.046823 0.016770 0.000000 0.000000 0.000000 0.278101 -0.131880 0.047514 0.000000 0.000000 0.000000 0.437737 -0.229752 0.084380 0.000000 0.000000 0.000000 0.296190 -0.061377 0.014417 0.000000 0.000000 0.000000 0.049642 0.468007 -0.224785 0.000000 0.000000 0.000000 -0.003311 0.548038 -0.301150 0.000000 0.000000 0.000000 0.002089 0.112696 0.217077 0.000000 0.000000 0.000000 -0.001064 -0.005764 0.670282 0.000000 0.000000 0.000000 0.000466 0.003227 0.297433 1.000000 0.000000 0.000000 -0.000215 -0.001315 0.001009 0.000000 1.000000 0.000000 0.000068 0.000412 0.005816 0.000000 0.000000 1.000000 9 4 157.63758 46.377543 17.462349 7.1496748 3.0238555 1.1601931 0.4209295 0.1319146 0.0413000 0.025078 -0.006012 0.000000 0.000000 0.140176 -0.034475 0.000000 0.000000 0.350623 -0.084687 0.000000 0.000000 0.451178 -0.106102 0.000000 0.000000 0.257273 0.013484 0.000000 0.000000 0.037188 0.309132 0.000000 0.000000 -0.001353 0.506995 0.000000 0.000000 0.000722 0.375374 1.000000 0.000000 -0.000208 0.049913 0.000000 1.000000 2 2 0.8000000 0.2000000 1.000000 0.000000 0.000000 1.000000 ************************************************************************ /Mo.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. 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Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *Mo.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. *Relativistic basis set ************************************************************************ a 42 17 7 564811.58 84340.172 19223.887 5640.4270 1935.0108 736.03701 304.54661 134.49152 50.361750 22.461279 7.7112170 3.9263438 1.8287531 0.8913898 0.3949647 0.0848978 0.0323622 -0.002825 -0.000942 0.000398 -0.000156 0.000041 0.000000 0.000000 -0.008757 -0.002940 0.001245 -0.000488 0.000129 0.000000 0.000000 -0.026157 -0.008948 0.003789 -0.001486 0.000394 0.000000 0.000000 -0.070749 -0.024760 0.010576 -0.004154 0.001100 0.000000 0.000000 -0.174696 -0.066369 0.028394 -0.011157 0.002959 0.000000 0.000000 -0.334230 -0.144079 0.063879 -0.025257 0.006684 0.000000 0.000000 -0.375612 -0.231212 0.104728 -0.041598 0.011082 0.000000 0.000000 -0.166954 -0.066434 0.036186 -0.014851 0.003851 0.000000 0.000000 -0.012975 0.552201 -0.404126 0.175163 -0.046768 0.000000 0.000000 0.002117 0.542606 -0.513822 0.238007 -0.065543 0.000000 0.000000 -0.001148 0.080013 0.558803 -0.344736 0.101722 0.000000 0.000000 0.001063 -0.027590 0.656457 -0.685569 0.203099 0.000000 0.000000 -0.000658 0.013986 0.111213 0.092050 -0.020637 0.000000 0.000000 0.000337 -0.006767 -0.005595 0.863829 -0.409928 0.000000 0.000000 -0.000107 0.002023 0.002980 0.376604 -0.234583 1.000000 0.000000 0.000024 -0.000458 -0.000513 0.004043 0.734792 0.000000 0.000000 -0.000010 0.000177 0.000181 -0.004126 0.451714 0.000000 1.000000 13 6 4706.3308 1104.2933 361.17122 139.14298 58.356511 25.82138910.7184750 4.7732916 2.0262457 0.8676464 0.3420828 0.1349000 0.0532000 0.004406 -0.001939 0.000705 0.000000 0.000000 0.000000 0.024942 -0.011034 0.004014 0.000000 0.000000 0.000000 0.102088 -0.047054 0.017261 0.000000 0.000000 0.000000 0.279233 -0.133854 0.049337 0.000000 0.000000 0.000000 0.442285 -0.233903 0.088110 0.000000 0.000000 0.000000 0.291986 -0.057107 0.012187 0.000000 0.000000 0.000000 0.047467 0.471881 -0.232586 0.000000 0.000000 0.000000 -0.002743 0.540346 -0.310844 0.000000 0.000000 0.000000 0.001754 0.112431 0.231912 0.000000 0.000000 0.000000 -0.000880 -0.003554 0.669082 0.000000 0.000000 0.000000 0.000396 0.002665 0.287035 1.000000 0.000000 0.000000 -0.000187 -0.001059 0.008059 0.000000 1.000000 0.000000 0.000059 0.000331 0.004131 0.000000 0.000000 1.000000 9 4 172.75830 51.005487 19.267661 7.9229414 3.3785846 1.3293987 0.4953180 0.1589567 0.0510000 0.023872 -0.006215 0.000000 0.000000 0.134891 -0.036017 0.000000 0.000000 0.344788 -0.090717 0.000000 0.000000 0.453149 -0.115581 0.000000 0.000000 0.261877 0.011349 0.000000 0.000000 0.038983 0.320897 0.000000 0.000000 -0.001111 0.512320 0.000000 0.000000 0.000593 0.351377 1.000000 0.000000 -0.000193 0.044392 0.000000 1.000000 2 2 0.8000000 0.2000000 1.000000 0.000000 0.000000 1.000000 ************************************************************************ /Tc.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. U. Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *Tc.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. *Relativistic basis set ************************************************************************ a 43 17 7 600968.67 88600.264 20540.939 6011.6383 2042.3890 774.55946 320.84393 142.05931 54.025757 24.068560 8.5619192 4.3922094 1.9025018 0.9188755 0.4062129 0.0942936 0.0349736 -0.002912 -0.000975 0.000415 -0.000165 0.000043 0.000000 0.000000 -0.008954 -0.003019 0.001287 -0.000513 0.000132 0.000000 0.000000 -0.026016 -0.008932 0.003808 -0.001518 0.000392 0.000000 0.000000 -0.071130 -0.025023 0.010756 -0.004295 0.001109 0.000000 0.000000 -0.175647 -0.066912 0.028839 -0.011513 0.002977 0.000000 0.000000 -0.333821 -0.144904 0.064627 -0.025995 0.006714 0.000000 0.000000 -0.374332 -0.229447 0.104811 -0.042255 0.010968 0.000000 0.000000 -0.167593 -0.070818 0.038197 -0.016095 0.004110 0.000000 0.000000 -0.013473 0.539994 -0.394881 0.174612 -0.045581 0.000000 0.000000 0.002115 0.554009 -0.533344 0.250529 -0.067084 0.000000 0.000000 -0.001135 0.080781 0.498923 -0.305265 0.087099 0.000000 0.000000 0.000956 -0.021501 0.711579 -0.737952 0.216667 0.000000 0.000000 -0.000549 0.009588 0.127758 0.124731 -0.041413 0.000000 0.000000 0.000301 -0.004928 -0.014282 0.892351 -0.407331 0.000000 0.000000 -0.000102 0.001547 0.005308 0.314873 -0.205689 1.000000 0.000000 0.000024 -0.000371 -0.001058 0.004719 0.670454 0.000000 0.000000 -0.000009 0.000135 0.000380 -0.003291 0.515974 0.000000 1.000000 13 6 4763.8664 1153.2828 381.59894 146.32863 61.119775 27.090821 11.960775 5.4577267 2.3746029 1.0277545 0.3973802 0.1536000 0.0594000 0.004668 0.002069 0.000769 0.000000 0.000000 0.000000 0.024915 0.011152 0.004148 0.000000 0.000000 0.000000 0.101952 0.047247 0.017703 0.000000 0.000000 0.000000 0.281885 0.137172 0.051740 0.000000 0.000000 0.000000 0.444462 0.234396 0.090122 0.000000 0.000000 0.000000 0.285896 0.063575 0.015281 0.000000 0.000000 0.000000 0.046228 -0.431963 -0.217399 0.000000 0.000000 0.000000 0.000511 -0.557580 -0.329307 0.000000 0.000000 0.000000 0.000307 -0.140615 0.170571 0.000000 0.000000 0.000000 -0.000121 0.003185 0.681837 0.000000 0.000000 0.000000 0.000019 -0.003208 0.326463 1.000000 0.000000 0.000000 -0.000013 0.001269 0.006439 0.000000 1.000000 0.000000 0.000003 -0.000404 0.005674 0.000000 0.000000 1.000000 9 4 188.85753 55.900549 20.995532 8.6920652 3.7865863 1.5703613 0.6088450 0.2077569 0.0709000 0.022647 -0.006247 0.000000 0.000000 0.130911 -0.036934 0.000000 0.000000 0.343019 -0.095985 0.000000 0.000000 0.449483 -0.120463 0.000000 0.000000 0.263779 0.004104 0.000000 0.000000 0.043786 0.306460 0.000000 0.000000 -0.000206 0.493842 0.000000 0.000000 0.000603 0.357409 1.000000 0.000000 -0.000135 0.076019 0.000000 1.000000 2 2 0.8000000 0.2000000 1.000000 0.000000 0.000000 1.000000 ************************************************************************ /Ru.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. U. Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *Ru.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. *Relativistic basis set ************************************************************************ a 44 17 7 615367.62 94409.177 21987.091 6390.4266 2154.8015 815.70030 338.18301 149.50385 57.491285 25.654515 9.3493288 4.6821127 1.8405177 0.9336715 0.4130479 0.1012731 0.0367755 -0.003029 -0.001019 -0.000436 0.000176 0.000044 0.000000 0.000000 -0.008940 -0.003027 -0.001298 0.000525 0.000131 0.000000 0.000000 -0.026142 -0.009010 -0.003866 0.001563 0.000391 0.000000 0.000000 -0.071470 -0.025262 -0.010921 0.004421 0.001105 0.000000 0.000000 -0.176289 -0.067393 -0.029259 0.011852 0.002966 0.000000 0.000000 -0.332733 -0.145145 -0.065060 0.026515 0.006629 0.000000 0.000000 -0.374020 -0.228735 -0.105450 0.043208 0.010853 0.000000 0.000000 -0.168673 -0.073364 -0.038961 0.016441 0.004065 0.000000 0.000000 -0.013333 0.532111 0.389008 -0.174073 -0.043996 0.000000 0.000000 0.001820 0.560196 0.548645 -0.263675 -0.068337 0.000000 0.000000 -0.000865 0.081892 -0.478136 0.303763 0.083760 0.000000 0.000000 0.000665 -0.017813 -0.755520 0.772674 0.220866 0.000000 0.000000 -0.000390 0.008088 -0.114836 -0.222710 -0.079696 0.000000 0.000000 0.000244 -0.004835 0.019762 -0.865165 -0.384312 0.000000 0.000000 -0.000083 0.001524 -0.006055 -0.264729 -0.177400 1.000000 0.000000 0.000020 -0.000371 0.001191 -0.002862 0.624740 0.000000 0.000000 -0.000007 0.000129 -0.000410 0.001749 0.557416 0.000000 1.000000 13 6 4964.2720 1219.4814 401.99193 153.22816 64.092077 28.589423 12.658782 5.7501607 2.4779020 1.0817720 0.4203750 0.1634000 0.0635000 0.004773 0.002133 0.000807 0.000000 0.000000 0.000000 0.024800 0.011199 0.004244 0.000000 0.000000 0.000000 0.102849 0.048044 0.018329 0.000000 0.000000 0.000000 0.284366 0.139763 0.053762 0.000000 0.000000 0.000000 0.442593 0.235150 0.092019 0.000000 0.000000 0.000000 0.283725 0.063361 0.015636 0.000000 0.000000 0.000000 0.047221 -0.438620 -0.227803 0.000000 0.000000 0.000000 0.000004 -0.561012 -0.336507 0.000000 0.000000 0.000000 0.000546 -0.130641 0.205517 0.000000 0.000000 0.000000 -0.000270 0.003265 0.679785 0.000000 0.000000 0.000000 0.000085 -0.002946 0.304781 1.000000 0.000000 0.000000 -0.000044 0.001114 0.004434 0.000000 1.000000 0.000000 0.000013 -0.000352 0.005391 0.000000 0.000000 1.000000 9 4 206.11199 61.040573 23.141487 9.5597344 4.0874066 1.6811377 0.6628733 0.2302877 0.0800000 0.021675 -0.006265 0.000000 0.000000 0.125658 -0.037233 0.000000 0.000000 0.334216 -0.098092 0.000000 0.000000 0.459387 -0.130080 0.000000 0.000000 0.270011 0.010098 0.000000 0.000000 0.039249 0.327546 0.000000 0.000000 0.000699 0.486082 0.000000 0.000000 0.000296 0.339643 1.000000 0.000000 0.000013 0.071709 0.000000 1.000000 2 2 0.8000000 0.2000000 1.000000 0.000000 0.000000 1.000000 ************************************************************************ /Rh.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. 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Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *Rh.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. *Relativistic basis set ************************************************************************ a 45 17 7 666938.46 101663.95 23507.471 6770.9733 2274.1640 860.12987 356.22922 157.23074 60.823076 27.200755 9.9950277 5.0587150 2.0451786 1.0271646 0.4537890 0.1073217 0.0386400 -0.003058 -0.001032 0.000445 0.000182 0.000044 0.000000 0.000000 -0.009017 -0.003065 0.001322 0.000541 0.000131 0.000000 0.000000 -0.026348 -0.009116 0.003935 0.001610 0.000389 0.000000 0.000000 -0.071916 -0.025534 0.011103 0.004550 0.001098 0.000000 0.000000 -0.176115 -0.067583 0.029525 0.012109 0.002927 0.000000 0.000000 -0.331738 -0.145245 0.065476 0.027021 0.006525 0.000000 0.000000 -0.374341 -0.228697 0.106136 0.044036 0.010681 0.000000 0.000000 -0.169618 -0.074590 0.039580 0.016922 0.004048 0.000000 0.000000 -0.013408 0.527590 -0.387935 -0.176076 -0.043012 0.000000 0.000000 0.001738 0.563044 -0.555352 -0.270805 -0.067777 0.000000 0.000000 -0.000828 0.084832 0.463758 0.299351 0.079753 0.000000 0.000000 0.000646 -0.018659 0.763232 0.791217 0.218996 0.000000 0.000000 -0.000370 0.008266 0.122071 -0.203102 -0.073232 0.000000 0.000000 0.000221 -0.004717 -0.018085 -0.877035 -0.365660 0.000000 0.000000 -0.000074 0.001454 0.005696 -0.275555 -0.180067 1.000000 0.000000 0.000017 -0.000342 -0.001065 -0.004194 0.579004 0.000000 0.000000 -0.000006 0.000122 0.000376 0.001372 0.594058 0.000000 1.000000 13 6 5411.7578 1296.6564 420.90869 160.23018 67.515001 30.400995 13.622169 6.2537290 2.7461248 1.1965637 0.4643507 0.1190000 0.0387000 0.004683 -0.002109 0.000811 0.000000 0.000000 0.000000 0.025017 -0.011389 0.004386 0.000000 0.000000 0.000000 0.104425 -0.049167 0.019068 0.000000 0.000000 0.000000 0.284794 -0.141264 0.055240 0.000000 0.000000 0.000000 0.437904 -0.234326 0.093282 0.000000 0.000000 0.000000 0.283775 -0.067286 0.017416 0.000000 0.000000 0.000000 0.049683 0.427061 -0.226227 0.000000 0.000000 0.000000 0.000034 0.564721 -0.347125 0.000000 0.000000 0.000000 0.000582 0.138942 0.192188 0.000000 0.000000 0.000000 -0.000278 -0.001322 0.685593 0.000000 0.000000 0.000000 0.000060 0.002067 0.312400 1.000000 0.000000 0.000000 -0.000023 -0.000456 0.009972 0.000000 1.000000 0.000000 0.000008 0.000167 -0.000006 0.000000 0.000000 1.000000 9 4 224.17203 66.353851 25.11933010.3739750 4.4478314 1.8266017 0.7142059 0.2461368 0.0762000 0.020725 -0.006235 0.000000 0.000000 0.122007 -0.037639 0.000000 0.000000 0.331475 -0.101431 0.000000 0.000000 0.461981 -0.136418 0.000000 0.000000 0.272146 0.011766 0.000000 0.000000 0.039412 0.345187 0.000000 0.000000 0.000634 0.489795 0.000000 0.000000 0.000442 0.328177 1.000000 0.000000 0.000008 0.059611 0.000000 1.000000 2 2 0.8000000 0.2000000 1.000000 0.000000 0.000000 1.000000 ************************************************************************ /Pd.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f. 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U. Wahlgren Knut Faegri, University of Oslo. ************************************************************************ *U.Raf-r.Wahlgren.24s19p14d11f.9s8p7d5f. *Relativistic basis set ************************************************************************ a 92 24 9 20937546. 4399173.9 1188162.8 375430.04 132390.27 50702.255 20722.029 8928.2274 4018.3294 1874.6662 896.00546 413.80968 214.61136 110.58599 52.140838 27.905519 12.810718 7.0476135 2.9255957 1.5568598 0.6703872 0.3200485 0.0626801 0.0267551 -0.004010 0.001663 -0.000812 -0.000421 0.000208 0.000092 0.000027 0.0 0.0 -0.005970 0.002487 -0.001215 -0.000631 0.000312 0.000138 0.000041 0.0 0.0 -0.014049 0.005879 -0.002874 -0.001492 0.000738 0.000326 0.000096 0.0 0.0 -0.023937 0.010128 -0.004964 -0.002579 0.001276 0.000564 0.000166 0.0 0.0 -0.044858 0.019244 -0.009445 -0.004910 0.002429 0.001073 0.000316 0.0 0.0 -0.075203 0.033171 -0.016396 -0.008531 0.004227 0.001868 0.000550 0.0 0.0 -0.127775 0.058373 -0.028920 -0.015082 0.007459 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6.0167170 2.8100318 1.2365305 0.3943750 0.1209164 0.0400000 0.002981 -0.001679 -0.000741 -0.000220 0.000000 0.000000 0.000000 0.017733 -0.010045 -0.004422 -0.001321 0.000000 0.000000 0.000000 0.074866 -0.043246 -0.019204 -0.005696 0.000000 0.000000 0.000000 0.216360 -0.126780 -0.056199 -0.016837 0.000000 0.000000 0.000000 0.391358 -0.226044 -0.100674 -0.029701 0.000000 0.000000 0.000000 0.370034 -0.129146 -0.043996 -0.013264 0.000000 0.000000 0.000000 0.133974 0.307281 0.186511 0.060084 0.000000 0.000000 0.000000 0.009042 0.560054 0.330088 0.097804 0.000000 0.000000 0.000000 0.001355 0.255042 -0.080849 -0.030757 0.000000 0.000000 0.000000 -0.000548 0.021889 -0.613373 -0.260355 0.000000 0.000000 0.000000 0.000202 0.000212 -0.419753 -0.053130 1.000000 0.000000 0.000000 -0.000064 -0.000143 -0.044492 0.569363 0.000000 0.000000 0.000000 0.000023 0.000034 0.006727 0.547169 0.000000 1.000000 0.000000 -0.000009 -0.000017 -0.001889 0.064276 0.000000 0.000000 1.000000 11 5 634.16589 221.53708 95.048353 44.518096 21.679698 10.633304 5.0959938 2.2294102 0.9128159 0.3288707 0.1000000 0.002777 -0.000830 0.000000 0.000000 0.000000 0.021157 -0.006373 0.000000 0.000000 0.000000 0.088577 -0.026666 0.000000 0.000000 0.000000 0.233368 -0.070320 0.000000 0.000000 0.000000 0.377776 -0.105311 0.000000 0.000000 0.000000 0.367624 -0.073389 0.000000 0.000000 0.000000 0.174315 0.121651 0.000000 0.000000 0.000000 0.023897 0.377949 0.000000 0.000000 0.000000 -0.000498 0.455428 1.000000 0.000000 0.000000 0.000302 0.303942 0.000000 1.000000 0.000000 -0.000065 0.072336 0.000000 0.000000 1.000000 *********************************************************************** ergo-3.8/basis/Turbomole-TZVPP0000644000175000017500000023666713427502153013204 00000000000000$ Basis =Ahlrichs TZVPP $ $ Supported Elements $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (2p,1d) $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 1.40700000 1.00000000 0.00000000 0.38800000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.05700000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 3.04400000 1.00000000 0.00000000 0.75800000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.96500000 1.00000000 a 3 $ LITHIUM (11s) -> [5s] $ polariz (3p) -> [3p] $ S-TYPE FUNCTIONS 11 5 0 6269.26280100 0.00020541 0.00000000 0.00000000 0.00000000 0.00000000 940.31612430 0.00159166 0.00000000 0.00000000 0.00000000 0.00000000 214.22107530 0.00828698 0.00000000 0.00000000 0.00000000 0.00000000 60.75984018 0.03385637 0.00000000 0.00000000 0.00000000 0.00000000 19.91515203 0.11103226 0.00000000 0.00000000 0.00000000 0.00000000 7.31715098 0.27449383 0.00000000 0.00000000 0.00000000 0.00000000 2.97246742 0.00000000 0.23792456 0.00000000 0.00000000 0.00000000 1.26398523 0.00000000 0.30765412 0.00000000 0.00000000 0.00000000 0.51427490 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07703089 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02893890 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 0.40 1.00000000 0.00000000 0.00000000 0.06 0.00000000 1.00000000 0.00000000 3.327 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (11s) -> [5s] $ polariz (4p) -> [3p] $ S-TYPE FUNCTIONS 11 5 0 4700.23656300 0.00023584 0.00000000 0.00000000 0.00000000 0.00000000 704.82845620 0.00182438 0.00000000 0.00000000 0.00000000 0.00000000 160.43110480 0.00939661 0.00000000 0.00000000 0.00000000 0.00000000 45.42534734 0.03690892 0.00000000 0.00000000 0.00000000 0.00000000 14.79833412 0.10897561 0.00000000 0.00000000 0.00000000 0.00000000 5.35124525 0.21694285 0.00000000 0.00000000 0.00000000 0.00000000 2.15420448 0.00000000 0.44695409 0.00000000 0.00000000 0.00000000 0.93363744 0.00000000 0.20866986 0.00000000 0.00000000 0.00000000 0.18791433 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.74648268 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265048 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 3.63169171 -0.02903400 0.00000000 0.00000000 0.71695694 0.00000000 -0.16877854 0.00000000 0.19541933 0.00000000 -0.51403420 0.00000000 0.06051546 0.00000000 0.00000000 1.00000000 a 5 $ BORON (11s,6p) -> [5s,3p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 11 5 0 8564.86606900 0.00022837 0.00000000 0.00000000 0.00000000 0.00000000 1284.15162600 0.00176826 0.00000000 0.00000000 0.00000000 0.00000000 292.27871600 0.00914071 0.00000000 0.00000000 0.00000000 0.00000000 82.77546918 0.03634264 0.00000000 0.00000000 0.00000000 0.00000000 27.01793927 0.11063458 0.00000000 0.00000000 0.00000000 0.00000000 9.81496197 0.23367344 0.00000000 0.00000000 0.00000000 0.00000000 3.93185591 0.00000000 0.41818778 0.00000000 0.00000000 0.00000000 1.65955997 0.00000000 0.22325474 0.00000000 0.00000000 0.00000000 0.35762965 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14246278 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06056059 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.45387580 0.00502656 0.00000000 0.00000000 5.10450583 0.03280174 0.00000000 0.00000000 1.49860813 0.13151231 0.00000000 0.00000000 0.50927831 0.33197168 0.00000000 0.00000000 0.18147078 0.00000000 1.00000000 0.00000000 0.06462189 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.66100000 1.00000000 0.00000000 0.19900000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.49000000 1.00000000 a 6 $ CARBON (11s,6p) -> [5s,3p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 11 5 0 13575.34968 0.00022246 0.00000000 0.00000000 0.00000000 0.00000000 2035.23336800 0.00172327 0.00000000 0.00000000 0.00000000 0.00000000 463.22562360 0.00892557 0.00000000 0.00000000 0.00000000 0.00000000 131.20019600 0.03572798 0.00000000 0.00000000 0.00000000 0.00000000 42.85301589 0.11076260 0.00000000 0.00000000 0.00000000 0.00000000 15.58418577 0.24295628 0.00000000 0.00000000 0.00000000 0.00000000 6.20671385 0.00000000 0.41440263 0.00000000 0.00000000 0.00000000 2.57648965 0.00000000 0.23744969 0.00000000 0.00000000 0.00000000 0.57696339 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22972831 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09516444 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.69723224 0.00533337 0.00000000 0.00000000 7.95826228 0.03586411 0.00000000 0.00000000 2.37808269 0.14215873 0.00000000 0.00000000 0.81433208 0.34270472 0.00000000 0.00000000 0.28887547 0.00000000 1.00000000 0.00000000 0.10056824 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.09700000 1.00000000 0.00000000 0.31800000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.76100000 1.00000000 a 7 $ NITROGEN (11s,6p) -> [5s,3p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 11 5 0 19730.80065 0.00021888 0.00000000 0.00000000 0.00000000 0.00000000 2957.89587500 0.00169607 0.00000000 0.00000000 0.00000000 0.00000000 673.22133600 0.00879546 0.00000000 0.00000000 0.00000000 0.00000000 190.68249490 0.03535938 0.00000000 0.00000000 0.00000000 0.00000000 62.29544190 0.11095789 0.00000000 0.00000000 0.00000000 0.00000000 22.65416118 0.24982973 0.00000000 0.00000000 0.00000000 0.00000000 8.97914774 0.00000000 0.40623896 0.00000000 0.00000000 0.00000000 3.68630024 0.00000000 0.24338217 0.00000000 0.00000000 0.00000000 0.84660077 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33647134 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13647654 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.20038051 0.00555524 0.00000000 0.00000000 11.34679054 0.03805238 0.00000000 0.00000000 3.42739724 0.14953671 0.00000000 0.00000000 1.17855251 0.34949305 0.00000000 0.00000000 0.41642205 0.00000000 1.00000000 0.00000000 0.14260826 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.65400000 1.00000000 0.00000000 0.46900000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.09300000 1.00000000 a 8 $ OXYGEN (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 27032.38263 0.00021726 0.00000000 0.00000000 0.00000000 0.00000000 4052.38713900 0.00168387 0.00000000 0.00000000 0.00000000 0.00000000 922.32722710 0.00873956 0.00000000 0.00000000 0.00000000 0.00000000 261.24070990 0.03523997 0.00000000 0.00000000 0.00000000 0.00000000 85.35464135 0.11153519 0.00000000 0.00000000 0.00000000 0.00000000 31.03503524 0.25588954 0.00000000 0.00000000 0.00000000 0.00000000 12.26086073 0.00000000 0.39768731 0.00000000 0.00000000 0.00000000 4.99870760 0.00000000 0.24627849 0.00000000 0.00000000 0.00000000 1.17031082 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.46474741 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.18504536 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.27495480 0.00606851 0.00000000 0.00000000 14.62704938 0.04191258 0.00000000 0.00000000 4.45012235 0.16153841 0.00000000 0.00000000 1.52757996 0.35706951 0.00000000 0.00000000 0.52935118 0.00000000 1.00000000 0.00000000 0.17478421 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.31400000 1.00000000 0.00000000 0.64500000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.42800000 1.00000000 a 9 $ FLUORINE (11s,6p) -> [5s,3p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 11 5 0 35479.10044 0.00021545 0.00000000 0.00000000 0.00000000 0.00000000 5318.47289800 0.00167007 0.00000000 0.00000000 0.00000000 0.00000000 1210.48109800 0.00867332 0.00000000 0.00000000 0.00000000 0.00000000 342.85518140 0.03504993 0.00000000 0.00000000 0.00000000 0.00000000 112.01943180 0.11165320 0.00000000 0.00000000 0.00000000 0.00000000 40.71474025 0.25988507 0.00000000 0.00000000 0.00000000 0.00000000 16.03967811 0.00000000 0.39422967 0.00000000 0.00000000 0.00000000 6.50381867 0.00000000 0.24998239 0.00000000 0.00000000 0.00000000 1.54404775 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.61223453 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.24027980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.23390048 0.00636860 0.00000000 0.00000000 18.59401074 0.04430314 0.00000000 0.00000000 5.68679026 0.16867249 0.00000000 0.00000000 1.95110063 0.36166346 0.00000000 0.00000000 0.66970211 0.00000000 1.00000000 0.00000000 0.21651300 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 3.10700000 1.00000000 0.00000000 0.85500000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.91700000 1.00000000 a 10 $ NEON (11s,6p) -> [5s,3p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 11 5 0 45069.46402 0.00021687 0.00000000 0.00000000 0.00000000 0.00000000 6755.97686600 0.00168127 0.00000000 0.00000000 0.00000000 0.00000000 1537.65028600 0.00873561 0.00000000 0.00000000 0.00000000 0.00000000 435.51697670 0.03536127 0.00000000 0.00000000 0.00000000 0.00000000 142.28655640 0.11321521 0.00000000 0.00000000 0.00000000 0.00000000 51.69215380 0.26654653 0.00000000 0.00000000 0.00000000 0.00000000 20.31587049 0.00000000 0.39631960 0.00000000 0.00000000 0.00000000 8.20219426 0.00000000 0.25582811 0.00000000 0.00000000 0.00000000 1.96812763 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.77904756 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.30229502 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.78299603 0.00655692 0.00000000 0.00000000 23.17612410 0.04588801 0.00000000 0.00000000 7.11639459 0.17331288 0.00000000 0.00000000 2.44187114 0.36475268 0.00000000 0.00000000 0.83389606 0.00000000 1.00000000 0.00000000 0.26607311 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.01400000 1.00000000 0.00000000 1.09600000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.54400000 1.00000000 a 11 $ SODIUM (14s,6p) -> [5s,2p] $ polariz (2p,1d) -> [2p,1d] $ S-TYPE FUNCTIONS 14 5 0 26041.10993 0.00061806 0.00000000 0.00000000 0.00000000 0.00000000 3906.12685500 0.00477486 0.00000000 0.00000000 0.00000000 0.00000000 888.97454990 0.02447168 0.00000000 0.00000000 0.00000000 0.00000000 251.45497960 0.09475539 0.00000000 0.00000000 0.00000000 0.00000000 81.65014351 0.26867497 0.00000000 0.00000000 0.00000000 0.00000000 28.90415840 0.47925475 0.00000000 0.00000000 0.00000000 0.00000000 10.62578293 0.33248591 0.00000000 0.00000000 0.00000000 0.00000000 53.76941018 0.00000000 0.01952773 0.00000000 0.00000000 0.00000000 16.30824302 0.00000000 0.09264801 0.00000000 0.00000000 0.00000000 2.37303841 0.00000000 -0.39938670 0.00000000 0.00000000 0.00000000 0.95730773 0.00000000 0.00000000 1.64285954 0.00000000 0.00000000 0.40806461 0.00000000 0.00000000 0.55692597 0.00000000 0.00000000 0.04996758 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01926862 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 138.07979990 0.00579519 0.00000000 0.00000000 0.00000000 32.23270039 0.04162085 0.00000000 0.00000000 0.00000000 9.98160754 0.16281917 0.00000000 0.00000000 0.00000000 3.48220339 0.36011785 0.00000000 0.00000000 0.00000000 1.22991346 0.44858980 0.00000000 0.00000000 0.00000000 0.41743959 0.00000000 1.00000000 0.00000000 0.00000000 0.030 0.00000000 0.00000000 1.00000000 0.00000000 0.091 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.609 1.00 a 12 $ MAGNESIUM (14s,6p) -> [5s,2p] $ polariz (2p,1d) -> [2p,1d] $ S-TYPE FUNCTIONS 14 5 0 31438.34955 0.00060912 0.00000000 0.00000000 0.00000000 0.00000000 4715.51533500 0.00470662 0.00000000 0.00000000 0.00000000 0.00000000 1073.16292500 0.02413582 0.00000000 0.00000000 0.00000000 0.00000000 303.57238770 0.09362896 0.00000000 0.00000000 0.00000000 0.00000000 98.62625104 0.26646742 0.00000000 0.00000000 0.00000000 0.00000000 34.94380842 0.47890930 0.00000000 0.00000000 0.00000000 0.00000000 12.85978520 0.33698490 0.00000000 0.00000000 0.00000000 0.00000000 64.87691300 0.00000000 0.01918089 0.00000000 0.00000000 0.00000000 19.72552078 0.00000000 0.09091370 0.00000000 0.00000000 0.00000000 2.89518043 0.00000000 -0.39563756 0.00000000 0.00000000 0.00000000 1.19604547 0.00000000 0.00000000 1.68276034 0.00000000 0.00000000 0.54329451 0.00000000 0.00000000 0.52141092 0.00000000 0.00000000 0.10099104 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03686573 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 179.87189610 0.00537995 0.00000000 0.00000000 0.00000000 42.12006938 0.03931801 0.00000000 0.00000000 0.00000000 13.12050303 0.15740129 0.00000000 0.00000000 0.00000000 4.62575036 0.35919094 0.00000000 0.00000000 0.00000000 1.66952110 0.45533379 0.00000000 0.00000000 0.00000000 0.58551012 0.00000000 1.00000000 0.00000000 0.00000000 0.18914796 0.00000000 0.00000000 1.00000000 0.00000000 0.05376876 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 3.444 1.00 a 13 $ ALUMINUM (14s,9p) -> [5s,4p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 14 5 0 37792.55077 0.00057048 0.00000000 0.00000000 0.00000000 0.00000000 5668.06821700 0.00440930 0.00000000 0.00000000 0.00000000 0.00000000 1289.85828400 0.02263097 0.00000000 0.00000000 0.00000000 0.00000000 364.86596030 0.08802564 0.00000000 0.00000000 0.00000000 0.00000000 118.57631510 0.25223702 0.00000000 0.00000000 0.00000000 0.00000000 42.02486760 0.45960547 0.00000000 0.00000000 0.00000000 0.00000000 15.49950163 0.33277886 0.00000000 0.00000000 0.00000000 0.00000000 75.20802660 0.00000000 0.01925056 0.00000000 0.00000000 0.00000000 23.03140897 0.00000000 0.08790674 0.00000000 0.00000000 0.00000000 3.63487976 0.00000000 -0.34246705 0.00000000 0.00000000 0.00000000 1.60650500 0.00000000 0.00000000 1.51062661 0.00000000 0.00000000 0.76103395 0.00000000 0.00000000 0.58071016 0.00000000 0.00000000 0.16556709 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06004158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 452.52303190 0.00231108 0.00000000 0.00000000 0.00000000 107.08195050 0.01856864 0.00000000 0.00000000 0.00000000 34.13102125 0.08721624 0.00000000 0.00000000 0.00000000 12.58703743 0.26902102 0.00000000 0.00000000 0.00000000 4.98119197 0.52128324 0.00000000 0.00000000 0.00000000 2.00703509 0.60271687 0.00000000 0.00000000 0.00000000 0.80083714 0.00000000 1.00000000 0.00000000 0.00000000 0.20178927 0.00000000 0.00000000 1.00000000 0.00000000 0.05789555 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.1090000 1.00000000 0.00000000 0.3330000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.2440000 1.00000000 a 14 $ SILICON (14s,9p) -> [5s,4p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 14 5 0 44773.35808 0.00055915 0.00000000 0.00000000 0.00000000 0.00000000 6717.19921000 0.00432060 0.00000000 0.00000000 0.00000000 0.00000000 1528.89603200 0.02218710 0.00000000 0.00000000 0.00000000 0.00000000 432.54746590 0.08648925 0.00000000 0.00000000 0.00000000 0.00000000 140.61505230 0.24939890 0.00000000 0.00000000 0.00000000 0.00000000 49.85763672 0.46017197 0.00000000 0.00000000 0.00000000 0.00000000 18.43497489 0.34250237 0.00000000 0.00000000 0.00000000 0.00000000 86.53388611 0.00000000 0.02130006 0.00000000 0.00000000 0.00000000 26.62460685 0.00000000 0.09467614 0.00000000 0.00000000 0.00000000 4.49530572 0.00000000 -0.32616265 0.00000000 0.00000000 0.00000000 2.10350457 0.00000000 0.00000000 1.39808039 0.00000000 0.00000000 1.01060949 0.00000000 0.00000000 0.63865787 0.00000000 0.00000000 0.23701751 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08570341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 394.47503630 0.00262857 0.00000000 0.00000000 0.00000000 93.13768310 0.02055626 0.00000000 0.00000000 0.00000000 29.51960874 0.09207026 0.00000000 0.00000000 0.00000000 10.78166379 0.25565890 0.00000000 0.00000000 0.00000000 4.16265748 0.42111707 0.00000000 0.00000000 0.00000000 1.62479730 0.34401746 0.00000000 0.00000000 0.00000000 0.54306660 0.00000000 1.00000000 0.00000000 0.00000000 0.20582074 0.00000000 0.00000000 1.00000000 0.00000000 0.07005349 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.1590000 1.00000000 0.00000000 0.4810000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.3360000 1.00000000 a 15 $ PHOSPHORUS (14s,9p) -> [5s,4p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 14 5 0 52426.99923 0.00055207 0.00000000 0.00000000 0.00000000 0.00000000 7863.26605500 0.00426786 0.00000000 0.00000000 0.00000000 0.00000000 1789.52273300 0.02193153 0.00000000 0.00000000 0.00000000 0.00000000 506.27300160 0.08566717 0.00000000 0.00000000 0.00000000 0.00000000 164.60698550 0.24840687 0.00000000 0.00000000 0.00000000 0.00000000 58.39191872 0.46336754 0.00000000 0.00000000 0.00000000 0.00000000 21.64366320 0.35350558 0.00000000 0.00000000 0.00000000 0.00000000 99.01383762 0.00000000 0.02189568 0.00000000 0.00000000 0.00000000 30.55043982 0.00000000 0.09565047 0.00000000 0.00000000 0.00000000 5.45370877 0.00000000 -0.29454270 0.00000000 0.00000000 0.00000000 2.65033626 0.00000000 0.00000000 1.32943812 0.00000000 0.00000000 1.27266889 0.00000000 0.00000000 0.66109396 0.00000000 0.00000000 0.31645005 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11417467 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 472.27219250 0.00257106 0.00000000 0.00000000 0.00000000 111.58882760 0.02025030 0.00000000 0.00000000 0.00000000 35.44593642 0.09158072 0.00000000 0.00000000 0.00000000 12.99077688 0.25749454 0.00000000 0.00000000 0.00000000 5.04862217 0.42862900 0.00000000 0.00000000 0.00000000 1.99340496 0.34359818 0.00000000 0.00000000 0.00000000 0.66527284 0.00000000 1.00000000 0.00000000 0.00000000 0.25516832 0.00000000 0.00000000 1.00000000 0.00000000 0.09035776 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.2160000 1.00000000 0.00000000 0.6520000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.4520000 1.00000000 a 16 $ SULFUR (14s,9p) -> [5s,4p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 14 5 0 60700.92810 0.00054696 0.00000000 0.00000000 0.00000000 0.00000000 9102.61068500 0.00422972 0.00000000 0.00000000 0.00000000 0.00000000 2071.41660100 0.02174782 0.00000000 0.00000000 0.00000000 0.00000000 586.02476820 0.08510005 0.00000000 0.00000000 0.00000000 0.00000000 190.55395020 0.24799128 0.00000000 0.00000000 0.00000000 0.00000000 67.63038426 0.46703640 0.00000000 0.00000000 0.00000000 0.00000000 25.12730691 0.36434588 0.00000000 0.00000000 0.00000000 0.00000000 112.57463010 0.00000000 0.02167004 0.00000000 0.00000000 0.00000000 34.79555422 0.00000000 0.09360230 0.00000000 0.00000000 0.00000000 6.51155562 0.00000000 -0.26068001 0.00000000 0.00000000 0.00000000 3.23990323 0.00000000 0.00000000 1.28420894 0.00000000 0.00000000 1.54771609 0.00000000 0.00000000 0.66036417 0.00000000 0.00000000 0.40541030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14550651 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 564.36716030 0.00247968 0.00000000 0.00000000 0.00000000 133.42624380 0.01967793 0.00000000 0.00000000 0.00000000 42.46827119 0.08998001 0.00000000 0.00000000 0.00000000 15.61652758 0.25705881 0.00000000 0.00000000 0.00000000 6.10939885 0.43515167 0.00000000 0.00000000 0.00000000 2.44041602 0.34883241 0.00000000 0.00000000 0.00000000 0.83882201 0.00000000 1.00000000 0.00000000 0.00000000 0.31288747 0.00000000 0.00000000 1.00000000 0.00000000 0.10770109 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.2690000 1.00000000 0.00000000 0.8190000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.5570000 1.00000000 a 17 $ CHLORINE (14s,9p) -> [5s,4p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 14 5 0 69507.99094 0.00054315 0.00000000 0.00000000 0.00000000 0.00000000 10426.15688 0.00419905 0.00000000 0.00000000 0.00000000 0.00000000 2373.23340600 0.02159214 0.00000000 0.00000000 0.00000000 0.00000000 671.56420070 0.08459885 0.00000000 0.00000000 0.00000000 0.00000000 218.41999790 0.24757250 0.00000000 0.00000000 0.00000000 0.00000000 77.57224971 0.47016930 0.00000000 0.00000000 0.00000000 0.00000000 28.88881528 0.37436371 0.00000000 0.00000000 0.00000000 0.00000000 127.10527180 0.00000000 0.02518217 0.00000000 0.00000000 0.00000000 39.33958296 0.00000000 0.10786112 0.00000000 0.00000000 0.00000000 7.67406800 0.00000000 -0.27408822 0.00000000 0.00000000 0.00000000 3.87456276 0.00000000 0.00000000 1.32138750 0.00000000 0.00000000 1.83858326 0.00000000 0.00000000 0.68636955 0.00000000 0.00000000 0.50229058 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17962723 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 666.50423280 0.00236327 0.00000000 0.00000000 0.00000000 157.64241690 0.01887930 0.00000000 0.00000000 0.00000000 50.26252098 0.08720634 0.00000000 0.00000000 0.00000000 18.53607811 0.25285613 0.00000000 0.00000000 0.00000000 7.29405328 0.43507155 0.00000000 0.00000000 0.00000000 2.94332490 0.35026513 0.00000000 0.00000000 0.00000000 1.04049708 0.00000000 1.00000000 0.00000000 0.00000000 0.38456415 0.00000000 0.00000000 1.00000000 0.00000000 0.13069643 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.0460000 1.00000000 0.00000000 0.3440000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.7060000 1.00000000 a 18 $ ARGON (14s,9p) -> [5s,4p] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 14 5 0 79111.42300 0.00051029 0.00000000 0.00000000 0.00000000 0.00000000 11864.74601 0.00394630 0.00000000 0.00000000 0.00000000 0.00000000 2700.16429700 0.02030707 0.00000000 0.00000000 0.00000000 0.00000000 763.95943480 0.07969183 0.00000000 0.00000000 0.00000000 0.00000000 248.45150560 0.23420624 0.00000000 0.00000000 0.00000000 0.00000000 88.28358100 0.44833849 0.00000000 0.00000000 0.00000000 0.00000000 32.94860707 0.36408167 0.00000000 0.00000000 0.00000000 0.00000000 142.55358000 0.00000000 0.02638741 0.00000000 0.00000000 0.00000000 44.16368801 0.00000000 0.11226434 0.00000000 0.00000000 0.00000000 8.95249950 0.00000000 -0.26178922 0.00000000 0.00000000 0.00000000 4.55469209 0.00000000 0.00000000 1.30024850 0.00000000 0.00000000 2.14440790 0.00000000 0.00000000 0.67197237 0.00000000 0.00000000 0.60708777 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21651432 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 776.77542000 0.00220280 0.00000000 0.00000000 0.00000000 183.80107020 0.01769418 0.00000000 0.00000000 0.00000000 58.69400317 0.08243129 0.00000000 0.00000000 0.00000000 21.70159170 0.24207279 0.00000000 0.00000000 0.00000000 8.58214896 0.42263558 0.00000000 0.00000000 0.00000000 3.49226792 0.34151806 0.00000000 0.00000000 0.00000000 1.26374270 0.00000000 1.00000000 0.00000000 0.00000000 0.46607870 0.00000000 0.00000000 1.00000000 0.00000000 0.15766003 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.4100000 1.00000000 0.00000000 1.2540000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.8900000 1.00000000 a 19 $ POTASSIUM (17s,10p) -> [6s,3p] $ polariz (2p,1d) -> [2p,1d] $ S-TYPE FUNCTIONS 17 6 0 153976.18330 0.00023663 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23082.49767 0.00183429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5253.23447500 0.00953105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1486.95501300 0.03863841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 484.06333730 0.12480769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 173.56653980 0.29278861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.11638146 0.40633426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.33950205 0.20077216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172.87693570 0.00000000 -0.02420096 0.00000000 0.00000000 0.00000000 0.00000000 53.05864906 0.00000000 -0.11553095 0.00000000 0.00000000 0.00000000 0.00000000 7.92127540 0.00000000 0.57455545 0.00000000 0.00000000 0.00000000 0.00000000 3.21088805 0.00000000 0.57023185 0.00000000 0.00000000 0.00000000 0.00000000 4.56620709 0.00000000 0.00000000 -0.22615763 0.00000000 0.00000000 0.00000000 0.70209907 0.00000000 0.00000000 0.75528392 0.00000000 0.00000000 0.00000000 0.28258943 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03580582 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01581921 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 728.18449870 0.00261507 0.00000000 0.00000000 0.00000000 0.00000000 172.13265060 0.02067363 0.00000000 0.00000000 0.00000000 0.00000000 54.82984707 0.09320560 0.00000000 0.00000000 0.00000000 0.00000000 20.16626649 0.25436518 0.00000000 0.00000000 0.00000000 0.00000000 7.86107288 0.39131133 0.00000000 0.00000000 0.00000000 0.00000000 3.11052131 0.22481346 0.00000000 0.00000000 0.00000000 0.00000000 11.75733749 0.00000000 -0.02577729 0.00000000 0.00000000 0.00000000 1.51396174 0.00000000 0.57359429 0.00000000 0.00000000 0.00000000 0.58328592 0.00000000 1.07983200 0.00000000 0.00000000 0.00000000 0.21570478 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.041737 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.015208 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.794 1.0 a 20 $ CALCIUM (17s,10p) -> [6s,3p] $ polariz (2p,1d) -> [2p,1d] $ S-TYPE FUNCTIONS 17 6 0 172517.32680 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25861.51927 0.00180765 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5885.66186700 0.00939438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1665.97300300 0.03810841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.36718150 0.12331204 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194.57803490 0.29004471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.30359764 0.40587151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.57406259 0.20398411 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.20074660 0.00000000 -0.02441976 0.00000000 0.00000000 0.00000000 0.00000000 58.84029988 0.00000000 -0.11547027 0.00000000 0.00000000 0.00000000 0.00000000 8.96425409 0.00000000 0.56356637 0.00000000 0.00000000 0.00000000 0.00000000 3.68569605 0.00000000 0.56709683 0.00000000 0.00000000 0.00000000 0.00000000 5.24642897 0.00000000 0.00000000 -0.22825334 0.00000000 0.00000000 0.00000000 0.84862622 0.00000000 0.00000000 0.72625219 0.00000000 0.00000000 0.00000000 0.36743301 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06682158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02675973 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 836.97262060 0.00252583 0.00000000 0.00000000 0.00000000 0.00000000 197.93040140 0.02007651 0.00000000 0.00000000 0.00000000 0.00000000 63.13555805 0.09130299 0.00000000 0.00000000 0.00000000 0.00000000 23.28268717 0.25247030 0.00000000 0.00000000 0.00000000 0.00000000 9.11764449 0.39426326 0.00000000 0.00000000 0.00000000 0.00000000 3.63361201 0.23011559 0.00000000 0.00000000 0.00000000 0.00000000 13.49416312 0.00000000 -0.02649502 0.00000000 0.00000000 0.00000000 1.81392598 0.00000000 0.55088108 0.00000000 0.00000000 0.00000000 0.71981826 0.00000000 1.02806166 0.00000000 0.00000000 0.00000000 0.27629577 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.074979 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.026927 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.986 1.00 a 21 $ SCANDIUM (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 191612.91870 0.00023076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28723.85036 0.00178903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6537.01164900 0.00929904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1850.30971700 0.03773944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 602.38855160 0.12227148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 216.17324770 0.28814821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.71251788 0.40517543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.90870719 0.20566020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.34393230 0.00000000 -0.02452799 0.00000000 0.00000000 0.00000000 0.00000000 65.12892014 0.00000000 -0.11570158 0.00000000 0.00000000 0.00000000 0.00000000 10.03431153 0.00000000 0.55995283 0.00000000 0.00000000 0.00000000 0.00000000 4.15968846 0.00000000 0.56087765 0.00000000 0.00000000 0.00000000 0.00000000 6.00090416 0.00000000 0.00000000 -0.22840494 0.00000000 0.00000000 0.00000000 0.98255784 0.00000000 0.00000000 0.71948970 0.00000000 0.00000000 0.00000000 0.42483193 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07718546 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03014722 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 947.34122820 0.00247372 0.00000000 0.00000000 0.00000000 224.09699730 0.01974297 0.00000000 0.00000000 0.00000000 71.56033488 0.09035715 0.00000000 0.00000000 0.00000000 26.44482449 0.25201602 0.00000000 0.00000000 0.00000000 10.39379829 0.39675536 0.00000000 0.00000000 0.00000000 4.16063046 0.23208625 0.00000000 0.00000000 0.00000000 15.56573714 0.00000000 -0.02712942 0.00000000 0.00000000 2.11215449 0.00000000 0.55109257 0.00000000 0.00000000 0.84184709 0.00000000 1.00906358 0.00000000 0.00000000 0.32297543 0.00000000 0.00000000 1.00000000 0.00000000 0.08974800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 30.98939099 0.01190284 0.00000000 0.00000000 8.69054651 0.06765586 0.00000000 0.00000000 2.95202563 0.21332540 0.00000000 0.00000000 1.07619108 0.38391076 0.00000000 0.00000000 0.38338915 0.00000000 0.43354716 0.00000000 0.12534686 0.00000000 0.00000000 0.24509264 $ F-TYPE FUNCTIONS 1 1 0 1.5 1.00 a 22 $ TITANIUM (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 211575.69030 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31714.94506 0.00180797 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7217.54765400 0.00939843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2042.93942500 0.03815685 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 665.12896210 0.12374757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 238.74942260 0.29208551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.50869100 0.41226801 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.40391921 0.21090534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 232.72624610 0.00000000 -0.02492014 0.00000000 0.00000000 0.00000000 0.00000000 71.79120971 0.00000000 -0.11746490 0.00000000 0.00000000 0.00000000 0.00000000 11.15853462 0.00000000 0.56503342 0.00000000 0.00000000 0.00000000 0.00000000 4.65481354 0.00000000 0.56211102 0.00000000 0.00000000 0.00000000 0.00000000 6.80346292 0.00000000 0.00000000 -0.23011425 0.00000000 0.00000000 0.00000000 1.12010764 0.00000000 0.00000000 0.72103187 0.00000000 0.00000000 0.00000000 0.48080119 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08515727 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265748 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1063.14747300 0.00246908 0.00000000 0.00000000 0.00000000 251.56507060 0.01977335 0.00000000 0.00000000 0.00000000 80.40855485 0.09098798 0.00000000 0.00000000 0.00000000 29.76819327 0.25559900 0.00000000 0.00000000 0.00000000 11.73683056 0.40489387 0.00000000 0.00000000 0.00000000 4.71423752 0.23693403 0.00000000 0.00000000 0.00000000 17.79680370 0.00000000 -0.02787864 0.00000000 0.00000000 2.42726987 0.00000000 0.55672915 0.00000000 0.00000000 0.96823446 0.00000000 1.00554473 0.00000000 0.00000000 0.37056694 0.00000000 0.00000000 1.00000000 0.00000000 0.10156100 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 37.71338472 0.01151384 0.00000000 0.00000000 10.69293118 0.06724634 0.00000000 0.00000000 3.67284470 0.21484208 0.00000000 0.00000000 1.35885903 0.38890893 0.00000000 0.00000000 0.49213295 0.00000000 0.43040835 0.00000000 0.16330521 0.00000000 0.00000000 0.23253305 $ F-TYPE FUNCTIONS 1 1 0 1.65 1.00 a 23 $ VANADIUM (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 232340.65060 0.00023072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34828.84117 0.00178882 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7926.54486900 0.00929925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2243.77330500 0.03776146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 730.59322940 0.12255910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 262.32219630 0.28963509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.70403800 0.41004703 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.06478462 0.21113611 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 255.24014970 0.00000000 -0.02445812 0.00000000 0.00000000 0.00000000 0.00000000 78.80464696 0.00000000 -0.11527205 0.00000000 0.00000000 0.00000000 0.00000000 12.34059895 0.00000000 0.55174749 0.00000000 0.00000000 0.00000000 0.00000000 5.17420192 0.00000000 0.54504528 0.00000000 0.00000000 0.00000000 0.00000000 7.65138945 0.00000000 0.00000000 -0.22967638 0.00000000 0.00000000 0.00000000 1.26397599 0.00000000 0.00000000 0.71683769 0.00000000 0.00000000 0.00000000 0.53861762 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09271930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03499806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1184.23691500 0.00244498 0.00000000 0.00000000 0.00000000 280.23075190 0.01964345 0.00000000 0.00000000 0.00000000 89.64362714 0.09079695 0.00000000 0.00000000 0.00000000 33.24241125 0.25650768 0.00000000 0.00000000 0.00000000 13.14451445 0.40815394 0.00000000 0.00000000 0.00000000 5.29485341 0.23860378 0.00000000 0.00000000 0.00000000 20.17558685 0.00000000 -0.02824149 0.00000000 0.00000000 2.76058652 0.00000000 0.55574636 0.00000000 0.00000000 1.10089009 0.00000000 0.99319919 0.00000000 0.00000000 0.42013311 0.00000000 0.00000000 1.00000000 0.00000000 0.11124800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.86113486 0.01148717 0.00000000 0.00000000 12.51602189 0.06824715 0.00000000 0.00000000 4.33138550 0.21837784 0.00000000 0.00000000 1.61388558 0.39245212 0.00000000 0.00000000 0.58749574 0.00000000 0.42634467 0.00000000 0.19515723 0.00000000 0.00000000 0.22646563 $ F-TYPE FUNCTIONS 1 1 0 1.8 1.00 a 24 $ CHROMIUM (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 254477.80700 0.00023387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38131.79705 0.00181426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8675.29306100 0.00943639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2455.00998500 0.03834364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 799.16217790 0.12459195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 286.90021490 0.29489696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.25413230 0.41846150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.86415264 0.21633763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 279.32669170 0.00000000 -0.02345091 0.00000000 0.00000000 0.00000000 0.00000000 86.27473238 0.00000000 -0.11080370 0.00000000 0.00000000 0.00000000 0.00000000 13.55575611 0.00000000 0.53028966 0.00000000 0.00000000 0.00000000 0.00000000 5.69781128 0.00000000 0.51603517 0.00000000 0.00000000 0.00000000 0.00000000 8.56365826 0.00000000 0.00000000 -0.38109546 0.00000000 0.00000000 0.00000000 1.39882968 0.00000000 0.00000000 1.19915914 0.00000000 0.00000000 0.00000000 0.57288171 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09009617 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03412589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1306.43988600 0.00242773 0.00000000 0.00000000 0.00000000 309.25311440 0.01954404 0.00000000 0.00000000 0.00000000 98.99627396 0.09065179 0.00000000 0.00000000 0.00000000 36.75691645 0.25699279 0.00000000 0.00000000 0.00000000 14.56665708 0.40935505 0.00000000 0.00000000 0.00000000 5.87399374 0.23729389 0.00000000 0.00000000 0.00000000 22.89099970 0.00000000 -0.02816603 0.00000000 0.00000000 3.08550018 0.00000000 0.56034120 0.00000000 0.00000000 1.21323291 0.00000000 0.98119020 0.00000000 0.00000000 0.44931681 0.00000000 0.00000000 1.00000000 0.00000000 0.12067500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.72007448 0.01362296 0.00000000 0.00000000 12.39124265 0.07893518 0.00000000 0.00000000 4.26394420 0.23833840 0.00000000 0.00000000 1.55252218 0.39526851 0.00000000 0.00000000 0.53761929 0.00000000 0.41061717 0.00000000 0.16493173 0.00000000 0.00000000 0.24440411 $ F-TYPE FUNCTIONS 1 1 0 1.92 1.00 a 25 $ MANGANESE (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 277185.00150 0.00022838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41550.76989 0.00177077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9455.97001500 0.00920772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2676.52064800 0.03741597 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 871.46687530 0.12164861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 312.98306420 0.28824393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121.44454050 0.41041601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.92259883 0.21372375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 303.66723160 0.00000000 -0.02458993 0.00000000 0.00000000 0.00000000 0.00000000 93.88140319 0.00000000 -0.11602608 0.00000000 0.00000000 0.00000000 0.00000000 14.87942121 0.00000000 0.55112060 0.00000000 0.00000000 0.00000000 0.00000000 6.28652008 0.00000000 0.53707561 0.00000000 0.00000000 0.00000000 0.00000000 9.48585913 0.00000000 0.00000000 -0.22889263 0.00000000 0.00000000 0.00000000 1.56987062 0.00000000 0.00000000 0.71196170 0.00000000 0.00000000 0.00000000 0.65903214 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10686292 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03926744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1444.79781800 0.00239941 0.00000000 0.00000000 0.00000000 342.06551200 0.01936929 0.00000000 0.00000000 0.00000000 109.58400890 0.09023611 0.00000000 0.00000000 0.00000000 40.74798817 0.25745468 0.00000000 0.00000000 0.00000000 16.18862657 0.41272352 0.00000000 0.00000000 0.00000000 6.54845060 0.24087700 0.00000000 0.00000000 0.00000000 25.35708644 0.00000000 -0.02870717 0.00000000 0.00000000 3.48301688 0.00000000 0.55208101 0.00000000 0.00000000 1.38588009 0.00000000 0.97226901 0.00000000 0.00000000 0.52555095 0.00000000 0.00000000 1.00000000 0.00000000 0.12765000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 56.56318912 0.01154325 0.00000000 0.00000000 16.27873471 0.07029985 0.00000000 0.00000000 5.69642739 0.22450771 0.00000000 0.00000000 2.14111479 0.39703065 0.00000000 0.00000000 0.78291802 0.00000000 0.41941039 0.00000000 0.25952311 0.00000000 0.00000000 0.21887262 $ F-TYPE FUNCTIONS 1 1 0 2.25 1.00 a 26 $ IRON (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 300784.84640 0.00022806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45088.97056 0.00176818 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10262.51632 0.00919271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2905.28972900 0.03735550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 946.11487140 0.12151108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.87832890 0.28818881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 131.94425590 0.41126613 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.11149408 0.21518584 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 329.48839270 0.00000000 -0.02474522 0.00000000 0.00000000 0.00000000 0.00000000 101.92332740 0.00000000 -0.11683089 0.00000000 0.00000000 0.00000000 0.00000000 16.24046274 0.00000000 0.55293621 0.00000000 0.00000000 0.00000000 0.00000000 6.88406758 0.00000000 0.53601640 0.00000000 0.00000000 0.00000000 0.00000000 10.47069378 0.00000000 0.00000000 -0.22912709 0.00000000 0.00000000 0.00000000 1.73600397 0.00000000 0.00000000 0.71159320 0.00000000 0.00000000 0.00000000 0.72577289 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11595528 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04196823 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1585.39599700 0.00237940 0.00000000 0.00000000 0.00000000 375.38006500 0.01925315 0.00000000 0.00000000 0.00000000 120.31816500 0.09002184 0.00000000 0.00000000 0.00000000 44.78874903 0.25798172 0.00000000 0.00000000 0.00000000 17.82927858 0.41492650 0.00000000 0.00000000 0.00000000 7.22471538 0.24207475 0.00000000 0.00000000 0.00000000 28.14321976 0.00000000 -0.02904176 0.00000000 0.00000000 3.87432414 0.00000000 0.55312260 0.00000000 0.00000000 1.54107523 0.00000000 0.96771137 0.00000000 0.00000000 0.58285615 0.00000000 0.00000000 1.00000000 0.00000000 0.13491500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 61.99667503 0.01197197 0.00000000 0.00000000 17.87373255 0.07321014 0.00000000 0.00000000 6.27447829 0.23103094 0.00000000 0.00000000 2.35523372 0.39910706 0.00000000 0.00000000 0.85432240 0.00000000 0.41391590 0.00000000 0.27869254 0.00000000 0.00000000 0.21909270 $ F-TYPE FUNCTIONS 1 1 0 2.50 1.00 a 27 $ COBALT (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 325817.01550 0.00022568 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48839.63645 0.00174994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11114.93731 0.00910031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3146.16036400 0.03699626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1024.43784600 0.12044270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 368.02508820 0.28598732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.91229210 0.40908312 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.48264921 0.21500146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 356.40298320 0.00000000 -0.02476706 0.00000000 0.00000000 0.00000000 0.00000000 110.31165220 0.00000000 -0.11702139 0.00000000 0.00000000 0.00000000 0.00000000 17.65963483 0.00000000 0.55215522 0.00000000 0.00000000 0.00000000 0.00000000 7.50590305 0.00000000 0.53246877 0.00000000 0.00000000 0.00000000 0.00000000 11.50180718 0.00000000 0.00000000 -0.22942470 0.00000000 0.00000000 0.00000000 1.90819946 0.00000000 0.00000000 0.71180934 0.00000000 0.00000000 0.00000000 0.79396697 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12444449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04444465 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1731.13691400 0.00239058 0.00000000 0.00000000 0.00000000 409.91750440 0.01938300 0.00000000 0.00000000 0.00000000 131.45648580 0.09090545 0.00000000 0.00000000 0.00000000 48.98743971 0.26146682 0.00000000 0.00000000 0.00000000 19.53707899 0.42157265 0.00000000 0.00000000 0.00000000 7.92872816 0.24571814 0.00000000 0.00000000 0.00000000 31.07601758 0.00000000 -0.02943807 0.00000000 0.00000000 4.28351807 0.00000000 0.55615568 0.00000000 0.00000000 1.70229216 0.00000000 0.96772195 0.00000000 0.00000000 0.64202909 0.00000000 0.00000000 1.00000000 0.00000000 0.14130800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 68.14074524 0.01198385 0.00000000 0.00000000 19.68524102 0.07368854 0.00000000 0.00000000 6.93221288 0.23085497 0.00000000 0.00000000 2.60251257 0.39281059 0.00000000 0.00000000 0.94016837 0.00000000 0.40203412 0.00000000 0.30381458 0.00000000 0.00000000 0.21415607 $ F-TYPE FUNCTIONS 1 1 0 2.80 1.00 a 28 $ NICKEL (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 351535.72940 0.00022529 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52695.80928 0.00174686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11992.46829 0.00908500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3394.57766900 0.03694075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1105.35945800 0.12032820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 397.14677770 0.28596715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.27542970 0.40983020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.01872378 0.21620643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 384.45559740 0.00000000 -0.02465128 0.00000000 0.00000000 0.00000000 0.00000000 119.04879200 0.00000000 -0.11658505 0.00000000 0.00000000 0.00000000 0.00000000 19.13701222 0.00000000 0.54864127 0.00000000 0.00000000 0.00000000 0.00000000 8.15267186 0.00000000 0.52640051 0.00000000 0.00000000 0.00000000 0.00000000 12.57940864 0.00000000 0.00000000 -0.22797884 0.00000000 0.00000000 0.00000000 2.08708661 0.00000000 0.00000000 0.70703738 0.00000000 0.00000000 0.00000000 0.86432569 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13283169 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04684533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1883.09074900 0.00237483 0.00000000 0.00000000 0.00000000 445.95155320 0.01928946 0.00000000 0.00000000 0.00000000 143.08430820 0.09071821 0.00000000 0.00000000 0.00000000 53.37292072 0.26181414 0.00000000 0.00000000 0.00000000 21.32191936 0.42309150 0.00000000 0.00000000 0.00000000 8.66435620 0.24641686 0.00000000 0.00000000 0.00000000 34.14425521 0.00000000 -0.02967713 0.00000000 0.00000000 4.71224559 0.00000000 0.55616824 0.00000000 0.00000000 1.87092319 0.00000000 0.96357766 0.00000000 0.00000000 0.70370016 0.00000000 0.00000000 1.00000000 0.00000000 0.14658800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.59160347 0.01207745 0.00000000 0.00000000 21.59063275 0.07463726 0.00000000 0.00000000 7.62461426 0.23236776 0.00000000 0.00000000 2.86322068 0.39042652 0.00000000 0.00000000 1.03110634 0.00000000 0.39509499 0.00000000 0.33060761 0.00000000 0.00000000 0.21138769 $ F-TYPE FUNCTIONS 1 1 0 3.04 1.00 a 29 $ COPPER (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 377518.79920 0.00022812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56589.98431 0.00176880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12878.71171 0.00919935 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3645.37521400 0.03741102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1187.00729400 0.12189874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 426.46421900 0.28983901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 165.70660160 0.41531872 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65.59894271 0.21905799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 414.41265810 0.00000000 -0.02468253 0.00000000 0.00000000 0.00000000 0.00000000 128.32056040 0.00000000 -0.11716827 0.00000000 0.00000000 0.00000000 0.00000000 20.62208975 0.00000000 0.55301316 0.00000000 0.00000000 0.00000000 0.00000000 8.78212260 0.00000000 0.52242719 0.00000000 0.00000000 0.00000000 0.00000000 13.74137201 0.00000000 0.00000000 -0.22736062 0.00000000 0.00000000 0.00000000 2.24312468 0.00000000 0.00000000 0.71761211 0.00000000 0.00000000 0.00000000 0.89370549 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10836700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03880618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 2034.75966900 0.00235248 0.00000000 0.00000000 0.00000000 481.90468110 0.01913407 0.00000000 0.00000000 0.00000000 154.67482960 0.09017111 0.00000000 0.00000000 0.00000000 57.74057697 0.26063285 0.00000000 0.00000000 0.00000000 23.09905281 0.42093486 0.00000000 0.00000000 0.00000000 9.38824786 0.24344615 0.00000000 0.00000000 0.00000000 37.59617121 0.00000000 -0.02899109 0.00000000 0.00000000 5.12406908 0.00000000 0.54919084 0.00000000 0.00000000 2.01199961 0.00000000 0.93793330 0.00000000 0.00000000 0.73860686 0.00000000 0.00000000 1.00000000 0.00000000 0.15506500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.12946064 0.01436322 0.00000000 0.00000000 21.35984259 0.08662818 0.00000000 0.00000000 7.49952405 0.25631431 0.00000000 0.00000000 2.76013942 0.40374062 0.00000000 0.00000000 0.95362061 0.00000000 0.39427042 0.00000000 0.28420863 0.00000000 0.00000000 0.23091147 $ F-TYPE FUNCTIONS 1 1 0 3.55 1.00 a 30 $ ZINC (17s,10p,6d) -> [6s,3p,3d] $ polariz (1p,1f) -> [1p,1f] $ S-TYPE FUNCTIONS 17 6 0 405924.31030 0.00022442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60846.95574 0.00174021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13847.34309 0.00905133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3919.61585500 0.03681734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1276.35941700 0.12004850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 458.67254440 0.28576058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.28725250 0.41087462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70.61219284 0.21816962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 443.88077950 0.00000000 -0.02493427 0.00000000 0.00000000 0.00000000 0.00000000 137.55875270 0.00000000 -0.11817956 0.00000000 0.00000000 0.00000000 0.00000000 22.26808348 0.00000000 0.55367318 0.00000000 0.00000000 0.00000000 0.00000000 9.52173106 0.00000000 0.52628935 0.00000000 0.00000000 0.00000000 0.00000000 14.87411407 0.00000000 0.00000000 -0.22929955 0.00000000 0.00000000 0.00000000 2.46475176 0.00000000 0.00000000 0.71135485 0.00000000 0.00000000 0.00000000 1.01132722 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14919852 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05144187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 2205.35085300 0.00233562 0.00000000 0.00000000 0.00000000 522.35300700 0.01903102 0.00000000 0.00000000 0.00000000 167.73055540 0.08995576 0.00000000 0.00000000 0.00000000 62.67004537 0.26113249 0.00000000 0.00000000 0.00000000 25.10974946 0.42348448 0.00000000 0.00000000 0.00000000 10.22514268 0.24618927 0.00000000 0.00000000 0.00000000 40.71344252 0.00000000 -0.03002967 0.00000000 0.00000000 5.62470907 0.00000000 0.55575255 0.00000000 0.00000000 2.22799491 0.00000000 0.95581013 0.00000000 0.00000000 0.83354742 0.00000000 0.00000000 1.00000000 0.00000000 0.16245500 0.00000000 0.00000000 0.00000000 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498032.42160 0.00022740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74656.86874 0.00176328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16990.96000 0.00917280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4809.62003200 0.03733783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1566.28870600 0.12199536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 563.21360500 0.29137475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 219.11179980 0.42326351 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.86606103 0.22921464 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 538.19512480 0.00000000 -0.02525420 0.00000000 0.00000000 0.00000000 0.00000000 167.14850220 0.00000000 -0.11915461 0.00000000 0.00000000 0.00000000 0.00000000 27.60551716 0.00000000 0.54628496 0.00000000 0.00000000 0.00000000 0.00000000 11.94785852 0.00000000 0.53001521 0.00000000 0.00000000 0.00000000 0.00000000 18.53802313 0.00000000 0.00000000 -0.23479188 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0.00000000 18115.84424 0.00972716 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5127.89231900 0.03960479 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1669.91308400 0.12948855 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 600.57534530 0.30959437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.70021250 0.45115769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.67244393 0.24579189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 571.57513680 0.00000000 -0.02689571 0.00000000 0.00000000 0.00000000 0.00000000 177.63686370 0.00000000 -0.12670989 0.00000000 0.00000000 0.00000000 0.00000000 29.51776705 0.00000000 0.57699002 0.00000000 0.00000000 0.00000000 0.00000000 12.82439979 0.00000000 0.56369075 0.00000000 0.00000000 0.00000000 0.00000000 19.84823584 0.00000000 0.00000000 -0.25132416 0.00000000 0.00000000 0.00000000 3.47440185 0.00000000 0.00000000 0.72905417 0.00000000 0.00000000 0.00000000 1.59889108 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.38333469 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14049742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2815.35005700 0.00255690 0.00000000 0.00000000 0.00000000 0.00000000 666.92558300 0.02087403 0.00000000 0.00000000 0.00000000 0.00000000 214.34213190 0.09877210 0.00000000 0.00000000 0.00000000 0.00000000 80.24668794 0.28471821 0.00000000 0.00000000 0.00000000 0.00000000 32.25108129 0.45003585 0.00000000 0.00000000 0.00000000 0.00000000 13.10643256 0.24416091 0.00000000 0.00000000 0.00000000 0.00000000 53.36610852 0.00000000 -0.02155846 0.00000000 0.00000000 0.00000000 8.18277772 0.00000000 0.32662311 0.00000000 0.00000000 0.00000000 3.62399457 0.00000000 0.57740499 0.00000000 0.00000000 0.00000000 1.63415914 0.00000000 0.34301321 0.00000000 0.00000000 0.00000000 0.58418320 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.23966269 0.00000000 0.00000000 0.00000000 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0.00000000 1776.95035000 0.12718314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 639.19398280 0.30437662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.78823960 0.44490940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98.67830549 0.24381643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 606.07824570 0.00000000 -0.02652716 0.00000000 0.00000000 0.00000000 0.00000000 188.45598480 0.00000000 -0.12484585 0.00000000 0.00000000 0.00000000 0.00000000 31.49714451 0.00000000 0.56468684 0.00000000 0.00000000 0.00000000 0.00000000 13.73600832 0.00000000 0.55555269 0.00000000 0.00000000 0.00000000 0.00000000 21.20321277 0.00000000 0.00000000 -0.24940920 0.00000000 0.00000000 0.00000000 3.76164202 0.00000000 0.00000000 0.71213120 0.00000000 0.00000000 0.00000000 1.77359340 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.45197414 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.16613377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3019.69557200 0.00249710 0.00000000 0.00000000 0.00000000 0.00000000 715.35481130 0.02041927 0.00000000 0.00000000 0.00000000 0.00000000 229.98328750 0.09689715 0.00000000 0.00000000 0.00000000 0.00000000 86.16784462 0.28053901 0.00000000 0.00000000 0.00000000 0.00000000 34.66787080 0.44606390 0.00000000 0.00000000 0.00000000 0.00000000 14.11387031 0.24410074 0.00000000 0.00000000 0.00000000 0.00000000 57.08565308 0.00000000 -0.02185595 0.00000000 0.00000000 0.00000000 8.81938458 0.00000000 0.32707075 0.00000000 0.00000000 0.00000000 3.93403029 0.00000000 0.57855230 0.00000000 0.00000000 0.00000000 1.79988304 0.00000000 0.33570988 0.00000000 0.00000000 0.00000000 0.66899411 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.27136238 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10083790 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 4 0 168.85370260 0.00896640 0.00000000 0.00000000 0.00000000 49.97794992 0.06206206 0.00000000 0.00000000 0.00000000 18.27491334 0.21474732 0.00000000 0.00000000 0.00000000 7.24556946 0.40335337 0.00000000 0.00000000 0.00000000 2.85623150 0.42208813 0.00000000 0.00000000 0.00000000 1.04596211 0.00000000 0.17874813 0.00000000 0.00000000 0.56865655 0.00000000 0.00000000 1.00000000 0.00000000 0.22031490 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.57083312 1.00000000 a 36 $ KRYPTON (17s,13p,6p) -> [6s,5p,2d] $ polariz (2d,1f) -> [2d,1f] $ S-TYPE FUNCTIONS 17 6 0 600250.97570 0.00023741 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89976.65078 0.00184102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20476.81422 0.00957956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5796.15540800 0.03902065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1887.59132000 0.12772646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.11458520 0.30596521 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 264.38244510 0.44857474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.88368570 0.24722957 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 641.47370760 0.00000000 -0.02674528 0.00000000 0.00000000 0.00000000 0.00000000 199.57524820 0.00000000 -0.12571123 0.00000000 0.00000000 0.00000000 0.00000000 33.54546295 0.00000000 0.56483736 0.00000000 0.00000000 0.00000000 0.00000000 14.68395514 0.00000000 0.55972766 0.00000000 0.00000000 0.00000000 0.00000000 22.60310186 0.00000000 0.00000000 -0.25298772 0.00000000 0.00000000 0.00000000 4.06506830 0.00000000 0.00000000 0.70992160 0.00000000 0.00000000 0.00000000 1.96110271 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52465148 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.19332400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3232.95896100 0.00248856 0.00000000 0.00000000 0.00000000 0.00000000 765.96442690 0.02037901 0.00000000 0.00000000 0.00000000 0.00000000 246.33940810 0.09697719 0.00000000 0.00000000 0.00000000 0.00000000 92.36528304 0.28199961 0.00000000 0.00000000 0.00000000 0.00000000 37.19950955 0.45116254 0.00000000 0.00000000 0.00000000 0.00000000 15.17216653 0.24917132 0.00000000 0.00000000 0.00000000 0.00000000 60.93132170 0.00000000 -0.02217360 0.00000000 0.00000000 0.00000000 9.47926007 0.00000000 0.32838463 0.00000000 0.00000000 0.00000000 4.25646863 0.00000000 0.58124997 0.00000000 0.00000000 0.00000000 1.97293138 0.00000000 0.32863542 0.00000000 0.00000000 0.00000000 0.76337109 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30943626 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11569704 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 4 0 186.41760900 0.00861203 0.00000000 0.00000000 0.00000000 55.27412435 0.06039441 0.00000000 0.00000000 0.00000000 20.28321912 0.21181332 0.00000000 0.00000000 0.00000000 8.08845370 0.40366293 0.00000000 0.00000000 0.00000000 3.22140338 0.42402861 0.00000000 0.00000000 0.00000000 1.19521701 0.00000000 0.17441742 0.00000000 0.00000000 0.64800000 0.00000000 0.00000000 1.00000000 0.00000000 0.25100000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.628 1.00 $END OF BASIS ergo-3.8/basis/cc-pV(5+d)Z0000644000175000017500000006045613427502153012031 00000000000000$ Basis = cc-pV(5+d)Z $ $Elements supported $ Al Si P S Cl Ar $ $ REFERENCES $Elements References $-------- ---------- $Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys. 114, 9244 (2001) $ $******************************************************************************* a 13 $ ALUMINUM (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 3269000.0000 0.00000214 -0.00000056 0.00000013 0.00000000 0.00000000 0.00000000 0.00000000 489400.00000 0.00001663 -0.00000432 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 111400.00000 0.00008752 -0.00002274 0.00000525 0.00000000 0.00000000 0.00000000 0.00000000 31560.00000 0.00036899 -0.00009601 0.00002214 0.00000000 0.00000000 0.00000000 0.00000000 10320.00000 0.00133903 -0.00034838 0.00008055 0.00000000 0.00000000 0.00000000 0.00000000 3731.00000000 0.00435636 -0.00113836 0.00026251 0.00000000 0.00000000 0.00000000 0.00000000 1456.00000000 0.01289550 -0.00338744 0.00078422 0.00000000 0.00000000 0.00000000 0.00000000 604.10000000 0.03482010 -0.00931505 0.00215039 0.00000000 0.00000000 0.00000000 0.00000000 263.50000000 0.08435300 -0.02330230 0.00541974 0.00000000 0.00000000 0.00000000 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2.63900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.38000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.18000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07280000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.13000000 1.00000000 0.00000000 0.00000000 0.25800000 0.00000000 1.00000000 0.00000000 0.51300000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.25200000 1.00000000 0.00000000 0.54300000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.44600000 1.00000000 a 14 $ SILICON (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 3948000.0000 0.00000204 -0.00000054 0.00000014 0.00000000 0.00000000 0.00000000 0.00000000 591100.00000 0.00001584 -0.00000422 0.00000108 0.00000000 0.00000000 0.00000000 0.00000000 134500.00000 0.00008336 -0.00002218 0.00000569 0.00000000 0.00000000 0.00000000 0.00000000 38120.00000 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-0.00053520 0.41403600 -0.13596100 0.00000000 0.00000000 0.00000000 0.00000000 1.82300000 0.00161465 0.46793400 -0.25014400 0.00000000 0.00000000 0.00000000 0.00000000 0.91470000 -0.00037274 0.17392700 -0.15805000 1.00000000 0.00000000 0.00000000 0.00000000 0.33930000 0.00014623 0.00843895 0.36965500 0.00000000 1.00000000 0.00000000 0.00000000 0.15000000 -0.00007894 -0.00099807 0.61771800 0.00000000 0.00000000 1.00000000 0.00000000 0.06438000 0.00001928 0.00036210 0.22251400 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1780.00000000 0.00020121 -0.00004272 0.00000000 0.00000000 0.00000000 0.00000000 421.80000000 0.00174937 -0.00037704 0.00000000 0.00000000 0.00000000 0.00000000 136.70000000 0.00948141 -0.00202240 0.00000000 0.00000000 0.00000000 0.00000000 51.81000000 0.03723130 -0.00812833 0.00000000 0.00000000 0.00000000 0.00000000 21.60000000 0.11076300 -0.02422720 0.00000000 0.00000000 0.00000000 0.00000000 9.56300000 0.23793300 -0.05438250 0.00000000 0.00000000 0.00000000 0.00000000 4.35000000 0.35369100 -0.07990510 0.00000000 0.00000000 0.00000000 0.00000000 2.00600000 0.32883900 -0.08889580 0.00000000 0.00000000 0.00000000 0.00000000 0.92050000 0.13237300 0.01839970 1.00000000 0.00000000 0.00000000 0.00000000 0.35000000 0.01033000 0.33509600 0.00000000 1.00000000 0.00000000 0.00000000 0.13810000 -0.00015030 0.53228800 0.00000000 0.00000000 1.00000000 0.00000000 0.05338000 0.00026581 0.25437400 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 3.73800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.89300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.53300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.25800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.16900000 1.00000000 0.00000000 0.00000000 0.34100000 0.00000000 1.00000000 0.00000000 0.68800000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.32000000 1.00000000 0.00000000 0.70500000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.58300000 1.00000000 a 15 $ PHOSPHORUS (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 4666000.0000 0.00000197 -0.00000053 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000 698600.00000 0.00001530 -0.00000415 0.00000114 0.00000000 0.00000000 0.00000000 0.00000000 159000.00000 0.00008048 -0.00002185 0.00000601 0.00000000 0.00000000 0.00000000 0.00000000 45040.00000 0.00033974 -0.00009233 0.00002534 0.00000000 0.00000000 0.00000000 0.00000000 14720.00000 0.00123291 -0.00033511 0.00009216 0.00000000 0.00000000 0.00000000 0.00000000 5323.00000000 0.00401345 -0.00109508 0.00030056 0.00000000 0.00000000 0.00000000 0.00000000 2076.00000000 0.01191240 -0.00326798 0.00089988 0.00000000 0.00000000 0.00000000 0.00000000 861.10000000 0.03225110 -0.00899951 0.00247354 0.00000000 0.00000000 0.00000000 0.00000000 375.70000000 0.07866430 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0.21461200 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2010.00000000 0.00021592 -0.00005114 0.00000000 0.00000000 0.00000000 0.00000000 476.30000000 0.00187536 -0.00044836 0.00000000 0.00000000 0.00000000 0.00000000 154.40000000 0.01017420 -0.00242340 0.00000000 0.00000000 0.00000000 0.00000000 58.51000000 0.03998560 -0.00969826 0.00000000 0.00000000 0.00000000 0.00000000 24.40000000 0.11856300 -0.02909650 0.00000000 0.00000000 0.00000000 0.00000000 10.80000000 0.25181600 -0.06417260 0.00000000 0.00000000 0.00000000 0.00000000 4.91300000 0.36656500 -0.09450710 0.00000000 0.00000000 0.00000000 0.00000000 2.26900000 0.31617700 -0.09347000 0.00000000 0.00000000 0.00000000 0.00000000 1.04300000 0.10470000 0.05206110 1.00000000 0.00000000 0.00000000 0.00000000 0.43130000 0.00609862 0.37462400 0.00000000 1.00000000 0.00000000 0.00000000 0.17670000 0.00050208 0.50909700 0.00000000 0.00000000 1.00000000 0.00000000 0.07009000 -0.00002956 0.21511600 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 5.10300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.72400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.35400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.21900000 1.00000000 0.00000000 0.00000000 0.45000000 0.00000000 1.00000000 0.00000000 0.92300000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.41200000 1.00000000 0.00000000 0.90300000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.74500000 1.00000000 a 16 $ SULFUR (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 5481000.0000 0.00000189 -0.00000052 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000 820600.00000 0.00001472 -0.00000407 0.00000118 0.00000000 0.00000000 0.00000000 0.00000000 186700.00000 0.00007751 -0.00002141 0.00000622 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1.00000000 0.00000000 1.09600000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.46300000 1.00000000 0.00000000 1.07100000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 0.87200000 1.00000000 a 17 $ CHLORINE (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 6410000.0000 0.00000181 -0.00000051 0.00000015 0.00000000 0.00000000 0.00000000 0.00000000 959600.00000 0.00001411 -0.00000396 0.00000120 0.00000000 0.00000000 0.00000000 0.00000000 218300.00000 0.00007424 -0.00002081 0.00000630 0.00000000 0.00000000 0.00000000 0.00000000 61810.00000 0.00031413 -0.00008812 0.00002664 0.00000000 0.00000000 0.00000000 0.00000000 20140.00000 0.00114642 -0.00032174 0.00009742 0.00000000 0.00000000 0.00000000 0.00000000 7264.00000000 0.00373888 -0.00105277 0.00031836 0.00000000 0.00000000 0.00000000 0.00000000 2832.00000000 0.01109460 -0.00314183 0.00095238 0.00000000 0.00000000 0.00000000 0.00000000 1175.00000000 0.03011520 -0.00866363 0.00262430 0.00000000 0.00000000 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0.00000000 0.12540000 0.00001922 0.00022715 0.19317200 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2548.00000000 0.00023570 -0.00006354 0.00000000 0.00000000 0.00000000 0.00000000 603.70000000 0.00205158 -0.00055326 0.00000000 0.00000000 0.00000000 0.00000000 195.60000000 0.01115430 -0.00302795 0.00000000 0.00000000 0.00000000 0.00000000 74.15000000 0.04398160 -0.01206500 0.00000000 0.00000000 0.00000000 0.00000000 30.94000000 0.12999400 -0.03663480 0.00000000 0.00000000 0.00000000 0.00000000 13.69000000 0.27295900 -0.07907640 0.00000000 0.00000000 0.00000000 0.00000000 6.22900000 0.38369000 -0.11742200 0.00000000 0.00000000 0.00000000 0.00000000 2.87800000 0.29187000 -0.08609430 0.00000000 0.00000000 0.00000000 0.00000000 1.28200000 0.07044640 0.14030800 1.00000000 0.00000000 0.00000000 0.00000000 0.56410000 0.00128761 0.42233600 0.00000000 1.00000000 0.00000000 0.00000000 0.23480000 0.00182623 0.44636300 0.00000000 0.00000000 1.00000000 0.00000000 0.09312000 0.00001990 0.16663400 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 8.39900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.03000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.09700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.54900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.22100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.32000000 1.00000000 0.00000000 0.00000000 0.65600000 0.00000000 1.00000000 0.00000000 1.34500000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.55600000 1.00000000 0.00000000 1.30200000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.05300000 1.00000000 a 18 $ ARGON (20s,12p,5d,3f,2g,1h) -> [7s,6p,5d,3f,2g,1h] $ S-TYPE FUNCTIONS 20 7 0 7401000.0000 0.00000175 -0.00000052 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1108000.0000 0.00001361 -0.00000405 0.00000002 0.00000000 0.00000000 0.00000000 0.00000000 252100.00000 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0.05000810 0.06236540 -0.00385728 0.00000000 0.00000000 0.00000000 0.00000000 7.02200000 0.00014973 0.46553400 -0.04761250 0.00000000 0.00000000 0.00000000 0.00000000 3.51100000 0.00210369 0.58156400 -0.18295700 0.00000000 0.00000000 0.00000000 0.00000000 1.75800000 -0.00041073 0.19136900 -0.07328200 1.00000000 0.00000000 0.00000000 0.00000000 0.78410000 -0.00088862 -0.12856600 0.43482200 0.00000000 1.00000000 0.00000000 0.00000000 0.34800000 -0.00156236 -0.18321600 0.58171100 0.00000000 0.00000000 1.00000000 0.00000000 0.14910000 -0.00042684 -0.05662660 0.17937300 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 2927.00000000 0.00018834 -0.00015021 0.00000000 0.00000000 0.00000000 0.00000000 693.50000000 0.00164288 -0.00130928 0.00000000 0.00000000 0.00000000 0.00000000 224.70000000 0.00894893 -0.00716501 0.00000000 0.00000000 0.00000000 0.00000000 85.17000000 0.03551110 -0.02857230 0.00000000 0.00000000 0.00000000 0.00000000 35.53000000 0.10514700 -0.08601580 0.00000000 0.00000000 0.00000000 0.00000000 15.73000000 0.22155200 -0.18399600 0.00000000 0.00000000 0.00000000 0.00000000 7.16500000 0.30841200 -0.26584400 0.00000000 0.00000000 0.00000000 0.00000000 3.32200000 0.23220300 -0.18874100 0.00000000 0.00000000 0.00000000 0.00000000 1.47800000 0.12447800 0.12537800 1.00000000 0.00000000 0.00000000 0.00000000 0.65520000 0.16831000 0.39724600 0.00000000 1.00000000 0.00000000 0.00000000 0.27510000 0.16829200 0.39465800 0.00000000 0.00000000 1.00000000 0.00000000 0.10970000 0.05979810 0.14191700 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 10.51800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.51600000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.33200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.67300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.27000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.40800000 1.00000000 0.00000000 0.00000000 0.82500000 0.00000000 1.00000000 0.00000000 1.66800000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.66500000 1.00000000 0.00000000 1.56200000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.26400000 1.00000000 ergo-3.8/basis/cc-pV5Zdenfit0000644000175000017500000003312213427502153012651 00000000000000$jkbas cc-pV5Zaux $ $ REFERENCE turbomole webpage: ftp://ftp.chemie.uni-karlsruhe.de/pub/jkbasen a 1 $ HYDROGEN $ h (4s3p4d3f2g1h) / [4s3p4d3f2g1h] {1111/111/1111/111/11/1} $ 1 s 4 0 0 9.5302493327 1.0000000000 1.9174506246 1.0000000000 0.68424049142 1.0000000000 0.28413255710 1.0000000000 $ 1 p 3 0 0 2.9133232035 1.0000000000 1.2621205398 1.0000000000 0.50199775874 1.0000000000 $ 1 d 4 0 0 4.2855836406 1.0 2.1689089187 1.0 1.0087901000 1.0 0.31898628232 1.0 $ 1 f 3 0 0 3.3345032342 1.0 1.5617226077 1.0 0.59378336562 1.0 $ 1 g 2 0 0 2.6722385645 1.0 1.1602620442 1.0 $ 1 h 1 0 0 2.6004730858 1.0 a 5 $ BORON $ b (10s7p5d4f3g2h1i) / [10s7p5d4f3g2h1i] 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1.37250500000000000000 1.0 3.29450500000000000000 1.0 $ 1 g 3 0 0 .34650500000000000000 1.0 .62050500000000000000 1.0 1.18750500000000000000 1.0 $ 1 h 2 0 0 .55450500000000000000 1.0 1.16250500000000000000 1.0 $ 1 i 1 0 0 .96350500000000000000 1.0 a 17 $CHLORINE $ cl (13s11p9d4f3g2h1i) / [13s11p9d4f3g2h1i] {1111111111111/11111111111/111111111/1111/111/11/1} $ 1 s 13 0 0 7082.7970581 1.0 2109.3095076 1.0 768.41281873 1.0 284.79255416 1.0 116.55331731 1.0 46.394820985 1.0 21.956303390 1.0 9.9930272138 1.0 4.7199459556 1.0 2.6573396159 1.0 1.0813481129 1.0 0.53154679199 1.0 0.23367039059 1.0 $ 1 p 11 0 0 973.73528509 1.0 278.99109347 1.0 105.88644516 1.0 45.231846876 1.0 20.289166152 1.0 9.5829383791 1.0 4.4641678563 1.0 2.3625612120 1.0 1.1491964243 1.0 0.60310217244 1.0 0.30590911334 1.0 $ 1 d 9 0 0 204.38030063 1.0 63.693893315 1.0 25.726668979 1.0 11.602467273 1.0 5.4574541509 1.0 2.8838397619 1.0 1.3394023625 1.0 0.61649222177 1.0 0.27470143212 1.0 $ 1 f 4 0 0 .35926000000000000000 1.0 .72726000000000000000 1.0 1.63826000000000000000 1.0 3.89026000000000000000 1.0 $ 1 g 3 0 0 .42926000000000000000 1.0 .76526000000000000000 1.0 1.45426000000000000000 1.0 $ 1 h 2 0 0 .66526000000000000000 1.0 1.41126000000000000000 1.0 $ 1 i 1 0 0 1.16226000000000000000 1.0 ergo-3.8/basis/Turbomole-TZVPPP0000644000175000017500000006063613427502153013313 00000000000000$ Basis = Turbomole-TZVPPP $ $ Supported Elements $ H He B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 2.29200000 1.00000000 0.00000000 0.00000000 0.83800000 0.00000000 1.00000000 0.00000000 0.29200000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.06200000 1.00000000 0.00000000 0.66200000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.39700000 1.0000000000 a 2 $ HELIUM (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 5.9940000 1.00000000 0.00000000 0.00000000 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2 0 3.5620000 1.00000000 0.00000000 1.1480000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.3760000 1.00000000 a 10 $ NEON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 45069.46402 0.00021687 0.00000000 0.00000000 0.00000000 0.00000000 6755.97686600 0.00168127 0.00000000 0.00000000 0.00000000 0.00000000 1537.65028600 0.00873561 0.00000000 0.00000000 0.00000000 0.00000000 435.51697670 0.03536127 0.00000000 0.00000000 0.00000000 0.00000000 142.28655640 0.11321521 0.00000000 0.00000000 0.00000000 0.00000000 51.69215380 0.26654653 0.00000000 0.00000000 0.00000000 0.00000000 20.31587049 0.00000000 0.39631960 0.00000000 0.00000000 0.00000000 8.20219426 0.00000000 0.25582811 0.00000000 0.00000000 0.00000000 1.96812763 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.77904756 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.30229502 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.78299603 0.00655692 0.00000000 0.00000000 23.17612410 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0.00000000 0.00000000 0.00000000 0.00000000 75.20802660 0.00000000 0.01925056 0.00000000 0.00000000 0.00000000 23.03140897 0.00000000 0.08790674 0.00000000 0.00000000 0.00000000 3.63487976 0.00000000 -0.34246705 0.00000000 0.00000000 0.00000000 1.60650500 0.00000000 0.00000000 1.51062661 0.00000000 0.00000000 0.76103395 0.00000000 0.00000000 0.58071016 0.00000000 0.00000000 0.16556709 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06004158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 452.52303190 0.00231108 0.00000000 0.00000000 0.00000000 107.08195050 0.01856864 0.00000000 0.00000000 0.00000000 34.13102125 0.08721624 0.00000000 0.00000000 0.00000000 12.58703743 0.26902102 0.00000000 0.00000000 0.00000000 4.98119197 0.52128324 0.00000000 0.00000000 0.00000000 2.00703509 0.60271687 0.00000000 0.00000000 0.00000000 0.80083714 0.00000000 1.00000000 0.00000000 0.00000000 0.20178927 0.00000000 0.00000000 1.00000000 0.00000000 0.05789555 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.0804000 1.00000000 0.00000000 0.00000000 0.1990000 0.00000000 1.00000000 0.00000000 0.4940000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.1540000 1.00000000 0.00000000 0.4010000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.3570000 1.00000000 a 14 $ SILICON (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 44773.35808 0.00055915 0.00000000 0.00000000 0.00000000 0.00000000 6717.19921000 0.00432060 0.00000000 0.00000000 0.00000000 0.00000000 1528.89603200 0.02218710 0.00000000 0.00000000 0.00000000 0.00000000 432.54746590 0.08648925 0.00000000 0.00000000 0.00000000 0.00000000 140.61505230 0.24939890 0.00000000 0.00000000 0.00000000 0.00000000 49.85763672 0.46017197 0.00000000 0.00000000 0.00000000 0.00000000 18.43497489 0.34250237 0.00000000 0.00000000 0.00000000 0.00000000 86.53388611 0.00000000 0.02130006 0.00000000 0.00000000 0.00000000 26.62460685 0.00000000 0.09467614 0.00000000 0.00000000 0.00000000 4.49530572 0.00000000 -0.32616265 0.00000000 0.00000000 0.00000000 2.10350457 0.00000000 0.00000000 1.39808039 0.00000000 0.00000000 1.01060949 0.00000000 0.00000000 0.63865787 0.00000000 0.00000000 0.23701751 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08570341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 394.47503630 0.00262857 0.00000000 0.00000000 0.00000000 93.13768310 0.02055626 0.00000000 0.00000000 0.00000000 29.51960874 0.09207026 0.00000000 0.00000000 0.00000000 10.78166379 0.25565890 0.00000000 0.00000000 0.00000000 4.16265748 0.42111707 0.00000000 0.00000000 0.00000000 1.62479730 0.34401746 0.00000000 0.00000000 0.00000000 0.54306660 0.00000000 1.00000000 0.00000000 0.00000000 0.20582074 0.00000000 0.00000000 1.00000000 0.00000000 0.07005349 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.1200000 1.00000000 0.00000000 0.00000000 0.3020000 0.00000000 1.00000000 0.00000000 0.7600000 0.00000000 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(14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 60700.92810 0.00054696 0.00000000 0.00000000 0.00000000 0.00000000 9102.61068500 0.00422972 0.00000000 0.00000000 0.00000000 0.00000000 2071.41660100 0.02174782 0.00000000 0.00000000 0.00000000 0.00000000 586.02476820 0.08510005 0.00000000 0.00000000 0.00000000 0.00000000 190.55395020 0.24799128 0.00000000 0.00000000 0.00000000 0.00000000 67.63038426 0.46703640 0.00000000 0.00000000 0.00000000 0.00000000 25.12730691 0.36434588 0.00000000 0.00000000 0.00000000 0.00000000 112.57463010 0.00000000 0.02167004 0.00000000 0.00000000 0.00000000 34.79555422 0.00000000 0.09360230 0.00000000 0.00000000 0.00000000 6.51155562 0.00000000 -0.26068001 0.00000000 0.00000000 0.00000000 3.23990323 0.00000000 0.00000000 1.28420894 0.00000000 0.00000000 1.54771609 0.00000000 0.00000000 0.66036417 0.00000000 0.00000000 0.40541030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14550651 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 564.36716030 0.00247968 0.00000000 0.00000000 0.00000000 133.42624380 0.01967793 0.00000000 0.00000000 0.00000000 42.46827119 0.08998001 0.00000000 0.00000000 0.00000000 15.61652758 0.25705881 0.00000000 0.00000000 0.00000000 6.10939885 0.43515167 0.00000000 0.00000000 0.00000000 2.44041602 0.34883241 0.00000000 0.00000000 0.00000000 0.83882201 0.00000000 1.00000000 0.00000000 0.00000000 0.31288747 0.00000000 0.00000000 1.00000000 0.00000000 0.10770109 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.2030000 1.00000000 0.00000000 0.00000000 0.5040000 0.00000000 1.00000000 0.00000000 1.2500000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.3350000 1.00000000 0.00000000 0.8690000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.6830000 1.00000000 a 17 $ CHLORINE (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 69507.99094 0.00054315 0.00000000 0.00000000 0.00000000 0.00000000 10426.15688 0.00419905 0.00000000 0.00000000 0.00000000 0.00000000 2373.23340600 0.02159214 0.00000000 0.00000000 0.00000000 0.00000000 671.56420070 0.08459885 0.00000000 0.00000000 0.00000000 0.00000000 218.41999790 0.24757250 0.00000000 0.00000000 0.00000000 0.00000000 77.57224971 0.47016930 0.00000000 0.00000000 0.00000000 0.00000000 28.88881528 0.37436371 0.00000000 0.00000000 0.00000000 0.00000000 127.10527180 0.00000000 0.02518217 0.00000000 0.00000000 0.00000000 39.33958296 0.00000000 0.10786112 0.00000000 0.00000000 0.00000000 7.67406800 0.00000000 -0.27408822 0.00000000 0.00000000 0.00000000 3.87456276 0.00000000 0.00000000 1.32138750 0.00000000 0.00000000 1.83858326 0.00000000 0.00000000 0.68636955 0.00000000 0.00000000 0.50229058 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17962723 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 666.50423280 0.00236327 0.00000000 0.00000000 0.00000000 157.64241690 0.01887930 0.00000000 0.00000000 0.00000000 50.26252098 0.08720634 0.00000000 0.00000000 0.00000000 18.53607811 0.25285613 0.00000000 0.00000000 0.00000000 7.29405328 0.43507155 0.00000000 0.00000000 0.00000000 2.94332490 0.35026513 0.00000000 0.00000000 0.00000000 1.04049708 0.00000000 1.00000000 0.00000000 0.00000000 0.38456415 0.00000000 0.00000000 1.00000000 0.00000000 0.13069643 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.2540000 1.00000000 0.00000000 0.00000000 0.6280000 0.00000000 1.00000000 0.00000000 1.5510000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.4230000 1.00000000 0.00000000 1.0890000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.8270000 1.00000000 a 18 $ ARGON (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 79111.42300 0.00051029 0.00000000 0.00000000 0.00000000 0.00000000 11864.74601 0.00394630 0.00000000 0.00000000 0.00000000 0.00000000 2700.16429700 0.02030707 0.00000000 0.00000000 0.00000000 0.00000000 763.95943480 0.07969183 0.00000000 0.00000000 0.00000000 0.00000000 248.45150560 0.23420624 0.00000000 0.00000000 0.00000000 0.00000000 88.28358100 0.44833849 0.00000000 0.00000000 0.00000000 0.00000000 32.94860707 0.36408167 0.00000000 0.00000000 0.00000000 0.00000000 142.55358000 0.00000000 0.02638741 0.00000000 0.00000000 0.00000000 44.16368801 0.00000000 0.11226434 0.00000000 0.00000000 0.00000000 8.95249950 0.00000000 -0.26178922 0.00000000 0.00000000 0.00000000 4.55469209 0.00000000 0.00000000 1.30024850 0.00000000 0.00000000 2.14440790 0.00000000 0.00000000 0.67197237 0.00000000 0.00000000 0.60708777 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21651432 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 776.77542000 0.00220280 0.00000000 0.00000000 0.00000000 183.80107020 0.01769418 0.00000000 0.00000000 0.00000000 58.69400317 0.08243129 0.00000000 0.00000000 0.00000000 21.70159170 0.24207279 0.00000000 0.00000000 0.00000000 8.58214896 0.42263558 0.00000000 0.00000000 0.00000000 3.49226792 0.34151806 0.00000000 0.00000000 0.00000000 1.26374270 0.00000000 1.00000000 0.00000000 0.00000000 0.46607870 0.00000000 0.00000000 1.00000000 0.00000000 0.15766003 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.3110000 1.00000000 0.00000000 0.00000000 0.7630000 0.00000000 1.00000000 0.00000000 1.8730000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.5430000 1.00000000 0.00000000 1.3250000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.0070000 1.00000000 $END OF BASIS ergo-3.8/basis/cc-pVTZ-DK0000644000175000017500000012336313427502153012021 00000000000000$Basis = cc-pVTZ-DK $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., $ J. Chem. Phys., 110, 7667 (1999). $** $Recontraction for use in Douglas-Kroll calculations: $W.A. de Jong, to be published. $ ************************************************************************ a 1 $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 5 3 0 33.8700000 0.00607730 0.00000000 0.00000000 5.09500000 0.04531760 0.00000000 0.00000000 1.15900000 0.20283640 0.00000000 0.00000000 0.325800000 0.50389270 1.00000000 0.00000000 0.102700000 0.38341370 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 1.40700000 1.00000000 0.00000000 0.388000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.05700000 1.00000000 a 2 $ HELIUM (6s,2p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 6 3 0 234.000000 0.00261270 0.00000000 0.00000000 35.1600000 0.01955880 0.00000000 0.00000000 7.98900000 0.09103160 0.00000000 0.00000000 2.21200000 0.27206430 0.00000000 0.00000000 0.666900000 0.47802870 1.00000000 0.00000000 0.208900000 0.30773220 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 3.04400000 1.00000000 0.00000000 0.758000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.96500000 1.00000000 a 5 $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ S-TYPE FUNCTIONS 10 4 0 5473.00000 0.00066180 -0.00013380 0.00000000 0.00000000 820.900000 0.00440780 -0.00089270 0.00000000 0.00000000 186.800000 0.02213810 -0.00452530 0.00000000 0.00000000 52.8300000 0.08466590 -0.01774370 0.00000000 0.00000000 17.0800000 0.23872010 -0.05370480 0.00000000 0.00000000 5.99900000 0.43496920 -0.11905980 0.00000000 0.00000000 2.20800000 0.34169480 -0.16567270 0.00000000 0.00000000 0.587900000 0.03680600 0.12048820 1.00000000 0.00000000 0.241500000 -0.00952620 0.59597980 0.00000000 0.00000000 0.086100000 0.00236250 0.41068910 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 12.0500000 0.01313990 0.00000000 0.00000000 2.61300000 0.07990350 0.00000000 0.00000000 0.747500000 0.27721020 0.00000000 0.00000000 0.238500000 0.50419510 1.00000000 0.00000000 0.076980000 0.35382800 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 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1.14300000 0.48501630 1.00000000 0.00000000 0.330000000 0.33264290 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.01400000 1.00000000 0.00000000 1.09600000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.54400000 1.00000000 a 13 $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ S-TYPE FUNCTIONS 15 5 0 205500.000 0.00024860 -0.00006490 0.00001500 0.00000000 0.00000000 30780.0000 0.00091830 -0.00024010 0.00005540 0.00000000 0.00000000 7006.00000 0.00343880 -0.00090000 0.00020800 0.00000000 0.00000000 1985.00000 0.01243090 -0.00328260 0.00075790 0.00000000 0.00000000 649.100000 0.04113720 -0.01101700 0.00255170 0.00000000 0.00000000 235.000000 0.11651980 -0.03274300 0.00759090 0.00000000 0.00000000 91.6200000 0.26172170 -0.08097020 0.01897920 0.00000000 0.00000000 37.6700000 0.39539850 -0.15711160 0.03737790 0.00000000 0.00000000 15.9100000 0.28279770 -0.16673950 0.04150270 0.00000000 0.00000000 5.85000000 0.04405950 0.12999490 -0.03624540 0.00000000 0.00000000 2.54200000 -0.00484400 0.56194100 -0.17594550 0.00000000 0.00000000 1.05700000 0.00258500 0.43376330 -0.27479580 0.00000000 0.00000000 0.293100000 -0.00107600 0.03489810 0.11213800 1.00000000 0.00000000 0.145500000 0.00071320 -0.01110080 0.65211090 0.00000000 0.00000000 0.056500000 -0.00017630 0.00212230 0.39237190 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 444.400000 0.00174700 -0.00030760 0.00000000 0.00000000 105.100000 0.01330610 -0.00246460 0.00000000 0.00000000 33.4700000 0.06166230 -0.01093750 0.00000000 0.00000000 12.3300000 0.18823500 -0.03647110 0.00000000 0.00000000 4.86900000 0.36042800 -0.06403940 0.00000000 0.00000000 1.96100000 0.40807220 -0.09706520 0.00000000 0.00000000 0.783400000 0.18847790 0.01488750 1.00000000 0.00000000 0.188800000 0.00979940 0.50271040 0.00000000 0.00000000 0.055570000 -0.00115820 0.59862960 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.109000000 1.00000000 0.00000000 0.333000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.244000000 1.00000000 a 14 $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ S-TYPE FUNCTIONS 15 5 0 254900.000 0.00025290 -0.00006760 0.00001730 0.00000000 0.00000000 38190.0000 0.00090900 -0.00024340 0.00006240 0.00000000 0.00000000 8690.00000 0.00330250 -0.00088630 0.00022720 0.00000000 0.00000000 2462.00000 0.01167590 -0.00315520 0.00080850 0.00000000 0.00000000 804.800000 0.03837950 -0.01053630 0.00270760 0.00000000 0.00000000 291.300000 0.10920470 -0.03128480 0.00805060 0.00000000 0.00000000 113.600000 0.24901270 -0.07852450 0.02042610 0.00000000 0.00000000 46.7500000 0.38994730 -0.15465060 0.04087280 0.00000000 0.00000000 19.8200000 0.29988300 -0.17868180 0.04943000 0.00000000 0.00000000 7.70800000 0.05534980 0.08341920 -0.02599520 0.00000000 0.00000000 3.34000000 -0.00397100 0.54854150 -0.19151910 0.00000000 0.00000000 1.40200000 0.00254940 0.47674480 -0.31672530 0.00000000 0.00000000 0.438700000 -0.00102490 0.04632360 0.09892720 1.00000000 0.00000000 0.207000000 0.00060010 -0.01032120 0.68073320 0.00000000 0.00000000 0.079440000 -0.00015200 0.00211040 0.39280830 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 481.500000 0.00207450 -0.00043810 0.00000000 0.00000000 113.900000 0.01566440 -0.00342470 0.00000000 0.00000000 36.2300000 0.07195180 -0.01540230 0.00000000 0.00000000 13.3400000 0.21348970 -0.04899310 0.00000000 0.00000000 5.25200000 0.39027290 -0.08541920 0.00000000 0.00000000 2.12000000 0.39321550 -0.11190970 0.00000000 0.00000000 0.856100000 0.13238430 0.06205260 1.00000000 0.00000000 0.252800000 0.00398580 0.55137070 0.00000000 0.00000000 0.078890000 0.00032510 0.52390860 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.159000000 1.00000000 0.00000000 0.481000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.336000000 1.00000000 a 15 $ PHOSPHORUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ S-TYPE FUNCTIONS 15 5 0 312400.000 0.00025710 -0.00007020 -0.00001930 0.00000000 0.00000000 46800.0000 0.00090200 -0.00024650 -0.00006770 0.00000000 0.00000000 10650.0000 0.00318530 -0.00087320 -0.00024010 0.00000000 0.00000000 3018.00000 0.01100550 -0.00303270 -0.00083340 0.00000000 0.00000000 986.800000 0.03583590 -0.01004730 -0.00276990 0.00000000 0.00000000 357.400000 0.10218610 -0.02974360 -0.00820760 0.00000000 0.00000000 139.600000 0.23572070 -0.07546660 -0.02106520 0.00000000 0.00000000 57.6300000 0.38152040 -0.15046880 -0.04263100 0.00000000 0.00000000 24.6000000 0.31560270 -0.18783910 -0.05582500 0.00000000 0.00000000 10.1200000 0.06996210 0.04039870 0.01402840 0.00000000 0.00000000 4.28300000 -0.00178540 0.53081690 0.19811700 0.00000000 0.00000000 1.80500000 0.00213120 0.51516520 0.35174650 0.00000000 0.00000000 0.615800000 -0.00082190 0.05905240 -0.07897000 1.00000000 0.00000000 0.278200000 0.00042550 -0.00891090 -0.70084740 0.00000000 0.00000000 0.105500000 -0.00011250 0.00201790 -0.40118580 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 504.900000 0.00253660 -0.00060280 0.00000000 0.00000000 119.400000 0.01894260 -0.00455520 0.00000000 0.00000000 37.9600000 0.08567060 -0.02080470 0.00000000 0.00000000 13.9500000 0.24511210 -0.06186350 0.00000000 0.00000000 5.45700000 0.42256980 -0.10881450 0.00000000 0.00000000 2.17700000 0.36777690 -0.10521490 0.00000000 0.00000000 0.801000000 0.07712830 0.15375470 1.00000000 0.00000000 0.287700000 -0.00375870 0.57646540 0.00000000 0.00000000 0.097140000 0.00159240 0.42272720 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.216000000 1.00000000 0.00000000 0.652000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.452000000 1.00000000 a 16 $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ S-TYPE FUNCTIONS 15 5 0 374100.000 0.00026380 -0.00007330 0.00002130 0.00000000 0.00000000 56050.0000 0.00090620 -0.00025210 0.00007320 0.00000000 0.00000000 12760.0000 0.00312470 -0.00087250 0.00025350 0.00000000 0.00000000 3615.00000 0.01056030 -0.00296040 0.00085990 0.00000000 0.00000000 1183.00000 0.03400350 -0.00970960 0.00282830 0.00000000 0.00000000 428.800000 0.09692190 -0.02862290 0.00834970 0.00000000 0.00000000 167.800000 0.22525820 -0.07312040 0.02156380 0.00000000 0.00000000 69.4700000 0.37355120 -0.14709610 0.04407140 0.00000000 0.00000000 29.8400000 0.32628780 -0.19357290 0.06074060 0.00000000 0.00000000 12.7200000 0.08361290 0.01282660 -0.00517100 0.00000000 0.00000000 5.24400000 0.00044290 0.51947490 -0.20668340 0.00000000 0.00000000 2.21900000 0.00162150 0.53755120 -0.37965250 0.00000000 0.00000000 0.776700000 -0.00061130 0.06702650 0.08850350 1.00000000 0.00000000 0.349000000 0.00029570 -0.00882730 0.71393360 0.00000000 0.00000000 0.132200000 -0.00008270 0.00217660 0.38967980 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 574.400000 0.00265830 -0.00068040 0.00000000 0.00000000 135.800000 0.01976010 -0.00506300 0.00000000 0.00000000 43.1900000 0.08938400 -0.02348890 0.00000000 0.00000000 15.8700000 0.25525380 -0.06865260 0.00000000 0.00000000 6.20800000 0.43372500 -0.12376980 0.00000000 0.00000000 2.48300000 0.35412240 -0.09639320 0.00000000 0.00000000 0.868800000 0.06174600 0.22857390 1.00000000 0.00000000 0.322900000 -0.00500470 0.56883320 0.00000000 0.00000000 0.109800000 0.00209330 0.36650180 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.269000000 1.00000000 0.00000000 0.819000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.557000000 1.00000000 a 17 $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ S-TYPE FUNCTIONS 15 5 0 456100.000 0.00026450 -0.00007470 0.00002260 0.00000000 0.00000000 68330.0000 0.00089050 -0.00025150 0.00007610 0.00000000 0.00000000 15550.0000 0.00299340 -0.00084920 0.00025720 0.00000000 0.00000000 4405.00000 0.00988710 -0.00281280 0.00085150 0.00000000 0.00000000 1439.00000 0.03156060 -0.00915190 0.00277860 0.00000000 0.00000000 520.400000 0.09037110 -0.02699030 0.00820520 0.00000000 0.00000000 203.100000 0.21344060 -0.06993300 0.02149330 0.00000000 0.00000000 83.9600000 0.36467720 -0.14269060 0.04452760 0.00000000 0.00000000 36.2000000 0.33773870 -0.19788530 0.06466800 0.00000000 0.00000000 15.8300000 0.10068100 -0.01432830 0.00419110 0.00000000 0.00000000 6.33400000 0.00307320 0.50365070 -0.20927520 0.00000000 0.00000000 2.69400000 0.00103730 0.55842340 -0.40332470 0.00000000 0.00000000 0.976800000 -0.00036950 0.07686560 0.08270710 1.00000000 0.00000000 0.431300000 0.00015200 -0.00805000 0.72560820 0.00000000 0.00000000 0.162500000 -0.00005020 0.00224040 0.38961930 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 663.300000 0.00267410 -0.00072530 0.00000000 0.00000000 156.800000 0.01977150 -0.00534740 0.00000000 0.00000000 49.9800000 0.08949910 -0.02497610 0.00000000 0.00000000 18.4200000 0.25675020 -0.07300050 0.00000000 0.00000000 7.24000000 0.43663740 -0.13389230 0.00000000 0.00000000 2.92200000 0.34932060 -0.09403340 0.00000000 0.00000000 1.02200000 0.05835890 0.26277000 1.00000000 0.00000000 0.381800000 -0.00455450 0.56404640 0.00000000 0.00000000 0.130100000 0.00226370 0.34134190 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.04600000 1.00000000 0.00000000 0.344000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.706000000 1.00000000 a 18 $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ S-TYPE FUNCTIONS 15 5 0 545000.000 0.00026760 -0.00007660 0.00002390 0.00000000 0.00000000 81640.0000 0.00088510 -0.00025340 0.00007920 0.00000000 0.00000000 18580.0000 0.00291150 -0.00083750 0.00026200 0.00000000 0.00000000 5261.00000 0.00941070 -0.00271270 0.00084830 0.00000000 0.00000000 1717.00000 0.02972520 -0.00873700 0.00274020 0.00000000 0.00000000 619.900000 0.08521890 -0.02572150 0.00807740 0.00000000 0.00000000 241.600000 0.20354650 -0.06726130 0.02135140 0.00000000 0.00000000 99.7900000 0.35626370 -0.13893100 0.04476530 0.00000000 0.00000000 43.1500000 0.34610000 -0.20033270 0.06756130 0.00000000 0.00000000 19.1400000 0.11641620 -0.03538760 0.01198760 0.00000000 0.00000000 7.48800000 0.00550380 0.48964280 -0.21091740 0.00000000 0.00000000 3.20500000 0.00047260 0.57320400 -0.42215210 0.00000000 0.00000000 1.19600000 -0.00014350 0.08534900 0.07824180 1.00000000 0.00000000 0.520400000 0.00002700 -0.00701770 0.73373620 0.00000000 0.00000000 0.195400000 -0.00002230 0.00224710 0.39047070 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 761.800000 0.00267460 -0.00075300 0.00000000 0.00000000 180.200000 0.01965630 -0.00550910 0.00000000 0.00000000 57.5000000 0.08922680 -0.02589190 0.00000000 0.00000000 21.2400000 0.25725320 -0.07595870 0.00000000 0.00000000 8.38800000 0.43839400 -0.14098260 0.00000000 0.00000000 3.41600000 0.34635530 -0.09233380 0.00000000 0.00000000 1.20600000 0.05643120 0.28348980 1.00000000 0.00000000 0.452300000 -0.00520530 0.56175010 0.00000000 0.00000000 0.154500000 0.00163510 0.32504100 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.410000000 1.00000000 0.00000000 1.25400000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.890000000 1.00000000 a 31 $ GALLIUM (20s,13p,9d,1f) -> [6s,5p,2d,1f] $ S-TYPE FUNCTIONS 20 6 0 6558157.30 0.00018240 -0.00005780 0.00002210 0.00000520 0.00000000 0.00000000 982025.340 0.00051770 -0.00016420 0.00006290 0.00001470 0.00000000 0.00000000 223467.690 0.00139080 -0.00044210 0.00016930 0.00003970 0.00000000 0.00000000 63288.2910 0.00347630 -0.00110880 0.00042480 0.00009960 0.00000000 0.00000000 20642.9400 0.00864750 -0.00277700 0.00106430 0.00024950 0.00000000 0.00000000 7450.52240 0.02158240 -0.00701130 0.00269360 0.00063220 0.00000000 0.00000000 2905.07440 0.05331920 -0.01776300 0.00683600 0.00160230 0.00000000 0.00000000 1204.21000 0.12304670 -0.04306710 0.01671060 0.00393050 0.00000000 0.00000000 524.304540 0.24183020 -0.09429790 0.03700630 0.00868720 0.00000000 0.00000000 237.465630 0.34866100 -0.16823330 0.06822330 0.01616960 0.00000000 0.00000000 110.578660 0.28136750 -0.19205580 0.08154000 0.01925080 0.00000000 0.00000000 51.3746240 0.07706930 0.03221300 -0.01541470 -0.00335860 0.00000000 0.00000000 24.4408460 0.00071990 0.50677760 -0.31460480 -0.07972490 0.00000000 0.00000000 11.7685910 0.00150650 0.51191300 -0.47061330 -0.12257690 0.00000000 0.00000000 5.34211900 -0.00070460 0.10137580 0.12040010 0.03716850 0.00000000 0.00000000 2.49503600 0.00029040 -0.00051930 0.73341750 0.26209870 0.00000000 0.00000000 1.09877300 -0.00012170 0.00195370 0.40503720 0.26854820 0.00000000 0.00000000 0.260180000 0.00004810 -0.00041320 0.01701350 -0.34431440 0.00000000 0.00000000 0.127079000 -0.00003560 0.00030490 -0.00675040 -0.56916160 1.00000000 0.00000000 0.054408000 0.00001020 -0.00008780 0.00153230 -0.26399510 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 8050.16740 0.00066190 -0.00025240 0.00004150 0.00000000 0.00000000 1907.53610 0.00359450 -0.00137350 0.00022160 0.00000000 0.00000000 618.627460 0.01704460 -0.00658950 0.00109300 0.00000000 0.00000000 235.324170 0.06327070 -0.02488680 0.00400970 0.00000000 0.00000000 98.8996460 0.17729080 -0.07278760 0.01221630 0.00000000 0.00000000 44.2482150 0.34246400 -0.14757980 0.02367190 0.00000000 0.00000000 20.6174290 0.38630450 -0.17465220 0.03100830 0.00000000 0.00000000 9.78051600 0.18017100 0.04268810 -0.01491850 0.00000000 0.00000000 4.44123800 0.02127970 0.42731030 -0.07379160 0.00000000 0.00000000 1.96404500 0.00111430 0.49155160 -0.12637410 0.00000000 0.00000000 0.833578000 0.00027550 0.17520720 0.02018860 0.00000000 0.00000000 0.193445000 0.00001090 0.00607730 0.50704750 1.00000000 0.00000000 0.056117000 -0.00000370 -0.00070790 0.59919330 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 3 0 244.147410 0.00214940 0.00000000 0.00000000 73.0675950 0.01668930 0.00000000 0.00000000 27.5920810 0.07024910 0.00000000 0.00000000 11.5465180 0.19004390 0.00000000 0.00000000 5.04862800 0.32401550 0.00000000 0.00000000 2.17846500 0.36672580 0.00000000 0.00000000 0.900253000 0.27728400 0.00000000 0.00000000 0.337327000 0.09638940 1.00000000 0.00000000 0.116900000 0.00376280 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.288100000 1.00000000 a 32 $ GERMANIUM (20s,13p,9d,1f) -> [6s,5p,2d,1f] $ S-TYPE FUNCTIONS 20 6 0 7447966.80 0.00018220 -0.00005800 0.00002240 -0.00000580 0.00000000 0.00000000 1115318.20 0.00051450 -0.00016400 0.00006340 -0.00001640 0.00000000 0.00000000 253842.650 0.00137230 -0.00043840 0.00016960 -0.00004370 0.00000000 0.00000000 71915.2850 0.00339540 -0.00108810 0.00042120 -0.00010870 0.00000000 0.00000000 23470.1810 0.00833890 -0.00269140 0.00104250 -0.00026890 0.00000000 0.00000000 8477.49180 0.02052810 -0.00669520 0.00259780 -0.00067070 0.00000000 0.00000000 3308.39080 0.05019630 -0.01678820 0.00653140 -0.00168440 0.00000000 0.00000000 1372.60540 0.11567250 -0.04047220 0.01584800 -0.00409990 0.00000000 0.00000000 598.220070 0.22977110 -0.08916040 0.03535320 -0.00913280 0.00000000 0.00000000 271.386020 0.34143760 -0.16124290 0.06577380 -0.01713940 0.00000000 0.00000000 126.977950 0.29377180 -0.19616580 0.08403950 -0.02185650 0.00000000 0.00000000 60.2220650 0.09384290 -0.00380050 0.00095670 -0.00056390 0.00000000 0.00000000 28.0185820 0.00386640 0.47255660 -0.28728650 0.07988170 0.00000000 0.00000000 13.5175220 0.00096160 0.53956290 -0.49054440 0.14113290 0.00000000 0.00000000 6.30940600 -0.00045210 0.12793420 0.04428110 -0.01658380 0.00000000 0.00000000 2.90453400 0.00016450 0.00190200 0.73118890 -0.28562000 0.00000000 0.00000000 1.28755600 -0.00008400 0.00189520 0.45406730 -0.32256000 0.00000000 0.00000000 0.336552000 0.00003470 -0.00041820 0.02298900 0.32700010 1.00000000 0.00000000 0.167732000 -0.00002440 0.00028920 -0.00799700 0.60184510 0.00000000 0.00000000 0.071069000 0.00000670 -0.00008090 0.00170800 0.27126670 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 6979.59820 0.00090450 -0.00034980 0.00006910 0.00000000 0.00000000 1654.16480 0.00502900 -0.00195830 0.00038550 0.00000000 0.00000000 536.028650 0.02376710 -0.00933280 0.00184770 0.00000000 0.00000000 203.537130 0.08587060 -0.03469450 0.00685290 0.00000000 0.00000000 85.2375300 0.22645300 -0.09527650 0.01902900 0.00000000 0.00000000 37.8419620 0.39057110 -0.17593100 0.03509600 0.00000000 0.00000000 17.4065120 0.35116180 -0.14218210 0.02849020 0.00000000 0.00000000 7.88149200 0.10417950 0.19344150 -0.04875350 0.00000000 0.00000000 3.53321300 0.00359880 0.52747650 -0.12544420 0.00000000 0.00000000 1.52147300 0.00184740 0.39072850 -0.11832180 0.00000000 0.00000000 0.562704000 -0.00039290 0.05511540 0.14127070 1.00000000 0.00000000 0.199093000 0.00018170 -0.00306570 0.57323810 0.00000000 0.00000000 0.067031000 -0.00005790 0.00119690 0.44327180 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 3 0 282.239110 0.00195670 0.00000000 0.00000000 84.5499570 0.01537720 0.00000000 0.00000000 32.0736560 0.06601680 0.00000000 0.00000000 13.4974950 0.18297130 0.00000000 0.00000000 5.95855000 0.32140800 0.00000000 0.00000000 2.61078800 0.37176200 0.00000000 0.00000000 1.10398700 0.27796500 0.00000000 0.00000000 0.424049000 0.08934750 1.00000000 0.00000000 0.152000000 0.00306890 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.345800000 1.00000000 a 33 $ ARSENIC (20s,13p,9d,1f) -> [6s,5p,2d,1f] $ S-TYPE FUNCTIONS 20 6 0 8482339.60 0.00018140 -0.00005800 0.00002270 -0.00000630 0.00000000 0.00000000 1270150.90 0.00050930 -0.00016310 0.00006380 -0.00001760 0.00000000 0.00000000 289056.960 0.00134990 -0.00043330 0.00016940 -0.00004690 0.00000000 0.00000000 81879.8490 0.00330920 -0.00106530 0.00041660 -0.00011530 0.00000000 0.00000000 26716.5640 0.00803460 -0.00260560 0.00102010 -0.00028220 0.00000000 0.00000000 9647.58420 0.01953520 -0.00639630 0.00250680 -0.00069430 0.00000000 0.00000000 3764.11950 0.04731550 -0.01588300 0.00624650 -0.00172840 0.00000000 0.00000000 1561.56560 0.10884320 -0.03808190 0.01505130 -0.00417680 0.00000000 0.00000000 680.814670 0.21824050 -0.08430600 0.03377510 -0.00936220 0.00000000 0.00000000 309.241190 0.33326980 -0.15436630 0.06336680 -0.01770650 0.00000000 0.00000000 145.257360 0.30430710 -0.19811320 0.08559970 -0.02390340 0.00000000 0.00000000 69.7390480 0.11170210 -0.03376100 0.01455100 -0.00440500 0.00000000 0.00000000 31.7703250 0.00746350 0.43763850 -0.26216090 0.07807180 0.00000000 0.00000000 15.3917570 0.00030410 0.55866160 -0.50182630 0.15524420 0.00000000 0.00000000 7.34152600 -0.00014220 0.15570080 -0.01995560 0.00426610 0.00000000 0.00000000 3.32371600 0.00001950 0.00501040 0.72276350 -0.30255790 0.00000000 0.00000000 1.48586700 -0.00003320 0.00168030 0.49409810 -0.36915500 0.00000000 0.00000000 0.421086000 0.00001310 -0.00036070 0.02906330 0.30520980 1.00000000 0.00000000 0.211500000 -0.00000850 0.00022870 -0.00879750 0.63303800 0.00000000 0.00000000 0.088974000 0.00000230 -0.00006480 0.00183130 0.28109110 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 7423.86140 0.00093840 -0.00036850 0.00008190 0.00000000 0.00000000 1759.51660 0.00513350 -0.00203000 0.00045220 0.00000000 0.00000000 570.229160 0.02410040 -0.00961030 0.00214040 0.00000000 0.00000000 216.579970 0.08676450 -0.03561900 0.00797080 0.00000000 0.00000000 90.7342520 0.22827850 -0.09761590 0.02191100 0.00000000 0.00000000 40.3087910 0.39203170 -0.17970070 0.04081930 0.00000000 0.00000000 18.5555020 0.34893800 -0.14148780 0.03110870 0.00000000 0.00000000 8.39654300 0.10183760 0.20437060 -0.05669840 0.00000000 0.00000000 3.76736700 0.00327340 0.53780500 -0.15176850 0.00000000 0.00000000 1.62970100 0.00177290 0.37875160 -0.12090540 0.00000000 0.00000000 0.568263000 -0.00042390 0.04527740 0.21364160 1.00000000 0.00000000 0.222503000 0.00021700 -0.00503370 0.58252640 0.00000000 0.00000000 0.080405000 -0.00006790 0.00143310 0.36321290 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 3 0 321.019610 0.00182050 0.00000000 0.00000000 96.2493050 0.01442000 0.00000000 0.00000000 36.6449630 0.06289100 0.00000000 0.00000000 15.4939650 0.17763570 0.00000000 0.00000000 6.89113800 0.31958020 0.00000000 0.00000000 3.05483100 0.37609630 0.00000000 0.00000000 1.31424100 0.27777050 0.00000000 0.00000000 0.513430000 0.08375820 1.00000000 0.00000000 0.187700000 0.00262210 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.415800000 1.00000000 a 34 $ SELENIUM (20s,13p,9d,1f) -> [6s,5p,2d,1f] $ S-TYPE FUNCTIONS 20 6 0 9563600.00 0.00018150 -0.00005830 0.00002300 -0.00000680 0.00000000 0.00000000 1432100.00 0.00050720 -0.00016320 0.00006440 -0.00001890 0.00000000 0.00000000 325910.000 0.00133640 -0.00043090 0.00017020 -0.00005000 0.00000000 0.00000000 92312.0000 0.00324890 -0.00105060 0.00041510 -0.00012180 0.00000000 0.00000000 30116.0000 0.00780650 -0.00254330 0.00100610 -0.00029520 0.00000000 0.00000000 10872.0000 0.01876620 -0.00616930 0.00244210 -0.00071730 0.00000000 0.00000000 4240.10000 0.04503780 -0.01517460 0.00603130 -0.00176980 0.00000000 0.00000000 1758.40000 0.10333110 -0.03618850 0.01443780 -0.00424880 0.00000000 0.00000000 766.590000 0.20864310 -0.08035930 0.03252280 -0.00956020 0.00000000 0.00000000 348.430000 0.32565040 -0.14866310 0.06145610 -0.01820880 0.00000000 0.00000000 164.030000 0.31223470 -0.19865250 0.08655750 -0.02563760 0.00000000 0.00000000 79.1420000 0.12761320 -0.05618470 0.02480760 -0.00773710 0.00000000 0.00000000 35.5240000 0.01086890 0.40680120 -0.24177340 0.07635680 0.00000000 0.00000000 17.3050000 -0.00031790 0.56989140 -0.50710510 0.16652650 0.00000000 0.00000000 8.37840000 0.00015150 0.18121220 -0.07051220 0.02318910 0.00000000 0.00000000 3.74050000 -0.00011260 0.00821580 0.71244840 -0.31779540 0.00000000 0.00000000 1.68900000 0.00001930 0.00137420 0.52436400 -0.41070460 0.00000000 0.00000000 0.509270000 -0.00001100 -0.00026850 0.03438120 0.30118160 1.00000000 0.00000000 0.255200000 0.00000780 0.00015050 -0.00908460 0.65875380 0.00000000 0.00000000 0.106510000 -0.00000180 -0.00004720 0.00190730 0.27856220 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 8004.30000 0.00095380 -0.00038000 0.00009160 0.00000000 0.00000000 1896.90000 0.00512090 -0.00205430 0.00049720 0.00000000 0.00000000 614.710000 0.02388420 -0.00966490 0.00233190 0.00000000 0.00000000 233.500000 0.08587780 -0.03576460 0.00870230 0.00000000 0.00000000 97.8560000 0.22652200 -0.09832110 0.02390080 0.00000000 0.00000000 43.5140000 0.39076990 -0.18176160 0.04502590 0.00000000 0.00000000 20.0630000 0.35032440 -0.14468770 0.03406280 0.00000000 0.00000000 9.11270000 0.10401710 0.20327030 -0.06083090 0.00000000 0.00000000 4.10630000 0.00358390 0.54205190 -0.17159800 0.00000000 0.00000000 1.79490000 0.00172290 0.37619970 -0.12435980 0.00000000 0.00000000 0.624320000 -0.00042300 0.04263220 0.26939840 1.00000000 0.00000000 0.246150000 0.00020750 -0.00465570 0.57435330 0.00000000 0.00000000 0.088917000 -0.00006800 0.00158910 0.32631190 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 3 0 361.850000 0.00170930 0.00000000 0.00000000 108.550000 0.01362450 0.00000000 0.00000000 41.4330000 0.06030850 0.00000000 0.00000000 17.5790000 0.17327390 0.00000000 0.00000000 7.86270000 0.31821940 0.00000000 0.00000000 3.51800000 0.37988240 0.00000000 0.00000000 1.53480000 0.27730160 0.00000000 0.00000000 0.608130000 0.07917930 1.00000000 0.00000000 0.222000000 0.00230990 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.462000000 1.00000000 a 35 $ BROMINE (20s,13p,9d,1f) -> [6s,5p,2d,1f] $ S-TYPE FUNCTIONS 20 6 0 10639000.0 0.00018320 -0.00005910 0.00002360 -0.00000720 0.00000000 0.00000000 1593400.00 0.00050940 -0.00016460 0.00006570 -0.00002020 0.00000000 0.00000000 362610.000 0.00133530 -0.00043250 0.00017260 -0.00005300 0.00000000 0.00000000 102700.000 0.00322220 -0.00104660 0.00041760 -0.00012840 0.00000000 0.00000000 33501.0000 0.00767070 -0.00251030 0.00100310 -0.00030830 0.00000000 0.00000000 12093.0000 0.01824390 -0.00602290 0.00240750 -0.00074070 0.00000000 0.00000000 4715.90000 0.04338260 -0.01467340 0.00589160 -0.00181090 0.00000000 0.00000000 1955.60000 0.09914260 -0.03479010 0.01401020 -0.00431900 0.00000000 0.00000000 852.610000 0.20107060 -0.07733870 0.03160980 -0.00973290 0.00000000 0.00000000 387.670000 0.31912120 -0.14424750 0.06008770 -0.01864830 0.00000000 0.00000000 182.680000 0.31793740 -0.19854610 0.08723090 -0.02706790 0.00000000 0.00000000 88.2450000 0.14066610 -0.07262610 0.03248420 -0.01051400 0.00000000 0.00000000 39.2630000 0.01386110 0.38096630 -0.22581440 0.07475650 0.00000000 0.00000000 19.2340000 -0.00084140 0.57614700 -0.50935210 0.17534220 0.00000000 0.00000000 9.40570000 0.00039820 0.20336290 -0.11062660 0.03991530 0.00000000 0.00000000 4.16010000 -0.00022260 0.01122990 0.70182180 -0.33010970 0.00000000 0.00000000 1.89950000 0.00006780 0.00104300 0.54779880 -0.44630030 0.00000000 0.00000000 0.604720000 -0.00003380 -0.00017080 0.03935710 0.29570420 1.00000000 0.00000000 0.301140000 0.00002210 0.00007290 -0.00899680 0.68106960 0.00000000 0.00000000 0.125150000 -0.00000520 -0.00003180 0.00194680 0.27856270 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 8676.50000 0.00096060 -0.00038810 0.00010010 0.00000000 0.00000000 2055.90000 0.00505510 -0.00205570 0.00053300 0.00000000 0.00000000 666.230000 0.02341540 -0.00960850 0.00248080 0.00000000 0.00000000 253.100000 0.08414140 -0.03550990 0.00925950 0.00000000 0.00000000 106.120000 0.22296160 -0.09812870 0.02552860 0.00000000 0.00000000 47.2420000 0.38806570 -0.18285760 0.04861250 0.00000000 0.00000000 21.8250000 0.35345480 -0.14983130 0.03768640 0.00000000 0.00000000 9.96840000 0.10853210 0.19596550 -0.06310360 0.00000000 0.00000000 4.51710000 0.00423390 0.54336980 -0.18789880 0.00000000 0.00000000 1.99820000 0.00169540 0.37924480 -0.13193070 0.00000000 0.00000000 0.709880000 -0.00042840 0.04341210 0.29766620 1.00000000 0.00000000 0.281450000 0.00019800 -0.00403300 0.57239460 0.00000000 0.00000000 0.102040000 -0.00006900 0.00171140 0.30638960 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 3 0 403.830000 0.00162480 0.00000000 0.00000000 121.170000 0.01300680 0.00000000 0.00000000 46.3450000 0.05828810 0.00000000 0.00000000 19.7210000 0.16985770 0.00000000 0.00000000 8.86240000 0.31726280 0.00000000 0.00000000 3.99620000 0.38311520 0.00000000 0.00000000 1.76360000 0.27641350 0.00000000 0.00000000 0.706190000 0.07534320 1.00000000 0.00000000 0.263900000 0.00206960 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.551500000 1.00000000 a 36 $ KRYPTON (20s,13p,9d,1f) -> [6s,5p,2d,1f] $ S-TYPE FUNCTIONS 20 6 0 11718113.0 0.00018590 -0.00006030 0.00002430 -0.00000770 0.00000000 0.00000000 1754604.40 0.00051500 -0.00016710 0.00006730 -0.00002150 0.00000000 0.00000000 399281.320 0.00134320 -0.00043700 0.00017600 -0.00005620 0.00000000 0.00000000 113084.570 0.00321950 -0.00105040 0.00042310 -0.00013510 0.00000000 0.00000000 36885.9250 0.00760090 -0.00249840 0.00100800 -0.00032180 0.00000000 0.00000000 13312.2090 0.01790600 -0.00593660 0.00239540 -0.00076560 0.00000000 0.00000000 5189.98830 0.04221500 -0.01433540 0.00581200 -0.00185550 0.00000000 0.00000000 2151.65970 0.09603490 -0.03379010 0.01373260 -0.00439740 0.00000000 0.00000000 938.032510 0.19522970 -0.07509340 0.03098450 -0.00990920 0.00000000 0.00000000 426.557320 0.31372920 -0.14090970 0.05916390 -0.01907270 0.00000000 0.00000000 201.066600 0.32194350 -0.19819550 0.08779570 -0.02830000 0.00000000 0.00000000 97.0976050 0.15107300 -0.08472450 0.03828210 -0.01281720 0.00000000 0.00000000 42.9987240 0.01642370 0.35971040 -0.21338200 0.07345970 0.00000000 0.00000000 21.1770750 -0.00125970 0.57935000 -0.51029730 0.18259520 0.00000000 0.00000000 10.4267520 0.00059510 0.22223110 -0.14289050 0.05464340 0.00000000 0.00000000 4.58500800 -0.00031190 0.01395420 0.69217990 -0.34077580 0.00000000 0.00000000 2.11760300 0.00011070 0.00072000 0.56594830 -0.47711080 0.00000000 0.00000000 0.707057000 -0.00005380 -0.00007860 0.04399800 0.29069700 1.00000000 0.00000000 0.349225000 0.00003360 -0.00000050 -0.00862850 0.70034630 0.00000000 0.00000000 0.144821000 -0.00000790 -0.00001720 0.00195710 0.27935830 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 9366.30900 0.00097070 -0.00039750 0.00010770 0.00000000 0.00000000 2219.55430 0.00500770 -0.00206390 0.00056220 0.00000000 0.00000000 719.452880 0.02301610 -0.00957570 0.00259640 0.00000000 0.00000000 273.464460 0.08255710 -0.03530130 0.00967460 0.00000000 0.00000000 114.752250 0.21953840 -0.09795030 0.02676800 0.00000000 0.00000000 51.1555690 0.38524100 -0.18386100 0.05142690 0.00000000 0.00000000 23.6826760 0.35632220 -0.15484020 0.04093470 0.00000000 0.00000000 10.8754840 0.11303590 0.18871470 -0.06443150 0.00000000 0.00000000 4.95513100 0.00492190 0.54452530 -0.20117540 0.00000000 0.00000000 2.21726700 0.00166310 0.38265230 -0.13908480 0.00000000 0.00000000 0.806410000 -0.00042540 0.04423060 0.31635350 1.00000000 0.00000000 0.322154000 0.00020460 -0.00444280 0.57251390 0.00000000 0.00000000 0.117619000 -0.00006210 0.00130020 0.29218570 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 9 3 0 446.161330 0.00156460 0.00000000 0.00000000 133.964770 0.01254140 0.00000000 0.00000000 51.3459070 0.05671990 0.00000000 0.00000000 21.9169060 0.16709030 0.00000000 0.00000000 9.89372500 0.31642180 0.00000000 0.00000000 4.49252700 0.38581200 0.00000000 0.00000000 2.00229300 0.27537810 0.00000000 0.00000000 0.808409000 0.07220210 1.00000000 0.00000000 0.300600000 0.00189660 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.662200000 1.00000000 ergo-3.8/basis/cc-pwCVDZ0000644000175000017500000005011213427502153011766 00000000000000$ Basis = cc-pwCVDZ $ $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar $Elements References $-------- ---------- $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ Polarization and/or diffuse functions $Elements References $-------- ---------- $B - Ne: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Al - Ar: $ ************************************************************************ a 1 $ HYDROGEN (4s,1p) -> [2s,1p] $ S-TYPE FUNCTIONS 4 2 0 13.0100000 0.01968500 0.00000000 1.9620000 0.13797700 0.00000000 0.4446000 0.47814800 0.00000000 0.1220000 0.50124000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.7270000 1.00000000 a 2 $ HELIUM (4s,1p) -> [2s,1p] $ S-TYPE FUNCTIONS 4 2 0 38.3600000 0.02380900 0.00000000 5.7700000 0.15489100 0.00000000 1.2400000 0.46998700 0.00000000 0.2976000 0.51302700 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.2750000 1.00000000 a 5 $ BORON (9s,4p,1d) -> [3s,2p,1d] $ BORON Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 4570.00000000 0.00069600 -0.00013900 0.00000000 0.00000000 685.90000000 0.00535300 -0.00109700 0.00000000 0.00000000 156.50000000 0.02713400 -0.00544400 0.00000000 0.00000000 44.47000000 0.10138000 -0.02191600 0.00000000 0.00000000 14.48000000 0.27205500 -0.05975100 0.00000000 0.00000000 5.13100000 0.44840300 -0.13873200 0.00000000 0.00000000 1.89800000 0.29012300 -0.13148200 0.00000000 0.00000000 0.33290000 0.01432200 0.53952600 0.00000000 0.00000000 0.10430000 -0.00348600 0.58077400 1.00000000 0.00000000 2.46300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 6.00100000 0.03548100 0.00000000 0.00000000 1.24100000 0.19807200 0.00000000 0.00000000 0.33640000 0.50523000 0.00000000 0.00000000 0.95380000 0.47949900 1.00000000 0.00000000 4.56600000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.34300000 1.00000000 a 6 $ CARBON (9s,4p,1d) -> [3s,2p,1d] $ CARBON Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 6665.00000000 0.00069200 -0.00014600 0.00000000 0.00000000 1000.00000000 0.00532900 -0.00115400 0.00000000 0.00000000 228.00000000 0.02707700 -0.00572500 0.00000000 0.00000000 64.71000000 0.10171800 -0.02331200 0.00000000 0.00000000 21.06000000 0.27474000 -0.06395500 0.00000000 0.00000000 7.49500000 0.44856400 -0.14998100 0.00000000 0.00000000 2.79700000 0.28507400 -0.12726200 0.00000000 0.00000000 0.52150000 0.01520400 0.54452900 0.00000000 0.00000000 0.15960000 -0.00319100 0.58049600 1.00000000 0.00000000 3.33900000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 9.43900000 0.03810900 0.00000000 0.00000000 2.00200000 0.20948000 0.00000000 0.00000000 0.54560000 0.50855700 0.00000000 0.00000000 0.15170000 0.46884200 1.00000000 0.00000000 7.23500000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.55000000 1.00000000 a 7 $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] $ NITROGEN Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 9046.00000000 0.00070000 -0.00015300 0.00000000 0.00000000 1357.00000000 0.00538900 -0.00120800 0.00000000 0.00000000 309.30000000 0.02740600 -0.00599200 0.00000000 0.00000000 87.73000000 0.10320700 -0.02454400 0.00000000 0.00000000 28.56000000 0.27872300 -0.06745900 0.00000000 0.00000000 10.21000000 0.44854000 -0.15807800 0.00000000 0.00000000 3.83800000 0.27823800 -0.12183100 0.00000000 0.00000000 0.74660000 0.01544000 0.54900300 0.00000000 0.00000000 0.22480000 -0.00286400 0.57881500 1.00000000 0.00000000 4.32000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 13.55000000 0.03991900 0.00000000 0.00000000 2.91700000 0.21716900 0.00000000 0.00000000 0.79730000 0.51031900 0.00000000 0.00000000 0.21850000 0.46221400 1.00000000 0.00000000 10.23900000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.81700000 1.00000000 a 8 $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] $ OXYGEN Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 11720.00000 0.00071000 -0.00016000 0.00000000 0.00000000 1759.00000000 0.00547000 -0.00126300 0.00000000 0.00000000 400.80000000 0.02783700 -0.00626700 0.00000000 0.00000000 113.70000000 0.10480000 -0.02571600 0.00000000 0.00000000 37.03000000 0.28306200 -0.07092400 0.00000000 0.00000000 13.27000000 0.44871900 -0.16541100 0.00000000 0.00000000 5.02500000 0.27095200 -0.11695500 0.00000000 0.00000000 1.01300000 0.01545800 0.55736800 0.00000000 0.00000000 0.30230000 -0.00258500 0.57275900 1.00000000 0.00000000 5.45900000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 17.70000000 0.04301800 0.00000000 0.00000000 3.85400000 0.22891300 0.00000000 0.00000000 1.04600000 0.50872800 0.00000000 0.00000000 0.27530000 0.46053100 1.00000000 0.00000000 13.32000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.18500000 1.00000000 a 9 $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] $ FLUORINE Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 14710.00000 0.00072100 -0.00016500 0.00000000 0.00000000 2207.00000000 0.00555300 -0.00130800 0.00000000 0.00000000 502.80000000 0.02826700 -0.00649500 0.00000000 0.00000000 142.60000000 0.10644400 -0.02669100 0.00000000 0.00000000 46.47000000 0.28681400 -0.07369000 0.00000000 0.00000000 16.70000000 0.44864100 -0.17077600 0.00000000 0.00000000 6.35600000 0.26476100 -0.11232700 0.00000000 0.00000000 1.31600000 0.01533300 0.56281400 0.00000000 0.00000000 0.38970000 -0.00233200 0.56877800 1.00000000 0.00000000 6.72400000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 22.67000000 0.04487800 0.00000000 0.00000000 4.97700000 0.23571800 0.00000000 0.00000000 1.34700000 0.50852100 0.00000000 0.00000000 0.34710000 0.45812000 1.00000000 0.00000000 16.80300000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.64000000 1.00000000 a 10 $ NEON (9s,4p,1d) -> [3s,2p,1d] $ NEON Tight (1s,1p) $ S-TYPE FUNCTIONS 10 4 0 17880.00000 0.00073800 -0.00017200 0.00000000 0.00000000 2683.00000000 0.00567700 -0.00135700 0.00000000 0.00000000 611.50000000 0.02888300 -0.00673700 0.00000000 0.00000000 173.50000000 0.10854000 -0.02766300 0.00000000 0.00000000 56.64000000 0.29090700 -0.07620800 0.00000000 0.00000000 20.42000000 0.44832400 -0.17522700 0.00000000 0.00000000 7.81000000 0.25802600 -0.10703800 0.00000000 0.00000000 1.65300000 0.01506300 0.56705000 0.00000000 0.00000000 0.48690000 -0.00210000 0.56521600 1.00000000 0.00000000 8.11600000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 28.39000000 0.04608700 0.00000000 0.00000000 6.27000000 0.24018100 0.00000000 0.00000000 1.69500000 0.50874400 0.00000000 0.00000000 0.43170000 0.45566000 1.00000000 0.00000000 20.65800000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.20200000 1.00000000 a 13 $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] $ ALUMINUM Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 0.00000000 9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 0.00000000 2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 0.00000000 620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 0.00000000 202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 0.00000000 73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 0.00000000 28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 0.00000000 11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 0.00000000 3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 0.00000000 1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.00000000 0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.00000000 0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 0.00000000 3.59900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 258.80000000 0.00406847 -0.00074805 0.00000000 0.00000000 60.89000000 0.03068150 -0.00545796 0.00000000 0.00000000 19.14000000 0.12914900 -0.02453710 0.00000000 0.00000000 6.88100000 0.32083100 -0.05821380 0.00000000 0.00000000 2.57400000 0.45381500 -0.09837560 0.00000000 0.00000000 0.95720000 0.27506600 -0.02600640 0.00000000 0.00000000 0.20990000 0.01908070 0.46402000 0.00000000 0.00000000 0.05986000 -0.00312848 0.64887000 1.00000000 0.00000000 0.92800000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.18900000 1.00000000 0.00000000 1.79200000 0.00000000 1.00000000 a 14 $ SILICON (12s,8p,1d) -> [4s,3p,1d] $ SILICON Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 0.00000000 11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 0.00000000 2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 0.00000000 763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 0.00000000 249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 0.00000000 90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 0.00000000 35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 0.00000000 14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 0.00000000 4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 0.00000000 1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.00000000 0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.00000000 0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 0.00000000 4.49900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 315.90000000 0.00392656 -0.00085830 0.00000000 0.00000000 74.42000000 0.02988110 -0.00630328 0.00000000 0.00000000 23.48000000 0.12721200 -0.02882550 0.00000000 0.00000000 8.48800000 0.32094300 -0.06945600 0.00000000 0.00000000 3.21700000 0.45542900 -0.11949300 0.00000000 0.00000000 1.22900000 0.26856300 -0.01995810 0.00000000 0.00000000 0.29640000 0.01883360 0.51026800 0.00000000 0.00000000 0.08768000 -0.00262431 0.60038200 1.00000000 0.00000000 1.38800000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.27500000 1.00000000 0.00000000 2.27700000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d] $ PHOSPHORUS Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 0.00000000 14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 0.00000000 3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 0.00000000 917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 0.00000000 299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 0.00000000 108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 0.00000000 42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 0.00000000 17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 0.00000000 4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 0.00000000 1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.00000000 0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.00000000 0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 0.00000000 5.47400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 370.50000000 0.00395005 -0.00095983 0.00000000 0.00000000 87.33000000 0.03024920 -0.00711177 0.00000000 0.00000000 27.59000000 0.12955400 -0.03271220 0.00000000 0.00000000 10.00000000 0.32759400 -0.07957840 0.00000000 0.00000000 3.82500000 0.45699200 -0.13501600 0.00000000 0.00000000 1.49400000 0.25308600 -0.00910585 0.00000000 0.00000000 0.39210000 0.01687980 0.53780200 0.00000000 0.00000000 0.11860000 -0.00207093 0.56906600 1.00000000 0.00000000 1.93900000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.37300000 1.00000000 0.00000000 2.76000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,8p,1d) -> [4s,3p,1d] $ SULFUR Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 0.00000000 16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 0.00000000 3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 0.00000000 1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 0.00000000 349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 0.00000000 126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 0.00000000 49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 0.00000000 20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 0.00000000 5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 0.00000000 2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.00000000 0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.00000000 0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 0.00000000 6.50100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 399.70000000 0.00447541 -0.00116251 0.00000000 0.00000000 94.19000000 0.03417080 -0.00865664 0.00000000 0.00000000 29.75000000 0.14425000 -0.03908860 0.00000000 0.00000000 10.77000000 0.35392800 -0.09346250 0.00000000 0.00000000 4.11900000 0.45908500 -0.14799400 0.00000000 0.00000000 1.62500000 0.20638300 0.03019040 0.00000000 0.00000000 0.47260000 0.01021410 0.56157300 0.00000000 0.00000000 0.14070000 -0.00006031 0.53477600 1.00000000 0.00000000 2.50300000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.47900000 1.00000000 0.00000000 3.21100000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] $ CHLORINE Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 0.00000000 19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 0.00000000 4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 0.00000000 1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 0.00000000 403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 0.00000000 145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 0.00000000 56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 0.00000000 23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 0.00000000 6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 0.00000000 2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.00000000 0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.00000000 0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 0.00000000 7.59100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 417.60000000 0.00525982 -0.00143570 0.00000000 0.00000000 98.33000000 0.03983320 -0.01077960 0.00000000 0.00000000 31.04000000 0.16465500 -0.04700750 0.00000000 0.00000000 11.19000000 0.38732200 -0.11103000 0.00000000 0.00000000 4.24900000 0.45707200 -0.15327500 0.00000000 0.00000000 1.62400000 0.15163600 0.08946090 0.00000000 0.00000000 0.53220000 0.00181615 0.57944400 0.00000000 0.00000000 0.16200000 0.00188296 0.48327200 1.00000000 0.00000000 3.09200000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.60000000 1.00000000 0.00000000 3.70100000 0.00000000 1.00000000 a 18 $ ARGON (12s,8p,1d) -> [4s,3p,1d] $ ARGON Tight (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 0.00000000 21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 0.00000000 4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 0.00000000 1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 0.00000000 459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 0.00000000 165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 0.00000000 64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 0.00000000 26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 0.00000000 7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 0.00000000 2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.00000000 0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.00000000 0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 0.00000000 8.74200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 453.70000000 0.00570555 -0.00160655 0.00000000 0.00000000 106.80000000 0.04304600 -0.01217140 0.00000000 0.00000000 33.73000000 0.17659100 -0.05207890 0.00000000 0.00000000 12.13000000 0.40686300 -0.12373700 0.00000000 0.00000000 4.59400000 0.45254900 -0.15161900 0.00000000 0.00000000 1.67800000 0.12280100 0.14242500 0.00000000 0.00000000 0.59090000 -0.00445996 0.58450100 0.00000000 0.00000000 0.18520000 0.00205225 0.43754000 1.00000000 0.00000000 3.71100000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.73800000 1.00000000 0.00000000 4.25100000 0.00000000 1.00000000 ergo-3.8/basis/6-31G0000755000175000017500000007701413427502153011000 00000000000000$ Basis = 6-31G $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Zn $ $ REFERENCE $ Elements References $ -------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $ Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $ Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $ K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $ ** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 18.7311370 0.03349460 0.00000000 2.8253937 0.23472695 0.00000000 0.6401217 0.81375733 0.00000000 0.1612778 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 a 3 $ LITHIUM (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 642.4189200 0.00214260 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 2.3249184 0.00894150 0.00000000 0.6324306 0.14100950 0.00000000 0.0790534 0.94536370 0.00000000 0.0359620 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 1264.5857000 0.00194480 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.1964631 0.05598020 0.00000000 0.7478133 0.26155060 0.00000000 0.2199663 0.79397230 0.00000000 0.0823099 0.00000000 1.00000000 a 5 $ BORON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 2068.8823000 0.00186630 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 4.7279710 0.07459760 0.00000000 1.1903377 0.30784670 0.00000000 0.3594117 0.74345680 0.00000000 0.1267512 0.00000000 1.00000000 a 6 $ CARBON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 3047.5249000 0.00183470 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 7.8682724 0.06899910 0.00000000 1.8812885 0.31642400 0.00000000 0.5442493 0.74430830 0.00000000 0.1687144 0.00000000 1.00000000 a 7 $ NITROGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 4173.5110000 0.00183480 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 11.6263580 0.06758000 0.00000000 2.7162800 0.32390700 0.00000000 0.7722180 0.74089500 0.00000000 0.2120313 0.00000000 1.00000000 a 8 $ OXYGEN (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 5484.6717000 0.00183110 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 15.5396160 0.07087430 0.00000000 3.5999336 0.33975280 0.00000000 1.0137618 0.72715860 0.00000000 0.2700058 0.00000000 1.00000000 a 9 $ FLUORINE (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 7001.1713000 0.00181960 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 20.8479500 0.07162900 0.00000000 4.8083080 0.34591200 0.00000000 1.3440700 0.72247000 0.00000000 0.3581514 0.00000000 1.00000000 a 10 $ NEON (10s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 10 3 0 8425.8515300 0.00188435 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 26.5321310 0.07190959 0.00000000 6.1017550 0.34951337 0.00000000 1.6962715 0.71994051 0.00000000 0.4458187 0.00000000 1.00000000 a 11 $ SODIUM (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 150.9630000 0.00500170 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 189.1800000 0.00492810 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 239.6680000 0.00460290 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 292.7180000 0.00443826 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 339.4780000 0.00456462 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 423.7350000 0.00406100 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 491.7650000 0.00398940 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (16s,10p) -> [4s,3p] $ S-TYPE FUNCTIONS 16 4 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 575.8910000 0.00380665 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 a 25 ! MANGANESE (22s,16p,4d) -> [5s,4p,2d] ! s functions 22 5 0 56347.1400000 1.771580E-03 0.0000000 0.0000000 0.0000000 0.0000000 8460.9430000 1.357081E-02 0.0000000 0.0000000 0.0000000 0.0000000 1927.3250000 6.690605E-02 0.0000000 0.0000000 0.0000000 0.0000000 543.2343000 2.318541E-01 0.0000000 0.0000000 0.0000000 0.0000000 173.9905000 4.799046E-01 0.0000000 0.0000000 0.0000000 0.0000000 59.3600500 3.495737E-01 0.0000000 0.0000000 0.0000000 0.0000000 1165.4120000 0.0000000 2.388751E-03 0.0000000 0.0000000 0.0000000 277.3276000 0.0000000 3.181708E-02 0.0000000 0.0000000 0.0000000 89.4727800 0.0000000 1.254670E-01 0.0000000 0.0000000 0.0000000 33.4825600 0.0000000 -2.955431E-02 0.0000000 0.0000000 0.0000000 13.5403700 0.0000000 -6.175160E-01 0.0000000 0.0000000 0.0000000 5.5579720 0.0000000 -4.544458E-01 0.0000000 0.0000000 0.0000000 45.8353200 0.0000000 0.0000000 -3.665856E-03 0.0000000 0.0000000 15.1877700 0.0000000 0.0000000 7.231971E-02 0.0000000 0.0000000 6.5007100 0.0000000 0.0000000 2.544486E-01 0.0000000 0.0000000 2.7515830 0.0000000 0.0000000 -2.910380E-01 0.0000000 0.0000000 1.1454040 0.0000000 0.0000000 -7.359860E-01 0.0000000 0.0000000 0.4536870 0.0000000 0.0000000 -1.997617E-01 0.0000000 0.0000000 1.7579990 0.0000000 0.0000000 0.0000000 0.05628572 0.0000000 0.6670220 0.0000000 0.0000000 0.0000000 0.2897491 0.0000000 0.1051290 0.0000000 0.0000000 0.0000000 -1.1406530 0.0000000 0.0384180 0.0000000 0.0000000 0.0000000 0.0000000 1.000000E+00 ! p functions 16 4 0 1165.4120000 3.977318E-03 0.0000000 0.0000000 0.0000000 277.3276000 3.103112E-02 0.0000000 0.0000000 0.0000000 89.4727800 1.351894E-01 0.0000000 0.0000000 0.0000000 33.4825600 3.457387E-01 0.0000000 0.0000000 0.0000000 13.5403700 4.629205E-01 0.0000000 0.0000000 0.0000000 5.5579720 2.090592E-01 0.0000000 0.0000000 0.0000000 45.8353200 0.0000000 -6.887578E-03 0.0000000 0.0000000 15.1877700 0.0000000 -2.846816E-02 0.0000000 0.0000000 6.5007100 0.0000000 6.031832E-02 0.0000000 0.0000000 2.7515830 0.0000000 3.938961E-01 0.0000000 0.0000000 1.1454040 0.0000000 5.013769E-01 0.0000000 0.0000000 0.4536870 0.0000000 1.792264E-01 0.0000000 0.0000000 1.7579990 0.0000000 0.0000000 -0.5035024 0.0000000 0.6670220 0.0000000 0.0000000 0.2345011 0.0000000 0.1051290 0.0000000 0.0000000 0.9141257 0.0000000 0.0384180 0.0000000 0.0000000 0.0000000 1.00000000 ! d functions 4 2 0 20.9435500 8.672702E-02 0.0000000 5.5104860 3.841883E-01 0.0000000 1.6650380 7.069071E-01 0.0000000 0.4617330 0.0000000 1.0000000 a 30 ! ZINC (22s,16p,4d) -> [5s,4p,2d] ! s functions 22 5 0 82400.9400000 1.743329E-03 0.0000000 0.0000000 0.0000000 0.0000000 12372.5500000 1.335966E-02 0.0000000 0.0000000 0.0000000 0.0000000 2818.3510000 6.594365E-02 0.0000000 0.0000000 0.0000000 0.0000000 794.5717000 2.294151E-01 0.0000000 0.0000000 0.0000000 0.0000000 254.7232000 4.785453E-01 0.0000000 0.0000000 0.0000000 0.0000000 87.1388000 3.537753E-01 0.0000000 0.0000000 0.0000000 0.0000000 1732.5690000 0.0000000 2.361459E-03 0.0000000 0.0000000 0.0000000 412.7149000 0.0000000 3.150177E-02 0.0000000 0.0000000 0.0000000 133.6780000 0.0000000 1.272774E-01 0.0000000 0.0000000 0.0000000 50.3858500 0.0000000 -2.145928E-02 0.0000000 0.0000000 0.0000000 20.5835800 0.0000000 -6.197652E-01 0.0000000 0.0000000 0.0000000 8.5059400 0.0000000 -4.590180E-01 0.0000000 0.0000000 0.0000000 69.3649200 0.0000000 0.0000000 -4.440098E-03 0.0000000 0.0000000 23.6208200 0.0000000 0.0000000 7.505253E-02 0.0000000 0.0000000 10.1847100 0.0000000 0.0000000 2.533111E-01 0.0000000 0.0000000 4.3340820 0.0000000 0.0000000 -2.881897E-01 0.0000000 0.0000000 1.8109180 0.0000000 0.0000000 -7.267052E-01 0.0000000 0.0000000 0.7148410 0.0000000 0.0000000 -2.133439E-01 0.0000000 0.0000000 2.8238420 0.0000000 0.0000000 0.0000000 0.04898543 0.0000000 1.0395430 0.0000000 0.0000000 0.0000000 0.2592793 0.0000000 0.1432640 0.0000000 0.0000000 0.0000000 -1.1157110 0.0000000 0.0492960 0.0000000 0.0000000 0.0000000 0.0000000 1.000000E+00 ! p functions 16 4 0 1732.5690000 3.963125E-03 0.0000000 0.0000000 0.0000000 412.7149000 3.113411E-02 0.0000000 0.0000000 0.0000000 133.6780000 1.363931E-01 0.0000000 0.0000000 0.0000000 50.3858500 3.501266E-01 0.0000000 0.0000000 0.0000000 20.5835800 4.623179E-01 0.0000000 0.0000000 0.0000000 8.5059400 2.004995E-01 0.0000000 0.0000000 0.0000000 69.3649200 0.0000000 -7.689262E-03 0.0000000 0.0000000 23.6208200 0.0000000 -2.997982E-02 0.0000000 0.0000000 10.1847100 0.0000000 7.082411E-02 0.0000000 0.0000000 4.3340820 0.0000000 4.046141E-01 0.0000000 0.0000000 1.8109180 0.0000000 4.882325E-01 0.0000000 0.0000000 0.7148410 0.0000000 1.751970E-01 0.0000000 0.0000000 2.8238420 0.0000000 0.0000000 -0.1586763 0.0000000 1.0395430 0.0000000 0.0000000 0.08379327 0.0000000 0.1432640 0.0000000 0.0000000 0.9840547 0.0000000 0.0492960 0.0000000 0.0000000 0.0000000 1.00000000 ! d functions 4 2 0 33.7076400 9.262648E-02 0.0000000 9.0611060 4.002980E-01 0.0000000 2.7383830 6.896608E-01 0.0000000 0.7302940 0.0000000 1.0000000 ergo-3.8/basis/ecp-sdd-DZ0000644000175000017500000015534613427502153012137 00000000000000************************************************************************ * * * Effective Core Potentials * * Valence basis set corresponding to pseudo basis * * * * Stuttgart Relativistic ECP Basis Sets * * * * http://www.theochem.uni-stuttgart.de/pseudopotentials/index.en.html * * * ************************************************************************ * REFERENCES * * Ref 1: P. Fuentealba, H. Preuss, H. Stoll, L. v. Szentpaly, * Chem. Phys. Lett. 89, 418 (1982). * Ref 2: L. v. Szentpaly, P. Fuentealba, H. Preuss, H. Stoll, * Chem. Phys. Lett. 93, 555 (1982). * Ref 3: P. Fuentealba, H. Stoll, L. v. Szentpaly, P. Schwerdtfeger, H. Preuss, * J. Phys. B 16, L323 (1983). * Ref 4: H. Stoll, P. Fuentealba, P. Schwerdtfeger, J. Flad, L. v. Szentpaly, * H. Preuss, J. Chem. Phys. 81, 2732 (1984). * Ref 5: P. Fuentealba, L. v. Szentpaly, H. Preuss, H. Stoll, * J. Phys. B 18, 1287 (1985). * Ref 6: U. Wedig, M. Dolg, H. Stoll, H. Preuss in Quantum Chemistry: * The Challenge of Transition Metals and Coordination Chemistry, * A. Veillard, Reidel, Dordrecht (1986), p.79. * Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * Ref 8: G. Igel-Mann, H. Stoll, H. Preuss, Mol. Phys. 65, 1321 (1988). * Ref 9: M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 90, 1730 (1989). * Ref 10: P. Schwerdtfeger, M. Dolg, W.H.E. Schwarz, G.A. Bowmaker, P.D.W. Boyd, * J. Chem. Phys. 91, 1762 (1989). * Ref 11: M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta 75, * 173 (1989). * Ref 12: D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, * Theor. Chim. Acta 77, 123 (1990). * Ref 13: M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, * J. Chem. Phys. 94, 1360 (1991). * Ref 14: W. Kuechle, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 74, 1245 (1991). * Ref 15: M. Dolg, P. Fulde, W. Kuechle, C.-S. Neumann, H. Stoll, * J. Chem. Phys. 94, 3011 (1991). * Ref 16: M. Dolg, H. Stoll, H.-J. Flad, H. Preuss, J. Chem. Phys. 97, 1162 * (1992). * Ref 17: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). * Ref 18: M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 85, 441 (1993). * Ref 19: M. Dolg, H. Stoll, H. Preuss, R.M. Pitzer, J. Phys. Chem. 97, 5852 * (1993). * Ref 20: U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Mol. Phys. 78, 1211 (1993). * Ref 21: W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100, 7535 (1994). * Ref 22: A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995). * Ref 23: T. Leininger, A. Nicklass, W. K"uchle, H. Stoll, M. Dolg and A. Bergner, * Chem. Phys. Lett. 255, 274 (1996). * Ref 24: T. Leininger, A. Nicklass, H. Stoll, M. Dolg, P. Schwerdtfeger, * J. Chem. Phys. 105, 1052 (1996). * Ref 25: T. Leininger, A. Berning, A. Nicklass, H. Stoll, H.-J. Werner, H.-J. Flad, * Chem. Phys. 217, 19 (1997). * Ref 26: F. Schautz, H.-J. Flad, M. Dolg, Theor. Chem. Acc. 99, 231 (1998). * Ref 27: Y. Wang, M. Dolg, Theor. Chem. Acc. 100, 124 (1998). * Ref 28: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000). * Ref 29: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000). * Ref 30: J.M.L. Martin, A. Sundermann, J. Chem. Phys. 114, 3408 (2001). * Ref 31: X. Cao, M. Dolg, J. Chem. Phys. 115, 7348 (2001); cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 581, 139 (2002). * Ref 32: H. Stoll, B. Metz, M. Dolg, J. Comput. Chem. 23, 767 (2002). * Ref 33: X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118, 487 (2003); * cf. also X. Cao, M. Dolg, J. Molec. Struct. (Theochem) 673, 203 (2004). * Ref 34: W. Kuechle, to be published. * Ref 35: K.A. Peterson, J. Chem. Phys. 119, 11099 (2003). * Ref 36: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 119, 11113 (2003). * Ref 37: D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys. (in press) * ************************************************************************ A 3 $ O-LITHIUM(+1) ECP-SDF-DZ $ S TYPE FUNCTIONS 4 2 0 3.04732704 0.00655500 0.00000000 0.60357898 -0.14040101 0.00000000 0.06913799 0.62375599 0.00000000 0.02650200 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 0.83715802 0.04350700 0.00000000 0.17194098 0.22964901 0.00000000 0.05207900 0.56294900 0.00000000 0.01917200 0.00000000 1.00000000 A 5 $ O-BORON(+3) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.69056000 -0.27220800 0.00000000 0.98366600 0.20112800 0.00000000 0.25697900 0.57776300 0.00000000 0.09503800 0.00000000 0.46051000 $ P TYPE FUNCTIONS 4 2 0 5.39991300 0.03494100 0.00000000 1.27121700 0.18683400 0.00000000 0.36190900 0.46846300 0.00000000 0.10766100 0.00000000 0.51606900 A 6 $ O-CARBON(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.26310100 0.49654800 0.00000000 1.77318600 -0.42239100 0.00000000 0.40861900 -0.59935600 0.00000000 0.13917500 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 8.38302500 -0.03854400 0.00000000 1.99313200 -0.20318500 0.00000000 0.55954300 -0.49817600 0.00000000 0.15612600 0.00000000 0.48114300 A 7 $ O-NITROGEN(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 32.65683900 -0.01379400 0.00000000 4.58918900 0.12912900 0.00000000 0.70625100 -0.56809400 0.00000000 0.21639900 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 12.14697400 -0.04129600 0.00000000 2.88426500 -0.21400900 0.00000000 0.80856400 -0.50278300 0.00000000 0.22216300 0.00000000 1.00000000 A 8 $ O-OXYGEN(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 47.10551900 -0.01440800 0.00000000 5.91134600 0.12956800 0.00000000 0.97648300 -0.56311800 0.00000000 0.29607000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 16.69221800 0.04485600 0.00000000 3.90070200 0.22613000 0.00000000 1.07825300 0.50018800 0.00000000 0.28418900 0.00000000 1.00000000 A 9 $ O-FLUORINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 7.17643900 -0.23988300 0.00000000 3.81548400 0.15202600 0.00000000 1.02788200 0.61370900 0.00000000 0.33612800 0.00000000 0.44408100 $ P TYPE FUNCTIONS 4 2 0 22.09520700 0.05226600 0.00000000 4.96809300 0.23451700 0.00000000 1.36211400 0.50226500 0.00000000 0.35332100 0.00000000 0.46140900 A 11 $ O-SODIUM(+1) ECP-SDF-DZ $ S TYPE FUNCTIONS 4 2 0 2.60333633 0.00882400 0.00000000 0.51721698 -0.18322700 0.00000000 0.05819600 0.65201700 0.00000000 0.02314100 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 0.49920601 0.01854700 0.00000000 0.07921898 0.27621102 0.00000000 0.02994600 0.58700401 0.00000000 0.01260500 0.00000000 1.00000000 A 12 $ O-MAGNESIUM(+2) ECP-SDF-2s1p $ S TYPE FUNCTIONS 3 2 0 1.61669000 0.14113800 0.00000000 1.11015700 -0.30259300 0.00000000 0.07033300 0.00000000 1.00000000 $ P TYPE FUNCTIONS 1 1 0 0.07642700 1.00000000 A 13 $ O-ALUMINIUM(+3) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.78633700 -0.04641100 0.00000000 1.14363500 0.27054300 0.00000000 0.17002700 -0.62523400 0.00000000 0.06732400 0.00000000 0.50841900 $ P TYPE FUNCTIONS 4 2 0 0.98379400 0.05203600 0.00000000 0.35824500 -0.15509400 0.00000000 0.13815800 -0.53258400 0.00000000 0.04497500 0.00000000 -0.46398900 A 14 $ O-SILICON(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 4.01437800 -0.03950800 0.00000000 1.39370700 0.29615000 0.00000000 0.25165800 -0.59975200 0.00000000 0.10018000 0.00000000 -0.55590200 $ P TYPE FUNCTIONS 4 2 0 1.10248100 -0.08458300 0.00000000 0.58312700 0.18574800 0.00000000 0.20867500 0.55485200 0.00000000 0.06914700 0.00000000 -0.44034000 $ D TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 A 15 $ O-PHOSPHORUS(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 6.72230800 -0.03245500 0.00000000 1.62406300 0.28505600 0.00000000 0.33192900 -0.64691400 0.00000000 0.12081900 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.28322100 -0.05596200 0.00000000 0.59972500 0.28636300 0.00000000 0.22775900 0.55225700 0.00000000 0.08442400 0.00000000 1.00000000 A 16 $ O-SULFUR(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 6.83351800 -0.04387500 0.00000000 2.07773800 0.31989400 0.00000000 0.41912100 -0.66123300 0.00000000 0.15323700 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.81713900 -0.07922700 0.00000000 0.85507000 0.26367100 0.00000000 0.31205300 0.58068200 0.00000000 0.10168700 0.00000000 1.00000000 A 17 $ O-CHLORINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 13.32240500 -0.02134900 0.00000000 2.33363000 0.29398500 0.00000000 0.52646300 -0.65342800 0.00000000 0.19094900 0.00000000 -0.53519300 $ P TYPE FUNCTIONS 4 2 0 2.75093600 -0.07105900 0.00000000 1.13597400 0.22167100 0.00000000 0.42523500 0.55745600 0.00000000 0.14244900 0.00000000 0.39080700 A 19 $ O-POTASSIUM(+9) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 8.31351000 0.10121500 0.00000000 0.00000000 0.00000000 3.79675700 -0.43179600 0.00000000 0.00000000 0.00000000 0.74093700 0.67493500 0.00000000 0.00000000 0.00000000 0.30178900 0.00000000 0.28630000 0.00000000 0.00000000 0.03501800 0.00000000 0.00000000 -0.72964300 0.00000000 0.01604900 0.00000000 0.00000000 0.00000000 -0.38022900 $ P TYPE FUNCTIONS 6 4 0 21.66442700 0.01170600 0.00000000 0.00000000 0.00000000 1.11396800 0.39741600 0.00000000 0.00000000 0.00000000 0.47133100 0.48715800 0.00000000 0.00000000 0.00000000 0.19155000 0.00000000 0.22240100 0.00000000 0.00000000 0.04800000 0.00000000 0.00000000 1.00000000 0.00000000 0.01700000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.79400000 1.00000000 A 20 $ O-CALCIUM(+10) ECP-MWB-5s5p3d $ S TYPE FUNCTIONS 6 5 0 12.30752100 0.05874000 0.00000000 0.00000000 0.00000000 0.00000000 4.39315100 -0.40134400 0.00000000 0.00000000 0.00000000 0.00000000 0.93797500 0.00000000 0.59287500 0.00000000 0.00000000 0.00000000 0.42168800 0.00000000 0.00000000 -0.22361600 0.00000000 0.00000000 0.05801700 0.00000000 0.00000000 0.00000000 0.77588600 0.00000000 0.02322200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 5 0 5.97428600 -0.08230200 0.00000000 0.00000000 0.00000000 0.00000000 1.56740600 0.34651100 0.00000000 0.00000000 0.00000000 0.00000000 0.65624200 0.00000000 0.56014700 0.00000000 0.00000000 0.00000000 0.25849800 0.00000000 0.00000000 0.22877300 0.00000000 0.00000000 0.08100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 3 0 7.23170000 0.05036000 0.00000000 0.00000000 1.96486900 0.17334300 0.00000000 0.00000000 0.62030300 0.30197800 0.56014700 0.00000000 0.18126000 0.00000000 0.43805500 0.22877300 0.04910700 0.00000000 0.00000000 0.46472000 A 21 $ O-SCANDIUM(+11) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 10.00926000 1.00789600 0.00000000 0.00000000 0.00000000 0.00000000 8.47076200 -1.17665500 0.00000000 0.00000000 0.00000000 0.00000000 4.17911600 -0.80264700 0.00000000 0.00000000 0.00000000 0.00000000 1.06920800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.44124800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06443200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02720000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 41.71184600 0.02091200 0.00000000 0.00000000 0.00000000 6.02601500 -1.00732900 0.00000000 0.00000000 0.00000000 2.71599500 -0.80264700 0.25364400 0.00000000 0.00000000 1.05691400 0.00000000 0.79264300 0.00000000 0.00000000 0.37694100 0.00000000 0.00000000 1.00000000 0.00000000 0.07416100 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 16.27354800 0.03555900 0.00000000 4.80004900 0.16935600 0.00000000 1.54129300 0.42044600 0.25364400 0.46818000 0.61731400 0.79264300 0.12279900 0.00000000 1.00000000 A 24 $ O-CHROMIUM(+14) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 14.05345000 0.88562400 0.00000000 0.00000000 0.00000000 0.00000000 11.73521800 -1.03013200 0.00000000 0.00000000 0.00000000 0.00000000 5.90491500 -0.82672900 0.00000000 0.00000000 0.00000000 0.00000000 1.63466500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.66293100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09780000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03770500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 51.31766400 0.02967200 0.00000000 0.00000000 0.00000000 0.00000000 9.32149800 -1.01276000 0.00000000 0.00000000 0.00000000 0.00000000 3.74112100 -0.82672900 0.25774600 0.00000000 0.00000000 0.00000000 1.51021400 0.00000000 0.78591700 0.00000000 0.00000000 0.00000000 0.53795600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09340800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02664500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 26.78143900 0.03497000 0.00000000 8.23164000 0.17219500 0.00000000 2.78164500 0.42703200 0.25774600 0.90367800 0.59293900 0.78591700 0.24925800 0.00000000 1.00000000 A 25 $ O-MANGANESE(+15) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 15.56400100 1.09978900 0.00000000 0.00000000 0.00000000 0.00000000 13.28692800 -1.30585100 0.00000000 0.00000000 0.00000000 0.00000000 6.13728100 -0.76802400 0.00000000 0.00000000 0.00000000 0.00000000 1.76598300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.71377400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09832800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03709700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 27.43206100 0.08385100 0.00000000 0.00000000 0.00000000 0.00000000 11.36687300 -1.06496500 0.00000000 0.00000000 0.00000000 0.00000000 4.45254000 -0.76802400 0.20265200 0.00000000 0.00000000 0.00000000 1.85345900 0.00000000 0.83175400 0.00000000 0.00000000 0.00000000 0.64518000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10304400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02829600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 29.51422300 0.03716200 0.00000000 8.96282400 0.18274500 0.00000000 3.02796700 0.43560700 0.20265200 0.98329200 0.57705300 0.83175400 0.27032500 0.00000000 1.00000000 A 26 $ O-IRON(+16) ECP-MDF-5s4p2d $ S TYPE FUNCTIONS 7 5 0 20.51302800 0.23471400 0.00000000 0.00000000 0.00000000 0.00000000 9.77679200 -0.87752700 0.00000000 0.00000000 0.00000000 0.00000000 4.57359900 -0.34163600 0.00000000 0.00000000 0.00000000 0.00000000 1.94991000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.76648800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10079800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03751600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 63.12532600 0.02714700 0.00000000 0.00000000 0.00000000 11.65685500 -1.01187500 0.00000000 0.00000000 0.00000000 5.17866100 -0.34163600 0.21516800 0.00000000 0.00000000 2.03553200 0.00000000 0.82509500 0.00000000 0.00000000 0.70881800 0.00000000 0.00000000 1.00000000 0.00000000 0.11016800 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 33.66679000 0.03652900 0.00000000 10.23569500 0.18282500 0.00000000 3.46648800 0.43706900 0.21516800 1.12729600 0.57517800 0.82509500 0.30824700 0.00000000 1.00000000 A 27 $ O-COBALT(+17) ECP-MDF-5s4p2d $ S TYPE FUNCTIONS 7 5 0 20.90800100 0.39805300 0.00000000 0.00000000 0.00000000 0.00000000 13.90623400 -0.64905200 0.00000000 0.00000000 0.00000000 0.00000000 7.32854300 -0.72345300 0.00000000 0.00000000 0.00000000 0.00000000 2.13632400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.85282200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10669200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03934600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 67.03444300 0.02937000 0.00000000 0.00000000 0.00000000 13.26233400 -1.01362600 0.00000000 0.00000000 0.00000000 5.96065000 -0.72345300 0.20386500 0.00000000 0.00000000 2.27194000 0.00000000 0.83364500 0.00000000 0.00000000 0.78891100 0.00000000 0.00000000 1.00000000 0.00000000 0.11835500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 36.84052000 0.03805600 0.00000000 11.17367500 0.18892500 0.00000000 3.79756400 0.44105100 0.20386500 1.23926200 0.56569700 0.83364500 0.33940000 0.00000000 1.00000000 A 28 $ O-NICKEL(+18) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 23.45799100 0.34542400 0.00000000 0.00000000 0.00000000 0.00000000 14.86939200 -0.59501200 0.00000000 0.00000000 0.00000000 0.00000000 8.05415400 -0.72484900 0.00000000 0.00000000 0.00000000 0.00000000 2.31982400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.92346200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10995500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04013400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 78.03878000 0.02700800 0.00000000 0.00000000 0.00000000 0.00000000 14.77444000 -1.01208100 0.00000000 0.00000000 0.00000000 0.00000000 6.15135200 -0.72484900 0.20219500 0.00000000 0.00000000 0.00000000 2.49642100 0.00000000 0.83392000 0.00000000 0.00000000 0.00000000 0.86670200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12649900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03178400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 40.78904800 0.03842500 0.00000000 12.34760100 0.19149800 0.00000000 4.20704900 0.44307500 0.20219500 1.37541300 0.56121600 0.83392000 0.09000000 0.00000000 1.00000000 A 29 $ O-COPPER(+19) ECP-MDF-5s5p2d $ S TYPE FUNCTIONS 7 5 0 27.69632000 0.23113200 0.00000000 0.00000000 0.00000000 0.00000000 13.50535000 -0.65681100 0.00000000 0.00000000 0.00000000 0.00000000 8.81535500 -0.54587500 0.00000000 0.00000000 0.00000000 0.00000000 2.38080500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.95261600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11266200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04048600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 93.50432700 0.02282900 0.00000000 0.00000000 0.00000000 0.00000000 16.28546400 -1.00951300 0.00000000 0.00000000 0.00000000 0.00000000 5.99423600 -0.54587500 0.24645000 0.00000000 0.00000000 0.00000000 2.53687500 0.00000000 0.79202400 0.00000000 0.00000000 0.00000000 0.89793400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13172900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03087800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 41.22500600 0.04469400 0.00000000 12.34325000 0.21210600 0.00000000 4.20192000 0.45342300 0.24645000 1.37982500 0.53346500 0.79202400 0.38345300 0.00000000 1.00000000 A 30 $ O-ZINC(+2) ECP-MWB-2s1p $ S TYPE FUNCTIONS 3 2 0 0.65665300 -0.35662100 0.00000000 0.22467900 0.52210900 0.00000000 0.06207700 0.00000000 1.00000000 $ P TYPE FUNCTIONS 1 1 0 0.08541700 1.00000000 A 31 $ O-GALLIUM(+3) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.28780800 0.13111900 0.00000000 1.27332200 -0.40290400 0.00000000 0.20316800 0.63141700 0.00000000 0.07426200 0.00000000 0.53481900 $ P TYPE FUNCTIONS 4 2 0 0.93901900 0.16364700 0.00000000 0.59020500 -0.18687000 0.00000000 0.15876100 -0.52722300 0.00000000 0.02339300 0.00000000 1.00000000 A 32 $ O-GERMANIUM(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 3.24729100 0.21078900 0.00000000 1.92920500 -0.49507400 0.00000000 0.23356500 0.70199400 0.00000000 0.08780700 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.29018200 0.17841500 0.00000000 0.68428900 -0.19291200 0.00000000 0.20033900 -0.57755500 0.00000000 0.06672700 0.00000000 1.00000000 A 33 $ O-ARSENIC(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 3.43147400 0.14816600 0.00000000 1.89686600 -0.44989000 0.00000000 0.29444900 0.69568300 0.00000000 0.11189600 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.29644700 -0.36995400 0.00000000 0.94997100 0.37321400 0.00000000 0.25442100 0.60030400 0.00000000 0.08759300 0.00000000 1.00000000 A 34 $ O-SELENIUM(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 3.58818000 0.24963000 0.00000000 2.23971100 -0.58146000 0.00000000 0.34377300 0.72893800 0.00000000 0.13139900 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.50942700 0.19527100 0.00000000 0.87510600 -0.25391500 0.00000000 0.29082600 -0.59048700 0.00000000 0.10022100 0.00000000 1.00000000 A 35 $ O-BROMINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 4.47317982 0.14909101 0.00000000 2.29983902 -0.50232202 0.00000000 0.41171700 0.72714400 0.00000000 0.15933400 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 1.99108410 -0.16588199 0.00000000 0.97475100 0.20432699 0.00000000 0.35202098 0.60156298 0.00000000 0.11665303 0.00000000 1.00000000 A 36 $ O-KRYPTON(+8) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 35.40296100 0.02049500 0.00000000 0.00000000 0.00000000 15.66508900 -0.09918800 0.00000000 0.00000000 0.00000000 6.24771100 1.07205100 0.00000000 0.00000000 0.00000000 2.39424600 0.00000000 1.00000000 0.00000000 0.00000000 0.45348900 0.00000000 0.00000000 1.00000000 0.00000000 0.17215800 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 23.02908500 0.00562500 0.00000000 0.00000000 0.00000000 9.50309200 -0.07505100 0.00000000 0.00000000 0.00000000 2.84246100 1.04568900 0.00000000 0.00000000 0.00000000 0.68929300 0.00000000 1.00000000 0.00000000 0.00000000 0.28513600 0.00000000 0.00000000 1.00000000 0.00000000 0.10878200 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.48780000 1.00000000 A 38 $ O-STRONTIUM(+10) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 6 5 0 5.87915700 0.19670900 0.00000000 0.00000000 0.00000000 0.00000000 3.09248200 -0.62589800 0.00000000 0.00000000 0.00000000 0.00000000 0.64466700 0.00000000 0.73572300 0.00000000 0.00000000 0.00000000 0.29887600 0.00000000 0.00000000 0.50733700 0.00000000 0.00000000 0.05727600 0.00000000 0.00000000 0.00000000 0.65414300 0.00000000 0.02387000 0.00000000 0.00000000 0.00000000 0.00000000 0.52941600 $ P TYPE FUNCTIONS 6 5 0 2.43247200 -0.37489900 0.00000000 0.00000000 0.00000000 0.00000000 1.66423400 0.38761500 0.00000000 0.00000000 0.00000000 0.00000000 0.56998900 0.00000000 0.65583800 0.00000000 0.00000000 0.00000000 0.22071800 0.00000000 0.00000000 0.32795500 0.00000000 0.00000000 0.06762900 0.00000000 0.00000000 0.00000000 0.47239700 0.00000000 0.02672700 0.00000000 0.00000000 0.00000000 0.00000000 0.64219000 $ D TYPE FUNCTIONS 5 2 0 3.61808100 -0.00750100 0.00000000 0.99665600 0.10809800 0.00000000 0.39073500 0.27854000 0.65583800 0.12277000 0.00000000 0.47731800 0.03665500 0.00000000 0.44818300 A 40 $ O-ZIRCONIUM(+12) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 5.87378900 -0.97366300 0.00000000 0.00000000 0.00000000 0.00000000 4.28727000 1.70918220 0.00000000 0.00000000 0.00000000 0.00000000 1.46413700 0.24383100 0.00000000 0.00000000 0.00000000 0.00000000 0.83124500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.36233500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07935700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03392000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 2.87422400 -4.21810130 0.00000000 0.00000000 0.00000000 2.11990100 4.04794310 0.00000000 0.00000000 0.00000000 0.85136400 0.24383100 0.57094510 0.00000000 0.00000000 0.43729200 0.00000000 0.46210800 0.00000000 0.00000000 0.20290400 0.00000000 0.00000000 1.00000000 0.00000000 0.06325900 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 2.58013700 -0.09321310 0.00000000 1.85539600 0.22135700 0.00000000 0.68075400 0.46844270 0.57094510 0.25669100 0.53919500 0.46210800 0.08940000 0.00000000 1.00000000 A 41 $ O-NIOBIUM(+13) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 6.56630100 -0.85826540 0.00000000 0.00000000 0.00000000 0.00000000 4.58643800 1.30416720 0.00000000 0.00000000 0.00000000 0.00000000 3.75377000 0.50690430 0.00000000 0.00000000 0.00000000 0.00000000 0.88987100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.40713800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09427100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03987900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 3.07006300 -3.90443150 0.00000000 0.00000000 0.00000000 2.23796400 4.06880700 0.00000000 0.00000000 0.00000000 0.85225500 0.50690430 0.67139100 0.00000000 0.00000000 0.50443600 0.00000000 0.34743650 0.00000000 0.00000000 0.26680000 0.00000000 0.00000000 1.00000000 0.00000000 0.06873200 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 4.05356300 -0.02042010 0.00000000 1.65260000 0.20898540 0.00000000 0.70685900 0.47055150 0.67139100 0.28636700 0.47588600 0.34743650 0.10875700 0.00000000 1.00000000 A 42 $ O-MOLYBDENUM(+14) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 7.20338000 -0.82629730 0.00000000 0.00000000 0.00000000 0.00000000 5.05229500 1.46756160 0.00000000 0.00000000 0.00000000 0.00000000 2.91353300 0.31895490 0.00000000 0.00000000 0.00000000 0.00000000 1.02899300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.46953400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11001400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04611500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 3.15186600 -4.73814350 0.00000000 0.00000000 0.00000000 2.45348200 5.01904000 0.00000000 0.00000000 0.00000000 0.87877300 0.31895490 0.74936290 0.00000000 0.00000000 0.49079100 0.00000000 0.27056970 0.00000000 0.00000000 0.28471400 0.00000000 0.00000000 1.00000000 0.00000000 0.07118200 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 5.03477000 -0.02394300 0.00000000 1.80214900 0.21945760 0.00000000 0.80725000 0.46117140 0.74936290 0.33900500 0.46712100 0.27056970 0.12834200 0.00000000 1.00000000 A 43 $ O-TECHNETIUM(+15) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 7.43440200 -1.11251800 0.00000000 0.00000000 0.00000000 0.00000000 5.55132700 1.81449980 0.00000000 0.00000000 0.00000000 0.00000000 3.02308600 0.25692920 0.00000000 0.00000000 0.00000000 0.00000000 1.08466900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.49258500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11389600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04688700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 3.44900500 -4.81613810 0.00000000 0.00000000 0.00000000 0.00000000 2.69273700 5.08660540 0.00000000 0.00000000 0.00000000 0.00000000 0.95948400 0.25692920 0.74490720 0.00000000 0.00000000 0.00000000 0.48521300 0.00000000 0.28268630 0.00000000 0.00000000 0.00000000 0.28149000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06837100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02261300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 5.12226800 -0.03323760 0.00000000 1.95401500 0.24673870 0.00000000 0.85475600 0.48023800 0.74490720 0.36058100 0.42886640 0.28268630 0.14127500 0.00000000 1.00000000 A 44 $ O-RUTHENIUM(+16) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 7.93657000 -1.11966560 0.00000000 0.00000000 0.00000000 0.00000000 5.98424500 1.44532930 0.00000000 0.00000000 0.00000000 0.00000000 4.88222000 0.62616530 0.00000000 0.00000000 0.00000000 0.00000000 1.14462400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.52301700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11757300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04805000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 3.75460900 -4.72265650 0.00000000 0.00000000 0.00000000 0.00000000 2.91657100 4.99090840 0.00000000 0.00000000 0.00000000 0.00000000 1.04867500 0.62616530 0.72854670 0.00000000 0.00000000 0.00000000 0.50732000 0.00000000 0.30390430 0.00000000 0.00000000 0.00000000 0.26739800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06974800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02292700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 6.00991300 -0.03271600 0.00000000 2.10428000 0.26573920 0.00000000 0.92150000 0.48123980 0.72854670 0.38859800 0.40997780 0.30390430 0.15283600 0.00000000 1.00000000 A 45 $ O-RHODIUM(+17) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 7.91774400 -2.41557750 0.00000000 0.00000000 0.00000000 0.00000000 6.84120700 3.09873820 0.00000000 0.00000000 0.00000000 0.00000000 2.95984000 0.28212560 0.00000000 0.00000000 0.00000000 0.00000000 1.33434100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.59881000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12189400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04945200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 4.13607900 -3.34435450 0.00000000 0.00000000 0.00000000 2.94628100 3.70374400 0.00000000 0.00000000 0.00000000 1.12230400 0.28212560 0.74622580 0.00000000 0.00000000 0.66617700 0.00000000 0.26988330 0.00000000 0.00000000 0.36574300 0.00000000 0.00000000 1.00000000 0.00000000 0.07668600 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 7.03289200 -0.01616040 0.00000000 2.30981900 0.27639870 0.00000000 0.99822800 0.48500260 0.74622580 0.41705700 0.39301990 0.26988330 0.16444700 0.00000000 1.00000000 A 46 $ O-PALLADIUM(+18) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 8.47564000 -2.16424970 0.00000000 0.00000000 0.00000000 0.00000000 7.16571700 2.89282860 0.00000000 0.00000000 0.00000000 0.00000000 3.18211000 0.23395640 0.00000000 0.00000000 0.00000000 0.00000000 1.40635700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.62392100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12330300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04936000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 4.24609700 -5.25030250 0.00000000 0.00000000 0.00000000 3.39259400 5.55278500 0.00000000 0.00000000 0.00000000 1.21618500 0.23395640 0.75773150 0.00000000 0.00000000 0.63962400 0.00000000 0.26600460 0.00000000 0.00000000 0.37265700 0.00000000 0.00000000 1.00000000 0.00000000 0.07917500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 7.16961200 -0.01850040 0.00000000 2.56126300 0.27696900 0.00000000 1.10966900 0.48590350 0.75773150 0.46229600 0.39306510 0.26600460 0.18152500 0.00000000 1.00000000 A 47 $ O-SILVER(+19) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 9.08844200 -1.96481320 0.00000000 0.00000000 0.00000000 0.00000000 7.54073100 2.73321940 0.00000000 0.00000000 0.00000000 0.00000000 2.79400500 0.19911480 0.00000000 0.00000000 0.00000000 0.00000000 1.48015800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.65385100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12448800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04926400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 4.45124000 -6.08337800 0.00000000 0.00000000 0.00000000 0.00000000 3.67526300 6.41685430 0.00000000 0.00000000 0.00000000 0.00000000 1.29128800 0.19911480 0.75397350 0.00000000 0.00000000 0.00000000 0.65257800 0.00000000 0.27305970 0.00000000 0.00000000 0.00000000 0.36703600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07569400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02372300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 7.99473000 -0.01638760 0.00000000 2.78477300 0.28141070 0.00000000 1.20974400 0.48632640 0.75397350 0.50539300 0.38672580 0.27305970 0.19885100 0.00000000 1.00000000 A 48 $ O-CADMIUM(+20) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 9.72701100 -1.78642590 0.00000000 0.00000000 0.00000000 0.00000000 7.83752300 2.57789480 0.00000000 0.00000000 0.00000000 0.00000000 5.08919400 0.16011710 0.00000000 0.00000000 0.00000000 0.00000000 1.55332600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.71407900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15078400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05746700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 4.74271600 -6.23119940 0.00000000 0.00000000 0.00000000 0.00000000 3.93665500 6.57419200 0.00000000 0.00000000 0.00000000 0.00000000 1.38039100 0.16011710 0.74972650 0.00000000 0.00000000 0.00000000 0.66848500 0.00000000 0.28110820 0.00000000 0.00000000 0.00000000 0.36342300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10625300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03664400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 8.46934100 -0.01636060 0.00000000 3.02423100 0.28647280 0.00000000 1.31636700 0.48685180 0.74972650 0.55639300 0.37941110 0.28110820 0.22385600 0.00000000 1.00000000 A 49 $ O-INDIUM(+3) ECP-MWB-DZP $ S TYPE FUNCTIONS 4 2 0 1.53256200 0.26177400 0.00000000 0.94426900 -0.62540600 0.00000000 0.17673300 0.65130400 0.00000000 0.06434300 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 0.64147400 0.21110300 0.00000000 0.34273900 -0.24302900 0.00000000 0.10954600 -0.56019100 0.00000000 0.03895800 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.16000000 1.00000000 A 50 $ O-TIN(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.60032200 0.63577600 0.00000000 1.16634100 -1.07627300 0.00000000 0.23976100 0.60859000 0.00000000 0.08723700 0.00000000 0.66097500 $ P TYPE FUNCTIONS 4 2 0 2.10467700 0.07895000 0.00000000 1.37109400 -0.19115900 0.00000000 0.20139300 0.54254600 0.00000000 0.06599500 0.00000000 0.57703900 A 51 $ O-ANTIMONY(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.22079900 0.25671300 0.00000000 1.26783800 -0.66901100 0.00000000 0.26095600 0.64646000 0.00000000 0.10006600 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 2.14934900 0.10891500 0.00000000 1.43421200 -0.25139700 0.00000000 0.24263100 0.57394700 0.00000000 0.02780533 0.00000000 1.00000000 A 52 $ O-TELLURIUM(+6) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.47122200 0.24195600 0.00000000 1.50999500 -0.60048800 0.00000000 0.25467700 0.76352200 0.00000000 0.10263100 0.00000000 1.00000000 $ P TYPE FUNCTIONS 4 2 0 2.38873400 0.15818100 0.00000000 1.64416500 -0.32493200 0.00000000 0.28997300 0.58565500 0.00000000 0.09675300 0.00000000 1.00000000 A 53 $ O-IODINE(+7) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 2.99612200 0.19818700 0.00000000 1.53004300 -0.61653600 0.00000000 0.30497900 0.73062700 0.00000000 0.12996900 0.00000000 0.51342800 $ P TYPE FUNCTIONS 4 2 0 1.03491900 -0.34015500 0.00000000 0.57383300 0.44188400 0.00000000 0.20306300 0.60434400 0.00000000 0.07909900 0.00000000 0.28894900 A 54 $ O-XENON(+8) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 7.85801500 0.05992800 0.00000000 0.00000000 0.00000000 3.49577200 -0.64907600 0.00000000 0.00000000 0.00000000 1.75886900 1.52981400 0.00000000 0.00000000 0.00000000 0.31474500 0.00000000 1.00000000 0.00000000 0.00000000 0.15116000 0.00000000 0.00000000 1.00000000 0.00000000 0.07122600 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 3.21452300 0.21100500 0.00000000 0.00000000 0.00000000 1.88494400 -0.71267400 0.00000000 0.00000000 0.00000000 0.44887600 1.22808000 0.00000000 0.00000000 0.00000000 0.21223200 0.00000000 1.00000000 0.00000000 0.00000000 0.10011500 0.00000000 0.00000000 1.00000000 0.00000000 0.04697900 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.32180000 1.00000000 A 55 $ O-CESIUM(+9) ECP-MWB-4s4p1d $ S TYPE FUNCTIONS 6 4 0 2.68701300 0.63613200 0.00000000 0.00000000 0.00000000 1.92071100 -1.15558600 0.00000000 0.00000000 0.00000000 0.46280100 0.64974300 0.00000000 0.00000000 0.00000000 0.20583100 0.00000000 -0.31845300 0.00000000 0.00000000 0.02502100 0.00000000 0.00000000 0.56564700 0.00000000 0.00984900 0.00000000 0.00000000 0.00000000 0.55531300 $ P TYPE FUNCTIONS 6 4 0 3.15263000 0.17280300 0.00000000 0.00000000 0.00000000 2.11148500 -0.38591600 0.00000000 0.00000000 0.00000000 0.44336300 0.63523900 0.00000000 0.00000000 0.00000000 0.16386000 0.00000000 0.52336000 0.00000000 0.00000000 0.02900000 0.00000000 0.00000000 1.00000000 0.00000000 0.01200000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 1 1 0 0.35300000 1.00000000 A 56 $ O-BARIUM(+10) ECP-MWB-5s5p $ S TYPE FUNCTIONS 6 5 0 2.39619000 -5.92889500 0.00000000 0.00000000 0.00000000 0.00000000 2.24330500 6.64693400 0.00000000 0.00000000 0.00000000 0.00000000 0.71740200 0.00000000 -0.55143700 0.00000000 0.00000000 0.00000000 0.27844600 0.00000000 0.00000000 -0.56880300 0.00000000 0.00000000 0.04318800 0.00000000 0.00000000 0.00000000 0.68160800 0.00000000 0.01979800 0.00000000 0.00000000 0.00000000 0.00000000 0.01516600 $ P TYPE FUNCTIONS 6 5 0 2.92674200 0.76335900 0.00000000 0.00000000 0.00000000 0.00000000 2.52071800 -1.02201400 0.00000000 0.00000000 0.00000000 0.00000000 0.52409500 0.00000000 0.64983600 0.00000000 0.00000000 0.00000000 0.20342800 0.00000000 0.00000000 0.52844600 0.00000000 0.00000000 0.04799600 0.00000000 0.00000000 0.00000000 0.60972900 0.00000000 0.02009500 0.00000000 0.00000000 0.00000000 0.00000000 0.51559100 A 72 $ O-HAFNIUM(+12) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 14.59248500 -0.79934440 0.00000000 0.00000000 0.00000000 0.00000000 11.54749100 1.52015480 0.00000000 0.00000000 0.00000000 0.00000000 4.91119400 -1.64536400 0.00000000 0.00000000 0.00000000 0.00000000 0.80851800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.35028500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10128200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03933600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 6.72653100 3.26625490 0.00000000 0.00000000 0.00000000 5.95997900 -4.20156280 0.00000000 0.00000000 0.00000000 1.30195800 -1.64536400 0.32434240 0.00000000 0.00000000 0.69313600 0.00000000 0.70101450 0.00000000 0.00000000 0.27975900 0.00000000 0.00000000 1.00000000 0.00000000 0.07769500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.72164100 -0.05916200 0.00000000 1.58412000 0.14951390 0.00000000 0.63351000 0.43731370 0.32434240 0.23056400 0.58875870 0.70101450 0.07495100 0.00000000 1.00000000 A 73 $ O-TANTALUM(+13) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 13.95110500 -1.49290850 0.00000000 0.00000000 0.00000000 0.00000000 12.01024100 2.28201460 0.00000000 0.00000000 0.00000000 0.00000000 5.16644600 -1.71334050 0.00000000 0.00000000 0.00000000 0.00000000 0.85631500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.36428100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12549400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04621300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 7.41887200 1.26680990 0.00000000 0.00000000 0.00000000 5.69841000 -2.20496150 0.00000000 0.00000000 0.00000000 1.31807200 -1.71334050 0.39272020 0.00000000 0.00000000 0.68216900 0.00000000 0.63805260 0.00000000 0.00000000 0.28217200 0.00000000 0.00000000 1.00000000 0.00000000 0.07968500 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.79167100 -0.06689760 0.00000000 1.64930200 0.16690000 0.00000000 0.66492500 0.46427890 0.39272020 0.24665500 0.54886710 0.63805260 0.08272400 0.00000000 1.00000000 A 74 $ O-TUNGSTEN(+14) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 14.29072900 -1.40860990 0.00000000 0.00000000 0.00000000 0.00000000 12.24124900 2.19364700 0.00000000 0.00000000 0.00000000 0.00000000 5.31224000 -1.71080130 0.00000000 0.00000000 0.00000000 0.00000000 0.94962600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43111800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12693100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04653900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 7.24965700 2.06101380 0.00000000 0.00000000 0.00000000 0.00000000 6.08487600 -3.00024710 0.00000000 0.00000000 0.00000000 0.00000000 1.69408900 -1.71080130 0.21339640 0.00000000 0.00000000 0.00000000 0.89114400 0.00000000 0.80690390 0.00000000 0.00000000 0.00000000 0.34832800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08467000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02702800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.44224800 -0.19325620 0.00000000 2.66715100 0.20793290 0.00000000 0.94710900 0.44238520 0.21339640 0.36538400 0.61598820 0.80690390 0.12090300 0.00000000 1.00000000 A 75 $ O-RHENIUM(+15) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 14.78186200 -1.14103820 0.00000000 0.00000000 0.00000000 0.00000000 12.32407500 1.93714500 0.00000000 0.00000000 0.00000000 0.00000000 5.49747800 -1.72327450 0.00000000 0.00000000 0.00000000 0.00000000 1.02605200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.46900900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13118400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04785700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 7.40400500 2.36983600 0.00000000 0.00000000 0.00000000 0.00000000 6.35020600 -3.31055420 0.00000000 0.00000000 0.00000000 0.00000000 1.88859900 -1.72327450 0.18219610 0.00000000 0.00000000 0.00000000 0.98348500 0.00000000 0.83630770 0.00000000 0.00000000 0.00000000 0.38341000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07046000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02202800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.43448200 -0.36267070 0.00000000 2.98078100 0.37616960 0.00000000 1.01739400 0.45783320 0.18219610 0.39506000 0.59957020 0.83630770 0.13011100 0.00000000 1.00000000 A 76 $ O-OSMIUM(+16) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 15.28673600 -1.06641470 0.00000000 0.00000000 0.00000000 0.00000000 12.70063800 1.84307610 0.00000000 0.00000000 0.00000000 0.00000000 5.68729500 -1.70590020 0.00000000 0.00000000 0.00000000 0.00000000 1.11808700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.52073300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13637800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04959200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 7.93627900 1.41904520 0.00000000 0.00000000 0.00000000 6.30364100 -2.36244950 0.00000000 0.00000000 0.00000000 1.97032300 -1.70590020 0.20640200 0.00000000 0.00000000 1.02054700 0.00000000 0.81429590 0.00000000 0.00000000 0.40059300 0.00000000 0.00000000 1.00000000 0.00000000 0.08712700 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.58081500 -0.46708080 0.00000000 3.19616500 0.47948060 0.00000000 1.10582500 0.46491470 0.20640200 0.43603200 0.58935760 0.81429590 0.14433200 0.00000000 1.00000000 A 77 $ O-IRIDIUM(+17) ECP-MWB-5s4p2d $ S TYPE FUNCTIONS 7 5 0 15.29370900 -1.67503390 0.00000000 0.00000000 0.00000000 0.00000000 13.57368200 2.39346480 0.00000000 0.00000000 0.00000000 0.00000000 5.81627400 -1.65049790 0.00000000 0.00000000 0.00000000 0.00000000 1.19552100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.56577600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14052700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05082000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 6 4 0 8.66979600 0.86771420 0.00000000 0.00000000 0.00000000 6.24561400 -1.81448260 0.00000000 0.00000000 0.00000000 1.96638400 -1.65049790 0.27094540 0.00000000 0.00000000 1.02020600 0.00000000 0.75404430 0.00000000 0.00000000 0.40658000 0.00000000 0.00000000 1.00000000 0.00000000 0.09011600 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 3.69948500 -0.59731040 0.00000000 3.36174300 0.61122520 0.00000000 1.17452500 0.47329390 0.27094540 0.47017600 0.57553020 0.75404430 0.15767800 0.00000000 1.00000000 A 78 $ O-PLATINUM(+18) ECP-MWB-6s5p3d $ S TYPE FUNCTIONS 8 6 0 16.55956300 -0.88494470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.89244000 1.50112280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.85360800 -1.55290120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28732000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.60473200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.14278300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05096900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 7.92517500 4.95307570 0.00000000 0.00000000 0.00000000 0.00000000 7.34153800 -5.89821000 0.00000000 0.00000000 0.00000000 0.00000000 1.91251500 0.00000000 0.30474250 0.00000000 0.00000000 0.00000000 1.07154500 0.00000000 0.71648940 0.00000000 0.00000000 0.00000000 0.43791700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09362100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02780200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 6 3 0 3.93953100 -0.58264390 0.00000000 0.00000000 3.58777700 0.59225760 0.00000000 0.00000000 1.28623100 0.47369210 0.00000000 0.00000000 0.51981400 0.57652020 0.00000000 0.00000000 0.17471500 0.00000000 1.00000000 0.00000000 0.05000000 0.00000000 0.00000000 1.00000000 A 79 $ O-GOLD(+19) ECP-MWB-5s5p2d $ S TYPE FUNCTIONS 7 5 0 20.11529900 -0.15976140 0.00000000 0.00000000 0.00000000 0.00000000 12.19347700 0.78935590 0.00000000 0.00000000 0.00000000 0.00000000 6.03962600 -1.57140570 0.00000000 0.00000000 0.00000000 0.00000000 1.37372100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.65001000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14581600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05148400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P TYPE FUNCTIONS 7 5 0 8.60966500 2.09822310 0.00000000 0.00000000 0.00000000 0.00000000 7.33532600 -3.04586700 0.00000000 0.00000000 0.00000000 0.00000000 1.91297000 -1.57140570 0.37914520 0.00000000 0.00000000 0.00000000 1.05769500 0.00000000 0.64564280 0.00000000 0.00000000 0.00000000 0.44306000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09011400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02681100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 4.14394900 -0.40584580 0.00000000 3.56825700 0.42750700 0.00000000 1.34432400 0.47554050 0.37914520 0.55528900 0.56109720 0.64564280 0.18967500 0.00000000 1.00000000 A 80 $ O-MERCURY(+20) ECP-MWB-5p2d $ P TYPE FUNCTIONS 7 5 0 9.77299000 0.88553690 0.00000000 0.00000000 0.00000000 0.00000000 7.16909500 -1.83645640 0.00000000 0.00000000 0.00000000 0.00000000 1.86800900 0.00000000 0.49042670 0.00000000 0.00000000 0.00000000 0.97330100 0.00000000 0.54156300 0.00000000 0.00000000 0.00000000 0.42199700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12521300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04019000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D TYPE FUNCTIONS 5 2 0 4.91144700 -0.14285670 0.00000000 3.04955000 0.19881720 0.00000000 1.34450100 0.48854010 0.49042670 0.57661800 0.51434470 0.54156300 0.21024500 0.00000000 1.00000000 A 81 $ O-THALLIUM(+3) ECP-MHF-DZ $ S TYPE FUNCTIONS 4 2 0 1.21979600 0.79867400 0.00000000 0.98113800 -1.14935200 0.00000000 0.13978400 0.65010400 0.00000000 0.05526600 0.00000000 0.54346300 $ P TYPE FUNCTIONS 4 2 0 1.34250200 0.15639700 0.00000000 0.99398900 -0.27303600 0.00000000 0.14969300 0.48455400 0.00000000 0.04561200 0.00000000 0.64526400 A 82 $ O-LEAD(+4) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.30517500 1.01040200 0.00000000 1.13528200 -1.40235500 0.00000000 0.20277100 0.79337200 0.00000000 0.08179600 0.00000000 0.44489800 $ P TYPE FUNCTIONS 4 2 0 1.44168400 0.14562600 0.00000000 0.97714300 -0.31986300 0.00000000 0.19450500 0.55369000 0.00000000 0.06271000 0.00000000 0.60104600 A 83 $ O-BISMUTH(+5) ECP-MWB-DZ $ S TYPE FUNCTIONS 4 2 0 1.42538800 0.07600800 0.00000000 0.98491400 -0.45740800 0.00000000 0.25251400 0.70218400 0.00000000 0.10061900 0.00000000 0.54384000 $ P TYPE FUNCTIONS 4 2 0 1.51728300 0.34668200 0.00000000 1.25330700 -0.51331300 0.00000000 0.19794900 0.64845700 0.00000000 0.06943300 0.00000000 0.49650500 *END OF FILE* ergo-3.8/basis/cc-pV5Z0000755000175000017500000114616213427502153011474 00000000000000$ cc-pV5Z EMSL Basis Set Exchange Library 11/10/15 12:36 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li : Unofficial set from D. Feller. $ B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: Unofficial set from D. Feller. $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys., 123, 064107 (2005) $ Ga - Kr: A.K. Wilson, D.E. Woon,K.A. Peterson, T.H.Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) $ $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 1 $ S-TYPE FUNCTIONS 8 5 0 402.0000000 0.0002790 0.0000000 0.0000000 0.0000000 0.0000000 60.2400000 0.0021650 0.0000000 0.0000000 0.0000000 0.0000000 13.7300000 0.0112010 0.0000000 0.0000000 0.0000000 0.0000000 3.9050000 0.0448780 0.0000000 0.0000000 0.0000000 0.0000000 1.2830000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4655000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1811000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0727900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 4 0 4.5160000 1.0000000 0.0000000 0.0000000 0.0000000 1.7120000 0.0000000 1.0000000 0.0000000 0.0000000 0.6490000 0.0000000 0.0000000 1.0000000 0.0000000 0.2460000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 2.9500000 1.0000000 0.0000000 0.0000000 1.2060000 0.0000000 1.0000000 0.0000000 0.4930000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.5060000 1.0000000 0.0000000 0.8750000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 2.3580000 1.0000000 $ HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] a 2 $ S-TYPE FUNCTIONS 8 5 0 1145.0000000 0.0003590 0.0000000 0.0000000 0.0000000 0.0000000 171.7000000 0.0027710 0.0000000 0.0000000 0.0000000 0.0000000 39.0700000 0.0142510 0.0000000 0.0000000 0.0000000 0.0000000 11.0400000 0.0555660 0.0000000 0.0000000 0.0000000 0.0000000 3.5660000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.2400000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4473000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1640000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 4 0 10.1530000 1.0000000 0.0000000 0.0000000 0.0000000 3.6270000 0.0000000 1.0000000 0.0000000 0.0000000 1.2960000 0.0000000 0.0000000 1.0000000 0.0000000 0.4630000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 7.6660000 1.0000000 0.0000000 0.0000000 2.6470000 0.0000000 1.0000000 0.0000000 0.9140000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 5.4110000 1.0000000 0.0000000 1.7070000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 3.4300000 1.0000000 $ LITHIUM (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ LITHIUM (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 3 $ S-TYPE FUNCTIONS 14 6 0 29493.0000000 0.0000180 -0.0000030 0.0000000 0.0000000 0.0000000 0.0000000 4417.1010000 0.0001410 -0.0000220 0.0000000 0.0000000 0.0000000 0.0000000 1005.2230000 0.0007390 -0.0001150 0.0000000 0.0000000 0.0000000 0.0000000 284.7009000 0.0031070 -0.0004870 0.0000000 0.0000000 0.0000000 0.0000000 92.8654300 0.0111350 -0.0017460 0.0000000 0.0000000 0.0000000 0.0000000 33.5117900 0.0346700 -0.0055200 0.0000000 0.0000000 0.0000000 0.0000000 13.0418000 0.0921710 -0.0149280 0.0000000 0.0000000 0.0000000 0.0000000 5.3575360 0.1995760 -0.0342060 0.0000000 0.0000000 0.0000000 0.0000000 2.2793380 0.3288360 -0.0621550 0.0000000 0.0000000 0.0000000 0.0000000 0.9939900 0.3459750 -0.0959020 0.0000000 0.0000000 0.0000000 0.0000000 0.4334710 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0955660 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0446570 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0206330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 11.2500000 0.0013120 0.0000000 0.0000000 0.0000000 0.0000000 2.5000000 0.0099180 0.0000000 0.0000000 0.0000000 0.0000000 0.6500000 0.0375420 0.0000000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0390000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0170000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.5500000 1.0000000 0.0000000 0.0000000 0.0000000 0.2900000 0.0000000 1.0000000 0.0000000 0.0000000 0.1400000 0.0000000 0.0000000 1.0000000 0.0000000 0.0610000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.3500000 1.0000000 0.0000000 0.0000000 0.2200000 0.0000000 1.0000000 0.0000000 0.1100000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3200000 1.0000000 0.0000000 0.1600000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.3200000 1.0000000 $ BERYLLIUM (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ BERYLLIUM (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 4 $ S-TYPE FUNCTIONS 14 6 0 54620.0000000 0.0000180 -0.0000030 0.0000000 0.0000000 0.0000000 0.0000000 8180.0000000 0.0001380 -0.0000250 0.0000000 0.0000000 0.0000000 0.0000000 1862.0000000 0.0007230 -0.0001310 0.0000000 0.0000000 0.0000000 0.0000000 527.3000000 0.0030390 -0.0005580 0.0000000 0.0000000 0.0000000 0.0000000 172.0000000 0.0109080 -0.0019880 0.0000000 0.0000000 0.0000000 0.0000000 62.1000000 0.0340350 -0.0063700 0.0000000 0.0000000 0.0000000 0.0000000 24.2100000 0.0911930 -0.0172170 0.0000000 0.0000000 0.0000000 0.0000000 9.9930000 0.1992680 -0.0408580 0.0000000 0.0000000 0.0000000 0.0000000 4.3050000 0.3293550 -0.0742370 0.0000000 0.0000000 0.0000000 0.0000000 1.9210000 0.3404890 -0.1192340 0.0000000 0.0000000 0.0000000 0.0000000 0.8663000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2475000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1009000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0412900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 43.7500000 0.0006330 0.0000000 0.0000000 0.0000000 0.0000000 10.3300000 0.0048080 0.0000000 0.0000000 0.0000000 0.0000000 3.2260000 0.0205270 0.0000000 0.0000000 0.0000000 0.0000000 1.1270000 0.0678160 0.0000000 0.0000000 0.0000000 0.0000000 0.4334000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1808000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0782700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0337200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 1.6350000 1.0000000 0.0000000 0.0000000 0.0000000 0.7410000 0.0000000 1.0000000 0.0000000 0.0000000 0.3350000 0.0000000 0.0000000 1.0000000 0.0000000 0.1519000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.6860000 1.0000000 0.0000000 0.0000000 0.4010000 0.0000000 1.0000000 0.0000000 0.2350000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.6030000 1.0000000 0.0000000 0.3240000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.5100000 1.0000000 $ BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 5 $ S-TYPE FUNCTIONS 14 6 0 68260.0000000 0.0000240 -0.0000050 0.0000000 0.0000000 0.0000000 0.0000000 10230.0000000 0.0001850 -0.0000370 0.0000000 0.0000000 0.0000000 0.0000000 2328.0000000 0.0009700 -0.0001960 0.0000000 0.0000000 0.0000000 0.0000000 660.4000000 0.0040560 -0.0008240 0.0000000 0.0000000 0.0000000 0.0000000 216.2000000 0.0143990 -0.0029230 0.0000000 0.0000000 0.0000000 0.0000000 78.6000000 0.0439010 -0.0091380 0.0000000 0.0000000 0.0000000 0.0000000 30.9800000 0.1130570 -0.0241050 0.0000000 0.0000000 0.0000000 0.0000000 12.9600000 0.2338250 -0.0547550 0.0000000 0.0000000 0.0000000 0.0000000 5.6590000 0.3539600 -0.0969430 0.0000000 0.0000000 0.0000000 0.0000000 2.5560000 0.3015470 -0.1374850 0.0000000 0.0000000 0.0000000 0.0000000 1.1750000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4249000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1712000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0691300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 66.4400000 0.0008380 0.0000000 0.0000000 0.0000000 0.0000000 15.7100000 0.0064090 0.0000000 0.0000000 0.0000000 0.0000000 4.9360000 0.0280810 0.0000000 0.0000000 0.0000000 0.0000000 1.7700000 0.0921520 0.0000000 0.0000000 0.0000000 0.0000000 0.7008000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2901000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1211000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0497300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 2.0100000 1.0000000 0.0000000 0.0000000 0.0000000 0.7960000 0.0000000 1.0000000 0.0000000 0.0000000 0.3160000 0.0000000 0.0000000 1.0000000 0.0000000 0.1250000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 1.2150000 1.0000000 0.0000000 0.0000000 0.5250000 0.0000000 1.0000000 0.0000000 0.2270000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.1240000 1.0000000 0.0000000 0.4610000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.8340000 1.0000000 $ CARBON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ CARBON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 6 $ S-TYPE FUNCTIONS 14 6 0 96770.0000000 0.0000250 -0.0000050 0.0000000 0.0000000 0.0000000 0.0000000 14500.0000000 0.0001900 -0.0000410 0.0000000 0.0000000 0.0000000 0.0000000 3300.0000000 0.0010000 -0.0002130 0.0000000 0.0000000 0.0000000 0.0000000 935.8000000 0.0041830 -0.0008970 0.0000000 0.0000000 0.0000000 0.0000000 306.2000000 0.0148590 -0.0031870 0.0000000 0.0000000 0.0000000 0.0000000 111.3000000 0.0453010 -0.0099610 0.0000000 0.0000000 0.0000000 0.0000000 43.9000000 0.1165040 -0.0263750 0.0000000 0.0000000 0.0000000 0.0000000 18.4000000 0.2402490 -0.0600010 0.0000000 0.0000000 0.0000000 0.0000000 8.0540000 0.3587990 -0.1068250 0.0000000 0.0000000 0.0000000 0.0000000 3.6370000 0.2939410 -0.1441660 0.0000000 0.0000000 0.0000000 0.0000000 1.6560000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6333000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2545000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1019000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 101.8000000 0.0008910 0.0000000 0.0000000 0.0000000 0.0000000 24.0400000 0.0069760 0.0000000 0.0000000 0.0000000 0.0000000 7.5710000 0.0316690 0.0000000 0.0000000 0.0000000 0.0000000 2.7320000 0.1040060 0.0000000 0.0000000 0.0000000 0.0000000 1.0850000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4496000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1876000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0760600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 3.1340000 1.0000000 0.0000000 0.0000000 0.0000000 1.2330000 0.0000000 1.0000000 0.0000000 0.0000000 0.4850000 0.0000000 0.0000000 1.0000000 0.0000000 0.1910000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.0060000 1.0000000 0.0000000 0.0000000 0.8380000 0.0000000 1.0000000 0.0000000 0.3500000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.7530000 1.0000000 0.0000000 0.6780000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 1.2590000 1.0000000 $ NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 7 $ S-TYPE FUNCTIONS 14 6 0 129200.0000000 0.0000250 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 19350.0000000 0.0001970 -0.0000430 0.0000000 0.0000000 0.0000000 0.0000000 4404.0000000 0.0010320 -0.0002270 0.0000000 0.0000000 0.0000000 0.0000000 1248.0000000 0.0043250 -0.0009580 0.0000000 0.0000000 0.0000000 0.0000000 408.0000000 0.0153800 -0.0034160 0.0000000 0.0000000 0.0000000 0.0000000 148.2000000 0.0468670 -0.0106670 0.0000000 0.0000000 0.0000000 0.0000000 58.5000000 0.1201160 -0.0282790 0.0000000 0.0000000 0.0000000 0.0000000 24.5900000 0.2456950 -0.0640200 0.0000000 0.0000000 0.0000000 0.0000000 10.8100000 0.3613790 -0.1139320 0.0000000 0.0000000 0.0000000 0.0000000 4.8820000 0.2872830 -0.1469950 0.0000000 0.0000000 0.0000000 0.0000000 2.1950000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8715000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3504000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1397000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 147.0000000 0.0008920 0.0000000 0.0000000 0.0000000 0.0000000 34.7600000 0.0070820 0.0000000 0.0000000 0.0000000 0.0000000 11.0000000 0.0328160 0.0000000 0.0000000 0.0000000 0.0000000 3.9950000 0.1082090 0.0000000 0.0000000 0.0000000 0.0000000 1.5870000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6533000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2686000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1067000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 4.6470000 1.0000000 0.0000000 0.0000000 0.0000000 1.8130000 0.0000000 1.0000000 0.0000000 0.0000000 0.7070000 0.0000000 0.0000000 1.0000000 0.0000000 0.2760000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.9420000 1.0000000 0.0000000 0.0000000 1.2040000 0.0000000 1.0000000 0.0000000 0.4930000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.5110000 1.0000000 0.0000000 0.9420000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 1.7680000 1.0000000 $ OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 8 $ S-TYPE FUNCTIONS 14 6 0 164200.0000000 0.0000260 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 24590.0000000 0.0002050 -0.0000460 0.0000000 0.0000000 0.0000000 0.0000000 5592.0000000 0.0010760 -0.0002440 0.0000000 0.0000000 0.0000000 0.0000000 1582.0000000 0.0045220 -0.0010310 0.0000000 0.0000000 0.0000000 0.0000000 516.1000000 0.0161080 -0.0036880 0.0000000 0.0000000 0.0000000 0.0000000 187.2000000 0.0490850 -0.0115140 0.0000000 0.0000000 0.0000000 0.0000000 73.9300000 0.1248570 -0.0304350 0.0000000 0.0000000 0.0000000 0.0000000 31.2200000 0.2516860 -0.0681470 0.0000000 0.0000000 0.0000000 0.0000000 13.8100000 0.3624200 -0.1203680 0.0000000 0.0000000 0.0000000 0.0000000 6.2560000 0.2790510 -0.1482600 0.0000000 0.0000000 0.0000000 0.0000000 2.7760000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.1380000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4600000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1829000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 195.5000000 0.0009180 0.0000000 0.0000000 0.0000000 0.0000000 46.1600000 0.0073880 0.0000000 0.0000000 0.0000000 0.0000000 14.5800000 0.0349580 0.0000000 0.0000000 0.0000000 0.0000000 5.2960000 0.1154310 0.0000000 0.0000000 0.0000000 0.0000000 2.0940000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8471000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3368000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1285000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 5.8790000 1.0000000 0.0000000 0.0000000 0.0000000 2.3070000 0.0000000 1.0000000 0.0000000 0.0000000 0.9050000 0.0000000 0.0000000 1.0000000 0.0000000 0.3550000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 4.0160000 1.0000000 0.0000000 0.0000000 1.5540000 0.0000000 1.0000000 0.0000000 0.6010000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 3.3500000 1.0000000 0.0000000 1.1890000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 2.3190000 1.0000000 $ FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 9 $ S-TYPE FUNCTIONS 14 6 0 211400.0000000 0.0000260 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 31660.0000000 0.0002010 -0.0000470 0.0000000 0.0000000 0.0000000 0.0000000 7202.0000000 0.0010560 -0.0002440 0.0000000 0.0000000 0.0000000 0.0000000 2040.0000000 0.0044320 -0.0010310 0.0000000 0.0000000 0.0000000 0.0000000 666.4000000 0.0157660 -0.0036830 0.0000000 0.0000000 0.0000000 0.0000000 242.0000000 0.0481120 -0.0115130 0.0000000 0.0000000 0.0000000 0.0000000 95.5300000 0.1232320 -0.0306630 0.0000000 0.0000000 0.0000000 0.0000000 40.2300000 0.2515190 -0.0695720 0.0000000 0.0000000 0.0000000 0.0000000 17.7200000 0.3645250 -0.1239920 0.0000000 0.0000000 0.0000000 0.0000000 8.0050000 0.2797660 -0.1502140 0.0000000 0.0000000 0.0000000 0.0000000 3.5380000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4580000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5887000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2324000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 241.9000000 0.0010020 0.0000000 0.0000000 0.0000000 0.0000000 57.1700000 0.0080540 0.0000000 0.0000000 0.0000000 0.0000000 18.1300000 0.0380480 0.0000000 0.0000000 0.0000000 0.0000000 6.6240000 0.1237790 0.0000000 0.0000000 0.0000000 0.0000000 2.6220000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0570000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4176000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1574000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 7.7600000 1.0000000 0.0000000 0.0000000 0.0000000 3.0320000 0.0000000 1.0000000 0.0000000 0.0000000 1.1850000 0.0000000 0.0000000 1.0000000 0.0000000 0.4630000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 5.3980000 1.0000000 0.0000000 0.0000000 2.0780000 0.0000000 1.0000000 0.0000000 0.8000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 4.3380000 1.0000000 0.0000000 1.5130000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 2.9950000 1.0000000 $ NEON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NEON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 10 $ S-TYPE FUNCTIONS 14 6 0 262700.0000000 0.0000260 -0.0000060 0.0000000 0.0000000 0.0000000 0.0000000 39350.0000000 0.0002000 -0.0000470 0.0000000 0.0000000 0.0000000 0.0000000 8955.0000000 0.0010500 -0.0002470 0.0000000 0.0000000 0.0000000 0.0000000 2538.0000000 0.0044000 -0.0010380 0.0000000 0.0000000 0.0000000 0.0000000 829.9000000 0.0156490 -0.0037110 0.0000000 0.0000000 0.0000000 0.0000000 301.5000000 0.0477580 -0.0115930 0.0000000 0.0000000 0.0000000 0.0000000 119.0000000 0.1229430 -0.0310860 0.0000000 0.0000000 0.0000000 0.0000000 50.0000000 0.2524830 -0.0709720 0.0000000 0.0000000 0.0000000 0.0000000 21.9800000 0.3663140 -0.1272660 0.0000000 0.0000000 0.0000000 0.0000000 9.8910000 0.2796170 -0.1512310 0.0000000 0.0000000 0.0000000 0.0000000 4.3270000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8040000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.7288000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2867000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 8 5 0 299.1000000 0.0010380 0.0000000 0.0000000 0.0000000 0.0000000 70.7300000 0.0083750 0.0000000 0.0000000 0.0000000 0.0000000 22.4800000 0.0396930 0.0000000 0.0000000 0.0000000 0.0000000 8.2460000 0.1280560 0.0000000 0.0000000 0.0000000 0.0000000 3.2690000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.3150000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5158000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1918000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 9.8370000 1.0000000 0.0000000 0.0000000 0.0000000 3.8440000 0.0000000 1.0000000 0.0000000 0.0000000 1.5020000 0.0000000 0.0000000 1.0000000 0.0000000 0.5870000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 7.0900000 1.0000000 0.0000000 0.0000000 2.7380000 0.0000000 1.0000000 0.0000000 1.0570000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 5.4600000 1.0000000 0.0000000 1.8800000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 3.7760000 1.0000000 $ SODIUM (19s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ SODIUM (19s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 11 $ S-TYPE FUNCTIONS 19 7 0 1224000.0000000 0.00000500 -0.00000100 0.00000000 0.0000000 0.0000000 0.0000000 0.0000000 183200.0000000 0.00003700 -0.00000900 0.00000100 0.0000000 0.0000000 0.0000000 0.0000000 41700.0000000 0.00019600 -0.00004800 0.00000700 0.0000000 0.0000000 0.0000000 0.0000000 11810.0000000 0.00082700 -0.00020200 0.00003000 0.0000000 0.0000000 0.0000000 0.0000000 3853.0000000 0.00300300 -0.00073600 0.00011100 0.0000000 0.0000000 0.0000000 0.0000000 1391.0000000 0.00970300 -0.00238700 0.00035900 0.0000000 0.0000000 0.0000000 0.0000000 542.5000000 0.02823400 -0.00705000 0.00106300 0.0000000 0.0000000 0.0000000 0.0000000 224.9000000 0.07320600 -0.01878600 0.00282700 0.0000000 0.0000000 0.0000000 0.0000000 97.9300000 0.16289700 -0.04461500 0.00676700 0.0000000 0.0000000 0.0000000 0.0000000 44.3100000 0.28870800 -0.08977400 0.01364800 0.0000000 0.0000000 0.0000000 0.0000000 20.6500000 0.34682900 -0.14294000 0.02228100 0.0000000 0.0000000 0.0000000 0.0000000 9.7290000 0.20686500 -0.12431500 0.01960100 0.0000000 0.0000000 0.0000000 0.0000000 4.2280000 0.03280100 0.09996500 -0.01677100 0.0000000 0.0000000 0.0000000 0.0000000 1.9690000 -0.00064800 0.41708000 -0.07737300 0.0000000 0.0000000 0.0000000 0.0000000 0.8890000 0.00145900 0.47512300 -0.11350100 0.0000000 0.0000000 0.0000000 0.0000000 0.3964000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0699300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0328900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0161200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 413.4000000 0.00090800 -0.00009000 0.0000000 0.0000000 0.0000000 0.0000000 97.9800000 0.00741800 -0.00073900 0.0000000 0.0000000 0.0000000 0.0000000 31.3700000 0.03574600 -0.00357300 0.0000000 0.0000000 0.0000000 0.0000000 11.6200000 0.11852000 -0.01201400 0.0000000 0.0000000 0.0000000 0.0000000 4.6710000 0.26140300 -0.02671800 0.0000000 0.0000000 0.0000000 0.0000000 1.9180000 0.37839500 -0.03927500 0.0000000 0.0000000 0.0000000 0.0000000 0.7775000 0.33463200 -0.03760800 0.0000000 0.0000000 0.0000000 0.0000000 0.3013000 0.12684400 -0.04332300 0.0000000 0.0000000 0.0000000 0.0000000 0.2275000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0752700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0312600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0134200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.2734000 1.0000000 0.0000000 0.0000000 0.0000000 0.1538000 0.0000000 1.0000000 0.0000000 0.0000000 0.0865000 0.0000000 0.0000000 1.0000000 0.0000000 0.0487000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.4000000 1.0000000 0.0000000 0.0000000 0.1912000 0.0000000 1.0000000 0.0000000 0.1036000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4250000 1.0000000 0.0000000 0.1722000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.2000000 1.0000000 $ MAGNESIUM (20s,14p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ MAGNESIUM (20s,14p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 12 $ S-TYPE FUNCTIONS 20 7 0 2968000.0000000 0.197177D-05 -0.498160D-06 0.960175D-07 0.0000000 0.0000000 0.0000000 0.0000000 444300.0000000 0.153362D-04 -0.387563D-05 0.746164D-06 0.0000000 0.0000000 0.0000000 0.0000000 101100.0000000 0.806852D-04 -0.203854D-04 0.393119D-05 0.0000000 0.0000000 0.0000000 0.0000000 28640.0000000 0.340771D-03 -0.861659D-04 0.165812D-04 0.0000000 0.0000000 0.0000000 0.0000000 9343.0000000 0.124194D-02 -0.314176D-03 0.606257D-04 0.0000000 0.0000000 0.0000000 0.0000000 3373.0000000 0.404124D-02 -0.102577D-02 0.197322D-03 0.0000000 0.0000000 0.0000000 0.0000000 1316.0000000 0.119797D-01 -0.305816D-02 0.590881D-03 0.0000000 0.0000000 0.0000000 0.0000000 545.8000000 0.324253D-01 -0.841063D-02 0.161904D-02 0.0000000 0.0000000 0.0000000 0.0000000 238.1000000 0.789332D-01 -0.211202D-01 0.409756D-02 0.0000000 0.0000000 0.0000000 0.0000000 108.2000000 0.166575D+00 -0.476882D-01 0.922989D-02 0.0000000 0.0000000 0.0000000 0.0000000 50.8000000 0.282871D+00 -0.924119D-01 0.182168D-01 0.0000000 0.0000000 0.0000000 0.0000000 24.4800000 0.331890D+00 -0.142548D+00 0.282884D-01 0.0000000 0.0000000 0.0000000 0.0000000 11.9300000 0.203287D+00 -0.126168D+00 0.265059D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.5430000 0.382897D-01 0.715282D-01 -0.172053D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.6750000 0.308916D-03 0.383039D+00 -0.885917D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.2630000 0.138907D-02 0.490133D+00 -0.163871D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.5883000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1496000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0670000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0295200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 6 0 1441.0000000 0.152407D-03 -0.241031D-04 0.0000000 0.0000000 0.0000000 0.0000000 341.4000000 0.132764D-02 -0.210809D-03 0.0000000 0.0000000 0.0000000 0.0000000 110.7000000 0.721937D-02 -0.114530D-02 0.0000000 0.0000000 0.0000000 0.0000000 41.9700000 0.285205D-01 -0.456417D-02 0.0000000 0.0000000 0.0000000 0.0000000 17.4900000 0.865346D-01 -0.139603D-01 0.0000000 0.0000000 0.0000000 0.0000000 7.7530000 0.194950D+00 -0.321105D-01 0.0000000 0.0000000 0.0000000 0.0000000 3.5340000 0.312051D+00 -0.516217D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.6140000 0.348476D+00 -0.613713D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.7299000 0.218886D+00 -0.442465D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.3029000 0.435579D-01 0.523191D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.1583000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0819000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0412300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0198800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1100000 1.0000000 0.0000000 0.0000000 0.0000000 0.2420000 0.0000000 1.0000000 0.0000000 0.0000000 0.5320000 0.0000000 0.0000000 1.0000000 0.0000000 1.1710000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1550000 1.0000000 0.0000000 0.0000000 0.2640000 0.0000000 1.0000000 0.0000000 0.4480000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.2400000 1.0000000 0.0000000 0.4440000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.3750000 1.0000000 $ ALUMINUM (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ ALUMINUM (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 13 $ S-TYPE FUNCTIONS 20 7 0 3269000.0000000 0.213962D-05 -0.556026D-06 0.128423D-06 0.0000000 0.0000000 0.0000000 0.0000000 489400.0000000 0.166264D-04 -0.432303D-05 0.997514D-06 0.0000000 0.0000000 0.0000000 0.0000000 111400.0000000 0.875168D-04 -0.227413D-04 0.525480D-05 0.0000000 0.0000000 0.0000000 0.0000000 31560.0000000 0.368990D-03 -0.960116D-04 0.221450D-04 0.0000000 0.0000000 0.0000000 0.0000000 10320.0000000 0.133903D-02 -0.348376D-03 0.805464D-04 0.0000000 0.0000000 0.0000000 0.0000000 3731.0000000 0.435636D-02 -0.113836D-02 0.262506D-03 0.0000000 0.0000000 0.0000000 0.0000000 1456.0000000 0.128955D-01 -0.338744D-02 0.784220D-03 0.0000000 0.0000000 0.0000000 0.0000000 604.1000000 0.348201D-01 -0.931505D-02 0.215039D-02 0.0000000 0.0000000 0.0000000 0.0000000 263.5000000 0.843530D-01 -0.233023D-01 0.541974D-02 0.0000000 0.0000000 0.0000000 0.0000000 119.8000000 0.175907D+00 -0.523486D-01 0.121686D-01 0.0000000 0.0000000 0.0000000 0.0000000 56.3200000 0.292091D+00 -0.999499D-01 0.236823D-01 0.0000000 0.0000000 0.0000000 0.0000000 27.1900000 0.328220D+00 -0.150560D+00 0.360937D-01 0.0000000 0.0000000 0.0000000 0.0000000 13.2600000 0.186927D+00 -0.119121D+00 0.303284D-01 0.0000000 0.0000000 0.0000000 0.0000000 6.0520000 0.310430D-01 0.108091D+00 -0.309034D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.9810000 -0.508922D-03 0.411129D+00 -0.119126D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.4760000 0.148836D-02 0.457214D+00 -0.211145D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.7334000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2447000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1088000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0467200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1461.0000000 0.208613D-03 -0.371947D-04 0.0000000 0.0000000 0.0000000 0.0000000 346.2000000 0.181005D-02 -0.328563D-03 0.0000000 0.0000000 0.0000000 0.0000000 112.2000000 0.973433D-02 -0.174264D-02 0.0000000 0.0000000 0.0000000 0.0000000 42.5100000 0.378266D-01 -0.694828D-02 0.0000000 0.0000000 0.0000000 0.0000000 17.7200000 0.110898D+00 -0.202807D-01 0.0000000 0.0000000 0.0000000 0.0000000 7.8520000 0.234295D+00 -0.448657D-01 0.0000000 0.0000000 0.0000000 0.0000000 3.5710000 0.345245D+00 -0.643278D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.6370000 0.331430D+00 -0.752666D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.7382000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2577000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0977300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0369000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 1.3170000 1.0000000 0.0000000 0.0000000 0.0000000 0.5260000 0.0000000 1.0000000 0.0000000 0.0000000 0.2100000 0.0000000 0.0000000 1.0000000 0.0000000 0.0840000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1300000 1.0000000 0.0000000 0.0000000 0.2580000 0.0000000 1.0000000 0.0000000 0.5130000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.2520000 1.0000000 0.0000000 0.5430000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.4460000 1.0000000 $ SILICON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ SILICON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 14 $ S-TYPE FUNCTIONS 20 7 0 3948000.0000000 0.203712D-05 -0.542085D-06 0.138907D-06 0.0000000 0.0000000 0.0000000 0.0000000 591100.0000000 0.158394D-04 -0.421677D-05 0.107953D-05 0.0000000 0.0000000 0.0000000 0.0000000 134500.0000000 0.833590D-04 -0.221813D-04 0.568628D-05 0.0000000 0.0000000 0.0000000 0.0000000 38120.0000000 0.351361D-03 -0.936028D-04 0.239537D-04 0.0000000 0.0000000 0.0000000 0.0000000 12460.0000000 0.127660D-02 -0.340116D-03 0.872409D-04 0.0000000 0.0000000 0.0000000 0.0000000 4504.0000000 0.415191D-02 -0.111061D-02 0.284163D-03 0.0000000 0.0000000 0.0000000 0.0000000 1758.0000000 0.123030D-01 -0.330878D-02 0.849840D-03 0.0000000 0.0000000 0.0000000 0.0000000 729.1000000 0.333102D-01 -0.911602D-02 0.233527D-02 0.0000000 0.0000000 0.0000000 0.0000000 318.0000000 0.809845D-01 -0.228790D-01 0.590466D-02 0.0000000 0.0000000 0.0000000 0.0000000 144.6000000 0.170290D+00 -0.517119D-01 0.133461D-01 0.0000000 0.0000000 0.0000000 0.0000000 67.9700000 0.286879D+00 -0.999091D-01 0.262889D-01 0.0000000 0.0000000 0.0000000 0.0000000 32.8200000 0.330340D+00 -0.152747D+00 0.407426D-01 0.0000000 0.0000000 0.0000000 0.0000000 16.0300000 0.196602D+00 -0.127508D+00 0.361476D-01 0.0000000 0.0000000 0.0000000 0.0000000 7.3960000 0.354535D-01 0.946963D-01 -0.303923D-01 0.0000000 0.0000000 0.0000000 0.0000000 3.6610000 -0.535204D-03 0.414036D+00 -0.135961D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.8230000 0.161465D-02 0.467934D+00 -0.250144D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.9147000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3393000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1500000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0643800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1780.0000000 0.201206D-03 -0.427152D-04 0.0000000 0.0000000 0.0000000 0.0000000 421.8000000 0.174937D-02 -0.377039D-03 0.0000000 0.0000000 0.0000000 0.0000000 136.7000000 0.948141D-02 -0.202240D-02 0.0000000 0.0000000 0.0000000 0.0000000 51.8100000 0.372313D-01 -0.812833D-02 0.0000000 0.0000000 0.0000000 0.0000000 21.6000000 0.110763D+00 -0.242272D-01 0.0000000 0.0000000 0.0000000 0.0000000 9.5630000 0.237933D+00 -0.543825D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.3500000 0.353691D+00 -0.799051D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.0060000 0.328839D+00 -0.888958D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.9205000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3500000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1381000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0533800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1260000 1.0000000 0.0000000 0.0000000 0.0000000 0.3210000 0.0000000 1.0000000 0.0000000 0.0000000 0.8170000 0.0000000 0.0000000 1.0000000 0.0000000 2.0820000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1690000 1.0000000 0.0000000 0.0000000 0.3410000 0.0000000 1.0000000 0.0000000 0.6880000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3200000 1.0000000 0.0000000 0.7050000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.5830000 1.0000000 $ PHOSPHOROUS (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ PHOSPHOROUS (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 15 $ S-TYPE FUNCTIONS 20 7 0 4666000.0000000 0.196759D-05 -0.534153D-06 0.146776D-06 0.0000000 0.0000000 0.0000000 0.0000000 698600.0000000 0.152963D-04 -0.415422D-05 0.114064D-05 0.0000000 0.0000000 0.0000000 0.0000000 159000.0000000 0.804826D-04 -0.218484D-04 0.600568D-05 0.0000000 0.0000000 0.0000000 0.0000000 45040.0000000 0.339737D-03 -0.923272D-04 0.253427D-04 0.0000000 0.0000000 0.0000000 0.0000000 14720.0000000 0.123291D-02 -0.335109D-03 0.921606D-04 0.0000000 0.0000000 0.0000000 0.0000000 5323.0000000 0.401345D-02 -0.109508D-02 0.300563D-03 0.0000000 0.0000000 0.0000000 0.0000000 2076.0000000 0.119124D-01 -0.326798D-02 0.899884D-03 0.0000000 0.0000000 0.0000000 0.0000000 861.1000000 0.322511D-01 -0.899951D-02 0.247354D-02 0.0000000 0.0000000 0.0000000 0.0000000 375.7000000 0.786643D-01 -0.226528D-01 0.626812D-02 0.0000000 0.0000000 0.0000000 0.0000000 170.8000000 0.166458D+00 -0.514650D-01 0.142598D-01 0.0000000 0.0000000 0.0000000 0.0000000 80.2900000 0.283039D+00 -0.100186D+00 0.282769D-01 0.0000000 0.0000000 0.0000000 0.0000000 38.7700000 0.331942D+00 -0.155075D+00 0.445124D-01 0.0000000 0.0000000 0.0000000 0.0000000 18.9300000 0.203352D+00 -0.133818D+00 0.407217D-01 0.0000000 0.0000000 0.0000000 0.0000000 8.7960000 0.383183D-01 0.878361D-01 -0.301908D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.3580000 -0.384720D-03 0.422581D+00 -0.152894D+00 0.0000000 0.0000000 0.0000000 0.0000000 2.1740000 0.158744D-02 0.474899D+00 -0.282411D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.0950000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4400000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1945000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0837600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 2010.0000000 0.215915D-03 -0.511444D-04 0.0000000 0.0000000 0.0000000 0.0000000 476.3000000 0.187536D-02 -0.448356D-03 0.0000000 0.0000000 0.0000000 0.0000000 154.4000000 0.101742D-01 -0.242340D-02 0.0000000 0.0000000 0.0000000 0.0000000 58.5100000 0.399856D-01 -0.969826D-02 0.0000000 0.0000000 0.0000000 0.0000000 24.4000000 0.118563D+00 -0.290965D-01 0.0000000 0.0000000 0.0000000 0.0000000 10.8000000 0.251816D+00 -0.641726D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.9130000 0.366565D+00 -0.945071D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.2690000 0.316177D+00 -0.934700D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.0430000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4313000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1767000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0700900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1660000 1.0000000 0.0000000 0.0000000 0.0000000 0.4180000 0.0000000 1.0000000 0.0000000 0.0000000 1.0540000 0.0000000 0.0000000 1.0000000 0.0000000 2.6560000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2190000 1.0000000 0.0000000 0.0000000 0.4500000 0.0000000 1.0000000 0.0000000 0.9230000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4120000 1.0000000 0.0000000 0.9030000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.7450000 1.0000000 $ SULFUR (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ SULFUR (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 16 $ S-TYPE FUNCTIONS 20 7 0 5481000.0000000 0.189338D-05 -0.522912D-06 0.151823D-06 0.0000000 0.0000000 0.0000000 0.0000000 820600.0000000 0.147211D-04 -0.406690D-05 0.118008D-05 0.0000000 0.0000000 0.0000000 0.0000000 186700.0000000 0.775084D-04 -0.214065D-04 0.621699D-05 0.0000000 0.0000000 0.0000000 0.0000000 52880.0000000 0.327224D-03 -0.904540D-04 0.262405D-04 0.0000000 0.0000000 0.0000000 0.0000000 17250.0000000 0.119365D-02 -0.330080D-03 0.959040D-04 0.0000000 0.0000000 0.0000000 0.0000000 6226.0000000 0.388393D-02 -0.107782D-02 0.312678D-03 0.0000000 0.0000000 0.0000000 0.0000000 2429.0000000 0.115336D-01 -0.321874D-02 0.936322D-03 0.0000000 0.0000000 0.0000000 0.0000000 1007.0000000 0.312748D-01 -0.887217D-02 0.257790D-02 0.0000000 0.0000000 0.0000000 0.0000000 439.5000000 0.764387D-01 -0.223771D-01 0.654121D-02 0.0000000 0.0000000 0.0000000 0.0000000 199.8000000 0.162700D+00 -0.510577D-01 0.149630D-01 0.0000000 0.0000000 0.0000000 0.0000000 93.9200000 0.279328D+00 -0.100225D+00 0.298940D-01 0.0000000 0.0000000 0.0000000 0.0000000 45.3400000 0.333145D+00 -0.156795D+00 0.476946D-01 0.0000000 0.0000000 0.0000000 0.0000000 22.1500000 0.209836D+00 -0.139748D+00 0.449556D-01 0.0000000 0.0000000 0.0000000 0.0000000 10.3400000 0.415974D-01 0.810059D-01 -0.293009D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.1190000 -0.450552D-03 0.430883D+00 -0.168916D+00 0.0000000 0.0000000 0.0000000 0.0000000 2.5530000 0.168855D-02 0.481688D+00 -0.311014D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.2820000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5450000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2411000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1035000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 2200.0000000 0.239049D-03 -0.608562D-04 0.0000000 0.0000000 0.0000000 0.0000000 521.4000000 0.207686D-02 -0.530419D-03 0.0000000 0.0000000 0.0000000 0.0000000 169.0000000 0.112363D-01 -0.287915D-02 0.0000000 0.0000000 0.0000000 0.0000000 64.0500000 0.440690D-01 -0.114397D-01 0.0000000 0.0000000 0.0000000 0.0000000 26.7200000 0.129168D+00 -0.342764D-01 0.0000000 0.0000000 0.0000000 0.0000000 11.8300000 0.269083D+00 -0.735811D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.3780000 0.378611D+00 -0.107782D+00 0.0000000 0.0000000 0.0000000 0.0000000 2.4820000 0.296779D+00 -0.879769D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.1160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4848000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2006000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0795100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.2050000 1.0000000 0.0000000 0.0000000 0.0000000 0.5120000 0.0000000 1.0000000 0.0000000 0.0000000 1.2810000 0.0000000 0.0000000 1.0000000 0.0000000 3.2030000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2550000 1.0000000 0.0000000 0.0000000 0.5290000 0.0000000 1.0000000 0.0000000 1.0960000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4630000 1.0000000 0.0000000 1.0710000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.8720000 1.0000000 $ CHLORINE (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ CHLORINE (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 17 $ S-TYPE FUNCTIONS 20 7 0 6410000.0000000 0.181350D-05 -0.508303D-06 0.153808D-06 0.0000000 0.0000000 0.0000000 0.0000000 959600.0000000 0.141118D-04 -0.395633D-05 0.119654D-05 0.0000000 0.0000000 0.0000000 0.0000000 218300.0000000 0.742406D-04 -0.208095D-04 0.629828D-05 0.0000000 0.0000000 0.0000000 0.0000000 61810.0000000 0.314131D-03 -0.881175D-04 0.266450D-04 0.0000000 0.0000000 0.0000000 0.0000000 20140.0000000 0.114642D-02 -0.321742D-03 0.974162D-04 0.0000000 0.0000000 0.0000000 0.0000000 7264.0000000 0.373888D-02 -0.105277D-02 0.318360D-03 0.0000000 0.0000000 0.0000000 0.0000000 2832.0000000 0.110946D-01 -0.314183D-02 0.952377D-03 0.0000000 0.0000000 0.0000000 0.0000000 1175.0000000 0.301152D-01 -0.866363D-02 0.262430D-02 0.0000000 0.0000000 0.0000000 0.0000000 512.6000000 0.739145D-01 -0.219353D-01 0.668160D-02 0.0000000 0.0000000 0.0000000 0.0000000 233.0000000 0.158258D+00 -0.502584D-01 0.153595D-01 0.0000000 0.0000000 0.0000000 0.0000000 109.5000000 0.274753D+00 -0.995414D-01 0.309432D-01 0.0000000 0.0000000 0.0000000 0.0000000 52.8600000 0.334066D+00 -0.157647D+00 0.500638D-01 0.0000000 0.0000000 0.0000000 0.0000000 25.8400000 0.217589D+00 -0.146024D+00 0.489782D-01 0.0000000 0.0000000 0.0000000 0.0000000 12.1700000 0.457278D-01 0.692230D-01 -0.260807D-01 0.0000000 0.0000000 0.0000000 0.0000000 6.0300000 -0.134739D-03 0.430412D+00 -0.178426D+00 0.0000000 0.0000000 0.0000000 0.0000000 3.0120000 0.163933D-02 0.490802D+00 -0.332324D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.5110000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6604000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2926000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1254000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 2548.0000000 0.235702D-03 -0.635410D-04 0.0000000 0.0000000 0.0000000 0.0000000 603.7000000 0.205158D-02 -0.553259D-03 0.0000000 0.0000000 0.0000000 0.0000000 195.6000000 0.111543D-01 -0.302795D-02 0.0000000 0.0000000 0.0000000 0.0000000 74.1500000 0.439816D-01 -0.120650D-01 0.0000000 0.0000000 0.0000000 0.0000000 30.9400000 0.129994D+00 -0.366348D-01 0.0000000 0.0000000 0.0000000 0.0000000 13.6900000 0.272959D+00 -0.790764D-01 0.0000000 0.0000000 0.0000000 0.0000000 6.2290000 0.383690D+00 -0.117422D+00 0.0000000 0.0000000 0.0000000 0.0000000 2.8780000 0.291870D+00 -0.860943D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.2820000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5641000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2348000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0931200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.2500000 1.0000000 0.0000000 0.0000000 0.0000000 0.6180000 0.0000000 1.0000000 0.0000000 0.0000000 1.5290000 0.0000000 0.0000000 1.0000000 0.0000000 3.7810000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.3200000 1.0000000 0.0000000 0.0000000 0.6560000 0.0000000 1.0000000 0.0000000 1.3450000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.5560000 1.0000000 0.0000000 1.3020000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 1.0530000 1.0000000 $ ARGON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] $ ARGON (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h] a 18 $ S-TYPE FUNCTIONS 20 7 0 7401000.0000000 0.00000175 -0.00000050 0.00000016 0.0000000 0.0000000 0.0000000 0.0000000 1108000.0000000 0.00001361 -0.00000387 0.00000121 0.0000000 0.0000000 0.0000000 0.0000000 252100.0000000 0.00007163 -0.00002034 0.00000636 0.0000000 0.0000000 0.0000000 0.0000000 71380.0000000 0.00030303 -0.00008609 0.00002689 0.0000000 0.0000000 0.0000000 0.0000000 23260.0000000 0.00110608 -0.00031444 0.00009834 0.0000000 0.0000000 0.0000000 0.0000000 8390.0000000 0.00360671 -0.00102841 0.00032129 0.0000000 0.0000000 0.0000000 0.0000000 3271.0000000 0.01071321 -0.00307267 0.00096200 0.0000000 0.0000000 0.0000000 0.0000000 1357.0000000 0.02910677 -0.00847532 0.00265245 0.0000000 0.0000000 0.0000000 0.0000000 592.0000000 0.07166011 -0.02152008 0.00677035 0.0000000 0.0000000 0.0000000 0.0000000 269.1000000 0.15414053 -0.04944932 0.01561727 0.0000000 0.0000000 0.0000000 0.0000000 126.5000000 0.27041707 -0.09877592 0.03171666 0.0000000 0.0000000 0.0000000 0.0000000 61.0300000 0.33485470 -0.15830822 0.05199742 0.0000000 0.0000000 0.0000000 0.0000000 29.8600000 0.22434631 -0.15140298 0.05247514 0.0000000 0.0000000 0.0000000 0.0000000 14.1700000 0.05000284 0.05824264 -0.02264147 0.0000000 0.0000000 0.0000000 0.0000000 7.0220000 0.00006459 0.42938305 -0.18606229 0.0000000 0.0000000 0.0000000 0.0000000 3.5110000 0.00168641 0.49908884 -0.35014547 0.0000000 0.0000000 0.0000000 0.0000000 1.7580000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7841000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3480000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1491000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 2927.0000000 0.00023199 -0.00006491 0.0000000 0.0000000 0.0000000 0.0000000 693.5000000 0.00202329 -0.00056531 0.0000000 0.0000000 0.0000000 0.0000000 224.7000000 0.01103401 -0.00310988 0.0000000 0.0000000 0.0000000 0.0000000 85.1700000 0.04383970 -0.01246964 0.0000000 0.0000000 0.0000000 0.0000000 35.5300000 0.13035904 -0.03822465 0.0000000 0.0000000 0.0000000 0.0000000 15.7300000 0.27574991 -0.08307918 0.0000000 0.0000000 0.0000000 0.0000000 7.1650000 0.38764330 -0.12459409 0.0000000 0.0000000 0.0000000 0.0000000 3.3220000 0.28740741 -0.08329713 0.0000000 0.0000000 0.0000000 0.0000000 1.4780000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6552000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2751000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1097000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.3090000 1.0000000 0.0000000 0.0000000 0.0000000 0.7700000 0.0000000 1.0000000 0.0000000 0.0000000 1.9170000 0.0000000 0.0000000 1.0000000 0.0000000 4.7760000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.4080000 1.0000000 0.0000000 0.0000000 0.8250000 0.0000000 1.0000000 0.0000000 1.6680000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.6650000 1.0000000 0.0000000 1.5620000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 1.2640000 1.0000000 $ CALCIUM (26s,18p,8d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ CALCIUM (26s,18p,8d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 20 $ S-TYPE FUNCTIONS 26 8 0 28249600.0000000 0.00000043 -0.00000012 0.00000004 -0.00000001 0.0000000 0.0000000 0.0000000 0.0000000 4250190.0000000 0.00000329 -0.00000096 0.00000033 -0.00000008 0.0000000 0.0000000 0.0000000 0.0000000 975014.0000000 0.00001714 -0.00000497 0.00000172 -0.00000041 0.0000000 0.0000000 0.0000000 0.0000000 277446.0000000 0.00007228 -0.00002099 0.00000724 -0.00000173 0.0000000 0.0000000 0.0000000 0.0000000 90454.7000000 0.00026522 -0.00007701 0.00002656 -0.00000634 0.0000000 0.0000000 0.0000000 0.0000000 32515.9000000 0.00087484 -0.00025431 0.00008772 -0.00002094 0.0000000 0.0000000 0.0000000 0.0000000 12610.6000000 0.00264991 -0.00077168 0.00026618 -0.00006356 0.0000000 0.0000000 0.0000000 0.0000000 5190.7700000 0.00748447 -0.00219083 0.00075622 -0.00018056 0.0000000 0.0000000 0.0000000 0.0000000 2242.3300000 0.01973093 -0.00583567 0.00201618 -0.00048155 0.0000000 0.0000000 0.0000000 0.0000000 1011.5300000 0.04779799 -0.01446869 0.00501203 -0.00119721 0.0000000 0.0000000 0.0000000 0.0000000 475.5470000 0.10359562 -0.03280384 0.01141485 -0.00272889 0.0000000 0.0000000 0.0000000 0.0000000 232.0720000 0.19293018 -0.06674435 0.02345426 -0.00561187 0.0000000 0.0000000 0.0000000 0.0000000 116.8740000 0.28626757 -0.11668667 0.04173784 -0.01001305 0.0000000 0.0000000 0.0000000 0.0000000 60.3427000 0.29278494 -0.15919701 0.05894305 -0.01419051 0.0000000 0.0000000 0.0000000 0.0000000 31.5244000 0.16312798 -0.11620650 0.04503419 -0.01092170 0.0000000 0.0000000 0.0000000 0.0000000 16.0308000 0.03221688 0.10547012 -0.04437618 0.01086343 0.0000000 0.0000000 0.0000000 0.0000000 8.4599200 0.00059258 0.42483472 -0.21875449 0.05501493 0.0000000 0.0000000 0.0000000 0.0000000 4.5271800 0.00104790 0.45779736 -0.36363043 0.09688214 0.0000000 0.0000000 0.0000000 0.0000000 2.4185900 -0.00038379 0.16619966 -0.15422068 0.03947968 0.0000000 0.0000000 0.0000000 0.0000000 1.2512900 0.00015772 0.01462386 0.35238152 -0.10866983 0.0000000 0.0000000 0.0000000 0.0000000 0.6434300 -0.00014357 0.00204654 0.61412099 -0.22728320 0.0000000 0.0000000 0.0000000 0.0000000 0.3291800 0.00005770 0.00019519 0.30037275 -0.25708490 0.0000000 0.0000000 0.0000000 0.0000000 0.1423900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0781900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0376300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0182900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 18 7 0 406353.0000000 0.00000023 -0.00000007 0.00000002 0.0000000 0.0000000 0.0000000 0.0000000 13600.7000000 0.00002393 -0.00000779 0.00000162 0.0000000 0.0000000 0.0000000 0.0000000 3235.4700000 0.00021218 -0.00006908 0.00001439 0.0000000 0.0000000 0.0000000 0.0000000 1053.0500000 0.00122733 -0.00040059 0.00008354 0.0000000 0.0000000 0.0000000 0.0000000 403.5690000 0.00545277 -0.00178490 0.00037208 0.0000000 0.0000000 0.0000000 0.0000000 171.4900000 0.01962669 -0.00648320 0.00135333 0.0000000 0.0000000 0.0000000 0.0000000 78.2363000 0.05827993 -0.01956244 0.00408642 0.0000000 0.0000000 0.0000000 0.0000000 37.6065000 0.13955299 -0.04824767 0.01011073 0.0000000 0.0000000 0.0000000 0.0000000 18.7090000 0.25592562 -0.09128611 0.01916725 0.0000000 0.0000000 0.0000000 0.0000000 9.5004100 0.33998132 -0.12842086 0.02716132 0.0000000 0.0000000 0.0000000 0.0000000 4.9055700 0.27304774 -0.09952292 0.02080774 0.0000000 0.0000000 0.0000000 0.0000000 2.5267000 0.09644148 0.09012384 -0.02308515 0.0000000 0.0000000 0.0000000 0.0000000 1.2713900 0.00955231 0.35519880 -0.08551094 0.0000000 0.0000000 0.0000000 0.0000000 0.6260100 0.00067589 0.44448891 -0.11794499 0.0000000 0.0000000 0.0000000 0.0000000 0.3009900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1176900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0511600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0214200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 5 0 39.5628000 0.00344600 0.0000000 0.0000000 0.0000000 0.0000000 11.4373000 0.02136000 0.0000000 0.0000000 0.0000000 0.0000000 3.9674300 0.07544800 0.0000000 0.0000000 0.0000000 0.0000000 1.5247800 0.17152800 0.0000000 0.0000000 0.0000000 0.0000000 0.5904700 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2191400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0795700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0283400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.0860000 1.0000000 0.0000000 0.0000000 0.2580000 0.0000000 1.0000000 0.0000000 0.7741000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.1012000 1.0000000 0.0000000 0.3023000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.2534000 1.0000000 $ SCANDIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ SCANDIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 21 $ S-TYPE FUNCTIONS 28 9 0 1.194950E+08 6.485949E-08 -3.759394E-08 7.277775E-09 -1.751768E-09 3.023751E-09 -4.699340E-09 -5.382706E-09 8.181715E-09 0.0000000 2.149920E+07 4.284789E-07 -2.483745E-07 4.808602E-08 -1.157503E-08 2.009343E-08 -3.121033E-08 -3.464964E-08 5.531212E-08 0.0000000 4.807030E+06 2.485007E-06 -1.440342E-06 2.788306E-07 -6.711375E-08 1.156659E-07 -1.797873E-07 -2.077081E-07 3.110133E-07 0.0000000 1.284400E+06 1.142200E-05 -6.621203E-06 1.281931E-06 -3.085845E-07 5.364214E-07 -8.330969E-07 -9.176214E-07 1.484627E-06 0.0000000 3.965950E+05 4.446960E-05 -2.577627E-05 4.990129E-06 -1.201088E-06 2.066097E-06 -3.212062E-06 -3.749175E-06 5.517880E-06 0.0000000 1.375750E+05 1.513206E-04 -8.773842E-05 1.699051E-05 -4.090037E-06 7.126727E-06 -1.106577E-05 -1.202459E-05 1.987947E-05 0.0000000 5.236680E+04 4.641311E-04 -2.691491E-04 5.212700E-05 -1.254629E-05 2.151877E-05 -3.346404E-05 -3.967943E-05 5.688854E-05 0.0000000 2.145490E+04 1.311834E-03 -7.615431E-04 1.476347E-04 -3.554102E-05 6.213603E-05 -9.645132E-05 -1.028180E-04 1.752133E-04 0.0000000 9.316060E+03 3.474539E-03 -2.020037E-03 3.921373E-04 -9.438160E-05 1.612839E-04 -2.509128E-04 -3.033647E-04 4.210802E-04 0.0000000 4.235400E+03 8.703081E-03 -5.080893E-03 9.900468E-04 -2.383648E-04 4.183292E-04 -6.492071E-04 -6.770787E-04 1.193679E-03 0.0000000 1.997440E+03 2.066048E-02 -1.215118E-02 2.383475E-03 -5.737202E-04 9.766017E-04 -1.520210E-03 -1.876278E-03 2.520603E-03 0.0000000 9.704300E+02 4.605121E-02 -2.752281E-02 5.475682E-03 -1.318746E-03 2.324551E-03 -3.607668E-03 -3.671941E-03 6.726648E-03 0.0000000 4.832710E+02 9.414403E-02 -5.797250E-02 1.183105E-02 -2.849209E-03 4.827024E-03 -7.524161E-03 -9.536033E-03 1.230813E-02 0.0000000 2.458060E+02 1.684787E-01 -1.101259E-01 2.357475E-02 -5.684235E-03 1.009998E-02 -1.568944E-02 -1.530677E-02 3.008461E-02 0.0000000 1.273600E+02 2.427557E-01 -1.781088E-01 4.140241E-02 -9.991445E-03 1.673441E-02 -2.620054E-02 -3.545668E-02 4.143790E-02 0.0000000 6.707880E+01 2.400019E-01 -2.198344E-01 5.818726E-02 -1.409713E-02 2.581961E-02 -4.021946E-02 -3.294163E-02 8.479558E-02 0.0000000 3.583710E+01 1.296899E-01 -1.529949E-01 4.596130E-02 -1.116554E-02 1.659005E-02 -2.662630E-02 -5.839314E-02 2.415501E-02 0.0000000 1.937130E+01 5.179276E-02 5.678122E-02 -2.847061E-02 6.912254E-03 -5.993844E-03 1.032930E-02 6.538662E-02 2.824664E-02 0.0000000 1.055710E+01 8.932598E-02 3.530772E-01 -1.817584E-01 4.558164E-02 -9.265210E-02 1.480576E-01 6.318978E-02 -4.174669E-01 0.0000000 5.772490E+00 1.143741E-01 4.663403E-01 -3.512111E-01 9.219903E-02 -1.475540E-01 2.660165E-01 5.906996E-01 -5.850258E-01 0.0000000 3.145400E+00 5.378437E-02 2.199163E-01 -2.324215E-01 6.237781E-02 -1.531648E-01 2.494336E-01 -1.332877E-01 -4.454488E-01 0.0000000 1.692490E+00 7.075763E-03 2.889190E-02 2.277188E-01 -7.194592E-02 2.278575E-01 -5.406974E-01 -3.017064E-01 4.127336E+00 0.0000000 8.886490E-01 4.599282E-04 7.763282E-04 5.757256E-01 -1.917054E-01 3.441065E-01 -1.045556E+00 -2.969901E+00 -2.305176E+00 0.0000000 4.710930E-01 -4.575677E-05 -8.474216E-04 4.062223E-01 -2.379872E-01 7.482063E-01 -1.827419E-01 4.814088E+00 -5.710689E+00 0.0000000 2.492860E-01 1.697886E-05 -1.233881E-04 8.525293E-02 -1.129999E-01 -7.586006E-01 2.749406E+00 -8.352144E-01 9.548572E+00 0.0000000 9.998800E-02 -4.762361E-06 -1.245485E-05 3.975498E-03 3.424078E-01 -1.492845E+00 -1.329988E+00 -4.401836E+00 -8.563715E+00 0.0000000 4.636900E-02 1.150180E-05 3.906270E-05 1.954373E-03 6.263064E-01 7.089234E-01 -1.651389E+00 5.729989E+00 6.185611E+00 0.0000000 2.160600E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 5.507050E+04 2.000000E-06 -1.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 -1.000000E-06 0.0000000 1.374170E+04 2.100000E-05 -7.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 -6.000000E-06 -7.000000E-06 0.0000000 4.365400E+03 1.300000E-04 -4.200000E-05 1.000000E-05 1.200000E-05 2.700000E-05 -2.400000E-05 -4.300000E-05 0.0000000 1.642260E+03 6.120000E-04 -2.010000E-04 4.900000E-05 5.900000E-05 1.150000E-04 -1.730000E-04 -2.170000E-04 0.0000000 6.940660E+02 2.397000E-03 -7.890000E-04 1.930000E-04 2.320000E-04 4.920000E-04 -4.550000E-04 -8.070000E-04 0.0000000 3.177420E+02 8.073000E-03 -2.669000E-03 6.490000E-04 7.880000E-04 1.527000E-03 -2.275000E-03 -2.887000E-03 0.0000000 1.538990E+02 2.372600E-02 -7.922000E-03 1.942000E-03 2.330000E-03 4.936000E-03 -4.543000E-03 -8.161000E-03 0.0000000 7.776650E+01 6.062000E-02 -2.059800E-02 5.022000E-03 6.094000E-03 1.174700E-02 -1.774200E-02 -2.271300E-02 0.0000000 4.067360E+01 1.298550E-01 -4.537500E-02 1.117500E-02 1.337600E-02 2.860300E-02 -2.427100E-02 -4.739600E-02 0.0000000 2.190610E+01 2.210980E-01 -7.963200E-02 1.947300E-02 2.370100E-02 4.436000E-02 -7.561100E-02 -8.968000E-02 0.0000000 1.207950E+01 2.932320E-01 -1.106180E-01 2.764700E-02 3.278900E-02 7.619200E-02 -4.487900E-02 -1.077940E-01 0.0000000 6.753490E+00 2.767500E-01 -1.082040E-01 2.646600E-02 3.290900E-02 5.760600E-02 -1.899630E-01 -1.913740E-01 0.0000000 3.763210E+00 1.477940E-01 -9.200000E-04 -1.460000E-03 -2.231000E-03 2.398700E-02 1.273510E-01 3.672400E-02 0.0000000 2.049730E+00 3.202400E-02 2.175660E-01 -6.499500E-02 -7.361100E-02 -2.155680E-01 1.161170E-01 1.201016E+00 0.0000000 1.086450E+00 2.890000E-04 3.921900E-01 -1.156050E-01 -1.369540E-01 -3.753780E-01 1.348698E+00 3.399550E-01 0.0000000 5.640870E-01 -1.467000E-03 3.639770E-01 -1.382000E-01 -1.677060E-01 -4.369340E-01 -1.512311E+00 -3.802289E+00 0.0000000 2.810200E-01 -7.670000E-04 1.499530E-01 7.281000E-03 -5.268600E-02 1.222472E+00 -9.436110E-01 4.448876E+00 0.0000000 1.215440E-01 -5.800000E-05 1.514700E-02 3.621410E-01 5.744330E-01 4.294290E-01 2.307450E+00 -2.513096E+00 0.0000000 5.345900E-02 -1.100000E-05 5.690000E-04 5.420120E-01 5.236500E-01 -9.345890E-01 -1.217237E+00 4.021440E-01 0.0000000 2.321500E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 2.056060E+02 2.380000E-04 -2.430000E-04 -3.220000E-04 -4.530000E-04 -5.240000E-04 0.0000000 6.102270E+01 2.167000E-03 -2.214000E-03 -2.876000E-03 -3.796000E-03 -6.793000E-03 0.0000000 2.336300E+01 1.084900E-02 -1.110700E-02 -1.481800E-02 -2.077300E-02 -2.631900E-02 0.0000000 9.963460E+00 3.588100E-02 -3.697000E-02 -4.843800E-02 -6.544600E-02 -1.219320E-01 0.0000000 4.489450E+00 9.349100E-02 -9.781500E-02 -1.307580E-01 -1.943420E-01 -2.498200E-01 0.0000000 2.117950E+00 1.810760E-01 -1.845670E-01 -2.428420E-01 -3.147140E-01 -6.181690E-01 0.0000000 1.012018E+00 2.575930E-01 -2.472790E-01 -2.844310E-01 -2.516280E-01 9.989180E-01 0.0000000 4.810450E-01 2.918550E-01 -2.053770E-01 1.037260E-01 1.085315E+00 5.962450E-01 0.0000000 2.264880E-01 2.690060E-01 1.036720E-01 7.430280E-01 -1.291800E-02 -2.138243E+00 0.0000000 1.050570E-01 1.881740E-01 4.618980E-01 9.533700E-02 -1.243783E+00 1.973082E+00 0.0000000 4.768200E-02 7.324300E-02 3.834000E-01 -6.651170E-01 7.723990E-01 -6.527370E-01 0.0000000 2.066000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.340000E+00 1.0000000 0.0000000 0.0000000 0.0000000 7.657000E-01 0.0000000 1.0000000 0.0000000 0.0000000 2.505000E-01 0.0000000 0.0000000 1.0000000 0.0000000 8.200000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.727200E+00 1.0000000 0.0000000 0.0000000 5.445000E-01 0.0000000 1.0000000 0.0000000 1.717000E-01 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.159200E+00 1.0000000 0.0000000 3.308000E-01 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 5.720000E-01 1.0000000 $ TITANIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ TITANIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 22 $ S-TYPE FUNCTIONS 28 9 0 1.22647E+08 7.095361E-08 -4.075872E-08 8.126533E-09 -1.917924E-09 3.549931E-09 -5.483292E-09 -6.513149E-09 -8.931375E-09 0.0000000 2.19562E+07 4.715986E-07 -2.709226E-07 5.402507E-08 -1.275194E-08 2.360021E-08 -3.632168E-08 -4.297168E-08 -6.25768E-08 0.0000000 4.90233E+06 2.73436E-06 -1.570715E-06 3.131603E-07 -7.390566E-08 1.36798E-07 -2.115133E-07 -2.514831E-07 -3.389705E-07 0.0000000 1.31060E+06 1.254715E-05 -7.208331E-06 1.437508E-06 -3.393166E-07 6.279605E-07 -9.655732E-07 -1.141345E-06 -1.686299E-06 0.0000000 405228.0000000 4.87474E-05 -2.800379E-05 5.583328E-06 -1.317608E-06 2.438963E-06 -3.775667E-06 -4.494753E-06 -5.932742E-06 0.0000000 140757.0000000 0.0001656213 -9.517165E-05 1.898417E-05 -4.481371E-06 8.293127E-06 -1.273208E-05 -1.502517E-05 -2.274958E-05 0.0000000 53625.1000000 0.000507645 -0.000291772 5.819596E-05 -1.373284E-05 2.542185E-05 -3.942849E-05 -4.703008E-05 -6.006257E-05 0.0000000 21976.2000000 0.001435019 -0.0008256845 0.0001649019 -3.892998E-05 7.203924E-05 -0.0001103639 -0.0001299433 -0.0002033896 0.0000000 9539.6000000 0.003802412 -0.002191592 0.0004381911 -0.0001033977 0.0001914264 -0.0002976 -0.0003558767 -0.0004358911 0.0000000 4334.3700000 0.009523779 -0.005513608 0.001107231 -0.0002614367 0.0004837789 -0.0007394247 -0.0008684153 -0.001410248 0.0000000 2042.8900000 0.02256875 -0.01317331 0.002663108 -0.0006284415 0.001163735 -0.001814232 -0.00217575 -0.00254425 0.0000000 992.3080000 0.05005125 -0.02972775 0.006103966 -0.001441853 0.002668623 -0.004069364 -0.004767576 -0.008077296 0.0000000 494.4460000 0.1012414 -0.06213528 0.01310044 -0.003093015 0.005731308 -0.008975097 -0.01081297 -0.01186207 0.0000000 251.9070000 0.1777644 -0.1164183 0.02583473 -0.006111397 0.0113213 -0.01720642 -0.02009361 -0.03676473 0.0000000 130.9050000 0.2479159 -0.1841156 0.04449334 -0.01052833 0.01955315 -0.03100851 -0.03788017 -0.03464619 0.0000000 69.2368000 0.2326747 -0.2185094 0.06033054 -0.01435524 0.02667333 -0.03994524 -0.04603327 -0.1101500 0.0000000 37.1847000 0.1178873 -0.1380868 0.04260364 -0.01013538 0.01900155 -0.03317775 -0.04444843 0.02928617 0.0000000 20.2157000 0.05105946 0.08418941 -0.04039406 0.009606909 -0.01799341 0.0350855 0.04721242 -0.1149519 0.0000000 11.0765000 0.0930772 0.3811652 -0.2075689 0.05144379 -0.09813293 0.1472194 0.1834186 0.6808841 0.0000000 6.0786700 0.1086846 0.4556996 -0.3654648 0.09453862 -0.1886658 0.3566400 0.5520638 0.3239576 0.0000000 3.3127700 0.04564404 0.1917966 -0.1936936 0.05074349 -0.09633798 0.1090647 -0.04585806 0.5267715 0.0000000 1.7725000 0.005168047 0.02151962 0.2988342 -0.09206241 0.2275436 -0.5756267 -1.2472690 -5.3925940 0.0000000 0.9173780 0.0003233996 0.0001959175 0.6067712 -0.2088530 0.5716640 -1.4038450 -1.4783690 6.7665820 0.0000000 0.4692830 -4.994148E-05 -0.0008089156 0.3552150 -0.2397326 0.3842511 1.2015530 4.8207520 -1.1926540 0.0000000 0.2192670 1.32042E-05 -5.422205E-05 0.04285188 -0.06020934 -0.9402894 2.1637410 -3.0078810 -5.8409860 0.0000000 0.1058110 -2.323768E-07 1.652837E-05 -0.000483546 0.3785445 -1.1052390 -2.2383990 -1.8911150 8.5792050 0.0000000 0.0484430 1.693377E-05 6.140255E-05 0.002744033 0.6064633 0.7263152 -0.8108372 4.3764350 -6.4382430 0.0000000 0.0225350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 59284.9000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010 0.0000000 14323.6000000 0.0000230 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000080 0.0000000 4537.2200000 0.0001440 -0.0000480 0.0000120 0.0000140 0.0000300 -0.0000300 -0.0000510 0.0000000 1726.5400000 0.0006600 -0.0002210 0.0000530 0.0000660 0.0001260 -0.0001900 -0.0002160 0.0000000 741.0750000 0.0025090 -0.0008440 0.0002030 0.0002520 0.0005190 -0.0005300 -0.0008980 0.0000000 343.8070000 0.0082940 -0.0028020 0.0006700 0.0008330 0.0016020 -0.0023950 -0.0027390 0.0000000 167.8840000 0.0242470 -0.0082780 0.0019960 0.0024740 0.0050910 -0.0052020 -0.0088510 0.0000000 85.0394000 0.0622310 -0.0216350 0.0051890 0.0064430 0.0123720 -0.0185070 -0.0213880 0.0000000 44.3829000 0.1342200 -0.0480470 0.0116400 0.0144110 0.0298140 -0.0291190 -0.0525740 0.0000000 23.7928000 0.2290500 -0.0846650 0.0203750 0.0253150 0.0477590 -0.0778450 -0.0825050 0.0000000 13.0536000 0.3003980 -0.1167480 0.0287140 0.0354780 0.0782150 -0.0607780 -0.1344340 0.0000000 7.2687200 0.2722610 -0.1071290 0.0257260 0.0321850 0.0582600 -0.1826750 -0.1828100 0.0000000 4.0380500 0.1350820 0.0190880 -0.0066880 -0.0077320 0.0051280 0.1166390 0.0962330 0.0000000 2.1929400 0.0260290 0.2461940 -0.0719850 -0.0869160 -0.2393170 0.2993610 1.4455690 0.0000000 1.1616200 -0.0003040 0.4013780 -0.1184150 -0.1425800 -0.3989020 1.2320890 -0.5030230 0.0000000 0.6032500 -0.0014340 0.3415650 -0.1300000 -0.1704350 -0.3113740 -1.8942480 -2.9722360 0.0000000 0.3001740 -0.0006540 0.1268890 0.0307110 0.0067360 1.2502300 -0.3673190 4.2730430 0.0000000 0.1302640 -0.0000400 0.0113200 0.3791430 0.5966850 0.2790480 2.0107700 -2.8303710 0.0000000 0.0572980 -0.0000100 0.0006740 0.5276150 0.4753380 -0.8988870 -1.1868670 0.7500080 0.0000000 0.0249520 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 249.3560000 0.0002310 -0.0002340 -0.0003770 -0.0004520 -0.0005630 0.0000000 74.7483000 0.0020800 -0.0021150 -0.0033820 -0.0038430 -0.0065570 0.0000000 28.9399000 0.0105420 -0.0107420 -0.0174880 -0.0209800 -0.0280350 0.0000000 12.5279000 0.0353670 -0.0363340 -0.0595610 -0.0691410 -0.1243040 0.0000000 5.7343100 0.0926070 -0.0971000 -0.1639910 -0.2118930 -0.2980530 0.0000000 2.7453100 0.1831320 -0.1877290 -0.2958230 -0.3288390 -0.5085580 0.0000000 1.3321200 0.2650160 -0.2464470 -0.2674980 -0.0835100 1.0461210 0.0000000 0.6410880 0.3000210 -0.1829140 0.2425250 1.0396670 0.3615210 0.0000000 0.3027810 0.2673900 0.1364430 0.7002880 -0.2452340 -1.8823220 0.0000000 0.1390530 0.1713110 0.4735860 -0.0562280 -1.0656140 1.7474600 0.0000000 0.0620290 0.0589290 0.3669010 -0.5893560 0.7625840 -0.4512010 0.0000000 0.02643956 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 3.5438000 1.0000000 0.0000000 0.0000000 0.0000000 1.1759000 0.0000000 1.0000000 0.0000000 0.0000000 0.3902000 0.0000000 0.0000000 1.0000000 0.0000000 0.1295000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 2.5611000 1.0000000 0.0000000 0.0000000 0.8111000 0.0000000 1.0000000 0.0000000 0.2569000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.8257000 1.0000000 0.0000000 0.5103000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 1.0105000 1.0000000 $ VANADIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ VANADIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 23 $ S-TYPE FUNCTIONS 28 9 0 1.28349E+08 7.559082E-08 -4.233311E-08 8.764631E-09 -2.028614E-09 -3.919381E-09 -6.06916E-09 -7.37951E-09 -9.582444E-09 0.0000000 2.29044E+07 5.044461E-07 -2.825169E-07 5.850453E-08 -1.354229E-08 -2.603331E-08 -4.016055E-08 -4.984396E-08 -6.716611E-08 0.0000000 5.10777E+06 2.926152E-06 -1.638725E-06 3.392632E-07 -7.852223E-08 -1.519192E-07 -2.354898E-07 -2.846693E-07 -3.657711E-07 0.0000000 1.36528E+06 1.342415E-05 -7.518519E-06 1.557075E-06 -3.604305E-07 -6.920024E-07 -1.066503E-06 -1.330646E-06 -1.808765E-06 0.0000000 422228.0000000 5.213143E-05 -2.919695E-05 6.044595E-06 -1.398979E-06 -2.711224E-06 -4.207968E-06 -5.051098E-06 -6.406617E-06 0.0000000 146685.0000000 0.0001771205 -9.922464E-05 2.055506E-05 -4.758252E-06 -9.115965E-06 -1.402663E-05 -1.765499E-05 -2.43535E-05 0.0000000 55872.3000000 0.0005432404 -0.0003044176 6.304706E-05 -1.459127E-05 -2.835051E-05 -4.408568E-05 -5.23595E-05 -6.507095E-05 0.0000000 22881.3000000 0.001537734 -0.0008626493 0.0001789327 -4.142355E-05 -7.912836E-05 -0.0001214852 -0.0001547542 -0.0002176891 0.0000000 9920.4500000 0.004081932 -0.002294364 0.0004763534 -0.0001102431 -0.0002148784 -0.0003349349 -0.0003926928 -0.0004756448 0.0000000 4499.9200000 0.01024296 -0.005784361 0.001206681 -0.0002793901 -0.000531965 -0.0008147638 -0.001052087 -0.001511976 0.0000000 2116.7500000 0.02429719 -0.01384521 0.00290738 -0.0006729388 -0.001316357 -0.002057575 -0.002379149 -0.002801195 0.0000000 1026.0600000 0.05382741 -0.03125257 0.006671537 -0.001545358 -0.002931813 -0.004479489 -0.005879989 -0.008666197 0.0000000 510.2570000 0.1083046 -0.06517593 0.01429445 -0.003310669 -0.006511894 -0.0102264 -0.01160458 -0.01312669 0.0000000 259.5320000 0.1877510 -0.1212452 0.02805248 -0.006508065 -0.01226756 -0.01867514 -0.02534133 -0.03917805 0.0000000 134.7090000 0.2548794 -0.1887922 0.04764851 -0.01106511 -0.02210677 -0.03518784 -0.03801562 -0.03801547 0.0000000 71.2104000 0.2275392 -0.2160891 0.0623929 -0.01456548 -0.02664568 -0.03981114 -0.06218123 -0.1132696 0.0000000 38.2496000 0.1075294 -0.1207730 0.0381530 -0.008920511 -0.02085328 -0.03673509 -0.01933881 0.03595954 0.0000000 20.8102000 0.05099967 0.1189207 -0.05632949 0.01323718 0.03285405 0.05969102 0.01617214 -0.09739948 0.0000000 11.4158000 0.09479662 0.4145044 -0.2394515 0.05853341 0.1037039 0.1588361 0.3477025 0.7821952 0.0000000 6.2730200 0.09804244 0.4365960 -0.3730611 0.09535172 0.2240209 0.4222280 0.4361287 0.3538718 0.0000000 3.4217700 0.03562689 0.1587686 -0.1378359 0.03433249 0.02243918 -0.03835624 0.003649234 -0.1355217 0.0000000 1.8304400 0.003443702 0.01503861 0.3654197 -0.1099505 -0.2269588 -0.6567155 -2.0758320 -5.1073220 0.0000000 0.9452350 0.0002031152 -0.000313797 0.6074602 -0.2173991 -0.7256302 -1.4574620 0.2889184 8.6829500 0.0000000 0.4759280 -4.464829E-05 -0.0007231998 0.3015966 -0.2237757 -0.02136386 2.0698680 3.5216890 -5.2129400 0.0000000 0.1863810 6.908941E-06 -5.19245E-05 0.02613175 -0.01020157 1.2267190 1.6542810 -4.7346100 -2.3726520 0.0000000 0.1067680 7.077376E-06 6.46642E-05 -0.004555459 0.4012464 0.5355637 -2.8048020 1.2067910 7.1624990 0.0000000 0.0499790 1.99325E-05 7.544843E-05 0.003357216 0.5727820 -0.6820891 -0.1989010 2.9598040 -6.2293730 0.0000000 0.0235010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 67602.1000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 -0.0000010 -0.0000010 0.0000000 16330.1000000 0.0000220 -0.0000080 0.0000020 0.0000020 0.0000040 -0.0000070 -0.0000070 0.0000000 5149.5900000 0.0001380 -0.0000470 0.0000110 0.0000140 0.0000300 -0.0000320 -0.0000540 0.0000000 1950.0300000 0.0006370 -0.0002170 0.0000520 0.0000650 0.0001270 -0.0001930 -0.0002100 0.0000000 834.4630000 0.0024300 -0.0008310 0.0002010 0.0002490 0.0005290 -0.0005690 -0.0009630 0.0000000 386.9900000 0.0080290 -0.0027580 0.0006630 0.0008230 0.0016100 -0.0024460 -0.0026780 0.0000000 189.3720000 0.0234220 -0.0081310 0.0019730 0.0024380 0.0051810 -0.0055640 -0.0094690 0.0000000 96.2845000 0.0600350 -0.0212250 0.0051160 0.0063420 0.0123810 -0.0188860 -0.0207670 0.0000000 50.4640000 0.1300820 -0.0473580 0.0115520 0.0142490 0.0304960 -0.0315930 -0.0568020 0.0000000 27.1483000 0.2246520 -0.0845440 0.0204550 0.0253700 0.0485520 -0.0799160 -0.0799800 0.0000000 14.9256000 0.2994840 -0.1184370 0.0293490 0.0361120 0.0824320 -0.0708350 -0.1601810 0.0000000 8.3161700 0.2766330 -0.1107500 0.0266940 0.0334620 0.0603700 -0.1822610 -0.1677710 0.0000000 4.6208600 0.1402270 0.0159240 -0.0060590 -0.0068260 0.0101220 0.1077550 0.0980800 0.0000000 2.5113800 0.0278520 0.2455750 -0.0735450 -0.0874620 -0.2605390 0.3921670 1.5568150 0.0000000 1.3309100 -0.0001740 0.4018980 -0.1194360 -0.1451170 -0.3924090 1.0894750 -0.8027370 0.0000000 0.6904150 -0.0014710 0.3419350 -0.1247830 -0.1669600 -0.2954210 -1.8328780 -2.6228150 0.0000000 0.3432070 -0.0006800 0.1291400 0.0366050 0.0161970 1.2391450 -0.2943300 4.0233660 0.0000000 0.1458960 -0.0000420 0.0117690 0.3728900 0.5946810 0.2525760 1.9029040 -2.7546210 0.0000000 0.0629710 -0.0000080 0.0003810 0.5246490 0.4728630 -0.8792700 -1.1520610 0.8325630 0.0000000 0.0269220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 298.4240000 0.0002180 -0.0002300 -0.0003590 -0.0004750 -0.0005620 0.0000000 88.3665000 0.0020340 -0.0021540 -0.0033510 -0.0042910 -0.0062300 0.0000000 34.0559000 0.0105740 -0.0112340 -0.0177090 -0.0235210 -0.0293400 0.0000000 14.7799000 0.0359550 -0.0385420 -0.0614840 -0.0810930 -0.1257620 0.0000000 6.8290500 0.0935000 -0.1027740 -0.1696420 -0.2481480 -0.3358610 0.0000000 3.3110900 0.1840370 -0.1981620 -0.3066070 -0.3730460 -0.4112650 0.0000000 1.6286100 0.2662670 -0.2518290 -0.2499830 0.0738110 1.1230240 0.0000000 0.7933930 0.2995840 -0.1612270 0.2824440 1.0214190 0.0942510 0.0000000 0.3788260 0.2628030 0.1595380 0.6731490 -0.4108180 -1.6935340 0.0000000 0.1758620 0.1654210 0.4593380 -0.0785380 -0.9139110 1.6913710 0.0000000 0.0788580 0.0580390 0.3583680 -0.5838200 0.7099380 -0.3887260 0.0000000 0.0333820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 4.6916000 1.0000000 0.0000000 0.0000000 0.0000000 1.5791000 0.0000000 1.0000000 0.0000000 0.0000000 0.5315000 0.0000000 0.0000000 1.0000000 0.0000000 0.1789000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 3.4195000 1.0000000 0.0000000 0.0000000 1.1033000 0.0000000 1.0000000 0.0000000 0.3560000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.4609000 1.0000000 0.0000000 0.7002000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 1.5757000 1.0000000 $ CHROMIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ CHROMIUM (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 24 $ S-TYPE FUNCTIONS 28 9 0 1.35540E+08 7.860909E-08 -4.393198E-08 9.262175E-09 -2.100265E-09 -4.146642E-09 -6.488897E-09 -8.057731E-09 -1.001431E-08 0.0000000 2.42404E+07 5.230504E-07 -2.923256E-07 6.164427E-08 -1.397942E-08 -2.744623E-08 -4.279886E-08 -5.449074E-08 -6.926624E-08 0.0000000 5.41227E+06 3.030869E-06 -1.693847E-06 3.570946E-07 -8.097196E-08 -1.601135E-07 -2.507932E-07 -3.092592E-07 -3.815845E-07 0.0000000 1.44792E+06 1.3889E-05 -7.762636E-06 1.637074E-06 -3.712563E-07 -7.278668E-07 -1.134012E-06 -1.452906E-06 -1.858014E-06 0.0000000 448199.0000000 5.386079E-05 -3.010309E-05 6.346275E-06 -1.438993E-06 -2.850853E-06 -4.470662E-06 -5.46589E-06 -6.687E-06 0.0000000 155899.0000000 0.0001826227 -0.0001020941 2.153698E-05 -4.884352E-06 -9.552888E-06 -1.486072E-05 -1.924479E-05 -2.484929E-05 0.0000000 59479.6000000 0.0005586325 -0.0003124026 6.58856E-05 -1.493879E-05 -2.968205E-05 -4.663092E-05 -5.626566E-05 -6.793021E-05 0.0000000 24408.1000000 0.001576299 -0.0008824782 0.0001864046 -4.227739E-05 -8.241072E-05 -0.0001279315 -0.0001681395 -0.000219938 0.0000000 10607.0000000 0.004169939 -0.002339258 0.0004945862 -0.0001121405 -0.0002236203 -0.0003521084 -0.0004180269 -0.0004963362 0.0000000 4823.0800000 0.01042776 -0.005877709 0.001248762 -0.0002832662 -0.0005501076 -0.0008520213 -0.001138751 -0.001510983 0.0000000 2274.0800000 0.02465857 -0.01402849 0.003000302 -0.0006803672 -0.001362231 -0.002150678 -0.002509533 -0.002926739 0.0000000 1104.5400000 0.0544866 -0.03159558 0.006870641 -0.001559223 -0.003015736 -0.004660657 -0.006353116 -0.008574245 0.0000000 550.0990000 0.1094152 -0.06581587 0.0147068 -0.003337304 -0.006722274 -0.0106598 -0.0121576 -0.01384885 0.0000000 280.0100000 0.1893356 -0.1223894 0.02886345 -0.006561113 -0.01259995 -0.01941515 -0.0275123 -0.03834684 0.0000000 145.3300000 0.2561724 -0.1904926 0.04902786 -0.01115752 -0.02285648 -0.0367085 -0.03944079 -0.04190377 0.0000000 76.7551000 0.2268474 -0.2170072 0.06391156 -0.01462359 -0.02715659 -0.04117897 -0.06872967 -0.1070907 0.0000000 41.1594000 0.1055708 -0.1173808 0.03765591 -0.008633298 -0.02113804 -0.03736427 -0.01402938 0.02132387 0.0000000 22.3445000 0.05199165 0.1320872 -0.06346137 0.01464739 0.03721168 0.06683735 0.01289964 -0.05710773 0.0000000 12.2293000 0.09691052 0.4300999 -0.2572992 0.06184511 0.1114359 0.1763321 0.4202805 0.7753646 0.0000000 6.7077700 0.09468708 0.4273569 -0.3772640 0.09478115 0.2314628 0.4399191 0.4154218 0.4421097 0.0000000 3.6569400 0.03194821 0.1441234 -0.1060193 0.02513425 -0.004161973 -0.09880462 -0.0960278 -0.6606407 0.0000000 1.9597800 0.002931469 0.01289772 0.3929518 -0.1164814 -0.2449631 -0.7255668 -2.3056310 -4.4525940 0.0000000 1.0175800 0.0002111193 -0.0002726576 0.5959745 -0.2139959 -0.7360778 -1.3708500 1.0185750 8.6920940 0.0000000 0.5129130 -1.653905E-05 -0.0005554224 0.2812188 -0.2099994 0.07004895 2.2233550 2.8776730 -5.9392790 0.0000000 0.1947980 4.265747E-06 -5.978166E-05 0.02272335 0.01313418 1.2774030 1.3085500 -4.9333520 -0.8400572 0.0000000 0.1109690 1.479579E-05 0.0001017909 -0.004227356 0.4029770 0.3956614 -2.7149080 2.0626700 5.7181160 0.0000000 0.0521230 2.379865E-05 9.249085E-05 0.003488431 0.5574989 -0.6769812 0.01730143 2.3161840 -5.7941660 0.0000000 0.0244890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 72029.6000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010 0.0000000 17890.9000000 0.0000220 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000070 -0.0000070 0.0000000 5678.2800000 0.0001370 -0.0000470 -0.0000110 0.0000140 0.0000310 0.0000350 -0.0000590 0.0000000 2138.7500000 0.0006440 -0.0002230 -0.0000520 0.0000670 0.0001350 0.0002020 -0.0002150 0.0000000 905.8550000 0.0025110 -0.0008720 -0.0002070 0.0002620 0.0005720 0.0006460 -0.0010750 0.0000000 415.6450000 0.0084470 -0.0029470 -0.0006930 0.0008810 0.0017920 0.0026650 -0.0028710 0.0000000 201.6950000 0.0248620 -0.0087710 -0.0020820 0.0026350 0.0057550 0.0064930 -0.0108850 0.0000000 102.0400000 0.0637050 -0.0229140 -0.0054050 0.0068590 0.0139210 0.0208730 -0.0224070 0.0000000 53.3955000 0.1366080 -0.0506670 -0.0120940 0.0152810 0.0336600 0.0366920 -0.0655250 0.0000000 28.7570000 0.2321020 -0.0891160 -0.0210980 0.0268000 0.0533400 0.0863130 -0.0817190 0.0000000 15.8536000 0.3023570 -0.1223120 -0.0296980 0.0374690 0.0883240 0.0825040 -0.1939850 0.0000000 8.8638500 0.2683220 -0.1067880 -0.0250470 0.0322580 0.0606720 0.1830400 -0.1416950 0.0000000 4.9433400 0.1288470 0.0326180 0.0102820 -0.0124160 -0.0055130 -0.1524300 0.2081580 0.0000000 2.6973200 0.0240140 0.2616090 0.0768880 -0.0943420 -0.2993800 -0.4989330 1.6488430 0.0000000 1.4364300 -0.0002360 0.4013360 0.1173220 -0.1479450 -0.4021920 -0.9010930 -1.4462180 0.0000000 0.7485180 -0.0012910 0.3272510 0.1163280 -0.1595740 -0.1927060 1.9311390 -1.8462910 0.0000000 0.3733100 -0.0005730 0.1195440 -0.0450520 0.0422640 1.2394070 -0.0082870 3.6358120 0.0000000 0.1577120 -0.0000330 0.0105100 -0.3724610 0.6008800 0.1442260 -1.7252310 -2.7449690 0.0000000 0.0674840 -0.0000070 0.0002930 -0.5207620 0.4537120 -0.8307840 1.1431100 0.9609530 0.0000000 0.0285950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 384.3240000 0.0001660 -0.0001870 -0.0002700 -0.0003980 0.0004530 0.0000000 115.6210000 0.0015330 -0.0017360 -0.0024910 -0.0034880 0.0048530 0.0000000 44.8478000 0.0082730 -0.0094250 -0.0136900 -0.0202480 0.0241550 0.0000000 19.6129000 0.0296280 -0.0339690 -0.0497520 -0.0719540 0.1054670 0.0000000 9.1008300 0.0804320 -0.0949620 -0.1445960 -0.2362580 0.3238140 0.0000000 4.4183200 0.1682550 -0.1972130 -0.2922080 -0.4094040 0.4542210 0.0000000 2.1828700 0.2573470 -0.2639680 -0.2774690 0.0167400 -1.0093700 0.0000000 1.0684000 0.3013010 -0.1771220 0.2057700 1.0070320 -0.3428410 0.0000000 0.5106240 0.2754300 0.1388050 0.6868800 -0.2422900 1.8302970 0.0000000 0.2351410 0.1820770 0.4526330 0.0068000 -1.0046230 -1.6316990 0.0000000 0.1028360 0.0675340 0.3742040 -0.6314930 0.6909580 0.3024500 0.0000000 0.0414250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 5.6236000 1.0000000 0.0000000 0.0000000 0.0000000 1.9039000 0.0000000 1.0000000 0.0000000 0.0000000 0.6445000 0.0000000 0.0000000 1.0000000 0.0000000 0.2182000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 4.1121000 1.0000000 0.0000000 0.0000000 1.3325000 0.0000000 1.0000000 0.0000000 0.4318000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 3.0067000 1.0000000 0.0000000 0.8770000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 2.1131000 1.0000000 $ MANGANESE (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ MANGANESE (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 25 $ S-TYPE FUNCTIONS 28 9 0 1.37766E+08 8.842975E-08 -4.218706E-08 1.015457E-08 -2.246625E-09 -4.534252E-09 -7.148E-09 8.949441E-09 -1.066381E-08 0.0000000 2.45640E+07 5.905615E-07 -2.817388E-07 6.782945E-08 -1.500767E-08 -3.003406E-08 -4.720068E-08 6.11075E-08 -7.316027E-08 0.0000000 5.47999E+06 3.42133E-06 -1.632223E-06 3.928614E-07 -8.691633E-08 -1.758309E-07 -2.774238E-07 3.441033E-07 -4.095669E-07 0.0000000 1.46664E+06 1.566036E-05 -7.471311E-06 1.798871E-06 -3.980171E-07 -7.947986E-07 -1.248083E-06 1.62958E-06 -1.952973E-06 0.0000000 454421.0000000 6.063846E-05 -2.893181E-05 6.963577E-06 -1.540586E-06 -3.125609E-06 -4.936711E-06 6.052563E-06 -7.192587E-06 0.0000000 158216.0000000 0.0002053663 -9.800407E-05 2.360275E-05 -5.222482E-06 -1.039025E-05 -1.629371E-05 2.158213E-05 -2.591346E-05 0.0000000 60404.3000000 0.000627818 -0.0002997548 7.217248E-05 -1.596671E-05 -3.253639E-05 -5.147115E-05 6.199578E-05 -7.34907E-05 0.0000000 24793.6000000 0.001771534 -0.0008468121 0.0002041835 -4.518135E-05 -8.943434E-05 -0.0001399872 0.0001890931 -0.0002276235 0.0000000 10772.3000000 0.004687682 -0.002246523 0.0005421183 -0.0001199336 -0.0002457164 -0.0003894882 0.0004590406 -0.0005425268 0.0000000 4895.5400000 0.01172341 -0.005649008 0.001369241 -0.0003030247 -0.0005964197 -0.0009316701 0.001286601 -0.001553473 0.0000000 2306.5600000 0.02769121 -0.01349329 0.003290005 -0.0007279695 -0.001500461 -0.002384126 0.002744429 -0.003235321 0.0000000 1119.5600000 0.06096465 -0.03037651 0.007518812 -0.001664739 -0.003255209 -0.005075251 0.007197225 -0.008728688 0.0000000 557.3810000 0.1213985 -0.06317168 0.01602116 -0.003547631 -0.007379623 -0.01177533 0.01311149 -0.01543349 0.0000000 283.7780000 0.2067236 -0.1169586 0.03113189 -0.00690479 -0.01333239 -0.02073168 0.03103962 -0.03803991 0.0000000 147.4360000 0.2716552 -0.1804917 0.05187931 -0.01152342 -0.02461735 -0.03978041 0.04028608 -0.04719394 0.0000000 78.0227000 0.2296262 -0.1999569 0.0645544 -0.01441381 -0.02607861 -0.0398361 0.07611996 -0.09654593 0.0000000 41.9679000 0.09993531 -0.09135649 0.03109453 -0.006961783 -0.02088826 -0.03723219 -0.003929039 0.01102053 0.0000000 22.8778000 0.04335678 0.1705224 -0.08134397 0.01838929 0.05123107 0.09006454 -0.008212308 0.002268643 0.0000000 12.5845000 0.07097637 0.4562984 -0.2830847 0.0665831 0.1130295 0.1833979 -0.5082019 0.7235714 0.0000000 6.9417000 0.06195771 0.4058134 -0.3683282 0.09026754 0.2466771 0.4676477 -0.3343452 0.6284262 0.0000000 3.8062900 0.01878693 0.1228205 -0.05599023 0.01114062 -0.06508546 -0.2128283 0.08969441 -1.3868730 0.0000000 2.0503100 0.001455711 0.009020458 0.4285509 -0.1232779 -0.2324403 -0.7680324 2.7884720 -3.6182300 0.0000000 1.0683800 -5.045613E-05 -0.001825436 0.5819623 -0.2094592 -0.7884686 -1.2496170 -2.2387070 8.7472240 0.0000000 0.5366060 -8.380837E-05 -0.001093262 0.2496080 -0.1925129 0.2571250 2.4127970 -1.6215140 -6.9446930 0.0000000 0.1832600 -9.776338E-07 -8.298619E-05 0.01728022 0.0752431 1.4735000 0.7227795 5.0502260 1.9204040 0.0000000 0.1052970 9.779516E-06 0.0001053172 -0.004795031 0.4096457 -0.01641997 -2.5218430 -3.4580400 2.7673240 0.0000000 0.0514640 1.146026E-05 5.625668E-05 0.003440433 0.5138881 -0.6176794 0.3302503 -1.2850680 -4.8034180 0.0000000 0.0246780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 79296.8000000 0.0000030 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 -0.0000010 0.0000000 19317.1000000 0.0000230 -0.0000080 -0.0000020 0.0000020 0.0000050 0.0000080 -0.0000090 0.0000000 6114.1000000 0.0001400 -0.0000490 -0.0000110 0.0000150 0.0000340 0.0000380 -0.0000610 0.0000000 2316.2600000 0.0006490 -0.0002260 -0.0000520 0.0000690 0.0001430 0.0002180 -0.0002580 0.0000000 989.6900000 0.0024900 -0.0008670 -0.0002010 0.0002680 0.0005980 0.0006870 -0.0010900 0.0000000 457.9420000 0.0082780 -0.0028990 -0.0006640 0.0008870 0.0018360 0.0028050 -0.0033360 0.0000000 223.6420000 0.0242560 -0.0085880 -0.0019890 0.0026510 0.0059260 0.0068190 -0.0108790 0.0000000 113.5940000 0.0622630 -0.0224810 -0.0051630 0.0068870 0.0142470 0.0219170 -0.0262170 0.0000000 59.5621000 0.1344250 -0.0500630 -0.0116530 0.0155180 0.0349660 0.0391730 -0.0651420 0.0000000 32.1072000 0.2305460 -0.0890050 -0.0204990 0.0273590 0.0555390 0.0916730 -0.1036590 0.0000000 17.7103000 0.3028020 -0.1231560 -0.0291510 0.0388620 0.0932280 0.0889890 -0.1798150 0.0000000 9.9062100 0.2709290 -0.1081330 -0.0246150 0.0331240 0.0637480 0.1938430 -0.2372120 0.0000000 5.5224300 0.1311240 0.0330910 0.0097150 -0.0123220 -0.0048200 -0.1670910 0.4289330 0.0000000 3.0083200 0.0238760 0.2649160 0.0754410 -0.0993820 -0.3313960 -0.6030080 1.7159450 0.0000000 1.5987300 -0.0013330 0.4034830 0.1132040 -0.1521070 -0.4086080 -0.7469800 -2.1889430 0.0000000 0.8308680 -0.0022010 0.3248540 0.1117760 -0.1564310 -0.1206320 1.9864650 -0.7886070 0.0000000 0.4135380 -0.0008920 0.1174300 -0.0440690 0.0650050 1.2130530 -0.2640370 2.9045500 0.0000000 0.1711080 -0.0000580 0.0101160 -0.3663240 0.6060200 0.0834220 -1.5278200 -2.4975380 0.0000000 0.0721660 -0.0000060 0.0001390 -0.5217500 0.4366030 -0.7984570 1.1102770 0.9969160 0.0000000 0.0301650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 435.1000000 0.0001640 -0.0001670 -0.0002640 -0.0003350 0.0004280 0.0000000 130.9820000 0.0015220 -0.0015520 -0.0024650 -0.0031170 0.0040650 0.0000000 50.8816000 0.0082730 -0.0084650 -0.0135790 -0.0173510 0.0224800 0.0000000 22.3008000 0.0300090 -0.0308790 -0.0501340 -0.0644280 0.0881960 0.0000000 10.3552000 0.0825800 -0.0869740 -0.1470570 -0.2031970 0.3015230 0.0000000 5.0152100 0.1735770 -0.1838990 -0.3005680 -0.4122630 0.4548760 0.0000000 2.4679300 0.2626510 -0.2523340 -0.2747340 -0.0104480 -0.8562740 0.0000000 1.2036900 0.2984790 -0.1705240 0.1995370 0.9383060 -0.4854470 0.0000000 0.5741520 0.2656810 0.1226330 0.6304240 -0.1067180 1.6097040 0.0000000 0.2641140 0.1802830 0.4216570 0.0936480 -0.9815340 -1.0002050 0.0000000 0.1151280 0.0766130 0.4069480 -0.5780320 0.4637150 -0.3451560 0.0000000 0.0460820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 6.5601000 1.0000000 0.0000000 0.0000000 0.0000000 2.2490000 0.0000000 1.0000000 0.0000000 0.0000000 0.7710000 0.0000000 0.0000000 1.0000000 0.0000000 0.2643000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 4.9372000 1.0000000 0.0000000 0.0000000 1.6330000 0.0000000 1.0000000 0.0000000 0.5401000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 3.5889000 1.0000000 0.0000000 1.0793000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 2.6052000 1.0000000 $ IRON (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ IRON (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 26 $ S-TYPE FUNCTIONS 28 9 0 1.49769E+08 8.65756E-08 -4.466833E-08 1.025471E-08 -2.217427E-09 -4.424824E-09 -7.310611E-09 9.015017E-09 -1.054576E-08 0.0000000 2.67225E+07 5.77912E-07 -2.981708E-07 6.846679E-08 -1.480595E-08 -2.930792E-08 -4.824191E-08 6.106675E-08 -7.056298E-08 0.0000000 5.95900E+06 3.351645E-06 -1.729284E-06 3.96979E-07 -8.583901E-08 -1.71671E-07 -2.839212E-07 3.475829E-07 -4.07978E-07 0.0000000 1.59361E+06 1.535765E-05 -7.923933E-06 1.819651E-06 -3.93507E-07 -7.77332E-07 -1.27829E-06 1.628897E-06 -1.876538E-06 0.0000000 493464.0000000 5.94969E-05 -3.070041E-05 7.047651E-06 -1.523883E-06 -3.05604E-06 -5.060659E-06 6.139742E-06 -7.237094E-06 0.0000000 171790.0000000 0.0002014152 -0.0001039495 2.387774E-05 -5.163835E-06 -1.016453E-05 -1.66875E-05 2.150851E-05 -2.464974E-05 0.0000000 65620.9000000 0.0006149037 -0.0003175045 7.291472E-05 -1.576558E-05 -3.175112E-05 -5.268054E-05 6.302967E-05 -7.478965E-05 0.0000000 26965.6000000 0.001731321 -0.0008949487 0.0002058392 -4.451792E-05 -8.719808E-05 -0.0001428269 0.0001870318 -0.0002128281 0.0000000 11735.3000000 0.004569368 -0.002367812 0.0005451035 -0.000117862 -0.0002386228 -0.0003968842 0.0004667623 -0.0005585257 0.0000000 5343.4300000 0.01139791 -0.005936926 0.001373278 -0.0002970506 -0.0005786208 -0.0009453497 0.001260398 -0.00142342 0.0000000 2522.5000000 0.02686784 -0.01414486 0.003293117 -0.00071215 -0.001450243 -0.002419017 0.002793658 -0.003375476 0.0000000 1226.4300000 0.05910762 -0.03178413 0.007520746 -0.001627578 -0.003150862 -0.005134981 0.00699293 -0.007838124 0.0000000 611.2690000 0.1178426 -0.0660463 0.01604652 -0.003472813 -0.007132634 -0.01195244 0.01347323 -0.01654157 0.0000000 311.3080000 0.2013762 -0.1222703 0.03130265 -0.006786387 -0.01299059 -0.02109359 0.02996288 -0.03319364 0.0000000 161.6240000 0.2660774 -0.1886920 0.05252865 -0.01140447 -0.02399757 -0.04075824 0.04304064 -0.0553315 0.0000000 85.3767000 0.2259862 -0.2090970 0.06605295 -0.0144202 -0.02606463 -0.04137104 0.07114008 -0.07431718 0.0000000 45.7911000 0.0989389 -0.09698896 0.03249377 -0.007112199 -0.02037216 -0.0387337 0.00991124 -0.03576261 0.0000000 24.8677000 0.04932559 0.1731916 -0.08476809 0.01875196 0.05015681 0.09345579 -0.03635768 0.09555264 0.0000000 13.6202000 0.08604376 0.4624772 -0.2950180 0.06800067 0.1171966 0.1922005 -0.4435727 0.4920463 0.0000000 7.4810600 0.07322462 0.3998340 -0.3709547 0.08897549 0.2376384 0.4898034 -0.5159647 1.2092390 0.0000000 4.0881700 0.0211745 0.1152408 -0.03464813 0.005375665 -0.07287353 -0.2420892 0.3276521 -2.5331060 0.0000000 2.1990500 0.001623143 0.008408747 0.4462486 -0.1262455 -0.2495889 -0.8764617 2.9003630 -2.3277190 0.0000000 1.1481500 1.197242E-06 -0.00129691 0.5717586 -0.2047776 -0.7317222 -1.0744520 -2.8382230 8.1954170 0.0000000 0.5772650 -5.963673E-05 -0.0007550238 0.2348678 -0.1813373 0.2562426 2.3517730 -1.0430590 -7.2448810 0.0000000 0.1976350 -7.981802E-07 -6.907416E-05 0.01506233 0.08926755 1.3560610 0.5240434 4.5316650 3.1292460 0.0000000 0.1089860 9.664711E-06 8.777604E-05 -0.003437339 0.4152351 0.05874061 -2.2517260 -3.2699620 1.1613620 0.0000000 0.0532160 9.1322E-06 3.250702E-05 0.003254188 0.4980481 -0.5623917 0.2695895 -1.0260610 -3.8758240 0.0000000 0.0255710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 86947.3000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 21254.0000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000100 0.0000000 6741.1400000 0.0001370 -0.0000480 0.0000110 0.0000160 0.0000350 0.0000390 0.0000570 0.0000000 2557.1600000 0.0006330 -0.0002230 0.0000490 0.0000720 0.0001480 0.0002240 0.0002980 0.0000000 1093.5100000 0.0024280 -0.0008580 0.0001900 0.0002850 0.0006300 0.0006930 0.0010240 0.0000000 506.1610000 0.0080880 -0.0028740 0.0006290 0.0009310 0.0019130 0.0028800 0.0038480 0.0000000 247.1390000 0.0238010 -0.0085490 0.0018960 0.0028370 0.0062820 0.0069440 0.0103190 0.0000000 125.4150000 0.0614900 -0.0225280 0.0049400 0.0073090 0.0150250 0.0227470 0.0307110 0.0000000 65.6512000 0.1338960 -0.0506120 0.0112840 0.0168900 0.0376700 0.0406250 0.0617990 0.0000000 35.3079000 0.2315900 -0.0908530 0.0199750 0.0294880 0.0595210 0.0966580 0.1300020 0.0000000 19.4260000 0.3051640 -0.1261670 0.0286520 0.0433150 0.1023020 0.0922040 0.1521010 0.0000000 10.8438000 0.2709610 -0.1087830 0.0234470 0.0342620 0.0667160 0.2132970 0.3802740 0.0000000 6.0435900 0.1290850 0.0380140 -0.0101570 -0.0126420 -0.0046980 -0.2060540 -0.8124970 0.0000000 3.3024500 0.0234320 0.2686010 -0.0737810 -0.1153800 -0.3942540 -0.6970400 -1.5336760 0.0000000 1.7638900 -0.0009120 0.4011180 -0.1060330 -0.1597990 -0.4102480 -0.5861790 2.7453080 0.0000000 0.9213860 -0.0018800 0.3201590 -0.1072140 -0.1624660 -0.0101410 2.0953970 -0.1935220 0.0000000 0.4603730 -0.0007740 0.1178280 0.0388870 0.1157490 1.1891730 -0.6206040 -2.1517710 0.0000000 0.1836130 -0.0000500 0.0103210 0.3560020 0.6334080 -0.0476880 -1.2761030 2.2005390 0.0000000 0.0758570 -0.0000020 -0.0002070 0.5256190 0.3848220 -0.7406230 1.0949440 -1.0191770 0.0000000 0.0311470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 489.1150000 0.0001610 -0.0001770 0.0002550 -0.0003430 -0.0004800 0.0000000 147.2080000 0.0015040 -0.0016620 0.0024170 -0.0033700 -0.0041140 0.0000000 57.1278000 0.0082640 -0.0091670 0.0133600 -0.0182450 -0.0251280 0.0000000 25.0429000 0.0303080 -0.0338130 0.0501130 -0.0707720 -0.0908760 0.0000000 11.6672000 0.0833100 -0.0952530 0.1462150 -0.2178620 -0.3569300 0.0000000 5.6825000 0.1734770 -0.2009730 0.3074050 -0.4774330 -0.4983040 0.0000000 2.8132500 0.2614830 -0.2716650 0.2670510 0.1101250 1.2870220 0.0000000 1.3773300 0.2996800 -0.1618990 -0.2621310 1.0166160 -0.1020050 0.0000000 0.6565340 0.2695640 0.1633340 -0.6319990 -0.3807830 -1.4530250 0.0000000 0.3007000 0.1786260 0.4360160 -0.0025160 -0.8475000 1.4203760 0.0000000 0.1301870 0.0691950 0.3688740 0.6017010 0.5934410 -0.2129640 0.0000000 0.0515820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 7.5384000 1.0000000 0.0000000 0.0000000 0.0000000 2.6229000 0.0000000 1.0000000 0.0000000 0.0000000 0.9126000 0.0000000 0.0000000 1.0000000 0.0000000 0.3175000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 5.8324000 1.0000000 0.0000000 0.0000000 1.9704000 0.0000000 1.0000000 0.0000000 0.6657000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 4.2600000 1.0000000 0.0000000 1.3156000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 3.1502000 1.0000000 $ COBALT (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ COBALT (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 27 $ S-TYPE FUNCTIONS 28 9 0 1.61030E+08 8.662183E-08 -4.556183E-08 1.041562E-08 -2.200797E-09 -4.305752E-09 -7.60024E-09 9.197016E-09 -1.070534E-08 0.0000000 2.87558E+07 5.771763E-07 -3.035847E-07 6.941461E-08 -1.46685E-08 -2.848385E-08 -5.006064E-08 6.187033E-08 -7.038714E-08 0.0000000 6.42324E+06 3.338777E-06 -1.756166E-06 4.01447E-07 -8.482259E-08 -1.662977E-07 -2.938904E-07 3.535327E-07 -4.141923E-07 0.0000000 1.72120E+06 1.525639E-05 -8.024821E-06 1.835009E-06 -3.877784E-07 -7.515459E-07 -1.319357E-06 1.639554E-06 -1.854049E-06 0.0000000 533994.0000000 5.896429E-05 -3.101768E-05 7.090429E-06 -1.498105E-06 -2.944684E-06 -5.21171E-06 6.223594E-06 -7.350041E-06 0.0000000 186194.0000000 0.0001992702 -0.0001048428 2.398084E-05 -5.067913E-06 -9.789564E-06 -1.715261E-05 2.151491E-05 -2.408411E-05 0.0000000 71201.7000000 0.0006077789 -0.0003199314 7.316286E-05 -1.545763E-05 -3.050378E-05 -5.410968E-05 6.389719E-05 -7.638731E-05 0.0000000 29276.2000000 0.001710961 -0.0009016105 0.0002064944 -4.36422E-05 -8.391909E-05 -0.0001466455 0.000186321 -0.0002056945 0.0000000 12742.3000000 0.004517474 -0.00238639 0.000547093 -0.0001155867 -0.0002292077 -0.000407724 0.0004749694 -0.0005763721 0.0000000 5800.5100000 0.01127782 -0.0059881 0.001379359 -0.0002915733 -0.0005578224 -0.0009719138 0.001252974 -0.001362515 0.0000000 2736.9600000 0.02661227 -0.01428063 0.003311503 -0.0006997388 -0.001395052 -0.002489639 0.002859209 -0.003527424 0.0000000 1329.9900000 0.05860637 -0.03211732 0.007570774 -0.001601143 -0.003045922 -0.005291021 0.006940624 -0.007424293 0.0000000 662.6110000 0.1169482 -0.06678496 0.01617381 -0.003420234 -0.006873444 -0.01233031 0.01389573 -0.01758255 0.0000000 337.4150000 0.1999746 -0.1236623 0.03158299 -0.006691847 -0.0125977 -0.02177919 0.02959972 -0.03075095 0.0000000 175.2340000 0.2643784 -0.1908018 0.05307111 -0.01125825 -0.02314866 -0.04215306 0.04516314 -0.06133217 0.0000000 92.6434000 0.2249341 -0.2115468 0.06689319 -0.01427562 -0.02548397 -0.04281763 0.06841808 -0.06129559 0.0000000 49.7576000 0.0990624 -0.09922228 0.03338852 -0.007134768 -0.01958046 -0.04064818 0.01839713 -0.06543693 0.0000000 27.0728000 0.05071482 0.1722946 -0.08553213 0.01848341 0.04772897 0.09666274 -0.05186229 0.1523938 0.0000000 14.8610000 0.08902685 0.4619215 -0.2983211 0.06724484 0.1149297 0.1952451 -0.3974522 0.3484988 0.0000000 8.1812100 0.07586152 0.3996247 -0.3720681 0.08704356 0.2257042 0.5139452 -0.6606775 1.6044000 0.0000000 4.4794100 0.02214222 0.1162798 -0.03313281 0.004998014 -0.06554148 -0.2545005 0.5215581 -3.2744650 0.0000000 2.4119100 0.001717531 0.008604498 0.4476713 -0.1238556 -0.2493425 -0.9219539 2.8381460 -1.4492520 0.0000000 1.2584400 -5.409407E-06 -0.001265293 0.5711223 -0.1989520 -0.6686389 -1.0086430 -2.9706580 7.5471700 0.0000000 0.6312340 -6.718433E-05 -0.0007648586 0.2346370 -0.1759940 0.2041108 2.2646620 -0.8507557 -6.9914700 0.0000000 0.2152970 -7.1786E-07 -6.404352E-05 0.01505834 0.0794452 1.2279070 0.5803464 4.2455590 3.1552020 0.0000000 0.1185100 6.03256E-06 6.372632E-05 -0.003444353 0.4024933 0.1857518 -2.1053590 -2.9372930 0.9784141 0.0000000 0.0572090 6.126313E-06 1.662965E-05 0.003212369 0.5034063 -0.4763281 0.08909444 -1.1409540 -3.6433640 0.0000000 0.0271660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 97512.6000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 23815.1000000 0.0000210 -0.0000070 0.0000020 0.0000030 0.0000050 0.0000080 0.0000110 0.0000000 7540.4300000 0.0001300 -0.0000460 0.0000100 0.0000160 0.0000350 0.0000380 0.0000540 0.0000000 2854.0800000 0.0006050 -0.0002150 0.0000470 0.0000730 0.0001480 0.0002170 0.0003070 0.0000000 1217.6900000 0.0023310 -0.0008320 0.0001850 0.0002900 0.0006340 0.0006900 0.0009720 0.0000000 562.5150000 0.0078070 -0.0028010 0.0006130 0.0009510 0.0019350 0.0028260 0.0040050 0.0000000 274.2740000 0.0230890 -0.0083730 0.0018600 0.0029220 0.0063830 0.0069830 0.0099110 0.0000000 139.1140000 0.0599080 -0.0221600 0.0048640 0.0075360 0.0153400 0.0225410 0.0323030 0.0000000 72.8598000 0.1311200 -0.0500430 0.0111750 0.0175660 0.0386540 0.0413350 0.0594730 0.0000000 39.2448000 0.2283230 -0.0905020 0.0199110 0.0307700 0.0615060 0.0964860 0.1408890 0.0000000 21.6430000 0.3033890 -0.1266680 0.0288090 0.0458540 0.1063540 0.0963110 0.1393220 0.0000000 12.1149000 0.2735320 -0.1113190 0.0240900 0.0367890 0.0726590 0.2187580 0.4563840 0.0000000 6.7691200 0.1339910 0.0327050 -0.0086610 -0.0107860 0.0002670 -0.1991620 -0.9863130 0.0000000 3.7052800 0.0255160 0.2641890 -0.0729530 -0.1231490 -0.4227860 -0.7578960 -1.4009310 0.0000000 1.9790100 -0.0006900 0.4016030 -0.1066760 -0.1705170 -0.4236170 -0.4881940 2.8281690 0.0000000 1.0312700 -0.0018610 0.3244220 -0.1079120 -0.1595630 0.0611960 2.0656540 -0.4544190 0.0000000 0.5136090 -0.0007880 0.1213180 0.0396150 0.1356510 1.1410350 -0.6901820 -1.9262680 0.0000000 0.2042640 -0.0000480 0.0108150 0.3560400 0.6254930 -0.0707680 -1.2064820 2.0851170 0.0000000 0.0838780 -0.0000020 -0.0002510 0.5249090 0.3770670 -0.7197110 1.0635780 -0.9653770 0.0000000 0.0341420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 495.2480000 0.0001950 -0.0002260 0.0002980 -0.0004190 -0.0006500 0.0000000 149.0380000 0.0018200 -0.0021170 0.0028410 -0.0040790 -0.0046330 0.0000000 57.8728000 0.0098600 -0.0115060 0.0153800 -0.0218950 -0.0325190 0.0000000 25.3796000 0.0354170 -0.0416730 0.0569320 -0.0830310 -0.1010780 0.0000000 11.8594000 0.0948820 -0.1148500 0.1620180 -0.2568910 -0.4650190 0.0000000 5.7963000 0.1886510 -0.2300360 0.3251240 -0.5037510 -0.3186010 0.0000000 2.8727500 0.2703950 -0.2787220 0.2071440 0.3497610 1.5149910 0.0000000 1.4078360 0.2963470 -0.1090440 -0.3687400 0.9348700 -0.7612670 0.0000000 0.6724070 0.2565590 0.2309180 -0.5808490 -0.6383940 -0.9671680 0.0000000 0.3088350 0.1640550 0.4341780 0.1267060 -0.6372560 1.4433300 0.0000000 0.1342970 0.0605670 0.3146810 0.5876060 0.6254560 -0.4742000 0.0000000 0.0536190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 8.5920000 1.0000000 0.0000000 0.0000000 0.0000000 3.0187000 0.0000000 1.0000000 0.0000000 0.0000000 1.0606000 0.0000000 0.0000000 1.0000000 0.0000000 0.3726000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 6.7723000 1.0000000 0.0000000 0.0000000 2.3190000 0.0000000 1.0000000 0.0000000 0.7941000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 4.9511000 1.0000000 0.0000000 1.5513000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 3.6950000 1.0000000 $ NICKEL (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ NICKEL (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 28 $ S-TYPE FUNCTIONS 28 9 0 1.68793E+08 9.544814E-08 -3.340483E-08 1.123242E-08 -2.340836E-09 -4.519782E-09 -7.967881E-09 9.963678E-09 1.108501E-08 0.0000000 3.01369E+07 6.361561E-07 -2.226369E-07 7.487631E-08 -1.560568E-08 -2.990036E-08 -5.251486E-08 6.665402E-08 7.142717E-08 0.0000000 6.73075E+06 3.680573E-06 -1.288145E-06 4.331184E-07 -9.025955E-08 -1.74651E-07 -3.082074E-07 3.837692E-07 4.312448E-07 0.0000000 1.80337E+06 1.682095E-05 -5.887072E-06 1.980033E-06 -4.126875E-07 -7.891321E-07 -1.384629E-06 1.764347E-06 1.872599E-06 0.0000000 559438.0000000 6.501477E-05 -2.275726E-05 7.651521E-06 -1.594488E-06 -3.093527E-06 -5.466127E-06 6.771079E-06 7.704611E-06 0.0000000 195064.0000000 0.0002197031 -7.691942E-05 2.587536E-05 -5.393313E-06 -1.027782E-05 -1.800365E-05 2.309426E-05 2.410281E-05 0.0000000 74600.7000000 0.0006699143 -0.000234707 7.89247E-05 -1.644642E-05 -3.203877E-05 -5.672168E-05 6.971023E-05 8.084296E-05 0.0000000 30681.7000000 0.001884806 -0.0006612896 0.0002226061 -4.640303E-05 -8.801093E-05 -0.0001538124 0.0001991457 0.0002030273 0.0000000 13360.3000000 0.004971862 -0.001750303 0.0005892384 -0.0001227884 -0.0002404162 -0.0004266789 0.0005193445 0.0006163052 0.0000000 6086.1600000 0.01239603 -0.004393952 0.001483283 -0.0003092679 -0.0005834537 -0.001017047 0.001331023 0.00132153 0.0000000 2874.6200000 0.02919925 -0.01049957 0.003553731 -0.0007407537 -0.00145867 -0.002596287 0.003128397 0.003807283 0.0000000 1398.7200000 0.06417304 -0.02373066 0.00810015 -0.00169022 -0.003169439 -0.005509995 0.007307415 0.007035083 0.0000000 697.9810000 0.1278067 -0.04989615 0.01724042 -0.003598265 -0.007146736 -0.01278063 0.01519845 0.01919484 0.0000000 356.1100000 0.2183849 -0.09438365 0.03348912 -0.007007654 -0.01299317 -0.02249312 0.03067699 0.02784042 0.0000000 185.3460000 0.2897629 -0.1511186 0.05585983 -0.01171488 -0.02384859 -0.04323339 0.04966778 0.06926812 0.0000000 98.2221000 0.2502011 -0.1753137 0.06942521 -0.01467085 -0.02566345 -0.04327035 0.06716041 0.04334989 0.0000000 52.8834000 0.1091251 -0.07893694 0.03279768 -0.006949957 -0.01953197 -0.04001807 0.02675145 0.1003238 0.0000000 28.8424000 0.02418062 0.1862733 -0.09364737 0.02016183 0.05137546 0.1014123 -0.07690265 -0.2282821 0.0000000 15.8664000 0.02017083 0.4711517 -0.3127333 0.07054184 0.1179712 0.1995643 -0.3660499 -0.1788302 0.0000000 8.7493300 0.0158454 0.3940073 -0.3726099 0.08743265 0.2305182 0.5337974 -0.8930662 -2.1632840 0.0000000 4.7948200 0.004573713 0.1124290 -0.01765121 0.0008925969 -0.07602184 -0.2848026 0.9868359 4.6768300 0.0000000 2.5812400 0.000536685 0.01373033 0.4580760 -0.1284879 -0.2736418 -1.0086260 2.7140040 -0.5082154 0.0000000 1.3445000 0.0003285652 0.005757963 0.5616617 -0.1992698 -0.6668219 -0.8589707 -3.5491840 -6.1630500 0.0000000 0.6723740 0.0001056374 0.002067697 0.2239313 -0.1687038 0.2779595 2.2571350 -0.1082087 6.7552350 0.0000000 0.2246400 1.152728E-05 0.0001166264 0.01414205 0.09663179 1.1848110 0.3158366 3.7403580 -4.1776870 0.0000000 0.1201920 -4.982873E-06 -2.380527E-05 -0.0004402952 0.4091717 0.1453091 -1.8931340 -2.9469910 0.6315692 0.0000000 0.0581540 2.888491E-06 6.345831E-06 0.007001775 0.4865605 -0.4475209 0.1382195 -0.7564774 2.6580060 0.0000000 0.0277230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 104158.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 25289.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000050 0.0000080 0.0000120 0.0000000 7974.0600000 0.0001360 -0.0000490 0.0000100 0.0000200 0.0000380 0.0000420 0.0000570 0.0000000 3013.0100000 0.0006310 -0.0002270 0.0000450 0.0000900 0.0001590 0.0002340 0.0003470 0.0000000 1286.4100000 0.0024210 -0.0008730 0.0001770 0.0003670 0.0006800 0.0007520 0.0010250 0.0000000 595.8550000 0.0080490 -0.0029190 0.0005840 0.0011620 0.0020540 0.0030100 0.0044820 0.0000000 291.6560000 0.0236160 -0.0086590 0.0017620 0.0036420 0.0067570 0.0074940 0.0102930 0.0000000 148.5440000 0.0608610 -0.0227740 0.0045630 0.0090810 0.0160650 0.0237130 0.0357430 0.0000000 78.0737000 0.1326030 -0.0512130 0.0104840 0.0217340 0.0405400 0.0440050 0.0609110 0.0000000 42.1478000 0.2304730 -0.0925330 0.0185790 0.0366690 0.0640660 0.1004120 0.1565060 0.0000000 23.2599000 0.3051620 -0.1290760 0.0269710 0.0574590 0.1113860 0.1054620 0.1436090 0.0000000 13.0121000 0.2713690 -0.1101780 0.0214740 0.0404440 0.0739190 0.2291670 0.5343820 0.0000000 7.2639900 0.1296230 0.0409760 -0.0095980 -0.0122870 -0.0105620 -0.2527370 -1.4083180 0.0000000 3.9735700 0.0240140 0.2728100 -0.0691480 -0.1720000 -0.4813110 -0.8566420 -0.9573860 0.0000000 2.1215600 -0.0003590 0.4016420 -0.0955710 -0.1964310 -0.3964750 -0.2477960 3.1038920 0.0000000 1.1051500 -0.0014620 0.3161390 -0.0989250 -0.1609770 0.2149210 2.1207050 -1.3693890 0.0000000 0.5499500 -0.0006140 0.1168000 0.0364500 0.2715720 1.0646580 -1.0861120 -1.1437640 0.0000000 0.2107400 -0.0000300 0.0100110 0.3447120 0.6358310 -0.2559500 -0.8818430 1.7910530 0.0000000 0.0847310 -0.0000010 -0.0004900 0.5277500 0.2721880 -0.6598570 1.0128000 -1.0027610 0.0000000 0.0339020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 568.8665000 0.0001770 -0.0001870 -0.0002700 -0.0003750 -0.0005660 0.0000000 171.2501000 0.0016650 -0.0017630 -0.0025840 -0.0038030 -0.0042150 0.0000000 66.4919500 0.0091530 -0.0097180 -0.0142000 -0.0201480 -0.0290040 0.0000000 29.2054100 0.0334810 -0.0357770 -0.0531960 -0.0793150 -0.0931450 0.0000000 13.6784800 0.0909020 -0.0994580 -0.1524600 -0.2408380 -0.4227470 0.0000000 6.6978800 0.1833980 -0.2028120 -0.3182580 -0.5200670 -0.4171620 0.0000000 3.3258500 0.2663610 -0.2604240 -0.2569500 0.2694850 1.4691090 0.0000000 1.6314800 0.2945410 -0.1462650 0.2828580 0.9484220 -0.5187500 0.0000000 0.7790140 0.2588860 0.1412140 0.6045360 -0.4613840 -1.1373440 0.0000000 0.3575460 0.1730030 0.4004590 0.0384770 -0.7282930 1.3353250 0.0000000 0.1551630 0.0702410 0.4007580 -0.5667860 0.4956350 -0.2368740 0.0000000 0.0614020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 9.8029000 1.0000000 0.0000000 0.0000000 0.0000000 3.4936000 0.0000000 1.0000000 0.0000000 0.0000000 1.2451000 0.0000000 0.0000000 1.0000000 0.0000000 0.4437000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 7.9356000 1.0000000 0.0000000 0.0000000 2.7648000 0.0000000 1.0000000 0.0000000 0.9633000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 5.8076000 1.0000000 0.0000000 1.8526000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 4.3549000 1.0000000 $ COPPER (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ COPPER (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 29 $ S-TYPE FUNCTIONS 28 9 0 1.93188E+08 8.189248E-08 -4.611013E-08 1.01842E-08 -2.054681E-09 3.816605E-09 -7.75724E-09 9.028583E-09 1.07597E-08 0.0000000 3.39452E+07 5.579701E-07 -3.141616E-07 6.939965E-08 -1.400309E-08 2.582606E-08 -5.227556E-08 6.205817E-08 7.162208E-08 0.0000000 7.51046E+06 3.254124E-06 -1.832284E-06 4.046744E-07 -8.164118E-08 1.519524E-07 -3.091952E-07 3.578757E-07 4.30389E-07 0.0000000 2.00199E+06 1.494164E-05 -8.412987E-06 1.858592E-06 -3.75028E-07 6.903629E-07 -1.39586E-06 1.665776E-06 1.905813E-06 0.0000000 619378.0000000 5.78762E-05 -3.259135E-05 7.198169E-06 -1.452141E-06 2.709545E-06 -5.521331E-06 6.346135E-06 7.718964E-06 0.0000000 215606.0000000 0.0001959305 -0.0001103469 2.43847E-05 -4.920629E-06 9.02917E-06 -1.822235E-05 2.1939E-05 2.473676E-05 0.0000000 82327.1000000 0.0005988528 -0.000337451 7.456294E-05 -1.504137E-05 2.817161E-05 -5.752983E-05 6.543424E-05 8.09436E-05 0.0000000 33788.4000000 0.0016910 -0.0009538171 0.0002110638 -4.259474E-05 7.782505E-05 -0.0001566716 0.0001908891 0.0002110522 0.0000000 14670.0000000 0.004482558 -0.002534704 0.0005615915 -0.0001132857 0.0002131374 -0.0004363848 0.0004902082 0.0006186246 0.0000000 6657.4400000 0.01124215 -0.006388537 0.001422427 -0.0002871116 0.0005221431 -0.001048344 0.001294337 0.00140125 0.0000000 3130.2600000 0.02664563 -0.01530315 0.003432886 -0.0006925917 0.001309502 -0.002689174 0.002982099 0.003844742 0.0000000 1515.6100000 0.05887107 -0.03452258 0.007881403 -0.001591691 0.002879448 -0.005765512 0.007234214 0.00764981 0.0000000 752.5880000 0.1175196 -0.07182859 0.01689595 -0.003411485 0.006499505 -0.01341487 0.01461464 0.01947297 0.0000000 382.2490000 0.1999504 -0.1324045 0.03299686 -0.006677064 0.01195541 -0.02383053 0.03095278 0.03126618 0.0000000 198.2370000 0.2605024 -0.2017660 0.0552177 -0.01118545 0.0218018 -0.04568414 0.04734078 0.06932423 0.0000000 104.8100000 0.2154194 -0.2178903 0.06840131 -0.01394792 0.02363852 -0.04575431 0.07000877 0.05504615 0.0000000 56.3885000 0.09248247 -0.09441542 0.03122147 -0.006364561 0.01706798 -0.04125506 0.01629399 0.08460341 0.0000000 30.7830000 0.05710446 0.1874571 -0.09635215 0.01991809 -0.04783859 0.1103493 -0.0583935 -0.1993583 0.0000000 16.9770000 0.1024003 0.4663918 -0.3138457 0.06774441 -0.1097524 0.2148842 -0.4104935 -0.3185230 0.0000000 9.3972500 0.08323474 0.3836915 -0.3649343 0.08134341 -0.2027580 0.5522145 -0.7896262 -2.0181030 0.0000000 5.1723800 0.02348642 0.1079329 -0.008879992 -0.0008995035 0.07260363 -0.3395265 0.9308371 4.6893680 0.0000000 2.7953500 0.001775061 0.007742901 0.4608336 -0.1219713 0.2307255 -0.9771007 2.5330430 -0.5933257 0.0000000 1.4589000 -4.661882E-05 -0.001244704 0.5618870 -0.1883443 0.5765951 -0.8808593 -3.1586610 -5.9757640 0.0000000 0.7287110 -8.666474E-05 -0.0007418943 0.2229206 -0.1623329 -0.1570176 2.1966870 -0.4007620 6.3988290 0.0000000 0.2376420 -1.068949E-06 -4.73181E-05 0.01340137 0.09426046 -1.0919780 0.4386372 3.8540990 -3.6822160 0.0000000 0.1278210 1.298399E-07 2.312508E-05 -0.003370102 0.3962220 -0.2691323 -1.8178740 -2.8874570 0.2025323 0.0000000 0.0618150 -5.102737E-07 -1.379905E-05 0.00306508 0.4850819 0.3516467 0.003019659 -0.9069599 2.7822760 0.0000000 0.0293030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 110294.0000000 0.0000020 -0.0000010 0.0000000 0.0000000 0.0000010 0.0000010 0.0000010 0.0000000 26939.1000000 0.0000220 -0.0000080 0.0000020 0.0000030 0.0000060 0.0000080 0.0000110 0.0000000 8550.7100000 0.0001360 -0.0000490 0.0000100 0.0000190 0.0000390 0.0000410 0.0000600 0.0000000 3246.1900000 0.0006300 -0.0002280 0.0000440 0.0000840 0.0001650 0.0002330 0.0003200 0.0000000 1388.4600000 0.0024180 -0.0008780 0.0001720 0.0003430 0.0007040 0.0007420 0.0010770 0.0000000 642.4740000 0.0080870 -0.0029530 0.0005700 0.0010900 0.0021380 0.0030220 0.0041610 0.0000000 313.5700000 0.0239050 -0.0088260 0.0017360 0.0034460 0.0070800 0.0075130 0.0109750 0.0000000 159.1610000 0.0619710 -0.0233640 0.0045200 0.0086380 0.0169610 0.0241350 0.0335730 0.0000000 83.4414000 0.1350660 -0.0525890 0.0104050 0.0207180 0.0427860 0.0443790 0.0662350 0.0000000 45.0196000 0.2334730 -0.0946250 0.0183320 0.0347140 0.0672780 0.1022350 0.1425030 0.0000000 24.8894000 0.3054990 -0.1304500 0.0263810 0.0541220 0.1165020 0.1040660 0.1738220 0.0000000 13.9731000 0.2676760 -0.1081600 0.0201860 0.0363680 0.0755100 0.2338940 0.4655980 0.0000000 7.8257100 0.1264990 0.0466870 -0.0102500 -0.0125560 -0.0166890 -0.2861980 -1.3584250 0.0000000 4.2863200 0.0230210 0.2780770 -0.0680540 -0.1622150 -0.5141990 -0.8434390 -0.8867940 0.0000000 2.2903400 -0.0006410 0.4021830 -0.0914970 -0.1771880 -0.3794090 -0.1843620 2.9226280 0.0000000 1.1934200 -0.0016270 0.3112960 -0.0949500 -0.1563550 0.2313430 2.0703390 -1.1758410 0.0000000 0.5937650 -0.0006570 0.1125510 0.0364060 0.2360190 1.0614750 -1.1076600 -1.2549040 0.0000000 0.2239870 -0.0000330 0.0093970 0.3398340 0.6412110 -0.2667340 -0.8528460 1.8420450 0.0000000 0.0890260 -0.0000010 -0.0005000 0.5281230 0.2955020 -0.6195930 1.0166690 -1.0455610 0.0000000 0.0352130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 732.8930000 0.0001250 -0.0001550 0.0001840 -0.0002570 -0.0003830 0.0000000 220.7530000 0.0011980 -0.0014880 0.0018070 -0.0027730 -0.0032850 0.0000000 85.6268000 0.0068360 -0.0085270 0.0102770 -0.0147450 -0.0211250 0.0000000 37.7178000 0.0262600 -0.0329550 0.0404270 -0.0622900 -0.0767360 0.0000000 17.7647000 0.0742730 -0.0955650 0.1197510 -0.1862120 -0.3193880 0.0000000 8.7641500 0.1588570 -0.2099910 0.2799060 -0.4970340 -0.6162490 0.0000000 4.4178660 0.2458580 -0.2920560 0.2845770 0.0051970 1.2229320 0.0000000 2.2180390 0.2865090 -0.1738440 -0.2072750 0.9952550 0.2286340 0.0000000 1.0935310 0.2665050 0.1426460 -0.5788020 -0.0964500 -1.6101430 0.0000000 0.5230910 0.1965650 0.3835540 -0.1622250 -0.9197540 1.0269660 0.0000000 0.2384750 0.1005970 0.3616940 0.5200430 0.2428820 0.3819150 0.0000000 0.1000260 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 10.9131000 1.0000000 0.0000000 0.0000000 0.0000000 3.9063000 0.0000000 1.0000000 0.0000000 0.0000000 1.3982000 0.0000000 0.0000000 1.0000000 0.0000000 0.5005000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 8.8476000 1.0000000 0.0000000 0.0000000 3.1256000 0.0000000 1.0000000 0.0000000 1.1042000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 6.5490000 1.0000000 0.0000000 2.1024000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 4.9428000 1.0000000 $ ZINC (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] $ ZINC (28s,20p,12d,4f,3g,2h,1i) -> [9s,8p,6d,4f,3g,2h,1i] a 30 $ S-TYPE FUNCTIONS 28 9 0 1.87413E+08 1.009014E-07 -3.115741E-08 1.176468E-08 -2.356493E-09 6.708866E-09 -9.317884E-09 1.206066E-08 1.288013E-08 0.0000000 3.35127E+07 6.704747E-07 -2.070312E-07 7.81863E-08 -1.565939E-08 4.41662E-08 -6.155607E-08 8.110169E-08 7.963494E-08 0.0000000 7.50475E+06 3.863166E-06 -1.192935E-06 4.504171E-07 -9.022205E-08 2.575365E-07 -3.573416E-07 4.60205E-07 5.028311E-07 0.0000000 2.01787E+06 1.756108E-05 -5.422776E-06 2.048043E-06 -4.101783E-07 1.154012E-06 -1.609881E-06 2.130959E-06 2.04487E-06 0.0000000 628578.0000000 6.747146E-05 -2.083826E-05 7.867565E-06 -1.575992E-06 4.513571E-06 -6.255093E-06 8.004527E-06 8.997462E-06 0.0000000 220163.0000000 0.0002265652 -6.998988E-05 2.643679E-05 -5.294514E-06 1.483194E-05 -2.072444E-05 2.765382E-05 2.548089E-05 0.0000000 84595.2000000 0.0006864596 -0.0002122319 8.013127E-05 -1.605261E-05 4.621034E-05 -6.392044E-05 8.09931E-05 9.502563E-05 0.0000000 34955.5000000 0.001919556 -0.0005944122 0.0002246143 -4.498259E-05 0.0001252604 -0.0001754269 0.000236727 0.000205759 0.0000000 15290.3000000 0.005035036 -0.001565121 0.0005912514 -0.0001184624 0.0003431994 -0.0004736661 0.0005928609 0.000732222 0.0000000 6994.9300000 0.01249183 -0.003912825 0.00148082 -0.0002965895 0.000820361 -0.001152085 0.001574959 0.001279062 0.0000000 3316.5900000 0.02931174 -0.009329174 0.003533956 -0.0007083659 0.002066898 -0.002846504 0.003517111 0.004583798 0.0000000 1619.2400000 0.06427367 -0.02109918 0.00803224 -0.001609791 0.004419789 -0.006230027 0.008651605 0.006488435 0.0000000 810.3430000 0.1280292 -0.04460857 0.01708455 -0.003429679 0.01011367 -0.01389848 0.01689628 0.02369604 0.0000000 414.3930000 0.2196143 -0.08543854 0.03323558 -0.00667783 0.01809426 -0.02572496 0.03686833 0.02360841 0.0000000 216.0580000 0.2943285 -0.1398518 0.05573178 -0.01124816 0.03416662 -0.04674972 0.05445003 0.09186954 0.0000000 114.6350000 0.2592639 -0.1674907 0.07004526 -0.01419067 0.03593265 -0.05304136 0.08690671 0.01584593 0.0000000 61.7623000 0.1154133 -0.07864897 0.03460894 -0.007119783 0.03074112 -0.03846676 0.01740443 0.1832209 0.0000000 33.6924000 0.01748179 0.1871467 -0.09417457 0.01964233 -0.07752629 0.09700309 -0.05212573 -0.3620858 0.0000000 18.5315000 0.00123447 0.4773740 -0.3185785 0.06866033 -0.1679194 0.2750132 -0.5511726 -0.2562035 0.0000000 10.2144000 1.030887E-05 0.3974608 -0.3740136 0.08451691 -0.3562499 0.6149135 -1.1543500 -2.6784160 0.0000000 5.5942800 5.407386E-05 0.1119124 -0.007223424 -0.002558593 0.1776982 -0.4648242 2.1468370 8.3186980 0.0000000 3.0096800 -9.020925E-05 0.01021018 0.4699051 -0.1246873 0.4749129 -1.4688170 2.4632420 -7.7549970 0.0000000 1.5668400 1.229205E-05 0.001535466 0.5650018 -0.1981732 0.8521909 -0.06123386 -6.0927930 0.5798922 0.0000000 0.7814370 -1.291299E-05 0.0003513273 0.2128446 -0.1626983 -0.7724873 2.5333260 3.2604830 4.4806790 0.0000000 0.2581180 5.053007E-06 8.700326E-06 0.01020773 0.1212677 -1.4319140 -1.4838310 2.0784120 -7.9856680 0.0000000 0.1385560 -4.083295E-06 8.085928E-06 -0.003216647 0.4147624 0.4991946 -0.9440243 -4.0424470 7.9331330 0.0000000 0.0661710 1.77407E-06 -4.465779E-06 0.0009813901 0.4840872 0.5499585 0.9934343 1.7426680 -2.6833390 0.0000000 0.0309860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 20 8 0 110349.0000000 0.0000030 -0.0000010 0.0000000 0.0000000 -0.0000010 0.0000010 0.0000010 0.0000000 26971.3000000 0.0000250 -0.0000090 0.0000020 0.0000030 -0.0000070 0.0000090 0.0000110 0.0000000 8560.0700000 0.0001540 -0.0000570 0.0000110 0.0000190 -0.0000440 0.0000470 0.0000750 0.0000000 3248.8000000 0.0007110 -0.0002660 0.0000490 0.0000840 -0.0001870 0.0002580 0.0003070 0.0000000 1389.4100000 0.0027260 -0.0010230 0.0001900 0.0003350 -0.0007860 0.0008400 0.0013430 0.0000000 643.0430000 0.0090780 -0.0034260 0.0006280 0.0010780 -0.0024190 0.0033290 0.0039790 0.0000000 314.0050000 0.0266470 -0.0101780 0.0018980 0.0033420 -0.0078320 0.0084050 0.0135080 0.0000000 159.4890000 0.0683490 -0.0266840 0.0049050 0.0084110 -0.0188920 0.0262100 0.0315180 0.0000000 83.6662000 0.1462290 -0.0590440 0.0110910 0.0195690 -0.0460950 0.0483260 0.0812240 0.0000000 45.1574000 0.2463660 -0.1036450 0.0191100 0.0325670 -0.0721870 0.1064260 0.1177440 0.0000000 24.9630000 0.3093570 -0.1371860 0.0264040 0.0477820 -0.1187060 0.1112430 0.2545370 0.0000000 14.0043000 0.2518340 -0.0980300 0.0170480 0.0279570 -0.0688450 0.2196340 0.2804660 0.0000000 7.8326700 0.1075770 0.0782840 -0.0167770 -0.0245300 0.0612550 -0.3785060 -1.3817560 0.0000000 4.2841000 0.0186230 0.3068960 -0.0722810 -0.1464900 0.5482940 -0.8342830 -0.5845020 0.0000000 2.2890100 0.0018400 0.4020910 -0.0888340 -0.1492570 0.2972820 0.0346510 2.8319550 0.0000000 1.1943600 0.0005260 0.2839960 -0.0855010 -0.1363180 -0.2716010 1.9667590 -1.4030820 0.0000000 0.5942580 0.0001340 0.0869280 0.0514770 0.1989520 -1.0379400 -1.2248450 -1.0866400 0.0000000 0.2269140 0.0000180 0.0058540 0.3482630 0.6520570 0.2883290 -0.7377320 1.8537790 0.0000000 0.0901790 -0.0000030 -0.0000370 0.5207130 0.3101190 0.5829240 0.9916440 -1.1119850 0.0000000 0.0357180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 854.1223000 0.0001100 0.0001540 0.0001680 0.0002020 -0.0003210 0.0000000 257.9496000 0.0010600 0.0014840 0.0016860 0.0022920 -0.0028130 0.0000000 100.2319000 0.0061270 0.0086150 0.0095520 0.0119480 -0.0180280 0.0000000 44.1762100 0.0242270 0.0343280 0.0391690 0.0534890 -0.0679850 0.0000000 20.7847600 0.0705680 0.1026560 0.1185400 0.1599570 -0.2814680 0.0000000 10.2275600 0.1554220 0.2346230 0.3060170 0.4633290 -0.6396470 0.0000000 5.1512410 0.2464650 0.3308580 0.2800330 0.0018920 1.0829690 0.0000000 2.5908470 0.2908540 0.1664140 -0.3570440 -0.9592480 0.4414690 0.0000000 1.2858010 0.2696230 -0.2191500 -0.5566930 0.1085530 -1.6892300 0.0000000 0.6253440 0.1932020 -0.4171790 -0.0034070 0.9818850 0.9011120 0.0000000 0.2939430 0.0928240 -0.2879880 0.5550480 -0.3019870 0.6121440 0.0000000 0.1289970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 12.1669000 1.0000000 0.0000000 0.0000000 0.0000000 4.3915000 0.0000000 1.0000000 0.0000000 0.0000000 1.5850000 0.0000000 0.0000000 1.0000000 0.0000000 0.5721000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 9.6299000 1.0000000 0.0000000 0.0000000 3.3924000 0.0000000 1.0000000 0.0000000 1.1951000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 7.4738000 1.0000000 0.0000000 2.4250000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 5.5487000 1.0000000 $ GALLIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ GALLIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 31 $ S-TYPE FUNCTIONS 26 8 0 108615220.0000000 0.00000024 -0.00000007 0.00000003 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 16264540.0000000 0.00000186 -0.00000058 0.00000022 -0.000000051 0.0000000 0.0000000 0.0000000 0.0000000 3700111.6000000 0.00000980 -0.00000303 0.00000116 -0.000000270 0.0000000 0.0000000 0.0000000 0.0000000 1047169.1000000 0.00004152 -0.00001287 0.00000491 -0.000001142 0.0000000 0.0000000 0.0000000 0.0000000 341067.5700000 0.00015205 -0.00004714 0.00001798 -0.000004183 0.0000000 0.0000000 0.0000000 0.0000000 122771.5400000 0.00050077 -0.0001553 0.0000592 -0.000013781 0.0000000 0.0000000 0.0000000 0.0000000 47659.5780000 0.0015187 -0.0004718 0.0001801 -0.000041882 0.0000000 0.0000000 0.0000000 0.0000000 19633.3540000 0.0043025 -0.0013405 0.0005114 -0.000119023 0.0000000 0.0000000 0.0000000 0.0000000 8488.7347000 0.0114523 -0.0035955 0.0013740 -0.0003196 0.0000000 0.0000000 0.0000000 0.0000000 3823.1381000 0.0285640 -0.0091016 0.0034818 -0.0008107 0.0000000 0.0000000 0.0000000 0.0000000 1784.4755000 0.0657485 -0.0216360 0.0083169 -0.0019360 0.0000000 0.0000000 0.0000000 0.0000000 860.0530500 0.1352895 -0.0473365 0.0183180 -0.0042722 0.0000000 0.0000000 0.0000000 0.0000000 426.6986700 0.2345514 -0.0924997 0.0363903 -0.0084945 0.0000000 0.0000000 0.0000000 0.0000000 217.2616100 0.3078351 -0.1504351 0.0608083 -0.0142709 0.0000000 0.0000000 0.0000000 0.0000000 112.9698700 0.2529947 -0.1721227 0.0732939 -0.0172681 0.0000000 0.0000000 0.0000000 0.0000000 59.4494410 0.0960104 -0.0440179 0.0197416 -0.0047782 0.0000000 0.0000000 0.0000000 0.0000000 30.7822560 0.0097885 0.2973828 -0.1612970 0.0394927 0.0000000 0.0000000 0.0000000 0.0000000 16.4232120 0.0005912 0.5279748 -0.4021948 0.1027200 0.0000000 0.0000000 0.0000000 0.0000000 8.7578890 -0.0000554 0.3008905 -0.2927248 0.0773529 0.0000000 0.0000000 0.0000000 0.0000000 4.4096290 0.0000138 0.0458819 0.2706942 -0.0849565 0.0000000 0.0000000 0.0000000 0.0000000 2.2494490 -0.0000642 0.0012828 0.6359759 -0.2219834 0.0000000 0.0000000 0.0000000 0.0000000 1.1261150 0.0000169 0.0012588 0.3702489 -0.2532089 0.0000000 0.0000000 0.0000000 0.0000000 0.5154860 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2425780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1070860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0469880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 32152.1900000 0.0000283 -0.0000107 0.0000017 0.0000000 0.0000000 0.0000000 0.0000000 7609.3842000 0.0002529 -0.0000958 0.0000158 0.0000000 0.0000000 0.0000000 0.0000000 2471.4744000 0.0014686 -0.0005582 0.0000908 0.0000000 0.0000000 0.0000000 0.0000000 946.0636300 0.0065627 -0.0025040 0.0004120 0.0000000 0.0000000 0.0000000 0.0000000 401.9471100 0.0238023 -0.0091996 0.0014984 0.0000000 0.0000000 0.0000000 0.0000000 183.6468800 0.0708945 -0.0279973 0.0046252 0.0000000 0.0000000 0.0000000 0.0000000 88.5332640 0.1676384 -0.0688746 0.0112713 0.0000000 0.0000000 0.0000000 0.0000000 44.2703550 0.2959754 -0.1273843 0.0213212 0.0000000 0.0000000 0.0000000 0.0000000 22.7230830 0.3488610 -0.1585889 0.0259523 0.0000000 0.0000000 0.0000000 0.0000000 11.8231410 0.2175496 -0.0424968 0.0066320 0.0000000 0.0000000 0.0000000 0.0000000 6.0421350 0.0520511 0.2441440 -0.0501704 0.0000000 0.0000000 0.0000000 0.0000000 3.0317540 0.0034378 0.4459111 -0.0842977 0.0000000 0.0000000 0.0000000 0.0000000 1.4933660 0.0009833 0.3529522 -0.0903023 0.0000000 0.0000000 0.0000000 0.0000000 0.7097270 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2485930 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0943950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0358870 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1040.5046000 0.0000892 0.0000000 0.0000000 0.0000000 0.0000000 314.5971400 0.0008625 0.0000000 0.0000000 0.0000000 0.0000000 122.7876000 0.0050094 0.0000000 0.0000000 0.0000000 0.0000000 54.7603690 0.0199649 0.0000000 0.0000000 0.0000000 0.0000000 26.2989440 0.0583214 0.0000000 0.0000000 0.0000000 0.0000000 13.2634450 0.1316868 0.0000000 0.0000000 0.0000000 0.0000000 6.8850650 0.2218676 0.0000000 0.0000000 0.0000000 0.0000000 3.5795250 0.2825059 0.0000000 0.0000000 0.0000000 0.0000000 1.8315640 0.2831989 0.0000000 0.0000000 0.0000000 0.0000000 0.9129090 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4353400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1885180 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0758000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1340000 1.0000000 0.0000000 0.0000000 0.2826000 0.0000000 1.0000000 0.0000000 0.5960000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.2750000 1.0000000 0.0000000 0.6146000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.4986000 1.0000000 $ GERMANIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ GERMANIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 32 $ S-TYPE FUNCTIONS 26 8 0 122001190.0000000 0.00000022 -0.00000007 0.00000003 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 18257470.0000000 0.00000175 -0.00000054 0.00000021 -0.000000054 0.0000000 0.0000000 0.0000000 0.0000000 4150821.5000000 0.00000920 -0.00000286 0.00000110 -0.000000283 0.0000000 0.0000000 0.0000000 0.0000000 1174101.8000000 0.00003899 -0.00001213 0.00000467 -0.000001120 0.0000000 0.0000000 0.0000000 0.0000000 382309.1500000 0.0001428 -0.00004443 0.00001713 -0.000004391 0.0000000 0.0000000 0.0000000 0.0000000 137607.9600000 0.0004703 -0.0001464 0.0000564 -0.000014461 0.0000000 0.0000000 0.0000000 0.0000000 53419.2420000 0.0014267 -0.0004447 0.0001715 -0.000043965 0.0000000 0.0000000 0.0000000 0.0000000 22005.7560000 0.0040434 -0.0012637 0.0004872 -0.0001249 0.0000000 0.0000000 0.0000000 0.0000000 9513.8479000 0.0107732 -0.0033920 0.0013097 -0.0003358 0.0000000 0.0000000 0.0000000 0.0000000 4284.1756000 0.0269273 -0.0085979 0.0033232 -0.0008525 0.0000000 0.0000000 0.0000000 0.0000000 1999.1664000 0.0622374 -0.0204964 0.0079591 -0.0020424 0.0000000 0.0000000 0.0000000 0.0000000 963.2471600 0.1290382 -0.0450571 0.0176097 -0.0045245 0.0000000 0.0000000 0.0000000 0.0000000 477.8050000 0.2267312 -0.0887922 0.0352576 -0.0090744 0.0000000 0.0000000 0.0000000 0.0000000 243.3158900 0.3048903 -0.1466299 0.0597687 -0.0154483 0.0000000 0.0000000 0.0000000 0.0000000 126.6399900 0.2617662 -0.1743140 0.0747406 -0.0194338 0.0000000 0.0000000 0.0000000 0.0000000 66.7835790 0.1076348 -0.0611656 0.0277863 -0.0073289 0.0000000 0.0000000 0.0000000 0.0000000 34.4160840 0.0126234 0.2716690 -0.1472878 0.0396485 0.0000000 0.0000000 0.0000000 0.0000000 18.3728140 0.0003918 0.5280226 -0.3974202 0.1121796 0.0000000 0.0000000 0.0000000 0.0000000 9.8054610 0.0000812 0.3240138 -0.3205666 0.0935686 0.0000000 0.0000000 0.0000000 0.0000000 4.9694030 -0.0000489 0.0544177 0.2331968 -0.0806459 0.0000000 0.0000000 0.0000000 0.0000000 2.5486230 -0.00003170 0.0014463 0.6424890 -0.2501109 0.0000000 0.0000000 0.0000000 0.0000000 1.2845940 -0.00000109 0.0014248 0.3966684 -0.2978099 0.0000000 0.0000000 0.0000000 0.0000000 0.5833530 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2934390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1326720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0592390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 32314.9700000 0.0000316 -0.0000122 0.0000024 0.0000000 0.0000000 0.0000000 0.0000000 7648.2002000 0.0002820 -0.0001084 0.0000214 0.0000000 0.0000000 0.0000000 0.0000000 2484.2114000 0.0016353 -0.0006311 0.0001243 0.0000000 0.0000000 0.0000000 0.0000000 951.0030500 0.0072864 -0.0028243 0.0005589 0.0000000 0.0000000 0.0000000 0.0000000 404.0483300 0.0262931 -0.0103317 0.0020383 0.0000000 0.0000000 0.0000000 0.0000000 184.6035400 0.0775943 -0.0312102 0.0062016 0.0000000 0.0000000 0.0000000 0.0000000 88.9641280 0.1803653 -0.0755954 0.0150106 0.0000000 0.0000000 0.0000000 0.0000000 44.4477420 0.3095354 -0.1362944 0.0274127 0.0000000 0.0000000 0.0000000 0.0000000 22.7990750 0.3454752 -0.1590150 0.0317796 0.0000000 0.0000000 0.0000000 0.0000000 11.8359280 0.1963290 -0.0149805 0.0009228 0.0000000 0.0000000 0.0000000 0.0000000 6.0112940 0.0409068 0.2868225 -0.0698342 0.0000000 0.0000000 0.0000000 0.0000000 2.9957840 0.0024197 0.4626656 -0.1119600 0.0000000 0.0000000 0.0000000 0.0000000 1.4695700 0.0008003 0.3168505 -0.0993565 0.0000000 0.0000000 0.0000000 0.0000000 0.6906810 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2861600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1177420 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0473850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1226.7982000 0.0000763 0.0000000 0.0000000 0.0000000 0.0000000 371.2322300 0.0007425 0.0000000 0.0000000 0.0000000 0.0000000 144.8909900 0.0043756 0.0000000 0.0000000 0.0000000 0.0000000 64.6041300 0.0179257 0.0000000 0.0000000 0.0000000 0.0000000 31.0397370 0.0539253 0.0000000 0.0000000 0.0000000 0.0000000 15.6438700 0.1257191 0.0000000 0.0000000 0.0000000 0.0000000 8.1258220 0.2191566 0.0000000 0.0000000 0.0000000 0.0000000 4.2397620 0.2860662 0.0000000 0.0000000 0.0000000 0.0000000 2.1863860 0.2896504 0.0000000 0.0000000 0.0000000 0.0000000 1.1038710 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5338110 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2313550 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0953000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1630000 1.0000000 0.0000000 0.0000000 0.3297000 0.0000000 1.0000000 0.0000000 0.6709000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3160000 1.0000000 0.0000000 0.7034000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.5815000 1.0000000 $ ARSENIC (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ ARSENIC (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 33 $ S-TYPE FUNCTIONS 26 8 0 137507530.0000000 0.00000021 -0.00000007 0.00000003 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 20515052.0000000 0.00000163 -0.00000051 0.00000020 -0.000000055 0.0000000 0.0000000 0.0000000 0.0000000 4648716.4000000 0.00000865 -0.00000270 0.00000105 -0.000000289 0.0000000 0.0000000 0.0000000 0.0000000 1311264.6000000 0.00003676 -0.00001147 0.00000447 -0.000001230 0.0000000 0.0000000 0.0000000 0.0000000 426185.8600000 0.00013488 -0.00004210 0.00001640 -0.000004517 0.0000000 0.0000000 0.0000000 0.0000000 153237.0600000 0.00044460 -0.0001388 0.00005404 -0.000014884 0.0000000 0.0000000 0.0000000 0.0000000 59459.4040000 0.0013488 -0.0004218 0.0001643 -0.000045265 0.0000000 0.0000000 0.0000000 0.0000000 24492.8120000 0.0038231 -0.0011984 0.0004669 -0.000128582 0.0000000 0.0000000 0.0000000 0.0000000 10590.2530000 0.0101908 -0.0032174 0.0012552 -0.000345801 0.0000000 0.0000000 0.0000000 0.0000000 4769.7841000 0.0255027 -0.0081598 0.0031869 -0.000878031 0.0000000 0.0000000 0.0000000 0.0000000 2226.3698000 0.0591104 -0.0194834 0.0076432 -0.0021073 0.0000000 0.0000000 0.0000000 0.0000000 1073.0862000 0.1232888 -0.0429787 0.0169669 -0.0046817 0.0000000 0.0000000 0.0000000 0.0000000 532.5005900 0.2191743 -0.0852987 0.0341909 -0.0094558 0.0000000 0.0000000 0.0000000 0.0000000 271.2975500 0.3013612 -0.1428402 0.0587287 -0.0162990 0.0000000 0.0000000 0.0000000 0.0000000 141.3119500 0.2694892 -0.1757282 0.0758856 -0.0212138 0.0000000 0.0000000 0.0000000 0.0000000 74.5844330 0.1191270 -0.0764127 0.0350614 -0.0098944 0.0000000 0.0000000 0.0000000 0.0000000 38.2983380 0.0156980 0.2466575 -0.1338623 0.0386379 0.0000000 0.0000000 0.0000000 0.0000000 20.4691300 0.0002047 0.5253824 -0.3913634 0.1188893 0.0000000 0.0000000 0.0000000 0.0000000 10.9395780 0.0002236 0.3459724 -0.3462820 0.1088990 0.0000000 0.0000000 0.0000000 0.0000000 5.5903670 -0.0001168 0.0639533 0.1941327 -0.0722079 0.0000000 0.0000000 0.0000000 0.0000000 2.8828590 0.00000419 0.0018299 0.6451986 -0.2718000 0.0000000 0.0000000 0.0000000 0.0000000 1.4660860 -0.00002167 0.0015645 0.4234813 -0.3371662 0.0000000 0.0000000 0.0000000 0.0000000 0.6748390 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3463990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1592890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0721090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 34166.1610000 0.0000322 -0.0000126 0.0000028 0.0000000 0.0000000 0.0000000 0.0000000 8086.5608000 0.0002868 -0.0001119 0.0000249 0.0000000 0.0000000 0.0000000 0.0000000 2626.5114000 0.0016633 -0.0006516 0.0001451 0.0000000 0.0000000 0.0000000 0.0000000 1005.3950000 0.0074125 -0.0029173 0.0006504 0.0000000 0.0000000 0.0000000 0.0000000 427.1273500 0.0267512 -0.0106738 0.0023818 0.0000000 0.0000000 0.0000000 0.0000000 195.1511300 0.0788944 -0.0322455 0.0072207 0.0000000 0.0000000 0.0000000 0.0000000 94.0543080 0.1829916 -0.0779731 0.0175318 0.0000000 0.0000000 0.0000000 0.0000000 46.9998800 0.3124941 -0.1401038 0.0317414 0.0000000 0.0000000 0.0000000 0.0000000 24.1174570 0.3445322 -0.1607132 0.0365449 0.0000000 0.0000000 0.0000000 0.0000000 12.5199820 0.1916436 -0.0076703 -0.0016024 0.0000000 0.0000000 0.0000000 0.0000000 6.3573250 0.0387136 0.3007983 -0.0824644 0.0000000 0.0000000 0.0000000 0.0000000 3.1680520 0.0022418 0.4715878 -0.1344372 0.0000000 0.0000000 0.0000000 0.0000000 1.5534810 0.0007209 0.3032064 -0.1051686 0.0000000 0.0000000 0.0000000 0.0000000 0.7103250 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3209550 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1393570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0584100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1424.4506000 0.0000666 0.0000000 0.0000000 0.0000000 0.0000000 431.0667600 0.0006537 0.0000000 0.0000000 0.0000000 0.0000000 168.1286400 0.0039041 0.0000000 0.0000000 0.0000000 0.0000000 74.8667240 0.0163919 0.0000000 0.0000000 0.0000000 0.0000000 35.9458550 0.0506232 0.0000000 0.0000000 0.0000000 0.0000000 18.0984740 0.1211021 0.0000000 0.0000000 0.0000000 0.0000000 9.4057800 0.2168169 0.0000000 0.0000000 0.0000000 0.0000000 4.9239040 0.2887452 0.0000000 0.0000000 0.0000000 0.0000000 2.5564930 0.2947769 0.0000000 0.0000000 0.0000000 0.0000000 1.3042330 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6371180 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2757950 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1153000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1960000 1.0000000 0.0000000 0.0000000 0.3859000 0.0000000 1.0000000 0.0000000 0.7599000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3700000 1.0000000 0.0000000 0.8092000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.6773000 1.0000000 $ SELENIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ SELENIUM (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 34 $ S-TYPE FUNCTIONS 26 8 0 154432250.0000000 0.00000019 -0.00000006 0.00000002 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 23129212.0000000 0.00000151 -0.00000047 0.00000019 -0.000000054 0.0000000 0.0000000 0.0000000 0.0000000 5261792.9000000 0.00000796 -0.00000249 0.00000098 -0.000000287 0.0000000 0.0000000 0.0000000 0.0000000 1488816.7000000 0.00003375 -0.00001056 0.00000415 -0.000001214 0.0000000 0.0000000 0.0000000 0.0000000 484656.5600000 0.00012372 -0.00003873 0.00001524 -0.000004456 0.0000000 0.0000000 0.0000000 0.0000000 174270.6300000 0.00040839 -0.00012786 0.00005031 -0.000014706 0.0000000 0.0000000 0.0000000 0.0000000 67529.0900000 0.00124310 -0.0003898 0.00015346 -0.000044871 0.0000000 0.0000000 0.0000000 0.0000000 27750.8370000 0.0035389 -0.0011123 0.0004378 -0.000127989 0.0000000 0.0000000 0.0000000 0.0000000 11964.2160000 0.0094822 -0.0030007 0.0011827 -0.000345702 0.0000000 0.0000000 0.0000000 0.0000000 5370.7148000 0.0238901 -0.0076563 0.0030208 -0.0008834 0.0000000 0.0000000 0.0000000 0.0000000 2497.3194000 0.0558757 -0.0184221 0.0072992 -0.0021363 0.0000000 0.0000000 0.0000000 0.0000000 1198.7679000 0.1179104 -0.0410184 0.0163528 -0.0047892 0.0000000 0.0000000 0.0000000 0.0000000 592.5802600 0.2127962 -0.0823026 0.0332962 -0.0097758 0.0000000 0.0000000 0.0000000 0.0000000 300.9770800 0.2989304 -0.1398840 0.0580139 -0.0170877 0.0000000 0.0000000 0.0000000 0.0000000 156.4602400 0.2765651 -0.1770337 0.0770233 -0.0228656 0.0000000 0.0000000 0.0000000 0.0000000 82.4760860 0.1292941 -0.0887761 0.0411065 -0.0123028 0.0000000 0.0000000 0.0000000 0.0000000 42.2708870 0.0185875 0.2251537 -0.1225782 0.0375254 0.0000000 0.0000000 0.0000000 0.0000000 22.6302200 0.0000773 0.5207171 -0.3853397 0.1244342 0.0000000 0.0000000 0.0000000 0.0000000 12.1223740 0.0003427 0.3645093 -0.3675073 0.1231195 0.0000000 0.0000000 0.0000000 0.0000000 6.2491700 -0.0001753 0.0736169 0.1574340 -0.0624330 0.0000000 0.0000000 0.0000000 0.0000000 3.2426780 0.00003570 0.0023540 0.6440872 -0.2894834 0.0000000 0.0000000 0.0000000 0.0000000 1.6663620 -0.00004065 0.0016947 0.4482209 -0.3744399 0.0000000 0.0000000 0.0000000 0.0000000 0.7872640 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4029720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1870960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0847060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 36511.3370000 0.0000320 -0.0000127 0.0000031 0.0000000 0.0000000 0.0000000 0.0000000 8640.5510000 0.0002854 -0.0001130 0.0000273 0.0000000 0.0000000 0.0000000 0.0000000 2805.6911000 0.0016567 -0.0006582 0.0001593 0.0000000 0.0000000 0.0000000 0.0000000 1073.4961000 0.0073955 -0.0029528 0.0007136 0.0000000 0.0000000 0.0000000 0.0000000 455.7747500 0.0267543 -0.0108289 0.0026260 0.0000000 0.0000000 0.0000000 0.0000000 208.0943200 0.0790989 -0.0328124 0.0079667 0.0000000 0.0000000 0.0000000 0.0000000 100.2311100 0.1837967 -0.0795070 0.0194440 0.0000000 0.0000000 0.0000000 0.0000000 50.0735220 0.3138041 -0.1430274 0.0351328 0.0000000 0.0000000 0.0000000 0.0000000 25.7002620 0.3443650 -0.1627787 0.0404028 0.0000000 0.0000000 0.0000000 0.0000000 13.3467920 0.1898591 -0.0042983 -0.0033969 0.0000000 0.0000000 0.0000000 0.0000000 6.7870510 0.0379193 0.3091829 -0.0920999 0.0000000 0.0000000 0.0000000 0.0000000 3.3916540 0.0021781 0.4776013 -0.1535090 0.0000000 0.0000000 0.0000000 0.0000000 1.6703270 0.0006590 0.2928526 -0.1058705 0.0000000 0.0000000 0.0000000 0.0000000 0.7525990 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3468130 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1518550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0638560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1635.0663000 0.0000591 0.0000000 0.0000000 0.0000000 0.0000000 494.6726600 0.0005840 0.0000000 0.0000000 0.0000000 0.0000000 192.8438800 0.0035256 0.0000000 0.0000000 0.0000000 0.0000000 85.7821950 0.0151127 0.0000000 0.0000000 0.0000000 0.0000000 41.1499660 0.0478446 0.0000000 0.0000000 0.0000000 0.0000000 20.6781700 0.1174345 0.0000000 0.0000000 0.0000000 0.0000000 10.7263860 0.2159074 0.0000000 0.0000000 0.0000000 0.0000000 5.6124540 0.2929216 0.0000000 0.0000000 0.0000000 0.0000000 2.9203760 0.3000864 0.0000000 0.0000000 0.0000000 0.0000000 1.4981840 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7359990 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3160040 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1331000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2100000 1.0000000 0.0000000 0.0000000 0.4211000 0.0000000 1.0000000 0.0000000 0.8442000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3850000 1.0000000 0.0000000 0.8659000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.7235000 1.0000000 $ BROMINE (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ BROMINE (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 35 $ S-TYPE FUNCTIONS 26 8 0 165735150.0000000 0.00000019 -0.00000006 0.00000002 -0.000000007 0.0000000 0.0000000 0.0000000 0.0000000 24774379.0000000 0.00000149 -0.00000047 0.00000019 -0.000000057 0.0000000 0.0000000 0.0000000 0.0000000 5628202.0000000 0.00000788 -0.00000247 0.00000098 -0.000000301 0.0000000 0.0000000 0.0000000 0.0000000 1591899.7000000 0.00003339 -0.00001048 0.00000416 -0.000001276 0.0000000 0.0000000 0.0000000 0.0000000 518263.8000000 0.00012231 -0.00003840 0.00001526 -0.000004678 0.0000000 0.0000000 0.0000000 0.0000000 186490.9200000 0.00040321 -0.00012660 0.00005031 -0.000015416 0.0000000 0.0000000 0.0000000 0.0000000 72332.4930000 0.00122564 -0.00038545 0.00015325 -0.000046975 0.0000000 0.0000000 0.0000000 0.0000000 29761.1350000 0.00348235 -0.00109761 0.00043637 -0.000133721 0.0000000 0.0000000 0.0000000 0.0000000 12851.7120000 0.00930856 -0.00295379 0.00117580 -0.000360485 0.0000000 0.0000000 0.0000000 0.0000000 5780.9430000 0.0233883 -0.0075146 0.0029946 -0.000917976 0.0000000 0.0000000 0.0000000 0.0000000 2695.0098000 0.0545530 -0.0180230 0.0072119 -0.0022129 0.0000000 0.0000000 0.0000000 0.0000000 1297.6604000 0.1149479 -0.0400255 0.0161151 -0.0049473 0.0000000 0.0000000 0.0000000 0.0000000 643.6349300 0.2079225 -0.0802919 0.0327943 -0.0100951 0.0000000 0.0000000 0.0000000 0.0000000 327.9519400 0.2951596 -0.1372166 0.0574309 -0.0177324 0.0000000 0.0000000 0.0000000 0.0000000 170.9226200 0.2798766 -0.1769439 0.0776187 -0.0241653 0.0000000 0.0000000 0.0000000 0.0000000 90.2501410 0.1369752 -0.0977033 0.0456464 -0.0143180 0.0000000 0.0000000 0.0000000 0.0000000 46.2924670 0.0212154 0.2067633 -0.1131171 0.0362812 0.0000000 0.0000000 0.0000000 0.0000000 24.8486610 -0.0000254 0.5148419 -0.3795596 0.1286552 0.0000000 0.0000000 0.0000000 0.0000000 13.3471370 0.0004570 0.3799206 -0.3851494 0.1356888 0.0000000 0.0000000 0.0000000 0.0000000 6.9482580 -0.0002348 0.0830128 0.1236851 -0.0516764 0.0000000 0.0000000 0.0000000 0.0000000 3.6250750 0.00006858 0.0032157 0.6406138 -0.3030724 0.0000000 0.0000000 0.0000000 0.0000000 1.8821530 -0.00006116 0.0017129 0.4707436 -0.4073838 0.0000000 0.0000000 0.0000000 0.0000000 0.9108220 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4639570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2169330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0984060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 39391.5300000 0.0000312 -0.0000125 0.0000032 0.0000000 0.0000000 0.0000000 0.0000000 9325.2225000 0.0002780 -0.0001116 0.0000288 0.0000000 0.0000000 0.0000000 0.0000000 3028.9943000 0.0016138 -0.0006499 0.0001684 0.0000000 0.0000000 0.0000000 0.0000000 1159.5145000 0.0072049 -0.0029159 0.0007543 0.0000000 0.0000000 0.0000000 0.0000000 492.6813100 0.0260873 -0.0107009 0.0027801 0.0000000 0.0000000 0.0000000 0.0000000 225.1745100 0.0772971 -0.0324951 0.0084462 0.0000000 0.0000000 0.0000000 0.0000000 108.5932600 0.1804775 -0.0791123 0.0207376 0.0000000 0.0000000 0.0000000 0.0000000 54.3360790 0.3106126 -0.1435252 0.0377542 0.0000000 0.0000000 0.0000000 0.0000000 27.9366500 0.3454297 -0.1658248 0.0442062 0.0000000 0.0000000 0.0000000 0.0000000 14.5396260 0.1948515 -0.0106591 -0.0021775 0.0000000 0.0000000 0.0000000 0.0000000 7.4213070 0.0403860 0.3050662 -0.0979530 0.0000000 0.0000000 0.0000000 0.0000000 3.7303890 0.0023091 0.4813563 -0.1692656 0.0000000 0.0000000 0.0000000 0.0000000 1.8541270 0.0006715 0.2942769 -0.1117490 0.0000000 0.0000000 0.0000000 0.0000000 0.8453370 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3921520 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1727670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0729080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1850.6354000 0.0000538 0.0000000 0.0000000 0.0000000 0.0000000 557.0712500 0.0005402 0.0000000 0.0000000 0.0000000 0.0000000 216.4868700 0.0033012 0.0000000 0.0000000 0.0000000 0.0000000 96.1388500 0.0143551 0.0000000 0.0000000 0.0000000 0.0000000 46.1263800 0.0461168 0.0000000 0.0000000 0.0000000 0.0000000 23.2011640 0.1147873 0.0000000 0.0000000 0.0000000 0.0000000 12.0559260 0.2145369 0.0000000 0.0000000 0.0000000 0.0000000 6.3255450 0.2953131 0.0000000 0.0000000 0.0000000 0.0000000 3.3049220 0.3040938 0.0000000 0.0000000 0.0000000 0.0000000 1.7042530 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8399400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3569530 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1520000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2550000 1.0000000 0.0000000 0.0000000 0.4955000 0.0000000 1.0000000 0.0000000 0.9627000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4390000 1.0000000 0.0000000 0.9768000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.8193000 1.0000000 $ KRYPTON (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ KRYPTON (26s,17p,13d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] a 36 $ S-TYPE FUNCTIONS 26 8 0 182822090.0000000 0.00000018 -0.00000057 0.00000002 -0.000000006 0.0000000 0.0000000 0.0000000 0.0000000 27356156.0000000 0.00000142 -0.00000045 0.00000018 -0.000000057 0.0000000 0.0000000 0.0000000 0.0000000 6221170.4000000 0.00000746 -0.00000235 0.00000094 -0.000000300 0.0000000 0.0000000 0.0000000 0.0000000 1760277.9000000 0.00003159 -0.00000994 0.00000399 -0.000001270 0.0000000 0.0000000 0.0000000 0.0000000 573193.8200000 0.00011575 -0.0000364 0.00001462 -0.000004658 0.0000000 0.0000000 0.0000000 0.0000000 206258.4500000 0.0003815 -0.0001201 0.00004819 -0.000015347 0.0000000 0.0000000 0.0000000 0.0000000 80026.6690000 0.0011590 -0.0003654 0.0001467 -0.000046736 0.0000000 0.0000000 0.0000000 0.0000000 32939.0840000 0.0032934 -0.0010407 0.0004177 -0.000133022 0.0000000 0.0000000 0.0000000 0.0000000 14222.6330000 0.0088161 -0.0028038 0.0011267 -0.000359062 0.0000000 0.0000000 0.0000000 0.0000000 6393.0707000 0.0222180 -0.0071509 0.0028769 -0.0009165 0.0000000 0.0000000 0.0000000 0.0000000 2976.4538000 0.0520881 -0.0172204 0.0069549 -0.0022184 0.0000000 0.0000000 0.0000000 0.0000000 1430.5254000 0.1106356 -0.0384800 0.0156365 -0.0049883 0.0000000 0.0000000 0.0000000 0.0000000 707.9262100 0.2025326 -0.0778628 0.0320801 -0.0102661 0.0000000 0.0000000 0.0000000 0.0000000 359.8484700 0.2926350 -0.1347423 0.0568689 -0.0182445 0.0000000 0.0000000 0.0000000 0.0000000 187.1496500 0.2851224 -0.1776148 0.0784845 -0.0254110 0.0000000 0.0000000 0.0000000 0.0000000 98.6345230 0.1455064 -0.1068413 0.0503398 -0.0163931 0.0000000 0.0000000 0.0000000 0.0000000 50.5478690 0.0239939 0.1896132 -0.1042742 0.0346977 0.0000000 0.0000000 0.0000000 0.0000000 27.1670040 -0.0000949 0.5091871 -0.3743761 0.1321283 0.0000000 0.0000000 0.0000000 0.0000000 14.6150980 0.0005578 0.3939859 -0.4011131 0.1470925 0.0000000 0.0000000 0.0000000 0.0000000 7.6513520 -0.0002870 0.0919032 0.0968388 -0.0418216 0.0000000 0.0000000 0.0000000 0.0000000 3.9972630 0.0000966 0.0039195 0.6428776 -0.3195240 0.0000000 0.0000000 0.0000000 0.0000000 2.0858530 -0.0000784 0.0017496 0.4860600 -0.4363286 0.0000000 0.0000000 0.0000000 0.0000000 1.0147970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5197880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2451030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1118960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 42993.0560000 0.0000297 -0.0000121 0.0000033 0.0000000 0.0000000 0.0000000 0.0000000 10173.7230000 0.0002651 -0.0001078 0.0000293 0.0000000 0.0000000 0.0000000 0.0000000 3303.1057000 0.0015416 -0.0006290 0.0001713 0.0000000 0.0000000 0.0000000 0.0000000 1263.5400000 0.0069065 -0.0028323 0.0007695 0.0000000 0.0000000 0.0000000 0.0000000 536.3654600 0.0251397 -0.0104462 0.0028514 0.0000000 0.0000000 0.0000000 0.0000000 244.8761700 0.0750124 -0.0319400 0.0087204 0.0000000 0.0000000 0.0000000 0.0000000 117.9911700 0.1767433 -0.0784599 0.0216181 0.0000000 0.0000000 0.0000000 0.0000000 59.0212480 0.3075135 -0.1439719 0.0398024 0.0000000 0.0000000 0.0000000 0.0000000 30.3560670 0.3470644 -0.1691703 0.0474775 0.0000000 0.0000000 0.0000000 0.0000000 15.8199770 0.2002802 -0.0175966 -0.0004773 0.0000000 0.0000000 0.0000000 0.0000000 8.1045800 0.0430508 0.3002649 -0.1021891 0.0000000 0.0000000 0.0000000 0.0000000 4.0979640 0.0024772 0.4847661 -0.1823611 0.0000000 0.0000000 0.0000000 0.0000000 2.0560610 0.0006789 0.2967248 -0.1173363 0.0000000 0.0000000 0.0000000 0.0000000 0.9521450 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4447740 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1974960 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0838230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 2067.4360000 0.0000496 0.0000000 0.0000000 0.0000000 0.0000000 625.6937100 0.0004944 0.0000000 0.0000000 0.0000000 0.0000000 243.9467900 0.0030265 0.0000000 0.0000000 0.0000000 0.0000000 108.4237300 0.0133461 0.0000000 0.0000000 0.0000000 0.0000000 52.0052160 0.0437869 0.0000000 0.0000000 0.0000000 0.0000000 26.1154050 0.1114388 0.0000000 0.0000000 0.0000000 0.0000000 13.5467480 0.2130341 0.0000000 0.0000000 0.0000000 0.0000000 7.1058100 0.2979241 0.0000000 0.0000000 0.0000000 0.0000000 3.7215540 0.3079660 0.0000000 0.0000000 0.0000000 0.0000000 1.9291200 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.9558260 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4051970 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1741000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.3150000 1.0000000 0.0000000 0.0000000 0.5870000 0.0000000 1.0000000 0.0000000 1.0940000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.5010000 1.0000000 0.0000000 1.1040000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 0.9303000 1.0000000 ergo-3.8/basis/AhlrichsVDZ0000755000175000017500000012501713427502153012421 00000000000000$Ahlrichs VDZ $ $ REFERENCE $ Elements References -------- $ ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys $ . 97, 2571 (1992). a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 13.0107010 0.01968216 0.00000000 1.9622572 0.13796524 0.00000000 0.4445380 0.47831935 0.00000000 0.1219496 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.3549367 0.02381429 0.00000000 5.7689081 0.15490907 0.00000000 1.2399407 0.46998097 0.00000000 0.2975782 0.00000000 1.00000000 a 3 $ LITHIUM (7s) -> [3s] $ S-TYPE FUNCTIONS 7 3 0 266.2778552 0.00649202 0.00000000 0.00000000 40.0697834 0.04774786 0.00000000 0.00000000 9.0559944 0.20268796 0.00000000 0.00000000 2.4503009 0.48606575 0.00000000 0.00000000 0.7220957 0.43626978 0.00000000 0.00000000 0.0528109 0.00000000 1.00000000 0.00000000 0.0209609 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (7s) -> [3s] $ S-TYPE FUNCTIONS 7 3 0 515.1861613 0.00556153 0.00000000 0.00000000 77.5110376 0.04119007 0.00000000 0.00000000 17.5524817 0.17913378 0.00000000 0.00000000 4.8028941 0.44736716 0.00000000 0.00000000 1.4516214 0.42009582 0.00000000 0.00000000 0.1328163 0.00000000 1.00000000 0.00000000 0.0458374 0.00000000 0.00000000 1.00000000 a 5 $ BORON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 839.3183009 -0.00559292 0.00000000 0.00000000 126.2646484 -0.04156552 0.00000000 0.00000000 28.6206008 -0.18299817 0.00000000 0.00000000 7.8793723 -0.46540392 0.00000000 0.00000000 2.4088857 -0.44173885 0.00000000 0.00000000 0.2510511 0.00000000 1.00000000 0.00000000 0.0836489 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 6.0332224 -0.03560367 0.00000000 1.2499158 -0.19895776 0.00000000 0.3387168 -0.50850203 0.00000000 0.0964156 0.00000000 1.00000000 a 6 $ CARBON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 1238.4016938 0.00545688 0.00000000 0.00000000 186.2900499 0.04063841 0.00000000 0.00000000 42.2511763 0.18025594 0.00000000 0.00000000 11.6765579 0.46315122 0.00000000 0.00000000 3.5930506 0.44087173 0.00000000 0.00000000 0.4024515 0.00000000 1.00000000 0.00000000 0.1309018 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 9.4680971 0.03838787 0.00000000 2.0103545 0.21117025 0.00000000 0.5477100 0.51328172 0.00000000 0.1526861 0.00000000 1.00000000 a 7 $ NITROGEN (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 1712.8415853 -0.00539341 0.00000000 0.00000000 257.6481268 -0.04022158 0.00000000 0.00000000 58.4582459 -0.17931145 0.00000000 0.00000000 16.1983679 -0.46376318 0.00000000 0.00000000 5.0052601 -0.44171423 0.00000000 0.00000000 0.5873186 0.00000000 1.00000000 0.00000000 0.1876459 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 13.5714702 -0.04007240 0.00000000 2.9257373 -0.21807045 0.00000000 0.7992775 -0.51294466 0.00000000 0.2195435 0.00000000 1.00000000 a 8 $ OXYGEN (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 2266.1767785 -0.00534318 0.00000000 0.00000000 340.8701019 -0.03989004 0.00000000 0.00000000 77.3631352 -0.17853912 0.00000000 0.00000000 21.4796449 -0.46427685 0.00000000 0.00000000 6.6589433 -0.44309745 0.00000000 0.00000000 0.8097598 0.00000000 1.00000000 0.00000000 0.2553077 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 17.7215043 0.04339457 0.00000000 3.8635505 0.23094121 0.00000000 1.0480921 0.51375311 0.00000000 0.2764154 0.00000000 1.00000000 a 9 $ FLUORINE (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 2894.8325990 -0.00534083 0.00000000 0.00000000 435.4193912 -0.03990426 0.00000000 0.00000000 98.8433289 -0.17912768 0.00000000 0.00000000 27.4851980 -0.46758091 0.00000000 0.00000000 8.5405498 -0.44653131 0.00000000 0.00000000 1.0654578 0.00000000 1.00000000 0.00000000 0.3324735 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 22.6966339 -0.04521287 0.00000000 4.9872339 -0.23754317 0.00000000 1.3491614 -0.51287354 0.00000000 0.3482988 0.00000000 1.00000000 a 10 $ NEON (7s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 7 3 0 3598.9736625 -0.00532593 0.00000000 0.00000000 541.3207311 -0.03981742 0.00000000 0.00000000 122.9045006 -0.17914358 0.00000000 0.00000000 34.2166170 -0.46893583 0.00000000 0.00000000 10.6505841 -0.44782538 0.00000000 0.00000000 1.3545954 0.00000000 1.00000000 0.00000000 0.4191936 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 28.4240538 -0.04603194 0.00000000 6.2822511 -0.23993183 0.00000000 1.6978715 -0.50871725 0.00000000 0.4330070 0.00000000 1.00000000 a 11 $ SODIUM (10s,5p) -> [4s,1p] $ S-TYPE FUNCTIONS 10 4 0 4098.2003908 -0.00585359 0.00000000 0.00000000 0.00000000 616.4937403 -0.04364716 0.00000000 0.00000000 0.00000000 139.9664400 -0.19431466 0.00000000 0.00000000 0.00000000 39.0734411 -0.48685066 0.00000000 0.00000000 0.00000000 11.9298472 -0.41881705 0.00000000 0.00000000 0.00000000 20.6599660 0.00000000 0.08594969 0.00000000 0.00000000 1.9838861 0.00000000 -0.56359144 0.00000000 0.00000000 0.6483632 0.00000000 -0.51954009 0.00000000 0.00000000 0.0524440 0.00000000 0.00000000 1.00000000 0.00000000 0.0280482 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 1 0 75.4018620 0.01543536 17.2748190 0.09973829 5.1842347 0.31209594 1.6601212 0.49295675 0.5123253 0.32420398 a 12 $ MAGNESIUM (10s,5p) -> [4s,1p] $ S-TYPE FUNCTIONS 10 4 0 4953.8339196 -0.00577790 0.00000000 0.00000000 0.00000000 745.1804415 -0.04312476 0.00000000 0.00000000 0.00000000 169.2160497 -0.19268217 0.00000000 0.00000000 0.00000000 47.3006720 -0.48641439 0.00000000 0.00000000 0.00000000 14.4613370 -0.42550894 0.00000000 0.00000000 0.00000000 24.7681748 0.00000000 0.08795697 0.00000000 0.00000000 2.4940945 0.00000000 -0.55165058 0.00000000 0.00000000 0.8780758 0.00000000 -0.53443295 0.00000000 0.00000000 0.0872128 0.00000000 0.00000000 1.00000000 0.00000000 0.0335993 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 1 0 98.0530105 -0.01448056 22.5869323 -0.09549575 6.8391510 -0.30787673 2.2332844 -0.49936293 0.7160660 -0.31503476 a 13 $ ALUMINUM (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 5887.5727030 0.00134833 0.00000000 0.00000000 0.00000000 885.6122600 0.01007158 0.00000000 0.00000000 0.00000000 201.1360490 0.04513245 0.00000000 0.00000000 0.00000000 56.2849747 0.11461268 0.00000000 0.00000000 0.00000000 17.2295512 0.10159609 0.00000000 0.00000000 0.00000000 29.3402499 0.00000000 0.06934745 0.00000000 0.00000000 3.0439630 0.00000000 -0.42528118 0.00000000 0.00000000 1.1285540 0.00000000 -0.41449832 0.00000000 0.00000000 0.1423418 0.00000000 0.00000000 1.00000000 0.00000000 0.0544002 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 145.1191881 0.00639634 0.00000000 0.00000000 33.7178948 0.04418936 0.00000000 0.00000000 10.3698631 0.15581576 0.00000000 0.00000000 3.5135616 0.28635287 0.00000000 0.00000000 1.1980050 0.22921423 0.00000000 0.00000000 0.2658301 0.00000000 1.00000000 0.00000000 0.0710034 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 6903.7118686 0.00133740 0.00000000 0.00000000 0.00000000 1038.4346419 0.00999665 0.00000000 0.00000000 0.00000000 235.8758148 0.04491017 0.00000000 0.00000000 0.00000000 66.0693852 0.11463639 0.00000000 0.00000000 0.00000000 20.2479458 0.10280064 0.00000000 0.00000000 0.00000000 34.3534817 0.00000000 0.07083729 0.00000000 0.00000000 3.6370788 0.00000000 -0.43028836 0.00000000 0.00000000 1.4002049 0.00000000 -0.41382775 0.00000000 0.00000000 0.2048441 0.00000000 0.00000000 1.00000000 0.00000000 0.0779941 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 179.8390737 0.00619167 0.00000000 0.00000000 41.9072588 0.04339943 0.00000000 0.00000000 12.9552944 0.15632019 0.00000000 0.00000000 4.4383267 0.29419997 0.00000000 0.00000000 1.5462248 0.23536824 0.00000000 0.00000000 0.3560761 0.00000000 1.00000000 0.00000000 0.1000851 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 8002.4795106 0.00575035 0.00000000 0.00000000 0.00000000 1203.6813590 0.04300763 0.00000000 0.00000000 0.00000000 273.4422703 0.19363986 0.00000000 0.00000000 0.00000000 76.6555415 0.49651693 0.00000000 0.00000000 0.00000000 23.5169274 0.44983262 0.00000000 0.00000000 0.00000000 39.7916834 0.00000000 0.09518813 0.00000000 0.00000000 4.2770343 0.00000000 -0.57649840 0.00000000 0.00000000 1.6940257 0.00000000 -0.54239584 0.00000000 0.00000000 0.2756767 0.00000000 0.00000000 1.00000000 0.00000000 0.1049559 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 219.5075582 0.00921006 0.00000000 0.00000000 51.2741550 0.06540977 0.00000000 0.00000000 15.9215959 0.24033730 0.00000000 0.00000000 5.5069913 0.46318322 0.00000000 0.00000000 1.9537719 0.37392563 0.00000000 0.00000000 0.4780340 0.00000000 1.00000000 0.00000000 0.1365795 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 9184.9303010 -0.00222944 0.00000000 0.00000000 0.00000000 1381.5105503 -0.01668303 0.00000000 0.00000000 0.00000000 313.8714758 -0.07526244 0.00000000 0.00000000 0.00000000 88.0538706 -0.19376827 0.00000000 0.00000000 0.00000000 27.0399149 -0.17718021 0.00000000 0.00000000 0.00000000 45.6487313 0.00000000 -0.10736063 0.00000000 0.00000000 4.9664522 0.00000000 0.65066293 0.00000000 0.00000000 2.0116242 0.00000000 0.59712155 0.00000000 0.00000000 0.3566108 0.00000000 0.00000000 1.00000000 0.00000000 0.1350722 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 261.9823344 -0.00927299 0.00000000 0.00000000 61.3068947 -0.06654767 0.00000000 0.00000000 19.1037299 -0.24828596 0.00000000 0.00000000 6.6567720 -0.48703847 0.00000000 0.00000000 2.3959635 -0.39337850 0.00000000 0.00000000 0.6177616 0.00000000 1.00000000 0.00000000 0.1699338 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 10449.8275660 0.00197084 0.00000000 0.00000000 0.00000000 1571.7365221 0.01475473 0.00000000 0.00000000 0.00000000 357.1206552 0.06667911 0.00000000 0.00000000 0.00000000 100.2518594 0.17228924 0.00000000 0.00000000 0.00000000 30.8127276 0.15883786 0.00000000 0.00000000 0.00000000 51.9237894 0.00000000 -0.10009299 0.00000000 0.00000000 5.7045761 0.00000000 0.60841753 0.00000000 0.00000000 2.3508377 0.00000000 0.54352153 0.00000000 0.00000000 0.4460512 0.00000000 0.00000000 1.00000000 0.00000000 0.1684886 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 307.6679057 -0.00878015 0.00000000 0.00000000 72.1020155 -0.06356336 0.00000000 0.00000000 22.5326803 -0.24016428 0.00000000 0.00000000 7.8991765 -0.47798867 0.00000000 0.00000000 2.8767268 -0.38515850 0.00000000 0.00000000 0.7745936 0.00000000 1.00000000 0.00000000 0.2103770 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (10s,7p) -> [4s,3p] $ S-TYPE FUNCTIONS 10 4 0 11797.1197650 0.00202145 0.00000000 0.00000000 0.00000000 1774.3522753 0.01513985 0.00000000 0.00000000 0.00000000 403.1887573 0.06852540 0.00000000 0.00000000 0.00000000 113.2493400 0.17762929 0.00000000 0.00000000 0.00000000 34.8352982 0.16496495 0.00000000 0.00000000 0.00000000 58.6147750 0.00000000 -0.10343394 0.00000000 0.00000000 6.4922045 0.00000000 0.63133366 0.00000000 0.00000000 2.7117014 0.00000000 0.54887572 0.00000000 0.00000000 0.5441297 0.00000000 0.00000000 1.00000000 0.00000000 0.2051741 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 356.2870726 -0.00873218 0.00000000 0.00000000 83.5931329 -0.06368032 0.00000000 0.00000000 26.1867040 -0.24311907 0.00000000 0.00000000 9.2257276 -0.48956070 0.00000000 0.00000000 3.3922755 -0.39229190 0.00000000 0.00000000 0.9474053 0.00000000 1.00000000 0.00000000 0.2565914 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (14s,8p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 31478.7467640 0.00398387 0.00000000 0.00000000 0.00000000 0.00000000 4726.8876066 0.03050176 0.00000000 0.00000000 0.00000000 0.00000000 1075.4345353 0.15073753 0.00000000 0.00000000 0.00000000 0.00000000 303.3981102 0.51912940 0.00000000 0.00000000 0.00000000 0.00000000 98.3271128 1.03669570 0.00000000 0.00000000 0.00000000 0.00000000 33.6362222 0.76398963 0.00000000 0.00000000 0.00000000 0.00000000 65.6392100 0.00000000 -0.28242617 0.00000000 0.00000000 0.00000000 7.3162592 0.00000000 1.69149359 0.00000000 0.00000000 0.00000000 2.8902580 0.00000000 1.29653320 0.00000000 0.00000000 0.00000000 4.5459749 0.00000000 0.00000000 -0.00763436 0.00000000 0.00000000 0.7040412 0.00000000 0.00000000 0.02563572 0.00000000 0.00000000 0.2826689 0.00000000 0.00000000 0.01660686 0.00000000 0.00000000 0.0290582 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0121116 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 361.2249215 0.02090648 0.00000000 84.6702222 0.15043642 0.00000000 26.4690882 0.55440061 0.00000000 9.2658078 1.04090100 0.00000000 3.3423388 0.67825341 0.00000000 1.5100876 0.00000000 0.75248191 0.5656838 0.00000000 1.37085850 0.2081701 0.00000000 0.66047633 a 20 $ CALCIUM (14s,8p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 35138.7139290 0.00394825 0.00000000 0.00000000 0.00000000 0.00000000 5276.4111348 0.03023424 0.00000000 0.00000000 0.00000000 0.00000000 1200.4692589 0.14952020 0.00000000 0.00000000 0.00000000 0.00000000 338.7181054 0.51597346 0.00000000 0.00000000 0.00000000 0.00000000 109.8538592 1.03395103 0.00000000 0.00000000 0.00000000 0.00000000 37.6088803 0.76937934 0.00000000 0.00000000 0.00000000 0.00000000 73.1079776 0.00000000 -0.28268525 0.00000000 0.00000000 0.00000000 8.2407706 0.00000000 1.67960921 0.00000000 0.00000000 0.00000000 3.2959813 0.00000000 1.28037660 0.00000000 0.00000000 0.00000000 5.2341801 0.00000000 0.00000000 -0.00768686 0.00000000 0.00000000 0.8418722 0.00000000 0.00000000 0.02538238 0.00000000 0.00000000 0.3651029 0.00000000 0.00000000 0.01651217 0.00000000 0.00000000 0.0512224 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0198251 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 413.1131389 0.02032714 0.00000000 96.9357862 0.14730276 0.00000000 30.3721547 0.54887167 0.00000000 10.6847768 1.04406598 0.00000000 3.8821258 0.68653491 0.00000000 1.7993016 0.00000000 0.75410247 0.6918906 0.00000000 1.34092966 0.2636402 0.00000000 0.56391989 a 21 $ SCANDIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 38956.0818040 0.00392932 0.00000000 0.00000000 0.00000000 0.00000000 5849.5733637 0.03009322 0.00000000 0.00000000 0.00000000 0.00000000 1330.8813154 0.14890371 0.00000000 0.00000000 0.00000000 0.00000000 375.5553417 0.51464283 0.00000000 0.00000000 0.00000000 0.00000000 121.8726137 1.03377081 0.00000000 0.00000000 0.00000000 0.00000000 41.7602437 0.77436852 0.00000000 0.00000000 0.00000000 0.00000000 81.0606340 0.00000000 -0.28318552 0.00000000 0.00000000 0.00000000 9.2059824 0.00000000 1.67708070 0.00000000 0.00000000 0.00000000 3.7063216 0.00000000 1.25947337 0.00000000 0.00000000 0.00000000 5.9888910 0.00000000 0.00000000 -0.00778214 0.00000000 0.00000000 0.9736343 0.00000000 0.00000000 0.02549969 0.00000000 0.00000000 0.4204102 0.00000000 0.00000000 0.01619156 0.00000000 0.00000000 0.0594406 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0228978 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 466.3148126 0.01998430 0.00000000 109.5121710 0.14561043 0.00000000 34.3759218 0.54687466 0.00000000 12.1420970 1.04790060 0.00000000 4.4336768 0.68894890 0.00000000 2.0971292 0.00000000 0.75619215 0.8097761 0.00000000 1.31782122 0.3083405 0.00000000 0.54312268 $ D-TYPE FUNCTIONS 5 2 0 19.2403349 0.02703908 0.00000000 5.1178996 0.13803685 0.00000000 1.6554279 0.34869086 0.00000000 0.5401636 0.48594186 0.00000000 0.1621121 0.00000000 1.00000000 a 22 $ TITANIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 42961.5121850 0.00391276 0.00000000 0.00000000 0.00000000 0.00000000 6450.9759169 0.02996982 0.00000000 0.00000000 0.00000000 0.00000000 1467.7210915 0.14836353 0.00000000 0.00000000 0.00000000 0.00000000 414.2099735 0.51347285 0.00000000 0.00000000 0.00000000 0.00000000 134.4871584 1.03353655 0.00000000 0.00000000 0.00000000 0.00000000 46.1222098 0.77854234 0.00000000 0.00000000 0.00000000 0.00000000 89.4477625 0.00000000 -0.28385401 0.00000000 0.00000000 0.00000000 10.2233461 0.00000000 1.67727853 0.00000000 0.00000000 0.00000000 4.1353774 0.00000000 1.24119285 0.00000000 0.00000000 0.00000000 6.7896181 0.00000000 0.00000000 -0.00784000 0.00000000 0.00000000 1.1106731 0.00000000 0.00000000 0.02549549 0.00000000 0.00000000 0.4756598 0.00000000 0.00000000 0.01606117 0.00000000 0.00000000 0.0659870 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0252103 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 522.0368478 0.01975418 0.00000000 122.6864949 0.14460678 0.00000000 38.5729036 0.54669004 0.00000000 13.6721693 1.05316475 0.00000000 5.0118529 0.69111213 0.00000000 2.4131928 0.00000000 0.75803437 0.9325227 0.00000000 1.30362414 0.3542906 0.00000000 0.53638653 $ D-TYPE FUNCTIONS 5 2 0 23.4651260 0.02653638 0.00000000 6.3332594 0.13796454 0.00000000 2.0766490 0.35312644 0.00000000 0.6902736 0.48647124 0.00000000 0.2108874 0.00000000 0.33026314 a 23 $ VANADIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 47160.3760600 0.00144987 0.00000000 0.00000000 0.00000000 0.00000000 7081.4110871 0.01110644 0.00000000 0.00000000 0.00000000 0.00000000 1611.1621223 0.05500542 0.00000000 0.00000000 0.00000000 0.00000000 454.7294055 0.19060253 0.00000000 0.00000000 0.00000000 0.00000000 147.7132121 0.38435023 0.00000000 0.00000000 0.00000000 0.00000000 50.6995390 0.29095547 0.00000000 0.00000000 0.00000000 0.00000000 98.2624927 0.00000000 -0.10942338 0.00000000 0.00000000 0.00000000 11.2942931 0.00000000 0.64539490 0.00000000 0.00000000 0.00000000 4.5853360 0.00000000 0.47117881 0.00000000 0.00000000 0.00000000 7.6359690 0.00000000 0.00000000 -0.22454949 0.00000000 0.00000000 1.2539837 0.00000000 0.00000000 0.72594853 0.00000000 0.00000000 0.5327194 0.00000000 0.00000000 0.45560583 0.00000000 0.00000000 0.0722462 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0273581 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 580.5504499 0.00973151 0.00000000 136.5234113 0.07153124 0.00000000 42.9839588 0.27197688 0.00000000 15.2827988 0.52618989 0.00000000 5.6202495 0.34452533 0.00000000 2.7485386 0.00000000 0.34040396 1.0618550 0.00000000 0.57983996 0.4023552 0.00000000 0.23911643 $ D-TYPE FUNCTIONS 5 2 0 27.3584340 0.02664193 0.00000000 7.4540604 0.13995312 0.00000000 2.4633918 0.35751067 0.00000000 0.8248093 0.48488354 0.00000000 0.2525790 0.00000000 0.32332845 a 24 $ CHROMIUM (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 51528.0863490 0.00144058 0.00000000 0.00000000 0.00000000 0.00000000 7737.2103487 0.01103620 0.00000000 0.00000000 0.00000000 0.00000000 1760.3748470 0.05467665 0.00000000 0.00000000 0.00000000 0.00000000 496.8770654 0.18965038 0.00000000 0.00000000 0.00000000 0.00000000 161.4652060 0.38295413 0.00000000 0.00000000 0.00000000 0.00000000 55.4663523 0.29090051 0.00000000 0.00000000 0.00000000 0.00000000 107.5473300 0.00000000 -0.10932281 0.00000000 0.00000000 0.00000000 12.4086719 0.00000000 0.64472599 0.00000000 0.00000000 0.00000000 5.0423629 0.00000000 0.46262713 0.00000000 0.00000000 0.00000000 8.5461640 0.00000000 0.00000000 -0.22711013 0.00000000 0.00000000 1.3900441 0.00000000 0.00000000 0.73301528 0.00000000 0.00000000 0.5606660 0.00000000 0.00000000 0.44225565 0.00000000 0.00000000 0.0714837 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282507 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 640.4853610 0.00961267 0.00000000 150.6971119 0.07088983 0.00000000 47.5037553 0.27065259 0.00000000 16.9341202 0.52437343 0.00000000 6.2409681 0.34107995 0.00000000 3.0885463 0.00000000 0.33973987 1.1791048 0.00000000 0.57272063 0.4336977 0.00000000 0.24582728 $ D-TYPE FUNCTIONS 5 2 0 27.5594794 0.03061249 0.00000000 7.4687020 0.15593271 0.00000000 2.4345904 0.36984421 0.00000000 0.7824475 0.47071118 0.00000000 0.2199577 0.00000000 0.33941650 a 25 $ MANGANESE (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 56137.0090370 0.00143213 0.00000000 0.00000000 0.00000000 0.00000000 8429.2063943 0.01097251 0.00000000 0.00000000 0.00000000 0.00000000 1917.8277233 0.05438247 0.00000000 0.00000000 0.00000000 0.00000000 541.3623020 0.18884335 0.00000000 0.00000000 0.00000000 0.00000000 176.0006914 0.38198025 0.00000000 0.00000000 0.00000000 0.00000000 60.5004770 0.29156773 0.00000000 0.00000000 0.00000000 0.00000000 117.1728288 0.00000000 -0.10933661 0.00000000 0.00000000 0.00000000 13.5969734 0.00000000 0.64305039 0.00000000 0.00000000 0.00000000 5.5483996 0.00000000 0.45848971 0.00000000 0.00000000 0.00000000 9.4662854 0.00000000 0.00000000 -0.22538977 0.00000000 0.00000000 1.5595006 0.00000000 0.00000000 0.72307759 0.00000000 0.00000000 0.6523021 0.00000000 0.00000000 0.45300722 0.00000000 0.00000000 0.0840037 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0312561 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 706.0049754 0.00950555 0.00000000 166.1972882 0.07035627 0.00000000 52.4520619 0.27005557 0.00000000 18.7469329 0.52574345 0.00000000 6.9282992 0.34254033 0.00000000 3.4772205 0.00000000 0.33994074 1.3406906 0.00000000 0.57203836 0.5049880 0.00000000 0.23847606 $ D-TYPE FUNCTIONS 5 2 0 35.4232649 0.02698530 0.00000000 9.7814221 0.14383459 0.00000000 3.2673489 0.36418958 0.00000000 1.1026472 0.48152671 0.00000000 0.3374321 0.00000000 0.31458754 a 26 $ IRON (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 60923.6406430 0.00143023 0.00000000 0.00000000 0.00000000 0.00000000 9147.8893982 0.01095879 0.00000000 0.00000000 0.00000000 0.00000000 2081.3505927 0.05433255 0.00000000 0.00000000 0.00000000 0.00000000 587.5597707 0.18884995 0.00000000 0.00000000 0.00000000 0.00000000 191.0904399 0.38253070 0.00000000 0.00000000 0.00000000 0.00000000 65.7327301 0.29308336 0.00000000 0.00000000 0.00000000 0.00000000 127.2589193 0.00000000 -0.10964565 0.00000000 0.00000000 0.00000000 14.8309130 0.00000000 0.64387631 0.00000000 0.00000000 0.00000000 6.0653307 0.00000000 0.45472347 0.00000000 0.00000000 0.00000000 10.4499437 0.00000000 0.00000000 -0.22539640 0.00000000 0.00000000 1.7245228 0.00000000 0.00000000 0.72164398 0.00000000 0.00000000 0.7177218 0.00000000 0.00000000 0.44985493 0.00000000 0.00000000 0.0914498 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0337067 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 773.4375099 0.00943257 0.00000000 182.1514971 0.07002962 0.00000000 57.5472728 0.26993652 0.00000000 20.6149889 0.52700011 0.00000000 7.6348558 0.34284148 0.00000000 3.8719328 0.00000000 0.33974403 1.4924724 0.00000000 0.56842594 0.5606128 0.00000000 0.23649366 $ D-TYPE FUNCTIONS 5 2 0 38.9681334 0.02787966 0.00000000 10.8000671 0.14858320 0.00000000 3.6136458 0.36905479 0.00000000 1.2129968 0.47745101 0.00000000 0.3652439 0.00000000 0.31418142 a 27 $ COBALT (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 65902.2082570 0.00142846 0.00000000 0.00000000 0.00000000 0.00000000 9895.3896027 0.01094607 0.00000000 0.00000000 0.00000000 0.00000000 2251.4305789 0.05428595 0.00000000 0.00000000 0.00000000 0.00000000 635.6109708 0.18885179 0.00000000 0.00000000 0.00000000 0.00000000 206.7882068 0.38301635 0.00000000 0.00000000 0.00000000 0.00000000 71.1792430 0.29443551 0.00000000 0.00000000 0.00000000 0.00000000 137.7726804 0.00000000 -0.10990222 0.00000000 0.00000000 0.00000000 16.1180792 0.00000000 0.64455537 0.00000000 0.00000000 0.00000000 6.6030328 0.00000000 0.45116788 0.00000000 0.00000000 0.00000000 11.4799158 0.00000000 0.00000000 -0.22593847 0.00000000 0.00000000 1.8956426 0.00000000 0.00000000 0.72231409 0.00000000 0.00000000 0.7846623 0.00000000 0.00000000 0.44903812 0.00000000 0.00000000 0.0984258 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0359457 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 843.6435858 0.00938661 0.00000000 198.7638699 0.06988021 0.00000000 62.8549631 0.27037070 0.00000000 22.5628423 0.52904787 0.00000000 8.3713209 0.34357030 0.00000000 4.2858720 0.00000000 0.34027999 1.6508042 0.00000000 0.56693392 0.6183423 0.00000000 0.23617980 $ D-TYPE FUNCTIONS 5 2 0 42.9278676 0.02848779 0.00000000 11.9425331 0.15206951 0.00000000 4.0046496 0.37310914 0.00000000 1.3413194 0.47549838 0.00000000 0.4001501 0.00000000 0.31346831 a 28 $ NICKEL (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 71074.8032110 0.00142604 0.00000000 0.00000000 0.00000000 0.00000000 10672.0209410 0.01092824 0.00000000 0.00000000 0.00000000 0.00000000 2428.1389007 0.05421263 0.00000000 0.00000000 0.00000000 0.00000000 685.5359515 0.18874769 0.00000000 0.00000000 0.00000000 0.00000000 223.1007286 0.38324617 0.00000000 0.00000000 0.00000000 0.00000000 76.8420140 0.29550637 0.00000000 0.00000000 0.00000000 0.00000000 148.7112202 0.00000000 -0.11014443 0.00000000 0.00000000 0.00000000 17.4591550 0.00000000 0.64521427 0.00000000 0.00000000 0.00000000 7.1625281 0.00000000 0.44797838 0.00000000 0.00000000 0.00000000 12.5561371 0.00000000 0.00000000 -0.22645403 0.00000000 0.00000000 2.0735740 0.00000000 0.00000000 0.72320959 0.00000000 0.00000000 0.8538264 0.00000000 0.00000000 0.44868026 0.00000000 0.00000000 0.1053677 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0381341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 916.7360866 0.00934396 0.00000000 216.0613991 0.06973737 0.00000000 68.3839148 0.27073495 0.00000000 24.5938440 0.53078302 0.00000000 9.1392960 0.34410229 0.00000000 4.7193372 0.00000000 0.34076082 1.8161849 0.00000000 0.56580170 0.6784075 0.00000000 0.23616717 $ D-TYPE FUNCTIONS 5 2 0 47.0938321 0.02898232 0.00000000 13.1464640 0.15494996 0.00000000 4.4170549 0.37633115 0.00000000 1.4771565 0.47365096 0.00000000 0.4373592 0.00000000 0.31247838 a 29 $ COPPER (14s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 76381.3480560 0.00143361 0.00000000 0.00000000 0.00000000 0.00000000 11468.7774990 0.01098675 0.00000000 0.00000000 0.00000000 0.00000000 2609.4246495 0.05451365 0.00000000 0.00000000 0.00000000 0.00000000 736.7503310 0.18990128 0.00000000 0.00000000 0.00000000 0.00000000 239.8241996 0.38581959 0.00000000 0.00000000 0.00000000 0.00000000 82.6568293 0.29790607 0.00000000 0.00000000 0.00000000 0.00000000 160.1354420 0.00000000 -0.11146779 0.00000000 0.00000000 0.00000000 18.8341777 0.00000000 0.65349301 0.00000000 0.00000000 0.00000000 7.7176596 0.00000000 0.44770534 0.00000000 0.00000000 0.00000000 13.7108467 0.00000000 0.00000000 -0.22870911 0.00000000 0.00000000 2.2349896 0.00000000 0.00000000 0.73464423 0.00000000 0.00000000 0.8781836 0.00000000 0.00000000 0.43273071 0.00000000 0.00000000 0.0871875 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0329691 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 991.2407578 0.00938785 0.00000000 233.6937612 0.07020828 0.00000000 74.0209309 0.27323522 0.00000000 26.6649674 0.53580793 0.00000000 9.9192087 0.34575795 0.00000000 5.1519554 0.00000000 0.34229108 1.9638206 0.00000000 0.56456592 0.7156010 0.00000000 0.24078584 $ D-TYPE FUNCTIONS 5 2 0 47.3350496 0.03237555 0.00000000 13.1616661 0.16810219 0.00000000 4.3693777 0.38477708 0.00000000 1.4132925 0.46147880 0.00000000 0.3887800 0.00000000 0.32388873 a 30 $ ZINC (13s,8p,5d) -> [5s,2p,2d] $ S-TYPE FUNCTIONS 14 5 0 82000.7116290 0.00142108 0.00000000 0.00000000 0.00000000 0.00000000 12312.4717770 0.01089150 0.00000000 0.00000000 0.00000000 0.00000000 2801.3944193 0.05405719 0.00000000 0.00000000 0.00000000 0.00000000 790.9942430 0.18847464 0.00000000 0.00000000 0.00000000 0.00000000 257.5655108 0.38346549 0.00000000 0.00000000 0.00000000 0.00000000 88.8149334 0.29723794 0.00000000 0.00000000 0.00000000 0.00000000 171.8635372 0.00000000 -0.11051850 0.00000000 0.00000000 0.00000000 20.3025348 0.00000000 0.64607717 0.00000000 0.00000000 0.00000000 8.3464123 0.00000000 0.44220117 0.00000000 0.00000000 0.00000000 14.8475369 0.00000000 0.00000000 -0.22705309 0.00000000 0.00000000 2.4495030 0.00000000 0.00000000 0.72433218 0.00000000 0.00000000 0.9984582 0.00000000 0.00000000 0.44836496 0.00000000 0.00000000 0.1189131 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0422974 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 2 0 1071.5185372 0.00927678 0.00000000 252.6971215 0.06954115 0.00000000 80.1008291 0.27156773 0.00000000 28.9033932 0.53401356 0.00000000 10.7688999 0.34501323 0.00000000 5.6446213 0.00000000 0.34129600 2.1678291 0.00000000 0.56390522 0.8054090 0.00000000 0.23676110 $ D-TYPE FUNCTIONS 5 2 0 56.0889392 0.02958887 0.00000000 15.7519089 0.15872571 0.00000000 5.3115812 0.37976229 0.00000000 1.7737905 0.46898959 0.00000000 0.5197558 0.00000000 0.30907149 a 33 $ ARSENIC (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 100146.5255400 0.00142583 0.00000000 0.00000000 0.00000000 0.00000000 15036.8617110 0.01093018 0.00000000 0.00000000 0.00000000 0.00000000 3421.2902833 0.05429417 0.00000000 0.00000000 0.00000000 0.00000000 966.1696572 0.18976078 0.00000000 0.00000000 0.00000000 0.00000000 314.8739403 0.38775195 0.00000000 0.00000000 0.00000000 0.00000000 108.7082379 0.30402812 0.00000000 0.00000000 0.00000000 0.00000000 209.5423895 0.00000000 -0.11162094 0.00000000 0.00000000 0.00000000 25.0382211 0.00000000 0.64697608 0.00000000 0.00000000 0.00000000 10.3909643 0.00000000 0.44223609 0.00000000 0.00000000 0.00000000 18.5550901 0.00000000 0.00000000 -0.22994191 0.00000000 0.00000000 3.1281217 0.00000000 0.00000000 0.73319108 0.00000000 0.00000000 1.3884885 0.00000000 0.00000000 0.45533654 0.00000000 0.00000000 0.2471436 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0914294 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1355.6443507 0.00891825 0.00000000 0.00000000 0.00000000 319.9992927 0.06745475 0.00000000 0.00000000 0.00000000 101.6773409 0.26759772 0.00000000 0.00000000 0.00000000 36.8863238 0.53776845 0.00000000 0.00000000 0.00000000 13.8611159 0.35992570 0.00000000 0.00000000 0.00000000 7.4260667 0.00000000 0.34036850 0.00000000 0.00000000 3.0316247 0.00000000 0.57030149 0.00000000 0.00000000 1.2783078 0.00000000 0.26606170 0.00000000 0.00000000 0.3756850 0.00000000 0.00000000 1.00000000 0.00000000 0.1139481 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 84.4455145 0.02451840 0.00000000 24.1904161 0.14107455 0.00000000 8.4045015 0.36875229 0.00000000 2.9808971 0.48409561 0.00000000 0.9790924 0.00000000 0.28250269 a 34 $ SELENIUM (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 106612.2002700 0.00142749 0.00000000 0.00000000 0.00000000 0.00000000 16007.6047010 0.01094353 0.00000000 0.00000000 0.00000000 0.00000000 3642.1699707 0.05437417 0.00000000 0.00000000 0.00000000 0.00000000 1028.5912993 0.19018093 0.00000000 0.00000000 0.00000000 0.00000000 335.3029889 0.38913022 0.00000000 0.00000000 0.00000000 0.00000000 115.8012915 0.30620207 0.00000000 0.00000000 0.00000000 0.00000000 222.9332502 0.00000000 -0.11198808 0.00000000 0.00000000 0.00000000 26.7262579 0.00000000 0.64752124 0.00000000 0.00000000 0.00000000 11.1245019 0.00000000 0.44241977 0.00000000 0.00000000 0.00000000 19.8885201 0.00000000 0.00000000 -0.22857228 0.00000000 0.00000000 3.3668474 0.00000000 0.00000000 0.73591360 0.00000000 0.00000000 1.5249278 0.00000000 0.00000000 0.44330200 0.00000000 0.00000000 0.2963004 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1100929 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1455.9068120 0.00882036 0.00000000 0.00000000 0.00000000 343.7510183 0.06687585 0.00000000 0.00000000 0.00000000 109.2955496 0.26640578 0.00000000 0.00000000 0.00000000 39.7077110 0.53834928 0.00000000 0.00000000 0.00000000 14.9501852 0.36303282 0.00000000 0.00000000 0.00000000 8.0208962 0.00000000 0.34153807 0.00000000 0.00000000 3.2934650 0.00000000 0.57257907 0.00000000 0.00000000 1.4058602 0.00000000 0.25549813 0.00000000 0.00000000 0.4507612 0.00000000 0.00000000 1.00000000 0.00000000 0.1335341 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 94.4940240 0.02349010 0.00000000 27.1881853 0.13747736 0.00000000 9.5091567 0.36649929 0.00000000 3.4170517 0.48750990 0.00000000 1.1479590 0.00000000 0.27657943 a 35 $ BROMINE (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 113286.3877600 0.00142830 0.00000000 0.00000000 0.00000000 0.00000000 17009.6263030 0.01095042 0.00000000 0.00000000 0.00000000 0.00000000 3870.1842567 0.05442101 0.00000000 0.00000000 0.00000000 0.00000000 1093.0357227 0.19047908 0.00000000 0.00000000 0.00000000 0.00000000 356.3972180 0.39024643 0.00000000 0.00000000 0.00000000 0.00000000 123.1253964 0.30814433 0.00000000 0.00000000 0.00000000 0.00000000 236.7408401 0.00000000 -0.11228066 0.00000000 0.00000000 0.00000000 28.4686611 0.00000000 0.64775962 0.00000000 0.00000000 0.00000000 11.8834437 0.00000000 0.44235576 0.00000000 0.00000000 0.00000000 21.2696333 0.00000000 0.00000000 -0.22642576 0.00000000 0.00000000 3.6129227 0.00000000 0.00000000 0.73823712 0.00000000 0.00000000 1.6626649 0.00000000 0.00000000 0.42683869 0.00000000 0.00000000 0.3482379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1301903 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1560.2801881 0.00871667 0.00000000 0.00000000 0.00000000 368.4785920 0.06624364 0.00000000 0.00000000 0.00000000 117.2297885 0.26495610 0.00000000 0.00000000 0.00000000 42.6489092 0.53839161 0.00000000 0.00000000 0.00000000 16.0872251 0.36579388 0.00000000 0.00000000 0.00000000 8.6352810 0.00000000 0.34248787 0.00000000 0.00000000 3.5613666 0.00000000 0.57500678 0.00000000 0.00000000 1.5292627 0.00000000 0.24330394 0.00000000 0.00000000 0.5306429 0.00000000 0.00000000 1.00000000 0.00000000 0.1570276 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 104.8551864 0.02265015 0.00000000 30.2811437 0.13455483 0.00000000 10.6513943 0.36474455 0.00000000 3.8699456 0.49044587 0.00000000 1.3240877 0.00000000 0.27137289 a 36 $ KRYPTON (14s,10p,5d) -> [5s,4p,2d] $ S-TYPE FUNCTIONS 14 5 0 120165.6487500 0.00142942 0.00000000 0.00000000 0.00000000 0.00000000 18042.5001690 0.01095960 0.00000000 0.00000000 0.00000000 0.00000000 4105.1800388 0.05447965 0.00000000 0.00000000 0.00000000 0.00000000 1159.4447248 0.19081239 0.00000000 0.00000000 0.00000000 0.00000000 378.1381035 0.39140446 0.00000000 0.00000000 0.00000000 0.00000000 130.6761005 0.31007347 0.00000000 0.00000000 0.00000000 0.00000000 250.9637335 0.00000000 -0.11258604 0.00000000 0.00000000 0.00000000 30.2659304 0.00000000 0.64816323 0.00000000 0.00000000 0.00000000 12.6681108 0.00000000 0.44240239 0.00000000 0.00000000 0.00000000 22.6979401 0.00000000 0.00000000 -0.22391965 0.00000000 0.00000000 3.8673017 0.00000000 0.00000000 0.74060953 0.00000000 0.00000000 1.8013707 0.00000000 0.00000000 0.40803658 0.00000000 0.00000000 0.4030864 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1517053 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 4 0 1668.5736623 0.00862150 0.00000000 0.00000000 0.00000000 394.1386280 0.06566551 0.00000000 0.00000000 0.00000000 125.4664485 0.26366577 0.00000000 0.00000000 0.00000000 45.7049927 0.53867659 0.00000000 0.00000000 0.00000000 17.2701332 0.36865168 0.00000000 0.00000000 0.00000000 9.2699488 0.00000000 0.34346189 0.00000000 0.00000000 3.8364618 0.00000000 0.57784776 0.00000000 0.00000000 1.6467163 0.00000000 0.23075615 0.00000000 0.00000000 0.6147969 0.00000000 0.00000000 1.00000000 0.00000000 0.1831947 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 2 0 115.5586860 0.02194549 0.00000000 33.4779859 0.13211213 0.00000000 11.8344502 0.36333307 0.00000000 4.3408255 0.49300484 0.00000000 1.5079273 0.00000000 0.26676859 $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $Zn Ga Ge As Se Br Kr ergo-3.8/basis/Huz-IV0000755000175000017500000004035713427502153011365 00000000000000$Basis = Huz-IV $Elements supported $H C N O F P S $ $ REFERENCE $ a 1 $ HYDROGEN (6s,3p,1d) -> [5s,3p,1d] $ S-TYPE FUNCTIONS 6 5 0 68.160000 0.00255 0.00000000 0.00000000 0.00000000 0.00000000 10.246500 0.01938000 0.00000000 0.00000000 0.00000000 0.00000000 2.346480 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.673320 0.00000 0.00000000 1.00000000 0.00000000 0.00000000 0.224660 0.00000 0.00000000 0.00000000 1.00000000 0.00000000 0.08221700 0.00000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 1.60 1.0 0.0 0.000000000 0.40 0.0 1.0 0.000000000 0.10 0.0 0.0 1.000000000 $ D-TYPE FUNCTIONS 1 1 0 0.65 1.000000000 a 6 $ CARBON (11s,7p,3d,1f) -> [8s,7p,3d,1f] $ S-TYPE FUNCTIONS 11 8 0 16371.07400000 0.000226418 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 2426.99250000 0.001784468 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 544.54418000 0.009490157 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 150.80487000 0.039660515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 47.70814300 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 16.45724100 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 6.08455780 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 2.38246310 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.66198660 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.24698997 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.09498730 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 $ P-TYPE FUNCTIONS 7 7 0 40.79042300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.50346330 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.94083570 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.07511150 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.42670240 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.17481926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07113054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.2 1.0 0.0 0.000000000 0.8 0.0 1.0 0.000000000 0.2 0.0 0.0 1.000000000 $ F-TYPE FUNCTIONS 1 1 0 1.0 1.000000000 a 7 $ NITROGEN (11s,7p,3d,1f) -> [8s,7p,3d,1f] $ S-TYPE FUNCTIONS 11 8 0 23274.85700000 0.000215213 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 3468.18300000 0.001692144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 777.98843000 0.008994065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 215.71976000 0.037730386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 68.07803100 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 23.42439700 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 8.66937660 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 3.42175330 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 0.93125652 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.34656886 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.13311530 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 $ P-TYPE FUNCTIONS 7 7 0 60.31724000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.10081100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.38771790 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.60827170 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.63885442 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.26035829 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10396545 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.20000000 1.00000000 0.00000000 0.00000000 0.80000000 0.00000000 1.00000000 0.00000000 0.20000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (11s,7p,3d,1f) -> [8s,7p,3d,1f] $ S-TYPE FUNCTIONS 11 8 0 30664.50300000 0.000214139 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 4573.20140000 0.001677982 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 1029.55240000 0.008881474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 285.90474000 0.037281336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 90.36965300 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 31.21957800 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 11.60776600 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 4.59275950 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 1.27117160 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.47214017 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.17896534 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 $P-TYPE FUNCTIONS 7 7 0 78.70294300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.40926100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.75308350 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.11071140 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.83712087 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33907630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13226310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.20000000 1.00000000 0.00000000 0.00000000 0.80000000 0.00000000 1.00000000 0.00000000 0.20000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 9 $ FLUORINE (11s,7p,3d,1f) -> [8s,7p,3d,1f] $ S-TYPE FUNCTIONS 11 8 0 37736.00000000 0.000218249 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 5867.07910000 0.001633222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 1332.46790000 0.008681782 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 369.44060000 0.036543393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 116.84300000 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 40.34877000 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000000 14.96627000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000000 5.87592950 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000000 1.65333520 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000000 0.61083583 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000000 0.23328922 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 $ P-TYPE FUNCTIONS 7 7 0 102.26192000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.93838100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.52059140 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.77245660 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.10005140 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.44677512 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17187009 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.20000000 1.00000000 0.00000000 0.00000000 0.80000000 0.00000000 1.00000000 0.00000000 0.20000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,4d,2f) -> [9s,8p,4d,2f] $ S-TYPE FUNCTIONS 12 9 0 77492.39800000 0.00032906 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11605.79400000 0.00255174 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2645.96280000 0.01313011 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 753.97763000 0.05189690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.75403000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.15662300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.22561800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.21115500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.71394850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.78254320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.34271273 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12471095 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 8 0 447.03882000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.29827000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.76738800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.58337900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.69885490 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.75275990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.42209549 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12532092 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 9.60000000 1.00000000 0.00000000 0.00000000 0.00000000 2.40 0.00000000 1.00000000 0.00000000 0.00000000 0.60 0.00000000 0.00000000 1.00000000 0.00000000 0.15 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.50000000 1.0 0.0 0.5 0.00000000 1.0 a 16 $ SULFUR (12s,8p,4d,2f) -> [9s,8p,4d,2f] $ S-TYPE FUNCTIONS 12 9 0 94181.10000000 0.000305571 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13921.80000000 0.002401035 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3168.04000000 0.012354308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 901.84300000 0.049099148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 296.95400000 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.66900000 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.15790000 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.11680000 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.57096000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.14287000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.43438900 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15709300 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 8 0 532.03127000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 126.63701000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.75234800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.14024300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.26069100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.00635500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.51597093 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14946546 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 9.60000000 1.00000000 0.00000000 0.00000000 0.00000000 2.40 0.00000000 1.00000000 0.00000000 0.00000000 0.60 0.00000000 0.00000000 1.00000000 0.00000000 0.15 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.50000000 1.0 0.000000000 0.5 0.00000000 1.000000000 ergo-3.8/basis/cc-pVQZdenfit0000644000175000017500000002773313427502153012720 00000000000000$jkbas cc-pVQZaux $ $ REFERENCE turbomole webpage: ftp://ftp.chemie.uni-karlsruhe.de/pub/jkbasen a 1 $ HYDROGEN $ h (4s3p3d2f1g) / [4s3p3d2f1g] {1111/111/111/11/1} $ 1 s 4 0 0 9.5302493327 1.0000000000 1.9174506246 1.0000000000 0.68424049142 1.0000000000 0.28413255710 1.0000000000 $ 1 p 3 0 0 2.9133232035 1.0000000000 1.2621205398 1.0000000000 0.50199775874 1.0000000000 $ 1 d 3 0 0 2.8832083931 1.0 1.2801701725 1.0 0.52511317770 1.0 $ 1 f 2 0 0 2.7489448439 1.0 1.1900885456 1.0 $ 1 g 1 0 0 1.4752662714 1.0 a 5 $ BORON $ b (10s7p5d3f2g1h) / [10s7p5d3f2g1h] {1111111111/1111111/11111/111/11/1} $ 1 s 10 0 0 441.88913157 1.0 92.069629785 1.0 29.978448517 1.0 11.426330790 1.0 4.3808722439 1.0 2.0594033542 1.0 0.90115717578 1.0 0.52455288939 1.0 0.24634725959 1.0 0.12085805961 1.0 $ 1 p 7 0 0 229.95115195 1.0 36.381694756 1.0 12.119796695 1.0 3.8441129406 1.0 1.1002761183 1.0 0.39733117993 1.0 0.13514765422 1.0 $ 1 d 5 0 0 9.3643373880 1.0 3.1035657986 1.0 1.2006835120 1.0 0.40829624602 1.0 0.13188304180 1.0 $ 1 f 3 0 0 1.17928500000000000000 1.0 .47128500000000000000 1.0 .21428500000000000000 1.0 $ 1 g 2 0 0 .95128500000000000000 1.0 .38028500000000000000 1.0 $ 1 h 1 0 0 .74228500000000000000 1.0 a 6 $ CARBON $ c (10s7p5d3f2g1h) / [10s7p5d3f2g1h] {1111111111/1111111/11111/111/11/1} $ 1 s 10 0 0 1113.9867719 1.0 369.16234180 1.0 121.79275232 1.0 48.127114540 1.0 20.365074004 1.0 8.0883596856 1.0 2.5068656570 1.0 1.2438537380 1.0 0.48449899601 1.0 0.19185160296 1.0 $ 1 p 7 0 0 102.99176249 1.0 28.132594009 1.0 9.8364318173 1.0 3.3490544980 1.0 1.4947618613 1.0 0.57690108899 1.0 0.20320063291 1.0 $ 1 d 5 0 0 10.594068356 1.0 3.5997195366 1.0 1.3355691094 1.0 0.51949764954 1.0 0.19954125200 1.0 $ 1 f 3 0 0 1.95390000000000000000 1.0 .75490000000000000000 1.0 .33390000000000000000 1.0 $ 1 g 2 0 0 1.52490000000000000000 1.0 .59090000000000000000 1.0 $ 1 h 1 0 0 1.11690000000000000000 1.0 a 7 $ NITROGEN $ n (10s7p5d3f2g1h) / [10s7p5d3f2g1h] {1111111111/1111111/11111/111/11/1} $ 1 s 10 0 0 1102.8622453 1.0 370.98041153 1.0 136.73555938 1.0 50.755871924 1.0 20.535656095 1.0 7.8318737184 1.0 3.4784063855 1.0 1.4552856603 1.0 0.63068989071 1.0 0.27276596483 1.0 $ 1 p 7 0 0 93.540954073 1.0 29.524019527 1.0 10.917502987 1.0 4.3449288991 1.0 1.8216912640 1.0 0.75792424494 1.0 0.28241469033 1.0 $ 1 d 5 0 0 16.419378926 1.0 5.0104049385 1.0 1.9793971884 1.0 0.78495771518 1.0 0.28954065963 1.0 $ 1 f 3 0 0 2.98600000000000000000 1.0 1.11700000000000000000 1.0 .48400000000000000000 1.0 $ 1 g 2 0 0 2.17600000000000000000 1.0 .83400000000000000000 1.0 $ 1 h 1 0 0 1.57600000000000000000 1.0 a 8 $ OXYGEN $ o (10s7p5d3f2g1h) / [10s7p5d3f2g1h] {1111111111/1111111/11111/111/11/1} $ 1 s 10 0 0 1517.8667506 1.0 489.67952008 1.0 176.72118665 1.0 63.792233137 1.0 25.366499130 1.0 9.9135491200 1.0 4.4645306584 1.0 1.8017743661 1.0 0.80789710965 1.0 0.33864326862 1.0 $ 1 p 7 0 0 120.16030921 1.0 34.409622474 1.0 12.581148610 1.0 5.0663824249 1.0 2.0346927092 1.0 0.86092967212 1.0 0.36681356726 1.0 $ 1 d 5 0 0 19.043062805 1.0 5.8060381104 1.0 2.1891841580 1.0 0.87794613558 1.0 0.35623646700 1.0 $ 1 f 3 0 0 3.96585000000000000000 1.0 1.49085000000000000000 1.0 .63485000000000000000 1.0 $ 1 g 2 0 0 2.85685000000000000000 1.0 1.04985000000000000000 1.0 $ 1 h 1 0 0 2.03685000000000000000 1.0 a 9 $ FLUORINE $ f (10s7p5d3f2g1h) / [10s7p5d3f2g1h] {1111111111/1111111/11111/111/11/1} $ 1 s 10 0 0 1885.0661216 1.0 623.75582297 1.0 227.92405029 1.0 82.184178773 1.0 32.628937583 1.0 12.783279578 1.0 5.6589257943 1.0 2.3208306681 1.0 1.0191520908 1.0 0.42196699118 1.0 $ 1 p 7 0 0 153.72069768 1.0 45.390450866 1.0 16.785845772 1.0 6.7293857800 1.0 2.6694607033 1.0 1.1049787101 1.0 0.45727703601 1.0 $ 1 d 5 0 0 24.869685349 1.0 7.5554441579 1.0 2.8268499237 1.0 1.1123341279 1.0 0.43877754231 1.0 $ 1 f 3 0 0 5.25415000000000000000 1.0 1.96515000000000000000 1.0 .82615000000000000000 1.0 $ 1 g 2 0 0 3.80215000000000000000 1.0 1.38815000000000000000 1.0 $ 1 h 1 0 0 2.61615000000000000000 1.0 a 13 $ ALUMINIUM $ al (13s11p9d) / [13s11p9d] {1111111111111/11111111111/111111111} $ S-TYPE FUNCTIONS 13 0 0 3155.1928168 1.0 804.81824843 1.0 278.28716279 1.0 106.73947034 1.0 44.726054551 1.0 19.985981625 1.0 8.2139836406 1.0 4.1826731629 1.0 2.0606294398 1.0 1.1394540102 1.0 0.35321611272 1.0 0.21512052497 1.0 0.091001117213 1.0 $ P-TYPE FUNCTIONS 11 0 0 472.16397028 1.0 132.20329132 1.0 50.460166539 1.0 21.131124313 1.0 10.457955077 1.0 4.9925589436 1.0 2.4609220820 1.0 1.0708266153 1.0 0.41862242427 1.0 0.24418454353 1.0 0.11824752523 1.0 $ D-TYPE FUNCTIONS 9 0 0 95.374390967 1.0 31.137715102 1.0 13.032465301 1.0 6.0372010623 1.0 2.9357329960 1.0 1.4175558590 1.0 0.53387157197 1.0 0.25545669081 1.0 0.10843455615 1.0 $ F-TYPE FUNCTIONS 4 0 0 1.371889973133925 1.0 .1254500000000000 1.0 .2440500000000000 1.0 .5390500000000000 1.0 $ G-TYPE FUNCTIONS 2 0 0 .1990500000000000 1.0 .4460500000000000 1.0 $ H-TYPE FUNCTIONS 1 0 0 .4020500000000000 1.0 a 14 $ SILICON $ si (13s11p9d4f2g1h) / [13s11p9d4f2g1h] {1111111111111/11111111111/111111111/1111/11/1} $ 1 s 13 0 0 3966.7823006 1.0 913.65240130 1.0 309.47572532 1.0 121.48371896 1.0 51.949842541 1.0 22.531415259 1.0 8.6118544488 1.0 4.0353794583 1.0 1.5605354258 1.0 0.82658343937 1.0 0.48403471116 1.0 0.28757870174 1.0 0.13188187610 1.0 $ 1 p 11 0 0 629.30680737 1.0 255.71500914 1.0 109.29630664 1.0 45.943769765 1.0 19.784226943 1.0 9.7746090299 1.0 4.6426781657 1.0 2.0449974109 1.0 0.82208144153 1.0 0.40978741460 1.0 0.18451465956 1.0 $ 1 d 9 0 0 181.67344614 1.0 59.654414923 1.0 25.353983605 1.0 11.718973530 1.0 5.4455778078 1.0 2.4659440013 1.0 1.0365292729 1.0 0.41097001308 1.0 0.16950067844 1.0 $ 1 f 4 0 0 1.9560745621690000000 1.0 .18397000000000000000 1.0 .36597000000000000000 1.0 .82397000000000000000 1.0 $ 1 g 2 0 0 .27597000000000000000 1.0 .60497000000000000000 1.0 $ 1 h 1 0 0 .52497000000000000000 1.0 a 15 $ PHOSPHORUS $ p (13s11p9d4f2g1h) / [13s11p9d4f2g1h] {1111111111111/11111111111/111111111/1111/11/1} $ 1 s 13 0 0 5107.3657113 1.0 1086.7632676 1.0 350.63674043 1.0 136.65708750 1.0 58.992208540 1.0 25.652124180 1.0 9.8584341771 1.0 4.6827641188 1.0 1.9275606994 1.0 1.0059954069 1.0 0.58812473497 1.0 0.34131983819 1.0 0.18002999045 1.0 $ 1 p 11 0 0 575.56255465 1.0 162.64036130 1.0 62.433891596 1.0 26.387393492 1.0 13.077885117 1.0 6.2324334253 1.0 2.6964171970 1.0 1.5942218913 1.0 0.88999472624 1.0 0.48955078641 1.0 0.23083290253 1.0 $ 1 d 9 0 0 202.19451071 1.0 60.141584369 1.0 24.116762870 1.0 11.029586263 1.0 5.3635229003 1.0 2.6589552243 1.0 1.1768422272 1.0 0.49537300028 1.0 0.21042978214 1.0 $ 1 f 4 0 0 2.6399317553 1.0 .25014500000000000000 1.0 .49814500000000000000 1.0 1.12114500000000000000 1.0 $ 1 g 2 0 0 .36514500000000000000 1.0 .78814500000000000000 1.0 $ 1 h 1 0 0 .68214500000000000000 1.0 a 16 $ SULFUR $ s (13s11p9d4f2g1h) / [13s11p9d4f2g1h] {1111111111111/11111111111/111111111/1111/11/1} $ 1 s 13 0 0 6402.4580816 1.0 1704.9249408 1.0 598.09038904 1.0 225.90920364 1.0 94.426261909 1.0 37.222420840 1.0 18.259106532 1.0 8.7937857291 1.0 4.4619424717 1.0 2.2735987703 1.0 0.78075394724 1.0 0.48191153763 1.0 0.21573555055 1.0 $ 1 p 11 0 0 796.16481618 1.0 226.17928266 1.0 85.598645757 1.0 36.268978384 1.0 16.325207000 1.0 7.6145421568 1.0 3.3388129956 1.0 1.8665221526 1.0 0.94025159837 1.0 0.51521255747 1.0 0.26318380469 1.0 $ 1 d 9 0 0 190.55658672 1.0 60.346801430 1.0 25.141967063 1.0 12.146768196 1.0 6.2993488132 1.0 3.0706106656 1.0 1.2911977798 1.0 0.56678602865 1.0 0.24192419172 1.0 $ 1 f 4 0 0 3.3096133 1.0 .30667000000000000000 1.0 .60767000000000000000 1.0 1.35367000000000000000 1.0 $ 1 g 2 0 0 .43867000000000000000 1.0 .97267000000000000000 1.0 $ 1 h 1 0 0 .78667000000000000000 1.0 a 17 $CHLORINE $ cl (13s11p9d4f2g1h) / [13s11p9d4f2g1h] {1111111111111/11111111111/111111111/1111/11/1} $ 1 s 13 0 0 7082.7970581 1.0 2109.3095076 1.0 768.41281873 1.0 284.79255416 1.0 116.55331731 1.0 46.394820985 1.0 21.956303390 1.0 9.9930272138 1.0 4.7199459556 1.0 2.6573396159 1.0 1.0813481129 1.0 0.53154679199 1.0 0.23367039059 1.0 $ 1 p 11 0 0 973.73528509 1.0 278.99109347 1.0 105.88644516 1.0 45.231846876 1.0 20.289166152 1.0 9.5829383791 1.0 4.4641678563 1.0 2.3625612120 1.0 1.1491964243 1.0 0.60310217244 1.0 0.30590911334 1.0 $ 1 d 9 0 0 204.38030063 1.0 63.693893315 1.0 25.726668979 1.0 11.602467273 1.0 5.4574541509 1.0 2.8838397619 1.0 1.3394023625 1.0 0.61649222177 1.0 0.27470143212 1.0 $ 1 f 4 0 0 4.2040664 1.0 .37855000000000000000 1.0 .75255000000000000000 1.0 1.67555000000000000000 1.0 $ 1 g 2 0 0 .54755000000000000000 1.0 1.21355000000000000000 1.0 $ 1 h 1 0 0 .95155000000000000000 1.0 ergo-3.8/basis/Turbomole-TZV0000644000175000017500000021342013427502153012722 00000000000000$ Basis = Turbomole-TZV $ $ Supported Elements $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 a 3 $ LITHIUM (11s) -> [5s] $ S-TYPE FUNCTIONS 11 5 0 6269.26280100 0.00020541 0.00000000 0.00000000 0.00000000 0.00000000 940.31612430 0.00159166 0.00000000 0.00000000 0.00000000 0.00000000 214.22107530 0.00828698 0.00000000 0.00000000 0.00000000 0.00000000 60.75984018 0.03385637 0.00000000 0.00000000 0.00000000 0.00000000 19.91515203 0.11103226 0.00000000 0.00000000 0.00000000 0.00000000 7.31715098 0.27449383 0.00000000 0.00000000 0.00000000 0.00000000 2.97246742 0.00000000 0.23792456 0.00000000 0.00000000 0.00000000 1.26398523 0.00000000 0.30765412 0.00000000 0.00000000 0.00000000 0.51427490 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07703089 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02893890 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (11s) -> [5s] $ S-TYPE FUNCTIONS 11 5 0 4700.23656300 0.00023584 0.00000000 0.00000000 0.00000000 0.00000000 704.82845620 0.00182438 0.00000000 0.00000000 0.00000000 0.00000000 160.43110480 0.00939661 0.00000000 0.00000000 0.00000000 0.00000000 45.42534734 0.03690892 0.00000000 0.00000000 0.00000000 0.00000000 14.79833412 0.10897561 0.00000000 0.00000000 0.00000000 0.00000000 5.35124525 0.21694285 0.00000000 0.00000000 0.00000000 0.00000000 2.15420448 0.00000000 0.44695409 0.00000000 0.00000000 0.00000000 0.93363744 0.00000000 0.20866986 0.00000000 0.00000000 0.00000000 0.18791433 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.74648268 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265048 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 8564.86606900 0.00022837 0.00000000 0.00000000 0.00000000 0.00000000 1284.15162600 0.00176826 0.00000000 0.00000000 0.00000000 0.00000000 292.27871600 0.00914071 0.00000000 0.00000000 0.00000000 0.00000000 82.77546918 0.03634264 0.00000000 0.00000000 0.00000000 0.00000000 27.01793927 0.11063458 0.00000000 0.00000000 0.00000000 0.00000000 9.81496197 0.23367344 0.00000000 0.00000000 0.00000000 0.00000000 3.93185591 0.00000000 0.41818778 0.00000000 0.00000000 0.00000000 1.65955997 0.00000000 0.22325474 0.00000000 0.00000000 0.00000000 0.35762965 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14246278 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06056059 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.45387580 0.00502656 0.00000000 0.00000000 5.10450583 0.03280174 0.00000000 0.00000000 1.49860813 0.13151231 0.00000000 0.00000000 0.50927831 0.33197168 0.00000000 0.00000000 0.18147078 0.00000000 1.00000000 0.00000000 0.06462189 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 13575.34968 0.00022246 0.00000000 0.00000000 0.00000000 0.00000000 2035.23336800 0.00172327 0.00000000 0.00000000 0.00000000 0.00000000 463.22562360 0.00892557 0.00000000 0.00000000 0.00000000 0.00000000 131.20019600 0.03572798 0.00000000 0.00000000 0.00000000 0.00000000 42.85301589 0.11076260 0.00000000 0.00000000 0.00000000 0.00000000 15.58418577 0.24295628 0.00000000 0.00000000 0.00000000 0.00000000 6.20671385 0.00000000 0.41440263 0.00000000 0.00000000 0.00000000 2.57648965 0.00000000 0.23744969 0.00000000 0.00000000 0.00000000 0.57696339 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22972831 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09516444 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.69723224 0.00533337 0.00000000 0.00000000 7.95826228 0.03586411 0.00000000 0.00000000 2.37808269 0.14215873 0.00000000 0.00000000 0.81433208 0.34270472 0.00000000 0.00000000 0.28887547 0.00000000 1.00000000 0.00000000 0.10056824 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 19730.80065 0.00021888 0.00000000 0.00000000 0.00000000 0.00000000 2957.89587500 0.00169607 0.00000000 0.00000000 0.00000000 0.00000000 673.22133600 0.00879546 0.00000000 0.00000000 0.00000000 0.00000000 190.68249490 0.03535938 0.00000000 0.00000000 0.00000000 0.00000000 62.29544190 0.11095789 0.00000000 0.00000000 0.00000000 0.00000000 22.65416118 0.24982973 0.00000000 0.00000000 0.00000000 0.00000000 8.97914774 0.00000000 0.40623896 0.00000000 0.00000000 0.00000000 3.68630024 0.00000000 0.24338217 0.00000000 0.00000000 0.00000000 0.84660077 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33647134 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13647654 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.20038051 0.00555524 0.00000000 0.00000000 11.34679054 0.03805238 0.00000000 0.00000000 3.42739724 0.14953671 0.00000000 0.00000000 1.17855251 0.34949305 0.00000000 0.00000000 0.41642205 0.00000000 1.00000000 0.00000000 0.14260826 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 27032.38263 0.00021726 0.00000000 0.00000000 0.00000000 0.00000000 4052.38713900 0.00168387 0.00000000 0.00000000 0.00000000 0.00000000 922.32722710 0.00873956 0.00000000 0.00000000 0.00000000 0.00000000 261.24070990 0.03523997 0.00000000 0.00000000 0.00000000 0.00000000 85.35464135 0.11153519 0.00000000 0.00000000 0.00000000 0.00000000 31.03503524 0.25588954 0.00000000 0.00000000 0.00000000 0.00000000 12.26086073 0.00000000 0.39768731 0.00000000 0.00000000 0.00000000 4.99870760 0.00000000 0.24627849 0.00000000 0.00000000 0.00000000 1.17031082 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.46474741 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.18504536 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.27495480 0.00606851 0.00000000 0.00000000 14.62704938 0.04191258 0.00000000 0.00000000 4.45012235 0.16153841 0.00000000 0.00000000 1.52757996 0.35706951 0.00000000 0.00000000 0.52935118 0.00000000 1.00000000 0.00000000 0.17478421 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 35479.10044 0.00021545 0.00000000 0.00000000 0.00000000 0.00000000 5318.47289800 0.00167007 0.00000000 0.00000000 0.00000000 0.00000000 1210.48109800 0.00867332 0.00000000 0.00000000 0.00000000 0.00000000 342.85518140 0.03504993 0.00000000 0.00000000 0.00000000 0.00000000 112.01943180 0.11165320 0.00000000 0.00000000 0.00000000 0.00000000 40.71474025 0.25988507 0.00000000 0.00000000 0.00000000 0.00000000 16.03967811 0.00000000 0.39422967 0.00000000 0.00000000 0.00000000 6.50381867 0.00000000 0.24998239 0.00000000 0.00000000 0.00000000 1.54404775 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.61223453 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.24027980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.23390048 0.00636860 0.00000000 0.00000000 18.59401074 0.04430314 0.00000000 0.00000000 5.68679026 0.16867249 0.00000000 0.00000000 1.95110063 0.36166346 0.00000000 0.00000000 0.66970211 0.00000000 1.00000000 0.00000000 0.21651300 0.00000000 0.00000000 1.00000000 a 10 $ NEON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 45069.46402 0.00021687 0.00000000 0.00000000 0.00000000 0.00000000 6755.97686600 0.00168127 0.00000000 0.00000000 0.00000000 0.00000000 1537.65028600 0.00873561 0.00000000 0.00000000 0.00000000 0.00000000 435.51697670 0.03536127 0.00000000 0.00000000 0.00000000 0.00000000 142.28655640 0.11321521 0.00000000 0.00000000 0.00000000 0.00000000 51.69215380 0.26654653 0.00000000 0.00000000 0.00000000 0.00000000 20.31587049 0.00000000 0.39631960 0.00000000 0.00000000 0.00000000 8.20219426 0.00000000 0.25582811 0.00000000 0.00000000 0.00000000 1.96812763 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.77904756 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.30229502 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.78299603 0.00655692 0.00000000 0.00000000 23.17612410 0.04588801 0.00000000 0.00000000 7.11639459 0.17331288 0.00000000 0.00000000 2.44187114 0.36475268 0.00000000 0.00000000 0.83389606 0.00000000 1.00000000 0.00000000 0.26607311 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (14s,6p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 26041.10993 0.00061806 0.00000000 0.00000000 0.00000000 0.00000000 3906.12685500 0.00477486 0.00000000 0.00000000 0.00000000 0.00000000 888.97454990 0.02447168 0.00000000 0.00000000 0.00000000 0.00000000 251.45497960 0.09475539 0.00000000 0.00000000 0.00000000 0.00000000 81.65014351 0.26867497 0.00000000 0.00000000 0.00000000 0.00000000 28.90415840 0.47925475 0.00000000 0.00000000 0.00000000 0.00000000 10.62578293 0.33248591 0.00000000 0.00000000 0.00000000 0.00000000 53.76941018 0.00000000 0.01952773 0.00000000 0.00000000 0.00000000 16.30824302 0.00000000 0.09264801 0.00000000 0.00000000 0.00000000 2.37303841 0.00000000 -0.39938670 0.00000000 0.00000000 0.00000000 0.95730773 0.00000000 0.00000000 1.64285954 0.00000000 0.00000000 0.40806461 0.00000000 0.00000000 0.55692597 0.00000000 0.00000000 0.04996758 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01926862 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 138.07979990 0.00579519 0.00000000 32.23270039 0.04162085 0.00000000 9.98160754 0.16281917 0.00000000 3.48220339 0.36011785 0.00000000 1.22991346 0.44858980 0.00000000 0.41743959 0.00000000 1.00000000 a 12 $ MAGNESIUM (14s,6p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 31438.34955 0.00060912 0.00000000 0.00000000 0.00000000 0.00000000 4715.51533500 0.00470662 0.00000000 0.00000000 0.00000000 0.00000000 1073.16292500 0.02413582 0.00000000 0.00000000 0.00000000 0.00000000 303.57238770 0.09362896 0.00000000 0.00000000 0.00000000 0.00000000 98.62625104 0.26646742 0.00000000 0.00000000 0.00000000 0.00000000 34.94380842 0.47890930 0.00000000 0.00000000 0.00000000 0.00000000 12.85978520 0.33698490 0.00000000 0.00000000 0.00000000 0.00000000 64.87691300 0.00000000 0.01918089 0.00000000 0.00000000 0.00000000 19.72552078 0.00000000 0.09091370 0.00000000 0.00000000 0.00000000 2.89518043 0.00000000 -0.39563756 0.00000000 0.00000000 0.00000000 1.19604547 0.00000000 0.00000000 1.68276034 0.00000000 0.00000000 0.54329451 0.00000000 0.00000000 0.52141092 0.00000000 0.00000000 0.10099104 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03686573 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 179.87189610 0.00537995 0.00000000 42.12006938 0.03931801 0.00000000 13.12050303 0.15740129 0.00000000 4.62575036 0.35919094 0.00000000 1.66952110 0.45533379 0.00000000 0.58551012 0.00000000 1.00000000 a 13 $ ALUMINUM (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 37792.55077 0.00057048 0.00000000 0.00000000 0.00000000 0.00000000 5668.06821700 0.00440930 0.00000000 0.00000000 0.00000000 0.00000000 1289.85828400 0.02263097 0.00000000 0.00000000 0.00000000 0.00000000 364.86596030 0.08802564 0.00000000 0.00000000 0.00000000 0.00000000 118.57631510 0.25223702 0.00000000 0.00000000 0.00000000 0.00000000 42.02486760 0.45960547 0.00000000 0.00000000 0.00000000 0.00000000 15.49950163 0.33277886 0.00000000 0.00000000 0.00000000 0.00000000 75.20802660 0.00000000 0.01925056 0.00000000 0.00000000 0.00000000 23.03140897 0.00000000 0.08790674 0.00000000 0.00000000 0.00000000 3.63487976 0.00000000 -0.34246705 0.00000000 0.00000000 0.00000000 1.60650500 0.00000000 0.00000000 1.51062661 0.00000000 0.00000000 0.76103395 0.00000000 0.00000000 0.58071016 0.00000000 0.00000000 0.16556709 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06004158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 452.52303190 0.00231108 0.00000000 0.00000000 0.00000000 107.08195050 0.01856864 0.00000000 0.00000000 0.00000000 34.13102125 0.08721624 0.00000000 0.00000000 0.00000000 12.58703743 0.26902102 0.00000000 0.00000000 0.00000000 4.98119197 0.52128324 0.00000000 0.00000000 0.00000000 2.00703509 0.60271687 0.00000000 0.00000000 0.00000000 0.80083714 0.00000000 1.00000000 0.00000000 0.00000000 0.20178927 0.00000000 0.00000000 1.00000000 0.00000000 0.05789555 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 44773.35808 0.00055915 0.00000000 0.00000000 0.00000000 0.00000000 6717.19921000 0.00432060 0.00000000 0.00000000 0.00000000 0.00000000 1528.89603200 0.02218710 0.00000000 0.00000000 0.00000000 0.00000000 432.54746590 0.08648925 0.00000000 0.00000000 0.00000000 0.00000000 140.61505230 0.24939890 0.00000000 0.00000000 0.00000000 0.00000000 49.85763672 0.46017197 0.00000000 0.00000000 0.00000000 0.00000000 18.43497489 0.34250237 0.00000000 0.00000000 0.00000000 0.00000000 86.53388611 0.00000000 0.02130006 0.00000000 0.00000000 0.00000000 26.62460685 0.00000000 0.09467614 0.00000000 0.00000000 0.00000000 4.49530572 0.00000000 -0.32616265 0.00000000 0.00000000 0.00000000 2.10350457 0.00000000 0.00000000 1.39808039 0.00000000 0.00000000 1.01060949 0.00000000 0.00000000 0.63865787 0.00000000 0.00000000 0.23701751 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08570341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 394.47503630 0.00262857 0.00000000 0.00000000 0.00000000 93.13768310 0.02055626 0.00000000 0.00000000 0.00000000 29.51960874 0.09207026 0.00000000 0.00000000 0.00000000 10.78166379 0.25565890 0.00000000 0.00000000 0.00000000 4.16265748 0.42111707 0.00000000 0.00000000 0.00000000 1.62479730 0.34401746 0.00000000 0.00000000 0.00000000 0.54306660 0.00000000 1.00000000 0.00000000 0.00000000 0.20582074 0.00000000 0.00000000 1.00000000 0.00000000 0.07005349 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 52426.99923 0.00055207 0.00000000 0.00000000 0.00000000 0.00000000 7863.26605500 0.00426786 0.00000000 0.00000000 0.00000000 0.00000000 1789.52273300 0.02193153 0.00000000 0.00000000 0.00000000 0.00000000 506.27300160 0.08566717 0.00000000 0.00000000 0.00000000 0.00000000 164.60698550 0.24840687 0.00000000 0.00000000 0.00000000 0.00000000 58.39191872 0.46336754 0.00000000 0.00000000 0.00000000 0.00000000 21.64366320 0.35350558 0.00000000 0.00000000 0.00000000 0.00000000 99.01383762 0.00000000 0.02189568 0.00000000 0.00000000 0.00000000 30.55043982 0.00000000 0.09565047 0.00000000 0.00000000 0.00000000 5.45370877 0.00000000 -0.29454270 0.00000000 0.00000000 0.00000000 2.65033626 0.00000000 0.00000000 1.32943812 0.00000000 0.00000000 1.27266889 0.00000000 0.00000000 0.66109396 0.00000000 0.00000000 0.31645005 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11417467 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 472.27219250 0.00257106 0.00000000 0.00000000 0.00000000 111.58882760 0.02025030 0.00000000 0.00000000 0.00000000 35.44593642 0.09158072 0.00000000 0.00000000 0.00000000 12.99077688 0.25749454 0.00000000 0.00000000 0.00000000 5.04862217 0.42862900 0.00000000 0.00000000 0.00000000 1.99340496 0.34359818 0.00000000 0.00000000 0.00000000 0.66527284 0.00000000 1.00000000 0.00000000 0.00000000 0.25516832 0.00000000 0.00000000 1.00000000 0.00000000 0.09035776 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 60700.92810 0.00054696 0.00000000 0.00000000 0.00000000 0.00000000 9102.61068500 0.00422972 0.00000000 0.00000000 0.00000000 0.00000000 2071.41660100 0.02174782 0.00000000 0.00000000 0.00000000 0.00000000 586.02476820 0.08510005 0.00000000 0.00000000 0.00000000 0.00000000 190.55395020 0.24799128 0.00000000 0.00000000 0.00000000 0.00000000 67.63038426 0.46703640 0.00000000 0.00000000 0.00000000 0.00000000 25.12730691 0.36434588 0.00000000 0.00000000 0.00000000 0.00000000 112.57463010 0.00000000 0.02167004 0.00000000 0.00000000 0.00000000 34.79555422 0.00000000 0.09360230 0.00000000 0.00000000 0.00000000 6.51155562 0.00000000 -0.26068001 0.00000000 0.00000000 0.00000000 3.23990323 0.00000000 0.00000000 1.28420894 0.00000000 0.00000000 1.54771609 0.00000000 0.00000000 0.66036417 0.00000000 0.00000000 0.40541030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14550651 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 564.36716030 0.00247968 0.00000000 0.00000000 0.00000000 133.42624380 0.01967793 0.00000000 0.00000000 0.00000000 42.46827119 0.08998001 0.00000000 0.00000000 0.00000000 15.61652758 0.25705881 0.00000000 0.00000000 0.00000000 6.10939885 0.43515167 0.00000000 0.00000000 0.00000000 2.44041602 0.34883241 0.00000000 0.00000000 0.00000000 0.83882201 0.00000000 1.00000000 0.00000000 0.00000000 0.31288747 0.00000000 0.00000000 1.00000000 0.00000000 0.10770109 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 69507.99094 0.00054315 0.00000000 0.00000000 0.00000000 0.00000000 10426.15688 0.00419905 0.00000000 0.00000000 0.00000000 0.00000000 2373.23340600 0.02159214 0.00000000 0.00000000 0.00000000 0.00000000 671.56420070 0.08459885 0.00000000 0.00000000 0.00000000 0.00000000 218.41999790 0.24757250 0.00000000 0.00000000 0.00000000 0.00000000 77.57224971 0.47016930 0.00000000 0.00000000 0.00000000 0.00000000 28.88881528 0.37436371 0.00000000 0.00000000 0.00000000 0.00000000 127.10527180 0.00000000 0.02518217 0.00000000 0.00000000 0.00000000 39.33958296 0.00000000 0.10786112 0.00000000 0.00000000 0.00000000 7.67406800 0.00000000 -0.27408822 0.00000000 0.00000000 0.00000000 3.87456276 0.00000000 0.00000000 1.32138750 0.00000000 0.00000000 1.83858326 0.00000000 0.00000000 0.68636955 0.00000000 0.00000000 0.50229058 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17962723 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 666.50423280 0.00236327 0.00000000 0.00000000 0.00000000 157.64241690 0.01887930 0.00000000 0.00000000 0.00000000 50.26252098 0.08720634 0.00000000 0.00000000 0.00000000 18.53607811 0.25285613 0.00000000 0.00000000 0.00000000 7.29405328 0.43507155 0.00000000 0.00000000 0.00000000 2.94332490 0.35026513 0.00000000 0.00000000 0.00000000 1.04049708 0.00000000 1.00000000 0.00000000 0.00000000 0.38456415 0.00000000 0.00000000 1.00000000 0.00000000 0.13069643 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 79111.42300 0.00051029 0.00000000 0.00000000 0.00000000 0.00000000 11864.74601 0.00394630 0.00000000 0.00000000 0.00000000 0.00000000 2700.16429700 0.02030707 0.00000000 0.00000000 0.00000000 0.00000000 763.95943480 0.07969183 0.00000000 0.00000000 0.00000000 0.00000000 248.45150560 0.23420624 0.00000000 0.00000000 0.00000000 0.00000000 88.28358100 0.44833849 0.00000000 0.00000000 0.00000000 0.00000000 32.94860707 0.36408167 0.00000000 0.00000000 0.00000000 0.00000000 142.55358000 0.00000000 0.02638741 0.00000000 0.00000000 0.00000000 44.16368801 0.00000000 0.11226434 0.00000000 0.00000000 0.00000000 8.95249950 0.00000000 -0.26178922 0.00000000 0.00000000 0.00000000 4.55469209 0.00000000 0.00000000 1.30024850 0.00000000 0.00000000 2.14440790 0.00000000 0.00000000 0.67197237 0.00000000 0.00000000 0.60708777 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21651432 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 776.77542000 0.00220280 0.00000000 0.00000000 0.00000000 183.80107020 0.01769418 0.00000000 0.00000000 0.00000000 58.69400317 0.08243129 0.00000000 0.00000000 0.00000000 21.70159170 0.24207279 0.00000000 0.00000000 0.00000000 8.58214896 0.42263558 0.00000000 0.00000000 0.00000000 3.49226792 0.34151806 0.00000000 0.00000000 0.00000000 1.26374270 0.00000000 1.00000000 0.00000000 0.00000000 0.46607870 0.00000000 0.00000000 1.00000000 0.00000000 0.15766003 0.00000000 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (17s,10p) -> [6s,3p] $ S-TYPE FUNCTIONS 17 6 0 153976.18330 0.00023663 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23082.49767 0.00183429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5253.23447500 0.00953105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1486.95501300 0.03863841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 484.06333730 0.12480769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 173.56653980 0.29278861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.11638146 0.40633426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.33950205 0.20077216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172.87693570 0.00000000 -0.02420096 0.00000000 0.00000000 0.00000000 0.00000000 53.05864906 0.00000000 -0.11553095 0.00000000 0.00000000 0.00000000 0.00000000 7.92127540 0.00000000 0.57455545 0.00000000 0.00000000 0.00000000 0.00000000 3.21088805 0.00000000 0.57023185 0.00000000 0.00000000 0.00000000 0.00000000 4.56620709 0.00000000 0.00000000 -0.22615763 0.00000000 0.00000000 0.00000000 0.70209907 0.00000000 0.00000000 0.75528392 0.00000000 0.00000000 0.00000000 0.28258943 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03580582 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01581921 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 728.18449870 0.00261507 0.00000000 0.00000000 172.13265060 0.02067363 0.00000000 0.00000000 54.82984707 0.09320560 0.00000000 0.00000000 20.16626649 0.25436518 0.00000000 0.00000000 7.86107288 0.39131133 0.00000000 0.00000000 3.11052131 0.22481346 0.00000000 0.00000000 11.75733749 0.00000000 -0.02577729 0.00000000 1.51396174 0.00000000 0.57359429 0.00000000 0.58328592 0.00000000 1.07983200 0.00000000 0.21570478 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (17s,10p) -> [6s,3p] $ S-TYPE FUNCTIONS 17 6 0 172517.32680 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25861.51927 0.00180765 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5885.66186700 0.00939438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1665.97300300 0.03810841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.36718150 0.12331204 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194.57803490 0.29004471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.30359764 0.40587151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.57406259 0.20398411 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.20074660 0.00000000 -0.02441976 0.00000000 0.00000000 0.00000000 0.00000000 58.84029988 0.00000000 -0.11547027 0.00000000 0.00000000 0.00000000 0.00000000 8.96425409 0.00000000 0.56356637 0.00000000 0.00000000 0.00000000 0.00000000 3.68569605 0.00000000 0.56709683 0.00000000 0.00000000 0.00000000 0.00000000 5.24642897 0.00000000 0.00000000 -0.22825334 0.00000000 0.00000000 0.00000000 0.84862622 0.00000000 0.00000000 0.72625219 0.00000000 0.00000000 0.00000000 0.36743301 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06682158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02675973 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 836.97262060 0.00252583 0.00000000 0.00000000 197.93040140 0.02007651 0.00000000 0.00000000 63.13555805 0.09130299 0.00000000 0.00000000 23.28268717 0.25247030 0.00000000 0.00000000 9.11764449 0.39426326 0.00000000 0.00000000 3.63361201 0.23011559 0.00000000 0.00000000 13.49416312 0.00000000 -0.02649502 0.00000000 1.81392598 0.00000000 0.55088108 0.00000000 0.71981826 0.00000000 1.02806166 0.00000000 0.27629577 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 191612.91870 0.00023076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28723.85036 0.00178903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6537.01164900 0.00929904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1850.30971700 0.03773944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 602.38855160 0.12227148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 216.17324770 0.28814821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.71251788 0.40517543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.90870719 0.20566020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.34393230 0.00000000 -0.02452799 0.00000000 0.00000000 0.00000000 0.00000000 65.12892014 0.00000000 -0.11570158 0.00000000 0.00000000 0.00000000 0.00000000 10.03431153 0.00000000 0.55995283 0.00000000 0.00000000 0.00000000 0.00000000 4.15968846 0.00000000 0.56087765 0.00000000 0.00000000 0.00000000 0.00000000 6.00090416 0.00000000 0.00000000 -0.22840494 0.00000000 0.00000000 0.00000000 0.98255784 0.00000000 0.00000000 0.71948970 0.00000000 0.00000000 0.00000000 0.42483193 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07718546 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03014722 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 947.34122820 0.00247372 0.00000000 0.00000000 224.09699730 0.01974297 0.00000000 0.00000000 71.56033488 0.09035715 0.00000000 0.00000000 26.44482449 0.25201602 0.00000000 0.00000000 10.39379829 0.39675536 0.00000000 0.00000000 4.16063046 0.23208625 0.00000000 0.00000000 15.56573714 0.00000000 -0.02712942 0.00000000 2.11215449 0.00000000 0.55109257 0.00000000 0.84184709 0.00000000 1.00906358 0.00000000 0.32297543 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 30.98939099 0.01190284 0.00000000 0.00000000 8.69054651 0.06765586 0.00000000 0.00000000 2.95202563 0.21332540 0.00000000 0.00000000 1.07619108 0.38391076 0.00000000 0.00000000 0.38338915 0.00000000 0.43354716 0.00000000 0.12534686 0.00000000 0.00000000 0.24509264 a 22 $ TITANIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 211575.69030 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31714.94506 0.00180797 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7217.54765400 0.00939843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2042.93942500 0.03815685 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 665.12896210 0.12374757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 238.74942260 0.29208551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.50869100 0.41226801 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.40391921 0.21090534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 232.72624610 0.00000000 -0.02492014 0.00000000 0.00000000 0.00000000 0.00000000 71.79120971 0.00000000 -0.11746490 0.00000000 0.00000000 0.00000000 0.00000000 11.15853462 0.00000000 0.56503342 0.00000000 0.00000000 0.00000000 0.00000000 4.65481354 0.00000000 0.56211102 0.00000000 0.00000000 0.00000000 0.00000000 6.80346292 0.00000000 0.00000000 -0.23011425 0.00000000 0.00000000 0.00000000 1.12010764 0.00000000 0.00000000 0.72103187 0.00000000 0.00000000 0.00000000 0.48080119 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08515727 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265748 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1063.14747300 0.00246908 0.00000000 0.00000000 251.56507060 0.01977335 0.00000000 0.00000000 80.40855485 0.09098798 0.00000000 0.00000000 29.76819327 0.25559900 0.00000000 0.00000000 11.73683056 0.40489387 0.00000000 0.00000000 4.71423752 0.23693403 0.00000000 0.00000000 17.79680370 0.00000000 -0.02787864 0.00000000 2.42726987 0.00000000 0.55672915 0.00000000 0.96823446 0.00000000 1.00554473 0.00000000 0.37056694 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 37.71338472 0.01151384 0.00000000 0.00000000 10.69293118 0.06724634 0.00000000 0.00000000 3.67284470 0.21484208 0.00000000 0.00000000 1.35885903 0.38890893 0.00000000 0.00000000 0.49213295 0.00000000 0.43040835 0.00000000 0.16330521 0.00000000 0.00000000 0.23253305 a 23 $ VANADIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 232340.65060 0.00023072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34828.84117 0.00178882 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7926.54486900 0.00929925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2243.77330500 0.03776146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 730.59322940 0.12255910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 262.32219630 0.28963509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.70403800 0.41004703 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.06478462 0.21113611 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 255.24014970 0.00000000 -0.02445812 0.00000000 0.00000000 0.00000000 0.00000000 78.80464696 0.00000000 -0.11527205 0.00000000 0.00000000 0.00000000 0.00000000 12.34059895 0.00000000 0.55174749 0.00000000 0.00000000 0.00000000 0.00000000 5.17420192 0.00000000 0.54504528 0.00000000 0.00000000 0.00000000 0.00000000 7.65138945 0.00000000 0.00000000 -0.22967638 0.00000000 0.00000000 0.00000000 1.26397599 0.00000000 0.00000000 0.71683769 0.00000000 0.00000000 0.00000000 0.53861762 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09271930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03499806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1184.23691500 0.00244498 0.00000000 0.00000000 280.23075190 0.01964345 0.00000000 0.00000000 89.64362714 0.09079695 0.00000000 0.00000000 33.24241125 0.25650768 0.00000000 0.00000000 13.14451445 0.40815394 0.00000000 0.00000000 5.29485341 0.23860378 0.00000000 0.00000000 20.17558685 0.00000000 -0.02824149 0.00000000 2.76058652 0.00000000 0.55574636 0.00000000 1.10089009 0.00000000 0.99319919 0.00000000 0.42013311 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.86113486 0.01148717 0.00000000 0.00000000 12.51602189 0.06824715 0.00000000 0.00000000 4.33138550 0.21837784 0.00000000 0.00000000 1.61388558 0.39245212 0.00000000 0.00000000 0.58749574 0.00000000 0.42634467 0.00000000 0.19515723 0.00000000 0.00000000 0.22646563 a 24 $ CHROMIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 254477.80700 0.00023387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38131.79705 0.00181426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8675.29306100 0.00943639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2455.00998500 0.03834364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 799.16217790 0.12459195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 286.90021490 0.29489696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.25413230 0.41846150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.86415264 0.21633763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 279.32669170 0.00000000 -0.02345091 0.00000000 0.00000000 0.00000000 0.00000000 86.27473238 0.00000000 -0.11080370 0.00000000 0.00000000 0.00000000 0.00000000 13.55575611 0.00000000 0.53028966 0.00000000 0.00000000 0.00000000 0.00000000 5.69781128 0.00000000 0.51603517 0.00000000 0.00000000 0.00000000 0.00000000 8.56365826 0.00000000 0.00000000 -0.38109546 0.00000000 0.00000000 0.00000000 1.39882968 0.00000000 0.00000000 1.19915914 0.00000000 0.00000000 0.00000000 0.57288171 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09009617 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03412589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1306.43988600 0.00242773 0.00000000 0.00000000 309.25311440 0.01954404 0.00000000 0.00000000 98.99627396 0.09065179 0.00000000 0.00000000 36.75691645 0.25699279 0.00000000 0.00000000 14.56665708 0.40935505 0.00000000 0.00000000 5.87399374 0.23729389 0.00000000 0.00000000 22.89099970 0.00000000 -0.02816603 0.00000000 3.08550018 0.00000000 0.56034120 0.00000000 1.21323291 0.00000000 0.98119020 0.00000000 0.44931681 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.72007448 0.01362296 0.00000000 0.00000000 12.39124265 0.07893518 0.00000000 0.00000000 4.26394420 0.23833840 0.00000000 0.00000000 1.55252218 0.39526851 0.00000000 0.00000000 0.53761929 0.00000000 0.41061717 0.00000000 0.16493173 0.00000000 0.00000000 0.24440411 a 25 $ MANGANESE (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 277185.00150 0.00022838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41550.76989 0.00177077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9455.97001500 0.00920772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2676.52064800 0.03741597 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 871.46687530 0.12164861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 312.98306420 0.28824393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121.44454050 0.41041601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.92259883 0.21372375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 303.66723160 0.00000000 -0.02458993 0.00000000 0.00000000 0.00000000 0.00000000 93.88140319 0.00000000 -0.11602608 0.00000000 0.00000000 0.00000000 0.00000000 14.87942121 0.00000000 0.55112060 0.00000000 0.00000000 0.00000000 0.00000000 6.28652008 0.00000000 0.53707561 0.00000000 0.00000000 0.00000000 0.00000000 9.48585913 0.00000000 0.00000000 -0.22889263 0.00000000 0.00000000 0.00000000 1.56987062 0.00000000 0.00000000 0.71196170 0.00000000 0.00000000 0.00000000 0.65903214 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10686292 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03926744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1444.79781800 0.00239941 0.00000000 0.00000000 342.06551200 0.01936929 0.00000000 0.00000000 109.58400890 0.09023611 0.00000000 0.00000000 40.74798817 0.25745468 0.00000000 0.00000000 16.18862657 0.41272352 0.00000000 0.00000000 6.54845060 0.24087700 0.00000000 0.00000000 25.35708644 0.00000000 -0.02870717 0.00000000 3.48301688 0.00000000 0.55208101 0.00000000 1.38588009 0.00000000 0.97226901 0.00000000 0.52555095 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 56.56318912 0.01154325 0.00000000 0.00000000 16.27873471 0.07029985 0.00000000 0.00000000 5.69642739 0.22450771 0.00000000 0.00000000 2.14111479 0.39703065 0.00000000 0.00000000 0.78291802 0.00000000 0.41941039 0.00000000 0.25952311 0.00000000 0.00000000 0.21887262 a 26 $ IRON (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 300784.84640 0.00022806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45088.97056 0.00176818 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10262.51632 0.00919271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2905.28972900 0.03735550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 946.11487140 0.12151108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.87832890 0.28818881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 131.94425590 0.41126613 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.11149408 0.21518584 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 329.48839270 0.00000000 -0.02474522 0.00000000 0.00000000 0.00000000 0.00000000 101.92332740 0.00000000 -0.11683089 0.00000000 0.00000000 0.00000000 0.00000000 16.24046274 0.00000000 0.55293621 0.00000000 0.00000000 0.00000000 0.00000000 6.88406758 0.00000000 0.53601640 0.00000000 0.00000000 0.00000000 0.00000000 10.47069378 0.00000000 0.00000000 -0.22912709 0.00000000 0.00000000 0.00000000 1.73600397 0.00000000 0.00000000 0.71159320 0.00000000 0.00000000 0.00000000 0.72577289 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11595528 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04196823 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1585.39599700 0.00237940 0.00000000 0.00000000 375.38006500 0.01925315 0.00000000 0.00000000 120.31816500 0.09002184 0.00000000 0.00000000 44.78874903 0.25798172 0.00000000 0.00000000 17.82927858 0.41492650 0.00000000 0.00000000 7.22471538 0.24207475 0.00000000 0.00000000 28.14321976 0.00000000 -0.02904176 0.00000000 3.87432414 0.00000000 0.55312260 0.00000000 1.54107523 0.00000000 0.96771137 0.00000000 0.58285615 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 61.99667503 0.01197197 0.00000000 0.00000000 17.87373255 0.07321014 0.00000000 0.00000000 6.27447829 0.23103094 0.00000000 0.00000000 2.35523372 0.39910706 0.00000000 0.00000000 0.85432240 0.00000000 0.41391590 0.00000000 0.27869254 0.00000000 0.00000000 0.21909270 a 27 $ COBALT (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 325817.01550 0.00022568 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48839.63645 0.00174994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11114.93731 0.00910031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3146.16036400 0.03699626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1024.43784600 0.12044270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 368.02508820 0.28598732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.91229210 0.40908312 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.48264921 0.21500146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 356.40298320 0.00000000 -0.02476706 0.00000000 0.00000000 0.00000000 0.00000000 110.31165220 0.00000000 -0.11702139 0.00000000 0.00000000 0.00000000 0.00000000 17.65963483 0.00000000 0.55215522 0.00000000 0.00000000 0.00000000 0.00000000 7.50590305 0.00000000 0.53246877 0.00000000 0.00000000 0.00000000 0.00000000 11.50180718 0.00000000 0.00000000 -0.22942470 0.00000000 0.00000000 0.00000000 1.90819946 0.00000000 0.00000000 0.71180934 0.00000000 0.00000000 0.00000000 0.79396697 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12444449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04444465 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1731.13691400 0.00239058 0.00000000 0.00000000 409.91750440 0.01938300 0.00000000 0.00000000 131.45648580 0.09090545 0.00000000 0.00000000 48.98743971 0.26146682 0.00000000 0.00000000 19.53707899 0.42157265 0.00000000 0.00000000 7.92872816 0.24571814 0.00000000 0.00000000 31.07601758 0.00000000 -0.02943807 0.00000000 4.28351807 0.00000000 0.55615568 0.00000000 1.70229216 0.00000000 0.96772195 0.00000000 0.64202909 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 68.14074524 0.01198385 0.00000000 0.00000000 19.68524102 0.07368854 0.00000000 0.00000000 6.93221288 0.23085497 0.00000000 0.00000000 2.60251257 0.39281059 0.00000000 0.00000000 0.94016837 0.00000000 0.40203412 0.00000000 0.30381458 0.00000000 0.00000000 0.21415607 a 28 $ NICKEL (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 351535.72940 0.00022529 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52695.80928 0.00174686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11992.46829 0.00908500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3394.57766900 0.03694075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1105.35945800 0.12032820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 397.14677770 0.28596715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.27542970 0.40983020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.01872378 0.21620643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 384.45559740 0.00000000 -0.02465128 0.00000000 0.00000000 0.00000000 0.00000000 119.04879200 0.00000000 -0.11658505 0.00000000 0.00000000 0.00000000 0.00000000 19.13701222 0.00000000 0.54864127 0.00000000 0.00000000 0.00000000 0.00000000 8.15267186 0.00000000 0.52640051 0.00000000 0.00000000 0.00000000 0.00000000 12.57940864 0.00000000 0.00000000 -0.22797884 0.00000000 0.00000000 0.00000000 2.08708661 0.00000000 0.00000000 0.70703738 0.00000000 0.00000000 0.00000000 0.86432569 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13283169 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04684533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1883.09074900 0.00237483 0.00000000 0.00000000 445.95155320 0.01928946 0.00000000 0.00000000 143.08430820 0.09071821 0.00000000 0.00000000 53.37292072 0.26181414 0.00000000 0.00000000 21.32191936 0.42309150 0.00000000 0.00000000 8.66435620 0.24641686 0.00000000 0.00000000 34.14425521 0.00000000 -0.02967713 0.00000000 4.71224559 0.00000000 0.55616824 0.00000000 1.87092319 0.00000000 0.96357766 0.00000000 0.70370016 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.59160347 0.01207745 0.00000000 0.00000000 21.59063275 0.07463726 0.00000000 0.00000000 7.62461426 0.23236776 0.00000000 0.00000000 2.86322068 0.39042652 0.00000000 0.00000000 1.03110634 0.00000000 0.39509499 0.00000000 0.33060761 0.00000000 0.00000000 0.21138769 a 29 $ COPPER (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 377518.79920 0.00022812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56589.98431 0.00176880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12878.71171 0.00919935 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3645.37521400 0.03741102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1187.00729400 0.12189874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 426.46421900 0.28983901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 165.70660160 0.41531872 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65.59894271 0.21905799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 414.41265810 0.00000000 -0.02468253 0.00000000 0.00000000 0.00000000 0.00000000 128.32056040 0.00000000 -0.11716827 0.00000000 0.00000000 0.00000000 0.00000000 20.62208975 0.00000000 0.55301316 0.00000000 0.00000000 0.00000000 0.00000000 8.78212260 0.00000000 0.52242719 0.00000000 0.00000000 0.00000000 0.00000000 13.74137201 0.00000000 0.00000000 -0.22736062 0.00000000 0.00000000 0.00000000 2.24312468 0.00000000 0.00000000 0.71761211 0.00000000 0.00000000 0.00000000 0.89370549 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10836700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03880618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 2034.75966900 0.00235248 0.00000000 0.00000000 481.90468110 0.01913407 0.00000000 0.00000000 154.67482960 0.09017111 0.00000000 0.00000000 57.74057697 0.26063285 0.00000000 0.00000000 23.09905281 0.42093486 0.00000000 0.00000000 9.38824786 0.24344615 0.00000000 0.00000000 37.59617121 0.00000000 -0.02899109 0.00000000 5.12406908 0.00000000 0.54919084 0.00000000 2.01199961 0.00000000 0.93793330 0.00000000 0.73860686 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.12946064 0.01436322 0.00000000 0.00000000 21.35984259 0.08662818 0.00000000 0.00000000 7.49952405 0.25631431 0.00000000 0.00000000 2.76013942 0.40374062 0.00000000 0.00000000 0.95362061 0.00000000 0.39427042 0.00000000 0.28420863 0.00000000 0.00000000 0.23091147 a 30 $ ZINC (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 405924.31030 0.00022442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60846.95574 0.00174021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13847.34309 0.00905133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3919.61585500 0.03681734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1276.35941700 0.12004850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 458.67254440 0.28576058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.28725250 0.41087462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70.61219284 0.21816962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 443.88077950 0.00000000 -0.02493427 0.00000000 0.00000000 0.00000000 0.00000000 137.55875270 0.00000000 -0.11817956 0.00000000 0.00000000 0.00000000 0.00000000 22.26808348 0.00000000 0.55367318 0.00000000 0.00000000 0.00000000 0.00000000 9.52173106 0.00000000 0.52628935 0.00000000 0.00000000 0.00000000 0.00000000 14.87411407 0.00000000 0.00000000 -0.22929955 0.00000000 0.00000000 0.00000000 2.46475176 0.00000000 0.00000000 0.71135485 0.00000000 0.00000000 0.00000000 1.01132722 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14919852 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05144187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 2205.35085300 0.00233562 0.00000000 0.00000000 522.35300700 0.01903102 0.00000000 0.00000000 167.73055540 0.08995576 0.00000000 0.00000000 62.67004537 0.26113249 0.00000000 0.00000000 25.10974946 0.42348448 0.00000000 0.00000000 10.22514268 0.24618927 0.00000000 0.00000000 40.71344252 0.00000000 -0.03002967 0.00000000 5.62470907 0.00000000 0.55575255 0.00000000 2.22799491 0.00000000 0.95581013 0.00000000 0.83354742 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 88.55431531 0.01272817 0.00000000 0.00000000 25.72152556 0.07939450 0.00000000 0.00000000 9.12783676 0.24491507 0.00000000 0.00000000 3.43123641 0.40390526 0.00000000 0.00000000 1.23089206 0.00000000 0.40158491 0.00000000 0.39031845 0.00000000 0.00000000 0.21579805 a 31 $ GALLIUM (17s,12p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 435548.66250 0.00023646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65289.58903 0.00183353 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14858.78426 0.00953719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4205.97347300 0.03880341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1369.64164300 0.12661605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 492.30348900 0.30175310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.41923230 0.43543934 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.84055867 0.23282364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 474.30810610 0.00000000 -0.02674371 0.00000000 0.00000000 0.00000000 0.00000000 147.10297560 0.00000000 -0.12654658 0.00000000 0.00000000 0.00000000 0.00000000 23.98259943 0.00000000 0.58840347 0.00000000 0.00000000 0.00000000 0.00000000 10.29823009 0.00000000 0.56324272 0.00000000 0.00000000 0.00000000 0.00000000 16.05038143 0.00000000 0.00000000 -0.24516440 0.00000000 0.00000000 0.00000000 2.69884688 0.00000000 0.00000000 0.74578050 0.00000000 0.00000000 0.00000000 1.14285887 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.20217652 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07198015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 2432.01710700 0.00224341 0.00000000 0.00000000 0.00000000 0.00000000 576.12049580 0.01834227 0.00000000 0.00000000 0.00000000 0.00000000 185.11584350 0.08727970 0.00000000 0.00000000 0.00000000 0.00000000 69.24657256 0.25684868 0.00000000 0.00000000 0.00000000 0.00000000 27.81810778 0.42398378 0.00000000 0.00000000 0.00000000 0.00000000 11.42022994 0.25701340 0.00000000 0.00000000 0.00000000 0.00000000 42.81966153 0.00000000 -0.01932652 0.00000000 0.00000000 0.00000000 6.38859010 0.00000000 0.31571387 0.00000000 0.00000000 0.00000000 2.66989933 0.00000000 0.57617793 0.00000000 0.00000000 0.00000000 1.07817838 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22796559 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06283623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 103.92331830 0.01146461 0.00000000 30.37109439 0.07362575 0.00000000 10.87207810 0.23505107 0.00000000 4.15491379 0.40318564 0.00000000 1.53456591 0.40824748 0.00000000 0.51114264 0.00000000 0.20502439 a 32 $ GERMANIUM (17s,12p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 466115.00590 0.00022487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69875.42076 0.00174354 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15903.27672 0.00906915 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4501.82334500 0.03690617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1466.05709200 0.12050168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 527.07841730 0.28748642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 205.00395070 0.41622322 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81.25159607 0.22397846 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 505.74661280 0.00000000 -0.02518461 0.00000000 0.00000000 0.00000000 0.00000000 156.96593740 0.00000000 -0.11898930 0.00000000 0.00000000 0.00000000 0.00000000 25.76144818 0.00000000 0.54930136 0.00000000 0.00000000 0.00000000 0.00000000 11.10665469 0.00000000 0.52939309 0.00000000 0.00000000 0.00000000 0.00000000 17.27205910 0.00000000 0.00000000 -0.22854596 0.00000000 0.00000000 0.00000000 2.94382891 0.00000000 0.00000000 0.68377930 0.00000000 0.00000000 0.00000000 1.28391649 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.25873337 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09352491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 2633.93462400 0.00221439 0.00000000 0.00000000 0.00000000 0.00000000 624.00161630 0.01814090 0.00000000 0.00000000 0.00000000 0.00000000 200.58528400 0.08663218 0.00000000 0.00000000 0.00000000 0.00000000 75.09708153 0.25649021 0.00000000 0.00000000 0.00000000 0.00000000 30.21438847 0.42658611 0.00000000 0.00000000 0.00000000 0.00000000 12.44008757 0.26200527 0.00000000 0.00000000 0.00000000 0.00000000 45.98131600 0.00000000 -0.02032177 0.00000000 0.00000000 0.00000000 6.99456544 0.00000000 0.32013745 0.00000000 0.00000000 0.00000000 2.96860013 0.00000000 0.59051015 0.00000000 0.00000000 0.00000000 1.23209885 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.28981615 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08556461 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 119.44887580 0.01058654 0.00000000 35.06291529 0.06960128 0.00000000 12.63692453 0.22807035 0.00000000 4.88886729 0.40301067 0.00000000 1.84531954 0.41304847 0.00000000 0.63571159 0.00000000 0.19639210 a 33 $ ARSENIC (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 498032.42160 0.00022740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74656.86874 0.00176328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16990.96000 0.00917280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4809.62003200 0.03733783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1566.28870600 0.12199536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 563.21360500 0.29137475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 219.11179980 0.42326351 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.86606103 0.22921464 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 538.19512480 0.00000000 -0.02525420 0.00000000 0.00000000 0.00000000 0.00000000 167.14850220 0.00000000 -0.11915461 0.00000000 0.00000000 0.00000000 0.00000000 27.60551716 0.00000000 0.54628496 0.00000000 0.00000000 0.00000000 0.00000000 11.94785852 0.00000000 0.53001521 0.00000000 0.00000000 0.00000000 0.00000000 18.53802313 0.00000000 0.00000000 -0.23479188 0.00000000 0.00000000 0.00000000 3.20189857 0.00000000 0.00000000 0.69167053 0.00000000 0.00000000 0.00000000 1.43565221 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.31837805 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11622632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2678.94215500 0.00233190 0.00000000 0.00000000 0.00000000 0.00000000 634.61765840 0.01904215 0.00000000 0.00000000 0.00000000 0.00000000 203.93967610 0.09022974 0.00000000 0.00000000 0.00000000 0.00000000 76.32389037 0.26169038 0.00000000 0.00000000 0.00000000 0.00000000 30.66412494 0.41857168 0.00000000 0.00000000 0.00000000 0.00000000 12.50505673 0.23447830 0.00000000 0.00000000 0.00000000 0.00000000 49.25622955 0.00000000 -0.02123554 0.00000000 0.00000000 0.00000000 7.72748915 0.00000000 0.30470207 0.00000000 0.00000000 0.00000000 3.54104935 0.00000000 0.52888373 0.00000000 0.00000000 0.00000000 1.69855855 0.00000000 0.37272251 0.00000000 0.00000000 0.00000000 0.76848071 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30050823 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09819064 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 135.33289310 0.00992911 0.00000000 39.86021274 0.06656884 0.00000000 14.44642836 0.22275768 0.00000000 5.64329004 0.40309224 0.00000000 2.16681886 0.41671668 0.00000000 0.76514971 0.00000000 0.18935502 a 34 $ SELENIUM (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 531071.66700 0.00024109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79603.04412 0.00186964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18115.84424 0.00972716 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5127.89231900 0.03960479 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1669.91308400 0.12948855 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 600.57534530 0.30959437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.70021250 0.45115769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.67244393 0.24579189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 571.57513680 0.00000000 -0.02689571 0.00000000 0.00000000 0.00000000 0.00000000 177.63686370 0.00000000 -0.12670989 0.00000000 0.00000000 0.00000000 0.00000000 29.51776705 0.00000000 0.57699002 0.00000000 0.00000000 0.00000000 0.00000000 12.82439979 0.00000000 0.56369075 0.00000000 0.00000000 0.00000000 0.00000000 19.84823584 0.00000000 0.00000000 -0.25132416 0.00000000 0.00000000 0.00000000 3.47440185 0.00000000 0.00000000 0.72905417 0.00000000 0.00000000 0.00000000 1.59889108 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.38333469 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14049742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2815.35005700 0.00255690 0.00000000 0.00000000 0.00000000 0.00000000 666.92558300 0.02087403 0.00000000 0.00000000 0.00000000 0.00000000 214.34213190 0.09877210 0.00000000 0.00000000 0.00000000 0.00000000 80.24668794 0.28471821 0.00000000 0.00000000 0.00000000 0.00000000 32.25108129 0.45003585 0.00000000 0.00000000 0.00000000 0.00000000 13.10643256 0.24416091 0.00000000 0.00000000 0.00000000 0.00000000 53.36610852 0.00000000 -0.02155846 0.00000000 0.00000000 0.00000000 8.18277772 0.00000000 0.32662311 0.00000000 0.00000000 0.00000000 3.62399457 0.00000000 0.57740499 0.00000000 0.00000000 0.00000000 1.63415914 0.00000000 0.34301321 0.00000000 0.00000000 0.00000000 0.58418320 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.23966269 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08878513 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 151.82910280 0.00939703 0.00000000 44.83999252 0.06408650 0.00000000 16.32899951 0.21834238 0.00000000 6.43050576 0.40314790 0.00000000 2.50480252 0.41966491 0.00000000 0.90271148 0.00000000 0.18366663 a 35 $ BROMINE (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 565073.25260 0.00023660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84701.72318 0.00183483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19276.27190 0.00954658 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5456.42845800 0.03887714 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1776.95035000 0.12718314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 639.19398280 0.30437662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.78823960 0.44490940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98.67830549 0.24381643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 606.07824570 0.00000000 -0.02652716 0.00000000 0.00000000 0.00000000 0.00000000 188.45598480 0.00000000 -0.12484585 0.00000000 0.00000000 0.00000000 0.00000000 31.49714451 0.00000000 0.56468684 0.00000000 0.00000000 0.00000000 0.00000000 13.73600832 0.00000000 0.55555269 0.00000000 0.00000000 0.00000000 0.00000000 21.20321277 0.00000000 0.00000000 -0.24940920 0.00000000 0.00000000 0.00000000 3.76164202 0.00000000 0.00000000 0.71213120 0.00000000 0.00000000 0.00000000 1.77359340 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.45197414 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.16613377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3019.69557200 0.00249710 0.00000000 0.00000000 0.00000000 0.00000000 715.35481130 0.02041927 0.00000000 0.00000000 0.00000000 0.00000000 229.98328750 0.09689715 0.00000000 0.00000000 0.00000000 0.00000000 86.16784462 0.28053901 0.00000000 0.00000000 0.00000000 0.00000000 34.66787080 0.44606390 0.00000000 0.00000000 0.00000000 0.00000000 14.11387031 0.24410074 0.00000000 0.00000000 0.00000000 0.00000000 57.08565308 0.00000000 -0.02185595 0.00000000 0.00000000 0.00000000 8.81938458 0.00000000 0.32707075 0.00000000 0.00000000 0.00000000 3.93403029 0.00000000 0.57855230 0.00000000 0.00000000 0.00000000 1.79988304 0.00000000 0.33570988 0.00000000 0.00000000 0.00000000 0.66899411 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.27136238 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10083790 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 168.85370260 0.00896640 0.00000000 49.97794992 0.06206206 0.00000000 18.27491334 0.21474732 0.00000000 7.24556946 0.40335337 0.00000000 2.85623150 0.42208813 0.00000000 1.04596211 0.00000000 0.17874813 a 36 $ KRYPTON (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 600250.97570 0.00023741 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89976.65078 0.00184102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20476.81422 0.00957956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5796.15540800 0.03902065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1887.59132000 0.12772646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.11458520 0.30596521 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 264.38244510 0.44857474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.88368570 0.24722957 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 641.47370760 0.00000000 -0.02674528 0.00000000 0.00000000 0.00000000 0.00000000 199.57524820 0.00000000 -0.12571123 0.00000000 0.00000000 0.00000000 0.00000000 33.54546295 0.00000000 0.56483736 0.00000000 0.00000000 0.00000000 0.00000000 14.68395514 0.00000000 0.55972766 0.00000000 0.00000000 0.00000000 0.00000000 22.60310186 0.00000000 0.00000000 -0.25298772 0.00000000 0.00000000 0.00000000 4.06506830 0.00000000 0.00000000 0.70992160 0.00000000 0.00000000 0.00000000 1.96110271 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52465148 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.19332400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3232.95896100 0.00248856 0.00000000 0.00000000 0.00000000 0.00000000 765.96442690 0.02037901 0.00000000 0.00000000 0.00000000 0.00000000 246.33940810 0.09697719 0.00000000 0.00000000 0.00000000 0.00000000 92.36528304 0.28199961 0.00000000 0.00000000 0.00000000 0.00000000 37.19950955 0.45116254 0.00000000 0.00000000 0.00000000 0.00000000 15.17216653 0.24917132 0.00000000 0.00000000 0.00000000 0.00000000 60.93132170 0.00000000 -0.02217360 0.00000000 0.00000000 0.00000000 9.47926007 0.00000000 0.32838463 0.00000000 0.00000000 0.00000000 4.25646863 0.00000000 0.58124997 0.00000000 0.00000000 0.00000000 1.97293138 0.00000000 0.32863542 0.00000000 0.00000000 0.00000000 0.76337109 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30943626 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11569704 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 186.41760900 0.00861203 0.00000000 55.27412435 0.06039441 0.00000000 20.28321912 0.21181332 0.00000000 8.08845370 0.40366293 0.00000000 3.22140338 0.42402861 0.00000000 1.19521701 0.00000000 0.17441742 ergo-3.8/basis/cc-pV6Z0000755000175000017500000030540013427502153011464 00000000000000$ cc-pV6Z EMSL Basis Set Exchange Library 11/10/15 12:38 AM $ Elements References $ -------- ---------- $ H: K.A. Peterson, D.E. Woon and T. H. Dunning, Jr., (to be published). $ B - Ne: A. K. Wilson, T. v. Mourik and T. H. Dunning, Jr., J. Mol. Struct. $ (THEOCHEM) 388, 339 (1997). $ S: J.G. Hill, S. Mazumder, and K.A. Peterson, Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar, Journal of Chemical Physics 132, 054108 (2010). $ $ HYDROGEN (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ HYDROGEN (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 1 $ S-TYPE FUNCTIONS 10 6 0 1776.7755600 0.0000440 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 254.0177120 0.0003720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 54.6980390 0.0020940 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.0183440 0.0088630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.91507800 0.0305400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.79492400 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.71071600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.30480200 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.13804600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.06215700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 5 0 8.6490000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4300000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.3600000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5390000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2140000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 4.4530000 1.0000000 0.0000000 0.0000000 0.0000000 1.9580000 0.0000000 1.0000000 0.0000000 0.0000000 0.8610000 0.0000000 0.0000000 1.0000000 0.0000000 0.3780000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 4.1000000 1.0000000 0.0000000 0.0000000 1.7800000 0.0000000 1.0000000 0.0000000 0.7730000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 3.1990000 1.0000000 0.0000000 1.3260000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 2.6530000 1.0000000 $ HELIUM (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ HELIUM (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] a 2 $ S-TYPE FUNCTIONS 10 6 0 4785.0000000 0.0000006 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 717.0000000 0.0000047 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 163.2000000 0.0000244 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46.2600000 0.0001012 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1000000 0.0003486 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.4370000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0880000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8297000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3366000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1369000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 5 0 0.3870000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9840000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.4980000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 6.3420000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 16.1040000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.7470000 1.0000000 0.0000000 0.0000000 0.0000000 1.9100000 0.0000000 1.0000000 0.0000000 0.0000000 4.8860000 0.0000000 0.0000000 1.0000000 0.0000000 12.4980000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 1.2920000 1.0000000 0.0000000 0.0000000 3.4620000 0.0000000 1.0000000 0.0000000 9.2760000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.2360000 1.0000000 0.0000000 6.5860000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 1 1 0 4.1590000 1.0000000 $ BORON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ BORON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] a 5 $ S-TYPE FUNCTIONS 16 7 0 210400.0000000 0.00000583 -0.00000118 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31500.0000000 0.00004532 -0.00000915 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7169.0000000 0.00023838 -0.00004819 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2030.0000000 0.00100570 -0.00020306 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 662.5000000 0.00364496 -0.00073917 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 239.2000000 0.01173628 -0.00238603 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 93.2600000 0.03380702 -0.00698654 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.6400000 0.08556593 -0.01811594 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.7800000 0.18260322 -0.04123129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.5410000 0.30583760 -0.07781353 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4820000 0.34080347 -0.12123181 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6180000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6270000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2934000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1310000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0581500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 6 0 192.5000000 0.00013490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 45.6400000 0.00114741 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.7500000 0.00584793 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.5030000 0.02117091 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2220000 0.06266872 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9590000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4314000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1969000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0903300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0406600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 2.8860000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2670000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5560000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2440000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1070000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 1.6510000 1.0000000 0.0000000 0.0000000 0.0000000 0.8002000 0.0000000 1.0000000 0.0000000 0.0000000 0.3878000 0.0000000 0.0000000 1.0000000 0.0000000 0.1880000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.6469000 1.0000000 0.0000000 0.0000000 0.7889000 0.0000000 1.0000000 0.0000000 0.3779000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.3120000 1.0000000 0.0000000 0.5806000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 0.9847000 1.0000000 $ CARBON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ CARBON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] a 6 $ S-TYPE FUNCTIONS 16 7 0 312100.0000000 0.00000567 -0.00000121 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 46740.0000000 0.00004410 -0.00000939 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10640.0000000 0.00023190 -0.00004947 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3013.0000000 0.00097897 -0.00020857 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 982.8000000 0.00355163 -0.00076015 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 354.8000000 0.01144061 -0.00245469 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 138.4000000 0.03299855 -0.00720153 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 57.3500000 0.08405347 -0.01880742 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.9200000 0.18067613 -0.04325001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.2300000 0.30491140 -0.08259733 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.2010000 0.34141570 -0.12857592 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4260000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9673000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4456000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1971000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0863500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 6 0 295.2000000 0.00014249 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 69.9800000 0.00122010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22.6400000 0.00633696 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.4850000 0.02351875 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4590000 0.06990447 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5040000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6783000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3087000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1400000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0617800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 4.5420000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9790000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8621000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3756000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1636000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.6310000 1.0000000 0.0000000 0.0000000 0.0000000 1.2550000 0.0000000 1.0000000 0.0000000 0.0000000 0.5988000 0.0000000 0.0000000 1.0000000 0.0000000 0.2857000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 2.6520000 1.0000000 0.0000000 0.0000000 1.2040000 0.0000000 1.0000000 0.0000000 0.5470000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.0300000 1.0000000 0.0000000 0.8511000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 1.4910000 1.0000000 $ NITROGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ NITROGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] a 7 $ S-TYPE FUNCTIONS 16 7 0 432300.0000000 0.00000559 -0.00000123 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64700.0000000 0.00004351 -0.00000958 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14720.0000000 0.00022893 -0.00005051 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4170.0000000 0.00096502 -0.00021264 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1361.0000000 0.00350219 -0.00077534 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 491.2000000 0.01129212 -0.00250624 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 191.6000000 0.03261283 -0.00736529 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 79.4100000 0.08329727 -0.01930167 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.5300000 0.17998566 -0.04471738 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.5800000 0.30500351 -0.08606647 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.2320000 0.34115932 -0.13329627 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3820000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3690000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6248000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2747000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1192000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 6 0 415.9000000 0.00014841 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 98.6100000 0.00127634 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.9200000 0.00670242 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.0000000 0.02526170 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9190000 0.07518943 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1480000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9696000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4399000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1978000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0860300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 6.7170000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.8960000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.2490000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5380000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2320000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 3.8290000 1.0000000 0.0000000 0.0000000 0.0000000 1.7950000 0.0000000 1.0000000 0.0000000 0.0000000 0.8410000 0.0000000 0.0000000 1.0000000 0.0000000 0.3940000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 3.8560000 1.0000000 0.0000000 0.0000000 1.7020000 0.0000000 1.0000000 0.0000000 0.7510000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.8750000 1.0000000 0.0000000 1.1700000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 2.0990000 1.0000000 $ OXYGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ OXYGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] a 8 $ S-TYPE FUNCTIONS 16 7 0 570800.0000000 0.00000555 -0.00000126 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 85480.0000000 0.00004311 -0.00000977 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19460.0000000 0.00022667 -0.00005148 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5512.0000000 0.00095637 -0.00021696 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1798.0000000 0.00347320 -0.00079162 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 648.9000000 0.01119778 -0.00255900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 253.1000000 0.03238766 -0.00753313 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 104.9000000 0.08285977 -0.01978897 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 45.6500000 0.17958381 -0.04606288 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.6200000 0.30522110 -0.08919560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.5870000 0.34089349 -0.13754216 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.4930000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8370000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8349000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3658000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1570000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 6 0 525.6000000 0.00016664 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.6000000 0.00143336 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 40.3400000 0.00754762 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1800000 0.02859456 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.2450000 0.08438858 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7320000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2270000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5492000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2418000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1025000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 8.2530000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.5970000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.5680000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.6840000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2980000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 5.4300000 1.0000000 0.0000000 0.0000000 0.0000000 2.4160000 0.0000000 1.0000000 0.0000000 0.0000000 1.0750000 0.0000000 0.0000000 1.0000000 0.0000000 0.4780000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 5.2110000 1.0000000 0.0000000 0.0000000 2.1900000 0.0000000 1.0000000 0.0000000 0.9200000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 3.8720000 1.0000000 0.0000000 1.5050000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 2.7730000 1.0000000 $ FLUORINE (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ FLUORINE (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] a 9 $ S-TYPE FUNCTIONS 16 7 0 723500.0000000 0.00000556 -0.00000129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108400.0000000 0.00004318 -0.00000999 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24680.0000000 0.00022700 -0.00005260 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6990.0000000 0.00095803 -0.00022172 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2282.0000000 0.00347015 -0.00080692 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 824.6000000 0.01118526 -0.00260817 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 321.8000000 0.03232880 -0.00767402 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 133.5000000 0.08279545 -0.02019353 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 58.1100000 0.17988024 -0.04718752 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.2800000 0.30557831 -0.09158009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.2400000 0.34026839 -0.14048558 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.7470000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.3650000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0710000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4681000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1994000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 6 0 660.0000000 0.00017721 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 156.4000000 0.00152691 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.6400000 0.00807207 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19.0800000 0.03074021 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.8720000 0.09011914 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4490000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.5450000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6864000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2986000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1245000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 10.5730000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.6130000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.0130000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.8780000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.3830000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 7.5630000 1.0000000 0.0000000 0.0000000 0.0000000 3.3300000 0.0000000 1.0000000 0.0000000 0.0000000 1.4660000 0.0000000 0.0000000 1.0000000 0.0000000 0.6450000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 6.7350000 1.0000000 0.0000000 0.0000000 2.7830000 0.0000000 1.0000000 0.0000000 1.1500000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 5.0880000 1.0000000 0.0000000 1.9370000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 3.5810000 1.0000000 $ NEON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ NEON (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] a 10 $ S-TYPE FUNCTIONS 16 7 0 902400.0000000 0.00000551 -0.00000129 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 135100.0000000 0.00004282 -0.00001005 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30750.0000000 0.00022514 -0.00005293 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8710.0000000 0.00095016 -0.00022312 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2842.0000000 0.00344719 -0.00081338 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1026.0000000 0.01112545 -0.00263230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 400.1000000 0.03220568 -0.00775910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 165.9000000 0.08259891 -0.02045277 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 72.2100000 0.17990564 -0.04797505 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 32.6600000 0.30605208 -0.09340086 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.2200000 0.34012559 -0.14277215 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.1490000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.3350000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5816000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2463000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 6 0 815.6000000 0.00018376 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 193.3000000 0.00158509 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 62.6000000 0.00841464 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23.6100000 0.03220033 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.7620000 0.09396390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2810000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9150000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8476000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3660000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1510000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 13.3170000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8030000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.5290000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.1020000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.4800000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 10.3560000 1.0000000 0.0000000 0.0000000 0.0000000 4.5380000 0.0000000 1.0000000 0.0000000 0.0000000 1.9890000 0.0000000 0.0000000 1.0000000 0.0000000 0.8710000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 8.3450000 1.0000000 0.0000000 0.0000000 3.4170000 0.0000000 1.0000000 0.0000000 1.3990000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 6.5190000 1.0000000 0.0000000 2.4470000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 4.4890000 1.0000000 $ ALUMINUM (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ ALUMINUM (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] a 13 $ S-TYPE FUNCTIONS 21 8 0 3652000.0000000 0.0000019 -0.0000005 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 546800.0000000 0.0000145 -0.0000038 0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124500.0000000 0.0000762 -0.0000198 0.0000046 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35440.0000000 0.0003158 -0.0000821 0.0000190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11840.0000000 0.0010974 -0.0002858 0.0000659 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4434.0000000 0.0033697 -0.0008785 0.0002031 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1812.0000000 0.0093222 -0.0024482 0.0005647 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 791.5000000 0.0237992 -0.0063100 0.0014620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 361.0000000 0.0568191 -0.0154854 0.0035794 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 169.5000000 0.1224680 -0.0349589 0.0081516 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 81.6800000 0.2238970 -0.0707729 0.0165276 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 40.2800000 0.3134460 -0.1194230 0.0285467 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.2500000 0.2749750 -0.1488420 0.0361484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.2300000 0.1105640 -0.0590465 0.0153804 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.8020000 0.0119215 0.2166930 -0.0612141 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.3390000 0.0006528 0.4765570 -0.1512630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1630000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5882000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2311000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1027000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0452100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 7 0 2884.0000000 0.0000638 -0.0000080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 683.2000000 0.0005631 -0.0000651 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 222.0000000 0.0031691 -0.0003999 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 84.8200000 0.0132401 -0.0015369 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.8100000 0.0433403 -0.0055644 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.2200000 0.1119500 -0.0131106 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.7020000 0.2177960 -0.0297200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.7410000 0.3116750 -0.0347195 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8310000 0.3167220 -0.0551621 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8878000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3989000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1718000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0729800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0306900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 2.2143000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9449000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4032000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1721000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0734300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 0.8756000 1.0000000 0.0000000 0.0000000 0.0000000 0.4472000 0.0000000 1.0000000 0.0000000 0.0000000 0.2284000 0.0000000 0.0000000 1.0000000 0.0000000 0.1167000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.6952000 1.0000000 0.0000000 0.0000000 0.3771000 0.0000000 1.0000000 0.0000000 0.2046000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.6560000 1.0000000 0.0000000 0.3300000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 0.5302000 1.0000000 $ SILICON (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ SILICON (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] a 14 $ S-TYPE FUNCTIONS 21 8 0 4465000.0000000 0.0000017 -0.0000005 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 668500.0000000 0.0000136 -0.0000036 0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 152200.0000000 0.0000714 -0.0000190 0.0000049 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 43300.0000000 0.0002973 -0.0000791 0.0000203 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14410.0000000 0.0010383 -0.0002769 0.0000709 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5394.0000000 0.0031747 -0.0008472 0.0002172 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2212.0000000 0.0087324 -0.0023478 0.0006013 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 968.1000000 0.0223830 -0.0060705 0.0015591 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 441.2000000 0.0537273 -0.0149711 0.0038443 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 207.1000000 0.1166490 -0.0339729 0.0087797 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 99.8000000 0.2159780 -0.0694584 0.0180388 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 49.2400000 0.3095660 -0.1190010 0.0315224 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.7400000 0.2839450 -0.1536450 0.0416905 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.4700000 0.1222320 -0.0704684 0.0200973 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.7950000 0.0141952 0.2131490 -0.0667484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.8300000 0.0003121 0.4915960 -0.1819060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4070000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6995000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3083000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1385000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0614500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 7 0 3572.0000000 0.0000599 -0.0000128 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 846.0000000 0.0005296 -0.0001126 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 274.8000000 0.0029958 -0.0006402 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 105.0000000 0.0126335 -0.0027029 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 44.3500000 0.0419044 -0.0090789 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20.0800000 0.1102590 -0.0242348 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.5300000 0.2188310 -0.0493460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.6340000 0.3178280 -0.0725859 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2800000 0.3194250 -0.0804258 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4991000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2254000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1001000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0433200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 3.2386000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.3767000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5853000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2488000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1058000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 1.3510000 1.0000000 0.0000000 0.0000000 0.0000000 0.6600000 0.0000000 1.0000000 0.0000000 0.0000000 0.3225000 0.0000000 0.0000000 1.0000000 0.0000000 0.1575000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.8528000 1.0000000 0.0000000 0.0000000 0.4631000 0.0000000 1.0000000 0.0000000 0.2515000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.8557000 1.0000000 0.0000000 0.4231000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 0.6946000 1.0000000 $ PHOSPHOROUS (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ PHOSPHOROUS (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] a 15 $ S-TYPE FUNCTIONS 21 8 0 5384000.0000000 0.0000016 -0.0000004 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 806200.0000000 0.0000128 -0.0000035 0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 183600.0000000 0.0000672 -0.0000183 0.0000050 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 52250.0000000 0.0002797 -0.0000759 0.0000209 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17390.0000000 0.0009767 -0.0002657 0.0000730 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6523.0000000 0.0029684 -0.0008080 0.0002221 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2687.0000000 0.0081240 -0.0022273 0.0006122 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1178.0000000 0.0209200 -0.0057833 0.0015918 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 536.2000000 0.0505590 -0.0143438 0.0039534 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 251.5000000 0.1104790 -0.0327061 0.0090572 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 121.3000000 0.2069570 -0.0673716 0.0187909 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 59.8800000 0.3047370 -0.1176470 0.0333831 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.0500000 0.2929520 -0.1572800 0.0459484 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1200000 0.1355610 -0.0838544 0.0255240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.0100000 0.0173208 0.1997180 -0.0669496 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.4410000 -0.0000352 0.4986050 -0.2036450 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.7120000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8337000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3912000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1777000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0793900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 7 0 4552.0000000 0.0000520 -0.0000124 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1078.0000000 0.0004604 -0.0001094 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 350.1000000 0.0026208 -0.0006256 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 133.8000000 0.0111873 -0.0026734 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 56.5200000 0.0378229 -0.0091552 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.5800000 0.1021160 -0.0250993 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1400000 0.2103140 -0.0531810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.9020000 0.3173830 -0.0815888 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9100000 0.3271650 -0.0919725 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4350000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3005000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1340000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0578300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 4.3008000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8346000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7826000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3339000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1424000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 1.8160000 1.0000000 0.0000000 0.0000000 0.0000000 0.8806000 0.0000000 1.0000000 0.0000000 0.0000000 0.4270000 0.0000000 0.0000000 1.0000000 0.0000000 0.2070000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.0616000 1.0000000 0.0000000 0.0000000 0.5791000 0.0000000 1.0000000 0.0000000 0.3159000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.0850000 1.0000000 0.0000000 0.5277000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 0.8890000 1.0000000 $ SULFUR (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ SULFUR (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] a 16 $ S-TYPE FUNCTIONS 21 8 0 6297000.0000000 0.0000016 -0.0000004 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 943100.0000000 0.0000124 -0.0000034 0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 214900.0000000 0.0000649 -0.0000179 0.0000052 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61250.0000000 0.0002693 -0.0000744 0.0000216 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20450.0000000 0.0009347 -0.0002587 0.0000751 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7719.0000000 0.0028083 -0.0007777 0.0002258 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3198.0000000 0.0076740 -0.0021396 0.0006217 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1402.0000000 0.0198898 -0.0055906 0.0016251 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 637.2000000 0.0482589 -0.0139076 0.0040535 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 298.9000000 0.1057570 -0.0317689 0.0092902 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 144.3000000 0.2002230 -0.0659302 0.0194561 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 71.2100000 0.3007280 -0.1168320 0.0350040 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.7300000 0.2986880 -0.1597870 0.0494897 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17.9700000 0.1463470 -0.0945322 0.0303443 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.3410000 0.0201159 0.1878280 -0.0663661 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.1120000 -0.0002488 0.5046830 -0.2231540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0450000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9770000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4766000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2185000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0975900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 7 0 5266.0000000 0.0000523 -0.0000133 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1247.0000000 0.0004635 -0.0001179 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 405.0000000 0.0026410 -0.0006759 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 154.8000000 0.0113169 -0.0028973 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 65.3800000 0.0384704 -0.0099980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29.5900000 0.1043390 -0.0275416 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.0400000 0.2156840 -0.0587943 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6.8240000 0.3252600 -0.0903761 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3690000 0.3261780 -0.0999891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6660000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7681000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3504000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1556000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0668100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 5.0755000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.1833000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.9392000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4040000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1738000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.2120000 1.0000000 0.0000000 0.0000000 0.0000000 1.0630000 0.0000000 1.0000000 0.0000000 0.0000000 0.5100000 0.0000000 0.0000000 1.0000000 0.0000000 0.2450000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.3473000 1.0000000 0.0000000 0.0000000 0.7009000 0.0000000 1.0000000 0.0000000 0.3647000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.2861000 1.0000000 0.0000000 0.6115000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 1.0409000 1.0000000 $ CHLORINE (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ CHLORINE (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] a 17 $ S-TYPE FUNCTIONS 21 8 0 7733000.0000000 0.14347400E-05 -0.40222700E-06 0.12169600E-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1158000.0000000 0.11148600E-04 -0.31244800E-05 0.94514100E-06 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 263700.0000000 0.58586500E-04 -0.16429000E-04 0.49711900E-05 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 75010.0000000 0.24451800E-03 -0.68542100E-04 0.20732300E-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24890.0000000 0.85828700E-03 -0.24100100E-03 0.72940200E-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9318.0000000 0.26101900E-02 -0.73353800E-03 0.22189900E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3840.0000000 0.71378400E-02 -0.20183000E-02 0.61135500E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1684.0000000 0.18456400E-01 -0.52610700E-02 0.15933700E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 766.3000000 0.44894400E-01 -0.13098600E-01 0.39800100E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 359.5000000 0.99382200E-01 -0.30179400E-01 0.91937500E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 173.4000000 0.19078200 -0.63188800E-01 0.19439900E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 85.6100000 0.29356500 -0.11385900 0.35518700E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 42.9300000 0.30647700 -0.16125100 0.52067400E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 21.5500000 0.16220900 -0.10923400 0.36564400E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.0500000 0.24938300E-01 0.16299900 -0.59750000E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9780000 -0.51314200E-03 0.50141300 -0.23164100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.4780000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.1800000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5828000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2668000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1183000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 7 0 6091.0000000 0.51619400E-04 -0.13925900E-04 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1442.0000000 0.45846800E-03 -0.12332400E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 468.3000000 0.26150900E-02 -0.70755100E-03 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 179.0000000 0.11255400E-01 -0.30493900E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 75.6100000 0.38457700E-01 -0.10575200E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.2200000 0.10508100E+00 -0.29409400E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 16.2300000 0.21860300E+00 -0.63229600E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7.8900000 0.33087400E+00 -0.98187000E-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.8980000 0.32587900E+00 -0.10587000E+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9330000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.9057000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4140000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1836000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0785900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 6.2428000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.6906000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.1596000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4998000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2154000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.5327000 1.0000000 0.0000000 0.0000000 0.0000000 1.2406000 0.0000000 1.0000000 0.0000000 0.0000000 0.6077000 0.0000000 0.0000000 1.0000000 0.0000000 0.2977000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.5388000 1.0000000 0.0000000 0.0000000 0.8050000 0.0000000 1.0000000 0.0000000 0.4212000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.5613000 1.0000000 0.0000000 0.7397000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 1.2572000 1.0000000 $ ARGON (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] $ ARGON (21s,14p,5d,4f,3g,2h,1i) -> [8s,7p,5d,4f,3g,2h,1i] a 18 $ S-TYPE FUNCTIONS 21 8 0 9149000.0000000 0.0000013 -0.0000004 0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1370000.0000000 0.0000104 -0.0000030 0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 311900.0000000 0.0000549 -0.0000156 0.0000049 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 88650.0000000 0.0002296 -0.0000652 0.0000204 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29330.0000000 0.0008103 -0.0002304 0.0000720 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10930.0000000 0.0024853 -0.0007075 0.0002210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4480.0000000 0.0068369 -0.0019573 0.0006125 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1962.0000000 0.0176199 -0.0050856 0.0015908 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 894.1000000 0.0428752 -0.0126528 0.0039722 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 419.6000000 0.0954853 -0.0293065 0.0092204 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 202.3000000 0.1850640 -0.0617712 0.0196367 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 99.8400000 0.2890420 -0.1125410 0.0362570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50.0700000 0.3101660 -0.1622930 0.0541725 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.1400000 0.1721830 -0.1184120 0.0409996 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.8100000 0.0285227 0.1461480 -0.0551744 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.8820000 -0.0005757 0.4977520 -0.2387540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.9390000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.4050000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6963000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3188000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1410000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 7 0 7050.0000000 0.0000502 -0.0000140 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1669.0000000 0.0004454 -0.0001243 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 542.1000000 0.0025480 -0.0007147 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 207.1000000 0.0110155 -0.0030968 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 87.5200000 0.0378490 -0.0107961 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 39.6100000 0.1043550 -0.0303536 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18.7800000 0.2193350 -0.0659785 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.1300000 0.3346150 -0.1038770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5160000 0.3267710 -0.1099560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.2450000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0650000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4885000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2166000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0925500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 5 5 0 7.6327000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.2876000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4160000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.6099000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2627000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 3.0582000 1.0000000 0.0000000 0.0000000 0.0000000 1.5292000 0.0000000 1.0000000 0.0000000 0.0000000 0.7647000 0.0000000 0.0000000 1.0000000 0.0000000 0.3824000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.8450000 1.0000000 0.0000000 0.0000000 0.9657000 0.0000000 1.0000000 0.0000000 0.5055000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.8743000 1.0000000 0.0000000 0.8871000 0.0000000 1.0000000 $ I-TYPE FUNCTIONS 1 1 0 1.5066000 1.0000000 ergo-3.8/basis/STO-2G0000755000175000017500000002722413427502153011214 00000000000000$Basis = STO-2G $Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr $ $ REFERENCE $ Elements References $ -------- ---------- $ H - He: W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem.Phys. 2657 (1969). $ Li - Ne, W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, $ Na - Ar, J. Chem. Phys. 52, 2769 (1970). $ K - Kr: $ a 1 $ HYDROGEN (2S) -> [1S] $ S-TYPE FUNCTIONS 2 1 0 1.3097564 0.43012850 0.2331360 0.67891353 a 2 $ HELIUM (2S) -> [1S] $ S-TYPE FUNCTIONS 2 1 0 2.4328790 0.43012800 0.4330510 0.67891400 a 3 $ LITHIUM (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 6.1638450 0.43012800 0.00000000 1.0971610 0.67891400 0.00000000 0.2459160 0.00000000 0.04947200 0.0623710 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 0.2459160 0.51154100 0.0623710 0.61282000 a 4 $ BERYLLIUM (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 11.5356690 0.43012800 0.00000000 2.0533430 0.67891400 0.00000000 0.5081630 0.00000000 0.04947200 0.1288840 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 0.5081630 0.51154100 0.1288840 0.61282000 a 5 $ BORON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 18.6568730 0.43012800 0.00000000 3.3209140 0.67891400 0.00000000 0.8645500 0.00000000 0.04947200 0.2192730 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 0.8645500 0.51154100 0.2192730 0.61282000 a 6 $ CARBON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 27.3850330 0.43012850 0.00000000 4.8745221 0.67891353 0.00000000 1.1367482 0.00000000 0.04947177 0.2883094 0.00000000 0.96378241 $ P-TYPE FUNCTIONS 2 1 0 1.1367482 0.51154071 0.2883094 0.61281990 a 7 $ NITROGEN (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 37.8964750 0.43012800 0.00000000 6.7455540 0.67891400 0.00000000 1.4610890 0.00000000 0.04947200 0.3705710 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 1.4610890 0.51154100 0.3705710 0.61282000 a 8 $ OXYGEN (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 49.9809710 0.43012800 0.00000000 8.8965880 0.67891400 0.00000000 1.9452370 0.00000000 0.04947200 0.4933630 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 1.9452370 0.51154100 0.4933630 0.61282000 a 9 $ FLUORINE (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 63.7352020 0.43012800 0.00000000 11.3448340 0.67891400 0.00000000 2.4985480 0.00000000 0.04947200 0.6336980 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 2.4985480 0.51154100 0.6336980 0.61282000 a 10 $ NEON (4S,2P) -> [2S,1P] $ S-TYPE FUNCTIONS 4 2 0 79.1591680 0.43012800 0.00000000 14.0902920 0.67891400 0.00000000 3.1870760 0.00000000 0.04947200 0.8083270 0.00000000 0.96378200 $ P-TYPE FUNCTIONS 2 1 0 3.1870760 0.51154100 0.8083270 0.61282000 a 11 $ SODIUM (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 95.8910160 0.43012800 0.00000000 0.00000000 17.0685520 0.67891400 0.00000000 0.00000000 4.6533520 0.00000000 0.04947200 0.00000000 1.1802130 0.00000000 0.96378200 0.00000000 0.2840050 0.00000000 0.00000000 -0.29839900 0.0974390 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 4.6533520 0.51154100 0.00000000 1.1802130 0.61282000 0.00000000 0.2840050 0.00000000 0.34804700 0.0974390 0.00000000 0.72225200 a 12 $ MAGNESIUM (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 114.4231830 0.43012800 0.00000000 0.00000000 20.3672690 0.67891400 0.00000000 0.00000000 5.8443550 0.00000000 0.04947200 0.00000000 1.4822830 0.00000000 0.96378200 0.00000000 0.3178150 0.00000000 0.00000000 -0.29839900 0.1090390 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 5.8443550 0.51154100 0.00000000 1.4822830 0.61282000 0.00000000 0.3178150 0.00000000 0.34804700 0.1090390 0.00000000 0.72225200 a 13 $ ALUMINUM (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 134.3774610 0.43012800 0.00000000 0.00000000 23.9191200 0.67891400 0.00000000 0.00000000 7.3043300 0.00000000 0.04947200 0.00000000 1.8525710 0.00000000 0.96378200 0.00000000 0.3747870 0.00000000 0.00000000 -0.29839900 0.1285860 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 7.3043300 0.51154100 0.00000000 1.8525710 0.61282000 0.00000000 0.3747870 0.00000000 0.34804700 0.1285860 0.00000000 0.72225200 a 14 $ SILICON (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 155.9346910 0.43012800 0.00000000 0.00000000 27.7562960 0.67891400 0.00000000 0.00000000 8.9639960 0.00000000 0.04947200 0.00000000 2.2735060 0.00000000 0.96378200 0.00000000 0.4660350 0.00000000 0.00000000 -0.29839900 0.1598920 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 8.9639960 0.51154100 0.00000000 2.2735060 0.61282000 0.00000000 0.4660350 0.00000000 0.34804700 0.1598920 0.00000000 0.72225200 a 15 $ PHOSPHORUS (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 179.0948740 0.43012800 0.00000000 0.00000000 31.8787970 0.67891400 0.00000000 0.00000000 10.8341890 0.00000000 0.04947200 0.00000000 2.7478370 0.00000000 0.96378200 0.00000000 0.5872910 0.00000000 0.00000000 -0.29839900 0.2014940 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 10.8341890 0.51154100 0.00000000 2.7478370 0.61282000 0.00000000 0.5872910 0.00000000 0.34804700 0.2014940 0.00000000 0.72225200 a 16 $ SULFUR (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 203.8580090 0.43012800 0.00000000 0.00000000 36.2866230 0.67891400 0.00000000 0.00000000 12.8814430 0.00000000 0.04947200 0.00000000 3.2670740 0.00000000 0.96378200 0.00000000 0.7225530 0.00000000 0.00000000 -0.29839900 0.2479010 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 12.8814430 0.51154100 0.00000000 3.2670740 0.61282000 0.00000000 0.7225530 0.00000000 0.34804700 0.2479010 0.00000000 0.72225200 a 17 $ CHLORINE (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 229.9441040 0.43012800 0.00000000 0.00000000 40.9299350 0.67891400 0.00000000 0.00000000 15.0576100 0.00000000 0.04947200 0.00000000 3.8190080 0.00000000 0.96378200 0.00000000 0.8883460 0.00000000 0.00000000 -0.29839900 0.3047830 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 15.0576100 0.51154100 0.00000000 3.8190080 0.61282000 0.00000000 0.8883460 0.00000000 0.34804700 0.3047830 0.00000000 0.72225200 a 18 $ ARGON (6S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 6 3 0 257.8966190 0.43012800 0.00000000 0.00000000 45.9054680 0.67891400 0.00000000 0.00000000 17.4552940 0.00000000 0.04947200 0.00000000 4.4271240 0.00000000 0.96378200 0.00000000 1.0530930 0.00000000 0.00000000 -0.29839900 0.3613060 0.00000000 0.00000000 1.22798300 $ P-TYPE FUNCTIONS 4 2 0 17.4552940 0.51154100 0.00000000 4.4271240 0.61282000 0.00000000 1.0530930 0.00000000 0.34804700 0.3613060 0.00000000 0.72225200 a 19 $ POTASSIUM (8S,6P) -> [4S,3P] $ S-TYPE FUNCTIONS 8 4 0 295.0121465 0.43012850 0.00000000 0.00000000 0.00000000 52.5120134 0.67891353 0.00000000 0.00000000 0.00000000 20.2525924 0.00000000 0.04947177 0.00000000 0.00000000 5.1365922 0.00000000 0.96378241 0.00000000 0.00000000 1.4669665 0.00000000 0.00000000 -0.29839860 0.00000000 0.5033015 0.00000000 0.00000000 1.22798289 0.00000000 0.2540481 0.00000000 0.00000000 0.00000000 -0.66156030 0.1022398 0.00000000 0.00000000 0.00000000 1.51075413 $ P-TYPE FUNCTIONS 6 3 0 20.2525924 0.51154071 0.00000000 0.00000000 5.1365922 0.61281990 0.00000000 0.00000000 1.4669665 0.00000000 0.34804719 0.00000000 0.5033015 0.00000000 0.72225232 0.00000000 0.2540481 0.00000000 0.00000000 0.13098905 0.1022398 0.00000000 0.00000000 0.89464313 a 20 $ CALCIUM (8S,6P) -> [4S,3P] $ S-TYPE FUNCTIONS 8 4 0 326.5671727 0.43012850 0.00000000 0.00000000 0.00000000 58.1287921 0.67891353 0.00000000 0.00000000 0.00000000 23.0191510 0.00000000 0.04947177 0.00000000 0.00000000 5.8382645 0.00000000 0.96378241 0.00000000 0.00000000 1.7574695 0.00000000 0.00000000 -0.29839860 0.00000000 0.6029702 0.00000000 0.00000000 1.22798289 0.00000000 0.2297850 0.00000000 0.00000000 0.00000000 -0.66156030 0.0924753 0.00000000 0.00000000 0.00000000 1.51075413 $ P-TYPE FUNCTIONS 6 3 0 23.0191510 0.51154071 0.00000000 0.00000000 5.8382645 0.61281990 0.00000000 0.00000000 1.7574695 0.00000000 0.34804719 0.00000000 0.6029702 0.00000000 0.72225232 0.00000000 0.2297850 0.00000000 0.00000000 0.13098905 0.0924753 0.00000000 0.00000000 0.89464313 a 38 $ STRONTIUM (10S,8P,2D) -> [5S,4P,1D] $ S-TYPE FUNCTIONS 10 5 0 1185.7623300 0.43012850 0.00000000 0.00000000 0.00000000 0.00000000 211.0650970 0.67891353 0.00000000 0.00000000 0.00000000 0.00000000 101.8394821 0.00000000 0.04947177 0.00000000 0.00000000 0.00000000 25.8291818 0.00000000 0.96378241 0.00000000 0.00000000 0.00000000 12.5441116 0.00000000 0.00000000 -0.31217170 0.00000000 0.00000000 3.8797320 0.00000000 0.00000000 1.22539842 0.00000000 0.00000000 1.2405610 0.00000000 0.00000000 0.00000000 -0.66156030 0.00000000 0.4992547 0.00000000 0.00000000 0.00000000 1.51075413 0.00000000 0.2632281 0.00000000 0.00000000 0.00000000 0.00000000 -1.09368979 0.1273435 0.00000000 0.00000000 0.00000000 0.00000000 1.88137466 $ P-TYPE FUNCTIONS 8 4 0 101.8394821 0.51154071 0.00000000 0.00000000 0.00000000 25.8291818 0.61281990 0.00000000 0.00000000 0.00000000 12.5441116 0.00000000 0.29400252 0.00000000 0.00000000 3.8797320 0.00000000 0.78004159 0.00000000 0.00000000 1.2405610 0.00000000 0.00000000 0.13098905 0.00000000 0.4992547 0.00000000 0.00000000 0.89464313 0.00000000 0.2632281 0.00000000 0.00000000 0.00000000 -0.10474035 0.1273435 0.00000000 0.00000000 0.00000000 1.08762679 $ D-TYPE FUNCTIONS 2 1 0 12.5441116 0.60060425 3.8797320 0.52920406 ergo-3.8/basis/aug-pV7Z0000644000175000017500000011701013427502153011647 00000000000000$ Basis =aug-pV7Z $ Elements Supported $ H C N O F S $ $ REFERENCES $ Elements References $ -------- ---------- $ H: D. Feller $ C-F, S: D. Feller and K.A. Peterson, J. Chem. Phys. 110, 8384 (1999) $ D. Feller and J.A. Sordo, J. Chem. Phys. 113, 485 (2000) $ and Ed Valeev (k function exponents) $ Ne K. A. Peterson (to be published) $ $ Polarization and/or diffuse functions $ Elements References $ -------- --------- $ C - F: D. Feller and J. A. Sordo (to be published) $ S: k function exponents from Dr. Ed. Valeev $ a 1 $ HYDROGEN (14s,6p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ HYDROGEN (1s,1p,1d,1f,1g,1h,1i) $ S-TYPE FUNCTIONS 15 8 0 2762.51614000 0.00002200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1211.85844000 0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 531.61712000 0.00009440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.20938600 0.00017940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102.30411300 0.00058450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.87868890 0.00155910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.68734840 0.00438830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.63643073 0.01208630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.78862274 0.03253030 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.66199008 0.08405800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72908052 0.19342470 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31983248 0.35106410 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.14030386 0.35878220 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06154839 0.10608990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 7 0 8.15364800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.86227500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.82950800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.86661400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.41050300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.19445000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09210800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 6.03483300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.05695800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.54850900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.78440100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.39734000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.20127300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 5.89474000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.90294000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.42959000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.70402000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.34670400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 4.62267400 1.00000000 0.00000000 0.00000000 0.00000000 2.17112600 0.00000000 1.00000000 0.00000000 0.00000000 1.01971000 0.00000000 0.00000000 1.00000000 0.00000000 0.47892600 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 3 3 0 4.22370600 1.00000000 0.00000000 0.00000000 1.70506000 0.00000000 1.00000000 0.00000000 0.68831200 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 2 2 0 3.41400000 1.00000000 0.00000000 1.70700000 0.00000000 1.00000000 a 6 $ CARBON (18s,12p,6d,5f,4g,3h,2i,1k) -> [8s,7p,6d,5f,4g,3h, $ CARBON (1s,1p,1d,1f,1g,1h,1i,1k) $ S-TYPE FUNCTIONS 19 9 0 949028.80000 0.00000140 -0.00000030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142083.00000 0.00001100 -0.00000230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32332.47000 0.00005780 -0.00001230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9158.11700000 0.00024440 -0.00005200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2987.90900000 0.00089100 -0.00019000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1078.78800000 0.00290400 -0.00062000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 420.83080000 0.00863100 -0.00185500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 174.60030000 0.02352900 -0.00509200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76.18292000 0.05816100 -0.01291600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.63588000 0.12662400 -0.02923000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.27076000 0.23046500 -0.05841400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.85547900 0.31929700 -0.09665500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.88217200 0.27429500 -0.12606400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.92833400 0.10225200 -0.06172200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.83580600 0.00786200 0.18882800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.38629100 0.00000680 0.44611600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.17686000 0.00036900 0.41133500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08025200 -0.00001240 0.10655200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03210080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 8 0 765.45530000 0.00002720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 180.86280000 0.00024100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.71441000 0.00135700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.41625000 0.00562000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.40621400 0.01826700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.18719800 0.05001900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95587600 0.11640800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.94533600 0.21446600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.46276300 0.30116800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22679600 0.30804500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.11059200 0.18847500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05240000 0.03962200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01940700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 8.00280000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.66630000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.67960000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76950000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.35250000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.16150000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 3.51340000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.82140000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.94430000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.48960000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.25380000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09762000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 5 5 0 3.03630000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.67130000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.92000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.50640000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.22020000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 4 4 0 1.82730000 1.00000000 0.00000000 0.00000000 0.00000000 0.89990000 0.00000000 1.00000000 0.00000000 0.00000000 0.44320000 0.00000000 0.00000000 1.00000000 0.00000000 0.22160000 0.00000000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 3 3 0 3.28020000 1.00000000 0.00000000 0.00000000 0.67770000 0.00000000 1.00000000 0.00000000 0.33890000 0.00000000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 2 2 0 1.95600000 1.00000000 0.00000000 0.97800000 0.00000000 1.00000000 a 7 $ NITROGEN (18s,12p,6d,5f,4g,3h,2i,1k) -> [8s,7p,6d,5f,4g,3h, $ NITROGEN (1s,1p,1d,1f,1g,1h,1i,1k) $ S-TYPE FUNCTIONS 19 9 0 1296296.000 0.00000140 -0.00000031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194068.60000 0.00001100 -0.00000243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44160.57000 0.00005800 -0.00001279 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12507.72000 0.00024500 -0.00005399 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4080.47600000 0.00089300 -0.00019730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1473.14000000 0.00291300 -0.00064320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 574.60660000 0.00866400 -0.00192640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 238.37000000 0.02363500 -0.00529480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103.99360000 0.05851800 -0.01345880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.27944000 0.12772870 -0.03061290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.21871000 0.23287370 -0.06151130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.73569000 0.32111700 -0.10200550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.30885600 0.27131670 -0.12950140 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.63917700 0.09853080 -0.05370320 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.16576400 0.00788860 0.20297650 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53709100 0.00031250 0.44857470 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.24490400 0.00036400 0.40031386 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11027100 0.00007270 0.10245292 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01901220 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 8 0 1094.96000000 0.00002760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 258.66110000 0.00024500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.85255000 0.00139200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.96225000 0.00585900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.41121000 0.01941300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.98547100 0.05359980 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.80363000 0.12319560 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.35573600 0.22156900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.66239600 0.30240950 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32291200 0.30098640 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.15592100 0.18179180 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07282000 0.03874200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02697040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 8.59142980 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.03353510 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.89367850 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.88905090 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.41739480 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.19596000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07536920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 5.73890020 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.77241560 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.33933120 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.64701990 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.31257000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12021920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 5 5 0 5.53680240 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.58729080 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.20901440 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.56496000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.24563480 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 4 4 0 4.21812880 1.00000000 0.00000000 0.00000000 0.00000000 2.08714940 0.00000000 1.00000000 0.00000000 0.00000000 1.03273000 0.00000000 0.00000000 1.00000000 0.00000000 0.51636500 0.00000000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 3 3 0 3.45000000 1.00000000 0.00000000 0.00000000 1.58000000 0.00000000 1.00000000 0.00000000 0.79000000 0.00000000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 2 2 0 2.37900000 1.00000000 0.00000000 0.97700000 0.00000000 1.00000000 a 8 $ OXYGEN (18s,12p,6d,5f,4g,3h,2i,1k) -> [8s,7p,6d,5f,4g,3h, $ OXYGEN (1s,1p,1d,1f,1g,1h,1i,1k) $ S-TYPE FUNCTIONS 19 9 0 1678789.000 0.00000140 -0.00000030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 251388.20000 0.00001120 -0.00000250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57213.73000 0.00005890 -0.00001340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16207.44000 0.00024900 -0.00005600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5288.27600000 0.00090700 -0.00020600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1909.47800000 0.00295700 -0.00067200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 744.92310000 0.00879100 -0.00201300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 309.07550000 0.02398000 -0.00553500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 134.86450000 0.05938100 -0.01407900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.33129000 0.12965000 -0.03211300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28.83796000 0.23606400 -0.06467600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.94504000 0.32292100 -0.10715400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.89907700 0.26739500 -0.13243800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.43157700 0.09384400 -0.04565500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.53984000 0.00753300 0.21838400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70975100 0.00063200 0.45337900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.32304700 0.00035600 0.38735300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14422200 0.00003300 0.09586600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05547000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 8 0 1349.05900000 0.00003230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 319.45690000 0.00028600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103.78040000 0.00161600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.62821000 0.00678500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.66137000 0.02249900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.46416600 0.06167400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.50932500 0.13684500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.69568000 0.23248600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.82274200 0.29982100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39573300 0.28824400 0.00000000 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1.00000000 $ F-TYPE FUNCTIONS 6 6 0 6.91170870 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.41994490 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.69220430 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.83731040 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.41430500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17262700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 5 5 0 7.23799490 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.41575980 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.61196780 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.76072100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.34578200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 4 4 0 5.73310920 1.00000000 0.00000000 0.00000000 0.00000000 2.58248160 0.00000000 1.00000000 0.00000000 0.00000000 1.16328000 0.00000000 0.00000000 1.00000000 0.00000000 0.58164000 0.00000000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 3 3 0 4.81300000 1.00000000 0.00000000 0.00000000 2.07800000 0.00000000 1.00000000 0.00000000 1.03900000 0.00000000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 2 2 0 3.12300000 1.00000000 0.00000000 1.23200000 0.00000000 1.00000000 a 9 $ FLUORINE (18s,12p,6d,5f,4g,3h,2i,1k) -> [8s,7p,6d,5f,4g,3h, $ FLUORINE (1s,1p,1d,1f,1g,1h,1i,1k) $ S-TYPE FUNCTIONS 19 9 0 2115112.000 0.00000150 -0.00000034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 316699.70000 0.00001130 -0.00000262 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 72075.71000 0.00005950 -0.00001378 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20416.83000 0.00025140 -0.00005817 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6661.45800000 0.00091600 -0.00021242 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2405.18800000 0.00298600 -0.00069281 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 938.25950000 0.00888190 -0.00207460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 389.27100000 0.02423210 -0.00570974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169.84990000 0.06003010 -0.01453560 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.24367000 0.13113550 -0.03323500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.32874000 0.23856320 -0.06706620 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.57387000 0.32430750 -0.11098400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.69353000 0.26437630 -0.13414569 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.32176900 0.09028430 -0.03874090 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95952000 0.00725830 0.22972655 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.90318500 0.00082880 0.45572753 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.41040500 0.00034960 0.37782222 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.18202400 0.00004950 0.09134515 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07000900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 8 0 1687.71800000 0.00003460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 399.65170000 0.00030580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 129.82670000 0.00173130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.57826000 0.00729750 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.86193000 0.02431260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.36556400 0.06643410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.40997700 0.14451750 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.12837600 0.23838670 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.02828800 0.29853300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49075700 0.28114140 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.23007300 0.16997810 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10376600 0.03858190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03458900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 12.63449500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.11247920 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.95717430 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.43066000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.69214320 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33485400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13394200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 11.64432400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.57144690 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.66576410 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.27548520 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.61028000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.25428300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 5 5 0 8.28639530 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.91052160 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.84545620 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.87090900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.39586770 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 4 4 0 7.76269690 1.00000000 0.00000000 0.00000000 0.00000000 3.48103000 0.00000000 1.00000000 0.00000000 0.00000000 1.56100000 0.00000000 0.00000000 1.00000000 0.00000000 0.78050000 0.00000000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 3 3 0 5.53000000 1.00000000 0.00000000 0.00000000 2.16000000 0.00000000 1.00000000 0.00000000 1.08000000 0.00000000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 2 2 0 4.25200000 1.00000000 0.00000000 1.59700000 0.00000000 1.00000000 a 16 $ SULFUR (27s,18p,6d,5f,4g,3h,2i) -> [9s,8p,6d,5f,4g,3h,2i] $ SULFUR (1s,1p,1d,1f,1g,1h,1i,1k) $ S-TYPE FUNCTIONS 28 10 0 7010036.000 0.00000144 0.00000040 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3489316.100 -0.00000084 -0.00000023 0.00000007 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1736842.200 0.00000487 0.00000134 -0.00000039 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 864530.73000 0.00000324 0.00000090 -0.00000026 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 430328.89000 0.00001677 0.00000462 -0.00000135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 214200.54000 0.00003101 0.00000859 -0.00000246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 106620.48000 0.00008299 0.00002287 -0.00000670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 53071.41800 0.00018998 0.00005262 -0.00001514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26416.83300 0.00046151 0.00012735 -0.00003725 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13149.24500 0.00109453 0.00030346 -0.00008752 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6545.16920000 0.00260899 0.00072242 -0.00021103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3257.92390000 0.00617574 0.00172202 -0.00049767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1621.66450000 0.01445889 0.00405412 -0.00118409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 807.19984000 0.03317485 0.00947568 -0.00274744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 401.79186000 0.07281164 0.02142544 -0.00628040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 199.99595000 0.14722397 0.04619495 -0.01351581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.54999800 0.25414432 0.08991402 -0.02681891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.55201500 0.32475053 0.14633296 -0.04427986 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.66501500 0.23087468 0.14901478 -0.04765514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.27726000 0.05943019 -0.01618619 0.00691916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.11112980 0.00385230 -0.34468164 0.12757185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.04187650 0.00075199 -0.52421828 0.28824893 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.51412470 0.00009617 -0.23896904 0.23272097 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.75367082 -0.00004848 -0.01729755 -0.17946048 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37514725 0.00000591 -0.00329758 -0.51838584 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.18673332 -0.00001635 0.00047299 -0.42853809 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09294839 0.00000155 -0.00033072 -0.12549471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03717900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 19 9 0 9780.02620000 0.00001440 0.00000365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4800.63720000 0.00001477 0.00000384 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2356.44750000 0.00010012 0.00002528 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1156.68910000 0.00029000 0.00007447 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 567.77400000 0.00104158 0.00026448 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 278.69833000 0.00340378 0.00087332 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.80225000 0.01084117 0.00277783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.15094300 0.03194232 0.00829274 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.96180500 0.08489476 0.02235852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.17967700 0.18567412 0.05026191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.94197890 0.30467902 0.08432212 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.89841080 0.34545154 0.10275513 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.91357930 0.20219233 0.04394066 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.93930221 0.03827089 -0.15166213 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.46106719 0.00327420 -0.34553064 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22632008 0.00015021 -0.38491544 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.11109179 0.00047904 -0.23270520 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.05453067 -0.00003182 -0.05285254 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02181200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 8.11574690 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.65953330 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.65014800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.74408080 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.33551910 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15129150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03438000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 1.73214830 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77709660 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.34863010 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.15640650 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07016890 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02193000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 5 5 0 1.59998680 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.98098520 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.60146240 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.36876910 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.18438000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 4 4 0 1.53475710 1.00000000 0.00000000 0.00000000 0.00000000 0.91572620 0.00000000 1.00000000 0.00000000 0.00000000 0.54637600 0.00000000 0.00000000 1.00000000 0.00000000 0.30354000 0.00000000 0.00000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 3 3 0 1.50000000 1.00000000 0.00000000 0.00000000 0.75700000 0.00000000 1.00000000 0.00000000 0.44500000 0.00000000 0.00000000 1.00000000 $ K-TYPE FUNCTIONS 2 2 0 1.20900000 1.00000000 0.00000000 0.71100000 0.00000000 1.00000000 ergo-3.8/basis/Turbomole-TZVP0000644000175000017500000022622713427502153013053 00000000000000$ Basis = Turbomole-TZVP $ $ Supported Elements $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca $ Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCE $ Elements References $ -------- ---------- $ Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $*********************************************************************** a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 3 $ LITHIUM (11s) -> [5s] $ LITHIUM (1p) $ S-TYPE FUNCTIONS 11 5 0 6269.26280100 0.00020541 0.00000000 0.00000000 0.00000000 0.00000000 940.31612430 0.00159166 0.00000000 0.00000000 0.00000000 0.00000000 214.22107530 0.00828698 0.00000000 0.00000000 0.00000000 0.00000000 60.75984018 0.03385637 0.00000000 0.00000000 0.00000000 0.00000000 19.91515203 0.11103226 0.00000000 0.00000000 0.00000000 0.00000000 7.31715098 0.27449383 0.00000000 0.00000000 0.00000000 0.00000000 2.97246742 0.00000000 0.23792456 0.00000000 0.00000000 0.00000000 1.26398523 0.00000000 0.30765412 0.00000000 0.00000000 0.00000000 0.51427490 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07703089 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02893890 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.17000000 1.00000000 a 4 $ BERYLLIUM (11s) -> [5s] $ BERYLLIUM (2p) $ S-TYPE FUNCTIONS 11 5 0 4700.23656300 0.00023584 0.00000000 0.00000000 0.00000000 0.00000000 704.82845620 0.00182438 0.00000000 0.00000000 0.00000000 0.00000000 160.43110480 0.00939661 0.00000000 0.00000000 0.00000000 0.00000000 45.42534734 0.03690892 0.00000000 0.00000000 0.00000000 0.00000000 14.79833412 0.10897561 0.00000000 0.00000000 0.00000000 0.00000000 5.35124525 0.21694285 0.00000000 0.00000000 0.00000000 0.00000000 2.15420448 0.00000000 0.44695409 0.00000000 0.00000000 0.00000000 0.93363744 0.00000000 0.20866986 0.00000000 0.00000000 0.00000000 0.18791433 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.74648268 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265048 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 3.63169172 -0.02903400 0.00000000 0.71695694 -0.16877854 0.00000000 0.19541933 -0.51403420 0.00000000 0.60515466 0.00000000 1.00000000 a 5 $ BORON (11s,6p) -> [5s,3p] $ BORON (1d) $ S-TYPE FUNCTIONS 11 5 0 8564.86606900 0.00022837 0.00000000 0.00000000 0.00000000 0.00000000 1284.15162600 0.00176826 0.00000000 0.00000000 0.00000000 0.00000000 292.27871600 0.00914071 0.00000000 0.00000000 0.00000000 0.00000000 82.77546918 0.03634264 0.00000000 0.00000000 0.00000000 0.00000000 27.01793927 0.11063458 0.00000000 0.00000000 0.00000000 0.00000000 9.81496197 0.23367344 0.00000000 0.00000000 0.00000000 0.00000000 3.93185591 0.00000000 0.41818778 0.00000000 0.00000000 0.00000000 1.65955997 0.00000000 0.22325474 0.00000000 0.00000000 0.00000000 0.35762965 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14246278 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06056059 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.45387580 0.00502656 0.00000000 0.00000000 5.10450583 0.03280174 0.00000000 0.00000000 1.49860813 0.13151231 0.00000000 0.00000000 0.50927831 0.33197168 0.00000000 0.00000000 0.18147078 0.00000000 1.00000000 0.00000000 0.06462189 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.50000000 1.00000000 a 6 $ CARBON (11s,6p) -> [5s,3p] $ CARBON (1d) $ S-TYPE FUNCTIONS 11 5 0 13575.34968 0.00022246 0.00000000 0.00000000 0.00000000 0.00000000 2035.23336800 0.00172327 0.00000000 0.00000000 0.00000000 0.00000000 463.22562360 0.00892557 0.00000000 0.00000000 0.00000000 0.00000000 131.20019600 0.03572798 0.00000000 0.00000000 0.00000000 0.00000000 42.85301589 0.11076260 0.00000000 0.00000000 0.00000000 0.00000000 15.58418577 0.24295628 0.00000000 0.00000000 0.00000000 0.00000000 6.20671385 0.00000000 0.41440263 0.00000000 0.00000000 0.00000000 2.57648965 0.00000000 0.23744969 0.00000000 0.00000000 0.00000000 0.57696339 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22972831 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09516444 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.69723224 0.00533337 0.00000000 0.00000000 7.95826228 0.03586411 0.00000000 0.00000000 2.37808269 0.14215873 0.00000000 0.00000000 0.81433208 0.34270472 0.00000000 0.00000000 0.28887547 0.00000000 1.00000000 0.00000000 0.10056824 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.80000000 1.00000000 a 7 $ NITROGEN (11s,6p) -> [5s,3p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 11 5 0 19730.80065 0.00021888 0.00000000 0.00000000 0.00000000 0.00000000 2957.89587500 0.00169607 0.00000000 0.00000000 0.00000000 0.00000000 673.22133600 0.00879546 0.00000000 0.00000000 0.00000000 0.00000000 190.68249490 0.03535938 0.00000000 0.00000000 0.00000000 0.00000000 62.29544190 0.11095789 0.00000000 0.00000000 0.00000000 0.00000000 22.65416118 0.24982973 0.00000000 0.00000000 0.00000000 0.00000000 8.97914774 0.00000000 0.40623896 0.00000000 0.00000000 0.00000000 3.68630024 0.00000000 0.24338217 0.00000000 0.00000000 0.00000000 0.84660077 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33647134 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13647654 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.20038051 0.00555524 0.00000000 0.00000000 11.34679054 0.03805238 0.00000000 0.00000000 3.42739724 0.14953671 0.00000000 0.00000000 1.17855251 0.34949305 0.00000000 0.00000000 0.41642205 0.00000000 1.00000000 0.00000000 0.14260826 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (11s,6p) -> [5s,3p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 11 5 0 27032.38263 0.00021726 0.00000000 0.00000000 0.00000000 0.00000000 4052.38713900 0.00168387 0.00000000 0.00000000 0.00000000 0.00000000 922.32722710 0.00873956 0.00000000 0.00000000 0.00000000 0.00000000 261.24070990 0.03523997 0.00000000 0.00000000 0.00000000 0.00000000 85.35464135 0.11153519 0.00000000 0.00000000 0.00000000 0.00000000 31.03503524 0.25588954 0.00000000 0.00000000 0.00000000 0.00000000 12.26086073 0.00000000 0.39768731 0.00000000 0.00000000 0.00000000 4.99870760 0.00000000 0.24627849 0.00000000 0.00000000 0.00000000 1.17031082 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.46474741 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.18504536 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.27495480 0.00606851 0.00000000 0.00000000 14.62704938 0.04191258 0.00000000 0.00000000 4.45012235 0.16153841 0.00000000 0.00000000 1.52757996 0.35706951 0.00000000 0.00000000 0.52935118 0.00000000 1.00000000 0.00000000 0.17478421 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.20000000 1.00000000 a 9 $ FLUORINE (11s,6p) -> [5s,3p] $ FLUORINE (1d) $ S-TYPE FUNCTIONS 11 5 0 35479.10044 0.00021545 0.00000000 0.00000000 0.00000000 0.00000000 5318.47289800 0.00167007 0.00000000 0.00000000 0.00000000 0.00000000 1210.48109800 0.00867332 0.00000000 0.00000000 0.00000000 0.00000000 342.85518140 0.03504993 0.00000000 0.00000000 0.00000000 0.00000000 112.01943180 0.11165320 0.00000000 0.00000000 0.00000000 0.00000000 40.71474025 0.25988507 0.00000000 0.00000000 0.00000000 0.00000000 16.03967811 0.00000000 0.39422967 0.00000000 0.00000000 0.00000000 6.50381867 0.00000000 0.24998239 0.00000000 0.00000000 0.00000000 1.54404775 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.61223453 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.24027980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.23390048 0.00636860 0.00000000 0.00000000 18.59401074 0.04430314 0.00000000 0.00000000 5.68679026 0.16867249 0.00000000 0.00000000 1.95110063 0.36166346 0.00000000 0.00000000 0.66970211 0.00000000 1.00000000 0.00000000 0.21651300 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.40000000 1.00000000 a 10 $ NEON (11s,6p) -> [5s,3p] $ NEON (1d) $ S-TYPE FUNCTIONS 11 5 0 45069.46402 0.00021687 0.00000000 0.00000000 0.00000000 0.00000000 6755.97686600 0.00168127 0.00000000 0.00000000 0.00000000 0.00000000 1537.65028600 0.00873561 0.00000000 0.00000000 0.00000000 0.00000000 435.51697670 0.03536127 0.00000000 0.00000000 0.00000000 0.00000000 142.28655640 0.11321521 0.00000000 0.00000000 0.00000000 0.00000000 51.69215380 0.26654653 0.00000000 0.00000000 0.00000000 0.00000000 20.31587049 0.00000000 0.39631960 0.00000000 0.00000000 0.00000000 8.20219426 0.00000000 0.25582811 0.00000000 0.00000000 0.00000000 1.96812763 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.77904756 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.30229502 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.78299603 0.00655692 0.00000000 0.00000000 23.17612410 0.04588801 0.00000000 0.00000000 7.11639459 0.17331288 0.00000000 0.00000000 2.44187114 0.36475268 0.00000000 0.00000000 0.83389606 0.00000000 1.00000000 0.00000000 0.26607311 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.88800000 1.00000000 a 11 $ SODIUM (14s,6p) -> [5s,2p] $ SODIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 26041.10993 0.00061806 0.00000000 0.00000000 0.00000000 0.00000000 3906.12685500 0.00477486 0.00000000 0.00000000 0.00000000 0.00000000 888.97454990 0.02447168 0.00000000 0.00000000 0.00000000 0.00000000 251.45497960 0.09475539 0.00000000 0.00000000 0.00000000 0.00000000 81.65014351 0.26867497 0.00000000 0.00000000 0.00000000 0.00000000 28.90415840 0.47925475 0.00000000 0.00000000 0.00000000 0.00000000 10.62578293 0.33248591 0.00000000 0.00000000 0.00000000 0.00000000 53.76941018 0.00000000 0.01952773 0.00000000 0.00000000 0.00000000 16.30824302 0.00000000 0.09264801 0.00000000 0.00000000 0.00000000 2.37303841 0.00000000 -0.39938670 0.00000000 0.00000000 0.00000000 0.95730773 0.00000000 0.00000000 1.64285954 0.00000000 0.00000000 0.40806461 0.00000000 0.00000000 0.55692597 0.00000000 0.00000000 0.04996758 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01926862 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 138.07979990 0.00579519 0.00000000 0.00000000 32.23270039 0.04162085 0.00000000 0.00000000 9.98160754 0.16281917 0.00000000 0.00000000 3.48220339 0.36011785 0.00000000 0.00000000 1.22991346 0.44858980 0.00000000 0.00000000 0.41743959 0.00000000 1.00000000 0.00000000 0.52000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (14s,6p) -> [5s,2p] $ MAGNESIUM (1p) $ S-TYPE FUNCTIONS 14 5 0 31438.34955 0.00060912 0.00000000 0.00000000 0.00000000 0.00000000 4715.51533500 0.00470662 0.00000000 0.00000000 0.00000000 0.00000000 1073.16292500 0.02413582 0.00000000 0.00000000 0.00000000 0.00000000 303.57238770 0.09362896 0.00000000 0.00000000 0.00000000 0.00000000 98.62625104 0.26646742 0.00000000 0.00000000 0.00000000 0.00000000 34.94380842 0.47890930 0.00000000 0.00000000 0.00000000 0.00000000 12.85978520 0.33698490 0.00000000 0.00000000 0.00000000 0.00000000 64.87691300 0.00000000 0.01918089 0.00000000 0.00000000 0.00000000 19.72552078 0.00000000 0.09091370 0.00000000 0.00000000 0.00000000 2.89518043 0.00000000 -0.39563756 0.00000000 0.00000000 0.00000000 1.19604547 0.00000000 0.00000000 1.68276034 0.00000000 0.00000000 0.54329451 0.00000000 0.00000000 0.52141092 0.00000000 0.00000000 0.10099104 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03686573 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 3 0 179.87189610 0.00537995 0.00000000 0.00000000 42.12006938 0.03931801 0.00000000 0.00000000 13.12050303 0.15740129 0.00000000 0.00000000 4.62575036 0.35919094 0.00000000 0.00000000 1.66952110 0.45533379 0.00000000 0.00000000 0.58551012 0.00000000 1.00000000 0.00000000 0.18914796 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (14s,9p) -> [5s,4p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 14 5 0 37792.55077 0.00057048 0.00000000 0.00000000 0.00000000 0.00000000 5668.06821700 0.00440930 0.00000000 0.00000000 0.00000000 0.00000000 1289.85828400 0.02263097 0.00000000 0.00000000 0.00000000 0.00000000 364.86596030 0.08802564 0.00000000 0.00000000 0.00000000 0.00000000 118.57631510 0.25223702 0.00000000 0.00000000 0.00000000 0.00000000 42.02486760 0.45960547 0.00000000 0.00000000 0.00000000 0.00000000 15.49950163 0.33277886 0.00000000 0.00000000 0.00000000 0.00000000 75.20802660 0.00000000 0.01925056 0.00000000 0.00000000 0.00000000 23.03140897 0.00000000 0.08790674 0.00000000 0.00000000 0.00000000 3.63487976 0.00000000 -0.34246705 0.00000000 0.00000000 0.00000000 1.60650500 0.00000000 0.00000000 1.51062661 0.00000000 0.00000000 0.76103395 0.00000000 0.00000000 0.58071016 0.00000000 0.00000000 0.16556709 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06004158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 452.52303190 0.00231108 0.00000000 0.00000000 0.00000000 107.08195050 0.01856864 0.00000000 0.00000000 0.00000000 34.13102125 0.08721624 0.00000000 0.00000000 0.00000000 12.58703743 0.26902102 0.00000000 0.00000000 0.00000000 4.98119197 0.52128324 0.00000000 0.00000000 0.00000000 2.00703509 0.60271687 0.00000000 0.00000000 0.00000000 0.80083714 0.00000000 1.00000000 0.00000000 0.00000000 0.20178927 0.00000000 0.00000000 1.00000000 0.00000000 0.05789555 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.30000000 1.00000000 a 14 $ SILICON (14s,9p) -> [5s,4p] $ SILICON (1d) $ S-TYPE FUNCTIONS 14 5 0 44773.35808 0.00055915 0.00000000 0.00000000 0.00000000 0.00000000 6717.19921000 0.00432060 0.00000000 0.00000000 0.00000000 0.00000000 1528.89603200 0.02218710 0.00000000 0.00000000 0.00000000 0.00000000 432.54746590 0.08648925 0.00000000 0.00000000 0.00000000 0.00000000 140.61505230 0.24939890 0.00000000 0.00000000 0.00000000 0.00000000 49.85763672 0.46017197 0.00000000 0.00000000 0.00000000 0.00000000 18.43497489 0.34250237 0.00000000 0.00000000 0.00000000 0.00000000 86.53388611 0.00000000 0.02130006 0.00000000 0.00000000 0.00000000 26.62460685 0.00000000 0.09467614 0.00000000 0.00000000 0.00000000 4.49530572 0.00000000 -0.32616265 0.00000000 0.00000000 0.00000000 2.10350457 0.00000000 0.00000000 1.39808039 0.00000000 0.00000000 1.01060949 0.00000000 0.00000000 0.63865787 0.00000000 0.00000000 0.23701751 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08570341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 394.47503630 0.00262857 0.00000000 0.00000000 0.00000000 93.13768310 0.02055626 0.00000000 0.00000000 0.00000000 29.51960874 0.09207026 0.00000000 0.00000000 0.00000000 10.78166379 0.25565890 0.00000000 0.00000000 0.00000000 4.16265748 0.42111707 0.00000000 0.00000000 0.00000000 1.62479730 0.34401746 0.00000000 0.00000000 0.00000000 0.54306660 0.00000000 1.00000000 0.00000000 0.00000000 0.20582074 0.00000000 0.00000000 1.00000000 0.00000000 0.07005349 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.35000000 1.00000000 a 15 $ PHOSPHORUS (14s,9p) -> [5s,4p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 14 5 0 52426.99923 0.00055207 0.00000000 0.00000000 0.00000000 0.00000000 7863.26605500 0.00426786 0.00000000 0.00000000 0.00000000 0.00000000 1789.52273300 0.02193153 0.00000000 0.00000000 0.00000000 0.00000000 506.27300160 0.08566717 0.00000000 0.00000000 0.00000000 0.00000000 164.60698550 0.24840687 0.00000000 0.00000000 0.00000000 0.00000000 58.39191872 0.46336754 0.00000000 0.00000000 0.00000000 0.00000000 21.64366320 0.35350558 0.00000000 0.00000000 0.00000000 0.00000000 99.01383762 0.00000000 0.02189568 0.00000000 0.00000000 0.00000000 30.55043982 0.00000000 0.09565047 0.00000000 0.00000000 0.00000000 5.45370877 0.00000000 -0.29454270 0.00000000 0.00000000 0.00000000 2.65033626 0.00000000 0.00000000 1.32943812 0.00000000 0.00000000 1.27266889 0.00000000 0.00000000 0.66109396 0.00000000 0.00000000 0.31645005 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11417467 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 472.27219250 0.00257106 0.00000000 0.00000000 0.00000000 111.58882760 0.02025030 0.00000000 0.00000000 0.00000000 35.44593642 0.09158072 0.00000000 0.00000000 0.00000000 12.99077688 0.25749454 0.00000000 0.00000000 0.00000000 5.04862217 0.42862900 0.00000000 0.00000000 0.00000000 1.99340496 0.34359818 0.00000000 0.00000000 0.00000000 0.66527284 0.00000000 1.00000000 0.00000000 0.00000000 0.25516832 0.00000000 0.00000000 1.00000000 0.00000000 0.09035776 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.45000000 1.00000000 a 16 $ SULFUR (14s,9p) -> [5s,4p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 14 5 0 60700.92810 0.00054696 0.00000000 0.00000000 0.00000000 0.00000000 9102.61068500 0.00422972 0.00000000 0.00000000 0.00000000 0.00000000 2071.41660100 0.02174782 0.00000000 0.00000000 0.00000000 0.00000000 586.02476820 0.08510005 0.00000000 0.00000000 0.00000000 0.00000000 190.55395020 0.24799128 0.00000000 0.00000000 0.00000000 0.00000000 67.63038426 0.46703640 0.00000000 0.00000000 0.00000000 0.00000000 25.12730691 0.36434588 0.00000000 0.00000000 0.00000000 0.00000000 112.57463010 0.00000000 0.02167004 0.00000000 0.00000000 0.00000000 34.79555422 0.00000000 0.09360230 0.00000000 0.00000000 0.00000000 6.51155562 0.00000000 -0.26068001 0.00000000 0.00000000 0.00000000 3.23990323 0.00000000 0.00000000 1.28420894 0.00000000 0.00000000 1.54771609 0.00000000 0.00000000 0.66036417 0.00000000 0.00000000 0.40541030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14550651 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 564.36716030 0.00247968 0.00000000 0.00000000 0.00000000 133.42624380 0.01967793 0.00000000 0.00000000 0.00000000 42.46827119 0.08998001 0.00000000 0.00000000 0.00000000 15.61652758 0.25705881 0.00000000 0.00000000 0.00000000 6.10939885 0.43515167 0.00000000 0.00000000 0.00000000 2.44041602 0.34883241 0.00000000 0.00000000 0.00000000 0.83882201 0.00000000 1.00000000 0.00000000 0.00000000 0.31288747 0.00000000 0.00000000 1.00000000 0.00000000 0.10770109 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.55000000 1.00000000 a 17 $ CHLORINE (14s,9p) -> [5s,4p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 14 5 0 69507.99094 0.00054315 0.00000000 0.00000000 0.00000000 0.00000000 10426.15688 0.00419905 0.00000000 0.00000000 0.00000000 0.00000000 2373.23340600 0.02159214 0.00000000 0.00000000 0.00000000 0.00000000 671.56420070 0.08459885 0.00000000 0.00000000 0.00000000 0.00000000 218.41999790 0.24757250 0.00000000 0.00000000 0.00000000 0.00000000 77.57224971 0.47016930 0.00000000 0.00000000 0.00000000 0.00000000 28.88881528 0.37436371 0.00000000 0.00000000 0.00000000 0.00000000 127.10527180 0.00000000 0.02518217 0.00000000 0.00000000 0.00000000 39.33958296 0.00000000 0.10786112 0.00000000 0.00000000 0.00000000 7.67406800 0.00000000 -0.27408822 0.00000000 0.00000000 0.00000000 3.87456276 0.00000000 0.00000000 1.32138750 0.00000000 0.00000000 1.83858326 0.00000000 0.00000000 0.68636955 0.00000000 0.00000000 0.50229058 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17962723 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 666.50423280 0.00236327 0.00000000 0.00000000 0.00000000 157.64241690 0.01887930 0.00000000 0.00000000 0.00000000 50.26252098 0.08720634 0.00000000 0.00000000 0.00000000 18.53607811 0.25285613 0.00000000 0.00000000 0.00000000 7.29405328 0.43507155 0.00000000 0.00000000 0.00000000 2.94332490 0.35026513 0.00000000 0.00000000 0.00000000 1.04049708 0.00000000 1.00000000 0.00000000 0.00000000 0.38456415 0.00000000 0.00000000 1.00000000 0.00000000 0.13069643 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.65000000 1.00000000 a 18 $ ARGON (14s,9p) -> [5s,4p] $ ARGON (1d) $ S-TYPE FUNCTIONS 14 5 0 79111.42300 0.00051029 0.00000000 0.00000000 0.00000000 0.00000000 11864.74601 0.00394630 0.00000000 0.00000000 0.00000000 0.00000000 2700.16429700 0.02030707 0.00000000 0.00000000 0.00000000 0.00000000 763.95943480 0.07969183 0.00000000 0.00000000 0.00000000 0.00000000 248.45150560 0.23420624 0.00000000 0.00000000 0.00000000 0.00000000 88.28358100 0.44833849 0.00000000 0.00000000 0.00000000 0.00000000 32.94860707 0.36408167 0.00000000 0.00000000 0.00000000 0.00000000 142.55358000 0.00000000 0.02638741 0.00000000 0.00000000 0.00000000 44.16368801 0.00000000 0.11226434 0.00000000 0.00000000 0.00000000 8.95249950 0.00000000 -0.26178922 0.00000000 0.00000000 0.00000000 4.55469209 0.00000000 0.00000000 1.30024850 0.00000000 0.00000000 2.14440790 0.00000000 0.00000000 0.67197237 0.00000000 0.00000000 0.60708777 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21651432 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 776.77542000 0.00220280 0.00000000 0.00000000 0.00000000 183.80107020 0.01769418 0.00000000 0.00000000 0.00000000 58.69400317 0.08243129 0.00000000 0.00000000 0.00000000 21.70159170 0.24207279 0.00000000 0.00000000 0.00000000 8.58214896 0.42263558 0.00000000 0.00000000 0.00000000 3.49226792 0.34151806 0.00000000 0.00000000 0.00000000 1.26374270 0.00000000 1.00000000 0.00000000 0.00000000 0.46607870 0.00000000 0.00000000 1.00000000 0.00000000 0.15766003 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.96900000 1.00000000 a 19 $ POTASSIUM (17s,10p) -> [6s,3p] $ POTASSIUM (1p) $ S-TYPE FUNCTIONS 17 6 0 153976.18330 0.00023663 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23082.49767 0.00183429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5253.23447500 0.00953105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1486.95501300 0.03863841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 484.06333730 0.12480769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 173.56653980 0.29278861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.11638146 0.40633426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.33950205 0.20077216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172.87693570 0.00000000 -0.02420096 0.00000000 0.00000000 0.00000000 0.00000000 53.05864906 0.00000000 -0.11553095 0.00000000 0.00000000 0.00000000 0.00000000 7.92127540 0.00000000 0.57455545 0.00000000 0.00000000 0.00000000 0.00000000 3.21088805 0.00000000 0.57023185 0.00000000 0.00000000 0.00000000 0.00000000 4.56620709 0.00000000 0.00000000 -0.22615763 0.00000000 0.00000000 0.00000000 0.70209907 0.00000000 0.00000000 0.75528392 0.00000000 0.00000000 0.00000000 0.28258943 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03580582 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01581921 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 728.18449870 0.00261507 0.00000000 0.00000000 0.00000000 172.13265060 0.02067363 0.00000000 0.00000000 0.00000000 54.82984707 0.09320560 0.00000000 0.00000000 0.00000000 20.16626649 0.25436518 0.00000000 0.00000000 0.00000000 7.86107288 0.39131133 0.00000000 0.00000000 0.00000000 3.11052131 0.22481346 0.00000000 0.00000000 0.00000000 11.75733749 0.00000000 -0.02577729 0.00000000 0.00000000 1.51396174 0.00000000 0.57359429 0.00000000 0.00000000 0.58328592 0.00000000 1.07983200 0.00000000 0.00000000 0.21570478 0.00000000 0.00000000 1.00000000 0.00000000 0.41737000 0.00000000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (17s,10p) -> [6s,3p] $ CALCIUM (1p) $ S-TYPE FUNCTIONS 17 6 0 172517.32680 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25861.51927 0.00180765 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5885.66186700 0.00939438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1665.97300300 0.03810841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.36718150 0.12331204 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194.57803490 0.29004471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.30359764 0.40587151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.57406259 0.20398411 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.20074660 0.00000000 -0.02441976 0.00000000 0.00000000 0.00000000 0.00000000 58.84029988 0.00000000 -0.11547027 0.00000000 0.00000000 0.00000000 0.00000000 8.96425409 0.00000000 0.56356637 0.00000000 0.00000000 0.00000000 0.00000000 3.68569605 0.00000000 0.56709683 0.00000000 0.00000000 0.00000000 0.00000000 5.24642897 0.00000000 0.00000000 -0.22825334 0.00000000 0.00000000 0.00000000 0.84862622 0.00000000 0.00000000 0.72625219 0.00000000 0.00000000 0.00000000 0.36743301 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06682158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02675973 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 836.97262060 0.00252583 0.00000000 0.00000000 0.0000000 197.93040140 0.02007651 0.00000000 0.00000000 0.0000000 63.13555805 0.09130299 0.00000000 0.00000000 0.0000000 23.28268717 0.25247030 0.00000000 0.00000000 0.0000000 9.11764449 0.39426326 0.00000000 0.00000000 0.0000000 3.63361201 0.23011559 0.00000000 0.00000000 0.0000000 13.49416312 0.00000000 -0.02649502 0.00000000 0.0000000 1.81392598 0.00000000 0.55088108 0.00000000 0.0000000 0.71981826 0.00000000 1.02806166 0.00000000 0.0000000 0.27629577 0.00000000 0.00000000 1.00000000 0.0000000 0.74979000 0.00000000 0.00000000 0.00000000 1.0000000 a 21 $ SCANDIUM (17s,10p,6d) -> [6s,3p,3d] $ SCANDIUM (1p) $ S-TYPE FUNCTIONS 17 6 0 191612.91870 0.00023076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28723.85036 0.00178903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6537.01164900 0.00929904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1850.30971700 0.03773944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 602.38855160 0.12227148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 216.17324770 0.28814821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.71251788 0.40517543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.90870719 0.20566020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.34393230 0.00000000 -0.02452799 0.00000000 0.00000000 0.00000000 0.00000000 65.12892014 0.00000000 -0.11570158 0.00000000 0.00000000 0.00000000 0.00000000 10.03431153 0.00000000 0.55995283 0.00000000 0.00000000 0.00000000 0.00000000 4.15968846 0.00000000 0.56087765 0.00000000 0.00000000 0.00000000 0.00000000 6.00090416 0.00000000 0.00000000 -0.22840494 0.00000000 0.00000000 0.00000000 0.98255784 0.00000000 0.00000000 0.71948970 0.00000000 0.00000000 0.00000000 0.42483193 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07718546 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03014722 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 947.34122820 0.00247372 0.00000000 0.00000000 0.00000000 224.09699730 0.01974297 0.00000000 0.00000000 0.00000000 71.56033488 0.09035715 0.00000000 0.00000000 0.00000000 26.44482449 0.25201602 0.00000000 0.00000000 0.00000000 10.39379829 0.39675536 0.00000000 0.00000000 0.00000000 4.16063046 0.23208625 0.00000000 0.00000000 0.00000000 15.56573714 0.00000000 -0.02712942 0.00000000 0.00000000 2.11215449 0.00000000 0.55109257 0.00000000 0.00000000 0.84184709 0.00000000 1.00906358 0.00000000 0.00000000 0.32297543 0.00000000 0.00000000 1.00000000 0.00000000 0.89748000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 30.98939099 0.01190284 0.00000000 0.00000000 8.69054651 0.06765586 0.00000000 0.00000000 2.95202563 0.21332540 0.00000000 0.00000000 1.07619108 0.38391076 0.00000000 0.00000000 0.38338915 0.00000000 0.43354716 0.00000000 0.12534686 0.00000000 0.00000000 0.24509264 a 22 $ TITANIUM (17s,10p,6d) -> [6s,3p,3d] $ TITANIUM (1p) $ S-TYPE FUNCTIONS 17 6 0 211575.69030 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31714.94506 0.00180797 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7217.54765400 0.00939843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2042.93942500 0.03815685 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 665.12896210 0.12374757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 238.74942260 0.29208551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.50869100 0.41226801 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.40391921 0.21090534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 232.72624610 0.00000000 -0.02492014 0.00000000 0.00000000 0.00000000 0.00000000 71.79120971 0.00000000 -0.11746490 0.00000000 0.00000000 0.00000000 0.00000000 11.15853462 0.00000000 0.56503342 0.00000000 0.00000000 0.00000000 0.00000000 4.65481354 0.00000000 0.56211102 0.00000000 0.00000000 0.00000000 0.00000000 6.80346292 0.00000000 0.00000000 -0.23011425 0.00000000 0.00000000 0.00000000 1.12010764 0.00000000 0.00000000 0.72103187 0.00000000 0.00000000 0.00000000 0.48080119 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08515727 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265748 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1063.14747300 0.00246908 0.00000000 0.00000000 0.00000000 251.56507060 0.01977335 0.00000000 0.00000000 0.00000000 80.40855485 0.09098798 0.00000000 0.00000000 0.00000000 29.76819327 0.25559900 0.00000000 0.00000000 0.00000000 11.73683056 0.40489387 0.00000000 0.00000000 0.00000000 4.71423752 0.23693403 0.00000000 0.00000000 0.00000000 17.79680370 0.00000000 -0.02787864 0.00000000 0.00000000 2.42726987 0.00000000 0.55672915 0.00000000 0.00000000 0.96823446 0.00000000 1.00554473 0.00000000 0.00000000 0.37056694 0.00000000 0.00000000 1.00000000 0.00000000 0.10156100 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 37.71338472 0.01151384 0.00000000 0.00000000 10.69293118 0.06724634 0.00000000 0.00000000 3.67284470 0.21484208 0.00000000 0.00000000 1.35885903 0.38890893 0.00000000 0.00000000 0.49213295 0.00000000 0.43040835 0.00000000 0.16330521 0.00000000 0.00000000 0.23253305 a 23 $ VANADIUM (17s,10p,6d) -> [6s,3p,3d] $ VANADIUM (1p) $ S-TYPE FUNCTIONS 17 6 0 232340.65060 0.00023072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34828.84117 0.00178882 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7926.54486900 0.00929925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2243.77330500 0.03776146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 730.59322940 0.12255910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 262.32219630 0.28963509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.70403800 0.41004703 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.06478462 0.21113611 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 255.24014970 0.00000000 -0.02445812 0.00000000 0.00000000 0.00000000 0.00000000 78.80464696 0.00000000 -0.11527205 0.00000000 0.00000000 0.00000000 0.00000000 12.34059895 0.00000000 0.55174749 0.00000000 0.00000000 0.00000000 0.00000000 5.17420192 0.00000000 0.54504528 0.00000000 0.00000000 0.00000000 0.00000000 7.65138945 0.00000000 0.00000000 -0.22967638 0.00000000 0.00000000 0.00000000 1.26397599 0.00000000 0.00000000 0.71683769 0.00000000 0.00000000 0.00000000 0.53861762 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09271930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03499806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1184.23691500 0.00244498 0.00000000 0.00000000 0.00000000 280.23075190 0.01964345 0.00000000 0.00000000 0.00000000 89.64362714 0.09079695 0.00000000 0.00000000 0.00000000 33.24241125 0.25650768 0.00000000 0.00000000 0.00000000 13.14451445 0.40815394 0.00000000 0.00000000 0.00000000 5.29485341 0.23860378 0.00000000 0.00000000 0.00000000 20.17558685 0.00000000 -0.02824149 0.00000000 0.00000000 2.76058652 0.00000000 0.55574636 0.00000000 0.00000000 1.10089009 0.00000000 0.99319919 0.00000000 0.00000000 0.42013311 0.00000000 0.00000000 1.00000000 0.00000000 0.11124800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.86113486 0.01148717 0.00000000 0.00000000 12.51602189 0.06824715 0.00000000 0.00000000 4.33138550 0.21837784 0.00000000 0.00000000 1.61388558 0.39245212 0.00000000 0.00000000 0.58749574 0.00000000 0.42634467 0.00000000 0.19515723 0.00000000 0.00000000 0.22646563 a 24 $ CHROMIUM (17s,10p,6d) -> [6s,3p,3d] $ CHROMIUM (1p) $ S-TYPE FUNCTIONS 17 6 0 254477.80700 0.00023387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38131.79705 0.00181426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8675.29306100 0.00943639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2455.00998500 0.03834364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 799.16217790 0.12459195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 286.90021490 0.29489696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.25413230 0.41846150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.86415264 0.21633763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 279.32669170 0.00000000 -0.02345091 0.00000000 0.00000000 0.00000000 0.00000000 86.27473238 0.00000000 -0.11080370 0.00000000 0.00000000 0.00000000 0.00000000 13.55575611 0.00000000 0.53028966 0.00000000 0.00000000 0.00000000 0.00000000 5.69781128 0.00000000 0.51603517 0.00000000 0.00000000 0.00000000 0.00000000 8.56365826 0.00000000 0.00000000 -0.38109546 0.00000000 0.00000000 0.00000000 1.39882968 0.00000000 0.00000000 1.19915914 0.00000000 0.00000000 0.00000000 0.57288171 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09009617 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03412589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1306.43988600 0.00242773 0.00000000 0.00000000 0.00000000 309.25311440 0.01954404 0.00000000 0.00000000 0.00000000 98.99627396 0.09065179 0.00000000 0.00000000 0.00000000 36.75691645 0.25699279 0.00000000 0.00000000 0.00000000 14.56665708 0.40935505 0.00000000 0.00000000 0.00000000 5.87399374 0.23729389 0.00000000 0.00000000 0.00000000 22.89099970 0.00000000 -0.02816603 0.00000000 0.00000000 3.08550018 0.00000000 0.56034120 0.00000000 0.00000000 1.21323291 0.00000000 0.98119020 0.00000000 0.00000000 0.44931681 0.00000000 0.00000000 1.00000000 0.00000000 0.12067500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.72007448 0.01362296 0.00000000 0.00000000 12.39124265 0.07893518 0.00000000 0.00000000 4.26394420 0.23833840 0.00000000 0.00000000 1.55252218 0.39526851 0.00000000 0.00000000 0.53761929 0.00000000 0.41061717 0.00000000 0.16493173 0.00000000 0.00000000 0.24440411 a 25 $ MANGANESE (17s,10p,6d) -> [6s,3p,3d] $ MANGANESE (1p) $ S-TYPE FUNCTIONS 17 6 0 277185.00150 0.00022838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41550.76989 0.00177077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9455.97001500 0.00920772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2676.52064800 0.03741597 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 871.46687530 0.12164861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 312.98306420 0.28824393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121.44454050 0.41041601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.92259883 0.21372375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 303.66723160 0.00000000 -0.02458993 0.00000000 0.00000000 0.00000000 0.00000000 93.88140319 0.00000000 -0.11602608 0.00000000 0.00000000 0.00000000 0.00000000 14.87942121 0.00000000 0.55112060 0.00000000 0.00000000 0.00000000 0.00000000 6.28652008 0.00000000 0.53707561 0.00000000 0.00000000 0.00000000 0.00000000 9.48585913 0.00000000 0.00000000 -0.22889263 0.00000000 0.00000000 0.00000000 1.56987062 0.00000000 0.00000000 0.71196170 0.00000000 0.00000000 0.00000000 0.65903214 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10686292 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03926744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1444.79781800 0.00239941 0.00000000 0.00000000 0.00000000 342.06551200 0.01936929 0.00000000 0.00000000 0.00000000 109.58400890 0.09023611 0.00000000 0.00000000 0.00000000 40.74798817 0.25745468 0.00000000 0.00000000 0.00000000 16.18862657 0.41272352 0.00000000 0.00000000 0.00000000 6.54845060 0.24087700 0.00000000 0.00000000 0.00000000 25.35708644 0.00000000 -0.02870717 0.00000000 0.00000000 3.48301688 0.00000000 0.55208101 0.00000000 0.00000000 1.38588009 0.00000000 0.97226901 0.00000000 0.00000000 0.52555095 0.00000000 0.00000000 1.00000000 0.00000000 0.12765000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 56.56318912 0.01154325 0.00000000 0.00000000 16.27873471 0.07029985 0.00000000 0.00000000 5.69642739 0.22450771 0.00000000 0.00000000 2.14111479 0.39703065 0.00000000 0.00000000 0.78291802 0.00000000 0.41941039 0.00000000 0.25952311 0.00000000 0.00000000 0.21887262 a 26 $ IRON (17s,10p,6d) -> [6s,3p,3d] $ IRON (1p) $ S-TYPE FUNCTIONS 17 6 0 300784.84640 0.00022806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45088.97056 0.00176818 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10262.51632 0.00919271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2905.28972900 0.03735550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 946.11487140 0.12151108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.87832890 0.28818881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 131.94425590 0.41126613 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.11149408 0.21518584 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 329.48839270 0.00000000 -0.02474522 0.00000000 0.00000000 0.00000000 0.00000000 101.92332740 0.00000000 -0.11683089 0.00000000 0.00000000 0.00000000 0.00000000 16.24046274 0.00000000 0.55293621 0.00000000 0.00000000 0.00000000 0.00000000 6.88406758 0.00000000 0.53601640 0.00000000 0.00000000 0.00000000 0.00000000 10.47069378 0.00000000 0.00000000 -0.22912709 0.00000000 0.00000000 0.00000000 1.73600397 0.00000000 0.00000000 0.71159320 0.00000000 0.00000000 0.00000000 0.72577289 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11595528 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04196823 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1585.39599700 0.00237940 0.00000000 0.00000000 0.00000000 375.38006500 0.01925315 0.00000000 0.00000000 0.00000000 120.31816500 0.09002184 0.00000000 0.00000000 0.00000000 44.78874903 0.25798172 0.00000000 0.00000000 0.00000000 17.82927858 0.41492650 0.00000000 0.00000000 0.00000000 7.22471538 0.24207475 0.00000000 0.00000000 0.00000000 28.14321976 0.00000000 -0.02904176 0.00000000 0.00000000 3.87432414 0.00000000 0.55312260 0.00000000 0.00000000 1.54107523 0.00000000 0.96771137 0.00000000 0.00000000 0.58285615 0.00000000 0.00000000 1.00000000 0.00000000 0.13491500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 61.99667503 0.01197197 0.00000000 0.00000000 17.87373255 0.07321014 0.00000000 0.00000000 6.27447829 0.23103094 0.00000000 0.00000000 2.35523372 0.39910706 0.00000000 0.00000000 0.85432240 0.00000000 0.41391590 0.00000000 0.27869254 0.00000000 0.00000000 0.21909270 a 27 $ COBALT (17s,10p,6d) -> [6s,3p,3d] $ COBALT (1p) $ S-TYPE FUNCTIONS 17 6 0 325817.01550 0.00022568 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48839.63645 0.00174994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11114.93731 0.00910031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3146.16036400 0.03699626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1024.43784600 0.12044270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 368.02508820 0.28598732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.91229210 0.40908312 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.48264921 0.21500146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 356.40298320 0.00000000 -0.02476706 0.00000000 0.00000000 0.00000000 0.00000000 110.31165220 0.00000000 -0.11702139 0.00000000 0.00000000 0.00000000 0.00000000 17.65963483 0.00000000 0.55215522 0.00000000 0.00000000 0.00000000 0.00000000 7.50590305 0.00000000 0.53246877 0.00000000 0.00000000 0.00000000 0.00000000 11.50180718 0.00000000 0.00000000 -0.22942470 0.00000000 0.00000000 0.00000000 1.90819946 0.00000000 0.00000000 0.71180934 0.00000000 0.00000000 0.00000000 0.79396697 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12444449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04444465 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1731.13691400 0.00239058 0.00000000 0.00000000 0.00000000 409.91750440 0.01938300 0.00000000 0.00000000 0.00000000 131.45648580 0.09090545 0.00000000 0.00000000 0.00000000 48.98743971 0.26146682 0.00000000 0.00000000 0.00000000 19.53707899 0.42157265 0.00000000 0.00000000 0.00000000 7.92872816 0.24571814 0.00000000 0.00000000 0.00000000 31.07601758 0.00000000 -0.02943807 0.00000000 0.00000000 4.28351807 0.00000000 0.55615568 0.00000000 0.00000000 1.70229216 0.00000000 0.96772195 0.00000000 0.00000000 0.64202909 0.00000000 0.00000000 1.00000000 0.00000000 0.14130800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 68.14074524 0.01198385 0.00000000 0.00000000 19.68524102 0.07368854 0.00000000 0.00000000 6.93221288 0.23085497 0.00000000 0.00000000 2.60251257 0.39281059 0.00000000 0.00000000 0.94016837 0.00000000 0.40203412 0.00000000 0.30381458 0.00000000 0.00000000 0.21415607 a 28 $ NICKEL (17s,10p,6d) -> [6s,3p,3d] $ NICKEL (1p) $ S-TYPE FUNCTIONS 17 6 0 351535.72940 0.00022529 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52695.80928 0.00174686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11992.46829 0.00908500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3394.57766900 0.03694075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1105.35945800 0.12032820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 397.14677770 0.28596715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.27542970 0.40983020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.01872378 0.21620643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 384.45559740 0.00000000 -0.02465128 0.00000000 0.00000000 0.00000000 0.00000000 119.04879200 0.00000000 -0.11658505 0.00000000 0.00000000 0.00000000 0.00000000 19.13701222 0.00000000 0.54864127 0.00000000 0.00000000 0.00000000 0.00000000 8.15267186 0.00000000 0.52640051 0.00000000 0.00000000 0.00000000 0.00000000 12.57940864 0.00000000 0.00000000 -0.22797884 0.00000000 0.00000000 0.00000000 2.08708661 0.00000000 0.00000000 0.70703738 0.00000000 0.00000000 0.00000000 0.86432569 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13283169 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04684533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 1883.09074900 0.00237483 0.00000000 0.00000000 0.00000000 445.95155320 0.01928946 0.00000000 0.00000000 0.00000000 143.08430820 0.09071821 0.00000000 0.00000000 0.00000000 53.37292072 0.26181414 0.00000000 0.00000000 0.00000000 21.32191936 0.42309150 0.00000000 0.00000000 0.00000000 8.66435620 0.24641686 0.00000000 0.00000000 0.00000000 34.14425521 0.00000000 -0.02967713 0.00000000 0.00000000 4.71224559 0.00000000 0.55616824 0.00000000 0.00000000 1.87092319 0.00000000 0.96357766 0.00000000 0.00000000 0.70370016 0.00000000 0.00000000 1.00000000 0.00000000 0.14658800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.59160347 0.01207745 0.00000000 0.00000000 21.59063275 0.07463726 0.00000000 0.00000000 7.62461426 0.23236776 0.00000000 0.00000000 2.86322068 0.39042652 0.00000000 0.00000000 1.03110634 0.00000000 0.39509499 0.00000000 0.33060761 0.00000000 0.00000000 0.21138769 a 29 $ COPPER (17s,10p,6d) -> [6s,3p,3d] $ COPPER (1p) $ S-TYPE FUNCTIONS 17 6 0 377518.79920 0.00022812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56589.98431 0.00176880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12878.71171 0.00919935 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3645.37521400 0.03741102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1187.00729400 0.12189874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 426.46421900 0.28983901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 165.70660160 0.41531872 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65.59894271 0.21905799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 414.41265810 0.00000000 -0.02468253 0.00000000 0.00000000 0.00000000 0.00000000 128.32056040 0.00000000 -0.11716827 0.00000000 0.00000000 0.00000000 0.00000000 20.62208975 0.00000000 0.55301316 0.00000000 0.00000000 0.00000000 0.00000000 8.78212260 0.00000000 0.52242719 0.00000000 0.00000000 0.00000000 0.00000000 13.74137201 0.00000000 0.00000000 -0.22736062 0.00000000 0.00000000 0.00000000 2.24312468 0.00000000 0.00000000 0.71761211 0.00000000 0.00000000 0.00000000 0.89370549 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10836700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03880618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 2034.75966900 0.00235248 0.00000000 0.00000000 0.00000000 481.90468110 0.01913407 0.00000000 0.00000000 0.00000000 154.67482960 0.09017111 0.00000000 0.00000000 0.00000000 57.74057697 0.26063285 0.00000000 0.00000000 0.00000000 23.09905281 0.42093486 0.00000000 0.00000000 0.00000000 9.38824786 0.24344615 0.00000000 0.00000000 0.00000000 37.59617121 0.00000000 -0.02899109 0.00000000 0.00000000 5.12406908 0.00000000 0.54919084 0.00000000 0.00000000 2.01199961 0.00000000 0.93793330 0.00000000 0.00000000 0.73860686 0.00000000 0.00000000 1.00000000 0.00000000 0.15506500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.12946064 0.01436322 0.00000000 0.00000000 21.35984259 0.08662818 0.00000000 0.00000000 7.49952405 0.25631431 0.00000000 0.00000000 2.76013942 0.40374062 0.00000000 0.00000000 0.95362061 0.00000000 0.39427042 0.00000000 0.28420863 0.00000000 0.00000000 0.23091147 a 30 $ ZINC (17s,10p,6d) -> [6s,3p,3d] $ ZINC (1p) $ S-TYPE FUNCTIONS 17 6 0 405924.31030 0.00022442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60846.95574 0.00174021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13847.34309 0.00905133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3919.61585500 0.03681734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1276.35941700 0.12004850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 458.67254440 0.28576058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.28725250 0.41087462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70.61219284 0.21816962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 443.88077950 0.00000000 -0.02493427 0.00000000 0.00000000 0.00000000 0.00000000 137.55875270 0.00000000 -0.11817956 0.00000000 0.00000000 0.00000000 0.00000000 22.26808348 0.00000000 0.55367318 0.00000000 0.00000000 0.00000000 0.00000000 9.52173106 0.00000000 0.52628935 0.00000000 0.00000000 0.00000000 0.00000000 14.87411407 0.00000000 0.00000000 -0.22929955 0.00000000 0.00000000 0.00000000 2.46475176 0.00000000 0.00000000 0.71135485 0.00000000 0.00000000 0.00000000 1.01132722 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14919852 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05144187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 2205.35085300 0.00233562 0.00000000 0.00000000 0.00000000 522.35300700 0.01903102 0.00000000 0.00000000 0.00000000 167.73055540 0.08995576 0.00000000 0.00000000 0.00000000 62.67004537 0.26113249 0.00000000 0.00000000 0.00000000 25.10974946 0.42348448 0.00000000 0.00000000 0.00000000 10.22514268 0.24618927 0.00000000 0.00000000 0.00000000 40.71344252 0.00000000 -0.03002967 0.00000000 0.00000000 5.62470907 0.00000000 0.55575255 0.00000000 0.00000000 2.22799491 0.00000000 0.95581013 0.00000000 0.00000000 0.83354742 0.00000000 0.00000000 1.00000000 0.00000000 0.16245500 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 88.55431531 0.01272817 0.00000000 0.00000000 25.72152556 0.07939450 0.00000000 0.00000000 9.12783676 0.24491507 0.00000000 0.00000000 3.43123641 0.40390526 0.00000000 0.00000000 1.23089206 0.00000000 0.40158491 0.00000000 0.39031845 0.00000000 0.00000000 0.21579805 a 31 $ GALLIUM (17s,12p,6p) -> [6s,5p,2d] $ GALLIUM (1d) $ S-TYPE FUNCTIONS 17 6 0 435548.66250 0.00023646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65289.58903 0.00183353 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14858.78426 0.00953719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4205.97347300 0.03880341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1369.64164300 0.12661605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 492.30348900 0.30175310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.41923230 0.43543934 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.84055867 0.23282364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 474.30810610 0.00000000 -0.02674371 0.00000000 0.00000000 0.00000000 0.00000000 147.10297560 0.00000000 -0.12654658 0.00000000 0.00000000 0.00000000 0.00000000 23.98259943 0.00000000 0.58840347 0.00000000 0.00000000 0.00000000 0.00000000 10.29823009 0.00000000 0.56324272 0.00000000 0.00000000 0.00000000 0.00000000 16.05038143 0.00000000 0.00000000 -0.24516440 0.00000000 0.00000000 0.00000000 2.69884688 0.00000000 0.00000000 0.74578050 0.00000000 0.00000000 0.00000000 1.14285887 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.20217652 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07198015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 2432.01710700 0.00224341 0.00000000 0.00000000 0.00000000 0.00000000 576.12049580 0.01834227 0.00000000 0.00000000 0.00000000 0.00000000 185.11584350 0.08727970 0.00000000 0.00000000 0.00000000 0.00000000 69.24657256 0.25684868 0.00000000 0.00000000 0.00000000 0.00000000 27.81810778 0.42398378 0.00000000 0.00000000 0.00000000 0.00000000 11.42022994 0.25701340 0.00000000 0.00000000 0.00000000 0.00000000 42.81966153 0.00000000 -0.01932652 0.00000000 0.00000000 0.00000000 6.38859010 0.00000000 0.31571387 0.00000000 0.00000000 0.00000000 2.66989933 0.00000000 0.57617793 0.00000000 0.00000000 0.00000000 1.07817838 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22796559 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06283623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 3 0 103.92331830 0.01146461 0.00000000 0.00000000 30.37109439 0.07362575 0.00000000 0.00000000 10.87207810 0.23505107 0.00000000 0.00000000 4.15491379 0.40318564 0.00000000 0.00000000 1.53456591 0.40824748 0.00000000 0.00000000 0.51114264 0.00000000 0.20502439 0.00000000 0.20700000 0.00000000 0.00000000 1.00000000 a 32 $ GERMANIUM (17s,12p,6p) -> [6s,5p,2d] $ GERMANIUM (1d) $ S-TYPE FUNCTIONS 17 6 0 466115.00590 0.00022487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69875.42076 0.00174354 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15903.27672 0.00906915 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4501.82334500 0.03690617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1466.05709200 0.12050168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 527.07841730 0.28748642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 205.00395070 0.41622322 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81.25159607 0.22397846 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 505.74661280 0.00000000 -0.02518461 0.00000000 0.00000000 0.00000000 0.00000000 156.96593740 0.00000000 -0.11898930 0.00000000 0.00000000 0.00000000 0.00000000 25.76144818 0.00000000 0.54930136 0.00000000 0.00000000 0.00000000 0.00000000 11.10665469 0.00000000 0.52939309 0.00000000 0.00000000 0.00000000 0.00000000 17.27205910 0.00000000 0.00000000 -0.22854596 0.00000000 0.00000000 0.00000000 2.94382891 0.00000000 0.00000000 0.68377930 0.00000000 0.00000000 0.00000000 1.28391649 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.25873337 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09352491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 2633.93462400 0.00221439 0.00000000 0.00000000 0.00000000 0.00000000 624.00161630 0.01814090 0.00000000 0.00000000 0.00000000 0.00000000 200.58528400 0.08663218 0.00000000 0.00000000 0.00000000 0.00000000 75.09708153 0.25649021 0.00000000 0.00000000 0.00000000 0.00000000 30.21438847 0.42658611 0.00000000 0.00000000 0.00000000 0.00000000 12.44008757 0.26200527 0.00000000 0.00000000 0.00000000 0.00000000 45.98131600 0.00000000 -0.02032177 0.00000000 0.00000000 0.00000000 6.99456544 0.00000000 0.32013745 0.00000000 0.00000000 0.00000000 2.96860013 0.00000000 0.59051015 0.00000000 0.00000000 0.00000000 1.23209885 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.28981615 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08556461 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 3 0 119.44887580 0.01058654 0.00000000 0.00000000 35.06291529 0.06960128 0.00000000 0.00000000 12.63692453 0.22807035 0.00000000 0.00000000 4.88886729 0.40301067 0.00000000 0.00000000 1.84531954 0.41304847 0.00000000 0.00000000 0.63571159 0.00000000 0.19639210 0.00000000 0.24600000 0.00000000 0.00000000 1.00000000 a 33 $ ARSENIC (17s,13p,6p) -> [6s,5p,2d] $ ARSENIC (1d) $ S-TYPE FUNCTIONS 17 6 0 498032.42160 0.00022740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74656.86874 0.00176328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16990.96000 0.00917280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4809.62003200 0.03733783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1566.28870600 0.12199536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 563.21360500 0.29137475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 219.11179980 0.42326351 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.86606103 0.22921464 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 538.19512480 0.00000000 -0.02525420 0.00000000 0.00000000 0.00000000 0.00000000 167.14850220 0.00000000 -0.11915461 0.00000000 0.00000000 0.00000000 0.00000000 27.60551716 0.00000000 0.54628496 0.00000000 0.00000000 0.00000000 0.00000000 11.94785852 0.00000000 0.53001521 0.00000000 0.00000000 0.00000000 0.00000000 18.53802313 0.00000000 0.00000000 -0.23479188 0.00000000 0.00000000 0.00000000 3.20189857 0.00000000 0.00000000 0.69167053 0.00000000 0.00000000 0.00000000 1.43565221 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.31837805 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11622632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2678.94215500 0.00233190 0.00000000 0.00000000 0.00000000 0.00000000 634.61765840 0.01904215 0.00000000 0.00000000 0.00000000 0.00000000 203.93967610 0.09022974 0.00000000 0.00000000 0.00000000 0.00000000 76.32389037 0.26169038 0.00000000 0.00000000 0.00000000 0.00000000 30.66412494 0.41857168 0.00000000 0.00000000 0.00000000 0.00000000 12.50505673 0.23447830 0.00000000 0.00000000 0.00000000 0.00000000 49.25622955 0.00000000 -0.02123554 0.00000000 0.00000000 0.00000000 7.72748915 0.00000000 0.30470207 0.00000000 0.00000000 0.00000000 3.54104935 0.00000000 0.52888373 0.00000000 0.00000000 0.00000000 1.69855855 0.00000000 0.37272251 0.00000000 0.00000000 0.00000000 0.76848071 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30050823 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09819064 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 3 0 135.33289310 0.00992911 0.00000000 0.00000000 39.86021274 0.06656884 0.00000000 0.00000000 14.44642836 0.22275768 0.00000000 0.00000000 5.64329004 0.40309224 0.00000000 0.00000000 2.16681886 0.41671668 0.00000000 0.00000000 0.76514971 0.00000000 0.18935502 0.00000000 0.29300000 0.00000000 0.00000000 1.00000000 a 34 $ SELENIUM (17s,13p,6p) -> [6s,5p,2d] $ SELENIUM (1d) $ S-TYPE FUNCTIONS 17 6 0 531071.66700 0.00024109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79603.04412 0.00186964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18115.84424 0.00972716 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5127.89231900 0.03960479 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1669.91308400 0.12948855 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 600.57534530 0.30959437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.70021250 0.45115769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.67244393 0.24579189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 571.57513680 0.00000000 -0.02689571 0.00000000 0.00000000 0.00000000 0.00000000 177.63686370 0.00000000 -0.12670989 0.00000000 0.00000000 0.00000000 0.00000000 29.51776705 0.00000000 0.57699002 0.00000000 0.00000000 0.00000000 0.00000000 12.82439979 0.00000000 0.56369075 0.00000000 0.00000000 0.00000000 0.00000000 19.84823584 0.00000000 0.00000000 -0.25132416 0.00000000 0.00000000 0.00000000 3.47440185 0.00000000 0.00000000 0.72905417 0.00000000 0.00000000 0.00000000 1.59889108 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.38333469 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14049742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2815.35005700 0.00255690 0.00000000 0.00000000 0.00000000 0.00000000 666.92558300 0.02087403 0.00000000 0.00000000 0.00000000 0.00000000 214.34213190 0.09877210 0.00000000 0.00000000 0.00000000 0.00000000 80.24668794 0.28471821 0.00000000 0.00000000 0.00000000 0.00000000 32.25108129 0.45003585 0.00000000 0.00000000 0.00000000 0.00000000 13.10643256 0.24416091 0.00000000 0.00000000 0.00000000 0.00000000 53.36610852 0.00000000 -0.02155846 0.00000000 0.00000000 0.00000000 8.18277772 0.00000000 0.32662311 0.00000000 0.00000000 0.00000000 3.62399457 0.00000000 0.57740499 0.00000000 0.00000000 0.00000000 1.63415914 0.00000000 0.34301321 0.00000000 0.00000000 0.00000000 0.58418320 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.23966269 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08878513 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 3 0 151.82910280 0.00939703 0.00000000 0.00000000 44.83999252 0.06408650 0.00000000 0.00000000 16.32899951 0.21834238 0.00000000 0.00000000 6.43050576 0.40314790 0.00000000 0.00000000 2.50480252 0.41966491 0.00000000 0.00000000 0.90271148 0.00000000 0.18366663 0.00000000 0.33800000 0.00000000 0.00000000 1.00000000 a 35 $ BROMINE (17s,13p,6p) -> [6s,5p,2d] $ BROMINE (1d) $ S-TYPE FUNCTIONS 17 6 0 565073.25260 0.00023660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84701.72318 0.00183483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19276.27190 0.00954658 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5456.42845800 0.03887714 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1776.95035000 0.12718314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 639.19398280 0.30437662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.78823960 0.44490940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98.67830549 0.24381643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 606.07824570 0.00000000 -0.02652716 0.00000000 0.00000000 0.00000000 0.00000000 188.45598480 0.00000000 -0.12484585 0.00000000 0.00000000 0.00000000 0.00000000 31.49714451 0.00000000 0.56468684 0.00000000 0.00000000 0.00000000 0.00000000 13.73600832 0.00000000 0.55555269 0.00000000 0.00000000 0.00000000 0.00000000 21.20321277 0.00000000 0.00000000 -0.24940920 0.00000000 0.00000000 0.00000000 3.76164202 0.00000000 0.00000000 0.71213120 0.00000000 0.00000000 0.00000000 1.77359340 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.45197414 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.16613377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3019.69557200 0.00249710 0.00000000 0.00000000 0.00000000 0.00000000 715.35481130 0.02041927 0.00000000 0.00000000 0.00000000 0.00000000 229.98328750 0.09689715 0.00000000 0.00000000 0.00000000 0.00000000 86.16784462 0.28053901 0.00000000 0.00000000 0.00000000 0.00000000 34.66787080 0.44606390 0.00000000 0.00000000 0.00000000 0.00000000 14.11387031 0.24410074 0.00000000 0.00000000 0.00000000 0.00000000 57.08565308 0.00000000 -0.02185595 0.00000000 0.00000000 0.00000000 8.81938458 0.00000000 0.32707075 0.00000000 0.00000000 0.00000000 3.93403029 0.00000000 0.57855230 0.00000000 0.00000000 0.00000000 1.79988304 0.00000000 0.33570988 0.00000000 0.00000000 0.00000000 0.66899411 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.27136238 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10083790 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 3 0 168.85370260 0.00896640 0.00000000 0.00000000 49.97794992 0.06206206 0.00000000 0.00000000 18.27491334 0.21474732 0.00000000 0.00000000 7.24556946 0.40335337 0.00000000 0.00000000 2.85623150 0.42208813 0.00000000 0.00000000 1.04596211 0.00000000 0.17874813 0.00000000 0.38900000 0.00000000 0.00000000 1.00000000 a 36 $ KRYPTON (17s,13p,6p) -> [6s,5p,2d] $ KRYPTON (1d) $ S-TYPE FUNCTIONS 17 6 0 600250.97570 0.00023741 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89976.65078 0.00184102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20476.81422 0.00957956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5796.15540800 0.03902065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1887.59132000 0.12772646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.11458520 0.30596521 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 264.38244510 0.44857474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.88368570 0.24722957 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 641.47370760 0.00000000 -0.02674528 0.00000000 0.00000000 0.00000000 0.00000000 199.57524820 0.00000000 -0.12571123 0.00000000 0.00000000 0.00000000 0.00000000 33.54546295 0.00000000 0.56483736 0.00000000 0.00000000 0.00000000 0.00000000 14.68395514 0.00000000 0.55972766 0.00000000 0.00000000 0.00000000 0.00000000 22.60310186 0.00000000 0.00000000 -0.25298772 0.00000000 0.00000000 0.00000000 4.06506830 0.00000000 0.00000000 0.70992160 0.00000000 0.00000000 0.00000000 1.96110271 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52465148 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.19332400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3232.95896100 0.00248856 0.00000000 0.00000000 0.00000000 0.00000000 765.96442690 0.02037901 0.00000000 0.00000000 0.00000000 0.00000000 246.33940810 0.09697719 0.00000000 0.00000000 0.00000000 0.00000000 92.36528304 0.28199961 0.00000000 0.00000000 0.00000000 0.00000000 37.19950955 0.45116254 0.00000000 0.00000000 0.00000000 0.00000000 15.17216653 0.24917132 0.00000000 0.00000000 0.00000000 0.00000000 60.93132170 0.00000000 -0.02217360 0.00000000 0.00000000 0.00000000 9.47926007 0.00000000 0.32838463 0.00000000 0.00000000 0.00000000 4.25646863 0.00000000 0.58124997 0.00000000 0.00000000 0.00000000 1.97293138 0.00000000 0.32863542 0.00000000 0.00000000 0.00000000 0.76337109 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30943626 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11569704 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 3 0 186.41760900 0.00861203 0.00000000 0.00000000 55.27412435 0.06039441 0.00000000 0.00000000 20.28321912 0.21181332 0.00000000 0.00000000 8.08845370 0.40366293 0.00000000 0.00000000 3.22140338 0.42402861 0.00000000 0.00000000 1.19521701 0.00000000 0.17441742 0.00000000 0.44300000 0.00000000 0.00000000 1.00000000 $END OF BASIS ergo-3.8/basis/AhlrichsDenFit0000755000175000017500000004665013427502153013134 00000000000000$Elements References $ -------- ---------- $H - Ba; Hf - At: $ 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs, $ Chem. Phys. Letters 240, 283 (1995). $ 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, $ Theor. Chem. Acc. 97, 119 (1997) a 1 $ Basis = Ahlrichs Coulomb Fitting $ HYDROGEN (3s,2p,1d) $ S-TYPE FUNCTIONS 4 3 0 9.3081300 0.03446618 0.00000000 0.00000000 2.3067180 0.12253380 0.00000000 0.00000000 0.7520120 0.00000000 0.18250021 0.00000000 0.2739780 0.00000000 0.00000000 0.02215055 $ P-TYPE FUNCTIONS 2 2 0 2.0327040 0.02951366 0.00000000 0.7902520 0.00000000 0.03275587 $ D-TYPE FUNCTIONS 1 1 0 2.0195480 1.00000000 a 2 $ Basis = Ahlrichs Coulomb Fitting $ HELIUM (2s,2p) $ S-TYPE FUNCTIONS 4 2 0 37.3939300 0.10996705 0.00000000 6.9866900 0.37520477 0.00000000 1.9234450 0.41847746 0.00000000 0.6287570 0.00000000 0.10809876 $ P-TYPE FUNCTIONS 2 2 0 3.6002169 -0.03554743 0.00000000 1.5000904 0.00000000 -0.03052394 a 3 $ Basis = Ahlrichs Coulomb Fitting $ LITHIUM (7s,2p,2d,1f) $ S-TYPE FUNCTIONS 9 7 0 173.2897090 0.08014875 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 47.8344360 0.25220565 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 14.7536270 0.66520903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 5.0521470 0.00000000 0.77658078 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.9015500 0.00000000 0.00000000 0.27184755 0.00000000 0.00000000 0.00000000 0.0000000 0.7755150 0.00000000 0.00000000 0.00000000 -0.01362138 0.00000000 0.00000000 0.0000000 0.3363550 0.00000000 0.00000000 0.00000000 0.00000000 -0.00915809 0.00000000 0.0000000 0.1516590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03582379 0.0000000 0.0692960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0193645 $ P-TYPE FUNCTIONS 2 2 0 0.3778640 0.00619413 0.00000000 0.1595540 0.00000000 -0.01671452 $ D-TYPE FUNCTIONS 2 2 0 0.5604930 0.00008470 0.00000000 0.2373780 0.00000000 0.00130504 $ F-TYPE FUNCTIONS 1 1 0 0.4684260 -0.00173419 a 4 $ $ Basis = Ahlrichs Coulomb Fitting $ERYLLIUM (7s,2p,2d,1f) $ S-TYPE FUNCTIONS 9 7 0 268.6162420 0.15583423 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 76.0151980 0.46299792 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 23.9162980 1.16784141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8.3108540 0.00000000 1.24405915 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3.1579560 0.00000000 0.00000000 0.29869665 0.00000000 0.00000000 0.00000000 0.0000000 1.2940400 0.00000000 0.00000000 0.00000000 -0.08096314 0.00000000 0.00000000 0.0000000 0.5617180 0.00000000 0.00000000 0.00000000 0.00000000 0.03579799 0.00000000 0.0000000 0.2528300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12502778 0.0000000 0.1152170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0316722 $ P-TYPE FUNCTIONS 2 2 0 3.7342510 -0.03355593 0.00000000 1.1130260 0.00000000 0.01077840 $ D-TYPE FUNCTIONS 2 2 0 0.9187140 -0.00415891 0.00000000 0.3556820 0.00000000 -0.03089278 $ F-TYPE FUNCTIONS 1 1 0 0.3953700 1.00000000 a 5 $ $ Basis = Ahlrichs Coulomb Fitting $ BORON (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 392.0344580 0.24593101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 117.4972400 0.64303242 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 38.1245960 1.68735933 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 13.3001220 0.00000000 1.80216774 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4.9438920 0.00000000 0.00000000 0.38496025 0.00000000 0.00000000 0.00000000 0.0000000 1.9364170 0.00000000 0.00000000 0.00000000 -0.15685891 0.00000000 0.00000000 0.0000000 0.7887050 0.00000000 0.00000000 0.00000000 0.00000000 0.21515206 0.00000000 0.0000000 0.3291170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20305080 0.0000000 0.1384680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0284151 $ P-TYPE FUNCTIONS 3 3 0 1.2229760 -0.01767502 0.00000000 0.00000000 0.4948530 0.00000000 -0.00772346 0.00000000 0.2087930 0.00000000 0.00000000 -0.04317522 $ D-TYPE FUNCTIONS 3 3 0 2.4018980 0.03434676 0.00000000 0.00000000 0.7644970 0.00000000 0.05617363 0.00000000 0.2574940 0.00000000 0.00000000 0.02163396 $ F-TYPE FUNCTIONS 1 1 0 0.9130670 0.02792465 a 6 $ $ Basis = Ahlrichs Coulomb Fitting $ CARBON (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 591.5539270 0.31582020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 172.1179400 0.87503863 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 54.7992590 2.30760524 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 18.9590940 0.00000000 2.41797215 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7.0599300 0.00000000 0.00000000 0.41345762 0.00000000 0.00000000 0.00000000 0.0000000 2.7948490 0.00000000 0.00000000 0.00000000 -0.19000954 0.00000000 0.00000000 0.0000000 1.1586340 0.00000000 0.00000000 0.00000000 0.00000000 0.37707105 0.00000000 0.0000000 0.4943240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.34791788 0.0000000 0.2129690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0547408 $ P-TYPE FUNCTIONS 3 3 0 0.3278474 0.05319099 0.00000000 0.00000000 0.7868337 0.00000000 0.00134420 0.00000000 1.9710183 0.00000000 0.00000000 0.02219860 $ D-TYPE FUNCTIONS 3 3 0 4.0133010 0.05246841 0.00000000 0.00000000 1.2475050 0.00000000 0.08026783 0.00000000 0.4081480 0.00000000 0.00000000 0.02963617 $ F-TYPE FUNCTIONS 1 1 0 0.9000000 1.00000000 a 7 $ $ Basis = Ahlrichs Coulomb Fitting $ NITROGEN (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 791.0769350 0.41567506 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 229.4501840 1.14750694 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 72.8869600 3.01935767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 25.1815960 0.00000000 3.03233041 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 9.3716970 0.00000000 0.00000000 0.38784949 0.00000000 0.00000000 0.00000000 0.0000000 3.7106550 0.00000000 0.00000000 0.00000000 -0.18292931 0.00000000 0.00000000 0.0000000 1.5394630 0.00000000 0.00000000 0.00000000 0.00000000 0.65238939 0.00000000 0.0000000 0.6575530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49991067 0.0000000 0.2836540 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0738688 $ P-TYPE FUNCTIONS 3 3 0 0.4707392 0.06740575 0.00000000 0.00000000 1.1297741 0.00000000 -0.02250555 0.00000000 2.8300840 0.00000000 0.00000000 0.03554557 $ D-TYPE FUNCTIONS 3 3 0 5.8329865 0.04160404 0.00000000 0.00000000 1.7326865 0.00000000 0.01105970 0.00000000 0.5452425 0.00000000 0.00000000 0.04840796 $ F-TYPE FUNCTIONS 1 1 0 1.8264800 1.00000000 a 8 $ $ Basis = Ahlrichs Coulomb Fitting $ OXYGEN (7s,3p,3d,1f) $ S-TYPE FUNCTIONS 9 7 0 957.8432530 0.56249624 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 281.9674250 1.49108985 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 90.1998320 3.86547733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 31.1382990 0.00000000 3.60577725 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 11.4937320 0.00000000 0.00000000 0.23005858 0.00000000 0.00000000 0.00000000 0.0000000 4.4840490 0.00000000 0.00000000 0.00000000 -0.05015769 0.00000000 0.00000000 0.0000000 1.8235040 0.00000000 0.00000000 0.00000000 0.00000000 1.05070463 0.00000000 0.0000000 0.7609030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58565488 0.0000000 0.3202920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0749913 $ P-TYPE FUNCTIONS 3 3 0 0.6147089 -0.08557844 0.00000000 0.00000000 1.4753013 0.00000000 0.04179996 0.00000000 3.6956297 0.00000000 0.00000000 -0.05855108 $ D-TYPE FUNCTIONS 3 3 0 7.6526720 0.09106873 0.00000000 0.00000000 2.2178680 0.00000000 0.11163134 0.00000000 0.6823370 0.00000000 0.00000000 0.04600666 $ F-TYPE FUNCTIONS 1 1 0 2.1917808 1.00000000 a 9 $ $ Basis = Ahlrichs Coulomb Fitting $ FLUORINE (7s,3p,4d,1f) $ S-TYPE FUNCTIONS 9 7 0 1156.7023100 0.71431186 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 345.0403020 1.84554195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 111.3320580 4.71095270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 38.5902340 0.00000000 4.21329515 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 14.2414660 0.00000000 0.00000000 0.11772222 0.00000000 0.00000000 0.00000000 0.0000000 5.5341320 0.00000000 0.00000000 0.00000000 0.15894702 0.00000000 0.00000000 0.0000000 2.2350960 0.00000000 0.00000000 0.00000000 0.00000000 1.49637682 0.00000000 0.0000000 0.9245140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.68056750 0.0000000 0.3855160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1129790 $ P-TYPE FUNCTIONS 3 3 0 3.1269342 1.00000000 0.00000000 0.00000000 1.2674020 0.00000000 1.00000000 0.00000000 0.5280842 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 23.1855700 -0.04106421 0.00000000 0.00000000 0.00000000 6.6824830 0.00000000 -0.13327013 0.00000000 0.00000000 2.1676770 0.00000000 0.00000000 -0.12350252 0.00000000 0.7338490 0.00000000 0.00000000 0.00000000 -0.03195039 $ F-TYPE FUNCTIONS 1 1 0 2.5570776 1.00000000 a 10 $ $ Basis = Ahlrichs Coulomb Fitting $ NEON (6s,3p,3d,1f) $ S-TYPE FUNCTIONS 8 6 0 1273.3057200 0.89624205 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 414.7479500 2.13453736 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.1558580 5.43243958 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.8903690 0.00000000 5.12447677 0.00000000 0.00000000 0.00000000 0.00000000 16.1520520 0.00000000 0.00000000 -0.13343712 0.00000000 0.00000000 0.00000000 5.6237160 0.00000000 0.00000000 0.00000000 0.89830505 0.00000000 0.00000000 1.9707620 0.00000000 0.00000000 0.00000000 0.00000000 2.09523338 0.00000000 0.6921290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.44196115 $ P-TYPE FUNCTIONS 3 3 0 5.9230406 0.00333975 0.00000000 0.00000000 2.3644872 0.00000000 -0.00991504 0.00000000 0.9852030 0.00000000 0.00000000 0.00744346 $ D-TYPE FUNCTIONS 3 3 0 11.6432720 -0.00136835 0.00000000 0.00000000 3.4973642 0.00000000 0.00191058 0.00000000 1.1102743 0.00000000 0.00000000 -0.00316267 $ F-TYPE FUNCTIONS 1 1 0 3.7760000 0.00054413 a 11 $ $ Basis = Ahlrichs Coulomb Fitting $ SODIUM (5s,2p,2d,1f) $ S-TYPE FUNCTIONS 12 5 0 1822.5968600 0.87708826 0.00000000 0.00000000 0.00000000 0.00000000 614.8337560 1.87407783 0.00000000 0.00000000 0.00000000 0.00000000 216.8236380 5.13494627 0.00000000 0.00000000 0.00000000 0.00000000 79.7011750 6.50321066 0.00000000 0.00000000 0.00000000 0.00000000 30.4339390 1.67978337 0.00000000 0.00000000 0.00000000 0.00000000 12.0256850 -0.53919911 0.00000000 0.00000000 0.00000000 0.00000000 4.8960240 2.21157329 0.00000000 0.00000000 0.00000000 0.00000000 2.0440680 1.90323348 0.00000000 0.00000000 0.00000000 0.00000000 0.8706280 0.00000000 0.28294600 0.00000000 0.00000000 0.00000000 0.3762550 0.00000000 0.00000000 0.00171988 0.00000000 0.00000000 0.1640450 0.00000000 0.00000000 0.00000000 0.00721684 0.00000000 0.0717350 0.00000000 0.00000000 0.00000000 0.00000000 0.03349118 $ P-TYPE FUNCTIONS 4 2 0 0.2870420 0.00645603 0.00000000 0.1263630 -0.00973781 0.00000000 0.0668670 -0.01447956 0.00000000 0.0379390 0.00000000 0.00191820 $ D-TYPE FUNCTIONS 4 2 0 0.3274810 -0.00059472 0.00000000 0.0944580 0.00414107 0.00000000 0.0284780 -0.00045836 0.00000000 0.0087170 0.00000000 0.00003717 $ F-TYPE FUNCTIONS 1 1 0 0.1349530 -0.00040890 a 15 $ $ Basis = Ahlrichs Coulomb Fitting $ PHOSPHORUS (12s6p5d1f1g)/ [5s3p2d1f1g] $ ftp://ftp.chemie.uni-karlsruhe.de/pub/jbasen/p $ S-TYPE FUNCTIONS 12 5 0 3080.374628 1.69071816 0.0 0.0 0.0 0.0 913.434256 4.40910922 0.0 0.0 0.0 0.0 294.679145 10.94606900 0.0 0.0 0.0 0.0 103.182377 8.71606171 0.0 0.0 0.0 0.0 39.073261 -0.94145644 0.0 0.0 0.0 0.0 15.920552 1.93918410 0.0 0.0 0.0 0.0 6.932594 5.61881863 0.0 0.0 0.0 0.0 3.198606 1.50104535 0.0 0.0 0.0 0.0 1.547486 0.0 1.0 0.0 0.0 0.0 0.775586 0.0 0.0 1.0 0.0 0.0 0.397285 0.0 0.0 0.0 1.0 0.0 0.205011 0.0 0.0 0.0 0.0 1.0 $ P-TYPE FUNCTIONS 6 3 0 33.055549408 -0.0312247916 0.0 0.0 11.210699896 0.0909231017 0.0 0.0 4.138971481 -0.0820319557 0.0 0.0 1.631351372 -0.0756090396 0.0 0.0 0.670156080 0.0 1.0 0.0 0.279231700 0.0 0.0 1.0 $ D-TYPE FUNCTIONS 5 2 0 22.774700000 0.0144183801 0.0 6.843735500 -0.0009127417 0.0 2.263472500 -0.0038392081 0.0 0.796719500 0.0140665339 0.0 0.286576500 0.0 0.0149139325 $ F-TYPE FUNCTIONS 1 1 0 0.82191780821 1.0 $ G-TYPE FUNCTIONS 1 1 0 0.9000000000 1.0 a 25 $ $ Basis = Ahlrichs Coulomb Fitting $ MANGANESE (16s4p4d3f4g)/ [6s4p2d3f2g] $ ftp://ftp.chemie.uni-karlsruhe.de/pub/jbasen/mn $ S-TYPE FUNCTIONS 16 6 0 12991.430000 2.18695219 0.0 0.0 0.0 0.0 0.0 4434.442782 4.84120886 0.0 0.0 0.0 0.0 0.0 1593.831184 14.10583720 0.0 0.0 0.0 0.0 0.0 602.409079 23.32476010 0.0 0.0 0.0 0.0 0.0 239.033198 12.90389480 0.0 0.0 0.0 0.0 0.0 99.367910 -4.81404845 0.0 0.0 0.0 0.0 0.0 43.169587 11.59631670 0.0 0.0 0.0 0.0 0.0 19.542687 15.52807890 0.0 0.0 0.0 0.0 0.0 9.187503 -4.56822157 0.0 0.0 0.0 0.0 0.0 4.468372 1.32779379 0.0 0.0 0.0 0.0 0.0 2.238593 0.0 3.90641865 0.0 0.0 0.0 0.0 1.149809 0.0 1.13362105 0.0 0.0 0.0 0.0 0.602402 0.0 0.0 1.0 0.0 0.0 0.0 0.320186 0.0 0.0 0.0 1.0 0.0 0.0 0.171679 0.0 0.0 0.0 0.0 1.0 0.0 0.092322 0.0 0.0 0.0 0.0 0.0 1.0 $ P-TYPE FUNCTIONS 4 4 0 2.9030604868 1.0 0.0 0.0 0.0 1.0877774605 0.0 1.0 0.0 0.0 0.4408955336 0.0 0.0 1.0 0.0 0.1837064723 0.0 0.0 0.0 1.0 $ D-TYPE FUNCTIONS 4 2 0 20.554591 -0.0157867530 0.0 6.385832 0.0069924004 0.0 2.280189 0.0101475696 0.0 0.856837 0.0 1.0 $ F-TYPE FUNCTIONS 3 3 0 4.3866167714 1.0 0.0 0.0 1.6871602967 0.0 1.0 0.0 0.674864118 0.0 0.0 1.0 $ G-TYPE FUNCTIONS 4 2 0 21.386169 0.0663616330 0.0 7.237472 0.1438440980 0.0 2.567980 0.0925229249 0.0 0.926123 0.0 1.0 $ $ Supported elements: $ H, He, Li, Be, B, C, N, O, F, Ne, Na $ ergo-3.8/basis/3-21++Gs0000755000175000017500000004625713427502153011312 00000000000000$ Basis = 3-21++G* $ Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl $ $ REFERENCE $ Elements References $ -------- ---------- $ H - Ne: J.S. Binkley, J.A. Pople, W.J. Hehre, J. Am. Chem. Soc 102 939 (1980) $ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, $ J. Am. Chem. Soc. 104, 2797 (1983). $ K - Ca: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Ga - Kr: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 7, 359 (1986). $ Sc - Zn: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 861 (1987). $ Y - Cd: K.D. Dobbs, W.J. Hehre, J. Comput. Chem. 8, 880 (1987). $ Cs : A 3-21G quality set derived from the Huzinage MIDI basis sets. $ E.D. Glendening and D. Feller, J. Phys. Chem. 99, 3060 (1995) $ $ ## DIFFUSE FUNCTIONS $ Elements Reference $ -------- ---------- $ H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 $ (1983). $ $ ## POLARIZATION FUNCTIONS $ Elements Reference $ -------- ---------- $ Na - Ar: W.J. Pietro, M.M. Francl, W.J. Hehre, D.J. DeFrees, J.A. Pople and $ J.S. Binkley, J. Am. Chem. Soc. 104, 5039 (1982) $ a 1 $ HYDROGEN (3s) -> [2s] $ HYDROGEN (Diffuse s) $ S-TYPE FUNCTIONS 4 3 0 5.4471780 0.15628500 0.00000000 0.00000000 0.8245470 0.90469100 0.00000000 0.00000000 0.1831920 0.00000000 1.00000000 0.00000000 0.0360000 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (3s) -> [2s] $ S-TYPE FUNCTIONS 3 2 0 13.6267000 0.17523000 0.00000000 1.9993500 0.89348300 0.00000000 0.3829930 0.00000000 1.00000000 a 3 $ LITHIUM (6s,3p) -> [3s,2p] $ LITHIUM (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 36.8382000 0.06966860 0.00000000 0.00000000 0.00000000 5.4817200 0.38134600 0.00000000 0.00000000 0.00000000 1.1132700 0.68170200 0.00000000 0.00000000 0.00000000 0.5402050 0.00000000 -0.26312700 0.00000000 0.00000000 0.1022550 0.00000000 1.14339000 0.00000000 0.00000000 0.0285650 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 0.5402050 0.16154600 0.00000000 0.00000000 0.1022550 0.91566300 0.00000000 0.00000000 0.0285650 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (6s,3p) -> [3s,2p] $ BERYLLIUM (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 71.8876000 0.06442630 0.00000000 0.00000000 0.00000000 10.7289000 0.36609600 0.00000000 0.00000000 0.00000000 2.2220500 0.69593400 0.00000000 0.00000000 0.00000000 1.2954800 0.00000000 -0.42106400 0.00000000 0.00000000 0.2688810 0.00000000 1.22407000 0.00000000 0.00000000 0.0773500 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 1.2954800 0.20513200 0.00000000 0.00000000 0.2688810 0.88252800 0.00000000 0.00000000 0.0773500 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (6s,3p) -> [3s,2p] $ BORON (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 116.4340000 0.06296050 0.00000000 0.00000000 0.00000000 17.4314000 0.36330400 0.00000000 0.00000000 0.00000000 3.6801600 0.69725500 0.00000000 0.00000000 0.00000000 2.2818700 0.00000000 -0.36866200 0.00000000 0.00000000 0.4652480 0.00000000 1.19944000 0.00000000 0.00000000 0.1243280 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 2.2818700 0.23115200 0.00000000 0.00000000 0.4652480 0.86676400 0.00000000 0.00000000 0.1243280 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (6s,3p) -> [3s,2p] $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 172.2560000 0.06176690 0.00000000 0.00000000 0.00000000 25.9109000 0.35879400 0.00000000 0.00000000 0.00000000 5.5333500 0.70071300 0.00000000 0.00000000 0.00000000 3.6649800 0.00000000 -0.39589700 0.00000000 0.00000000 0.7705450 0.00000000 1.21584000 0.00000000 0.00000000 0.1958570 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 3.6649800 0.23646000 0.00000000 0.00000000 0.7705450 0.86061900 0.00000000 0.00000000 0.1958570 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (6s,3p) -> [3s,2p] $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 242.7660000 0.05986570 0.00000000 0.00000000 0.00000000 36.4851000 0.35295500 0.00000000 0.00000000 0.00000000 7.8144900 0.70651300 0.00000000 0.00000000 0.00000000 5.4252200 0.00000000 -0.41330100 0.00000000 0.00000000 1.1491500 0.00000000 1.22442000 0.00000000 0.00000000 0.2832050 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 5.4252200 0.23797200 0.00000000 0.00000000 1.1491500 0.85895300 0.00000000 0.00000000 0.2832050 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (6s,3p) -> [3s,2p] $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 322.0370000 0.05923940 0.00000000 0.00000000 0.00000000 48.4308000 0.35150000 0.00000000 0.00000000 0.00000000 10.4206000 0.70765800 0.00000000 0.00000000 0.00000000 7.4029400 0.00000000 -0.40445300 0.00000000 0.00000000 1.5762000 0.00000000 1.22156000 0.00000000 0.00000000 0.3736840 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 7.4029400 0.24458600 0.00000000 0.00000000 1.5762000 0.85395500 0.00000000 0.00000000 0.3736840 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (6s,3p) -> [3s,2p] $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 413.8010000 0.05854830 0.00000000 0.00000000 0.00000000 62.2446000 0.34930800 0.00000000 0.00000000 0.00000000 13.4340000 0.70963200 0.00000000 0.00000000 0.00000000 9.7775900 0.00000000 -0.40732700 0.00000000 0.00000000 2.0861700 0.00000000 1.22314000 0.00000000 0.00000000 0.4823830 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 9.7775900 0.24668000 0.00000000 0.00000000 2.0861700 0.85232100 0.00000000 0.00000000 0.4823830 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (6s,3p) -> [3s,2p] $ NEON (Diffuse sp) $ S-TYPE FUNCTIONS 7 4 0 515.7240000 0.05814300 0.00000000 0.00000000 0.00000000 77.6538000 0.34795100 0.00000000 0.00000000 0.00000000 16.8136000 0.71071400 0.00000000 0.00000000 0.00000000 12.4830000 0.00000000 -0.40992200 0.00000000 0.00000000 2.6645100 0.00000000 1.22431000 0.00000000 0.00000000 0.6062500 0.00000000 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 3 0 12.4830000 0.24746000 0.00000000 0.00000000 2.6645100 0.85174300 0.00000000 0.00000000 0.6062500 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (9s,6p) -> [4s,3p] $ SODIUM (Diffuse sp) $ SODIUM (1d) $ S-TYPE FUNCTIONS 10 5 0 547.6130000 0.06749110 0.00000000 0.00000000 0.00000000 0.00000000 82.0678000 0.39350500 0.00000000 0.00000000 0.00000000 0.00000000 17.6917000 0.66560500 0.00000000 0.00000000 0.00000000 0.00000000 17.5407000 0.00000000 -0.11193700 0.00000000 0.00000000 0.00000000 3.7939800 0.00000000 0.25465400 0.00000000 0.00000000 0.00000000 0.9064410 0.00000000 0.84441700 0.00000000 0.00000000 0.00000000 0.5018240 0.00000000 0.00000000 -0.21966000 0.00000000 0.00000000 0.0609458 0.00000000 0.00000000 1.08912000 0.00000000 0.00000000 0.0244349 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 17.5407000 0.12823300 0.00000000 0.00000000 0.00000000 3.7939800 0.47153300 0.00000000 0.00000000 0.00000000 0.9064410 0.60427300 0.00000000 0.00000000 0.00000000 0.5018240 0.00000000 0.00906650 0.00000000 0.00000000 0.0609458 0.00000000 0.99720200 0.00000000 0.00000000 0.0244349 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 12 $ MAGNESIUM (9s,6p) -> [4s,3p] $ MAGNESIUM (Diffuse sp) $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 10 5 0 652.8410000 0.06759820 0.00000000 0.00000000 0.00000000 0.00000000 98.3805000 0.39177800 0.00000000 0.00000000 0.00000000 0.00000000 21.2996000 0.66666100 0.00000000 0.00000000 0.00000000 0.00000000 23.3727000 0.00000000 -0.11024600 0.00000000 0.00000000 0.00000000 5.1995300 0.00000000 0.18411900 0.00000000 0.00000000 0.00000000 1.3150800 0.00000000 0.89639900 0.00000000 0.00000000 0.00000000 0.6113490 0.00000000 0.00000000 -0.36110100 0.00000000 0.00000000 0.1418410 0.00000000 0.00000000 1.21505000 0.00000000 0.00000000 0.0464011 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 23.3727000 0.12101400 0.00000000 0.00000000 0.00000000 5.1995300 0.46281000 0.00000000 0.00000000 0.00000000 1.3150800 0.60690700 0.00000000 0.00000000 0.00000000 0.6113490 0.00000000 0.02426330 0.00000000 0.00000000 0.1418410 0.00000000 0.98667300 0.00000000 0.00000000 0.0464011 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 13 $ ALUMINUM (9s,6p) -> [4s,3p] $ ALUMINUM (Diffuse sp) $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 10 5 0 775.7370000 0.06683470 0.00000000 0.00000000 0.00000000 0.00000000 116.9520000 0.38906100 0.00000000 0.00000000 0.00000000 0.00000000 25.3326000 0.66946800 0.00000000 0.00000000 0.00000000 0.00000000 29.4796000 0.00000000 -0.10790200 0.00000000 0.00000000 0.00000000 6.6331400 0.00000000 0.14624500 0.00000000 0.00000000 0.00000000 1.7267500 0.00000000 0.92373000 0.00000000 0.00000000 0.00000000 0.9461600 0.00000000 0.00000000 -0.32032700 0.00000000 0.00000000 0.2025060 0.00000000 0.00000000 1.18412000 0.00000000 0.00000000 0.0639088 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 29.4796000 0.11757400 0.00000000 0.00000000 0.00000000 6.6331400 0.46117400 0.00000000 0.00000000 0.00000000 1.7267500 0.60553500 0.00000000 0.00000000 0.00000000 0.9461600 0.00000000 0.05193830 0.00000000 0.00000000 0.2025060 0.00000000 0.97266000 0.00000000 0.00000000 0.0639088 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 a 14 $ SILICON (9s,6p) -> [4s,3p] $ SILICON (Diffuse sp) $ SILICON (1d) $ S-TYPE FUNCTIONS 10 5 0 910.6550000 0.06608230 0.00000000 0.00000000 0.00000000 0.00000000 137.3360000 0.38622900 0.00000000 0.00000000 0.00000000 0.00000000 29.7601000 0.67238000 0.00000000 0.00000000 0.00000000 0.00000000 36.6716000 0.00000000 -0.10451100 0.00000000 0.00000000 0.00000000 8.3172900 0.00000000 0.10741000 0.00000000 0.00000000 0.00000000 2.2164500 0.00000000 0.95144600 0.00000000 0.00000000 0.00000000 1.0791300 0.00000000 0.00000000 -0.37610800 0.00000000 0.00000000 0.3024220 0.00000000 0.00000000 1.25165000 0.00000000 0.00000000 0.0933392 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 36.6716000 0.11335500 0.00000000 0.00000000 0.00000000 8.3172900 0.45757800 0.00000000 0.00000000 0.00000000 2.2164500 0.60742700 0.00000000 0.00000000 0.00000000 1.0791300 0.00000000 0.06710300 0.00000000 0.00000000 0.3024220 0.00000000 0.95688300 0.00000000 0.00000000 0.0933392 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 a 15 $ PHOSPHORUS (9s,6p) -> [4s,3p] $ PHOSPHORUS (Diffuse sp) $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 10 5 0 1054.9000000 0.06554100 0.00000000 0.00000000 0.00000000 0.00000000 159.1950000 0.38403600 0.00000000 0.00000000 0.00000000 0.00000000 34.5304000 0.67454100 0.00000000 0.00000000 0.00000000 0.00000000 44.2866000 0.00000000 -0.10213000 0.00000000 0.00000000 0.00000000 10.1019000 0.00000000 0.08159200 0.00000000 0.00000000 0.00000000 2.7399700 0.00000000 0.96978800 0.00000000 0.00000000 0.00000000 1.2186500 0.00000000 0.00000000 -0.37149500 0.00000000 0.00000000 0.3955460 0.00000000 0.00000000 1.27099000 0.00000000 0.00000000 0.1228110 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 44.2866000 0.11085100 0.00000000 0.00000000 0.00000000 10.1019000 0.45649500 0.00000000 0.00000000 0.00000000 2.7399700 0.60693600 0.00000000 0.00000000 0.00000000 1.2186500 0.00000000 0.09158200 0.00000000 0.00000000 0.3955460 0.00000000 0.93492400 0.00000000 0.00000000 0.1228110 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 a 16 $ SULFUR (9s,6p) -> [4s,3p] $ SULFUR (Diffuse sp) $ SULFUR (1d) $ S-TYPE FUNCTIONS 10 5 0 1210.6200000 0.06500700 0.00000000 0.00000000 0.00000000 0.00000000 182.7470000 0.38204000 0.00000000 0.00000000 0.00000000 0.00000000 39.6673000 0.67654500 0.00000000 0.00000000 0.00000000 0.00000000 52.2236000 0.00000000 -0.10031000 0.00000000 0.00000000 0.00000000 11.9629000 0.00000000 0.06508800 0.00000000 0.00000000 0.00000000 3.2891100 0.00000000 0.98145500 0.00000000 0.00000000 0.00000000 1.2238400 0.00000000 0.00000000 -0.28608900 0.00000000 0.00000000 0.4573030 0.00000000 0.00000000 1.22806000 0.00000000 0.00000000 0.1422690 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 52.2236000 0.10964600 0.00000000 0.00000000 0.00000000 11.9629000 0.45764900 0.00000000 0.00000000 0.00000000 3.2891100 0.60426100 0.00000000 0.00000000 0.00000000 1.2238400 0.00000000 0.16477700 0.00000000 0.00000000 0.4573030 0.00000000 0.87085500 0.00000000 0.00000000 0.1422690 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 a 17 $ CHLORINE (9s,6p) -> [4s,3p] $ CHLORINE (Diffuse sp) $ CHLORINE (1d) $ S-TYPE FUNCTIONS 10 5 0 1376.4000000 0.06458270 0.00000000 0.00000000 0.00000000 0.00000000 207.8570000 0.38036300 0.00000000 0.00000000 0.00000000 0.00000000 45.1554000 0.67819000 0.00000000 0.00000000 0.00000000 0.00000000 60.8014000 0.00000000 -0.09876390 0.00000000 0.00000000 0.00000000 13.9765000 0.00000000 0.05113380 0.00000000 0.00000000 0.00000000 3.8871000 0.00000000 0.99133700 0.00000000 0.00000000 0.00000000 1.3529900 0.00000000 0.00000000 -0.22240100 0.00000000 0.00000000 0.5269550 0.00000000 0.00000000 1.18252000 0.00000000 0.00000000 0.1667140 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 4 0 60.8014000 0.10859800 0.00000000 0.00000000 0.00000000 13.9765000 0.45868200 0.00000000 0.00000000 0.00000000 3.8871000 0.60196200 0.00000000 0.00000000 0.00000000 1.3529900 0.00000000 0.21921600 0.00000000 0.00000000 0.5269550 0.00000000 0.82232100 0.00000000 0.00000000 0.1667140 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 ergo-3.8/basis/6-31++G0000755000175000017500000007046413427502153011130 00000000000000$Basis = 6-31++G $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, $Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. $ Pople, J. Chem. Phys. 62, 2921 (1975). $Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, $ D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) $K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. $ 109, 1223 (1998) $** $ Note: He and Ne are unpublished basis sets taken from the Gaussian $ program $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $H,Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). $Na - Ar : M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. $ DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). $K - Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus $ J. Chem. Phys. 109, 1223 (1998) $ Note: He and Ne are unpublished basis sets taken from Gaussian. a 1 $ HYDROGEN (4s) -> [2s] $ HYDROGEN (Diffuse s) $ S-TYPE FUNCTIONS 5 3 0 18.7311370 0.03349460 0.00000000 0.00000000 2.8253937 0.23472695 0.00000000 0.00000000 0.6401217 0.81375733 0.00000000 0.00000000 0.1612778 0.00000000 1.00000000 0.00000000 0.0360000 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 a 3 $ LITHIUM (10s,4p) -> [3s,2p] $ LITHIUM (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 642.4189200 0.00214260 0.00000000 0.00000000 0.00000000 96.7985150 0.01620890 0.00000000 0.00000000 0.00000000 22.0911210 0.07731560 0.00000000 0.00000000 0.00000000 6.2010703 0.24578600 0.00000000 0.00000000 0.00000000 1.9351177 0.47018900 0.00000000 0.00000000 0.00000000 0.6367358 0.34547080 0.00000000 0.00000000 0.00000000 2.3249184 0.00000000 -0.03509170 0.00000000 0.00000000 0.6324306 0.00000000 -0.19123280 0.00000000 0.00000000 0.0790534 0.00000000 1.08398780 0.00000000 0.00000000 0.0359620 0.00000000 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 2.3249184 0.00894150 0.00000000 0.00000000 0.6324306 0.14100950 0.00000000 0.00000000 0.0790534 0.94536370 0.00000000 0.00000000 0.0359620 0.00000000 1.00000000 0.00000000 0.0074000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s,4p) -> [3s,2p] $ BERYLLIUM (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 1264.5857000 0.00194480 0.00000000 0.00000000 0.00000000 189.9368100 0.01483510 0.00000000 0.00000000 0.00000000 43.1590890 0.07209060 0.00000000 0.00000000 0.00000000 12.0986630 0.23715420 0.00000000 0.00000000 0.00000000 3.8063232 0.46919870 0.00000000 0.00000000 0.00000000 1.2728903 0.35652020 0.00000000 0.00000000 0.00000000 3.1964631 0.00000000 -0.11264870 0.00000000 0.00000000 0.7478133 0.00000000 -0.22950640 0.00000000 0.00000000 0.2199663 0.00000000 1.18691670 0.00000000 0.00000000 0.0823099 0.00000000 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 3.1964631 0.05598020 0.00000000 0.00000000 0.7478133 0.26155060 0.00000000 0.00000000 0.2199663 0.79397230 0.00000000 0.00000000 0.0823099 0.00000000 1.00000000 0.00000000 0.0207000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,4p) -> [3s,2p] $ BORON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 2068.8823000 0.00186630 0.00000000 0.00000000 0.00000000 310.6495700 0.01425150 0.00000000 0.00000000 0.00000000 70.6830330 0.06955160 0.00000000 0.00000000 0.00000000 19.8610800 0.23257290 0.00000000 0.00000000 0.00000000 6.2993048 0.46707870 0.00000000 0.00000000 0.00000000 2.1270270 0.36343140 0.00000000 0.00000000 0.00000000 4.7279710 0.00000000 -0.13039380 0.00000000 0.00000000 1.1903377 0.00000000 -0.13078890 0.00000000 0.00000000 0.3594117 0.00000000 1.13094440 0.00000000 0.00000000 0.1267512 0.00000000 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 4.7279710 0.07459760 0.00000000 0.00000000 1.1903377 0.30784670 0.00000000 0.00000000 0.3594117 0.74345680 0.00000000 0.00000000 0.1267512 0.00000000 1.00000000 0.00000000 0.0315000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,4p) -> [3s,2p] $ CARBON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 3047.5249000 0.00183470 0.00000000 0.00000000 0.00000000 457.3695100 0.01403730 0.00000000 0.00000000 0.00000000 103.9486900 0.06884260 0.00000000 0.00000000 0.00000000 29.2101550 0.23218440 0.00000000 0.00000000 0.00000000 9.2866630 0.46794130 0.00000000 0.00000000 0.00000000 3.1639270 0.36231200 0.00000000 0.00000000 0.00000000 7.8682724 0.00000000 -0.11933240 0.00000000 0.00000000 1.8812885 0.00000000 -0.16085420 0.00000000 0.00000000 0.5442493 0.00000000 1.14345640 0.00000000 0.00000000 0.1687144 0.00000000 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 7.8682724 0.06899910 0.00000000 0.00000000 1.8812885 0.31642400 0.00000000 0.00000000 0.5442493 0.74430830 0.00000000 0.00000000 0.1687144 0.00000000 1.00000000 0.00000000 0.0438000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,4p) -> [3s,2p] $ NITROGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 4173.5110000 0.00183480 0.00000000 0.00000000 0.00000000 627.4579000 0.01399500 0.00000000 0.00000000 0.00000000 142.9021000 0.06858700 0.00000000 0.00000000 0.00000000 40.2343300 0.23224100 0.00000000 0.00000000 0.00000000 12.8202100 0.46907000 0.00000000 0.00000000 0.00000000 4.3904370 0.36045500 0.00000000 0.00000000 0.00000000 11.6263580 0.00000000 -0.11496100 0.00000000 0.00000000 2.7162800 0.00000000 -0.16911800 0.00000000 0.00000000 0.7722180 0.00000000 1.14585200 0.00000000 0.00000000 0.2120313 0.00000000 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 11.6263580 0.06758000 0.00000000 0.00000000 2.7162800 0.32390700 0.00000000 0.00000000 0.7722180 0.74089500 0.00000000 0.00000000 0.2120313 0.00000000 1.00000000 0.00000000 0.0639000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,4p) -> [3s,2p] $ OXYGEN (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 5484.6717000 0.00183110 0.00000000 0.00000000 0.00000000 825.2349500 0.01395010 0.00000000 0.00000000 0.00000000 188.0469600 0.06844510 0.00000000 0.00000000 0.00000000 52.9645000 0.23271430 0.00000000 0.00000000 0.00000000 16.8975700 0.47019300 0.00000000 0.00000000 0.00000000 5.7996353 0.35852090 0.00000000 0.00000000 0.00000000 15.5396160 0.00000000 -0.11077750 0.00000000 0.00000000 3.5999336 0.00000000 -0.14802630 0.00000000 0.00000000 1.0137618 0.00000000 1.13076700 0.00000000 0.00000000 0.2700058 0.00000000 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 15.5396160 0.07087430 0.00000000 0.00000000 3.5999336 0.33975280 0.00000000 0.00000000 1.0137618 0.72715860 0.00000000 0.00000000 0.2700058 0.00000000 1.00000000 0.00000000 0.0845000 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,4p) -> [3s,2p] $ FLUORINE (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 7001.1713000 0.00181960 0.00000000 0.00000000 0.00000000 1051.3660000 0.01391600 0.00000000 0.00000000 0.00000000 239.2857000 0.06840500 0.00000000 0.00000000 0.00000000 67.3974500 0.23318600 0.00000000 0.00000000 0.00000000 21.5199600 0.47126700 0.00000000 0.00000000 0.00000000 7.4031010 0.35661900 0.00000000 0.00000000 0.00000000 20.8479500 0.00000000 -0.10850700 0.00000000 0.00000000 4.8083080 0.00000000 -0.14645200 0.00000000 0.00000000 1.3440700 0.00000000 1.12868900 0.00000000 0.00000000 0.3581514 0.00000000 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 20.8479500 0.07162900 0.00000000 0.00000000 4.8083080 0.34591200 0.00000000 0.00000000 1.3440700 0.72247000 0.00000000 0.00000000 0.3581514 0.00000000 1.00000000 0.00000000 0.1076000 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,4p) -> [3s,2p] $ NEON (Diffuse sp) $ S-TYPE FUNCTIONS 11 4 0 8425.8515300 0.00188435 0.00000000 0.00000000 0.00000000 1268.5194000 0.01433690 0.00000000 0.00000000 0.00000000 289.6214140 0.07010962 0.00000000 0.00000000 0.00000000 81.8590040 0.23737327 0.00000000 0.00000000 0.00000000 26.2515079 0.47300713 0.00000000 0.00000000 0.00000000 9.0947205 0.34840124 0.00000000 0.00000000 0.00000000 26.5321310 0.00000000 -0.10711829 0.00000000 0.00000000 6.1017550 0.00000000 -0.14616382 0.00000000 0.00000000 1.6962715 0.00000000 1.12777350 0.00000000 0.00000000 0.4458187 0.00000000 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 26.5321310 0.07190959 0.00000000 0.00000000 6.1017550 0.34951337 0.00000000 0.00000000 1.6962715 0.71994051 0.00000000 0.00000000 0.4458187 0.00000000 1.00000000 0.00000000 0.1300000 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (16s,10p) -> [4s,3p] $ SODIUM (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 9993.2000000 0.00193770 0.00000000 0.00000000 0.00000000 0.00000000 1499.8900000 0.01480700 0.00000000 0.00000000 0.00000000 0.00000000 341.9510000 0.07270600 0.00000000 0.00000000 0.00000000 0.00000000 94.6797000 0.25262900 0.00000000 0.00000000 0.00000000 0.00000000 29.7345000 0.49324200 0.00000000 0.00000000 0.00000000 0.00000000 10.0063000 0.31316900 0.00000000 0.00000000 0.00000000 0.00000000 150.9630000 0.00000000 -0.00354210 0.00000000 0.00000000 0.00000000 35.5878000 0.00000000 -0.04395900 0.00000000 0.00000000 0.00000000 11.1683000 0.00000000 -0.10975210 0.00000000 0.00000000 0.00000000 3.9020100 0.00000000 0.18739800 0.00000000 0.00000000 0.00000000 1.3817700 0.00000000 0.64669900 0.00000000 0.00000000 0.00000000 0.4663820 0.00000000 0.30605800 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 0.00000000 -0.24850300 0.00000000 0.00000000 0.0843530 0.00000000 0.00000000 -0.13170400 0.00000000 0.00000000 0.0666350 0.00000000 0.00000000 1.23352000 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 150.9630000 0.00500170 0.00000000 0.00000000 0.00000000 35.5878000 0.03551100 0.00000000 0.00000000 0.00000000 11.1683000 0.14282500 0.00000000 0.00000000 0.00000000 3.9020100 0.33862000 0.00000000 0.00000000 0.00000000 1.3817700 0.45157900 0.00000000 0.00000000 0.00000000 0.4663820 0.27327100 0.00000000 0.00000000 0.00000000 0.4979660 0.00000000 -0.02302300 0.00000000 0.00000000 0.0843530 0.00000000 0.95035900 0.00000000 0.00000000 0.0666350 0.00000000 0.05985800 0.00000000 0.00000000 0.0259544 0.00000000 0.00000000 1.00000000 0.00000000 0.0076000 0.00000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (16s,10p) -> [4s,3p] $ MAGNESIUM (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 11722.8000000 0.00197780 0.00000000 0.00000000 0.00000000 0.00000000 1759.9300000 0.01511400 0.00000000 0.00000000 0.00000000 0.00000000 400.8460000 0.07391100 0.00000000 0.00000000 0.00000000 0.00000000 112.8070000 0.24919100 0.00000000 0.00000000 0.00000000 0.00000000 35.9997000 0.48792800 0.00000000 0.00000000 0.00000000 0.00000000 12.1828000 0.31966200 0.00000000 0.00000000 0.00000000 0.00000000 189.1800000 0.00000000 -0.00323720 0.00000000 0.00000000 0.00000000 45.2119000 0.00000000 -0.04100800 0.00000000 0.00000000 0.00000000 14.3563000 0.00000000 -0.11260000 0.00000000 0.00000000 0.00000000 5.1388600 0.00000000 0.14863300 0.00000000 0.00000000 0.00000000 1.9065200 0.00000000 0.61649700 0.00000000 0.00000000 0.00000000 0.7058870 0.00000000 0.36482900 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 0.00000000 -0.21229000 0.00000000 0.00000000 0.2690350 0.00000000 0.00000000 -0.10798500 0.00000000 0.00000000 0.1173790 0.00000000 0.00000000 1.17584000 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 189.1800000 0.00492810 0.00000000 0.00000000 0.00000000 45.2119000 0.03498900 0.00000000 0.00000000 0.00000000 14.3563000 0.14072500 0.00000000 0.00000000 0.00000000 5.1388600 0.33364200 0.00000000 0.00000000 0.00000000 1.9065200 0.44494000 0.00000000 0.00000000 0.00000000 0.7058870 0.26925400 0.00000000 0.00000000 0.00000000 0.9293400 0.00000000 -0.02241900 0.00000000 0.00000000 0.2690350 0.00000000 0.19227000 0.00000000 0.00000000 0.1173790 0.00000000 0.84618100 0.00000000 0.00000000 0.0421061 0.00000000 0.00000000 1.00000000 0.00000000 0.0146000 0.00000000 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (16s,10p) -> [4s,3p] $ ALUMINUM (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 13983.1000000 0.00194270 0.00000000 0.00000000 0.00000000 0.00000000 2098.7500000 0.01486000 0.00000000 0.00000000 0.00000000 0.00000000 477.7050000 0.07284900 0.00000000 0.00000000 0.00000000 0.00000000 134.3600000 0.24683000 0.00000000 0.00000000 0.00000000 0.00000000 42.8709000 0.48725800 0.00000000 0.00000000 0.00000000 0.00000000 14.5189000 0.32349600 0.00000000 0.00000000 0.00000000 0.00000000 239.6680000 0.00000000 -0.00292620 0.00000000 0.00000000 0.00000000 57.4419000 0.00000000 -0.03740800 0.00000000 0.00000000 0.00000000 18.2859000 0.00000000 -0.11448700 0.00000000 0.00000000 0.00000000 6.5991400 0.00000000 0.11563500 0.00000000 0.00000000 0.00000000 2.4904900 0.00000000 0.61259500 0.00000000 0.00000000 0.00000000 0.9445400 0.00000000 0.39379900 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 0.00000000 -0.22760600 0.00000000 0.00000000 0.3975900 0.00000000 0.00000000 0.14458300 0.00000000 0.00000000 0.1600950 0.00000000 0.00000000 1.09279000 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 239.6680000 0.00460290 0.00000000 0.00000000 0.00000000 57.4419000 0.03319900 0.00000000 0.00000000 0.00000000 18.2859000 0.13628200 0.00000000 0.00000000 0.00000000 6.5991400 0.33047600 0.00000000 0.00000000 0.00000000 2.4904900 0.44914600 0.00000000 0.00000000 0.00000000 0.9445400 0.26570400 0.00000000 0.00000000 0.00000000 1.2779000 0.00000000 -0.01751300 0.00000000 0.00000000 0.3975900 0.00000000 0.24453300 0.00000000 0.00000000 0.1600950 0.00000000 0.80493400 0.00000000 0.00000000 0.0556577 0.00000000 0.00000000 1.00000000 0.00000000 0.0318000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (16s,10p) -> [4s,3p] $ SILICON (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 16115.9000000 0.00195948 0.00000000 0.00000000 0.00000000 0.00000000 2425.5800000 0.01492880 0.00000000 0.00000000 0.00000000 0.00000000 553.8670000 0.07284780 0.00000000 0.00000000 0.00000000 0.00000000 156.3400000 0.24613000 0.00000000 0.00000000 0.00000000 0.00000000 50.0683000 0.48591400 0.00000000 0.00000000 0.00000000 0.00000000 17.0178000 0.32500200 0.00000000 0.00000000 0.00000000 0.00000000 292.7180000 0.00000000 -0.00278094 0.00000000 0.00000000 0.00000000 69.8731000 0.00000000 -0.03571460 0.00000000 0.00000000 0.00000000 22.3363000 0.00000000 -0.11498500 0.00000000 0.00000000 0.00000000 8.1503900 0.00000000 0.09356340 0.00000000 0.00000000 0.00000000 3.1345800 0.00000000 0.60301700 0.00000000 0.00000000 0.00000000 1.2254300 0.00000000 0.41895900 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 0.00000000 -0.24463000 0.00000000 0.00000000 0.5729220 0.00000000 0.00000000 0.00431572 0.00000000 0.00000000 0.2221920 0.00000000 0.00000000 1.09818000 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 292.7180000 0.00443826 0.00000000 0.00000000 0.00000000 69.8731000 0.03266790 0.00000000 0.00000000 0.00000000 22.3363000 0.13472100 0.00000000 0.00000000 0.00000000 8.1503900 0.32867800 0.00000000 0.00000000 0.00000000 3.1345800 0.44964000 0.00000000 0.00000000 0.00000000 1.2254300 0.26137200 0.00000000 0.00000000 0.00000000 1.7273800 0.00000000 -0.01779510 0.00000000 0.00000000 0.5729220 0.00000000 0.25353900 0.00000000 0.00000000 0.2221920 0.00000000 0.80066900 0.00000000 0.00000000 0.0778369 0.00000000 0.00000000 1.00000000 0.00000000 0.0331000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,10p) -> [4s,3p] $ PHOSPHORUS (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 19413.3000000 0.00185160 0.00000000 0.00000000 0.00000000 0.00000000 2909.4200000 0.01420620 0.00000000 0.00000000 0.00000000 0.00000000 661.3640000 0.06999950 0.00000000 0.00000000 0.00000000 0.00000000 185.7590000 0.24007900 0.00000000 0.00000000 0.00000000 0.00000000 59.1943000 0.48476200 0.00000000 0.00000000 0.00000000 0.00000000 20.0310000 0.33520000 0.00000000 0.00000000 0.00000000 0.00000000 339.4780000 0.00000000 -0.00278217 0.00000000 0.00000000 0.00000000 81.0101000 0.00000000 -0.03604990 0.00000000 0.00000000 0.00000000 25.8780000 0.00000000 -0.11663100 0.00000000 0.00000000 0.00000000 9.4522100 0.00000000 0.09683280 0.00000000 0.00000000 0.00000000 3.6656600 0.00000000 0.61441800 0.00000000 0.00000000 0.00000000 1.4674600 0.00000000 0.40379800 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 0.00000000 -0.25292300 0.00000000 0.00000000 0.7489970 0.00000000 0.00000000 0.03285170 0.00000000 0.00000000 0.2831450 0.00000000 0.00000000 1.08125000 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 339.4780000 0.00456462 0.00000000 0.00000000 0.00000000 81.0101000 0.03369360 0.00000000 0.00000000 0.00000000 25.8780000 0.13975500 0.00000000 0.00000000 0.00000000 9.4522100 0.33936200 0.00000000 0.00000000 0.00000000 3.6656600 0.45092100 0.00000000 0.00000000 0.00000000 1.4674600 0.23858600 0.00000000 0.00000000 0.00000000 2.1562300 0.00000000 -0.01776530 0.00000000 0.00000000 0.7489970 0.00000000 0.27405800 0.00000000 0.00000000 0.2831450 0.00000000 0.78542100 0.00000000 0.00000000 0.0998317 0.00000000 0.00000000 1.00000000 0.00000000 0.0348000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (16s,10p) -> [4s,3p] $ SULFUR (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 21917.1000000 0.00186900 0.00000000 0.00000000 0.00000000 0.00000000 3301.4900000 0.01423000 0.00000000 0.00000000 0.00000000 0.00000000 754.1460000 0.06969600 0.00000000 0.00000000 0.00000000 0.00000000 212.7110000 0.23848700 0.00000000 0.00000000 0.00000000 0.00000000 67.9896000 0.48330700 0.00000000 0.00000000 0.00000000 0.00000000 23.0515000 0.33807400 0.00000000 0.00000000 0.00000000 0.00000000 423.7350000 0.00000000 -0.00237670 0.00000000 0.00000000 0.00000000 100.7100000 0.00000000 -0.03169300 0.00000000 0.00000000 0.00000000 32.1599000 0.00000000 -0.11331700 0.00000000 0.00000000 0.00000000 11.8079000 0.00000000 0.05609000 0.00000000 0.00000000 0.00000000 4.6311000 0.00000000 0.59225500 0.00000000 0.00000000 0.00000000 1.8702500 0.00000000 0.45500600 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 0.00000000 -0.25037400 0.00000000 0.00000000 0.9221670 0.00000000 0.00000000 0.06695700 0.00000000 0.00000000 0.3412870 0.00000000 0.00000000 1.05451000 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 423.7350000 0.00406100 0.00000000 0.00000000 0.00000000 100.7100000 0.03068100 0.00000000 0.00000000 0.00000000 32.1599000 0.13045200 0.00000000 0.00000000 0.00000000 11.8079000 0.32720500 0.00000000 0.00000000 0.00000000 4.6311000 0.45285100 0.00000000 0.00000000 0.00000000 1.8702500 0.25604200 0.00000000 0.00000000 0.00000000 2.6158400 0.00000000 -0.01451100 0.00000000 0.00000000 0.9221670 0.00000000 0.31026300 0.00000000 0.00000000 0.3412870 0.00000000 0.75448300 0.00000000 0.00000000 0.1171670 0.00000000 0.00000000 1.00000000 0.00000000 0.0405000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,10p) -> [4s,3p] $ CHLORINE (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 25180.1000000 0.00183300 0.00000000 0.00000000 0.00000000 0.00000000 3780.3500000 0.01403400 0.00000000 0.00000000 0.00000000 0.00000000 860.4740000 0.06909700 0.00000000 0.00000000 0.00000000 0.00000000 242.1450000 0.23745200 0.00000000 0.00000000 0.00000000 0.00000000 77.3349000 0.48303400 0.00000000 0.00000000 0.00000000 0.00000000 26.2470000 0.33985600 0.00000000 0.00000000 0.00000000 0.00000000 491.7650000 0.00000000 -0.00229740 0.00000000 0.00000000 0.00000000 116.9840000 0.00000000 -0.03071400 0.00000000 0.00000000 0.00000000 37.4153000 0.00000000 -0.11252800 0.00000000 0.00000000 0.00000000 13.7834000 0.00000000 0.04501600 0.00000000 0.00000000 0.00000000 5.4521500 0.00000000 0.58935300 0.00000000 0.00000000 0.00000000 2.2258800 0.00000000 0.46520600 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 0.00000000 -0.25183000 0.00000000 0.00000000 1.1442700 0.00000000 0.00000000 0.06158900 0.00000000 0.00000000 0.4203770 0.00000000 0.00000000 1.06018000 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 491.7650000 0.00398940 0.00000000 0.00000000 0.00000000 116.9840000 0.03031800 0.00000000 0.00000000 0.00000000 37.4153000 0.12988000 0.00000000 0.00000000 0.00000000 13.7834000 0.32795100 0.00000000 0.00000000 0.00000000 5.4521500 0.45352700 0.00000000 0.00000000 0.00000000 2.2258800 0.25215400 0.00000000 0.00000000 0.00000000 3.1864900 0.00000000 -0.01429900 0.00000000 0.00000000 1.1442700 0.00000000 0.32357200 0.00000000 0.00000000 0.4203770 0.00000000 0.74350700 0.00000000 0.00000000 0.1426570 0.00000000 0.00000000 1.00000000 0.00000000 0.0483000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (16s,10p) -> [4s,3p] $ ARGON (Diffuse sp) $ S-TYPE FUNCTIONS 17 5 0 28348.3000000 0.00182526 0.00000000 0.00000000 0.00000000 0.00000000 4257.6200000 0.01396860 0.00000000 0.00000000 0.00000000 0.00000000 969.8570000 0.06870730 0.00000000 0.00000000 0.00000000 0.00000000 273.2630000 0.23620400 0.00000000 0.00000000 0.00000000 0.00000000 87.3695000 0.48221400 0.00000000 0.00000000 0.00000000 0.00000000 29.6867000 0.34204300 0.00000000 0.00000000 0.00000000 0.00000000 575.8910000 0.00000000 -0.00215972 0.00000000 0.00000000 0.00000000 136.8160000 0.00000000 -0.02907750 0.00000000 0.00000000 0.00000000 43.8098000 0.00000000 -0.11082700 0.00000000 0.00000000 0.00000000 16.2094000 0.00000000 0.02769990 0.00000000 0.00000000 0.00000000 6.4608400 0.00000000 0.57761300 0.00000000 0.00000000 0.00000000 2.6511400 0.00000000 0.48868800 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 0.00000000 -0.25559200 0.00000000 0.00000000 1.4137300 0.00000000 0.00000000 0.03780660 0.00000000 0.00000000 0.5166460 0.00000000 0.00000000 1.08056000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 4 0 575.8910000 0.00380665 0.00000000 0.00000000 0.00000000 136.8160000 0.02923050 0.00000000 0.00000000 0.00000000 43.8098000 0.12646700 0.00000000 0.00000000 0.00000000 16.2094000 0.32351000 0.00000000 0.00000000 0.00000000 6.4608400 0.45489600 0.00000000 0.00000000 0.00000000 2.6511400 0.25663000 0.00000000 0.00000000 0.00000000 3.8602800 0.00000000 -0.01591970 0.00000000 0.00000000 1.4137300 0.00000000 0.32464600 0.00000000 0.00000000 0.5166460 0.00000000 0.74399000 0.00000000 0.00000000 0.1738880 0.00000000 0.00000000 1.00000000 0.00000000 0.0600000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/cc-pV(6+d)Z0000644000175000017500000007645713427502153012042 00000000000000$ Basis =cc-pV(6+d)Z $ $Elements supported $ Al Si P S Cl Ar $ $ REFERENCES $Elements References $-------- ---------- $Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys. 114, 9244 (2001) $ $******************************************************************************* a 13 $ ALUMINUM (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 21 8 0 3652000.0000 0.00000190 -0.00000050 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 546800.00000 0.00001450 -0.00000380 0.00000090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124500.00000 0.00007620 -0.00001980 0.00000460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35440.00000 0.00031580 -0.00008210 0.00001900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11840.00000 0.00109740 -0.00028580 0.00006590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4434.00000000 0.00336970 -0.00087850 0.00020310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1812.00000000 0.00932220 -0.00244820 0.00056470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 791.50000000 0.02379920 -0.00631000 0.00146200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 361.00000000 0.05681910 -0.01548540 0.00357940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169.50000000 0.12246800 -0.03495890 0.00815160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81.68000000 0.22389700 -0.07077290 0.01652760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.28000000 0.31344600 -0.11942300 0.02854670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.25000000 0.27497500 -0.14884200 0.03614840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.23000000 0.11056400 -0.05904650 0.01538040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.80200000 0.01192150 0.21669300 -0.06121410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.33900000 0.00065280 0.47655700 -0.15126300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.16300000 0.00047350 0.37559000 -0.22301200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58820000 -0.00002700 0.08665810 -0.08328640 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.23110000 0.00001760 0.00243370 0.38683000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10270000 -0.00001030 -0.00023910 0.59043200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04521000 0.00000190 0.00011980 0.21007500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 7 0 2884.00000000 0.00006380 -0.00000800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 683.20000000 0.00056310 -0.00006510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.00000000 0.00316910 -0.00039990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84.82000000 0.01324010 -0.00153690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.81000000 0.04334030 -0.00556440 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.22000000 0.11195000 -0.01311060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.70200000 0.21779600 -0.02972000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.74100000 0.31167500 -0.03471950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.83100000 0.31672200 -0.05516210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.88780000 0.17961300 -0.00216990 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39890000 0.03151090 0.02515620 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.17180000 0.00007280 0.31722700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07298000 0.00065930 0.09778030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03069000 -0.00014140 0.71634400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 4.24000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.85000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.74900000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.35000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06610000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.87560000 1.00000000 0.00000000 0.00000000 0.00000000 0.44720000 0.00000000 1.00000000 0.00000000 0.00000000 0.22840000 0.00000000 0.00000000 1.00000000 0.00000000 0.11670000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.69520000 1.00000000 0.00000000 0.00000000 0.37710000 0.00000000 1.00000000 0.00000000 0.20460000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.65600000 1.00000000 0.00000000 0.33000000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 1 1 0 0.53020000 1.00000000 a 14 $ SILICON (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 21 8 0 4465000.0000 0.00000170 -0.00000050 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 668500.00000 0.00001360 -0.00000360 0.00000090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 152200.00000 0.00007140 -0.00001900 0.00000490 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43300.00000 0.00029730 -0.00007910 0.00002030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14410.00000 0.00103830 -0.00027690 0.00007090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5394.00000000 0.00317470 -0.00084720 0.00021720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2212.00000000 0.00873240 -0.00234780 0.00060130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 968.10000000 0.02238300 -0.00607050 0.00155910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 441.20000000 0.05372730 -0.01497110 0.00384430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 207.10000000 0.11664900 -0.03397290 0.00877970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.80000000 0.21597800 -0.06945840 0.01803880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.24000000 0.30956600 -0.11900100 0.03152240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.74000000 0.28394500 -0.15364500 0.04169050 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.47000000 0.12223200 -0.07046840 0.02009730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.79500000 0.01419520 0.21314900 -0.06674840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.83000000 0.00031210 0.49159600 -0.18190600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.40700000 0.00061900 0.37831000 -0.26029500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.69950000 -0.00012750 0.07575240 -0.05442000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.30830000 0.00005060 0.00158400 0.42984500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13850000 -0.00002790 0.00034350 0.57876300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06145000 0.00000540 0.00005930 0.18973500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 7 0 3572.00000000 0.00005990 -0.00001280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 846.00000000 0.00052960 -0.00011260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 274.80000000 0.00299580 -0.00064020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105.00000000 0.01263350 -0.00270290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.35000000 0.04190440 -0.00907890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.08000000 0.11025900 -0.02423480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.53000000 0.21883100 -0.04934600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.63400000 0.31782800 -0.07258590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.28000000 0.31942500 -0.08042580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.11600000 0.17063400 -0.02760760 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49910000 0.02683420 0.17014800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.22540000 -0.00030200 0.41115800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10010000 0.00079320 0.42507000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04332000 -0.00011870 0.14478900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 6.82500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.76300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.83500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.50700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.23200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09770000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 1.35100000 1.00000000 0.00000000 0.00000000 0.00000000 0.66000000 0.00000000 1.00000000 0.00000000 0.00000000 0.32250000 0.00000000 0.00000000 1.00000000 0.00000000 0.15750000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.85280000 1.00000000 0.00000000 0.00000000 0.46310000 0.00000000 1.00000000 0.00000000 0.25150000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.85570000 1.00000000 0.00000000 0.42310000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 1 1 0 0.69460000 1.00000000 a 15 $ PHOSPHORUS (21s,14p,6d,4f,3g,2h,1i) -> [8s,7p,6d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 21 8 0 5384000.0000 0.00000160 -0.00000040 0.00000010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 806200.00000 0.00001280 -0.00000350 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 183600.00000 0.00006720 -0.00001830 0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52250.00000 0.00027970 -0.00007590 0.00002090 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17390.00000 0.00097670 -0.00026570 0.00007300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6523.00000000 0.00296840 -0.00080800 0.00022210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2687.00000000 0.00812400 -0.00222730 0.00061220 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 1.00000000 0.00000000 0.38240000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 1.84500000 1.00000000 0.00000000 0.00000000 0.96570000 0.00000000 1.00000000 0.00000000 0.50550000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.87430000 1.00000000 0.00000000 0.88710000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 1 1 0 1.50660000 1.00000000 ergo-3.8/basis/cc-pwCVQZ0000644000175000017500000015461213427502153012015 00000000000000$ Basis = cc-pwCVQZ $ $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar $Elements References $-------- ---------- $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ Polarization and/or diffuse functions $Elements References $-------- ---------- $B - Ne: K.A. Peterson and T.H. Dunning, Jr. J. Chem. 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0.00000000 0.00000000 0.00000000 5.0850000 0.12778200 0.00000000 0.00000000 0.00000000 1.6090000 0.30847000 1.00000000 0.00000000 0.00000000 0.5363000 0.45305200 0.00000000 1.00000000 0.00000000 0.1833000 0.23888400 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 5.9940000 1.00000000 0.00000000 0.00000000 1.7450000 0.00000000 1.00000000 0.00000000 0.5600000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.2990000 1.00000000 0.00000000 1.2230000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.6800000 1.00000000 a 5 $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BORON Tight (3s,3p,2d,1f) $ S-TYPE FUNCTIONS 15 8 0 23870.00000 0.00008800 -0.00001800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3575.00000000 0.00068700 -0.00013900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 812.80000000 0.00360000 -0.00072500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 229.70000000 0.01494900 -0.00306300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74.69000000 0.05143500 -0.01058100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.81000000 0.14330200 -0.03136500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.32000000 0.30093500 -0.07101200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.17800000 0.40352600 -0.13210300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.72700000 0.22534000 -0.12307200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.47040000 0.01540700 0.26181900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18960000 -0.00395500 0.58666200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07394000 0.00112400 0.29049400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.76800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 10.41400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 28.78800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 22.26000000 0.00509500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.05800000 0.03320600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.48700000 0.13231400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50710000 0.33181800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18120000 0.47206300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06463000 0.25797900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.84700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 11.92500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 36.97100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 1.11000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.40200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.14500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.71800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 16.57400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.88200000 1.00000000 0.00000000 0.00000000 0.31100000 0.00000000 1.00000000 0.00000000 3.69200000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.67300000 1.00000000 a 6 $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ CARBON Tight (3s,3p,2d,1f) $ S-TYPE FUNCTIONS 15 8 0 33980.00000 0.00009100 -0.00001900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5089.00000000 0.00070400 -0.00015100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1157.00000000 0.00369300 -0.00078500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 326.60000000 0.01536000 -0.00332400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 106.10000000 0.05292900 -0.01151200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.11000000 0.14704300 -0.03416000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.75000000 0.30563100 -0.07717300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.03500000 0.39934500 -0.14149300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.53000000 0.21705100 -0.11801900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.73550000 0.01589400 0.27380600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29050000 -0.00308400 0.58651000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11110000 0.00097800 0.28543000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 5.58400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 15.10900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 40.88100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 34.51000000 0.00537800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.91500000 0.03613200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.36800000 0.14249300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.81320000 0.34215000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28900000 0.46386400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10070000 0.25002800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 5.99600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 18.05700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 54.38200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 1.84800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.64900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.22800000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.88800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 22.80400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 1.41900000 1.00000000 0.00000000 0.00000000 0.48500000 0.00000000 1.00000000 0.00000000 6.11600000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.01100000 1.00000000 a 7 $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NITROGEN Tight (3s,3p,2d,1f) $ S-TYPE FUNCTIONS 15 8 0 45840.00000 0.00009200 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6868.00000000 0.00071700 -0.00015900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1563.00000000 0.00374900 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 442.40000000 0.01553200 -0.00347800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.30000000 0.05314600 -0.01196600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.18000000 0.14678700 -0.03538800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.34000000 0.30466300 -0.08007700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.38100000 0.39768400 -0.14672200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.52900000 0.21764100 -0.11636000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.05400000 0.01696300 0.27991900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41180000 -0.00274500 0.58548100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.15520000 0.00095300 0.28402800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.82900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 20.73500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 54.91700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 49.33000000 0.00553300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.37000000 0.03796200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.43500000 0.14902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.18200000 0.34892200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41730000 0.45897200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14280000 0.24492300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 8.55400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 25.19000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 74.18500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 2.83700000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.96800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.33500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 8.69300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 31.16700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 2.02700000 1.00000000 0.00000000 0.00000000 0.68500000 0.00000000 1.00000000 0.00000000 8.97200000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.42700000 1.00000000 a 8 $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ OXYGEN Tight (3s,3p,2d,1f) $ S-TYPE FUNCTIONS 15 8 0 61420.00000 0.00009000 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9199.00000000 0.00069800 -0.00015900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2091.00000000 0.00366400 -0.00082900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 590.90000000 0.01521800 -0.00350800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 192.30000000 0.05242300 -0.01215600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69.32000000 0.14592100 -0.03626100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.97000000 0.30525800 -0.08299200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.10000000 0.39850800 -0.15209000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.68200000 0.21698000 -0.11533100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.42800000 0.01759400 0.28897900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.55470000 -0.00250200 0.58612800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20670000 0.00095400 0.27762400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.47800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 27.31400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 71.20600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 63.42000000 0.00604400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.66000000 0.04179900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.45900000 0.16114300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.53100000 0.35673100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.53020000 0.44830900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17500000 0.24494000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.16100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 32.45900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 94.39800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 3.77500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.30000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.44400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 11.46900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 39.23900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 2.66600000 1.00000000 0.00000000 0.00000000 0.85900000 0.00000000 1.00000000 0.00000000 12.16300000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.84600000 1.00000000 a 9 $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ FLUORINE Tight (3s,3p,2d,1f) $ S-TYPE FUNCTIONS 15 8 0 74530.00000 0.00009500 -0.00002200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11170.00000 0.00073800 -0.00017200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2543.00000000 0.00385800 -0.00089100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 721.00000000 0.01592600 -0.00374800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 235.90000000 0.05428900 -0.01286200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85.60000000 0.14951300 -0.03806100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.55000000 0.30825200 -0.08623900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.93000000 0.39485300 -0.15586500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.91500000 0.21103100 -0.11091400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.84300000 0.01715100 0.29876100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.71240000 -0.00201500 0.58501300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.26370000 0.00086900 0.27115900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 13.45400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 34.58100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 88.88000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 80.39000000 0.00634700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.63000000 0.04420400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.69400000 0.16851400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95300000 0.36156300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.67020000 0.44217800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21660000 0.24343500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.23000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 40.86200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 117.33900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 5.01400000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.72500000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.58600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 15.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 49.61000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 3.56200000 1.00000000 0.00000000 0.00000000 1.14800000 0.00000000 1.00000000 0.00000000 16.16800000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.37600000 1.00000000 a 10 $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NEON Tight (3s,3p,2d,1f) $ S-TYPE FUNCTIONS 15 8 0 99920.00000 0.00008600 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14960.00000 0.00066900 -0.00015800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3399.00000000 0.00351800 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 958.90000000 0.01466700 -0.00350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 311.20000000 0.05096200 -0.01223300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.70000000 0.14374400 -0.03701700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.32000000 0.30456200 -0.08611300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.80000000 0.40010500 -0.15838100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.50300000 0.21864400 -0.11428800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.33700000 0.01866400 0.29819100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.90010000 -0.00216700 0.58578400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33010000 0.00095100 0.27246700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 16.92300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 42.92300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 108.87000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 7 0 99.68000000 0.00656600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.15000000 0.04597900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.10800000 0.17341900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.44100000 0.36457100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.83390000 0.43818500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.26620000 0.24168000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 17.72400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 50.29100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 142.70100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 6.47100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.21300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.74700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 19.10400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 61.55500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 4.65700000 1.00000000 0.00000000 0.00000000 1.52400000 0.00000000 1.00000000 0.00000000 20.87700000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 2.98300000 1.00000000 a 13 $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ALUMINUM Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 419600.00000 0.00002782 -0.00000724 0.00000167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62830.00000 0.00021633 -0.00005617 0.00001296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14290.00000 0.00113754 -0.00029653 0.00006851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4038.00000000 0.00479635 -0.00124913 0.00028827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1312.00000000 0.01723890 -0.00455101 0.00105276 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 470.50000000 0.05380660 -0.01443930 0.00333878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 181.80000000 0.14132600 -0.04034640 0.00939217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74.46000000 0.28926800 -0.09226180 0.02160470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.90000000 0.38482500 -0.16451000 0.03958730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.96000000 0.23285200 -0.14129600 0.03491800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.18000000 0.02933300 0.19536500 -0.05284150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.26500000 -0.00300574 0.57247500 -0.19187800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.96640000 0.00166673 0.37404100 -0.25411500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24470000 -0.00060602 0.02341190 0.27507000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11840000 0.00043136 -0.00905197 0.60474300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05021000 -0.00012292 0.00211174 0.28762900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.79400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.91600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 8.54900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 891.30000000 0.00049175 -0.00008887 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.30000000 0.00415843 -0.00074582 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68.28000000 0.02125380 -0.00387025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.70000000 0.07640580 -0.01393500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.63000000 0.19427700 -0.03668600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.60200000 0.33442800 -0.06277970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.01500000 0.37502600 -0.07896020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87060000 0.20404100 -0.02885890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29720000 0.02137380 0.23825600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11000000 -0.00202144 0.55136300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03989000 0.00081725 0.35438500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.04900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.46800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 9.74000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.08040000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.37900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.88700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 10.96000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.15400000 1.00000000 0.00000000 0.00000000 0.00000000 0.40100000 0.00000000 1.00000000 0.00000000 0.00000000 1.46300000 0.00000000 0.00000000 1.00000000 0.00000000 6.81400000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.35700000 1.00000000 0.00000000 1.64500000 0.00000000 1.00000000 a 14 $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SILICON Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 513000.00000 0.00002609 -0.00000695 0.00000178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76820.00000 0.00020290 -0.00005396 0.00001381 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17470.00000 0.00106715 -0.00028472 0.00007300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4935.00000000 0.00450597 -0.00120203 0.00030767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1602.00000000 0.01623590 -0.00438397 0.00112563 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 574.10000000 0.05089130 -0.01397760 0.00358435 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 221.50000000 0.13515500 -0.03935160 0.01017280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90.54000000 0.28129200 -0.09142830 0.02375200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.74000000 0.38533600 -0.16560900 0.04434830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.95000000 0.24565100 -0.15250500 0.04190410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.45200000 0.03431450 0.16852400 -0.05025040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.87400000 -0.00334884 0.56928400 -0.21657800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00187625 0.39805600 -0.28644800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35990000 -0.00069333 0.02915090 0.26325600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16990000 0.00043831 -0.00848976 0.63490000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07066000 -0.00012262 0.00199603 0.29083200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.42000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.12200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 10.84200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1122.00000000 0.00044814 -0.00009649 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 266.00000000 0.00381639 -0.00081197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85.92000000 0.01981050 -0.00430087 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.33000000 0.07270170 -0.01575020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.37000000 0.18983900 -0.04295410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.80000000 0.33567200 -0.07525740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.55900000 0.37936500 -0.09714460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.12400000 0.20119300 -0.02275070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39880000 0.02085150 0.29198800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.15330000 -0.00170258 0.55067000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05728000 0.00075005 0.29761800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.56200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.46800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 11.67000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.12000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.30200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.97000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.47200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 15.19500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.21200000 1.00000000 0.00000000 0.00000000 0.00000000 0.54100000 0.00000000 1.00000000 0.00000000 0.00000000 1.85700000 0.00000000 0.00000000 1.00000000 0.00000000 8.53700000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.46100000 1.00000000 0.00000000 1.93400000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ PHOSPHORUS Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 615200.00000 0.00002475 -0.00000672 0.00000185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92120.00000 0.00019247 -0.00005223 0.00001434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20950.00000 0.00101202 -0.00027536 0.00007572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5920.00000000 0.00427261 -0.00116307 0.00031920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1922.00000000 0.01541610 -0.00424281 0.00116851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 688.00000000 0.04859760 -0.01361140 0.00374267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 265.00000000 0.13006000 -0.03851140 0.01068170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.20000000 0.27451400 -0.09066430 0.02526570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.22000000 0.38540200 -0.16658400 0.04792830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.23000000 0.25593400 -0.16144700 0.04770960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.85900000 0.03912370 0.14678100 -0.04665250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.54700000 -0.00368010 0.56668200 -0.23496800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.56400000 0.00208211 0.41643300 -0.31133700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.48880000 -0.00078848 0.03438440 0.25710900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22660000 0.00045405 -0.00780638 0.65365500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09331000 -0.00012664 0.00192259 0.29421200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.11300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.43400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 13.29800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1367.00000000 0.00042102 -0.00010083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 324.00000000 0.00360985 -0.00085450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.60000000 0.01892170 -0.00457116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.37000000 0.07055600 -0.01703270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.26000000 0.18815700 -0.04752040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.05600000 0.33870900 -0.08527860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.13000000 0.38194300 -0.10967600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.39400000 0.19526100 -0.01611810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.51790000 0.01994160 0.32289300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20320000 -0.00135121 0.54573800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07698000 0.00051714 0.26853800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.11200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.61500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 14.06000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.16500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.03600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.59000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.11900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 19.56600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.28000000 1.00000000 0.00000000 0.00000000 0.00000000 0.70300000 0.00000000 1.00000000 0.00000000 0.00000000 2.31000000 0.00000000 0.00000000 1.00000000 0.00000000 10.51800000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.59700000 1.00000000 0.00000000 2.32800000 0.00000000 1.00000000 a 16 $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SULFUR Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 727800.00000 0.00002360 -0.00000652 0.00000189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109000.00000 0.00018348 -0.00005066 0.00001469 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24800.00000 0.00096428 -0.00026683 0.00007755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7014.00000000 0.00406537 -0.00112601 0.00032651 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2278.00000000 0.01469730 -0.00411186 0.00119686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 814.70000000 0.04650810 -0.01324540 0.00384799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 313.40000000 0.12550800 -0.03770040 0.01105390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 127.70000000 0.26843300 -0.08985540 0.02646450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.48000000 0.38480900 -0.16709800 0.05087710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.85000000 0.26537200 -0.16935400 0.05300300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.42800000 0.04373260 0.12782400 -0.04255180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.29000000 -0.00378807 0.56486200 -0.25085300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.90900000 0.00218083 0.43176700 -0.33315200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62700000 -0.00083694 0.03893980 0.26379600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28730000 0.00044809 -0.00730260 0.66684900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11720000 -0.00012529 0.00192327 0.28845100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.80700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.78000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 15.90100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1546.00000000 0.00044118 -0.00011311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 366.40000000 0.00377571 -0.00095858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118.40000000 0.01983600 -0.00513471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.53000000 0.07420630 -0.01926410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.38000000 0.19732700 -0.05359800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.96500000 0.35185100 -0.09603330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.54100000 0.37868700 -0.11818300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.59100000 0.17093100 0.00923194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62050000 0.01515870 0.35884100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24200000 0.00006720 0.52581800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09014000 0.00040549 0.24887200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.52200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.53900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 16.13900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.20300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.11600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 8.52400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 23.32300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.33500000 1.00000000 0.00000000 0.00000000 0.00000000 0.86900000 0.00000000 1.00000000 0.00000000 0.00000000 2.80100000 0.00000000 0.00000000 1.00000000 0.00000000 12.70300000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.68300000 1.00000000 0.00000000 2.73900000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ CHLORINE Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 834900.00000 0.00002317 -0.00000650 0.00000197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 125000.00000 0.00018015 -0.00005049 0.00001526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28430.00000 0.00094778 -0.00026611 0.00008061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8033.00000000 0.00400139 -0.00112499 0.00033996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2608.00000000 0.01446290 -0.00410497 0.00124551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 933.90000000 0.04565860 -0.01319870 0.00399612 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 360.00000000 0.12324800 -0.03753420 0.01147510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 147.00000000 0.26436900 -0.08972330 0.02755040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62.88000000 0.38298900 -0.16767100 0.05329170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.60000000 0.27093400 -0.17476300 0.05712460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.08000000 0.04714040 0.11490900 -0.03952010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.07500000 -0.00371766 0.56361800 -0.26434300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.27800000 0.00219158 0.44160600 -0.34929100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77750000 -0.00084985 0.04266970 0.26967100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35270000 0.00042466 -0.00667229 0.67607300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14310000 -0.00012002 0.00190729 0.28467900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.57000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.27700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 18.83100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1703.00000000 0.00047404 -0.00012827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 403.60000000 0.00406412 -0.00109356 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 130.30000000 0.02133550 -0.00583429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.05000000 0.07946110 -0.02192580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.26000000 0.20892700 -0.06013850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.78700000 0.36494500 -0.10692900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.91900000 0.37172500 -0.12245400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.76500000 0.14629200 0.03836190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72070000 0.01079060 0.38525600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28390000 0.00117004 0.50726500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10600000 0.00033941 0.22721800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.93200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 8.49200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 18.33800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.25400000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.55100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.79900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 10.31200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 27.99100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.42300000 1.00000000 0.00000000 0.00000000 0.00000000 1.08900000 0.00000000 1.00000000 0.00000000 0.00000000 3.38900000 0.00000000 0.00000000 1.00000000 0.00000000 15.18800000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.82700000 1.00000000 0.00000000 3.23900000 0.00000000 1.00000000 a 18 $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ARGON Tight (3s,3p,3d,2f,1g) $ S-TYPE FUNCTIONS 19 9 0 950600.00000 0.00002275 -0.00000646 0.00000202 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142300.00000 0.00017694 -0.00005023 0.00001569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32360.00000 0.00093128 -0.00026480 0.00008286 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9145.00000000 0.00392860 -0.00111895 0.00034926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2970.00000000 0.01420640 -0.00408276 0.00127976 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1064.00000000 0.04481140 -0.01312160 0.00410365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 410.80000000 0.12100100 -0.03728550 0.01177890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168.00000000 0.26057900 -0.08947090 0.02838680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.99000000 0.38136400 -0.16805400 0.05524060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.67000000 0.27605800 -0.17959400 0.06074920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.89000000 0.05051790 0.10295300 -0.03620120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.92900000 -0.00359866 0.56263000 -0.27539800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.67800000 0.00218798 0.45035500 -0.36284500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.94160000 -0.00086236 0.04606070 0.27311800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.42390000 0.00040523 -0.00603691 0.68289900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17140000 -0.00011616 0.00188744 0.28341700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 5.38600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 10.86700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 21.92600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 14 8 0 1890.00000000 0.00049575 -0.00013886 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 447.80000000 0.00425172 -0.00118870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.60000000 0.02232770 -0.00632553 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.46000000 0.08308780 -0.02388130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.51000000 0.21711000 -0.06492380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.77400000 0.37450700 -0.11544400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.36800000 0.36644500 -0.12365100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95900000 0.12924500 0.06490550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.82600000 0.00692249 0.40363300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32970000 0.00083615 0.49059200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12420000 -0.00015267 0.20852800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.41100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.55600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 20.70200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 0.31100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.87300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.53000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 12.21500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 32.93300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.54300000 1.00000000 0.00000000 0.00000000 0.00000000 1.32500000 0.00000000 1.00000000 0.00000000 0.00000000 4.03000000 0.00000000 0.00000000 1.00000000 0.00000000 17.87400000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 1.00700000 1.00000000 0.00000000 3.81600000 0.00000000 1.00000000 ergo-3.8/basis/Ahlrichs-VTZ0000755000175000017500000015733113427502153012522 00000000000000$Ahlrichs VTZ $ $ REFERENCE $ Elements References -------- $ ---------- H - Kr: A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys $ . 97, 2571 (1992). a 1 $ HYDROGEN (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 34.0613410 0.00602520 0.00000000 0.00000000 5.1235746 0.04502109 0.00000000 0.00000000 1.1646626 0.20189726 0.00000000 0.00000000 0.3272304 0.00000000 1.00000000 0.00000000 0.1030724 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ S-TYPE FUNCTIONS 5 3 0 98.0783216 0.00758031 0.00000000 0.00000000 14.7644042 0.05484862 0.00000000 0.00000000 3.3185831 0.22074382 0.00000000 0.00000000 0.8741387 0.00000000 1.00000000 0.00000000 0.2445990 0.00000000 0.00000000 1.00000000 a 3 $ LITHIUM (10s) -> [6s] $ S-TYPE FUNCTIONS 10 6 0 3341.4028812 0.00068826 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 500.9515931 0.00532964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.0110311 0.02756437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.2654731 0.10988243 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.4720585 0.33943049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.6978284 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.3712085 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5190846 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0745329 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0282336 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (10s) -> [6s] $ S-TYPE FUNCTIONS 10 6 0 6526.1477796 0.00043732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 978.3549642 0.00338821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.6586576 0.01756309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.0130283 0.07058048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.4687202 0.22263836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.2692487 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.7393701 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0615791 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1815844 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0588268 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 5658.4992000 0.00055208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 848.6970300 0.00426514 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 193.1365600 0.02185317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.5863170 0.08457068 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.6001260 0.24304764 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.1269618 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2245270 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5565035 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2387623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0857940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.4558020 -0.00502606 0.00000000 0.00000000 5.1030675 -0.03282698 0.00000000 0.00000000 1.4984096 -0.13140941 0.00000000 0.00000000 0.5098907 -0.33125264 0.00000000 0.00000000 0.1819135 0.00000000 1.00000000 0.00000000 0.0648272 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 8506.0384000 0.00053374 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1275.7329000 0.00412502 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 290.3118700 0.02117134 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 82.0562000 0.08241786 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.4796410 0.24012858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.2414585 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3643530 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8717416 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3635235 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1287314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.7094960 0.00533010 0.00000000 0.00000000 7.9590883 0.03586581 0.00000000 0.00000000 2.3786972 0.14200299 0.00000000 0.00000000 0.8154007 0.34203105 0.00000000 0.00000000 0.2895378 0.00000000 1.00000000 0.00000000 0.1008475 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 11913.4167560 -0.00052297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1786.7213834 -0.00404284 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 406.5901283 -0.02077272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 114.9252507 -0.08118314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.1058834 -0.23871497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.9716762 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.7302291 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2525184 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5126007 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1793971 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.2187584 0.00555270 0.00000000 0.00000000 11.3489353 0.03805462 0.00000000 0.00000000 3.4285088 0.14941412 0.00000000 0.00000000 1.1799513 0.34898187 0.00000000 0.00000000 0.4172612 0.00000000 1.00000000 0.00000000 0.1429513 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 15902.6474590 0.00051500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2384.9537829 0.00398198 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.7195718 0.02047697 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 153.4040787 0.08026237 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.5457161 0.23766840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.3396499 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.3303355 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.6995882 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6895449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2393603 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.2705240 0.00607092 0.00000000 0.00000000 14.6233123 0.04194769 0.00000000 0.00000000 4.4489518 0.16156884 0.00000000 0.00000000 1.5281513 0.35682779 0.00000000 0.00000000 0.5299732 0.00000000 1.00000000 0.00000000 0.1750945 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 20450.4890000 0.00051103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3066.9547000 0.00395188 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 697.9100300 0.02033455 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 197.2702000 0.07987648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 63.7283430 0.23775601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.3218090 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.1557609 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.2114295 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8903857 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3069660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.2180200 0.00637445 0.00000000 0.00000000 18.5872810 0.04436019 0.00000000 0.00000000 5.6844581 0.16880038 0.00000000 0.00000000 1.9512781 0.36162979 0.00000000 0.00000000 0.6702411 0.00000000 1.00000000 0.00000000 0.2168225 0.00000000 0.00000000 1.00000000 a 10 $ NEON (10s,6p) -> [6s,3p] $ S-TYPE FUNCTIONS 10 6 0 25558.3983200 -0.00050573 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3832.9404804 -0.00391125 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 872.2107378 -0.02013482 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 246.5375541 -0.07922343 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79.6583949 -0.23675798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.9197996 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.2071317 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.7883187 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1153995 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.7609664 0.00656487 0.00000000 0.00000000 23.1676890 0.04595815 0.00000000 0.00000000 7.1133899 0.17349981 0.00000000 0.00000000 2.4418574 0.36486075 0.00000000 0.00000000 0.8344206 0.00000000 1.00000000 0.00000000 0.2663988 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (12s,6p) -> [7s,2p] $ S-TYPE FUNCTIONS 12 7 0 48876.1981470 0.00030496 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7327.2863708 0.00236328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1667.4194652 0.01226845 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 471.5810120 0.04962518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 152.9366981 0.15949592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 54.3558555 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 20.7652228 0.00000000 0.00000000 0.40072046 0.00000000 0.00000000 0.00000000 0.0000000 8.3599496 0.00000000 0.00000000 0.18337373 0.00000000 0.00000000 0.00000000 0.0000000 2.1480946 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.6881941 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.0604771 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0271341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 6 2 0 137.9625476 0.00592646 0.00000000 32.2091054 0.04254399 0.00000000 9.9746379 0.16644535 0.00000000 3.4780930 0.36814915 0.00000000 1.2284372 0.45781035 0.00000000 0.4173194 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,6p) -> [7s,2p] $ S-TYPE FUNCTIONS 12 7 0 58088.3497780 0.00029218 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8708.1180998 0.00226442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1981.6224182 0.01175604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 560.4398600 0.04756994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 181.7297611 0.15308048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 64.6033357 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 24.7421447 0.00000000 0.00000000 0.39883561 0.00000000 0.00000000 0.00000000 0.0000000 10.0246647 0.00000000 0.00000000 0.18188815 0.00000000 0.00000000 0.00000000 0.0000000 2.6947441 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.9114525 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.1068967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0400916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 6 2 0 179.8337272 0.00538198 0.00000000 42.1130967 0.03932575 0.00000000 13.1173538 0.15749044 0.00000000 4.6229435 0.35940561 0.00000000 1.6685786 0.45516230 0.00000000 0.5854780 0.00000000 0.21970492 a 14 $ SILICON (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 79079.4340000 0.00026431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 11855.0100000 0.00204851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2697.7051000 0.01063724 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 762.8722700 0.04308248 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 247.2845500 0.13898279 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 87.9312400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 33.8232840 0.00000000 0.00000000 0.44071543 0.00000000 0.00000000 0.00000000 0.0000000 13.8681080 0.00000000 0.00000000 0.20091165 0.00000000 0.00000000 0.00000000 0.0000000 3.9920017 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.4659925 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.2527109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0924917 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 483.0235200 0.00191615 0.00000000 0.00000000 0.00000000 0.00000000 114.2508100 0.01530977 0.00000000 0.00000000 0.00000000 0.00000000 36.3877860 0.07109436 0.00000000 0.00000000 0.00000000 0.00000000 13.4117040 0.21243244 0.00000000 0.00000000 0.00000000 0.00000000 5.2884033 0.38976302 0.00000000 0.00000000 0.00000000 0.00000000 2.1374219 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8646846 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2548986 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0793970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 91049.0495250 0.00025380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 13649.2488640 0.00196712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3105.9432074 0.01021606 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 878.2598263 0.04139916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 284.6339291 0.13375415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 101.2061001 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 38.9778414 0.00000000 0.00000000 0.45416113 0.00000000 0.00000000 0.00000000 0.0000000 16.0484941 0.00000000 0.00000000 0.20742198 0.00000000 0.00000000 0.00000000 0.0000000 4.7225339 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 1.7825222 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.3396297 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1233386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 528.4438933 -0.00228152 0.00000000 0.00000000 0.00000000 0.00000000 124.9714995 -0.01818364 0.00000000 0.00000000 0.00000000 0.00000000 39.7957092 -0.08394070 0.00000000 0.00000000 0.00000000 0.00000000 14.6575450 -0.24604714 0.00000000 0.00000000 0.00000000 0.00000000 5.7578893 -0.43655668 0.00000000 0.00000000 0.00000000 0.00000000 2.3123201 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8899378 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3046715 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1007815 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 103953.9500000 0.00024743 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 15583.7860000 0.00191777 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3546.1293000 0.00996100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1002.6808000 0.04038643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 324.9028800 0.13067523 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 115.5122500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 44.5282100 0.00000000 0.00000000 0.50403551 0.00000000 0.00000000 0.00000000 0.0000000 18.3978920 0.00000000 0.00000000 0.23068051 0.00000000 0.00000000 0.00000000 0.0000000 5.5100683 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.1259867 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.4369189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1573085 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 606.6936700 0.00232296 0.00000000 0.00000000 0.00000000 0.00000000 143.5069600 0.01857053 0.00000000 0.00000000 0.00000000 0.00000000 45.7461600 0.08603274 0.00000000 0.00000000 0.00000000 0.00000000 16.8729120 0.25248431 0.00000000 0.00000000 0.00000000 0.00000000 6.6399196 0.44632742 0.00000000 0.00000000 0.00000000 0.00000000 2.6727135 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0000089 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3543894 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1167131 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 117805.7900000 0.00024181 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 17660.2650000 0.00187427 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4018.5973000 0.00973629 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1136.2231000 0.03949475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 368.1206200 0.12797166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 130.8615400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 50.4790110 0.00000000 0.00000000 0.42874094 0.00000000 0.00000000 0.00000000 0.0000000 20.9168050 0.00000000 0.00000000 0.19668493 0.00000000 0.00000000 0.00000000 0.0000000 6.3531388 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.4948014 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.5433595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.1943437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 681.0687900 0.00236589 0.00000000 0.00000000 0.00000000 0.00000000 161.1135900 0.01894072 0.00000000 0.00000000 0.00000000 0.00000000 51.3866370 0.08784513 0.00000000 0.00000000 0.00000000 0.00000000 18.9585120 0.25707435 0.00000000 0.00000000 0.00000000 0.00000000 3.0035158 0.37152361 0.00000000 0.00000000 0.00000000 0.00000000 7.4565293 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0609361 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3945202 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1332328 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,9p) -> [7s,5p] $ S-TYPE FUNCTIONS 12 7 0 132594.7425500 0.00025484 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 19877.2100510 0.00197533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4523.0525989 0.01026246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1278.8031045 0.04164867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 414.2561894 0.13513377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 147.2419411 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 56.8261554 0.00000000 0.00000000 0.45141633 0.00000000 0.00000000 0.00000000 0.0000000 23.6040860 0.00000000 0.00000000 0.20758832 0.00000000 0.00000000 0.00000000 0.0000000 7.2524952 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.8892980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.6588798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.2343956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 828.3396980 0.00217730 0.00000000 0.00000000 0.00000000 0.00000000 196.0651076 0.01759744 0.00000000 0.00000000 0.00000000 0.00000000 62.6812276 0.08290592 0.00000000 0.00000000 0.00000000 0.00000000 23.2250778 0.24934103 0.00000000 0.00000000 0.00000000 0.00000000 9.2167815 0.45327281 0.00000000 0.00000000 0.00000000 0.00000000 3.7595533 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4316786 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5129827 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1682149 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (14s,9p) -> [8s,5p] $ S-TYPE FUNCTIONS 14 8 0 182594.2732400 -0.00022775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 27369.0049860 -0.00176640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6229.1737971 -0.00919497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1764.5823486 -0.03745508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 577.0512059 -0.12204454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 210.2493336 -0.29898972 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 82.6178306 0.00000000 -0.40514697 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 33.2331845 0.00000000 -0.29253151 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.1064902 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.3340259 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.8455442 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.3282163 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0364035 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0176463 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 891.0544687 0.00218429 0.00000000 0.00000000 0.00000000 0.00000000 211.0158200 0.01758911 0.00000000 0.00000000 0.00000000 0.00000000 67.6714124 0.08177747 0.00000000 0.00000000 0.00000000 0.00000000 25.2714881 0.00000000 0.24565632 0.00000000 0.00000000 0.00000000 10.1389590 0.00000000 0.43398377 0.00000000 0.00000000 0.00000000 4.2018627 0.00000000 0.36237665 0.00000000 0.00000000 0.00000000 1.6029467 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6146125 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2219930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (14s,9p) -> [8s,5p] $ S-TYPE FUNCTIONS 14 8 0 202698.9551900 0.00022296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 30382.4659150 0.00172932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6915.0833150 0.00900226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1959.0210984 0.03666989 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 640.9360207 0.11940987 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 233.9769684 0.29182526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 92.2891983 0.00000000 0.40441528 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 37.2544799 0.00000000 0.29631289 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9.1319843 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.8177858 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.0493475 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.4286599 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0628226 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0260162 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1019.7607638 -0.00205986 0.00000000 0.00000000 0.00000000 0.00000000 241.5963076 -0.01665008 0.00000000 0.00000000 0.00000000 0.00000000 77.6370121 -0.07776460 0.00000000 0.00000000 0.00000000 0.00000000 29.1154194 0.00000000 -0.24180561 0.00000000 0.00000000 0.00000000 11.7625936 0.00000000 -0.43257799 0.00000000 0.00000000 0.00000000 4.9228924 0.00000000 -0.36732482 0.00000000 0.00000000 0.00000000 1.9223257 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.7579620 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2843020 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 224356.9429700 0.00021996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 33628.7060600 0.00170604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7654.0171483 0.00888153 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2168.4396566 0.03618370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 709.6266386 0.11783927 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 259.3173133 0.28791645 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 102.4780376 0.00000000 0.36705139 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 41.4431397 0.00000000 0.27161996 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 10.2018556 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.3044983 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.2219457 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.4972518 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0727281 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0293938 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1154.9909592 0.00201027 0.00000000 0.00000000 0.00000000 0.00000000 273.7049661 0.01630507 0.00000000 0.00000000 0.00000000 0.00000000 88.0693273 0.07652789 0.00000000 0.00000000 0.00000000 0.00000000 33.1107600 0.00000000 0.23950904 0.00000000 0.00000000 0.00000000 13.4364408 0.00000000 0.43235380 0.00000000 0.00000000 0.00000000 5.6580985 0.00000000 0.36969429 0.00000000 0.00000000 0.00000000 2.2436704 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8879800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3328241 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 19.2385240 0.02705466 0.00000000 0.00000000 5.1173306 0.13813250 0.00000000 0.00000000 1.6549884 0.34895303 0.00000000 0.00000000 0.5401760 0.00000000 1.00000000 0.00000000 0.1621063 0.00000000 0.00000000 1.00000000 a 22 $ TITANIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 247254.2047200 -0.00022396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 37060.7475770 -0.00173712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8435.1700312 -0.00904390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2389.8299020 -0.03685082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 782.2311987 -0.12004208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 286.0677641 -0.29336894 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 113.2064433 0.00000000 -0.39817815 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 45.8457204 0.00000000 -0.29713034 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11.3285248 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.8125219 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.3957659 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.5632790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0805130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0319265 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1298.4162107 0.00202474 0.00000000 0.00000000 0.00000000 0.00000000 307.7562578 0.01647259 0.00000000 0.00000000 0.00000000 0.00000000 99.1312339 0.07766728 0.00000000 0.00000000 0.00000000 0.00000000 37.3453056 0.00000000 0.24328820 0.00000000 0.00000000 0.00000000 15.2107126 0.00000000 0.44259359 0.00000000 0.00000000 0.00000000 6.4368981 0.00000000 0.38049636 0.00000000 0.00000000 0.00000000 2.5843929 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.0229993 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.3823396 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 23.4657510 0.02654283 0.00000000 0.00000000 6.3332301 0.13802285 0.00000000 0.00000000 2.0764080 0.35327843 0.00000000 0.00000000 0.6904116 0.00000000 1.00000000 0.00000000 0.2109252 0.00000000 0.00000000 1.00000000 a 23 $ VANADIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 271348.1594400 0.00021967 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 40672.0050780 0.00170386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9257.0761385 0.00887137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2622.7328773 0.03615432 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 858.5948019 0.11780891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 314.1941865 0.28802536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 124.4786213 0.00000000 0.42757917 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 50.4693993 0.00000000 0.32144231 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 12.5138469 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.3447758 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.5755631 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.6306903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0879544 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0342969 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1450.0319327 -0.00195174 0.00000000 0.00000000 0.00000000 0.00000000 343.7504988 -0.01592201 0.00000000 0.00000000 0.00000000 0.00000000 110.8252171 -0.07538526 0.00000000 0.00000000 0.00000000 0.00000000 41.8224645 0.00000000 -0.23665641 0.00000000 0.00000000 0.00000000 17.0880737 0.00000000 -0.43346920 0.00000000 0.00000000 0.00000000 7.2613219 0.00000000 -0.37433001 0.00000000 0.00000000 0.00000000 2.9458145 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.1650210 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4339938 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.3603359 0.02664427 0.00000000 0.00000000 7.4542766 0.13999436 0.00000000 0.00000000 2.4632270 0.35761186 0.00000000 0.00000000 0.8249954 0.00000000 1.00000000 0.00000000 0.2526297 0.00000000 0.00000000 1.00000000 a 24 $ CHROMIUM (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 296910.3817500 0.00021632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 44503.2979810 0.00167789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 10129.0837310 0.00873677 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2869.8125395 0.03561401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 939.5285183 0.11612082 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 343.8766756 0.28429366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 136.2724208 0.00000000 0.39618805 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 55.2749359 0.00000000 0.29934143 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 13.7537151 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.8893064 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.7366782 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.6761902 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0921876 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0361201 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1608.8743670 0.00193645 0.00000000 0.00000000 0.00000000 0.00000000 381.4298701 0.01583901 0.00000000 0.00000000 0.00000000 0.00000000 123.0192684 0.07535015 0.00000000 0.00000000 0.00000000 0.00000000 46.4467821 0.00000000 0.23949451 0.00000000 0.00000000 0.00000000 19.0034948 0.00000000 0.44099403 0.00000000 0.00000000 0.00000000 8.0889965 0.00000000 0.38019976 0.00000000 0.00000000 0.00000000 3.3013704 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.2877624 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.4654684 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 27.5467337 0.03063326 0.00000000 0.00000000 7.4647941 0.15604066 0.00000000 0.00000000 2.4327524 0.37003058 0.00000000 0.00000000 0.7818782 0.00000000 1.00000000 0.00000000 0.2197738 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 323081.7447500 -0.00021859 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 48425.9871470 -0.00169554 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11021.9284210 -0.00882905 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3122.8651683 -0.03599386 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1022.5702211 -0.11736441 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 374.5666773 -0.28725943 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 148.6501395 0.00000000 -0.38025988 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 60.3790568 0.00000000 -0.28945411 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 15.0612890 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6.4827687 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.9535131 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.7701785 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1019203 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0386197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1777.8786824 -0.00193316 0.00000000 0.00000000 0.00000000 0.00000000 421.5775418 -0.01584401 0.00000000 0.00000000 0.00000000 0.00000000 136.1133400 -0.07556898 0.00000000 0.00000000 0.00000000 0.00000000 51.5067786 0.00000000 -0.23597435 0.00000000 0.00000000 0.00000000 21.1532254 0.00000000 -0.43718792 0.00000000 0.00000000 0.00000000 9.0477144 0.00000000 -0.38024193 0.00000000 0.00000000 0.00000000 3.7308564 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.4705332 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.5439184 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 35.4248166 0.02827075 0.00000000 0.00000000 9.7813282 0.15071665 0.00000000 0.00000000 3.2670713 0.38158552 0.00000000 0.00000000 1.1028272 0.00000000 1.00000000 0.00000000 0.3374809 0.00000000 0.00000000 1.00000000 a 26 $ IRON (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 350644.1260700 0.00021930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 52557.1044770 0.00170109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11962.1576030 0.00885852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3389.2987902 0.03611937 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1109.9409814 0.11780528 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 406.7589212 0.28846626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 161.5541920 0.00000000 0.38162019 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 65.6752112 0.00000000 0.29212575 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 16.4257132 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.0930282 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.1594285 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.8477135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1107950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0413168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 1953.6045319 0.00193816 0.00000000 0.00000000 0.00000000 0.00000000 463.2931407 0.01591620 0.00000000 0.00000000 0.00000000 0.00000000 149.6749333 0.07614915 0.00000000 0.00000000 0.00000000 0.00000000 56.7071120 0.00000000 0.23624430 0.00000000 0.00000000 0.00000000 23.3410289 0.00000000 0.43978885 0.00000000 0.00000000 0.00000000 10.0113932 0.00000000 0.38362586 0.00000000 0.00000000 0.00000000 4.1564020 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.6369583 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6037630 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 38.9664424 0.02788407 0.00000000 0.00000000 10.7989709 0.14863135 0.00000000 0.00000000 3.6129748 0.36912959 0.00000000 0.00000000 1.2130286 0.00000000 1.00000000 0.00000000 0.3652398 0.00000000 0.00000000 1.00000000 a 27 $ COBALT (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 379411.7746100 -0.00021548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 56868.9343960 -0.00167144 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 12943.6084620 -0.00870445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3667.4532601 -0.03549617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1201.1404591 -0.11581023 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 440.3391948 -0.28374608 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 175.0003530 0.00000000 -0.38404173 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 71.1909815 0.00000000 -0.29545416 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 17.8490079 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.7276070 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.3708061 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.9262827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1190862 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0437824 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2137.6007768 -0.00190579 0.00000000 0.00000000 0.00000000 0.00000000 506.9729217 -0.01567839 0.00000000 0.00000000 0.00000000 0.00000000 163.8752488 -0.07522963 0.00000000 0.00000000 0.00000000 0.00000000 62.1518990 0.00000000 -0.23369231 0.00000000 0.00000000 0.00000000 25.6323314 0.00000000 -0.43693103 0.00000000 0.00000000 0.00000000 11.0207390 0.00000000 -0.38210863 0.00000000 0.00000000 0.00000000 4.6024341 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.8102832 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6656922 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 42.9243728 0.02975487 0.00000000 0.00000000 11.9408096 0.15885714 0.00000000 0.00000000 4.0037210 0.38970618 0.00000000 0.00000000 1.3412567 0.00000000 0.49652611 0.00000000 0.4001124 0.00000000 0.00000000 0.32719933 a 28 $ NICKEL (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 409347.8689900 0.00021252 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 61355.8392550 0.00164849 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 13964.8581280 0.00858533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3956.8598699 0.03501533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1296.0290474 0.11427673 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 475.2787652 0.28015250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 188.9883878 0.00000000 0.39246284 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 76.9287370 0.00000000 0.30331302 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 19.3318287 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.3876400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.5894343 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 1.0071375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1273257 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0461898 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2329.8384386 -0.00184142 0.00000000 0.00000000 0.00000000 0.00000000 552.6069302 -0.01517369 0.00000000 0.00000000 0.00000000 0.00000000 178.7119358 -0.07300467 0.00000000 0.00000000 0.00000000 0.00000000 67.8417508 0.00000000 -0.23224845 0.00000000 0.00000000 0.00000000 28.0280335 0.00000000 -0.43596047 0.00000000 0.00000000 0.00000000 12.0764692 0.00000000 -0.38213786 0.00000000 0.00000000 0.00000000 5.0694187 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.9911895 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.7300689 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.0883036 0.03152258 0.00000000 0.00000000 13.1440672 0.16855326 0.00000000 0.00000000 4.4158590 0.40930005 0.00000000 0.00000000 1.4769997 0.00000000 0.51501528 0.00000000 0.4372896 0.00000000 0.00000000 0.33962671 a 29 $ COPPER (14s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 441087.2507000 -0.00021814 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 66112.0211870 -0.00169219 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 15047.0114250 -0.00881371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4263.4273084 -0.03595466 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1396.3815797 -0.11742970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 511.9605579 -0.28844267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 203.4542695 0.00000000 -0.42678899 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 82.7923370 0.00000000 -0.33044129 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 20.8542856 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9.0410680 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.7518135 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 1.0434857 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1117229 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0410410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2530.0965671 0.00191379 0.00000000 0.00000000 0.00000000 0.00000000 600.0979295 0.01579767 0.00000000 0.00000000 0.00000000 0.00000000 194.0820448 0.07627126 0.00000000 0.00000000 0.00000000 0.00000000 73.6718214 0.00000000 0.23881452 0.00000000 0.00000000 0.00000000 30.4473697 0.00000000 0.44980016 0.00000000 0.00000000 0.00000000 13.1227149 0.00000000 0.39337682 0.00000000 0.00000000 0.00000000 5.5214840 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.1457922 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.7679749 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 47.3137437 0.03239976 0.00000000 0.00000000 13.1546884 0.16822707 0.00000000 0.00000000 4.3662886 0.38494430 0.00000000 0.00000000 1.4122066 0.00000000 1.00000000 0.00000000 0.3884071 0.00000000 0.00000000 1.00000000 a 30 $ ZINC (13s,9p,5d) -> [8s,5p,3d] $ S-TYPE FUNCTIONS 14 8 0 472745.9416400 -0.00021701 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 70858.0994840 -0.00168338 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 16127.6397330 -0.00876775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4569.7614320 -0.03576876 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1496.9765379 -0.11680699 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 549.2564689 -0.28670653 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 218.5901101 0.00000000 -0.42684317 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 89.0688233 0.00000000 -0.33251990 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 22.4757517 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9.7836991 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.0476098 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 1.1751310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1433674 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0507615 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 2738.9909849 -0.00187091 0.00000000 0.00000000 0.00000000 0.00000000 649.7299520 -0.01546153 0.00000000 0.00000000 0.00000000 0.00000000 210.2912907 -0.07475263 0.00000000 0.00000000 0.00000000 0.00000000 79.9543604 0.00000000 -0.23286955 0.00000000 0.00000000 0.00000000 33.1312904 0.00000000 -0.44019360 0.00000000 0.00000000 0.00000000 14.3263958 0.00000000 -0.38736391 0.00000000 0.00000000 0.00000000 6.0658647 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.3753720 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.8659632 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 3 0 56.0796648 0.02959823 0.00000000 0.00000000 15.7482591 0.15879185 0.00000000 0.00000000 5.3098928 0.37984178 0.00000000 0.00000000 1.7734653 0.00000000 1.00000000 0.00000000 0.5196323 0.00000000 0.00000000 1.00000000 $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $Zn Ga Ge As Se Br Kr ergo-3.8/basis/4-31G0000755000175000017500000002507213427502153010773 00000000000000$ Basis = 4-31G $ Elements supported $ H He Li Be B C N O F Ne P S Cl $ $ REFERENCE $ Elements References $ -------- ---------- $ H, C - F: R. Ditchfield, W.J. Hehre and J.A. Pople, $ J. Chem. Phys. 54, 724 (1971). $ He, Ne: Gaussian 90 $ Li, Be: These are actually 5-21G basis sets. $ Na - Ar: M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, $ J. Am. Chem. Soc. 104, 2797 (1983). $ a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 18.7311370 0.03349460 0.00000000 2.8253944 0.23472690 0.00000000 0.6401217 0.81375730 0.00000000 0.1612778 0.00000000 1.00000000 a 2 $ HELIUM (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 38.4216340 0.02376600 0.00000000 5.7780300 0.15467900 0.00000000 1.2417740 0.46963000 0.00000000 0.2979640 0.00000000 1.00000000 a 3 $ LITHIUM (8s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 8 3 0 275.3944400 0.00612190 0.00000000 0.00000000 41.4351750 0.04511300 0.00000000 0.00000000 9.3669938 0.19269420 0.00000000 0.00000000 2.5377253 0.46854420 0.00000000 0.00000000 0.7466365 0.44060750 0.00000000 0.00000000 0.7345643 0.00000000 -0.25253680 0.00000000 0.0871980 0.00000000 1.09734080 0.00000000 0.0404387 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 0.7345643 0.14359170 0.00000000 0.0871980 0.94780310 0.00000000 0.0404387 0.00000000 1.00000000 A 4 $ BERYLLIUM (8s,3p) -> [3s,2p] $ S-TYPE FUNCTIONS 8 3 0 275.3944400 0.00612180 0.00000000 0.00000000 41.4351750 0.04511300 0.00000000 0.00000000 9.3669938 0.19269420 0.00000000 0.00000000 2.5377253 0.46854420 0.00000000 0.00000000 0.7466365 0.44060750 0.00000000 0.00000000 0.7345643 0.00000000 -0.25253680 0.00000000 0.0871980 0.00000000 1.09734080 0.00000000 0.0404387 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 2 0 0.7345643 0.14359170 0.00000000 0.0871980 0.94780310 0.00000000 0.0404387 0.00000000 1.00000000 A 5 $ BORON (8s,4p) -> [3s,2p] $ S-TYPE FUNCTIONS 8 3 0 330.7528500 0.01799420 0.00000000 0.00000000 49.8438650 0.12469370 0.00000000 0.00000000 11.1170540 0.43433540 0.00000000 0.00000000 2.9227243 0.56097940 0.00000000 0.00000000 5.6812646 0.00000000 -0.13038710 0.00000000 1.4544046 0.00000000 -0.25143440 0.00000000 0.4283786 0.00000000 1.20512920 0.00000000 0.1442192 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 5.6812646 0.06374290 0.00000000 1.4544046 0.27613310 0.00000000 0.4283786 0.77738660 0.00000000 0.1442192 0.00000000 1.00000000 A 6 $ CARBON (8S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 8 3 0 486.9669300 0.01772580 0.00000000 0.00000000 73.3710940 0.12347870 0.00000000 0.00000000 16.4134580 0.43387540 0.00000000 0.00000000 4.3449836 0.56150420 0.00000000 0.00000000 8.6735253 0.00000000 -0.12138370 0.00000000 2.0966193 0.00000000 -0.22733850 0.00000000 0.6046513 0.00000000 1.18517390 0.00000000 0.1835578 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 8.6735253 0.06354540 0.00000000 2.0966193 0.29826780 0.00000000 0.6046513 0.76210320 0.00000000 0.1835578 0.00000000 1.00000000 a 7 $ NITROGEN (8S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 8 3 0 671.2795000 0.01759830 0.00000000 0.00000000 101.2017000 0.12284600 0.00000000 0.00000000 22.6999700 0.43378200 0.00000000 0.00000000 6.0406090 0.56141800 0.00000000 0.00000000 12.3936000 0.00000000 -0.11748900 0.00000000 2.9223830 0.00000000 -0.21399400 0.00000000 0.8325280 0.00000000 1.17450200 0.00000000 0.2259640 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 12.3936000 0.06402000 0.00000000 2.9223830 0.31120300 0.00000000 0.8325280 0.75274800 0.00000000 0.2259640 0.00000000 1.00000000 a 8 $ OXYGEN (8S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 8 3 0 883.2728600 0.01755060 0.00000000 0.00000000 133.1292800 0.12282920 0.00000000 0.00000000 29.9064080 0.43488360 0.00000000 0.00000000 7.9786772 0.56001080 0.00000000 0.00000000 16.1944470 0.00000000 -0.11340100 0.00000000 3.7800860 0.00000000 -0.17728650 0.00000000 1.0709836 0.00000000 1.15040790 0.00000000 0.2838798 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 16.1944470 0.06854530 0.00000000 3.7800860 0.33122540 0.00000000 1.0709836 0.73460790 0.00000000 0.2838798 0.00000000 1.00000000 a 9 $ FLUORINE (8S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 8 3 0 1126.1630000 0.01747580 0.00000000 0.00000000 169.7432000 0.12252300 0.00000000 0.00000000 38.1815100 0.43499900 0.00000000 0.00000000 10.2120400 0.55981200 0.00000000 0.00000000 21.4953700 0.00000000 -0.11105700 0.00000000 4.9897780 0.00000000 -0.16832200 0.00000000 1.4035740 0.00000000 1.14362600 0.00000000 0.3730318 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 21.4953700 0.06988800 0.00000000 4.9897780 0.33938800 0.00000000 1.4035740 0.72795900 0.00000000 0.3730318 0.00000000 1.00000000 a 10 $ NEON (8S,4P) -> [3S,2P] $ S-TYPE FUNCTIONS 8 3 0 1397.9321000 0.01742381 0.00000000 0.00000000 210.7697800 0.12227275 0.00000000 0.00000000 47.4672570 0.43501423 0.00000000 0.00000000 12.7226260 0.55971464 0.00000000 0.00000000 27.2130330 0.00000000 -0.10960944 0.00000000 6.2941344 0.00000000 -0.16412489 0.00000000 1.7600513 0.00000000 1.14015159 0.00000000 0.4618670 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 2 0 27.2130330 0.07044031 0.00000000 6.2941344 0.34399305 0.00000000 1.7600513 0.72451496 0.00000000 0.4618670 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p) -> [4s,3p] $ S-TYPE FUNCTIONS 12 4 0 3018.6718000 0.01852130 0.00000000 0.00000000 0.00000000 455.1271200 0.12990490 0.00000000 0.00000000 0.00000000 102.3147300 0.45510030 0.00000000 0.00000000 0.00000000 27.6178470 0.53313190 0.00000000 0.00000000 0.00000000 114.4294000 0.00000000 -0.02475020 0.00000000 0.00000000 26.5822960 0.00000000 -0.13509240 0.00000000 0.00000000 7.8718889 0.00000000 0.22773610 0.00000000 0.00000000 2.4878573 0.00000000 0.87559310 0.00000000 0.00000000 50.7506190 0.00000000 0.00000000 -0.04511920 0.00000000 1.6728624 0.00000000 0.00000000 -0.85047300 0.00000000 0.6210974 0.00000000 0.00000000 0.15962860 0.00000000 0.1670160 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 114.4294000 0.02741400 0.00000000 0.00000000 26.5822960 0.16907910 0.00000000 0.00000000 7.8718889 0.46910210 0.00000000 0.00000000 2.4878573 0.51815310 0.00000000 0.00000000 50.7506190 0.00000000 0.00377910 0.00000000 1.6728624 0.00000000 -0.04634380 0.00000000 0.6210974 0.00000000 0.10339440 0.00000000 0.1670160 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,8p) -> [4s,3p] $ S-TYPE FUNCTIONS 12 4 0 3442.1244000 0.01849210 0.00000000 0.00000000 0.00000000 518.9131000 0.12982200 0.00000000 0.00000000 0.00000000 116.6909000 0.45504180 0.00000000 0.00000000 0.00000000 31.5716470 0.53300840 0.00000000 0.00000000 0.00000000 127.4405800 0.00000000 -0.02726460 0.00000000 0.00000000 29.7476670 0.00000000 -0.14248340 0.00000000 0.00000000 8.8346642 0.00000000 0.25970430 0.00000000 0.00000000 2.8173898 0.00000000 0.85254730 0.00000000 0.00000000 3.7291854 0.00000000 0.00000000 -0.27753150 0.00000000 1.4067702 0.00000000 0.00000000 -0.45764350 0.00000000 0.5481100 0.00000000 0.00000000 1.43168430 0.00000000 0.1703809 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 127.4405800 0.02915200 0.00000000 0.00000000 29.7476670 0.17795970 0.00000000 0.00000000 8.8346642 0.48362370 0.00000000 0.00000000 2.8173898 0.49425530 0.00000000 0.00000000 3.7291854 0.00000000 -0.03375090 0.00000000 1.4067702 0.00000000 0.14571100 0.00000000 0.5481100 0.00000000 0.89828870 0.00000000 0.1703809 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,8p) -> [4s,3p] $ S-TYPE FUNCTIONS 12 4 0 3910.3026000 0.01837940 0.00000000 0.00000000 0.00000000 589.5518000 0.12914010 0.00000000 0.00000000 0.00000000 132.5939200 0.45404480 0.00000000 0.00000000 0.00000000 35.9035420 0.53443940 0.00000000 0.00000000 0.00000000 147.7653500 0.00000000 -0.02674330 0.00000000 0.00000000 34.5060750 0.00000000 -0.14469110 0.00000000 0.00000000 10.2864710 0.00000000 0.25170350 0.00000000 0.00000000 3.3111473 0.00000000 0.85982030 0.00000000 0.00000000 4.2802849 0.00000000 0.00000000 -0.27039630 0.00000000 1.6410166 0.00000000 0.00000000 -0.34162970 0.00000000 0.6144785 0.00000000 0.00000000 1.35002450 0.00000000 0.1956594 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 147.7653500 0.02886450 0.00000000 0.00000000 34.5060750 0.17796470 0.00000000 0.00000000 10.2864710 0.48699980 0.00000000 0.00000000 3.3111473 0.48901840 0.00000000 0.00000000 4.2802849 0.00000000 -0.03670280 0.00000000 1.6410166 0.00000000 0.19184920 0.00000000 0.6144785 0.00000000 0.86433760 0.00000000 0.1956594 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/Huz-II0000755000175000017500000002225613427502153011346 00000000000000$Basis = Huz-II $Elements supported $H C N O F P S $ $ REFERENCE $ a 1 $ HYDROGEN (5s,1p) -> [3s,1p] $ S-TYPE FUNCTIONS 5 3 0 33.64440000 0.00612000 0.00000000 0.00000000 5.05796000 0.04575000 0.00000000 0.00000000 1.14680000 0.20572000 0.00000000 0.00000000 0.32114400 0.00000000 1.00000000 0.00000000 0.10130900 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.65000000 1.0 a 6 $ CARBON (9s,5p,1d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 9 5 0 4240.30980000 0.001215223 0.00000000 0.00000000 0.00000000 0.00000000 637.77827000 0.009273159 0.00000000 0.00000000 0.00000000 0.00000000 146.74534000 0.045279235 0.00000000 0.00000000 0.00000000 0.00000000 42.53142800 0.154923340 0.00000000 0.00000000 0.00000000 0.00000000 14.18480400 0.358083490 0.00000000 0.00000000 0.00000000 0.00000000 5.17569430 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 2.00725310 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.49677422 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15348718 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 18.09914400 0.014760512 0.00000000 0.00000000 0.00000000 3.97691450 0.091649350 0.00000000 0.00000000 0.00000000 1.14507680 0.000000000 1.00000000 0.00000000 0.00000000 0.36188831 0.000000000 0.00000000 1.00000000 0.00000000 0.11460548 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 7 $ NITROGEN (9s,5p,1d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 9 5 0 6024.27360000 0.001160378 0.00000000 0.00000000 0.00000000 0.00000000 906.59577000 0.008850070 0.00000000 0.00000000 0.00000000 0.00000000 208.44780000 0.043504152 0.00000000 0.00000000 0.00000000 0.00000000 60.10368300 0.151543740 0.00000000 0.00000000 0.00000000 0.00000000 19.97334800 0.354870680 0.00000000 0.00000000 0.00000000 0.00000000 7.33419850 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 2.89381940 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.70806350 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21581223 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 26.36260900 0.014901061 0.00000000 0.00000000 0.00000000 5.87773430 0.093338245 0.00000000 0.00000000 0.00000000 1.71678920 0.000000000 1.00000000 0.00000000 0.00000000 0.54594357 0.000000000 0.00000000 1.00000000 0.00000000 0.16994634 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 8 $ OXYGEN (9s,5p,1d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 9 5 0 8046.15900000 0.001134604 0.00000000 0.00000000 0.00000000 0.00000000 1211.98490000 0.008636543 0.00000000 0.00000000 0.00000000 0.00000000 279.52491000 0.042297866 0.00000000 0.00000000 0.00000000 0.00000000 80.93299600 0.147603110 0.00000000 0.00000000 0.00000000 0.00000000 26.93427000 0.351476390 0.00000000 0.00000000 0.00000000 0.00000000 9.83933200 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 3.83403740 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.95681143 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.28899604 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 34.90661400 0.015617689 0.00000000 0.00000000 0.00000000 7.84656390 0.098281028 0.00000000 0.00000000 0.00000000 2.30498550 0.000000000 1.00000000 0.00000000 0.00000000 0.72205670 0.000000000 0.00000000 1.00000000 0.00000000 0.21525878 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.00000000 a 9 $ FLUORINE (9s,5p,1d) -> [5s,4p,1d] $ S-TYPE FUNCTIONS 9 5 0 10255.86300000 0.001129262 0.00000000 0.00000000 0.00000000 0.00000000 1545.55750000 0.008586802 0.00000000 0.00000000 0.00000000 0.00000000 357.06977000 0.041957136 0.00000000 0.00000000 0.00000000 0.00000000 103.63143000 0.146491370 0.00000000 0.00000000 0.00000000 0.00000000 34.50261600 0.351911320 0.00000000 0.00000000 0.00000000 0.00000000 12.54609500 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 4.83183280 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 1.23312350 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.36996157 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 4 0 44.60800700 0.016248533 0.00000000 0.00000000 0.00000000 10.09667300 0.102196150 0.00000000 0.00000000 0.00000000 2.98488130 0.000000000 1.00000000 0.00000000 0.00000000 0.93222839 0.000000000 0.00000000 1.00000000 0.00000000 0.27221117 0.000000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.00000000 1.000000000 a 15 $ PHOSPHORUS (11s,7p,2d) -> [7s,6p,2d] $ S-TYPE FUNCTIONS 11 7 0 35713.98400000 0.001015913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5396.62770000 0.007689604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1249.70930000 0.037859089 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 359.93426000 0.136973500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.17126000 0.339271260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.98355800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.62667400 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.42009030 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.07387300 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.42642466 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15187254 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 6 0 212.86586000 0.012776106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.60019500 0.087688413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.51553800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47557110 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.04415270 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52179721 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15064449 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.40000000 1.00000000 0.0000000 0.35000000 0.00000000 1.0000000 a 16 $ SULFUR (11s,7p,2d) -> [7s,6p,2d] $ S-TYPE FUNCTIONS 11 7 0 35713.98400000 0.001015913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5396.62770000 0.007689604 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1249.70930000 0.037859089 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 359.93426000 0.136973500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.17126000 0.339271260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.98355800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.62667400 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.42009030 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.07387300 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.42642466 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15187254 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 6 0 212.86586000 0.012776106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.60019500 0.087688413 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.51553800 0.000000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.47557110 0.000000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.04415270 0.000000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52179721 0.000000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.15064449 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.60000000 1.00000000 0.00000000 0.40000000 0.00000000 1.00000000 ergo-3.8/basis/cc-pwCV5Z0000644000175000017500000023267513427502153011767 00000000000000$Basis = cc-pwCV5Z $ $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar $Elements References $-------- ---------- $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ Polarization and/or diffuse functions $Elements References $-------- ---------- $B - Ne: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Al - Ar: $ ************************************************************************ a 1 $ HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ S-TYPE FUNCTIONS 8 5 0 402.0000000 0.00027900 0.00000000 0.00000000 0.00000000 0.00000000 60.2400000 0.00216500 0.00000000 0.00000000 0.00000000 0.00000000 13.7300000 0.01120100 0.00000000 0.00000000 0.00000000 0.00000000 3.9050000 0.04487800 0.00000000 0.00000000 0.00000000 0.00000000 1.2830000 0.14229900 1.00000000 0.00000000 0.00000000 0.00000000 0.4655000 0.33097900 0.00000000 1.00000000 0.00000000 0.00000000 0.1811000 0.43626900 0.00000000 0.00000000 1.00000000 0.00000000 0.0727900 0.17644000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 4.5160000 1.00000000 0.00000000 0.00000000 0.00000000 1.7120000 0.00000000 1.00000000 0.00000000 0.00000000 0.6490000 0.00000000 0.00000000 1.00000000 0.00000000 0.2460000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.9500000 1.00000000 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0.00000000 1.00000000 0.00000000 0.4630000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 7.6660000 1.00000000 0.00000000 0.00000000 2.6470000 0.00000000 1.00000000 0.00000000 0.9140000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 5.4110000 1.00000000 0.00000000 1.7070000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 3.4300000 1.00000000 a 5 $ BORON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ BORON Tight (4s,4p,3d,2f,1g) $ S-TYPE FUNCTIONS 18 10 0 68260.00000 0.00002400 -0.00000500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10230.00000 0.00018500 -0.00003700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2328.00000000 0.00097000 -0.00019600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 660.40000000 0.00405600 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 216.20000000 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0.00000000 0.67800000 0.00000000 1.00000000 0.00000000 7.31100000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.25900000 1.00000000 a 7 $ NITROGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NITROGEN Tight (4s,4p,3d,2f,1g) $ S-TYPE FUNCTIONS 18 10 0 129200.00000 0.00002500 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19350.00000 0.00019700 -0.00004300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4404.00000000 0.00103200 -0.00022700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1248.00000000 0.00432500 -0.00095800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 408.00000000 0.01538000 -0.00341600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 148.20000000 0.04686700 -0.01066700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.70700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.01600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 29.80600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 80.64300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 2.94200000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.20400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.49300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.48600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 30.75200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 2.51100000 1.00000000 0.00000000 0.00000000 0.94200000 0.00000000 1.00000000 0.00000000 10.83500000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 1.76800000 1.00000000 a 8 $ OXYGEN (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ OXYGEN Tight (4s,4p,3d,2f,1g) $ S-TYPE FUNCTIONS 18 10 0 164200.00000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24590.00000 0.00020500 -0.00004600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5592.00000000 0.00107600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1582.00000000 0.00452200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 516.10000000 0.01610800 -0.00368800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 187.20000000 0.04908500 -0.01151400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 73.93000000 0.12485700 -0.03043500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.22000000 0.25168600 -0.06814700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.81000000 0.36242000 -0.12036800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.25600000 0.27905100 -0.14826000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.77600000 0.06355200 0.00990500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.13800000 0.00106300 0.38428600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.46000000 0.00114400 0.53680500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18290000 -0.00004000 0.20268700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.94100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.35500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.00800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 37.24500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 99.02600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 4.01600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.55400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.60100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 12.65300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 38.73700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 3.35000000 1.00000000 0.00000000 0.00000000 1.18900000 0.00000000 1.00000000 0.00000000 14.88600000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 2.31900000 1.00000000 a 9 $ FLUORINE (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ FLUORINE Tight (4s,4p,3d,2f,1g) $ S-TYPE FUNCTIONS 18 10 0 211400.00000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31660.00000 0.00020100 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7202.00000000 0.00105600 -0.00024400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2040.00000000 0.00443200 -0.00103100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 666.40000000 0.01576600 -0.00368300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 242.00000000 0.04811200 -0.01151300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 95.53000000 0.12323200 -0.03066300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.23000000 0.25151900 -0.06957200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.72000000 0.36452500 -0.12399200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.00500000 0.27976600 -0.15021400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.53800000 0.06354500 0.01646000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.45800000 0.00111100 0.39255000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58870000 0.00125800 0.53216400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.23240000 -0.00003500 0.19652400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.24900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 35.03300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 75.53100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 162.84500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 241.90000000 0.00100200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57.17000000 0.00805400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.13000000 0.03804800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.62400000 0.12377900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.62200000 0.26606000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.05700000 0.37179600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41760000 0.33289000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.15740000 0.12849100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.54700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 35.38000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 86.05100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 209.29300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 7.76000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.03200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.18500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.46300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 18.33300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 47.63400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 123.77100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 5.39800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.07800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.80000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 16.64600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 49.41300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 4.33800000 1.00000000 0.00000000 0.00000000 1.51300000 0.00000000 1.00000000 0.00000000 19.60900000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 2.99500000 1.00000000 a 10 $ NEON (14s,8p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ NEON Tight (4s,4p,3d,2f,1g) $ S-TYPE FUNCTIONS 18 10 0 262700.00000 0.00002600 -0.00000600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39350.00000 0.00020000 -0.00004700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8955.00000000 0.00105000 -0.00024700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2538.00000000 0.00440000 -0.00103800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 829.90000000 0.01564900 -0.00371100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 301.50000000 0.04775800 -0.01159300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.00000000 0.12294300 -0.03108600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50.00000000 0.25248300 -0.07097200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.98000000 0.36631400 -0.12726600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.89100000 0.27961700 -0.15123100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.32700000 0.06165100 0.02466600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.80400000 0.00093400 0.39961200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72880000 0.00136700 0.52661600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28670000 -0.00003800 0.19085400 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.85600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 42.54100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 91.13900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 195.25600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 299.10000000 0.00103800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70.73000000 0.00837500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.48000000 0.03969300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.24600000 0.12805600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.26900000 0.27032500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.31500000 0.37096300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.51580000 0.32849900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19180000 0.12758800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.09300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 43.46900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 104.43800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 250.91900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 9.83700000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.84400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.50200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.58700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 23.11500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 58.98300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 150.50800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 7.09000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.73800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.05700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 21.46000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 62.36800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 5.46000000 1.00000000 0.00000000 0.00000000 1.88000000 0.00000000 1.00000000 0.00000000 24.97300000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 3.77600000 1.00000000 a 13 $ ALUMINUM (20s,12p,4d,3f,2g,1h) -> [11s,10p,4d,3f,2g,1h] $ ALUMINUM Tight (4d,3f,2g,1h) $ S-TYPE FUNCTIONS 20 11 0 3269000.0000 0.00000214 -0.00000056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 489400.00000 0.00001663 -0.00000432 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111400.00000 0.00008752 -0.00002274 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31560.00000 0.00036899 -0.00009601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10320.00000 0.00133903 -0.00034838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3731.00000000 0.00435636 -0.00113836 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1456.00000000 0.01289550 -0.00338744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 604.10000000 0.03482010 -0.00931505 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 263.50000000 0.08435300 -0.02330230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.80000000 0.17590700 -0.05234860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.32000000 0.29209100 -0.09994990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.19000000 0.32822000 -0.15056000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.26000000 0.18692700 -0.11912100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.05200000 0.03104300 0.10809100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.98100000 -0.00050892 0.41112900 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.47600000 0.00148836 0.45721400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.73340000 -0.00027824 0.17593800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.24470000 0.00011875 0.00770610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10880000 -0.00006615 -0.00166168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04672000 0.00001760 0.00044535 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 10 0 1461.00000000 0.00020861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 346.20000000 0.00181005 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 112.20000000 0.00973433 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 42.51000000 0.03782660 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.72000000 0.11089800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.85200000 0.23429500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.57100000 0.34524500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.63700000 0.33143000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.73820000 0.14706400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.25770000 0.01214110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09773000 -0.00087164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03690000 0.00043796 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 1.31700000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.52600000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.58900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 5.43600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 11.41500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 23.97300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 0.13000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.51300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.50200000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.97400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 10.51300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.25200000 1.00000000 0.00000000 0.00000000 0.00000000 0.54300000 0.00000000 1.00000000 0.00000000 0.00000000 1.74600000 0.00000000 0.00000000 1.00000000 0.00000000 9.00600000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.44600000 1.00000000 0.00000000 1.83000000 0.00000000 1.00000000 a 14 $ SILICON (20s,12p,4d,3f,2g,1h) -> [11s,10p,4d,3f,2g,1h] $ SILICON Tight (4d,3f,2g,1h) $ S-TYPE FUNCTIONS 20 11 0 3948000.0000 0.00000204 -0.00000054 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 591100.00000 0.00001584 -0.00000422 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 134500.00000 0.00008336 -0.00002218 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38120.00000 0.00035136 -0.00009360 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12460.00000 0.00127660 -0.00034012 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4504.00000000 0.00415191 -0.00111061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1758.00000000 0.01230300 -0.00330878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 729.10000000 0.03331020 -0.00911602 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 318.00000000 0.08098450 -0.02287900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.60000000 0.17029000 -0.05171190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.97000000 0.28687900 -0.09990910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.82000000 0.33034000 -0.15274700 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.03000000 0.19660200 -0.12750800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.39600000 0.03545350 0.09469630 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.66100000 -0.00053520 0.41403600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.82300000 0.00161465 0.46793400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.91470000 -0.00037274 0.17392700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.33930000 0.00014623 0.00843895 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15000000 -0.00007894 -0.00099807 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06438000 0.00001928 0.00036210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 10 0 1780.00000000 0.00020121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 421.80000000 0.00174937 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 136.70000000 0.00948141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.81000000 0.03723130 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.60000000 0.11076300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.56300000 0.23793300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.35000000 0.35369100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00600000 0.32883900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92050000 0.13237300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.35000000 0.01033000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13810000 -0.00015030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05338000 0.00026581 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 0.12600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32100000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.81700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.08200000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.73400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 6.05700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 13.42000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 29.73200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 0.16900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.34100000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.68800000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.94500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.10100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 13.38100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.32000000 1.00000000 0.00000000 0.00000000 0.00000000 0.70500000 0.00000000 1.00000000 0.00000000 0.00000000 2.16100000 0.00000000 0.00000000 1.00000000 0.00000000 11.43500000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.58300000 1.00000000 0.00000000 2.22500000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (20s,12p,4d,3f,2g,1h) -> [11s,10p,4d,3f,2g,1h] $ PHOSPHORUS Tight (4d,3f,2g,1h) $ S-TYPE FUNCTIONS 20 11 0 4666000.0000 0.00000197 -0.00000053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 698600.00000 0.00001530 -0.00000415 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 159000.00000 0.00008048 -0.00002185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45040.00000 0.00033974 -0.00009233 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14720.00000 0.00123291 -0.00033511 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5323.00000000 0.00401345 -0.00109508 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2076.00000000 0.01191240 -0.00326798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 861.10000000 0.03225110 -0.00899951 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 375.70000000 0.07866430 -0.02265280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 170.80000000 0.16645800 -0.05146500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 80.29000000 0.28303900 -0.10018600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.77000000 0.33194200 -0.15507500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.93000000 0.20335200 -0.13381800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.79600000 0.03831830 0.08783610 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.35800000 -0.00038472 0.42258100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.17400000 0.00158744 0.47489900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.09500000 -0.00041338 0.16500200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.44000000 0.00015284 0.00846862 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.19450000 -0.00008270 -0.00029176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08376000 0.00001841 0.00028534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 10 0 2010.00000000 0.00021592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 476.30000000 0.00187536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.40000000 0.01017420 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 58.51000000 0.03998560 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.40000000 0.11856300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.80000000 0.25181600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.91300000 0.36656500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.26900000 0.31617700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.04300000 0.10470000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43130000 0.00609862 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.17670000 0.00050208 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07009000 -0.00002956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 0.16600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.05400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.65600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.53500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.75900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 17.03100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 37.38600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 0.21900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.45000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.92300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.50400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.52700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 17.01000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.41200000 1.00000000 0.00000000 0.00000000 0.00000000 0.90300000 0.00000000 1.00000000 0.00000000 0.00000000 2.65400000 0.00000000 0.00000000 1.00000000 0.00000000 14.13400000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.74500000 1.00000000 0.00000000 2.70400000 0.00000000 1.00000000 a 16 $ SULFUR (20s,12p,4d,3f,2g,1h) -> [11s,10p,4d,3f,2g,1h] $ SULFUR Tight (4d,3f,2g,1h) $ S-TYPE FUNCTIONS 20 11 0 5481000.0000 0.00000189 -0.00000052 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 820600.00000 0.00001472 -0.00000407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 186700.00000 0.00007751 -0.00002141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52880.00000 0.00032722 -0.00009045 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17250.00000 0.00119365 -0.00033008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6226.00000000 0.00388393 -0.00107782 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2429.00000000 0.01153360 -0.00321874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1007.00000000 0.03127480 -0.00887217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 439.50000000 0.07643870 -0.02237710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 199.80000000 0.16270000 -0.05105770 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 93.92000000 0.27932800 -0.10022500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45.34000000 0.33314500 -0.15679500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.15000000 0.20983600 -0.13974800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.34000000 0.04159740 0.08100590 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.11900000 -0.00045055 0.43088300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.55300000 0.00168855 0.48168800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28200000 -0.00051724 0.15686200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.54500000 0.00018877 0.00788814 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.24110000 -0.00009977 0.00039353 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10350000 0.00002090 0.00022376 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 10 0 2200.00000000 0.00023905 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 521.40000000 0.00207686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 169.00000000 0.01123630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.05000000 0.04406900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.72000000 0.12916800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.83000000 0.26908300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.37800000 0.37861100 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.48200000 0.29677900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.11600000 0.07796760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.48480000 0.00205193 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.20060000 0.00143602 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07951000 -0.00005960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 0.20500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.51200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.20300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.49000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.71300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 21.01300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 45.45800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 0.25500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.52900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.09600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.99800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.83700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 20.48500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.46300000 1.00000000 0.00000000 0.00000000 0.00000000 1.07100000 0.00000000 1.00000000 0.00000000 0.00000000 3.15400000 0.00000000 0.00000000 1.00000000 0.00000000 17.10100000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 0.87200000 1.00000000 0.00000000 3.23100000 0.00000000 1.00000000 a 17 $ CHLORINE (20s,12p,4d,3f,2g,1h) -> [11s,10p,4d,3f,2g,1h] $ CHLORINE Tight (4d,3f,2g,1h) $ S-TYPE FUNCTIONS 20 11 0 6410000.0000 0.00000181 -0.00000051 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 959600.00000 0.00001411 -0.00000396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 218300.00000 0.00007424 -0.00002081 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61810.00000 0.00031413 -0.00008812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20140.00000 0.00114642 -0.00032174 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7264.00000000 0.00373888 -0.00105277 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2832.00000000 0.01109460 -0.00314183 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1175.00000000 0.03011520 -0.00866363 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 512.60000000 0.07391450 -0.02193530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.00000000 0.15825800 -0.05025840 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109.50000000 0.27475300 -0.09954140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.86000000 0.33406600 -0.15764700 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.84000000 0.21758900 -0.14602400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.17000000 0.04572780 0.06922300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.03000000 -0.00013474 0.43041200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.01200000 0.00163933 0.49080200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.51100000 -0.00052221 0.15839000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.66040000 0.00018065 0.00839885 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.29260000 -0.00009993 0.00076848 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.12540000 0.00001922 0.00022715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 10 0 2548.00000000 0.00023570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 603.70000000 0.00205158 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 195.60000000 0.01115430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74.15000000 0.04398160 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30.94000000 0.12999400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.69000000 0.27295900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.22900000 0.38369000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.87800000 0.29187000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.28200000 0.07044640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.56410000 0.00128761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.23480000 0.00182623 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09312000 0.00001990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 0.25000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.61800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.52900000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.78100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.73100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.15200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 25.77000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 54.64900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 0.32000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65600000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.34500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.63900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 9.49500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 24.77400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.55600000 1.00000000 0.00000000 0.00000000 0.00000000 1.30200000 0.00000000 1.00000000 0.00000000 0.00000000 3.75600000 0.00000000 0.00000000 1.00000000 0.00000000 20.36800000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.05300000 1.00000000 0.00000000 3.83600000 0.00000000 1.00000000 a 18 $ ARGON (20s,12p,4d,3f,2g,1h) -> [11s,10p,4d,3f,2g,1h] $ ARGON Tight (4d,3f,2g,1h) $ S-TYPE FUNCTIONS 20 11 0 7401000.0000 0.00000175 -0.00000050 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1108000.0000 0.00001361 -0.00000387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 252100.00000 0.00007163 -0.00002034 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71380.00000 0.00030303 -0.00008609 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23260.00000 0.00110608 -0.00031444 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8390.00000000 0.00360671 -0.00102841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3271.00000000 0.01071321 -0.00307267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1357.00000000 0.02910677 -0.00847532 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 592.00000000 0.07166011 -0.02152008 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 269.10000000 0.15414053 -0.04944932 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 126.50000000 0.27041707 -0.09877592 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.03000000 0.33485470 -0.15830822 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.86000000 0.22434631 -0.15140298 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.17000000 0.05000284 0.05824264 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.02200000 0.00006459 0.42938305 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.51100000 0.00168641 0.49908884 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.75800000 -0.00058096 0.16027837 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.78410000 0.00019670 0.00883960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.34800000 -0.00011125 0.00113130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14910000 0.00002061 0.00022377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 10 0 2927.00000000 0.00023199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 693.50000000 0.00202329 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 224.70000000 0.01103401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85.17000000 0.04383970 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35.53000000 0.13035904 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.73000000 0.27574991 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.16500000 0.38764330 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.32200000 0.28740741 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.47800000 0.06575812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.65520000 0.00014739 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.27510000 0.00113879 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10970000 -0.00025253 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 8 8 0 0.30900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.91700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.77600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.25100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 13.57500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 29.48200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 64.02900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 6 6 0 0.40800000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.82500000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.66800000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.41700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 11.46000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 29.73600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 4 4 0 0.66500000 1.00000000 0.00000000 0.00000000 0.00000000 1.56200000 0.00000000 1.00000000 0.00000000 0.00000000 4.42700000 0.00000000 0.00000000 1.00000000 0.00000000 23.90300000 0.00000000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.26400000 1.00000000 0.00000000 4.51800000 0.00000000 1.00000000 ergo-3.8/basis/McLean-Chandler-VTZ0000755000175000017500000003731413427502153013640 00000000000000$Basis = McLean/Chandler VTZ $Elements supported $Na Mg Al Si P S Cl Ar $ $ REFERENCE $ A.D. MCLEAN AND G.S. CHANDLER, CHEM. PHYS. 72, 5639, (1980) $ a 11 $ SODIUM (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 36166.4000000 0.00103200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5372.5800000 0.00807100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1213.2100000 0.04212900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.6230000 0.16978900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109.5530000 0.51462100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.7773000 0.37981700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.7773000 0.00000000 0.37476200 0.00000000 0.00000000 0.00000000 0.00000000 14.5759000 0.00000000 0.57576900 0.00000000 0.00000000 0.00000000 0.00000000 5.2699300 0.00000000 0.11293300 0.00000000 0.00000000 0.00000000 0.00000000 1.8277700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6199480 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0572400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0240480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 144.6450000 0.01148500 0.00000000 0.00000000 0.00000000 0.00000000 33.9074000 0.08238300 0.00000000 0.00000000 0.00000000 0.00000000 10.6285000 0.31965800 0.00000000 0.00000000 0.00000000 0.00000000 3.8238900 0.70129500 0.00000000 0.00000000 0.00000000 0.00000000 1.4442900 0.00000000 0.63850600 0.00000000 0.00000000 0.00000000 0.5526210 0.00000000 0.42536500 0.00000000 0.00000000 0.00000000 0.1887200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0465010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0162850 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 12 $ MAGNESIUM (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 43866.5000000 0.00091800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6605.3700000 0.00704700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1513.2600000 0.03594100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 432.3170000 0.14146100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.1490000 0.42676400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.3983000 0.49797500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.3983000 0.00000000 0.25135500 0.00000000 0.00000000 0.00000000 0.00000000 19.9196000 0.00000000 0.61867100 0.00000000 0.00000000 0.00000000 0.00000000 8.0247400 0.00000000 0.18841700 0.00000000 0.00000000 0.00000000 0.00000000 2.5081700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8715310 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1081880 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0401300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 193.8540000 0.01018800 0.00000000 0.00000000 0.00000000 0.00000000 45.4420000 0.07536000 0.00000000 0.00000000 0.00000000 0.00000000 14.1864000 0.30741900 0.00000000 0.00000000 0.00000000 0.00000000 5.0575100 0.71757500 0.00000000 0.00000000 0.00000000 0.00000000 1.8886100 0.00000000 0.66733900 0.00000000 0.00000000 0.00000000 0.7226520 0.00000000 0.39464900 0.00000000 0.00000000 0.00000000 0.2364170 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0933580 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348090 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 13 $ ALUMINUM (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 54866.4890000 0.00083900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8211.7665000 0.00652700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1866.1761000 0.03366600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 531.1293400 0.13290200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 175.1179700 0.40126600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.0055000 0.53133800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.0055000 0.00000000 0.20230500 0.00000000 0.00000000 0.00000000 0.00000000 25.2925070 0.00000000 0.62479000 0.00000000 0.00000000 0.00000000 0.00000000 10.5349100 0.00000000 0.22743900 0.00000000 0.00000000 0.00000000 0.00000000 3.2067110 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.1525550 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1766780 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6523700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 259.2836200 0.00944800 0.00000000 0.00000000 0.00000000 0.00000000 61.0768700 0.07097400 0.00000000 0.00000000 0.00000000 0.00000000 19.3032370 0.29563600 0.00000000 0.00000000 0.00000000 0.00000000 7.0108820 0.72821900 0.00000000 0.00000000 0.00000000 0.00000000 2.6738650 0.00000000 0.64446700 0.00000000 0.00000000 0.00000000 1.0365960 0.00000000 0.41741300 0.00000000 0.00000000 0.00000000 0.3168190 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1142570 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0413970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 69379.2300000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10354.9400000 0.00593200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2333.8796000 0.03108800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 657.1429500 0.12496700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 214.3011300 0.38689700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.6291680 0.55488800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.6291680 0.00000000 0.17788100 0.00000000 0.00000000 0.00000000 0.00000000 30.6308070 0.00000000 0.62776500 0.00000000 0.00000000 0.00000000 0.00000000 12.8012950 0.00000000 0.24762300 0.00000000 0.00000000 0.00000000 0.00000000 3.9268660 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4523430 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2562340 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0942790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 335.4831900 0.00886600 0.00000000 0.00000000 0.00000000 0.00000000 78.9003660 0.06829900 0.00000000 0.00000000 0.00000000 0.00000000 24.9881500 0.29095800 0.00000000 0.00000000 0.00000000 0.00000000 9.2197110 0.73211700 0.00000000 0.00000000 0.00000000 0.00000000 3.6211400 0.00000000 0.61987900 0.00000000 0.00000000 0.00000000 1.4513100 0.00000000 0.43914800 0.00000000 0.00000000 0.00000000 0.5049770 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1863170 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0654320 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 77492.4000000 0.00078100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11605.8000000 0.00606800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2645.9600000 0.03116000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 754.9800000 0.12343100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.7550000 0.37820900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.1565000 0.56326200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.1565000 0.00000000 0.16025500 0.00000000 0.00000000 0.00000000 0.00000000 36.2257000 0.00000000 0.62764700 0.00000000 0.00000000 0.00000000 0.00000000 15.2113000 0.00000000 0.26384900 0.00000000 0.00000000 0.00000000 0.00000000 4.7941700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.8079300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3568160 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1147830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 384.8430000 0.00920600 0.00000000 0.00000000 0.00000000 0.00000000 90.5521000 0.06987400 0.00000000 0.00000000 0.00000000 0.00000000 29.1339000 0.29247000 0.00000000 0.00000000 0.00000000 0.00000000 10.8862000 0.72810300 0.00000000 0.00000000 0.00000000 0.00000000 4.3525900 0.00000000 0.62834900 0.00000000 0.00000000 0.00000000 1.7770600 0.00000000 0.42804400 0.00000000 0.00000000 0.00000000 0.6970050 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2535320 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0684930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 93413.4000000 0.00074300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13961.7000000 0.00579300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3169.9100000 0.02995400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 902.4560000 0.11902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 297.1580000 0.36843200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.7020000 0.57729900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.7020000 0.00000000 0.14318600 0.00000000 0.00000000 0.00000000 0.00000000 43.1553000 0.00000000 0.62446500 0.00000000 0.00000000 0.00000000 0.00000000 18.1079000 0.00000000 0.28336600 0.00000000 0.00000000 0.00000000 0.00000000 5.5600900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.1318300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4204030 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1360450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 495.0400000 0.00830900 0.00000000 0.00000000 0.00000000 0.00000000 117.2210000 0.06402400 0.00000000 0.00000000 0.00000000 0.00000000 37.7749000 0.27761400 0.00000000 0.00000000 0.00000000 0.00000000 14.0584000 0.74507600 0.00000000 0.00000000 0.00000000 0.00000000 5.5657400 0.00000000 0.61371200 0.00000000 0.00000000 0.00000000 2.2629700 0.00000000 0.44381800 0.00000000 0.00000000 0.00000000 0.8079940 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2774600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0771410 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 105819.0000000 0.00073800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15872.0000000 0.00571800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3619.6500000 0.02949500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1030.8000000 0.11728600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.9080000 0.36294900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.5380000 0.58414900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.5380000 0.00000000 0.13417700 0.00000000 0.00000000 0.00000000 0.00000000 49.5135000 0.00000000 0.62425000 0.00000000 0.00000000 0.00000000 0.00000000 20.8056000 0.00000000 0.29175600 0.00000000 0.00000000 0.00000000 0.00000000 6.5834600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.5646800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5597630 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1832730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 589.7760000 0.00239100 0.00000000 0.00000000 0.00000000 0.00000000 139.8490000 0.01850400 0.00000000 0.00000000 0.00000000 0.00000000 45.1413000 0.08137700 0.00000000 0.00000000 0.00000000 0.00000000 16.8733000 0.22155200 0.00000000 0.00000000 0.00000000 0.00000000 6.7411000 0.77256900 0.00000000 0.00000000 0.00000000 0.00000000 6.7411000 0.00000000 -1.57224400 0.00000000 0.00000000 0.00000000 2.7715200 0.00000000 0.99238900 0.00000000 0.00000000 0.00000000 1.0238700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3813680 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1094370 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,9p) -> [6s,5p] $ S-TYPE FUNCTIONS 13 6 0 118022.3800000 0.00074700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17683.5410000 0.00579000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4027.7657000 0.02991900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1145.3977000 0.11920600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 377.1637500 0.36902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.1596900 0.57645900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.1596900 0.00000000 0.14392700 0.00000000 0.00000000 0.00000000 0.00000000 54.9891170 0.00000000 0.62293800 0.00000000 0.00000000 0.00000000 0.00000000 23.1706670 0.00000000 0.28396400 0.00000000 0.00000000 0.00000000 0.00000000 7.3778600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.9236880 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6504050 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2328250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 663.0620100 0.00308200 0.00000000 0.00000000 0.00000000 0.00000000 157.0928100 0.02416500 0.00000000 0.00000000 0.00000000 0.00000000 50.2311000 0.10822300 0.00000000 0.00000000 0.00000000 0.00000000 18.6353450 0.29419200 0.00000000 0.00000000 0.00000000 0.00000000 7.4465370 0.68786200 0.00000000 0.00000000 0.00000000 0.00000000 7.4465370 0.00000000 -0.12144820 0.00000000 0.00000000 0.00000000 3.0956980 0.00000000 0.16323700 0.00000000 0.00000000 0.00000000 1.1064630 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4156010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1454490 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/ecp-sdd-pseudo0000644000175000017500000017714213427502153013117 00000000000000********************************************************************** * * * Effective Core Potentials * * Pseudo basis set for core electrons * * * ********************************************************************** ********************************************************************** * Hydrogen atom * ********************************************************************** X 1 * ********************************************************************** * Helium atom * ********************************************************************** X 2 * ********************************************************************** * Lithium atom * * LI, Q=1., SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 * * ECP-SDF-1VE LITHIUM * ********************************************************************** A 3 * 2 2 1 2 1.000000000000 0.000000000000 1 2 1.276000000000 5.786000000000 1 2 1.607000000000 -1.065000000000 * ********************************************************************** * Berylium atom * * BE, Q=2., SEFIT,DF, G.IGEL-MANN, MOL.PHYS. 65, 1321 (1988) * * ECP-SDF-2VE BERYLLIUM * ********************************************************************** A 4 * 2 2 1 2 1.000000000000 0.000000000000 1 2 2.653000000000 13.325000000000 1 2 3.120000000000 -1.574000000000 * ********************************************************************** * Boron atom * * B ECP ECP2MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-3VE BORON * ********************************************************************** A 5 * 3 2 1 2 1.000000000000 0.000000000000 1 2 4.506100000000 23.992960000000 1 2 5.229500000000 -1.766724000000 1 2 0.010800000000 -0.001754000000 * ********************************************************************** * Carbon atom * * C ECP ECP2MWB Q=4., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE CARBON * ********************************************************************** A 6 * 3 2 1 2 1.000000000000 0.000000000000 1 2 6.401052000000 33.121638000000 1 2 7.307747000000 -1.986257000000 1 2 5.961796000000 -9.454318000000 * ********************************************************************** * Nitrogen atom * * N Q=5., ECP ECP2MWB MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE NITROGEN * ********************************************************************** A 7 * 3 2 1 2 1.000000000000 0.000000000000 1 2 7.977232000000 38.533831000000 1 2 10.183854000000 -2.550810000000 1 2 11.559947000000 -2.995545000000 * ********************************************************************** * Oxygen atom * * O ECP ECP2MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE OXYGEN * ********************************************************************** A 8 * 3 2 1 2 1.000000000000 0.000000000000 1 2 10.445670000000 50.771069000000 1 2 18.045174000000 -4.903551000000 1 2 8.164798000000 -3.312124000000 * ********************************************************************** * Fluorine atom * * F, Q=7., MEFIT,WB, M.DOLG, DISSERTATION 1989 (MolPhys 1993) * * ECP-MWB-7VE FLUORINE * ********************************************************************** A 9 * 3 2 1 2 1.000000000000 0.000000000000 2 2 22.350400000000 102.597952000000 2 11.175200000000 19.049663000000 2 2 26.476800000000 -15.143960000000 2 13.238400000000 2.802921000000 1 2 0.031600000000 -0.001863000000 * ********************************************************************** * Neon atom * * Ne,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 * * ECP-MWB-8VE NEON * ********************************************************************** A 10 * 3 2 1 2 1.000000000000 0.000000000000 2 2 31.860162000000 112.525435660000 2 12.362219000000 28.300834540000 2 2 21.508034000000 -11.126585430000 2 12.910447000000 3.387549190000 1 2 0.850385000000 -0.184089210000 * ********************************************************************** * Sodium atom * * NA, Q=1., SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 * * ECP-SDF-1VE SODIUM * ********************************************************************** A 11 * 3 10 1 2 1.000000000000 0.000000000000 1 2 1.378000000000 10.839000000000 1 2 0.663900000000 2.303000000000 1 2 0.924900000000 -1.777000000000 * ********************************************************************** * Magnesium atom * * MG, Q=2, SEFIT,DF, P.FUENTEALBA, DISSERTATION 1984 * * ECP-SDF-2VE MAGNESIUM * ********************************************************************** A 12 * 3 10 1 2 1.000000000000 0.000000000000 1 2 1.732000000000 14.676000000000 1 2 1.115000000000 5.175700000000 1 2 1.203000000000 -1.816000000000 * ********************************************************************** * Aluminum atom * ********************************************************************** X 13 * ********************************************************************** * Silicon atom * * SI ECP ECP10MWB Q=4., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE SILICON * ********************************************************************** A 14 * 3 10 1 2 1.000000000000 0.000000000000 1 2 2.713622000000 26.623319000000 1 2 1.966880000000 10.929954000000 1 2 2.710016000000 -4.669412000000 * ********************************************************************** * Phosphorus atom * * P ECP ECP10MWB Q=5., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE PHOSPHORUS * ********************************************************************** A 15 * 3 10 1 2 1.000000000000 0.000000000000 1 2 2.940560000000 26.532261000000 1 2 2.227713000000 11.497210000000 1 2 5.661706000000 -16.772780000000 * ********************************************************************** * Sulphur atom * * S ECP ECP10MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE SULFUR * ********************************************************************** A 16 * 3 10 1 2 1.000000000000 0.000000000000 1 2 3.743892000000 37.974819000000 1 2 3.086087000000 18.790529000000 1 2 4.862414000000 -7.837964000000 * ********************************************************************** * Chlorine atom * * CL, Q=7., MEFIT,WB, Mol Phys 1993 * * M.DOLG, DISSERTATION, Universitaet Stuttgart, 1989. * * ECP-MWB-7VE CHLORINE * ********************************************************************** A 17 * 3 10 1 2 1.000000000000 0.000000000000 2 2 6.394300000000 33.136632000000 2 3.197100000000 16.270728000000 2 2 5.620700000000 24.416993000000 2 2.810300000000 7.683050000000 1 2 5.338100000000 -8.587649000000 * ********************************************************************** * Argon atom * * Ar,Q=8, MEFIT,MWB, * * A.Nicklass, Diplom Thesis, Universitaet Stuttgart, 1990. * * ECP-MWB-8VE ARGON * ********************************************************************** A 18 * 4 10 1 2 1.000000000000 0.000000000000 2 2 10.261721000000 68.667788010000 2 3.952725000000 24.042766290000 2 2 5.392714000000 27.730763310000 2 2.699967000000 4.045459040000 2 2 8.086235000000 -8.137476960000 2 4.016632000000 -1.664528080000 1 2 5.208459000000 -3.400098450000 * ********************************************************************** * Potassium atom * * MWB-9ve-ECP A.Bergner 1990 * * ECP-MWB-9VE POTASSIUM * ********************************************************************** A 19 * 4 10 1 2 1.000000000000 0.000000000000 1 2 6.843806920000 92.252639160000 1 2 4.217857010000 23.498034790000 1 2 6.497536520000 -7.315420420000 1 2 6.123613020000 -3.858319890000 * ********************************************************************** * Calcium atom * * MEFIT WB M. KAUPP 1989, 10ve-ECPs * * M.Kaupp,PvR Schleyer,H.Stoll,H.Preuss, J.Chem.Phys 1991,94,1360. * * ECP-MWB-10VE CALCIUM * ********************************************************************** A 20 * 4 10 1 2 1.000000000000 0.000000000000 2 2 11.231672500000 138.785174300000 2 4.671960020000 16.504244080000 2 2 11.156907300000 83.123664450000 2 4.810141100000 13.502271900000 2 2 13.754728400000 -16.201965200000 2 4.762469790000 -1.132389800000 1 2 12.765845600000 -26.728178070000 * ********************************************************************** * Scandium atom * * SC, Q=11., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-11VE SCANDIUM * ********************************************************************** A 21 * 3 10 1 2 1.000000000000 0.000000000000 2 2 11.500000000000 139.523747000000 2 5.184000000000 15.550151800000 2 2 10.930000000000 83.160469800000 2 4.581000000000 8.651590360000 2 2 13.470000000000 -16.145843000000 2 4.375000000000 -0.525652720000 * ********************************************************************** * Titanium atom * * TI, Q=12, MEFIT,R, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MDF-12VE TITANIUM * ********************************************************************** A 22 * 3 10 1 2 1.000000000000 0.000000000000 2 2 13.010000000000 158.241593000000 2 5.862000000000 17.511823900000 2 2 12.460000000000 95.235126800000 2 5.217000000000 10.047856000000 2 2 15.350000000000 -17.568861200000 2 4.980000000000 -0.587256120000 * ********************************************************************** * Vanadium atom * * V, Q=13., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-13VE VANADIUM * ********************************************************************** A 23 * 3 10 1 2 1.000000000000 0.000000000000 2 2 14.490000000000 179.975131000000 2 6.524000000000 20.967278600000 2 2 14.300000000000 110.695103000000 2 6.021000000000 12.735379500000 2 2 17.480000000000 -18.760118700000 2 5.709000000000 -0.721823220000 * ********************************************************************** * Chromium atom * * CR, Q=14., MEFIT,HF, M.DOLG, J.CHEM.PHYS.86, 866 (1986) * * ECP-MHF-14VE CHROMIUM * ********************************************************************** A 24 * 3 10 1 2 1.000000000000 0.000000000000 2 2 16.390000000000 203.163873000000 2 7.402000000000 25.757197700000 2 2 16.450000000000 126.490042000000 2 6.962000000000 16.721504000000 2 2 19.930000000000 -20.201922000000 2 6.598000000000 -0.939332930000 * ********************************************************************** * Manganese atom * * MN, Q=15., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-15VE MANGANESE * ********************************************************************** A 25 * 3 10 1 2 1.000000000000 0.000000000000 2 2 18.520000000000 228.350222000000 2 8.373000000000 32.302067000000 2 2 18.920000000000 143.986607000000 2 8.017000000000 21.888288900000 2 2 22.720000000000 -21.723501300000 2 7.640000000000 -1.345103620000 * ********************************************************************** * Iron atom * * FE, Q=16., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-16VE IRON * ********************************************************************** A 26 * 3 10 1 2 1.000000000000 0.000000000000 2 2 20.930000000000 255.739998000000 2 9.445000000000 40.465351000000 2 2 21.760000000000 163.312147000000 2 9.178000000000 28.147568100000 2 2 25.900000000000 -23.291918200000 2 8.835000000000 -1.618081090000 * ********************************************************************** * Cobalt atom * * CO, Q=17., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1986) * * ECP-MHF-17VE COBALT * ********************************************************************** A 27 * 3 10 1 2 1.000000000000 0.000000000000 2 2 23.660000000000 285.897590000000 2 10.610000000000 50.457240300000 2 2 25.040000000000 185.022059000000 2 10.440000000000 35.924631200000 2 2 29.540000000000 -24.948768800000 2 10.180000000000 -2.066192290000 * ********************************************************************** * Nickel atom * * NI, Q=18., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-18VE NICKEL * ********************************************************************** A 28 * 3 10 1 2 1.000000000000 0.000000000000 2 2 26.740000000000 319.348892000000 2 11.860000000000 62.508143400000 2 2 28.800000000000 209.588481000000 2 11.790000000000 44.922870900000 2 2 33.700000000000 -26.724425900000 2 11.660000000000 -2.573495510000 * ********************************************************************** * Copper atom * * CU, Q=20., MEFIT,HF, M.DOLG, J.CHEM.PHYS. 86, 866 (1987) * * ECP-MHF-19VE COPPER * ********************************************************************** A 29 * 3 10 1 2 1.000000000000 0.000000000000 2 2 30.220000000000 356.958083000000 2 13.190000000000 76.256401500000 2 2 33.130000000000 238.161656000000 2 13.220000000000 55.193706900000 2 2 38.420000000000 -28.623080300000 2 13.260000000000 -3.125770850000 * ********************************************************************** * Zinc atom * * ZN, Q=2., MEFIT,WB J.Comp.Chem.1990,11,1029 * * ECP-MWB-2VE ZINC * ********************************************************************** A 30 * 3 28 1 2 1.000000000000 0.000000000000 2 2 1.498800000000 18.316720000000 2 0.749000000000 -3.405011000000 2 2 1.532800000000 11.464300000000 2 0.787100000000 -1.327391000000 2 2 0.750300000000 1.583946000000 2 0.374800000000 0.333347600000 * ********************************************************************** * Gallium atom * * GA ECP ECP28MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-3VE GALLIUM * ********************************************************************** A 31 * 4 28 1 2 1.000000000000 0.000000000000 1 2 5.215960000000 203.853972000000 1 2 4.308904000000 156.103390000000 1 2 0.496357000000 1.031647000000 1 2 1.715170000000 -10.673735000000 * ********************************************************************** * Germanium atom * * GE ECP ECP28MWB Q=4., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE GERMANIUM * ********************************************************************** A 32 * 4 28 1 2 1.000000000000 0.000000000000 1 2 4.815409000000 149.246579000000 1 2 4.169515000000 132.844335000000 1 2 0.591958000000 1.346154000000 1 2 1.791770000000 -7.044223000000 * ********************************************************************** * Arsenic atom * * AS ECP ECP28MWB Q=5., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE ARSENIC * ********************************************************************** A 33 * 4 28 1 2 1.000000000000 0.000000000000 1 2 3.612625000000 53.965620000000 1 2 3.907926000000 88.949088000000 1 2 1.926467000000 22.420288000000 1 2 1.773434000000 -4.704815000000 * ********************************************************************** * Selenium atom * * SE E CP E CP28MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE SELENIUM * ********************************************************************** A 34 * 3 28 1 2 1.000000000000 0.000000000000 1 2 4.237057000000 79.663345000000 1 2 2.910334000000 31.560993000000 1 2 2.335701000000 30.804610000000 1 2 2.254639000000 -6.546875000000 * ********************************************************************** * Bromine atom * * BR, Q=7., MEFIT,WB, Mol Phys 1993 * * M.DOLG, DISSERTATION 1989, J.Chem.Phys.1989,91,1762 * * ECP-MWB-7VE BROMINE * ********************************************************************** A 35 * 4 28 1 2 1.000000000000 0.000000000000 2 2 5.021800000000 61.513721000000 2 2.510900000000 9.021493000000 2 2 4.281400000000 53.875864000000 2 2.140700000000 4.629402000000 2 2 2.880000000000 20.849677000000 2 1.440000000000 2.965444000000 1 2 2.720700000000 -8.161493000000 * ********************************************************************** * Krypton atom * * Kr,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 * * ECP-MWB-8VE KRYPTON * ********************************************************************** A 36 * 4 28 1 2 1.000000000000 0.000000000000 2 2 5.877718000000 73.915693900000 2 3.084622000000 16.168250800000 2 2 5.164110000000 58.517691010000 2 2.358302000000 8.259100730000 2 2 3.215362000000 33.458227760000 2 1.285008000000 0.677253310000 2 2 4.082869000000 -15.158698590000 2 1.193960000000 -0.174088250000 * ********************************************************************** * Rubidium atom * * MWB-9-VALENZEL.PP W.Kuechle 1989 * * ECP-MWB-9VE RUBIDIUM * ********************************************************************** A 37 * 4 28 1 2 1.000000000000 0.000000000000 2 2 5.036518070000 89.500198220000 2 1.970849630000 0.493761980000 2 2 4.258341190000 58.568974920000 2 1.470709610000 0.431791080000 2 2 3.023127740000 26.224898090000 2 0.650383460000 0.962839500000 2 2 2.823904320000 -8.180093270000 2 1.314681180000 0.471441470000 * ********************************************************************** * Strontium atom * * MWB-10-ve-ECP M. KAUPP 1989 * * M.Kaupp,PvR.Schleyer,H.Stoll,H.Preuss,J.Chem.Phys. 1991,94,1360. * * ECP-MWB-10VE STRONTIUM * ********************************************************************** A 38 * 4 28 1 2 1.000000000000 0.000000000000 2 2 7.400074340000 135.479430010000 2 3.606379110000 17.534463160000 2 2 6.484868170000 88.359709130000 2 3.288052690000 15.394371590000 2 2 4.622840790000 29.888986840000 2 2.246903880000 6.659413990000 1 2 4.633975340000 -15.805992030000 * ********************************************************************** * Yttrium atom * * Y MEFIT,WB Q=11 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-11VE YTTRIUM * ********************************************************************** A 39 * 4 28 1 2 1.000000000000 0.000000000000 2 2 7.488049400000 135.153844120000 2 3.744024700000 15.552441300000 2 2 6.445377200000 87.784991670000 2 3.222688600000 11.564065990000 2 2 4.658447200000 29.701000720000 2 2.329223600000 5.539968470000 2 2 6.584212000000 -19.122198110000 2 3.292106000000 -2.436375430000 * ********************************************************************** * Zirconium atom * * ZR MEFIT,WB Q=12 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-12VE ZIRCONIUM * ********************************************************************** A 40 * 4 28 1 2 1.000000000000 0.000000000000 2 2 8.200000000000 150.267591060000 2 4.089727800000 18.976216500000 2 2 7.110000000000 99.622123720000 2 3.596798000000 14.168733290000 2 2 5.350000000000 35.045123550000 2 2.491821500000 6.111259480000 2 2 7.540000000000 -21.093776050000 2 3.770000000000 -3.080694270000 * ********************************************************************** * Niobium atom * * NB MEFIT,WB Q=28. Theor.Chim.Acta 1990,77,123 * * ECP-MWB-13VE NIOBIUM * ********************************************************************** A 41 * 4 28 1 2 1.000000000000 0.000000000000 2 2 8.900000000000 165.179143490000 2 4.430000000000 21.992974370000 2 2 7.770000000000 111.794414450000 2 3.960000000000 16.633483260000 2 2 6.050000000000 38.112248800000 2 2.840000000000 8.039167270000 2 2 8.490000000000 -22.929549960000 2 4.250000000000 -3.666309860000 * ********************************************************************** * Molybdenum atom * * MO MEFIT,WB Q=14 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-14VE MOLYBDENUM * ********************************************************************** A 42 * 4 28 1 2 1.000000000000 0.000000000000 2 2 9.714593800000 180.103108500000 2 4.680500400000 24.997227910000 2 2 8.142136600000 123.772752310000 2 4.625986300000 19.530228000000 2 2 6.618414800000 48.375022290000 2 3.248751600000 8.892052740000 2 2 9.450000000000 -24.805177070000 2 4.720000000000 -4.153781550000 * ********************************************************************** * Technetium atom * * TC MEFIT,WB Q=15 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-15VE TECHNETIUM * ********************************************************************** A 43 * 4 28 1 2 1.000000000000 0.000000000000 2 2 10.422346200000 195.159165910000 2 5.036516000000 28.092603330000 2 2 8.950449400000 135.284566220000 2 4.854439400000 21.806504300000 2 2 6.945696800000 54.329729420000 2 3.970584900000 11.155067950000 2 2 10.400000000000 -26.562447470000 2 5.200000000000 -4.585680540000 * ********************************************************************** * Ruthenium atom * * RU MEFIT,WB Q=16 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-16VE RUTHENIUM * ********************************************************************** A 44 * 4 28 1 2 1.000000000000 0.000000000000 2 2 11.105269300000 209.822971220000 2 5.414745400000 30.654726420000 2 2 9.771270700000 146.336182280000 2 5.073990800000 24.127877230000 2 2 7.671423100000 67.515896670000 2 4.136564700000 9.870104150000 2 2 11.360000000000 -28.340616270000 2 5.680000000000 -4.944629230000 * ********************************************************************** * Rhodium atom * * RH MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-17VE RHODIUM * ********************************************************************** A 45 * 4 28 1 2 1.000000000000 0.000000000000 2 2 11.720000000000 225.347753530000 2 5.820000000000 32.823188980000 2 2 10.420000000000 158.709411590000 2 5.450000000000 26.444100490000 2 2 8.820000000000 62.758625720000 2 3.870000000000 10.978719470000 2 2 12.310000000000 -30.093455720000 2 6.160000000000 -5.218481920000 * ********************************************************************** * Palladium atom * * PD MEFIT,WB Q=18 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-18VE PALLADIUM * ********************************************************************** A 46 * 4 28 1 2 1.000000000000 0.000000000000 2 2 12.430000000000 240.229040330000 2 6.170759400000 35.171943470000 2 2 11.080000000000 170.417276050000 2 5.829554100000 28.472132870000 2 2 9.510000000000 69.013844880000 2 4.139781100000 11.750861580000 2 2 13.270000000000 -31.929554310000 2 6.630000000000 -5.398216940000 * ********************************************************************** * Silver atom * * AG MEFIT,WB Q=19 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-19VE SILVER * ********************************************************************** A 47 * 4 28 1 2 1.000000000000 0.000000000000 2 2 13.130000000000 255.139364520000 2 6.510000000000 36.866121540000 2 2 11.740000000000 182.181868710000 2 6.200000000000 30.357751480000 2 2 10.210000000000 73.719260870000 2 4.380000000000 12.502117120000 2 2 14.220000000000 -33.689920120000 2 7.110000000000 -5.531120210000 * ********************************************************************** * Cadmium atom * * CD MEFIT,WB Q=20. Theor.Chim.Acta 1990,77,123 * * ECP-MWB-20VE CADMIUM * ********************************************************************** A 48 * 4 28 1 2 1.000000000000 0.000000000000 2 2 13.835868900000 270.009483240000 2 6.857270400000 38.767307980000 2 2 12.404971000000 193.829629390000 2 6.567799500000 31.896525230000 2 2 10.896925300000 79.193647000000 2 4.641164900000 13.230826740000 2 2 15.184795700000 -35.476625550000 2 7.592397800000 -5.617676850000 * ********************************************************************** * Indium atom * * IN ECP ECP46MWB Q=3., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-3VE INDIUM * ********************************************************************** A 49 * 4 46 1 2 1.000000000000 0.000000000000 2 2 1.435091000000 29.165219000000 2 0.695805000000 -4.190806000000 2 2 1.440832000000 36.990542000000 2 0.701392000000 -3.365820000000 1 2 0.961236000000 20.000531000000 1 2 0.884369000000 -6.019092000000 * ********************************************************************** * Tin atom * * SN ECP ECP46MWB Q=4., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-4VE TIN * ********************************************************************** A 50 * 4 46 1 2 1.000000000000 0.000000000000 2 2 1.969725000000 67.925347000000 2 0.972375000000 -7.478546000000 2 2 1.999210000000 56.602880000000 2 0.999042000000 -2.161776000000 1 2 0.500361000000 2.576336000000 1 2 1.230880000000 -10.109253000000 * ********************************************************************** * Antimony atom * * SB ECP ECP46MWB Q=5., MEFIT,WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-5VE ANTIMONY * ********************************************************************** A 51 * 4 46 1 2 1.000000000000 0.000000000000 2 2 2.491091000000 68.427938000000 2 1.341575000000 -4.398631000000 2 2 2.143864000000 63.965469000000 2 0.585503000000 -0.578726000000 1 2 0.795401000000 7.803661000000 1 2 1.609251000000 -14.517687000000 * ********************************************************************** * Tellerium atom * * TE ECP ECP46MWB Q=6., MEFIT, WB, A.BERGNER, Mol Phys 1993 * * ECP-MWB-6VE TELLURIUM * ********************************************************************** A 52 * 4 46 1 2 1.000000000000 0.000000000000 2 2 2.923794000000 50.083805000000 2 1.152754000000 1.968140000000 2 2 2.603086000000 119.820702000000 2 0.985448000000 -2.039048000000 1 2 1.435019000000 37.757214000000 1 2 1.939270100000 -17.864641000000 * ********************************************************************** * Iodine atom * * I, Q=7., Mol Phys 1993 * * MEFIT,WB, M.DOLG, DISSERTATION 1989 J.Chem.Phys.1989,91,1762 * * ECP-MWB-7VE IODINE * ********************************************************************** A 53 * 4 46 1 2 1.000000000000 0.000000000000 2 2 3.511200000000 83.113863000000 2 1.755600000000 5.201876000000 2 2 2.968800000000 82.811109000000 2 1.484400000000 3.379682000000 2 2 1.906600000000 10.304277000000 2 0.953300000000 7.588032000000 1 2 2.307500000000 -21.477936000000 * ********************************************************************** * Xenon atom * * Xe,Q=8, MEFIT,MWB, A.Nicklass, Diplom Thesis, 1990 * * ECP-MWB-8VE XENON * ********************************************************************** A 54 * 4 46 1 2 1.000000000000 0.000000000000 2 2 3.940263000000 122.763829340000 2 2.277264000000 8.308851150000 2 2 3.028373000000 68.823004370000 2 1.394319000000 3.646742230000 2 2 2.122605000000 23.652078540000 2 0.798669000000 3.258441130000 2 2 6.164360000000 -47.703198760000 2 1.542374000000 -6.541139910000 * ********************************************************************** * Cesium atom * * Cs-46-mwb A.Bergner 1990 * * ECP-MWB-9VE CESIUM * ********************************************************************** A 55 * 4 46 1 2 1.000000000000 0.000000000000 1 2 3.320940960000 83.314641080000 1 2 3.473073440000 156.100700610000 1 2 1.233987810000 12.756414600000 1 2 3.123269060000 -28.884309170000 * ********************************************************************** * Barium atom * * MWB-10-VALENZEL.PP M. KAUPP 1989 * * M.Kaupp,PvR Schleyer,H.Stoll,H.Preuss, J.Chem.Phys 1991,94,1360. * * ECP-MWB-10VE BARIUM * ********************************************************************** A 56 * 4 46 1 2 1.000000000000 0.000000000000 2 2 9.526986150000 427.845816060000 2 4.487509930000 204.417530090000 2 2 8.315929780000 293.605863620000 2 4.292217180000 294.193315950000 2 2 5.916108380000 112.550401690000 2 2.874842200000 181.782620810000 1 2 3.589464680000 -33.473174200000 * ********************************************************************** * Lanthanum atom * * LA, MEFIT,WB Q=11. assuming a trivalent la-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE LANTHANUM * ********************************************************************** A 57 * 4 46 1 2 1.000000000000 0.000000000000 2 2 3.309900000000 91.932177000000 2 1.655000000000 -3.788764000000 2 2 2.836800000000 63.759486000000 2 1.418400000000 -0.647958000000 2 2 2.021300000000 36.116173000000 2 1.010700000000 0.219114000000 1 2 0.936600000000 8.592705000000 * ********************************************************************** * Cerium atom * * CE, MEFIT,WB Q=11. assuming a trivalent ce-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE CERIUM * ********************************************************************** A 58 * 4 47 1 2 1.000000000000 0.000000000000 2 2 3.522200000000 95.842155000000 2 1.761100000000 -3.775040000000 2 2 3.017700000000 68.092779000000 2 1.508900000000 -0.966756000000 2 2 2.144300000000 36.381848000000 2 1.072700000000 0.190447000000 1 2 1.162300000000 12.704802000000 * ********************************************************************** * Praseodynium atom * ********************************************************************** X 59 * ********************************************************************** * Neodymium atom * * Nd, MEFIT,WB Q=10. assuming a divalent nd-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE NEODYNIUM * ********************************************************************** A 60 * 4 50 1 2 1.000000000000 0.000000000000 2 2 4.196400000000 122.314966000000 2 2.098200000000 -6.178775000000 2 2 3.530800000000 79.852477000000 2 1.765400000000 -1.544026000000 2 2 2.379700000000 37.226658000000 2 1.189900000000 -0.898127000000 1 2 0.951400000000 7.331006000000 * ********************************************************************** * Promethium atom * ********************************************************************** X 61 * ********************************************************************** * Samarium atom * * Sm, MEFIT,WB Q=10. assuming a divalent sm-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE SAMARIUM * ********************************************************************** A 62 * 4 52 1 2 1.000000000000 0.000000000000 2 2 4.831200000000 153.167043000000 2 2.415600000000 -8.592215000000 2 2 4.061300000000 98.845412000000 2 2.030700000000 -2.655907000000 2 2 2.708300000000 41.022141000000 2 1.354200000000 -1.292004000000 1 2 1.029700000000 7.217476000000 * ********************************************************************** * Europium atom * * Eu, MEFIT,WB Q=10. assuming a divalent eu-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE EUROPIUM * ********************************************************************** A 63 * 4 53 1 2 1.000000000000 0.000000000000 2 2 5.185200000000 172.797896000000 2 2.592600000000 -10.092260000000 2 2 4.358800000000 111.315027000000 2 2.179400000000 -3.402558000000 2 2 2.890200000000 41.867729000000 2 1.445100000000 -1.287433000000 1 2 1.070500000000 7.176158000000 * ********************************************************************** * Gadolinium atom * * GD, MEFIT,WB Q=11. assuming a trivalent gd-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE GADOLINIUM * ********************************************************************** A 64 * 4 53 1 1 1.00000000 0.00000000 2 2 5.026000000000 139.601619000000 2 2.513000000000 -6.879694000000 2 2 4.302200000000 79.873824000000 2 2.151100000000 0.938419000000 2 2 3.001100000000 32.709729000000 2 1.505500000000 1.241952000000 1 2 1.262000000000 8.849776000000 * ********************************************************************** * Terbium atom * * Tb, MEFIT,WB Q=10. assuming a divalent tb-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE TERBIUM * ********************************************************************** A 65 * 4 55 1 2 1.000000000000 0.000000000000 2 2 5.991600000000 226.166240000000 2 2.995800000000 -14.100361000000 2 2 5.034600000000 141.695166000000 2 2.517300000000 -4.965426000000 2 2 3.297700000000 48.981700000000 2 1.648900000000 -2.067529000000 1 2 1.154600000000 7.103860000000 * ********************************************************************** * Dysprosium atom * ********************************************************************** X 66 * ********************************************************************** * Holmium atom * * Ho, MEFIT,WB Q=10. assuming a divalent ho-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-10VE HOLMIUM * ********************************************************************** A 67 * 4 57 1 2 1.000000000000 0.000000000000 2 2 6.975400000000 310.596178000000 2 3.487700000000 -20.099095000000 2 2 5.858800000000 188.411299000000 2 2.929400000000 -7.275582000000 2 2 3.784400000000 58.955765000000 2 1.892200000000 -3.142476000000 1 2 1.243000000000 7.050293000000 * ********************************************************************** * Erbium atom * ********************************************************************** X 68 * ********************************************************************** * Thulium atom * ********************************************************************** X 69 * ********************************************************************** * Ytterbium atom * * YB, MEFIT,WB Q=11. assuming a trivalent yb-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE YTTERBIUM * ********************************************************************** A 70 * 4 59 1 2 1.000000000000 0.000000000000 2 2 7.167400000000 140.926118000000 2 3.583700000000 1.454935000000 2 2 6.146000000000 76.745228000000 2 3.073000000000 7.766207000000 2 2 4.203000000000 46.067636000000 2 2.101500000000 -0.482389000000 1 2 1.550000000000 8.722119000000 * ********************************************************************** * Luthetium atom * * LU, MEFIT,WB Q=11. assuming a trivalent lu-atom * * M.DOLG ET AL., THEOR.CHIM.ACTA 75, 173 (1989) * * ECP-MWB-11VE LUTHETIUM * ********************************************************************** A 71 * 4 60 1 2 1.000000000000 0.000000000000 2 2 7.631500000000 141.300211000000 2 3.815700000000 3.493950000000 2 2 6.546300000000 76.059248000000 2 3.273100000000 9.440662000000 2 2 4.459700000000 49.091473000000 2 2.229800000000 -0.846410000000 1 2 1.603000000000 8.722955000000 * ********************************************************************** * Hafnium atom * * HF MEFIT,WB Q=12 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-12VE HAFNIUM * ********************************************************************** A 72 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.769959000000 1499.284710730000 2 7.384979400000 40.282101360000 2 2 9.849489500000 397.733005330000 2 4.924744500000 19.316405860000 2 2 6.096756400000 101.329805260000 2 3.048378200000 5.873438210000 1 2 1.785769840000 10.046722510000 * ********************************************************************** * Tantalum atom * * TA MEFIT,WB Q=13 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-13VE TANTALUM * ********************************************************************** A 73 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.546407700000 1345.880647030000 2 7.273203800000 36.766806200000 2 2 9.935565290000 378.425301450000 2 4.967782430000 22.293090860000 2 2 6.347376910000 104.883955710000 2 3.173688460000 8.755848050000 1 2 2.017881110000 12.017960940000 * ********************************************************************** * Tungsten atom * * W MEFIT,WB Q=14 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-14VE TUNGSTEN * ********************************************************************** A 74 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.322856400000 1192.395882260000 2 7.161428100000 32.522933150000 2 2 10.021641100000 359.031967110000 2 5.010820400000 24.030380190000 2 2 6.597997430000 108.301348970000 2 3.298998710000 10.982528270000 1 2 2.258888460000 14.152579470000 * ********************************************************************** * Rhenium atom * * RE MEFIT,WB Q=15 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-15VE RHENIUM * ********************************************************************** A 75 * 4 60 1 2 1.000000000000 0.000000000000 2 2 14.099305100000 1038.951572260000 2 7.049652500000 29.561738300000 2 2 10.107716900000 339.543509650000 2 5.053858300000 24.913696460000 2 2 6.848617940000 111.699652750000 2 3.424308970000 12.624329270000 1 2 2.508650590000 16.449852270000 * ********************************************************************** * Osmium atom * * OS MEFIT,WB Q=16 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-16VE OSMIUM * ********************************************************************** A 76 * 4 60 1 2 1.000000000000 0.000000000000 2 2 13.875753900000 885.405719140000 2 6.937876900000 25.967040140000 2 2 10.193792600000 320.083901850000 2 5.096896200000 26.148764930000 2 2 7.099238460000 115.044843130000 2 3.549619230000 13.622574570000 1 2 2.767075100000 18.909457010000 * ********************************************************************** * Iridium atom * * IR MEFIT,WB Q=17 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-17VE IRIDIUM * ********************************************************************** A 77 * 4 60 1 2 1.000000000000 0.000000000000 2 2 13.652202600000 732.269199780000 2 6.826101300000 26.484720870000 2 2 10.279868400000 299.489473570000 2 5.139934100000 26.466233540000 2 2 7.349858970000 124.457594510000 2 3.674929490000 14.035995180000 1 2 3.034071920000 21.531031070000 * ********************************************************************** * Platinum atom * * PT MEFIT,WB Q=18 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-18VE PLATINUM * ********************************************************************** A 78 * 4 60 1 2 1.000000000000 0.000000000000 2 2 13.428651300000 579.223860920000 2 6.714325600000 29.669490620000 2 2 10.365944200000 280.860774220000 2 5.182972100000 26.745382040000 2 2 7.600479490000 120.396444290000 2 3.800239740000 15.810920580000 1 2 3.309568570000 24.314375730000 * ********************************************************************** * Gold atom * * AU MEFIT,WB Q=19. Theor.Chim.Acta 1990,77,123 * * ECP-MWB-19VE GOLD * ********************************************************************** A 79 * 4 60 1 1 1.00000000 0.00000000 2 2 13.205100000000 426.846679200000 2 6.602550000000 37.007082850000 2 2 10.452020000000 261.199580380000 2 5.226010000000 26.962496040000 2 2 7.851100000000 124.790665610000 2 3.925550000000 16.300725730000 2 2 4.789820000000 30.490088900000 2 2.394910000000 5.171073810000 * ********************************************************************** * Mercury atom * * HG MEFIT,WB Q=20 Theor.Chim.Acta 1990,77,123 * * ECP-MWB-20VE MERCURY * ********************************************************************** A 80 * 4 60 1 2 1.000000000000 0.000000000000 2 2 12.981548700000 275.737211740000 2 6.490774400000 49.089212490000 2 2 10.538095800000 241.540073980000 2 5.269047900000 27.396590810000 2 2 8.101720510000 127.867007610000 2 4.050860260000 16.608311510000 1 2 3.885791120000 30.364996430000 * ********************************************************************** * Thallium atom * * Tl,MEFIT,WB,Q=78, * * W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. * * ECP-MWB-3VE THALLIUM * ********************************************************************** A 81 * 4 78 1 2 0.820617000000 -12.270540000000 4 2 10.000000000000 73.186683000000 2 1.977541000000 51.707959000000 2 0.326238000000 -1.016498000000 2 0.820617000000 12.270540000000 3 2 1.032140000000 19.730431000000 2 0.543063000000 -2.962673000000 2 0.820617000000 12.270540000000 3 2 0.709633000000 -3.979439000000 2 0.354817000000 2.772690000000 2 0.820617000000 12.270540000000 2 2 0.689156000000 -4.426786000000 2 0.820617000000 12.270540000000 * ********************************************************************** * Lead atom * * Pb,MEFIT,WB,Q=78, without g-projector * * W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. * * ECP-MWB-4VE LEAD * ********************************************************************** A 82 * 4 78 1 2 1.000000000000 0.000000000000 3 2 9.999911000000 97.587955000000 2 1.456727000000 20.860797000000 2 0.529161000000 -1.873342000000 2 2 1.249013000000 51.719254000000 2 0.678119000000 -7.768209000000 2 2 0.744930000000 2.640822000000 2 0.307446000000 1.300760000000 1 2 0.848699000000 -5.706056000000 * ********************************************************************** * Bismuth atom * # Bi,MEFIT,WB,Q=78, without g-projector * * W.Kuechle,M.Dolg,H.Stoll,H.Preuss,Mol.Phys. 1991,74,1245. * * ECP-MWB-5VE BISMUTH * ********************************************************************** A 83 * 4 78 1 2 1.000000000000 0.000000000000 3 2 10.000000000000 122.047401000000 2 1.509835000000 14.031690000000 2 0.161152000000 -0.161988000000 2 2 1.426415000000 51.045868000000 2 0.760490000000 -6.188526000000 2 2 0.780226000000 20.535804000000 2 0.260075000000 -0.136196000000 1 2 0.973608000000 -6.414226000000 * ********************************************************************** * Polonium atom * ********************************************************************** X 84 * ********************************************************************** * Astatine atom * ********************************************************************** X 85 * ********************************************************************** * Radon atom * * Rn,Q=8, MEFIT,MWB, Mol.Phys. 1991,74,1265 * * without g-projector * * ECP-MWB-8VE RADON * ********************************************************************** A 86 * 4 78 1 2 1.000000000000 0.000000000000 3 2 0.922386000000 -5.019005000000 2 1.781915000000 37.036790000000 2 10.804601000000 195.103308000000 2 2 0.724291000000 -1.966481000000 2 1.363860000000 23.464059000000 2 2 0.769400000000 7.483457000000 2 1.538800000000 9.361900000000 1 2 1.213897000000 -6.763150000000 * ********************************************************************** * Francium atom * ********************************************************************** X 87 * ********************************************************************** * Radium atom * ********************************************************************** X 88 * ********************************************************************** * Actinium atom * ********************************************************************** X 89 * ********************************************************************** * Thorium atom * ********************************************************************** X 90 * ********************************************************************** * Protactinium atom * ********************************************************************** X 91 * ********************************************************************** * Uranium atom * ********************************************************************** X 92 * ********************************************************************** * Neptunium atom * ********************************************************************** X 93 * ********************************************************************** * Plutonium atom * ********************************************************************** X 94 * ********************************************************************** * Americum atom * ********************************************************************** X 95 * ********************************************************************** * Curium atom * ********************************************************************** X 96 * ********************************************************************** * Berkelium atom * ********************************************************************** X 97 * ********************************************************************** * Californium atom * ********************************************************************** X 98 * ********************************************************************** * Einsteinium atom * ********************************************************************** X 99 * ********************************************************************** * Fermium atom * ********************************************************************** X 100 * ********************************************************************** * Mendelevium atom * ********************************************************************** X 101 * ********************************************************************** * Nobelium atom * ********************************************************************** X 102 * ********************************************************************** * Lawrencium atom * ********************************************************************** X 103 * ********************************************************************** * Rutherfordium atom * ********************************************************************** X 104 * ********************************************************************** * Hahnium atom * ********************************************************************** X 105 * ********************************************************************** * Seaborgium atom * ********************************************************************** X 106 * ********************************************************************** * Nielsbohrium atom * ********************************************************************** X 107 * ********************************************************************** * Hassium atom * ********************************************************************** X 108 * ********************************************************************** * Meitnerium atom * ********************************************************************** X 109 * **END OF FILE** ergo-3.8/basis/cc-pVTZ0000755000175000017500000051027713427502153011534 00000000000000$ cc-pVTZ EMSL Basis Set Exchange Library 11/10/15 12:34 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr., J. Chem. Phys., 110, 7667 (1999) $ $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] a 1 $ S-TYPE FUNCTIONS 5 3 0 33.8700000 0.0060680 0.0000000 0.0000000 5.0950000 0.0453080 0.0000000 0.0000000 1.1590000 0.2028220 0.0000000 0.0000000 0.3258000 0.0000000 1.0000000 0.0000000 0.1027000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 2 2 0 1.4070000 1.0000000 0.0000000 0.3880000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 1.0570000 1.0000000 $ HELIUM (6s,2p,1d) -> [3s,2p,1d] $ HELIUM (6s,2p,1d) -> [3s,2p,1d] a 2 $ S-TYPE FUNCTIONS 6 3 0 234.0000000 0.0025870 0.0000000 0.0000000 35.1600000 0.0195330 0.0000000 0.0000000 7.9890000 0.0909980 0.0000000 0.0000000 2.2120000 0.2720500 0.0000000 0.0000000 0.6669000 0.0000000 1.0000000 0.0000000 0.2089000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 2 2 0 3.0440000 1.0000000 0.0000000 0.7580000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 1.9650000 1.0000000 $ LITHIUM (11s,5p,2d,1f) -> [4s,3p,2d,1f] $ LITHIUM (11s,5p,2d,1f) -> [4s,3p,2d,1f] a 3 $ S-TYPE FUNCTIONS 11 4 0 5988.0000000 0.0001330 -0.0000210 0.0000000 0.0000000 898.9000000 0.0010250 -0.0001610 0.0000000 0.0000000 205.9000000 0.0052720 -0.0008200 0.0000000 0.0000000 59.2400000 0.0209290 -0.0033260 0.0000000 0.0000000 19.8700000 0.0663400 -0.0105190 0.0000000 0.0000000 7.4060000 0.1657750 -0.0280970 0.0000000 0.0000000 2.9300000 0.3150380 -0.0559360 0.0000000 0.0000000 1.1890000 0.3935230 -0.0992370 0.0000000 0.0000000 0.4798000 0.1908700 -0.1121890 0.0000000 0.0000000 0.0750900 0.0000000 0.0000000 1.0000000 0.0000000 0.0283200 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 3.2660000 0.0086300 0.0000000 0.0000000 0.6511000 0.0475380 0.0000000 0.0000000 0.1696000 0.2097720 0.0000000 0.0000000 0.0557800 0.0000000 1.0000000 0.0000000 0.0205000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1874000 1.0000000 0.0000000 0.0801000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.1829000 1.0000000 $ BERYLLIUM (11s,5p,2d,1f) -> [4s,3p,2d,1f] $ BERYLLIUM (11s,5p,2d,1f) -> [4s,3p,2d,1f] a 4 $ S-TYPE FUNCTIONS 11 4 0 6863.0000000 0.0002360 -0.0000430 0.0000000 0.0000000 1030.0000000 0.0018260 -0.0003330 0.0000000 0.0000000 234.7000000 0.0094520 -0.0017360 0.0000000 0.0000000 66.5600000 0.0379570 -0.0070120 0.0000000 0.0000000 21.6900000 0.1199650 -0.0231260 0.0000000 0.0000000 7.7340000 0.2821620 -0.0581380 0.0000000 0.0000000 2.9160000 0.4274040 -0.1145560 0.0000000 0.0000000 1.1300000 0.2662780 -0.1359080 0.0000000 0.0000000 0.1101000 -0.0072750 0.5774410 0.0000000 0.0000000 0.2577000 0.0000000 0.0000000 1.0000000 0.0000000 0.0440900 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 7.4360000 0.0107360 0.0000000 0.0000000 1.5770000 0.0628540 0.0000000 0.0000000 0.4352000 0.2481800 0.0000000 0.0000000 0.1438000 0.0000000 1.0000000 0.0000000 0.0499400 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.3480000 1.0000000 0.0000000 0.1803000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.3250000 1.0000000 $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] a 5 $ S-TYPE FUNCTIONS 10 4 0 5473.0000000 0.0005550 -0.0001120 0.0000000 0.0000000 820.9000000 0.0042910 -0.0008680 0.0000000 0.0000000 186.8000000 0.0219490 -0.0044840 0.0000000 0.0000000 52.8300000 0.0844410 -0.0176830 0.0000000 0.0000000 17.0800000 0.2385570 -0.0536390 0.0000000 0.0000000 5.9990000 0.4350720 -0.1190050 0.0000000 0.0000000 2.2080000 0.3419550 -0.1658240 0.0000000 0.0000000 0.2415000 -0.0095450 0.5959810 0.0000000 0.0000000 0.5879000 0.0000000 0.0000000 1.0000000 0.0000000 0.0861000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 12.0500000 0.0131180 0.0000000 0.0000000 2.6130000 0.0798960 0.0000000 0.0000000 0.7475000 0.2772750 0.0000000 0.0000000 0.2385000 0.0000000 1.0000000 0.0000000 0.0769800 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.6610000 1.0000000 0.0000000 0.1990000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.4900000 1.0000000 $ CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] a 6 $ S-TYPE FUNCTIONS 10 4 0 8236.0000000 0.0005310 -0.0001130 0.0000000 0.0000000 1235.0000000 0.0041080 -0.0008780 0.0000000 0.0000000 280.8000000 0.0210870 -0.0045400 0.0000000 0.0000000 79.2700000 0.0818530 -0.0181330 0.0000000 0.0000000 25.5900000 0.2348170 -0.0557600 0.0000000 0.0000000 8.9970000 0.4344010 -0.1268950 0.0000000 0.0000000 3.3190000 0.3461290 -0.1703520 0.0000000 0.0000000 0.3643000 -0.0089830 0.5986840 0.0000000 0.0000000 0.9059000 0.0000000 0.0000000 1.0000000 0.0000000 0.1285000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 18.7100000 0.0140310 0.0000000 0.0000000 4.1330000 0.0868660 0.0000000 0.0000000 1.2000000 0.2902160 0.0000000 0.0000000 0.3827000 0.0000000 1.0000000 0.0000000 0.1209000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.0970000 1.0000000 0.0000000 0.3180000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.7610000 1.0000000 $ NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] a 7 $ S-TYPE FUNCTIONS 10 4 0 11420.0000000 0.0005230 -0.0001150 0.0000000 0.0000000 1712.0000000 0.0040450 -0.0008950 0.0000000 0.0000000 389.3000000 0.0207750 -0.0046240 0.0000000 0.0000000 110.0000000 0.0807270 -0.0185280 0.0000000 0.0000000 35.5700000 0.2330740 -0.0573390 0.0000000 0.0000000 12.5400000 0.4335010 -0.1320760 0.0000000 0.0000000 4.6440000 0.3474720 -0.1725100 0.0000000 0.0000000 0.5118000 -0.0085080 0.5999440 0.0000000 0.0000000 1.2930000 0.0000000 0.0000000 1.0000000 0.0000000 0.1787000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 26.6300000 0.0146700 0.0000000 0.0000000 5.9480000 0.0917640 0.0000000 0.0000000 1.7420000 0.2986830 0.0000000 0.0000000 0.5550000 0.0000000 1.0000000 0.0000000 0.1725000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.6540000 1.0000000 0.0000000 0.4690000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 1.0930000 1.0000000 $ OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] a 8 $ S-TYPE FUNCTIONS 10 4 0 15330.0000000 0.0005080 -0.0001150 0.0000000 0.0000000 2299.0000000 0.0039290 -0.0008950 0.0000000 0.0000000 522.4000000 0.0202430 -0.0046360 0.0000000 0.0000000 147.3000000 0.0791810 -0.0187240 0.0000000 0.0000000 47.5500000 0.2306870 -0.0584630 0.0000000 0.0000000 16.7600000 0.4331180 -0.1364630 0.0000000 0.0000000 6.2070000 0.3502600 -0.1757400 0.0000000 0.0000000 0.6882000 -0.0081540 0.6034180 0.0000000 0.0000000 1.7520000 0.0000000 0.0000000 1.0000000 0.0000000 0.2384000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 34.4600000 0.0159280 0.0000000 0.0000000 7.7490000 0.0997400 0.0000000 0.0000000 2.2800000 0.3104920 0.0000000 0.0000000 0.7156000 0.0000000 1.0000000 0.0000000 0.2140000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 2.3140000 1.0000000 0.0000000 0.6450000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 1.4280000 1.0000000 $ FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f] a 9 $ S-TYPE FUNCTIONS 10 4 0 19500.0000000 0.0005070 -0.0001170 0.0000000 0.0000000 2923.0000000 0.0039230 -0.0009120 0.0000000 0.0000000 664.5000000 0.0202000 -0.0047170 0.0000000 0.0000000 187.5000000 0.0790100 -0.0190860 0.0000000 0.0000000 60.6200000 0.2304390 -0.0596550 0.0000000 0.0000000 21.4200000 0.4328720 -0.1400100 0.0000000 0.0000000 7.9500000 0.3499640 -0.1767820 0.0000000 0.0000000 0.8815000 -0.0078920 0.6050430 0.0000000 0.0000000 2.2570000 0.0000000 0.0000000 1.0000000 0.0000000 0.3041000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 43.8800000 0.0166650 0.0000000 0.0000000 9.9260000 0.1044720 0.0000000 0.0000000 2.9300000 0.3172600 0.0000000 0.0000000 0.9132000 0.0000000 1.0000000 0.0000000 0.2672000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 3.1070000 1.0000000 0.0000000 0.8550000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 1.9170000 1.0000000 $ NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f] a 10 $ S-TYPE FUNCTIONS 10 4 0 24350.0000000 0.0005020 -0.0001180 0.0000000 0.0000000 3650.0000000 0.0038810 -0.0009150 0.0000000 0.0000000 829.6000000 0.0199970 -0.0047370 0.0000000 0.0000000 234.0000000 0.0784180 -0.0192330 0.0000000 0.0000000 75.6100000 0.2296760 -0.0603690 0.0000000 0.0000000 26.7300000 0.4327220 -0.1425080 0.0000000 0.0000000 9.9270000 0.3506420 -0.1777100 0.0000000 0.0000000 1.1020000 -0.0076450 0.6058360 0.0000000 0.0000000 2.8360000 0.0000000 0.0000000 1.0000000 0.0000000 0.3782000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 54.7000000 0.0171510 0.0000000 0.0000000 12.4300000 0.1076560 0.0000000 0.0000000 3.6790000 0.3216810 0.0000000 0.0000000 1.1430000 0.0000000 1.0000000 0.0000000 0.3300000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 4.0140000 1.0000000 0.0000000 1.0960000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 2.5440000 1.0000000 $ SODIUM (16s,10p,2d,1f) -> [5s,4p,2d,1f] $ SODIUM (16s,10p,2d,1f) -> [5s,4p,2d,1f] a 11 $ S-TYPE FUNCTIONS 16 5 0 423000.0000000 0.180618D-04 -0.440653D-05 0.663019D-06 0.0000000 0.0000000 63340.0000000 0.140430D-03 -0.343443D-04 0.515769D-05 0.0000000 0.0000000 14410.0000000 0.738438D-03 -0.180114D-03 0.271250D-04 0.0000000 0.0000000 4077.0000000 0.311182D-02 -0.763900D-03 0.114635D-03 0.0000000 0.0000000 1328.0000000 0.112081D-01 -0.275248D-02 0.415118D-03 0.0000000 0.0000000 478.6000000 0.352828D-01 -0.886016D-02 0.132978D-02 0.0000000 0.0000000 186.2000000 0.959897D-01 -0.247939D-01 0.375595D-02 0.0000000 0.0000000 76.9200000 0.213735D+00 -0.605995D-01 0.914025D-02 0.0000000 0.0000000 33.3200000 0.348688D+00 -0.116446D+00 0.179859D-01 0.0000000 0.0000000 15.0000000 0.324566D+00 -0.162437D+00 0.251477D-01 0.0000000 0.0000000 6.8690000 0.112633D+00 -0.438891D-01 0.763522D-02 0.0000000 0.0000000 2.6830000 0.706797D-02 0.337917D+00 -0.614589D-01 0.0000000 0.0000000 1.1090000 0.598010D-03 0.561347D+00 -0.115721D+00 0.0000000 0.0000000 0.0601500 -0.530870D-05 0.406754D-02 0.626406D+00 0.0000000 0.0000000 0.4540000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0238200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 4 0 243.3000000 0.224392D-02 -0.222401D-03 0.0000000 0.0000000 57.3900000 0.173997D-01 -0.174277D-02 0.0000000 0.0000000 18.1000000 0.774125D-01 -0.775456D-02 0.0000000 0.0000000 6.5750000 0.219102D+00 -0.225187D-01 0.0000000 0.0000000 2.5210000 0.378522D+00 -0.384330D-01 0.0000000 0.0000000 0.9607000 0.394902D+00 -0.450177D-01 0.0000000 0.0000000 0.3512000 0.160424D+00 -0.192132D-01 0.0000000 0.0000000 0.0982700 0.233311D-02 0.182697D+00 0.0000000 0.0000000 0.0373400 0.0000000 0.0000000 1.0000000 0.0000000 0.0150000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1367000 1.0000000 0.0000000 0.0636000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.1397000 1.0000000 $ MAGNESIUM (15s,10p,2d,1f) -> [5s,4p,2d,1f] $ MAGNESIUM (15s,10p,2d,1f) -> [5s,4p,2d,1f] a 12 $ S-TYPE FUNCTIONS 15 5 0 164900.0000000 0.729929D-04 -0.184248D-04 0.355176D-05 0.0000000 0.0000000 24710.0000000 0.566652D-03 -0.143500D-03 0.276420D-04 0.0000000 0.0000000 5628.0000000 0.296269D-02 -0.748710D-03 0.144404D-03 0.0000000 0.0000000 1596.0000000 0.122962D-01 -0.314407D-02 0.605744D-03 0.0000000 0.0000000 521.0000000 0.427324D-01 -0.110481D-01 0.213527D-02 0.0000000 0.0000000 188.0000000 0.123013D+00 -0.336058D-01 0.649934D-02 0.0000000 0.0000000 73.0100000 0.274832D+00 -0.825946D-01 0.161446D-01 0.0000000 0.0000000 29.9000000 0.401818D+00 -0.159314D+00 0.315766D-01 0.0000000 0.0000000 12.5400000 0.264697D+00 -0.152888D+00 0.316374D-01 0.0000000 0.0000000 4.3060000 0.332612D-01 0.190849D+00 -0.439140D-01 0.0000000 0.0000000 1.8260000 -0.441335D-02 0.579964D+00 -0.151093D+00 0.0000000 0.0000000 0.7417000 0.206024D-02 0.372029D+00 -0.217668D+00 0.0000000 0.0000000 0.0761200 0.708195D-03 -0.119344D-01 0.547245D+00 0.0000000 0.0000000 0.1457000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0331000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 4 0 316.9000000 0.207532D-02 -0.329727D-03 0.0000000 0.0000000 74.8600000 0.162869D-01 -0.258754D-02 0.0000000 0.0000000 23.7200000 0.738697D-01 -0.119120D-01 0.0000000 0.0000000 8.6690000 0.214297D+00 -0.350227D-01 0.0000000 0.0000000 3.3630000 0.382154D+00 -0.639968D-01 0.0000000 0.0000000 1.3100000 0.398178D+00 -0.704436D-01 0.0000000 0.0000000 0.4911000 0.152878D+00 -0.375836D-01 0.0000000 0.0000000 0.2364000 -0.437540D-02 0.177043D+00 0.0000000 0.0000000 0.0873300 0.0000000 0.0000000 1.0000000 0.0000000 0.0323700 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1260000 1.0000000 0.0000000 0.2940000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.2520000 1.0000000 $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] a 13 $ S-TYPE FUNCTIONS 15 5 0 205500.0000000 0.678836D-04 -0.176377D-04 0.407315D-05 0.0000000 0.0000000 30780.0000000 0.527149D-03 -0.137195D-03 0.316566D-04 0.0000000 0.0000000 7006.0000000 0.276203D-02 -0.718910D-03 0.166116D-03 0.0000000 0.0000000 1985.0000000 0.114728D-01 -0.301146D-02 0.694992D-03 0.0000000 0.0000000 649.1000000 0.398188D-01 -0.106014D-01 0.245511D-02 0.0000000 0.0000000 235.0000000 0.115040D+00 -0.321345D-01 0.744598D-02 0.0000000 0.0000000 91.6200000 0.260887D+00 -0.803156D-01 0.188253D-01 0.0000000 0.0000000 37.6700000 0.396386D+00 -0.156794D+00 0.372772D-01 0.0000000 0.0000000 15.9100000 0.284597D+00 -0.168376D+00 0.419496D-01 0.0000000 0.0000000 5.8500000 0.444583D-01 0.126879D+00 -0.354375D-01 0.0000000 0.0000000 2.5420000 -0.489838D-02 0.561494D+00 -0.175132D+00 0.0000000 0.0000000 1.0570000 0.261253D-02 0.436613D+00 -0.276203D+00 0.0000000 0.0000000 0.1455000 0.722068D-03 -0.114563D-01 0.652809D+00 0.0000000 0.0000000 0.2931000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0565000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 444.4000000 0.162786D-02 -0.286341D-03 0.0000000 0.0000000 105.1000000 0.130687D-01 -0.242308D-02 0.0000000 0.0000000 33.4700000 0.612341D-01 -0.108658D-01 0.0000000 0.0000000 12.3300000 0.187870D+00 -0.364307D-01 0.0000000 0.0000000 4.8690000 0.360452D+00 -0.641074D-01 0.0000000 0.0000000 1.9610000 0.408454D+00 -0.972239D-01 0.0000000 0.0000000 0.1888000 0.976514D-02 0.503448D+00 0.0000000 0.0000000 0.7834000 0.0000000 0.0000000 1.0000000 0.0000000 0.0555700 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1090000 1.0000000 0.0000000 0.3330000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.2440000 1.0000000 $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] a 14 $ S-TYPE FUNCTIONS 15 5 0 254900.0000000 0.625101D-04 -0.166370D-04 0.426257D-05 0.0000000 0.0000000 38190.0000000 0.485553D-03 -0.129310D-03 0.331062D-04 0.0000000 0.0000000 8690.0000000 0.254516D-02 -0.678828D-03 0.174015D-03 0.0000000 0.0000000 2462.0000000 0.105866D-01 -0.284117D-02 0.727574D-03 0.0000000 0.0000000 804.8000000 0.368787D-01 -0.100551D-01 0.258333D-02 0.0000000 0.0000000 291.3000000 0.107479D+00 -0.305774D-01 0.786354D-02 0.0000000 0.0000000 113.6000000 0.247936D+00 -0.777256D-01 0.202155D-01 0.0000000 0.0000000 46.7500000 0.390927D+00 -0.154236D+00 0.407320D-01 0.0000000 0.0000000 19.8200000 0.302026D+00 -0.180368D+00 0.499358D-01 0.0000000 0.0000000 7.7080000 0.559236D-01 0.798218D-01 -0.249396D-01 0.0000000 0.0000000 3.3400000 -0.402406D-02 0.547441D+00 -0.190350D+00 0.0000000 0.0000000 1.4020000 0.258030D-02 0.480119D+00 -0.318350D+00 0.0000000 0.0000000 0.2070000 0.607930D-03 -0.106996D-01 0.681180D+00 0.0000000 0.0000000 0.4387000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0794400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 481.5000000 0.192045D-02 -0.405220D-03 0.0000000 0.0000000 113.9000000 0.153552D-01 -0.335896D-02 0.0000000 0.0000000 36.2300000 0.713991D-01 -0.152860D-01 0.0000000 0.0000000 13.3400000 0.213052D+00 -0.489218D-01 0.0000000 0.0000000 5.2520000 0.390354D+00 -0.855008D-01 0.0000000 0.0000000 2.1200000 0.393721D+00 -0.112137D+00 0.0000000 0.0000000 0.2528000 0.395630D-02 0.551919D+00 0.0000000 0.0000000 0.8561000 0.0000000 0.0000000 1.0000000 0.0000000 0.0788900 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1590000 1.0000000 0.0000000 0.4810000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.3360000 1.0000000 $ PHOSPHOROUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ PHOSPHOROUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] a 15 $ S-TYPE FUNCTIONS 15 5 0 312400.0000000 0.576960D-04 -0.156709D-04 0.430631D-05 0.0000000 0.0000000 46800.0000000 0.448296D-03 -0.121724D-03 0.334194D-04 0.0000000 0.0000000 10650.0000000 0.234939D-02 -0.639672D-03 0.175885D-03 0.0000000 0.0000000 3018.0000000 0.978265D-02 -0.267426D-02 0.734340D-03 0.0000000 0.0000000 986.8000000 0.341467D-01 -0.949831D-02 0.261775D-02 0.0000000 0.0000000 357.4000000 0.100204D+00 -0.289349D-01 0.797852D-02 0.0000000 0.0000000 139.6000000 0.234372D+00 -0.745121D-01 0.207940D-01 0.0000000 0.0000000 57.6300000 0.382434D+00 -0.149938D+00 0.424446D-01 0.0000000 0.0000000 24.6000000 0.318088D+00 -0.189467D+00 0.563436D-01 0.0000000 0.0000000 10.1200000 0.707788D-01 0.363270D-01 -0.127358D-01 0.0000000 0.0000000 4.2830000 -0.181799D-02 0.528816D+00 -0.196495D+00 0.0000000 0.0000000 1.8050000 0.216180D-02 0.519115D+00 -0.353555D+00 0.0000000 0.0000000 0.2782000 0.432297D-03 -0.925695D-02 0.700912D+00 0.0000000 0.0000000 0.6158000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1055000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 504.9000000 0.233728D-02 -0.555236D-03 0.0000000 0.0000000 119.4000000 0.185410D-01 -0.445913D-02 0.0000000 0.0000000 37.9600000 0.849693D-01 -0.206350D-01 0.0000000 0.0000000 13.9500000 0.244615D+00 -0.617694D-01 0.0000000 0.0000000 5.4570000 0.422766D+00 -0.108924D+00 0.0000000 0.0000000 2.1770000 0.368439D+00 -0.105599D+00 0.0000000 0.0000000 0.2877000 -0.379005D-02 0.576981D+00 0.0000000 0.0000000 0.8010000 0.0000000 0.0000000 1.0000000 0.0000000 0.0971400 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.2160000 1.0000000 0.0000000 0.6520000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.4520000 1.0000000 $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] a 16 $ S-TYPE FUNCTIONS 15 5 0 374100.0000000 0.542140D-04 -0.149837D-04 0.435066D-05 0.0000000 0.0000000 56050.0000000 0.420855D-03 -0.116198D-03 0.337140D-04 0.0000000 0.0000000 12760.0000000 0.220698D-02 -0.611583D-03 0.177674D-03 0.0000000 0.0000000 3615.0000000 0.919258D-02 -0.255370D-02 0.741116D-03 0.0000000 0.0000000 1183.0000000 0.321123D-01 -0.908708D-02 0.264591D-02 0.0000000 0.0000000 428.8000000 0.946683D-01 -0.277045D-01 0.807487D-02 0.0000000 0.0000000 167.8000000 0.223630D+00 -0.720020D-01 0.212276D-01 0.0000000 0.0000000 69.4700000 0.374393D+00 -0.146439D+00 0.438323D-01 0.0000000 0.0000000 29.8400000 0.329108D+00 -0.195150D+00 0.612716D-01 0.0000000 0.0000000 12.7200000 0.847038D-01 0.819193D-02 -0.361510D-02 0.0000000 0.0000000 5.2440000 0.440851D-03 0.516601D+00 -0.204510D+00 0.0000000 0.0000000 2.2190000 0.164827D-02 0.542178D+00 -0.381871D+00 0.0000000 0.0000000 0.3490000 0.301306D-03 -0.918072D-02 0.714147D+00 0.0000000 0.0000000 0.7767000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1322000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 574.4000000 0.242264D-02 -0.620102D-03 0.0000000 0.0000000 135.8000000 0.192796D-01 -0.493882D-02 0.0000000 0.0000000 43.1900000 0.885401D-01 -0.232647D-01 0.0000000 0.0000000 15.8700000 0.254654D+00 -0.685195D-01 0.0000000 0.0000000 6.2080000 0.433984D+00 -0.123896D+00 0.0000000 0.0000000 2.4830000 0.354953D+00 -0.969499D-01 0.0000000 0.0000000 0.3229000 -0.502977D-02 0.569394D+00 0.0000000 0.0000000 0.8688000 0.0000000 0.0000000 1.0000000 0.0000000 0.1098000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.2690000 1.0000000 0.0000000 0.8190000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.5570000 1.0000000 $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] a 17 $ S-TYPE FUNCTIONS 15 5 0 456100.0000000 0.492970D-04 -0.138304D-04 0.418546D-05 0.0000000 0.0000000 68330.0000000 0.383029D-03 -0.107279D-03 0.324395D-04 0.0000000 0.0000000 15550.0000000 0.200854D-02 -0.565083D-03 0.171105D-03 0.0000000 0.0000000 4405.0000000 0.838558D-02 -0.236135D-02 0.714176D-03 0.0000000 0.0000000 1439.0000000 0.294703D-01 -0.845886D-02 0.256705D-02 0.0000000 0.0000000 520.4000000 0.878325D-01 -0.259638D-01 0.788552D-02 0.0000000 0.0000000 203.1000000 0.211473D+00 -0.686362D-01 0.210867D-01 0.0000000 0.0000000 83.9600000 0.365364D+00 -0.141874D+00 0.442264D-01 0.0000000 0.0000000 36.2000000 0.340884D+00 -0.199319D+00 0.651670D-01 0.0000000 0.0000000 15.8300000 0.102133D+00 -0.195662D-01 0.603012D-02 0.0000000 0.0000000 6.3340000 0.311675D-02 0.499741D+00 -0.206495D+00 0.0000000 0.0000000 2.6940000 0.105751D-02 0.563736D+00 -0.405871D+00 0.0000000 0.0000000 0.4313000 0.156136D-03 -0.835091D-02 0.725661D+00 0.0000000 0.0000000 0.9768000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1625000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 663.3000000 0.240448D-02 -0.652145D-03 0.0000000 0.0000000 156.8000000 0.192148D-01 -0.519445D-02 0.0000000 0.0000000 49.9800000 0.885097D-01 -0.246938D-01 0.0000000 0.0000000 18.4200000 0.256020D+00 -0.728167D-01 0.0000000 0.0000000 7.2400000 0.436927D+00 -0.134030D+00 0.0000000 0.0000000 2.9220000 0.350334D+00 -0.947742D-01 0.0000000 0.0000000 0.3818000 -0.458423D-02 0.564667D+00 0.0000000 0.0000000 1.0220000 0.0000000 0.0000000 1.0000000 0.0000000 0.1301000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.0460000 1.0000000 0.0000000 0.3440000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.7060000 1.0000000 $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] a 18 $ S-TYPE FUNCTIONS 15 5 0 545000.0000000 0.455828D-04 -0.129551D-04 0.404990D-05 0.0000000 0.0000000 81640.0000000 0.354108D-03 -0.100428D-03 0.313691D-04 0.0000000 0.0000000 18580.0000000 0.185797D-02 -0.529583D-03 0.165646D-03 0.0000000 0.0000000 5261.0000000 0.776851D-02 -0.221396D-02 0.691662D-03 0.0000000 0.0000000 1717.0000000 0.274232D-01 -0.796845D-02 0.249790D-02 0.0000000 0.0000000 619.9000000 0.823836D-01 -0.245803D-01 0.771074D-02 0.0000000 0.0000000 241.6000000 0.201230D+00 -0.657798D-01 0.208714D-01 0.0000000 0.0000000 99.7900000 0.356781D+00 -0.137942D+00 0.443965D-01 0.0000000 0.0000000 43.1500000 0.349563D+00 -0.201630D+00 0.680224D-01 0.0000000 0.0000000 19.1400000 0.118266D+00 -0.412834D-01 0.141350D-01 0.0000000 0.0000000 7.4880000 0.560190D-02 0.484680D+00 -0.207489D+00 0.0000000 0.0000000 3.2050000 0.483473D-03 0.579224D+00 -0.425045D+00 0.0000000 0.0000000 0.5204000 0.292025D-04 -0.727553D-02 0.733627D+00 0.0000000 0.0000000 1.1960000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1954000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 761.8000000 0.236976D-02 -0.667211D-03 0.0000000 0.0000000 180.2000000 0.190199D-01 -0.532717D-02 0.0000000 0.0000000 57.5000000 0.880807D-01 -0.255494D-01 0.0000000 0.0000000 21.2400000 0.256377D+00 -0.757197D-01 0.0000000 0.0000000 8.3880000 0.438711D+00 -0.141133D+00 0.0000000 0.0000000 3.4160000 0.347569D+00 -0.932768D-01 0.0000000 0.0000000 0.4523000 -0.523882D-02 0.562450D+00 0.0000000 0.0000000 1.2060000 0.0000000 0.0000000 1.0000000 0.0000000 0.1545000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.4100000 1.0000000 0.0000000 1.2540000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.8900000 1.0000000 $ CALCIUM (20s,14p,6d,1f) -> [6s,5p,3d,1f] $ CALCIUM (20s,14p,6d,1f) -> [6s,5p,3d,1f] a 20 $ S-TYPE FUNCTIONS 20 6 0 2402654.0000000 0.00000931 -0.00000270 0.00000093 -0.00000022 0.0000000 0.0000000 359789.8000000 0.00007239 -0.00002102 0.00000725 -0.00000173 0.0000000 0.0000000 81878.0900000 0.00038059 -0.00011052 0.00003811 -0.00000910 0.0000000 0.0000000 23190.8900000 0.00160453 -0.00046666 0.00016101 -0.00003844 0.0000000 0.0000000 7565.2120000 0.00580780 -0.00169513 0.00058466 -0.00013965 0.0000000 0.0000000 2730.7020000 0.01859566 -0.00548346 0.00189504 -0.00045251 0.0000000 0.0000000 1064.6400000 0.05287776 -0.01596597 0.00552525 -0.00132038 0.0000000 0.0000000 441.0605000 0.13015149 -0.04151384 0.01447010 -0.00345841 0.0000000 0.0000000 191.7269000 0.25931471 -0.09286387 0.03271581 -0.00783686 0.0000000 0.0000000 86.5377400 0.36149610 -0.16531657 0.06003190 -0.01441517 0.0000000 0.0000000 39.8992400 0.26411160 -0.17664074 0.06701683 -0.01621648 0.0000000 0.0000000 17.6406500 0.05709398 0.06444422 -0.02593660 0.00634420 0.0000000 0.0000000 8.3599900 -0.00182200 0.51087962 -0.26747467 0.06740626 0.0000000 0.0000000 3.9513300 0.00211164 0.49463804 -0.42697256 0.11447396 0.0000000 0.0000000 1.7134000 -0.00097709 0.08750094 0.06796405 -0.02634477 0.0000000 0.0000000 0.8108600 0.00045581 -0.00359101 0.71020539 -0.23369885 0.0000000 0.0000000 0.3602500 -0.00019146 0.00249220 0.44180057 -0.31607538 0.0000000 0.0000000 0.0448400 -0.00007874 0.00064587 -0.01186924 0.56111035 0.0000000 0.0000000 0.0810800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0214300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 14 5 0 4061.2890000 0.00019799 -0.00006455 0.00001336 0.0000000 0.0000000 962.2465000 0.00173208 -0.00056458 0.00011852 0.0000000 0.0000000 312.1686000 0.00953379 -0.00313125 0.00064872 0.0000000 0.0000000 118.7144000 0.03839012 -0.01274086 0.00267993 0.0000000 0.0000000 49.8067000 0.11675881 -0.03991403 0.00828513 0.0000000 0.0000000 22.2599800 0.25626874 -0.09050448 0.01921235 0.0000000 0.0000000 10.2876400 0.37978080 -0.14261898 0.02954984 0.0000000 0.0000000 4.8611540 0.30829326 -0.10980904 0.02431232 0.0000000 0.0000000 2.2487730 0.08592090 0.15162490 -0.04111230 0.0000000 0.0000000 1.0336620 0.00212067 0.46176411 -0.10419758 0.0000000 0.0000000 0.4641320 0.00128880 0.43260031 -0.15036537 0.0000000 0.0000000 0.0673900 0.00014728 0.00252874 0.59861164 0.0000000 0.0000000 0.1987500 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0254200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 16.9462300 0.01547300 0.0000000 0.0000000 4.4721200 0.07887400 0.0000000 0.0000000 1.4380900 0.20878000 0.0000000 0.0000000 0.4669900 0.33021300 0.0000000 0.0000000 0.1415100 0.0000000 1.0000000 0.0000000 0.0416400 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.1509000 1.0000000 $ SCANDIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ SCANDIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 21 $ S-TYPE FUNCTIONS 20 7 0 2715278.0000000 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 -5.962768E-07 0.0000000 406598.4000000 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 -4.822853E-06 0.0000000 92530.0400000 0.0003330384 -0.0001930883 3.738126E-05 -9.008469E-06 -1.522586E-05 -2.395005E-05 0.0000000 26207.9200000 0.001404055 -0.000814687 0.0001578828 -3.799997E-05 -6.684686E-05 -0.0001090335 0.0000000 8549.4290000 0.005081725 -0.002955526 0.0005737686 -0.0001383227 -0.0002313129 -0.0003601944 0.0000000 3085.9750000 0.01626926 -0.009520035 0.001859244 -0.0004473692 -0.0007959729 -0.001311233 0.0000000 1203.1720000 0.04624577 -0.02746858 0.005433182 -0.001310691 -0.002161961 -0.003322435 0.0000000 498.4869000 0.1137223 -0.06991528 0.01425387 -0.00342986 -0.006206459 -0.0103752 0.0000000 216.7360000 0.2257636 -0.1499251 0.03246144 -0.007847579 -0.01261905 -0.01892174 0.0000000 97.8747600 0.3106700 -0.2459153 0.06003454 -0.01447189 -0.02739459 -0.04755287 0.0000000 45.2043300 0.2191906 -0.2401293 0.06916105 -0.01690669 -0.02336516 -0.02931692 0.0000000 20.2118700 0.07215879 0.03567987 -0.02113084 0.005396115 -0.005734627 -0.03090088 0.0000000 9.5747510 0.1187030 0.4915023 -0.2666832 0.06671062 0.1536025 0.3074597 0.0000000 4.5403460 0.1220532 0.4911381 -0.4367591 0.1178356 0.1447100 0.1803100 0.0000000 1.9956870 0.02136795 0.09120633 0.06498243 -0.02738134 0.09359699 0.2358178 0.0000000 0.9422150 -0.0005357246 -0.005356723 0.7009599 -0.2260149 -0.8687730 -2.3885440 0.0000000 0.4178450 0.0002435774 0.0008812836 0.4515562 -0.3073539 0.02114597 2.3294070 0.0000000 0.0957610 -8.796617E-05 -0.0007605536 0.0301191 0.2544054 2.2754980 0.9918252 0.0000000 0.0513510 7.878246E-05 0.0006340116 -0.0132948 0.5981590 -1.1907700 -3.5072400 0.0000000 0.0238780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 10592.1900000 0.0000450 -0.0000150 -0.0000040 0.0000040 0.0000090 0.0000000 2507.5330000 0.0004010 -0.0001310 -0.0000320 0.0000390 0.0000740 0.0000000 814.4571000 0.0023020 -0.0007570 -0.0001850 0.0002210 0.0004790 0.0000000 311.5195000 0.0100370 -0.0033180 -0.0008080 0.0009840 0.0018690 0.0000000 131.9617000 0.0349540 -0.0117060 -0.0028700 0.0034230 0.0074240 0.0000000 59.9871800 0.0979090 -0.0336040 -0.0082070 0.0099930 0.0187630 0.0000000 28.6625000 0.2106800 -0.0748790 -0.0184730 0.0219160 0.0487170 0.0000000 14.1085100 0.3300930 -0.1225480 -0.0301010 0.0370080 0.0654400 0.0000000 7.1037060 0.3310270 -0.1302760 -0.0329430 0.0377940 0.1079480 0.0000000 3.6092000 0.1579600 0.0145960 0.0079580 -0.0043790 -0.0587130 0.0000000 1.7760700 0.0220990 0.3091840 0.0879930 -0.1101640 -0.1703060 0.0000000 0.8547600 -0.0016050 0.4629980 0.1523770 -0.1610170 -0.7549770 0.0000000 0.4022390 -0.0013260 0.3049570 0.0971700 -0.1824820 0.6201170 0.0000000 0.1546650 -0.0002800 0.0508780 -0.2569380 0.3886110 1.1675480 0.0000000 0.0649450 0.0000340 -0.0044930 -0.5878150 0.6911000 -1.0095310 0.0000000 0.0263590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 50.5138000 0.0042660 -0.0043890 0.0058590 0.0000000 14.7405000 0.0277080 -0.0283630 0.0373230 0.0000000 5.1950000 0.1000010 -0.1051370 0.1419240 0.0000000 2.0284600 0.2315810 -0.2348540 0.3068960 0.0000000 0.8040860 0.3460330 -0.3246090 0.3081890 0.0000000 0.3076890 0.3733740 -0.0642890 -0.7607170 0.0000000 0.1113920 0.2642880 0.6017490 -0.2047750 0.0000000 0.0373520 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 0.7267000 1.0000000 0.0000000 0.1665000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.4187000 1.0000000 $ TITANIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ TITANIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 22 $ S-TYPE FUNCTIONS 20 7 0 3014643.0000000 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 -6.302483E-07 0.0000000 451432.9000000 6.267518E-05 -3.600451E-05 7.178974E-06 -1.69486E-06 -3.16108E-06 -5.084585E-06 0.0000000 102733.8000000 0.0003295006 -0.000189342 3.775134E-05 -8.919208E-06 -1.609375E-05 -2.534482E-05 0.0000000 29098.1700000 0.001389203 -0.0007988781 0.0001594532 -3.763633E-05 -7.092947E-05 -0.000114826 0.0000000 9492.3300000 0.005028469 -0.002898698 0.000579515 -0.0001369575 -0.000244271 -0.0003817497 0.0000000 3426.3460000 0.01610419 -0.009339701 0.001878414 -0.0004432894 -0.0008457892 -0.001379645 0.0000000 1335.8960000 0.04581232 -0.02697464 0.005492747 -0.001298868 -0.002282208 -0.003531666 0.0000000 553.5026000 0.1128613 -0.06878913 0.01443297 -0.003406752 -0.006619873 -0.01092225 0.0000000 240.6925000 0.2248193 -0.1481037 0.03296408 -0.007810829 -0.01335024 -0.02029554 0.0000000 108.7293000 0.3114571 -0.2445253 0.06125493 -0.01449245 -0.0295583 -0.05024404 0.0000000 50.2645700 0.2224995 -0.2419916 0.07134113 -0.01708136 -0.02477039 -0.03316309 0.0000000 22.5800400 0.07293128 0.0318379 -0.0197315 0.004897666 -0.008414624 -0.03098063 0.0000000 10.7143200 0.1160683 0.4932686 -0.2741869 0.06753108 0.1693855 0.3244673 0.0000000 5.0935460 0.1194774 0.4939655 -0.4440977 0.1173318 0.1500787 0.2155689 0.0000000 2.2441830 0.02097868 0.09196313 0.07776084 -0.02985025 0.09787777 0.1499616 0.0000000 1.0595700 -0.0005091715 -0.005316992 0.7068444 -0.2277634 -0.9653608 -2.4207410 0.0000000 0.4688490 0.0002217859 0.0008085624 0.4413892 -0.2928115 0.1489721 2.5308740 0.0000000 0.1061430 -7.636896E-05 -0.0006918459 0.02799769 0.2665300 2.1911790 0.3423600 0.0000000 0.0552620 7.719539E-05 0.0006086512 -0.0121079 0.5912406 -1.2433250 -2.7337220 0.0000000 0.0254650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 11912.0300000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000090 0.0000000 2819.9470000 0.0003910 -0.0001310 0.0000310 0.0000390 0.0000730 0.0000000 915.9479000 0.0022480 -0.0007550 0.0001820 0.0002230 0.0004680 0.0000000 350.3842000 0.0098230 -0.0033190 0.0007950 0.0009920 0.0018560 0.0000000 148.4825000 0.0343380 -0.0117500 0.0028330 0.0034760 0.0072930 0.0000000 67.5394400 0.0966660 -0.0339220 0.0081540 0.0101720 0.0188560 0.0000000 32.3033200 0.2094170 -0.0761640 0.0184720 0.0225760 0.0484050 0.0000000 15.9278600 0.3301890 -0.1257020 0.0304000 0.0382380 0.0673780 0.0000000 8.0380350 0.3319360 -0.1330980 0.0330470 0.0393370 0.1045410 0.0000000 4.0939160 0.1584880 0.0174060 -0.0082510 -0.0061060 -0.0537600 0.0000000 2.0223900 0.0223100 0.3151650 -0.0885540 -0.1129620 -0.1917490 0.0000000 0.9761020 -0.0015660 0.4618140 -0.1496120 -0.1681140 -0.6947200 0.0000000 0.4595950 -0.0013240 0.2998560 -0.0942270 -0.1659320 0.5601620 0.0000000 0.1771520 -0.0002710 0.0500000 0.2508460 0.3914030 1.1813360 0.0000000 0.0735170 0.0000320 -0.0042300 0.5866430 0.6818400 -0.9932720 0.0000000 0.0294010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 64.0130000 0.0038870 -0.0039700 0.0064180 0.0000000 18.8179000 0.0263990 -0.0268730 0.0438090 0.0000000 6.7287000 0.0975110 -0.1022750 0.1723250 0.0000000 2.6641300 0.2328480 -0.2377280 0.3753320 0.0000000 1.0786800 0.3531520 -0.3121140 0.2249470 0.0000000 0.4232090 0.3721860 -0.0423780 -0.7919070 0.0000000 0.1559990 0.2476720 0.5886580 -0.1044280 0.0000000 0.0518840 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.2483000 1.0000000 0.0000000 0.2836000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 0.7251000 1.0000000 $ VANADIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ VANADIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 23 $ S-TYPE FUNCTIONS 20 7 0 3321857.0000000 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 -6.539963E-07 0.0000000 497435.6000000 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 -5.267399E-06 0.0000000 113202.7000000 0.0003286553 -0.0001841339 3.811967E-05 -8.831213E-06 -1.65639E-05 -2.632092E-05 0.0000000 32063.3300000 0.001385697 -0.0007769216 0.0001610238 -3.727769E-05 -7.316689E-05 -0.0001188719 0.0000000 10459.6200000 0.005016217 -0.002819505 0.000585221 -0.0001356099 -0.0002512784 -0.0003968552 0.0000000 3775.5060000 0.01606931 -0.009087486 0.001897502 -0.0004392351 -0.0008732657 -0.00142746 0.0000000 1472.0400000 0.04574242 -0.02627134 0.005550909 -0.001286948 -0.002347654 -0.003679181 0.0000000 609.9331000 0.1128544 -0.06712726 0.01460584 -0.003382149 -0.00685315 -0.01130774 0.0000000 265.2634000 0.2254344 -0.1451130 0.03342974 -0.007765646 -0.0137642 -0.02128221 0.0000000 119.8607000 0.3140461 -0.2412483 0.06235722 -0.01447985 -0.03084679 -0.05218271 0.0000000 55.4489100 0.2267819 -0.2416314 0.07312435 -0.01715502 -0.02562208 -0.03599014 0.0000000 24.9837200 0.07334069 0.03067362 -0.01911472 0.004610101 -0.01005123 -0.03088759 0.0000000 11.8805600 0.1102474 0.4970415 -0.2817249 0.06827831 0.1795330 0.3380657 0.0000000 5.6603110 0.1131358 0.4958875 -0.4488151 0.1161368 0.1522400 0.2389559 0.0000000 2.4957030 0.01971295 0.09181868 0.09202696 -0.03277049 0.09483887 0.07609068 0.0000000 1.1778660 -0.0004719088 -0.005392514 0.7110117 -0.2280000 -1.0148760 -2.4081130 0.0000000 0.5200440 0.0001861606 0.000710238 0.4309274 -0.2793991 0.2308810 2.6335920 0.0000000 0.1159650 -6.208598E-05 -0.0006363128 0.02604589 0.2771165 2.1133210 -0.0535851 0.0000000 0.0589380 7.295314E-05 0.0005979932 -0.01101049 0.5852999 -1.2530480 -2.2301350 0.0000000 0.0269460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 13273.2000000 0.0000430 -0.0000150 0.0000040 0.0000040 0.0000090 0.0000000 3142.1260000 0.0003840 -0.0001310 0.0000320 0.0000390 0.0000750 0.0000000 1020.5880000 0.0022100 -0.0007550 0.0001830 0.0002230 0.0004790 0.0000000 390.4407000 0.0096780 -0.0033250 0.0008020 0.0009960 0.0019060 0.0000000 165.5043000 0.0339360 -0.0118110 0.0028620 0.0034980 0.0075120 0.0000000 75.3200600 0.0959170 -0.0342560 0.0082870 0.0102960 0.0195300 0.0000000 36.0550300 0.2088530 -0.0773630 0.0188700 0.0229620 0.0504020 0.0000000 17.8043600 0.3306600 -0.1284560 0.0313070 0.0392080 0.0706850 0.0000000 9.0029290 0.3323120 -0.1350780 0.0336600 0.0399430 0.1087750 0.0000000 4.5945440 0.1581880 0.0208380 -0.0094790 -0.0071210 -0.0585360 0.0000000 2.2767600 0.0222520 0.3204990 -0.0923130 -0.1162250 -0.2154480 0.0000000 1.1011780 -0.0015650 0.4602600 -0.1489890 -0.1694960 -0.6773420 0.0000000 0.5186380 -0.0013530 0.2953460 -0.0836440 -0.1553740 0.5859790 0.0000000 0.2005650 -0.0002650 0.0490460 0.2493390 0.3950220 1.1291080 0.0000000 0.0812910 0.0000290 -0.0038240 0.5805150 0.6789080 -0.9740510 0.0000000 0.0317950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 77.6115000 0.0035950 -0.0038180 0.0060010 0.0000000 22.9159000 0.0252100 -0.0267170 0.0422060 0.0000000 8.2795400 0.0947860 -0.1036900 0.1707510 0.0000000 3.3099300 0.2303630 -0.2476890 0.3855180 0.0000000 1.3586300 0.3528940 -0.3115230 0.2062040 0.0000000 0.5413500 0.3704140 -0.0228270 -0.7786690 0.0000000 0.2023560 0.2457180 0.5697260 -0.1147210 0.0000000 0.0675680 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.7749000 1.0000000 0.0000000 0.4125000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.1368000 1.0000000 $ CHROMIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ CHROMIUM (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 24 $ S-TYPE FUNCTIONS 20 7 0 6177194.0000000 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 -3.669010E-07 0.0000000 924929.5000000 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.61294E-06 -2.768353E-06 0.0000000 210486.5000000 0.0001688416 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 -1.521014E-05 0.0000000 59620.0500000 0.000712852 -0.0003975074 8.389164E-05 -1.891612E-05 3.500645E-05 -6.066288E-05 0.0000000 19450.7600000 0.002589325 -0.001447025 0.0003065706 -6.974344E-05 0.0001435315 -0.0002374959 0.0000000 7022.0560000 0.00837735 -0.004694622 0.0009944107 -0.0002237867 0.0004035896 -0.0007077071 0.0000000 2738.7630000 0.02441725 -0.01382387 0.002961959 -0.0006754503 0.001425177 -0.002334389 0.0000000 1135.8140000 0.06365135 -0.03674643 0.007969473 -0.001789346 0.003114009 -0.005555062 0.0000000 495.0923000 0.1427618 -0.08647185 0.01955017 -0.004477858 0.009814449 -0.01585142 0.0000000 224.7487000 0.2541275 -0.1696735 0.04085035 -0.009140144 0.01474698 -0.02737888 0.0000000 105.3836000 0.3009512 -0.2507089 0.06929003 -0.01610562 0.03911512 -0.06106975 0.0000000 50.1935900 0.1766513 -0.1961156 0.06146984 -0.0133487 0.009170888 -0.02887227 0.0000000 22.2495700 0.06936709 0.1457244 -0.06981302 0.01426027 0.01559878 0.006813714 0.0000000 10.9826500 0.1179579 0.5466706 -0.3517597 0.0893169 -0.2816844 0.4327670 0.0000000 5.3836650 0.08916187 0.3979434 -0.3828629 0.08885279 -0.006895261 0.1968410 0.0000000 2.3436850 0.0110363 0.05277007 0.2676401 -0.06368776 -0.1769781 -0.3764657 0.0000000 1.1052020 -0.0003546048 -0.004374537 0.7175950 -0.2783262 1.4430610 -2.0524730 0.0000000 0.4878480 0.0001057311 0.0003204035 0.3020814 -0.1830071 -1.0293180 2.9757410 0.0000000 0.0895990 1.11464E-05 -5.142077E-05 0.007749514 0.6790937 -1.3076670 -2.2117050 0.0000000 0.0334230 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 14454.2000000 0.0000440 -0.0000150 0.0000040 0.0000040 0.0000100 0.0000000 3421.6760000 0.0003890 -0.0001350 0.0000320 0.0000400 0.0000790 0.0000000 1111.3870000 0.0022410 -0.0007770 0.0001850 0.0002290 0.0005120 0.0000000 425.1918000 0.0098210 -0.0034270 0.0008100 0.0010190 0.0020230 0.0000000 180.2623000 0.0344710 -0.0121890 0.0029060 0.0036020 0.0080550 0.0000000 82.0611700 0.0974600 -0.0353880 0.0083910 0.0105500 0.0207720 0.0000000 39.2972600 0.2119850 -0.0799150 0.0191930 0.0237020 0.0542240 0.0000000 19.4195900 0.3339900 -0.1323350 0.0315640 0.0399880 0.0746850 0.0000000 9.8288990 0.3301370 -0.1354010 0.0334170 0.0404370 0.1159890 0.0000000 5.0168100 0.1522270 0.0320080 -0.0129070 -0.0120740 -0.0765840 0.0000000 2.4870910 0.0204250 0.3338490 -0.0936590 -0.1189390 -0.2439310 0.0000000 1.1987800 -0.0013600 0.4617730 -0.1499770 -0.1781000 -0.6801810 0.0000000 0.5586950 -0.0011950 0.2812900 -0.0672340 -0.1238650 0.7336640 0.0000000 0.2089240 -0.0001970 0.0418430 0.2707590 0.4297220 0.9991200 0.0000000 0.0846080 0.0000230 -0.0040020 0.5758070 0.6507860 -1.0170810 0.0000000 0.0332580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 88.5768000 0.0036210 -0.0041220 0.0059540 0.0000000 26.2045000 0.0257660 -0.0293070 0.0425320 0.0000000 9.5174700 0.0975560 -0.1150620 0.1745110 0.0000000 3.8224800 0.2363120 -0.2730680 0.3939000 0.0000000 1.5751200 0.3582860 -0.3144230 0.1492790 0.0000000 0.6289280 0.3685430 0.0420970 -0.8102450 0.0000000 0.2344240 0.2354940 0.5914030 0.0109110 0.0000000 0.0768150 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.2510000 1.0000000 0.0000000 0.5315000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.4459000 1.0000000 $ MANGANESE (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ MANGANESE (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 25 $ S-TYPE FUNCTIONS 20 7 0 3960805.0000000 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 -6.805493E-07 0.0000000 593115.5000000 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 -5.460516E-06 0.0000000 134976.8000000 0.0003369253 -0.0001609626 3.869935E-05 -8.570592E-06 -1.667433E-05 -2.743893E-05 0.0000000 38230.6700000 0.001420648 -0.0006792348 0.000163511 -3.619272E-05 -7.369999E-05 -0.0001230291 0.0000000 12471.5400000 0.005143683 -0.002466182 0.0005941775 -0.0001316146 -0.0002529495 -0.0004146269 0.0000000 4501.7430000 0.01648569 -0.007957629 0.001927737 -0.000426681 -0.0008801425 -0.001475151 0.0000000 1755.2120000 0.0469856 -0.02307248 0.005641731 -0.00125027 -0.002365482 -0.00385914 0.0000000 727.3039000 0.1162437 -0.05932956 0.01487848 -0.003294665 -0.006926354 -0.01168405 0.0000000 316.3678000 0.2335277 -0.1299451 0.03414783 -0.00758186 -0.01393851 -0.02257185 0.0000000 143.0098000 0.3292837 -0.2212352 0.06405794 -0.01422864 -0.0314384 -0.05399759 0.0000000 66.2180500 0.2440304 -0.2292550 0.07557659 -0.01693796 -0.02625749 -0.04032351 0.0000000 29.9189600 0.07219806 0.03580733 -0.0194607 0.004454298 -0.01048313 -0.02742526 0.0000000 14.3031800 0.07687806 0.5107602 -0.2957874 0.06867042 0.1856472 0.3485593 0.0000000 6.8394510 0.07852235 0.5008307 -0.4521170 0.1113335 0.1524839 0.2757818 0.0000000 3.0123740 0.01294109 0.0901183 0.1224531 -0.0390082 0.07411368 -0.05499812 0.0000000 1.4188080 -0.0003784873 -0.006909909 0.7169756 -0.2215755 -1.0180970 -2.2925450 0.0000000 0.6236240 -2.503203E-05 -0.0001912925 0.4092712 -0.2544359 0.2980372 2.6356440 0.0000000 0.1340980 -2.421517E-05 -0.0006032312 0.02221969 0.2865866 1.9719890 -0.3379113 0.0000000 0.0655480 3.462071E-05 0.0005621608 -0.009011202 0.5755741 -1.1792530 -1.7896070 0.0000000 0.0295840 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 16205.8600000 0.0000420 -0.0000150 0.0000030 0.0000040 0.0000100 0.0000000 3836.2740000 0.0003730 -0.0001290 0.0000300 0.0000400 0.0000810 0.0000000 1246.0480000 0.0021490 -0.0007480 0.0001720 0.0002260 0.0005120 0.0000000 476.7535000 0.0094450 -0.0033080 0.0007620 0.0010130 0.0020710 0.0000000 202.1895000 0.0332970 -0.0118110 0.0027260 0.0035750 0.0081110 0.0000000 92.0948700 0.0947590 -0.0345330 0.0079760 0.0106120 0.0215570 0.0000000 44.1472000 0.2081440 -0.0787850 0.0182870 0.0239020 0.0553160 0.0000000 21.8546800 0.3318050 -0.1321830 0.0307760 0.0412790 0.0802630 0.0000000 11.0859600 0.3331750 -0.1371950 0.0323730 0.0414750 0.1177300 0.0000000 5.6741080 0.1576010 0.0270750 -0.0099780 -0.0094580 -0.0650690 0.0000000 2.8231700 0.0214450 0.3288910 -0.0905290 -0.1236950 -0.2829140 0.0000000 1.3686210 -0.0025580 0.4572800 -0.1380040 -0.1743920 -0.6491660 0.0000000 0.6444310 -0.0020270 0.2889080 -0.0779650 -0.1291700 0.6925670 0.0000000 0.2483820 -0.0003600 0.0474330 0.2295600 0.4003480 0.9789900 0.0000000 0.0972550 0.0000340 -0.0035220 0.5761220 0.6696460 -0.9213570 0.0000000 0.0366330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 100.6630000 0.0035790 -0.0034540 0.0056850 0.0000000 29.8336000 0.0258270 -0.0249250 0.0411710 0.0000000 10.8894000 0.0985590 -0.0976350 0.1693220 0.0000000 4.3935800 0.2383270 -0.2366920 0.3859120 0.0000000 1.8178200 0.3587070 -0.2923500 0.1869090 0.0000000 0.7278270 0.3650920 -0.0049730 -0.6781130 0.0000000 0.2712950 0.2337380 0.5065880 -0.2582600 0.0000000 0.0883090 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.7382000 1.0000000 0.0000000 0.6543000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 1.7335000 1.0000000 $ IRON (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ IRON (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 26 $ S-TYPE FUNCTIONS 20 7 0 4316265.0000000 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 -6.966042E-07 0.0000000 646342.4000000 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 -5.568036E-06 0.0000000 147089.7000000 0.0003290239 -0.0001699525 3.898393E-05 -8.438437E-06 -1.623079E-05 -2.813684E-05 0.0000000 41661.5200000 0.001387355 -0.0007171369 0.0001647152 -3.563151E-05 -7.15792E-05 -0.0001252418 0.0000000 13590.7700000 0.005023256 -0.002603625 0.000598598 -0.0001295998 -0.0002463958 -0.0004260787 0.0000000 4905.7500000 0.0161014 -0.008399109 0.00194239 -0.0004201534 -0.0008544907 -0.00149906 0.0000000 1912.7460000 0.04590034 -0.02434109 0.005687237 -0.001231954 -0.002307593 -0.003979103 0.0000000 792.6043000 0.1136154 -0.06251948 0.01501329 -0.003248922 -0.006728292 -0.01185686 0.0000000 344.8065000 0.2283869 -0.1365929 0.03452455 -0.007493717 -0.01366165 -0.02346734 0.0000000 155.8999000 0.3221159 -0.2312707 0.0649582 -0.01410102 -0.0306224 -0.05467736 0.0000000 72.2309100 0.2383661 -0.2383734 0.07716194 -0.0169160 -0.02631137 -0.0439382 0.0000000 32.7250600 0.07404667 0.03123837 -0.01873411 0.004218996 -0.009760183 -0.02376103 0.0000000 15.6676200 0.09214197 0.5086818 -0.3009185 0.0683381 0.1801906 0.3435928 0.0000000 7.5034830 0.0933979 0.4987695 -0.4554661 0.1098201 0.1529634 0.3192960 0.0000000 3.3122230 0.01573965 0.09033552 0.1286463 -0.04009005 0.05505413 -0.1343207 0.0000000 1.5584710 -0.0004186682 -0.006005337 0.7183316 -0.2174739 -0.9551364 -2.2210200 0.0000000 0.6839140 5.376318E-05 0.0002312454 0.4051743 -0.2465135 0.2586813 2.5711420 0.0000000 0.1467570 -3.816654E-05 -0.000564368 0.02168227 0.2731435 1.8340490 -0.2292404 0.0000000 0.0705830 4.319603E-05 0.000499226 -0.008343566 0.5748321 -0.9333240 -1.8324520 0.0000000 0.0314490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 17745.6900000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000110 0.0000000 4200.7210000 0.0003690 -0.0001300 0.0000290 0.0000420 0.0000870 0.0000000 1364.4290000 0.0021290 -0.0007510 0.0001650 0.0002410 0.0005410 0.0000000 522.0806000 0.0093690 -0.0033290 0.0007340 0.0010850 0.0022260 0.0000000 221.4595000 0.0330970 -0.0119120 0.0026260 0.0038310 0.0085930 0.0000000 100.9096000 0.0944310 -0.0349330 0.0077250 0.0114230 0.0233390 0.0000000 48.4011500 0.2080770 -0.0799890 0.0177330 0.0257920 0.0588440 0.0000000 23.9853600 0.3323330 -0.1346360 0.0300550 0.0448180 0.0882890 0.0000000 12.1825000 0.3329870 -0.1385980 0.0310940 0.0445980 0.1231920 0.0000000 6.2422980 0.1568430 0.0302780 -0.0100480 -0.0111770 -0.0631860 0.0000000 3.1109440 0.0215490 0.3332160 -0.0883060 -0.1381340 -0.3549020 0.0000000 1.5099580 -0.0020950 0.4561530 -0.1298240 -0.1882850 -0.6197080 0.0000000 0.7108450 -0.0017390 0.2850510 -0.0769370 -0.1073990 0.8129860 0.0000000 0.2731900 -0.0003000 0.0461440 0.2126610 0.4448630 0.8191180 0.0000000 0.1042330 0.0000290 -0.0032490 0.5730610 0.6402390 -0.9017050 0.0000000 0.0382910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 113.3440000 0.0035300 -0.0038900 0.0056950 0.0000000 33.6414000 0.0257840 -0.0284420 0.0420010 0.0000000 12.3310000 0.0991190 -0.1124290 0.1735400 0.0000000 4.9947800 0.2390730 -0.2742570 0.4101570 0.0000000 2.0728000 0.3571990 -0.3155460 0.1132520 0.0000000 0.8307530 0.3621880 0.0571090 -0.7696800 0.0000000 0.3091780 0.2364610 0.5636040 -0.0316430 0.0000000 0.1001300 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 3.2758000 1.0000000 0.0000000 0.7920000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 2.0897000 1.0000000 $ COBALT (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ COBALT (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 27 $ S-TYPE FUNCTIONS 20 7 0 4675675.0000000 7.979026E-06 -4.20024E-06 9.592692E-07 -2.02884E-07 -3.863053E-07 -7.174687E-07 0.0000000 700161.5000000 6.204071E-05 -3.265831E-05 7.461851E-06 -1.57758E-06 -3.068788E-06 -5.722157E-06 0.0000000 159337.3000000 0.0003261735 -0.0001717644 3.923137E-05 -8.298813E-06 -1.564826E-05 -2.90097E-05 0.0000000 45130.4600000 0.00137536 -0.0007247853 0.0001657706 -3.504154E-05 -6.883588E-05 -0.0001285845 0.0000000 14722.3800000 0.004979997 -0.002631462 0.0006024335 -0.0001274655 -0.0002377367 -0.0004398434 0.0000000 5314.2220000 0.01596434 -0.008489272 0.001955217 -0.0004132695 -0.0008213173 -0.001537586 0.0000000 2072.0180000 0.04552086 -0.02460619 0.005726326 -0.001212261 -0.00222963 -0.004116022 0.0000000 858.6188000 0.1127385 -0.06322059 0.01512984 -0.003199318 -0.006467841 -0.01215514 0.0000000 373.5497000 0.2268262 -0.1381957 0.03483973 -0.007390972 -0.01325463 -0.02440441 0.0000000 168.9229000 0.3203074 -0.2340680 0.06570351 -0.01393649 -0.02946686 -0.05601976 0.0000000 78.2963900 0.2374021 -0.2415002 0.07831503 -0.01678575 -0.02599066 -0.04689449 0.0000000 35.5212300 0.07477686 0.03035312 -0.01877037 0.004149856 -0.008499807 -0.02168828 0.0000000 17.0414400 0.09581872 0.5101341 -0.3062663 0.06797646 0.1727316 0.3477789 0.0000000 8.1730000 0.09649911 0.4974939 -0.4566429 0.1075807 0.1512189 0.3500597 0.0000000 3.6103180 0.01623362 0.08970746 0.1378169 -0.04166022 0.03554509 -0.2048551 0.0000000 1.6970470 -0.0004535497 -0.005941034 0.7193676 -0.2128044 -0.8829353 -2.1632110 0.0000000 0.7435320 5.113519E-05 0.0002175362 0.3992579 -0.2381360 0.2143530 2.5240910 0.0000000 0.1583440 -4.174508E-05 -0.0005480155 0.02079933 0.2650788 1.7118650 -0.1590011 0.0000000 0.0750360 4.027577E-05 0.0004525804 -0.007820663 0.5722774 -0.7140037 -1.8252670 0.0000000 0.0330910 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 19267.7800000 0.0000410 -0.0000150 -0.0000030 0.0000050 0.0000110 0.0000000 4560.9860000 0.0003690 -0.0001310 -0.0000290 0.0000450 0.0000920 0.0000000 1481.4360000 0.0021280 -0.0007580 -0.0001670 0.0002550 0.0005630 0.0000000 566.8671000 0.0093720 -0.0033630 -0.0007420 0.0011440 0.0023540 0.0000000 240.4910000 0.0331550 -0.0120540 -0.0026620 0.0040610 0.0089760 0.0000000 109.6105000 0.0947520 -0.0354240 -0.0078410 0.0120950 0.0248100 0.0000000 52.5949100 0.2090930 -0.0812870 -0.0180510 0.0274760 0.0615800 0.0000000 26.0836100 0.3337220 -0.1369080 -0.0305800 0.0475570 0.0947770 0.0000000 13.2614300 0.3322080 -0.1390190 -0.0313120 0.0473020 0.1266930 0.0000000 6.7997780 0.1546130 0.0354680 0.0113110 -0.0144180 -0.0637540 0.0000000 3.3934140 0.0209020 0.3384980 0.0899900 -0.1500620 -0.4185660 0.0000000 1.6487660 -0.0020240 0.4544330 0.1307330 -0.1990920 -0.5678650 0.0000000 0.7762820 -0.0016970 0.2797930 0.0718080 -0.0797830 0.8754060 0.0000000 0.2980030 -0.0002800 0.0447760 -0.2216580 0.4590350 0.7182630 0.0000000 0.1136180 0.0000260 -0.0031510 -0.5710250 0.6174950 -0.8747220 0.0000000 0.0416240 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 126.2640000 0.0035100 -0.0040670 0.0054700 0.0000000 37.5226000 0.0258840 -0.0300530 0.0408130 0.0000000 13.8021000 0.1000580 -0.1196200 0.1689780 0.0000000 5.6092700 0.2405470 -0.2915130 0.4093590 0.0000000 2.3336900 0.3568430 -0.3180480 0.0863160 0.0000000 0.9364150 0.3595790 0.0916980 -0.7690080 0.0000000 0.3482370 0.2366290 0.5608230 0.0033550 0.0000000 0.1123530 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 3.8137000 1.0000000 0.0000000 0.9309000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 2.4709000 1.0000000 $ NICKEL (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ NICKEL (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 28 $ S-TYPE FUNCTIONS 20 7 0 5045991.0000000 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 -7.303633E-07 0.0000000 755614.2000000 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 -5.802013E-06 0.0000000 171956.8000000 0.00033558 -0.0001495928 3.923843E-05 -8.237182E-06 -1.590447E-05 -2.958547E-05 0.0000000 48704.7900000 0.001415075 -0.0006313009 0.0001657868 -3.478105E-05 -6.981394E-05 -0.0001301499 0.0000000 15888.4100000 0.005124444 -0.002293052 0.0006025905 -0.0001265265 -0.0002417848 -0.0004495332 0.0000000 5735.1230000 0.01643256 -0.007405123 0.001955662 -0.0004102589 -0.0008326195 -0.001553314 0.0000000 2236.1370000 0.04689398 -0.02152032 0.005730391 -0.001203834 -0.002270294 -0.004219884 0.0000000 926.6468000 0.1163534 -0.05560974 0.01514756 -0.003179062 -0.006557427 -0.01225419 0.0000000 403.1743000 0.2350511 -0.1230176 0.03493499 -0.007353828 -0.01354288 -0.02519707 0.0000000 182.3476000 0.3350184 -0.2130104 0.06598072 -0.01389022 -0.02989768 -0.05621717 0.0000000 84.5488500 0.2534779 -0.2265837 0.07893083 -0.01677875 -0.02693106 -0.05022229 0.0000000 38.3963400 0.07300901 0.03546796 -0.01906249 0.004163378 -0.007827693 -0.01677412 0.0000000 18.4585900 0.06184244 0.5181697 -0.3095921 0.06814703 0.1741667 0.3388021 0.0000000 8.8635480 0.06302956 0.5025630 -0.4558610 0.1061029 0.1595468 0.3984975 0.0000000 3.9162270 0.01008063 0.08955674 0.1482931 -0.0433998 0.0199555 -0.3032053 0.0000000 1.8388700 -0.0002244528 -0.007031311 0.7134039 -0.2094950 -0.8897000 -2.0796190 0.0000000 0.8043620 -5.932767E-05 -0.0004339167 0.3976063 -0.2310271 0.2486892 2.5005420 0.0000000 0.1697970 -1.158562E-05 -0.0005831711 0.02295523 0.2590532 1.6130120 -0.2169002 0.0000000 0.0793060 8.115109E-06 0.0004228788 -0.009151758 0.5691426 -0.5990277 -1.7091780 0.0000000 0.0346770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 21027.9200000 0.0000410 -0.0000150 0.0000030 0.0000060 0.0000110 0.0000000 4977.5600000 0.0003630 -0.0001290 0.0000260 0.0000530 0.0000950 0.0000000 1616.7400000 0.0020970 -0.0007490 0.0001520 0.0003050 0.0005800 0.0000000 618.6718000 0.0092500 -0.0033280 0.0006780 0.0013640 0.0024510 0.0000000 262.5183000 0.0327960 -0.0119470 0.0024270 0.0048760 0.0092820 0.0000000 119.6907000 0.0940040 -0.0352420 0.0072010 0.0145030 0.0260090 0.0000000 57.4658500 0.2082800 -0.0812040 0.0165780 0.0332960 0.0640960 0.0000000 28.5282900 0.3336540 -0.1374930 0.0283920 0.0574820 0.1007100 0.0000000 14.5214800 0.3329040 -0.1392260 0.0285990 0.0587020 0.1325390 0.0000000 7.4538500 0.1553720 0.0360160 -0.0101320 -0.0199040 -0.0650890 0.0000000 3.7235530 0.0208590 0.3391280 -0.0829120 -0.1946950 -0.4897560 0.0000000 1.8098130 -0.0024400 0.4504720 -0.1159980 -0.2396130 -0.4984550 0.0000000 0.8513360 -0.0019980 0.2817830 -0.0727950 -0.0022320 0.9663570 0.0000000 0.3248140 -0.0003380 0.0478980 0.1956400 0.5214350 0.5283790 0.0000000 0.1195220 0.0000350 -0.0029870 0.5670990 0.5455400 -0.8676760 0.0000000 0.0423660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 140.2527000 0.0033760 -0.0034950 0.0050520 0.0000000 41.7261000 0.0251410 -0.0260150 0.0380870 0.0000000 15.3981000 0.0977460 -0.1038760 0.1561130 0.0000000 6.2771000 0.2347090 -0.2520700 0.3861560 0.0000000 2.6185000 0.3469450 -0.2945800 0.1756050 0.0000000 1.0526000 0.3510680 0.0011520 -0.6268070 0.0000000 0.3916000 0.2502550 0.4385890 -0.3427750 0.0000000 0.1262000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 4.5046000 1.0000000 0.0000000 1.1286000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 2.9771000 1.0000000 $ COPPER (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ COPPER (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 29 $ S-TYPE FUNCTIONS 20 7 0 5430321.0000000 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 -7.508267E-07 0.0000000 813166.5000000 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 -5.972018E-06 0.0000000 185054.4000000 0.0003188964 -0.0001801238 3.968892E-05 -8.014808E-06 -1.432517E-05 -3.039682E-05 0.0000000 52414.6600000 0.001344687 -0.0007600455 0.00016772 -3.383992E-05 -6.270946E-05 -0.0001340405 0.0000000 17098.6800000 0.00486905 -0.002759348 0.0006095101 -0.0001231191 -0.000217949 -0.0004615778 0.0000000 6171.9940000 0.01561013 -0.00890097 0.001978846 -0.0003992085 -0.0007474316 -0.001601064 0.0000000 2406.4810000 0.04452077 -0.02579378 0.005798049 -0.0011719 -0.002049271 -0.004330942 0.0000000 997.2584000 0.1103111 -0.06623861 0.01534158 -0.003096141 -0.005885203 -0.01265434 0.0000000 433.9289000 0.2220342 -0.1445927 0.03540484 -0.007171993 -0.01226885 -0.02586864 0.0000000 196.2869000 0.3133739 -0.2440110 0.06702098 -0.01356621 -0.02683147 -0.05835428 0.0000000 91.0428000 0.2315121 -0.2504837 0.08026945 -0.01643989 -0.02479261 -0.05132322 0.0000000 41.3842500 0.0764092 0.02852577 -0.01927231 0.004107628 -0.005984746 -0.01908953 0.0000000 19.9327800 0.1103818 0.5115874 -0.3160129 0.06693964 0.1557124 0.3586116 0.0000000 9.5818910 0.1094372 0.4928061 -0.4573162 0.1028221 0.1436683 0.3885818 0.0000000 4.2345160 0.01836311 0.08788437 0.1550841 -0.04422945 0.008374103 -0.3057106 0.0000000 1.9858140 -0.0006043084 -0.005820281 0.7202872 -0.2031191 -0.7460711 -2.0698960 0.0000000 0.8670830 5.092245E-05 0.0002013508 0.3885122 -0.2230022 0.1244367 2.4317740 0.0000000 0.1813390 -5.54073E-05 -0.0005182553 0.01924326 0.2517975 1.5101100 -0.02121974 0.0000000 0.0836570 3.969482E-05 0.0003731503 -0.007103807 0.5650091 -0.3477122 -1.8202510 0.0000000 0.0362670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 22760.5700000 0.0000400 -0.0000150 0.0000030 0.0000050 0.0000110 0.0000000 5387.6790000 0.0003610 -0.0001310 0.0000250 0.0000490 0.0000960 0.0000000 1749.9450000 0.0020830 -0.0007550 0.0001470 0.0002780 0.0005900 0.0000000 669.6653000 0.0091970 -0.0033590 0.0006560 0.0012530 0.0024840 0.0000000 284.1948000 0.0326600 -0.0120810 0.0023510 0.0044470 0.0094630 0.0000000 129.6077000 0.0937950 -0.0357030 0.0070040 0.0133700 0.0264530 0.0000000 62.2541500 0.2082740 -0.0825020 0.0161310 0.0304690 0.0656890 0.0000000 30.9296400 0.3339930 -0.1398900 0.0277700 0.0534470 0.1027320 0.0000000 15.7582700 0.3324930 -0.1407290 0.0275670 0.0526390 0.1370410 0.0000000 8.0942110 0.1547280 0.0387660 -0.0101150 -0.0168810 -0.0709610 0.0000000 4.0469210 0.0212710 0.3426950 -0.0810090 -0.1794480 -0.5047080 0.0000000 1.9678690 -0.0016900 0.4523100 -0.1104090 -0.2095880 -0.4780560 0.0000000 0.9252950 -0.0015160 0.2770540 -0.0717320 -0.0396330 0.9428920 0.0000000 0.3529920 -0.0002420 0.0438850 0.1879300 0.5021300 0.5446990 0.0000000 0.1273070 0.0000230 -0.0028020 0.5646290 0.5811110 -0.8327660 0.0000000 0.0443560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 173.8970000 0.0027000 -0.0033630 0.0041330 0.0000000 51.8869000 0.0209090 -0.0260790 0.0330850 0.0000000 19.3419000 0.0844080 -0.1082310 0.1383360 0.0000000 7.9757200 0.2139990 -0.2822170 0.3901660 0.0000000 3.3982300 0.3359800 -0.3471900 0.1698420 0.0000000 1.4093200 0.3573010 0.0267110 -0.6830180 0.0000000 0.5488580 0.2645780 0.4920470 -0.2657970 0.0000000 0.1901990 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 5.0821000 1.0000000 0.0000000 1.2797000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 3.4835000 1.0000000 $ ZINC (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] $ ZINC (20s,16p,8d,2f,1g) -> [7s,6p,4d,2f,1g] a 30 $ S-TYPE FUNCTIONS 20 7 0 5820021.0000000 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.43591E-07 8.040791E-07 0.0000000 871523.4000000 6.64741E-05 -2.05272E-05 7.754163E-06 1.552973E-06 -4.336894E-06 6.282936E-06 0.0000000 198335.0000000 0.0003494962 -0.0001079859 4.076019E-05 8.161259E-06 -2.197572E-05 3.281868E-05 0.0000000 56176.3100000 0.001473832 -0.0004558577 0.0001722811 3.450747E-05 -9.747392E-05 0.0001398858 0.0000000 18325.8200000 0.00533833 -0.001657758 0.000625937 0.0001253275 -0.0003331615 0.0005029836 0.0000000 6614.9550000 0.01712708 -0.005368492 0.002032855 0.000407299 -0.001166192 0.001655419 0.0000000 2579.1990000 0.04894085 -0.01571249 0.005954646 0.001192734 -0.003119308 0.004778677 0.0000000 1068.8490000 0.1217934 -0.04122558 0.0157664 0.00316314 -0.009239504 0.01292479 0.0000000 465.1045000 0.2476589 -0.09406459 0.03637638 0.007303942 -0.01855471 0.02925831 0.0000000 210.4130000 0.3582431 -0.1719954 0.06892343 0.01391279 -0.04281189 0.05791816 0.0000000 97.6162900 0.2798174 -0.1958523 0.08238093 0.0167062 -0.03571095 0.06640681 0.0000000 44.3802000 0.06857491 0.04532907 -0.0201136 -0.004035586 -0.0163835 -0.007388966 0.0000000 21.4230800 -0.001311092 0.5244442 -0.3252526 -0.06968861 0.2644664 -0.3329989 0.0000000 10.3089100 0.001914001 0.5006142 -0.4602899 -0.1030105 0.2086588 -0.5917865 0.0000000 4.5536450 -0.000875922 0.08945527 0.1635546 0.04471442 -0.01774382 0.9011406 0.0000000 2.1328210 0.0003740096 -0.002146262 0.7297118 0.2150027 -1.3538730 1.5859510 0.0000000 0.9296970 -0.0001401399 0.002112113 0.3769751 0.2220163 0.8182926 -2.7880080 0.0000000 0.1921470 4.757132E-05 -0.000413398 0.01433224 -0.3114776 1.6950360 2.0718840 0.0000000 0.0875950 -3.642711E-05 0.0003209752 -0.00667121 -0.5693429 -1.3886560 -0.6012025 0.0000000 0.0377020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 16 6 0 24411.9800000 0.0000410 -0.0000150 0.0000030 0.0000050 0.0000120 0.0000000 5778.5180000 0.0003610 -0.0001350 0.0000250 0.0000420 0.0000960 0.0000000 1876.8620000 0.0020880 -0.0007820 0.0001440 0.0002380 0.0005940 0.0000000 718.2361000 0.0092210 -0.0034780 0.0006450 0.0010880 0.0024840 0.0000000 304.8327000 0.0327730 -0.0125200 0.0023110 0.0038210 0.0095370 0.0000000 139.0453000 0.0941790 -0.0370160 0.0068980 0.0116440 0.0264790 0.0000000 66.8041700 0.2091320 -0.0855590 0.0158820 0.0261670 0.0663660 0.0000000 33.2069900 0.3345690 -0.1447180 0.0273500 0.0467500 0.1024580 0.0000000 16.9281600 0.3303590 -0.1434420 0.0266210 0.0433090 0.1386830 0.0000000 8.6962290 0.1523470 0.0435950 -0.0108580 -0.0134290 -0.0801400 0.0000000 4.3505100 0.0229840 0.3488880 -0.0798530 -0.1538970 -0.4960690 0.0000000 2.1165230 0.0016070 0.4538650 -0.1061270 -0.1674130 -0.4635100 0.0000000 0.9953870 0.0004680 0.2685940 -0.0688830 -0.0849950 0.8745310 0.0000000 0.3781120 0.0000660 0.0388680 0.1843850 0.4508130 0.6297900 0.0000000 0.1345790 -0.0000020 -0.0024920 0.5617880 0.6408690 -0.8116860 0.0000000 0.0462820 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 8 4 0 205.6177000 0.0023420 0.0032790 0.0037400 0.0000000 61.4498100 0.0186060 0.0261760 0.0318250 0.0000000 23.0568900 0.0771020 0.1113670 0.1322290 0.0000000 9.5777390 0.2020260 0.3045810 0.4245500 0.0000000 4.1337340 0.3294540 0.3862990 0.1203700 0.0000000 1.7475180 0.3609760 -0.0583750 -0.7626610 0.0000000 0.6995600 0.2716570 -0.5388760 -0.1128230 0.0000000 0.2516080 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 5.7922000 1.0000000 0.0000000 1.4851000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 1 1 0 4.1144000 1.0000000 $ GALLIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ GALLIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] a 31 $ S-TYPE FUNCTIONS 20 6 0 6558157.3000000 0.0000080 -0.0000025 0.0000009 0.0000002 0.0000000 0.0000000 982025.3400000 0.0000622 -0.0000193 0.0000074 0.0000017 0.0000000 0.0000000 223467.6900000 0.0003270 -0.0001014 0.0000387 0.0000090 0.0000000 0.0000000 63288.2910000 0.0013794 -0.0004281 0.0001633 0.0000380 0.0000000 0.0000000 20642.9400000 0.0049993 -0.0015582 0.0005944 0.0001382 0.0000000 0.0000000 7450.5224000 0.0160605 -0.0050469 0.0019292 0.0004489 0.0000000 0.0000000 2905.0744000 0.0460124 -0.0148056 0.0056689 0.0013188 0.0000000 0.0000000 1204.2100000 0.1152224 -0.0389482 0.0150282 0.0035016 0.0000000 0.0000000 524.3045400 0.2373921 -0.0896832 0.0350222 0.0081673 0.0000000 0.0000000 237.4656300 0.3531989 -0.1664076 0.0671135 0.0157338 0.0000000 0.0000000 110.5786600 0.2915500 -0.2004010 0.0850156 0.0200284 0.0000000 0.0000000 51.3746240 0.0812129 0.0114943 -0.0047212 -0.0010136 0.0000000 0.0000000 24.4408460 0.0007655 0.4958134 -0.3016737 -0.0750162 0.0000000 0.0000000 11.7685910 0.0016124 0.5295550 -0.4825489 -0.1257980 0.0000000 0.0000000 5.3421190 -0.0007530 0.1110185 0.0891695 0.0300857 0.0000000 0.0000000 2.4950360 0.0003134 -0.0007000 0.7287830 0.2488169 0.0000000 0.0000000 1.0987730 -0.0001306 0.0022283 0.4288542 0.2843706 0.0000000 0.0000000 0.2601800 0.0000513 -0.0005014 0.0207249 -0.3110594 0.0000000 0.0000000 0.1270790 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0544080 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 5 0 8050.1674000 0.0003169 -0.0001203 0.0000200 0.0000000 0.0000000 1907.5361000 0.0027648 -0.0010492 0.0001689 0.0000000 0.0000000 618.6274600 0.0151204 -0.0058102 0.0009668 0.0000000 0.0000000 235.3241700 0.0599583 -0.0234345 0.0037797 0.0000000 0.0000000 98.8996460 0.1733120 -0.0708270 0.0119082 0.0000000 0.0000000 44.2482150 0.3410820 -0.1465511 0.0235693 0.0000000 0.0000000 20.6174290 0.3896967 -0.1769660 0.0314233 0.0000000 0.0000000 9.7805160 0.1839817 0.0363821 -0.0136188 0.0000000 0.0000000 4.4412380 0.0218896 0.4232848 -0.0734003 0.0000000 0.0000000 1.9640450 0.0011608 0.4952586 -0.1264785 0.0000000 0.0000000 0.8335780 0.0002735 0.1797428 0.0158579 0.0000000 0.0000000 0.1934450 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0561170 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 3 0 244.1474100 0.0020270 0.0000000 0.0000000 73.0675950 0.0165088 0.0000000 0.0000000 27.5920810 0.0703823 0.0000000 0.0000000 11.5465180 0.1911430 0.0000000 0.0000000 5.0486280 0.3254092 0.0000000 0.0000000 2.1784650 0.3678199 0.0000000 0.0000000 0.9002530 0.2744685 0.0000000 0.0000000 0.3373270 0.0000000 1.0000000 0.0000000 0.1169000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.2881000 1.0000000 $ GERMANIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ GERMANIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] a 32 $ S-TYPE FUNCTIONS 20 6 0 7447966.8000000 0.0000074 -0.0000023 0.0000009 -0.0000002 0.0000000 0.0000000 1115318.2000000 0.0000574 -0.0000179 0.0000069 -0.0000018 0.0000000 0.0000000 253842.6500000 0.0003019 -0.0000940 0.0000362 -0.0000093 0.0000000 0.0000000 71915.2850000 0.0012733 -0.0003964 0.0001528 -0.0000392 0.0000000 0.0000000 23470.1810000 0.0046123 -0.0014425 0.0005563 -0.0001426 0.0000000 0.0000000 8477.4918000 0.0148214 -0.0046675 0.0018018 -0.0004621 0.0000000 0.0000000 3308.3908000 0.0425536 -0.0137153 0.0053085 -0.0013614 0.0000000 0.0000000 1372.6054000 0.1073055 -0.0361797 0.0140877 -0.0036175 0.0000000 0.0000000 598.2200700 0.2245178 -0.0841679 0.0332013 -0.0085359 0.0000000 0.0000000 271.3860200 0.3453131 -0.1588767 0.0644621 -0.0166506 0.0000000 0.0000000 126.9779500 0.3045261 -0.2033807 0.0869540 -0.0225911 0.0000000 0.0000000 60.2220650 0.0990670 -0.0251410 0.0118745 -0.0032147 0.0000000 0.0000000 28.0185820 0.0041317 0.4575152 -0.2724534 0.0744998 0.0000000 0.0000000 13.5175220 0.0010347 0.5571939 -0.5001452 0.1440333 0.0000000 0.0000000 6.3094060 -0.0004856 0.1397055 0.0108554 -0.0080815 0.0000000 0.0000000 2.9045340 0.0001805 0.0022645 0.7216469 -0.2704163 0.0000000 0.0000000 1.2875560 -0.0000912 0.0020927 0.4805213 -0.3401607 0.0000000 0.0000000 0.1677320 -0.0000266 0.0003281 -0.0102297 0.6190657 0.0000000 0.0000000 0.3365520 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0710690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 5 0 6979.5982000 0.0004569 -0.0001756 0.0000348 0.0000000 0.0000000 1654.1648000 0.0039562 -0.0015305 0.0003014 0.0000000 0.0000000 536.0286500 0.0213143 -0.0083145 0.0016487 0.0000000 0.0000000 203.5371300 0.0818715 -0.0328718 0.0064982 0.0000000 0.0000000 85.2375300 0.2223732 -0.0931661 0.0186383 0.0000000 0.0000000 37.8419620 0.3905659 -0.1755542 0.0350613 0.0000000 0.0000000 17.4065120 0.3560415 -0.1467912 0.0295892 0.0000000 0.0000000 7.8814920 0.1070312 0.1862934 -0.0472458 0.0000000 0.0000000 3.5332130 0.0036941 0.5264862 -0.1249847 0.0000000 0.0000000 1.5214730 0.0019219 0.3970859 -0.1210801 0.0000000 0.0000000 0.1990930 0.0001917 -0.0033478 0.5754730 0.0000000 0.0000000 0.5627040 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0670310 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 3 0 282.2391100 0.0018275 0.0000000 0.0000000 84.5499570 0.0151545 0.0000000 0.0000000 32.0736560 0.0660460 0.0000000 0.0000000 13.4974950 0.1839470 0.0000000 0.0000000 5.9585500 0.3227872 0.0000000 0.0000000 2.6107880 0.3729459 0.0000000 0.0000000 1.1039870 0.2751730 0.0000000 0.0000000 0.4240490 0.0000000 1.0000000 0.0000000 0.1520000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.3458000 1.0000000 $ ARSENIC (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ ARSENIC (20s,13p,9d,1f) -> [6s,5p,3d,1f] a 33 $ S-TYPE FUNCTIONS 20 6 0 8482339.6000000 0.0000068 -0.0000021 0.0000008 -0.0000002 0.0000000 0.0000000 1270150.9000000 0.0000528 -0.0000165 0.0000064 -0.0000018 0.0000000 0.0000000 289056.9600000 0.0002774 -0.0000866 0.0000337 -0.0000093 0.0000000 0.0000000 81879.8490000 0.0011702 -0.0003653 0.0001423 -0.0000392 0.0000000 0.0000000 26716.5640000 0.0042421 -0.0013309 0.0005188 -0.0001429 0.0000000 0.0000000 9647.5842000 0.0136557 -0.0043093 0.0016802 -0.0004629 0.0000000 0.0000000 3764.1195000 0.0393399 -0.0126973 0.0049677 -0.0013687 0.0000000 0.0000000 1561.5656000 0.0999292 -0.0336160 0.0132115 -0.0036440 0.0000000 0.0000000 680.8146700 0.2121555 -0.0789470 0.0314566 -0.0086884 0.0000000 0.0000000 309.2411900 0.3363866 -0.1514458 0.0618446 -0.0171556 0.0000000 0.0000000 145.2573600 0.3155125 -0.2042014 0.0879566 -0.0245514 0.0000000 0.0000000 69.7390480 0.1181312 -0.0557367 0.0257548 -0.0073524 0.0000000 0.0000000 31.7703250 0.0080076 0.4187607 -0.2455459 0.0720087 0.0000000 0.0000000 15.3917570 0.0003293 0.5758762 -0.5090572 0.1576254 0.0000000 0.0000000 7.3415260 -0.0001523 0.1696842 -0.0555749 0.0142074 0.0000000 0.0000000 3.3237160 0.0000247 0.0060662 0.7083796 -0.2851593 0.0000000 0.0000000 1.4858670 -0.0000366 0.0017605 0.5231027 -0.3885347 0.0000000 0.0000000 0.2115000 -0.0000094 0.0002316 -0.0111176 0.6495337 0.0000000 0.0000000 0.4210860 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0889740 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 5 0 7423.8614000 0.0004599 -0.0001794 0.0000399 0.0000000 0.0000000 1759.5166000 0.0039823 -0.0015641 0.0003488 0.0000000 0.0000000 570.2291600 0.0214638 -0.0084999 0.0018953 0.0000000 0.0000000 216.5799700 0.0824617 -0.0336327 0.0075325 0.0000000 0.0000000 90.7342520 0.2238902 -0.0953228 0.0214315 0.0000000 0.0000000 40.3087910 0.3920704 -0.1793626 0.0407807 0.0000000 0.0000000 18.5555020 0.3542238 -0.1466682 0.0325249 0.0000000 0.0000000 8.3965430 0.1048641 0.1966016 -0.0548832 0.0000000 0.0000000 3.7673670 0.0033664 0.5372088 -0.1511922 0.0000000 0.0000000 1.6297010 0.0018495 0.3857361 -0.1249011 0.0000000 0.0000000 0.2225030 0.0002297 -0.0054006 0.5855293 0.0000000 0.0000000 0.5682630 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0804050 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 3 0 321.0196100 0.0016840 0.0000000 0.0000000 96.2493050 0.0141586 0.0000000 0.0000000 36.6449630 0.0628259 0.0000000 0.0000000 15.4939650 0.1784993 0.0000000 0.0000000 6.8911380 0.3209452 0.0000000 0.0000000 3.0548310 0.3773515 0.0000000 0.0000000 1.3142410 0.2750231 0.0000000 0.0000000 0.5134300 0.0000000 1.0000000 0.0000000 0.1877000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.4158000 1.0000000 $ SELENIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ SELENIUM (20s,13p,9d,1f) -> [6s,5p,3d,1f] a 34 $ S-TYPE FUNCTIONS 20 6 0 9563600.0000000 0.0000063 -0.0000020 0.0000008 -0.0000002 0.0000000 0.0000000 1432100.0000000 0.0000489 -0.0000153 0.0000060 -0.0000018 0.0000000 0.0000000 325910.0000000 0.0002574 -0.0000806 0.0000317 -0.0000093 0.0000000 0.0000000 92312.0000000 0.0010861 -0.0003400 0.0001337 -0.0000391 0.0000000 0.0000000 30116.0000000 0.0039399 -0.0012397 0.0004883 -0.0001428 0.0000000 0.0000000 10872.0000000 0.0127041 -0.0040177 0.0015821 -0.0004627 0.0000000 0.0000000 4240.1000000 0.0367156 -0.0118672 0.0046919 -0.0013722 0.0000000 0.0000000 1758.4000000 0.0938672 -0.0315340 0.0125098 -0.0036628 0.0000000 0.0000000 766.5900000 0.2017677 -0.0746439 0.0300381 -0.0088061 0.0000000 0.0000000 348.4300000 0.3280540 -0.1452179 0.0597271 -0.0175867 0.0000000 0.0000000 164.0300000 0.3238334 -0.2038441 0.0884696 -0.0262074 0.0000000 0.0000000 79.1420000 0.1352337 -0.0788711 0.0363920 -0.0109964 0.0000000 0.0000000 35.5240000 0.0117075 0.3845825 -0.2235329 0.0695697 0.0000000 0.0000000 17.3050000 -0.0003436 0.5865270 -0.5122462 0.1683947 0.0000000 0.0000000 8.3784000 0.0001665 0.1973591 -0.1084224 0.0346160 0.0000000 0.0000000 3.7405000 -0.0001188 0.0100102 0.6936372 -0.2978702 0.0000000 0.0000000 1.6890000 0.0000204 0.0013160 0.5558711 -0.4322569 0.0000000 0.0000000 0.2552000 0.0000083 0.0001109 -0.0113832 0.6757217 0.0000000 0.0000000 0.5092700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1065100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 5 0 8004.3000000 0.0004505 -0.0001783 0.0000430 0.0000000 0.0000000 1896.9000000 0.0039049 -0.0015554 0.0003770 0.0000000 0.0000000 614.7100000 0.0210901 -0.0084727 0.0020465 0.0000000 0.0000000 233.5000000 0.0812920 -0.0336245 0.0081899 0.0000000 0.0000000 97.8560000 0.2217841 -0.0958267 0.0233356 0.0000000 0.0000000 43.5140000 0.3907270 -0.1813907 0.0449813 0.0000000 0.0000000 20.0630000 0.3559714 -0.1503152 0.0357475 0.0000000 0.0000000 9.1127000 0.1073272 0.1948263 -0.0586866 0.0000000 0.0000000 4.1063000 0.0036985 0.5415554 -0.1709573 0.0000000 0.0000000 1.7949000 0.0018032 0.3837299 -0.1293583 0.0000000 0.0000000 0.2461500 0.0002208 -0.0050132 0.5778069 0.0000000 0.0000000 0.6243200 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0889170 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 3 0 361.8500000 0.0015655 0.0000000 0.0000000 108.5500000 0.0133262 0.0000000 0.0000000 41.4330000 0.0601527 0.0000000 0.0000000 17.5790000 0.1740293 0.0000000 0.0000000 7.8627000 0.3195690 0.0000000 0.0000000 3.5180000 0.3812029 0.0000000 0.0000000 1.5348000 0.2746086 0.0000000 0.0000000 0.6081300 0.0000000 1.0000000 0.0000000 0.2220000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.4620000 1.0000000 $ BROMINE (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ BROMINE (20s,13p,9d,1f) -> [6s,5p,3d,1f] a 35 $ S-TYPE FUNCTIONS 20 6 0 10639000.0000000 0.0000059 -0.0000019 0.0000007 -0.0000002 0.0000000 0.0000000 1593400.0000000 0.0000461 -0.0000145 0.0000057 -0.0000018 0.0000000 0.0000000 362610.0000000 0.0002422 -0.0000761 0.0000303 -0.0000093 0.0000000 0.0000000 102700.0000000 0.0010226 -0.0003210 0.0001275 -0.0000391 0.0000000 0.0000000 33501.0000000 0.0037113 -0.0011709 0.0004659 -0.0001428 0.0000000 0.0000000 12093.0000000 0.0119785 -0.0037968 0.0015096 -0.0004628 0.0000000 0.0000000 4715.9000000 0.0346927 -0.0112307 0.0044852 -0.0013750 0.0000000 0.0000000 1955.6000000 0.0891239 -0.0299277 0.0119835 -0.0036784 0.0000000 0.0000000 852.6100000 0.1934557 -0.0712706 0.0289571 -0.0088981 0.0000000 0.0000000 387.6700000 0.3209019 -0.1403136 0.0581566 -0.0179529 0.0000000 0.0000000 182.6800000 0.3299233 -0.2030763 0.0888133 -0.0275732 0.0000000 0.0000000 88.2450000 0.1494121 -0.0960985 0.0445244 -0.0140953 0.0000000 0.0000000 39.2630000 0.0149938 0.3558086 -0.2060387 0.0672561 0.0000000 0.0000000 19.2340000 -0.0009165 0.5921792 -0.5127017 0.1766928 0.0000000 0.0000000 9.4057000 0.0004380 0.2215977 -0.1509349 0.0528861 0.0000000 0.0000000 4.1601000 -0.0002398 0.0137648 0.6789203 -0.3075955 0.0000000 0.0000000 1.8995000 0.0000736 0.0008395 0.5817697 -0.4700658 0.0000000 0.0000000 0.3011400 0.0000239 -0.0000085 -0.0111825 0.6980341 0.0000000 0.0000000 0.6047200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1251500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 5 0 8676.5000000 0.0004357 -0.0001748 0.0000451 0.0000000 0.0000000 2055.9000000 0.0037815 -0.0015263 0.0003964 0.0000000 0.0000000 666.2300000 0.0204782 -0.0083399 0.0021555 0.0000000 0.0000000 253.1000000 0.0792834 -0.0332203 0.0086720 0.0000000 0.0000000 106.1200000 0.2178473 -0.0954180 0.0248680 0.0000000 0.0000000 47.2420000 0.3878585 -0.1824026 0.0485472 0.0000000 0.0000000 21.8250000 0.3594350 -0.1558308 0.0396156 0.0000000 0.0000000 9.9684000 0.1121995 0.1867899 -0.0605749 0.0000000 0.0000000 4.5171000 0.0043874 0.5427733 -0.1871699 0.0000000 0.0000000 1.9982000 0.0017809 0.3873309 -0.1377757 0.0000000 0.0000000 0.2814500 0.0002122 -0.0043784 0.5760896 0.0000000 0.0000000 0.7098800 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1020400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 3 0 403.8300000 0.0014732 0.0000000 0.0000000 121.1700000 0.0126725 0.0000000 0.0000000 46.3450000 0.0580451 0.0000000 0.0000000 19.7210000 0.1705103 0.0000000 0.0000000 8.8624000 0.3185958 0.0000000 0.0000000 3.9962000 0.3845023 0.0000000 0.0000000 1.7636000 0.2737737 0.0000000 0.0000000 0.7061900 0.0000000 1.0000000 0.0000000 0.2639000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.5515000 1.0000000 $ KRYPTON (20s,13p,9d,1f) -> [6s,5p,3d,1f] $ KRYPTON (20s,13p,9d,1f) -> [6s,5p,3d,1f] a 36 $ S-TYPE FUNCTIONS 20 6 0 11718113.0000000 0.0000056 -0.0000018 0.0000007 -0.0000002 0.0000000 0.0000000 1754604.4000000 0.0000438 -0.0000138 0.0000055 -0.0000018 0.0000000 0.0000000 399281.3200000 0.0002305 -0.0000726 0.0000292 -0.0000093 0.0000000 0.0000000 113084.5700000 0.0009733 -0.0003063 0.0001228 -0.0000391 0.0000000 0.0000000 36885.9250000 0.0035337 -0.0011177 0.0004491 -0.0001430 0.0000000 0.0000000 13312.2090000 0.0114167 -0.0036270 0.0014557 -0.0004639 0.0000000 0.0000000 5189.9883000 0.0331325 -0.0107432 0.0043319 -0.0013801 0.0000000 0.0000000 2151.6597000 0.0854464 -0.0286992 0.0115965 -0.0037001 0.0000000 0.0000000 938.0325100 0.1869124 -0.0686679 0.0281585 -0.0089921 0.0000000 0.0000000 426.5573200 0.3149761 -0.1365155 0.0570339 -0.0183021 0.0000000 0.0000000 201.0666000 0.3343334 -0.2022458 0.0891356 -0.0287559 0.0000000 0.0000000 97.0976050 0.1608810 -0.1090569 0.0508421 -0.0167324 0.0000000 0.0000000 42.9987240 0.0178435 0.3318768 -0.1921030 0.0652410 0.0000000 0.0000000 21.1770750 -0.0013793 0.5948250 -0.5121040 0.1834422 0.0000000 0.0000000 10.4267520 0.0006572 0.2424825 -0.1857007 0.0692183 0.0000000 0.0000000 4.5850080 -0.0003388 0.0172241 0.6654119 -0.3156034 0.0000000 0.0000000 2.1176030 0.0001211 0.0003685 0.6023925 -0.5031501 0.0000000 0.0000000 0.3492250 0.0000366 -0.0001153 -0.0106453 0.7171571 0.0000000 0.0000000 0.7070570 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1448210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 5 0 9366.3090000 0.0004231 -0.0001720 0.0000466 0.0000000 0.0000000 2219.5543000 0.0036743 -0.0015025 0.0004100 0.0000000 0.0000000 719.4528800 0.0199312 -0.0082269 0.0022328 0.0000000 0.0000000 273.4644600 0.0774222 -0.0328566 0.0090144 0.0000000 0.0000000 114.7522500 0.2140386 -0.0950135 0.0260115 0.0000000 0.0000000 51.1555690 0.3848556 -0.1833106 0.0513340 0.0000000 0.0000000 23.6826760 0.3626340 -0.1612161 0.0430929 0.0000000 0.0000000 10.8754840 0.1170818 0.1787644 -0.0615040 0.0000000 0.0000000 4.9551310 0.0051210 0.5437885 -0.2003424 0.0000000 0.0000000 2.2172670 0.0017539 0.3913387 -0.1457364 0.0000000 0.0000000 0.3221540 0.0002199 -0.0047800 0.5764581 0.0000000 0.0000000 0.8064100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1176190 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 3 0 446.1613300 0.0014044 0.0000000 0.0000000 133.9647700 0.0121715 0.0000000 0.0000000 51.3459070 0.0563919 0.0000000 0.0000000 21.9169060 0.1676430 0.0000000 0.0000000 9.8937250 0.3177368 0.0000000 0.0000000 4.4925270 0.3872647 0.0000000 0.0000000 2.0022930 0.2728006 0.0000000 0.0000000 0.8084090 0.0000000 1.0000000 0.0000000 0.3006000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 1 1 0 0.6622000 1.0000000 ergo-3.8/basis/6-311Gss0000644000175000017500000027360513427502153011430 00000000000000$ 6-311G** EMSL Basis Set Exchange Library 12/9/15 3:58 AM $ Elements References $ -------- ---------- $ H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, $ J. Chem. Phys. 72, 650 (1980) $ Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). $ K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $ Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, $ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). $ I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. $ 103, 1878 (1995) $ $ Elements References $ -------- ---------- $ H - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, $ 650 (1980) $ $ HYDROGEN (5s,1p) -> [3s,1p] $ HYDROGEN (5s)->[3s] $ HYDROGEN (1p) a 1 $ S-TYPE FUNCTIONS 5 3 0 33.8650000 0.0254938 0.0000000 0.0000000 5.0947900 0.1903730 0.0000000 0.0000000 1.1587900 0.8521610 0.0000000 0.0000000 0.3258400 0.0000000 1.0000000 0.0000000 0.1027410 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 1 1 0 0.7500000 1.0000000 $ HELIUM (5s,1p) -> [3s,1p] $ HELIUM (5s)->[3s] $ HELIUM (1p) a 2 $ S-TYPE FUNCTIONS 5 3 0 98.1243000 0.0287452 0.0000000 0.0000000 14.7689000 0.2080610 0.0000000 0.0000000 3.3188300 0.8376350 0.0000000 0.0000000 0.8740470 0.0000000 1.0000000 0.0000000 0.2445640 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 1 1 0 0.7500000 1.0000000 $ LITHIUM (11s,5p,1d) -> [4s,3p,1d] $ LITHIUM (11s,5p)->[4s,3p] $ LITHIUM (1d) a 3 $ S-TYPE FUNCTIONS 11 4 0 900.4600000 0.00228704 0.0000000 0.0000000 0.0000000 134.4330000 0.0176350 0.0000000 0.0000000 0.0000000 30.4365000 0.0873434 0.0000000 0.0000000 0.0000000 8.6263900 0.2809770 0.0000000 0.0000000 0.0000000 2.4833200 0.6587410 0.0000000 0.0000000 0.0000000 0.3031790 0.1187120 0.0000000 0.0000000 0.0000000 4.8689000 0.0000000 0.0933293 0.0000000 0.0000000 0.8569240 0.0000000 0.9430450 0.0000000 0.0000000 0.2432270 0.0000000 -0.00279827 0.0000000 0.0000000 0.0635070 0.0000000 0.0000000 1.0000000 0.0000000 0.0243683 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 4.8689000 0.0327661 0.0000000 0.0000000 0.8569240 0.1597920 0.0000000 0.0000000 0.2432270 0.8856670 0.0000000 0.0000000 0.0635070 0.0000000 1.0000000 0.0000000 0.0243683 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.0000000 $ BERYLLIUM (11s,5p,1d) -> [4s,3p,1d] $ BERYLLIUM (11s,5p)->[4s,3p] $ BERYLLIUM (1d) a 4 $ S-TYPE FUNCTIONS 11 4 0 1682.8000000 0.00228574 0.0000000 0.0000000 0.0000000 251.7150000 0.0175938 0.0000000 0.0000000 0.0000000 57.4116000 0.0863315 0.0000000 0.0000000 0.0000000 16.5171000 0.2818350 0.0000000 0.0000000 0.0000000 4.8536400 0.6405940 0.0000000 0.0000000 0.0000000 0.6268630 0.1444670 0.0000000 0.0000000 0.0000000 8.3093800 0.0000000 0.1086210 0.0000000 0.0000000 1.7407500 0.0000000 0.9273010 0.0000000 0.0000000 0.4858160 0.0000000 -0.00297169 0.0000000 0.0000000 0.1636130 0.0000000 0.0000000 1.0000000 0.0000000 0.0567285 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 8.3093800 0.0361344 0.0000000 0.0000000 1.7407500 0.2169580 0.0000000 0.0000000 0.4858160 0.8418390 0.0000000 0.0000000 0.1636130 0.0000000 1.0000000 0.0000000 0.0567285 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.2550000 1.0000000 $ BORON (11s,5p,1d) -> [4s,3p,1d] $ BORON (11s,5p)->[4s,3p] $ BORON (1d) a 5 $ S-TYPE FUNCTIONS 11 4 0 2858.8900000 0.00215375 0.0000000 0.0000000 0.0000000 428.1400000 0.0165823 0.0000000 0.0000000 0.0000000 97.5282000 0.0821870 0.0000000 0.0000000 0.0000000 27.9693000 0.2766180 0.0000000 0.0000000 0.0000000 8.2157700 0.6293160 0.0000000 0.0000000 0.0000000 1.1127800 0.1737700 0.0000000 0.0000000 0.0000000 13.2415000 0.0000000 0.1174430 0.0000000 0.0000000 3.0016600 0.0000000 0.9180020 0.0000000 0.0000000 0.9128560 0.0000000 -0.00265105 0.0000000 0.0000000 0.3154540 0.0000000 0.0000000 1.0000000 0.0000000 0.0988563 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 13.2415000 0.0418100 0.0000000 0.0000000 3.0016600 0.2365750 0.0000000 0.0000000 0.9128560 0.8162140 0.0000000 0.0000000 0.3154540 0.0000000 1.0000000 0.0000000 0.0988563 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.4010000 1.0000000 $ CARBON (11s,5p,1d) -> [4s,3p,1d] $ CARBON (11s,5p)->[4s,3p] $ CARBON (1d) a 6 $ S-TYPE FUNCTIONS 11 4 0 4563.2400000 0.00196665 0.0000000 0.0000000 0.0000000 682.0240000 0.0152306 0.0000000 0.0000000 0.0000000 154.9730000 0.0761269 0.0000000 0.0000000 0.0000000 44.4553000 0.2608010 0.0000000 0.0000000 0.0000000 13.0290000 0.6164620 0.0000000 0.0000000 0.0000000 1.8277300 0.2210060 0.0000000 0.0000000 0.0000000 20.9642000 0.0000000 0.1146600 0.0000000 0.0000000 4.8033100 0.0000000 0.9199990 0.0000000 0.0000000 1.4593300 0.0000000 -0.00303068 0.0000000 0.0000000 0.4834560 0.0000000 0.0000000 1.0000000 0.0000000 0.1455850 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 20.9642000 0.0402487 0.0000000 0.0000000 4.8033100 0.2375940 0.0000000 0.0000000 1.4593300 0.8158540 0.0000000 0.0000000 0.4834560 0.0000000 1.0000000 0.0000000 0.1455850 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.6260000 1.0000000 $ NITROGEN (11s,5p,1d) -> [4s,3p,1d] $ NITROGEN (11s,5p)->[4s,3p] $ NITROGEN (1d) a 7 $ S-TYPE FUNCTIONS 11 4 0 6293.4800000 0.00196979 0.0000000 0.0000000 0.0000000 949.0440000 0.0149613 0.0000000 0.0000000 0.0000000 218.7760000 0.0735006 0.0000000 0.0000000 0.0000000 63.6916000 0.2489370 0.0000000 0.0000000 0.0000000 18.8282000 0.6024600 0.0000000 0.0000000 0.0000000 2.7202300 0.2562020 0.0000000 0.0000000 0.0000000 30.6331000 0.0000000 0.1119060 0.0000000 0.0000000 7.0261400 0.0000000 0.9216660 0.0000000 0.0000000 2.1120500 0.0000000 -0.00256919 0.0000000 0.0000000 0.6840090 0.0000000 0.0000000 1.0000000 0.0000000 0.2008780 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 30.6331000 0.0383119 0.0000000 0.0000000 7.0261400 0.2374030 0.0000000 0.0000000 2.1120500 0.8175920 0.0000000 0.0000000 0.6840090 0.0000000 1.0000000 0.0000000 0.2008780 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.9130000 1.0000000 $ OXYGEN (11s,5p,1d) -> [4s,3p,1d] $ OXYGEN (11s,5p)->[4s,3p] $ OXYGEN (1d) a 8 $ S-TYPE FUNCTIONS 11 4 0 8588.5000000 0.00189515 0.0000000 0.0000000 0.0000000 1297.2300000 0.0143859 0.0000000 0.0000000 0.0000000 299.2960000 0.0707320 0.0000000 0.0000000 0.0000000 87.3771000 0.2400010 0.0000000 0.0000000 0.0000000 25.6789000 0.5947970 0.0000000 0.0000000 0.0000000 3.7400400 0.2808020 0.0000000 0.0000000 0.0000000 42.1175000 0.0000000 0.1138890 0.0000000 0.0000000 9.6283700 0.0000000 0.9208110 0.0000000 0.0000000 2.8533200 0.0000000 -0.00327447 0.0000000 0.0000000 0.9056610 0.0000000 0.0000000 1.0000000 0.0000000 0.2556110 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 42.1175000 0.0365114 0.0000000 0.0000000 9.6283700 0.2371530 0.0000000 0.0000000 2.8533200 0.8197020 0.0000000 0.0000000 0.9056610 0.0000000 1.0000000 0.0000000 0.2556110 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 1.2920000 1.0000000 $ FLUORINE (11s,5p,1d) -> [4s,3p,1d] $ FLUORINE (11s,5p)->[4s,3p] $ FLUORINE (1d) a 9 $ S-TYPE FUNCTIONS 11 4 0 11427.1000000 0.00180093 0.0000000 0.0000000 0.0000000 1722.3500000 0.0137419 0.0000000 0.0000000 0.0000000 395.7460000 0.0681334 0.0000000 0.0000000 0.0000000 115.1390000 0.2333250 0.0000000 0.0000000 0.0000000 33.6026000 0.5890860 0.0000000 0.0000000 0.0000000 4.9190100 0.2995050 0.0000000 0.0000000 0.0000000 55.4441000 0.0000000 0.1145360 0.0000000 0.0000000 12.6323000 0.0000000 0.9205120 0.0000000 0.0000000 3.7175600 0.0000000 -0.00337804 0.0000000 0.0000000 1.1654500 0.0000000 0.0000000 1.0000000 0.0000000 0.3218920 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 55.4441000 0.0354609 0.0000000 0.0000000 12.6323000 0.2374510 0.0000000 0.0000000 3.7175600 0.8204580 0.0000000 0.0000000 1.1654500 0.0000000 1.0000000 0.0000000 0.3218920 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 1.7500000 1.0000000 $ NEON (11s,5p,1d) -> [4s,3p,1d] $ NEON (11s,5p)->[4s,3p] $ NEON (1d) a 10 $ S-TYPE FUNCTIONS 11 4 0 13995.7000000 0.00183276 0.0000000 0.0000000 0.0000000 2117.1000000 0.0138827 0.0000000 0.0000000 0.0000000 490.4250000 0.0680687 0.0000000 0.0000000 0.0000000 143.8330000 0.2313280 0.0000000 0.0000000 0.0000000 41.9265000 0.5858900 0.0000000 0.0000000 0.0000000 6.1568400 0.3058830 0.0000000 0.0000000 0.0000000 69.1211000 0.0000000 0.1191490 0.0000000 0.0000000 15.8350000 0.0000000 0.9173750 0.0000000 0.0000000 4.6732600 0.0000000 -0.00405839 0.0000000 0.0000000 1.4575600 0.0000000 0.0000000 1.0000000 0.0000000 0.3970570 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 69.1211000 0.0356574 0.0000000 0.0000000 15.8350000 0.2394770 0.0000000 0.0000000 4.6732600 0.8184610 0.0000000 0.0000000 1.4575600 0.0000000 1.0000000 0.0000000 0.3970570 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 2.3040000 1.0000000 $ SODIUM (13s,9p,1d) -> [6s,5p,1d] $ SODIUM (13s,9p)->[6s,5p] $ SODIUM (1d) a 11 $ S-TYPE FUNCTIONS 13 6 0 36166.4000000 0.0010320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5372.5800000 0.0080710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1213.2100000 0.0421290 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 339.6230000 0.1697890 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 109.5530000 0.5146210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.7773000 0.3798170 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 38.7773000 0.0000000 0.3747620 0.0000000 0.0000000 0.0000000 0.0000000 14.5759000 0.0000000 0.5757690 0.0000000 0.0000000 0.0000000 0.0000000 5.2699300 0.0000000 0.1129330 0.0000000 0.0000000 0.0000000 0.0000000 1.8277700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6199480 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0572400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0240480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 144.6450000 0.0114850 0.0000000 0.0000000 0.0000000 0.0000000 33.9074000 0.0823830 0.0000000 0.0000000 0.0000000 0.0000000 10.6285000 0.3196580 0.0000000 0.0000000 0.0000000 0.0000000 3.8238900 0.7012950 0.0000000 0.0000000 0.0000000 0.0000000 1.4442900 0.0000000 0.6385060 0.0000000 0.0000000 0.0000000 0.5526210 0.0000000 0.4253650 0.0000000 0.0000000 0.0000000 0.1887200 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0465010 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0162850 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.0000000 $ MAGNESIUM (13s,9p,1d) -> [6s,5p,1d] $ MAGNESIUM (13s,9p)->[6s,5p] $ MAGNESIUM (1d) a 12 $ S-TYPE FUNCTIONS 13 6 0 43866.5000000 0.0009180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6605.3700000 0.0070470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1513.2600000 0.0359410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 432.3170000 0.1414610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 142.1490000 0.4267640 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 51.3983000 0.4979750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 51.3983000 0.0000000 0.2513550 0.0000000 0.0000000 0.0000000 0.0000000 19.9196000 0.0000000 0.6186710 0.0000000 0.0000000 0.0000000 0.0000000 8.0247400 0.0000000 0.1884170 0.0000000 0.0000000 0.0000000 0.0000000 2.5081700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8715310 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1081880 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0401300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 193.8540000 0.0101880 0.0000000 0.0000000 0.0000000 0.0000000 45.4420000 0.0753600 0.0000000 0.0000000 0.0000000 0.0000000 14.1864000 0.3074190 0.0000000 0.0000000 0.0000000 0.0000000 5.0575100 0.7175750 0.0000000 0.0000000 0.0000000 0.0000000 1.8886100 0.0000000 0.6673390 0.0000000 0.0000000 0.0000000 0.7226520 0.0000000 0.3946490 0.0000000 0.0000000 0.0000000 0.2364170 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0933580 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0348090 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.0000000 $ ALUMINUM (13s,9p,1d) -> [6s,5p,1d] $ ALUMINUM (13s,9p)->[6s,5p] $ ALUMINUM (1d) a 13 $ S-TYPE FUNCTIONS 13 6 0 54866.4890000 0.0008390 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8211.7665000 0.0065270 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1866.1761000 0.0336660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 531.1293400 0.1329020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 175.1179700 0.4012660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64.0055000 0.5313380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 64.0055000 0.0000000 0.2023050 0.0000000 0.0000000 0.0000000 0.0000000 25.2925070 0.0000000 0.6247900 0.0000000 0.0000000 0.0000000 0.0000000 10.5349100 0.0000000 0.2274390 0.0000000 0.0000000 0.0000000 0.0000000 3.2067110 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.1525550 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1766780 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0652370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 259.2836200 0.0094480 0.0000000 0.0000000 0.0000000 0.0000000 61.0768700 0.0709740 0.0000000 0.0000000 0.0000000 0.0000000 19.3032370 0.2956360 0.0000000 0.0000000 0.0000000 0.0000000 7.0108820 0.7282190 0.0000000 0.0000000 0.0000000 0.0000000 2.6738650 0.0000000 0.6444670 0.0000000 0.0000000 0.0000000 1.0365960 0.0000000 0.4174130 0.0000000 0.0000000 0.0000000 0.3168190 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1142570 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0413970 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.0000000 $ SILICON (13s,9p,1d) -> [6s,5p,1d] $ SILICON (13s,9p)->[6s,5p] $ SILICON (1d) a 14 $ S-TYPE FUNCTIONS 13 6 0 69379.2300000 0.0007570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10354.9400000 0.0059320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2333.8796000 0.0310880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 657.1429500 0.1249670 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 214.3011300 0.3868970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.6291680 0.5548880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.6291680 0.0000000 0.1778810 0.0000000 0.0000000 0.0000000 0.0000000 30.6308070 0.0000000 0.6277650 0.0000000 0.0000000 0.0000000 0.0000000 12.8012950 0.0000000 0.2476230 0.0000000 0.0000000 0.0000000 0.0000000 3.9268660 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4523430 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2562340 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0942790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 335.4831900 0.0088660 0.0000000 0.0000000 0.0000000 0.0000000 78.9003660 0.0682990 0.0000000 0.0000000 0.0000000 0.0000000 24.9881500 0.2909580 0.0000000 0.0000000 0.0000000 0.0000000 9.2197110 0.7321170 0.0000000 0.0000000 0.0000000 0.0000000 3.6211400 0.0000000 0.6198790 0.0000000 0.0000000 0.0000000 1.4513100 0.0000000 0.4391480 0.0000000 0.0000000 0.0000000 0.5049770 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1863170 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0654320 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.0000000 $ PHOSPHOROUS (13s,9p,1d) -> [6s,5p,1d] $ PHOSPHOROUS (13s,9p)->[6s,5p] $ PHOSPHOROUS (1d) a 15 $ S-TYPE FUNCTIONS 13 6 0 77492.4000000 0.0007810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11605.8000000 0.0060680 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2645.9600000 0.0311600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 754.9760000 0.1234310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 248.7550000 0.3782090 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 91.1565000 0.5632620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 91.1565000 0.0000000 0.1602550 0.0000000 0.0000000 0.0000000 0.0000000 36.2257000 0.0000000 0.6276470 0.0000000 0.0000000 0.0000000 0.0000000 15.2113000 0.0000000 0.2638490 0.0000000 0.0000000 0.0000000 0.0000000 4.7941700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8079300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3568160 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1147830 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 384.8430000 0.0092060 0.0000000 0.0000000 0.0000000 0.0000000 90.5521000 0.0698740 0.0000000 0.0000000 0.0000000 0.0000000 29.1339000 0.2924700 0.0000000 0.0000000 0.0000000 0.0000000 10.8862000 0.7281030 0.0000000 0.0000000 0.0000000 0.0000000 4.3525900 0.0000000 0.6283490 0.0000000 0.0000000 0.0000000 1.7770600 0.0000000 0.4280440 0.0000000 0.0000000 0.0000000 0.6970050 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2535320 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0684930 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.0000000 $ SULFUR (13s,9p,1d) -> [6s,5p,1d] $ SULFUR (13s,9p)->[6s,5p] $ SULFUR (1d) a 16 $ S-TYPE FUNCTIONS 13 6 0 93413.4000000 0.0007430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13961.7000000 0.0057930 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3169.9100000 0.0299540 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 902.4560000 0.1190280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 297.1580000 0.3684320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108.7020000 0.5772990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 108.7020000 0.0000000 0.1431860 0.0000000 0.0000000 0.0000000 0.0000000 43.1553000 0.0000000 0.6244650 0.0000000 0.0000000 0.0000000 0.0000000 18.1079000 0.0000000 0.2833660 0.0000000 0.0000000 0.0000000 0.0000000 5.5600900 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.1318300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4204030 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1360450 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 5 0 495.0400000 0.0083090 0.0000000 0.0000000 0.0000000 0.0000000 117.2210000 0.0640240 0.0000000 0.0000000 0.0000000 0.0000000 37.7749000 0.2776140 0.0000000 0.0000000 0.0000000 0.0000000 14.0584000 0.7450760 0.0000000 0.0000000 0.0000000 0.0000000 5.5657400 0.0000000 0.6137120 0.0000000 0.0000000 0.0000000 2.2629700 0.0000000 0.4438180 0.0000000 0.0000000 0.0000000 0.8079940 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2774600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0771410 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.0000000 $ CHLORINE (13s,10p,1d) -> [6s,5p,1d] $ CHLORINE (13s,10p)->[6s,5p] $ CHLORINE (1d) a 17 $ S-TYPE FUNCTIONS 13 6 0 105819.0000000 0.0007380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15872.0000000 0.0057180 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3619.6500000 0.0294950 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1030.8000000 0.1172860 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 339.9080000 0.3629490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.5380000 0.5841490 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 124.5380000 0.0000000 0.1341770 0.0000000 0.0000000 0.0000000 0.0000000 49.5135000 0.0000000 0.6242500 0.0000000 0.0000000 0.0000000 0.0000000 20.8056000 0.0000000 0.2917560 0.0000000 0.0000000 0.0000000 0.0000000 6.5834600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.5646800 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.5597630 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1832730 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 589.7760000 0.0023910 0.0000000 0.0000000 0.0000000 0.0000000 139.8490000 0.0185040 0.0000000 0.0000000 0.0000000 0.0000000 45.1413000 0.0813770 0.0000000 0.0000000 0.0000000 0.0000000 16.8733000 0.2215520 0.0000000 0.0000000 0.0000000 0.0000000 6.7411000 0.7725690 0.0000000 0.0000000 0.0000000 0.0000000 6.7411000 0.0000000 -1.5722440 0.0000000 0.0000000 0.0000000 2.7715200 0.0000000 0.9923890 0.0000000 0.0000000 0.0000000 1.0238700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3813680 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1094370 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.0000000 $ ARGON (13s,10p,1d) -> [6s,5p,1d] $ ARGON (13s,10p)->[6s,5p] $ ARGON (1d) a 18 $ S-TYPE FUNCTIONS 13 6 0 118022.3800000 0.0007470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 17683.5410000 0.0057900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4027.7657000 0.0299190 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1145.3977000 0.1192060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 377.1637500 0.3690280 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 138.1596900 0.5764590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 138.1596900 0.0000000 0.1439270 0.0000000 0.0000000 0.0000000 0.0000000 54.9891170 0.0000000 0.6229380 0.0000000 0.0000000 0.0000000 0.0000000 23.1706670 0.0000000 0.2839640 0.0000000 0.0000000 0.0000000 0.0000000 7.3778600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.9236880 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.6504050 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.2328250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 10 5 0 663.0620100 0.0030820 0.0000000 0.0000000 0.0000000 0.0000000 157.0928100 0.0241650 0.0000000 0.0000000 0.0000000 0.0000000 50.2311000 0.1082230 0.0000000 0.0000000 0.0000000 0.0000000 18.6353450 0.2941920 0.0000000 0.0000000 0.0000000 0.0000000 7.4465370 0.6878620 0.0000000 0.0000000 0.0000000 0.0000000 7.4465370 0.0000000 -0.1214482 0.0000000 0.0000000 0.0000000 3.0956980 0.0000000 0.1632370 0.0000000 0.0000000 0.0000000 1.1064630 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4156010 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1454490 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 1 1 0 0.8500000 1.0000000 $ POTASSIUM (14s,11p,4d) -> [8s,7p,2d] $ POTASSIUM (14s,11p,3d)->[8s,7p,1d] $ POTASSIUM (1d) a 19 $ S-TYPE FUNCTIONS 14 8 0 182594.0000000 0.000227747 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 27369.0000000 0.00176640 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6229.1700000 0.00919497 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1764.5800000 0.03745510 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 577.0510000 0.12204500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 210.2490000 0.29899000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.6178000 0.0000000 0.4051470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 33.2332000 0.0000000 0.2925320 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8.1064900 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3340300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8455440 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3282160 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0364035 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0176463 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 891.0540000 0.00218429 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 211.0160000 0.0175891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 67.6714000 0.0817775 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 25.2715000 0.0000000 0.2456560 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.1390000 0.0000000 0.4339840 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.2018600 0.0000000 0.3623770 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.6250700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.6437700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2461300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0454400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0161600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 2 0 13.3700000 0.0316016 0.0000000 3.4210000 0.1568790 0.0000000 1.0630000 0.3905820 0.0000000 0.2290000 0.0000000 1.0000000 $ CALCIUM (14s,11p,4d) -> [8s,7p,2d] $ CALCIUM (14s,11p,3d)->[8s,7p,1d] $ CALCIUM (1d) a 20 $ S-TYPE FUNCTIONS 14 8 0 202699.0000000 0.000222964 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30382.5000000 0.00172932 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6915.0800000 0.00900226 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1959.0200000 0.0366699 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 640.9360000 0.1194100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 233.9770000 0.2918250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 92.2892000 0.0000000 0.4044150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 37.2545000 0.0000000 0.2963130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9.1319800 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.8177900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0493500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4286600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0628226 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0260162 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 11 7 0 1019.7600000 0.00205986 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 241.5960000 0.01665010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.6370000 0.07776460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 29.1154000 0.0000000 0.2418060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.7626000 0.0000000 0.4325780 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.9228900 0.0000000 0.3673250 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.9064500 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7369000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2764200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0602700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0179100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 2 0 15.0800000 0.0368947 0.0000000 3.9260000 0.1778200 0.0000000 1.2330000 0.4255130 0.0000000 0.2600000 0.0000000 1.0000000 $ GALLIUM (15s,13p,6d) -> [8s,7p,3d] $ GALLIUM (15s,13p,5d)->[8s,7p,2d] $ GALLIUM (1d) a 31 $ S-TYPE FUNCTIONS 15 8 0 333800.0000000 0.00083805 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 50100.0000000 0.00624660 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11510.0000000 0.03202800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3292.0000000 0.12709000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1089.0000000 0.39092000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 401.0000000 0.54643000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 401.0000000 0.0000000 0.1807800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 159.3000000 0.0000000 0.6223900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 67.5900000 0.0000000 0.2495300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.8900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.6800000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.3860000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.3310000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1853000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0662100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2181.0000000 0.0225650 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 515.4000000 0.1836300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 164.8000000 0.8598400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.4000000 0.0000000 0.3434500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24.9800000 0.0000000 0.5056100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.4400000 0.0000000 0.2622400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10.4400000 0.0000000 0.0000000 0.0641300 0.0000000 0.0000000 0.0000000 0.0000000 5.5890000 0.0000000 0.0000000 0.3788400 0.0000000 0.0000000 0.0000000 0.0000000 2.5170000 0.0000000 0.0000000 0.6166900 0.0000000 0.0000000 0.0000000 0.0000000 1.0530000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2915000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1210000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0399000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 67.1400000 0.0309570 0.0000000 0.0000000 18.9400000 0.1748000 0.0000000 0.0000000 6.4260000 0.4434600 0.0000000 0.0000000 2.1900000 0.5670200 0.0000000 0.0000000 0.6725000 0.0000000 1.0000000 0.0000000 0.1690000 0.0000000 0.0000000 1.0000000 $ GERMANIUM (15s,13p,6d) -> [8s,7p,3d] $ GERMANIUM (15s,13p,5d)->[8s,7p,2d] $ GERMANIUM (1d) a 32 $ S-TYPE FUNCTIONS 15 8 0 357500.0000000 0.00083898 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 53670.0000000 0.00626350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12300.0000000 0.03203600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3512.0000000 0.12751000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1161.0000000 0.39165000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 428.0000000 0.54528000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 428.0000000 0.0000000 0.1816000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 170.0000000 0.0000000 0.6224800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 72.0600000 0.0000000 0.2487200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.6900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3.7420000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.4990000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2292000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0867500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2345.0000000 0.0225140 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 554.2000000 0.1833500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 177.3000000 0.8600300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 66.1300000 0.0000000 0.3430600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 26.9000000 0.0000000 0.5065200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.2600000 0.0000000 0.2614100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11.2600000 0.0000000 0.0000000 0.0672460 0.0000000 0.0000000 0.0000000 0.0000000 6.1160000 0.0000000 0.0000000 0.3723800 0.0000000 0.0000000 0.0000000 0.0000000 2.8190000 0.0000000 0.0000000 0.6176300 0.0000000 0.0000000 0.0000000 0.0000000 1.2110000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3568000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1621000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0608400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 74.8400000 0.0303900 0.0000000 0.0000000 21.2300000 0.1731900 0.0000000 0.0000000 7.2970000 0.4409000 0.0000000 0.0000000 2.5490000 0.5653200 0.0000000 0.0000000 0.8165000 0.0000000 1.0000000 0.0000000 0.2280000 0.0000000 0.0000000 1.0000000 $ ARSENIC (15s,13p,6d) -> [8s,7p,3d] $ ARSENIC (15s,13p,5d)->[8s,7p,2d] $ ARSENIC (1d) a 33 $ S-TYPE FUNCTIONS 15 8 0 381200.0000000 0.00083327 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 57240.0000000 0.00621980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13110.0000000 0.03203000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3743.0000000 0.12729000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1238.0000000 0.39132000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 456.3000000 0.54581000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 456.3000000 0.0000000 0.1809700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 181.4000000 0.0000000 0.6218000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 77.0700000 0.0000000 0.2498800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 28.5700000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.3600000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.1170000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.6780000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2761000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1105000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2528.0000000 0.0222710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 597.3000000 0.1819900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 190.7000000 0.8613300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 70.9600000 0.0000000 0.3433800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 28.8900000 0.0000000 0.5059800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1300000 0.0000000 0.2612800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.1300000 0.0000000 0.0000000 0.0685360 0.0000000 0.0000000 0.0000000 0.0000000 6.5330000 0.0000000 0.0000000 0.3828200 0.0000000 0.0000000 0.0000000 0.0000000 3.0280000 0.0000000 0.0000000 0.6059900 0.0000000 0.0000000 0.0000000 0.0000000 1.3440000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5823000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2558000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0865100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 86.0500000 0.0279890 0.0000000 0.0000000 24.4900000 0.1650200 0.0000000 0.0000000 8.4420000 0.4373600 0.0000000 0.0000000 2.9810000 0.5725500 0.0000000 0.0000000 0.9790000 0.0000000 1.0000000 0.0000000 0.2640000 0.0000000 0.0000000 1.0000000 $ SELENIUM (15s,13p,6d) -> [8s,7p,3d] $ SELENIUM (15s,13p,5d)->[8s,7p,2d] $ SELENIUM (1d) a 34 $ S-TYPE FUNCTIONS 15 8 0 405400.0000000 0.0008310 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 60850.0000000 0.0062331 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13910.0000000 0.0320710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3989.0000000 0.1263600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1324.0000000 0.3889900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 487.0000000 0.5488800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 487.0000000 0.0000000 0.1796300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 193.2000000 0.0000000 0.6222700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.1900000 0.0000000 0.2506700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.5200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.2500000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.5100000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8670000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3190000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1120000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2706.0000000 0.0221460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 638.6000000 0.1818000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 203.8000000 0.8615500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 75.9600000 0.0000000 0.3424300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 31.0200000 0.0000000 0.5054100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.0500000 0.0000000 0.2623700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13.0500000 0.0000000 0.0000000 0.0701630 0.0000000 0.0000000 0.0000000 0.0000000 6.9860000 0.0000000 0.0000000 0.3841900 0.0000000 0.0000000 0.0000000 0.0000000 3.2340000 0.0000000 0.0000000 0.6036800 0.0000000 0.0000000 0.0000000 0.0000000 1.4750000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7275000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2869000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0967900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 99.0100000 0.0255960 0.0000000 0.0000000 28.4100000 0.1545900 0.0000000 0.0000000 9.8630000 0.4287800 0.0000000 0.0000000 3.5140000 0.5862000 0.0000000 0.0000000 1.1710000 0.0000000 1.0000000 0.0000000 0.3050000 0.0000000 0.0000000 1.0000000 $ BROMINE (15s,13p,6d) -> [8s,7p,3d] $ BROMINE (15s,13p,5d)->[8s,7p,2d] $ BROMINE (1d) a 35 $ S-TYPE FUNCTIONS 15 8 0 439700.0000000 0.0008130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 66030.0000000 0.0062850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15140.0000000 0.0319200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4317.0000000 0.1288000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1414.0000000 0.3946000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 523.9000000 0.5413000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 523.9000000 0.0000000 0.1831000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 207.7000000 0.0000000 0.6176000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 86.5400000 0.0000000 0.2538000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 30.5200000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12.9800000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4.4120000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.8620000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3932000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1400000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 2957.0000000 0.0222600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 700.3000000 0.1802000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 224.6000000 0.8624000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 82.5900000 0.0000000 0.3440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 33.1900000 0.0000000 0.5071000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.2000000 0.0000000 0.2590000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 14.2000000 0.0000000 0.0000000 0.0796500 0.0000000 0.0000000 0.0000000 0.0000000 7.4380000 0.0000000 0.0000000 0.3734000 0.0000000 0.0000000 0.0000000 0.0000000 3.5260000 0.0000000 0.0000000 0.6049000 0.0000000 0.0000000 0.0000000 0.0000000 1.5950000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8462000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3186000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1096000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 134.8000000 0.0183100 0.0000000 0.0000000 36.3900000 0.1350000 0.0000000 0.0000000 12.1600000 0.4261000 0.0000000 0.0000000 4.3410000 0.6043000 0.0000000 0.0000000 1.5350000 0.0000000 1.0000000 0.0000000 0.4510000 0.0000000 0.0000000 1.0000000 $ KRYPTON (15s,13p,6d) -> [8s,7p,3d] $ KRYPTON (15s,13p,5d)->[8s,7p,2d] $ KRYPTON (1d) a 36 $ S-TYPE FUNCTIONS 15 8 0 456200.0000000 0.0008111 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 68460.0000000 0.0062552 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15650.0000000 0.0320220 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4500.0000000 0.1254600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1497.0000000 0.3866600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 550.5000000 0.5518800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 550.5000000 0.0000000 0.1771100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 218.2000000 0.0000000 0.6224800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 92.9700000 0.0000000 0.2527900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 34.5900000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1200000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 5.3460000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2.2730000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4841000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1849000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 7 0 3074.0000000 0.0219980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 725.7000000 0.1810200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 231.5000000 0.8622300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 86.4500000 0.0000000 0.3415500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 35.5500000 0.0000000 0.5025500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1400000 0.0000000 0.2645300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 15.1400000 0.0000000 0.0000000 0.0716700 0.0000000 0.0000000 0.0000000 0.0000000 8.0310000 0.0000000 0.0000000 0.3970800 0.0000000 0.0000000 0.0000000 0.0000000 3.7990000 0.0000000 0.0000000 0.5876200 0.0000000 0.0000000 0.0000000 0.0000000 1.8490000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8676000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3329000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1199000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 6 3 0 122.5000000 0.0233770 0.0000000 0.0000000 35.3700000 0.1461000 0.0000000 0.0000000 12.3900000 0.4223000 0.0000000 0.0000000 4.4960000 0.5945200 0.0000000 0.0000000 1.5460000 0.0000000 1.0000000 0.0000000 0.3950000 0.0000000 0.0000000 1.0000000 ergo-3.8/basis/pV6Z0000644000175000017500000003451213427502153011101 00000000000000$Basis = pV6Z $ $Elements supported $H C N O $ $Note: an error was discovered in the carbon basis set published in J. Chem. $Phys. 101, (1994). That error has been corrected in this version of the basis. $ $This collection of basis sets was designed to mimic and extend the correlation $consistent sets. These sets were created before the official cc-pV6Z sets were $developed. $ $ REFERENCE $Elements References $-------- ---------- $H: T. H. Dunning, Jr., (to be published). $C: A.D. Pradhan, H. Partridge and C.W. Bauschlicher, Jr., J. Chem. $ Phys. 101, 3857 (1994) with correction to the p set. $O: (s,p) set from H. Partridge, (d,f,g) from T.H. Dunning, Jr., $ (h,i) from D. Feller. $N: C.W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 100, $ 4329 (1994). ************************************************************************ a 1 $ HYDROGEN (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h] $ S-TYPE FUNCTIONS 10 6 0 1776.775560 0.00004400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 254.017712 0.00037200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.698039 0.00209400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.018344 0.00886300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.915078 0.03054000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.794924 0.09034200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.710716 0.21323900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.304802 0.35235000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.138046 0.33965700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.062157 0.10733000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 5 0 4.395000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.995000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.906000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.411000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.186600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.974000 1.00000000 0.00000000 0.00000000 0.00000000 2.215000 0.00000000 1.00000000 0.00000000 0.00000000 0.986000 0.00000000 0.00000000 1.00000000 0.00000000 0.439000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 3.665000 1.00000000 0.00000000 0.00000000 1.619000 0.00000000 1.00000000 0.00000000 0.715000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 3.448000 1.00000000 0.00000000 1.312000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 1 1 0 2.758000 1.00000000 a 6 $ CARBON (16s,11p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 16 7 0 312229.000000 0.00000600 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 46749.690000 0.00004400 0.00000900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 10638.550000 0.00023200 0.00004900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 3013.287000 0.00097900 0.00020900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 983.046400 0.00355000 0.00076000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 354.887700 0.01143900 0.00245400 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 138.403400 0.03300200 0.00720200 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 57.361840 0.08399600 0.01879500 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 24.928380 0.18068400 0.04324900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 11.229640 0.30498900 0.08262100 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 5.201549 0.34128800 0.12851800 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 2.426564 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.967344 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.445599 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.197122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.086347 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 $ P-TYPE FUNCTIONS 11 6 0 478.641500 0.00006200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 113.418400 0.00053700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.816230 0.00292600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.964920 0.01150300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.780787 0.03572100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.543594 0.09312000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.173779 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.553675 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.262173 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.123617 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.056671 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 5.558400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.316000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.965000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.402083 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.167535 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 2.862909 1.00000000 0.00000000 0.00000000 0.00000000 1.192879 0.00000000 1.00000000 0.00000000 0.00000000 0.497033 0.00000000 0.00000000 1.00000000 0.00000000 0.207097 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 3.126000 1.00000000 0.00000000 0.00000000 1.340000 0.00000000 1.00000000 0.00000000 0.558333 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 1.905510 1.00000000 0.00000000 0.793962 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 1 1 0 1.509000 1.00000000 a7 $ NITROGEN (16s,11p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 16 7 0 432381.100000 0.00000600 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 64743.420000 0.00004300 0.00001000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 14733.700000 0.00022900 0.00005000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 4173.254000 0.00096500 0.00021300 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 1361.477000 0.00350000 0.00077500 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 491.504900 0.01128400 0.00250400 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 191.685700 0.03259900 0.00736200 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 79.454990 0.08323000 0.01928600 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 34.549680 0.17993000 0.04469900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 15.586730 0.30495500 0.08604800 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 7.235444 0.34115900 0.13324900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 3.383739 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 1.369728 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.625089 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.274819 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.119209 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 $ P-TYPE FUNCTIONS 11 6 0 673.555600 0.00006400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 159.584500 0.00056200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.801700 0.00308500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.673430 0.01229800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.175345 0.03862500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.616131 0.09981500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.673414 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.789246 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.372339 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.174038 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.078681 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 7.678080 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.199200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.333000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.555417 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.231424 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 4.008073 1.00000000 0.00000000 0.00000000 0.00000000 1.670030 0.00000000 1.00000000 0.00000000 0.00000000 0.695846 0.00000000 0.00000000 1.00000000 0.00000000 0.289936 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 4.063200 1.00000000 0.00000000 0.00000000 1.693000 0.00000000 1.00000000 0.00000000 0.705417 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 2.779253 1.00000000 0.00000000 1.158022 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 1 1 0 2.222000 1.00000000 a 8 $ OXYGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i] $ S-TYPE FUNCTIONS 16 7 0 570979.800000 0.00000600 -0.00000100 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 85496.900000 0.00004300 -0.00001000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 19456.650000 0.00022700 -0.00005100 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 5511.030000 0.00095700 -0.00021700 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 1797.919000 0.00347200 -0.00079100 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 649.067700 0.01119600 -0.00255900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 253.138600 0.03237500 -0.00753000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 104.937900 0.08283500 -0.01978200 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 45.650360 0.17966800 -0.04608600 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 20.617620 0.30520100 -0.08918900 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 9.586759 0.34088900 -0.13755000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 4.492510 0.17742200 -0.10510800 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 1.836943 0.02047000 0.14478400 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.834803 -0.00095900 0.44160000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.365722 0.00105300 0.44454500 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.157034 -0.00009600 0.12823200 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 $ P-TYPE FUNCTIONS 10 6 0 525.763800 0.00016700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.630600 0.00143300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.343000 0.00754800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.178310 0.02860100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.245039 0.08436100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.732624 0.18742700 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.227200 0.29795300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.549190 0.33862300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.241776 0.24723300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.102505 0.07002400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 7.700200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.362500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.468400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.641200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.280000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 6.253700 1.00000000 0.00000000 0.00000000 0.00000000 2.708400 0.00000000 1.00000000 0.00000000 0.00000000 1.172900 0.00000000 0.00000000 1.00000000 0.00000000 0.508000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 5.001700 1.00000000 0.00000000 0.00000000 2.115800 0.00000000 1.00000000 0.00000000 0.895000 0.00000000 0.00000000 1.00000000 $ H-TYPE FUNCTIONS 2 2 0 4.020700 1.00000000 0.00000000 1.553000 0.00000000 1.00000000 $ I-TYPE FUNCTIONS 1 1 0 2.600000 1.00000000 ergo-3.8/basis/ano-50000644000175000017500000157403713427502153011227 00000000000000****************************************************************************** /H.ANO-DK3.Tsuchiya.6s.1s. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * HYDROGEN: H * * =========== * * Reference state: * * The atomic ground state, H(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 1 * s-type functions 6 1 82.932759 12.452437 2.8330596 0.8000103 0.2585949 0.0899691 0.002004 0.015289 0.075317 0.256335 0.497619 0.296756 ****************************************************************************** /He.ANO-DK3.Tsuchiya.6s.1s. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * HELIUM: He * * ========== * * Reference state: * * The atomic ground state, He(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 2 * s-type functions 6 1 234.23121 35.178392 7.9910313 2.2124420 0.6670661 0.2089479 0.002610 0.019551 0.091018 0.272014 0.478009 0.307820 ****************************************************************************** /Li.ANO-DK3.Tsuchiya.12s.2s. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * LITHIUM: Li * * =========== * * Reference state: * * The atomic ground state, Li(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 3 * s-type functions 12 2 7237.4275 1079.7167 245.50191 69.535877 22.661995 8.1311063 3.1001323 1.2283838 0.4939501 0.0930771 0.0459589 0.0214983 0.000129 -0.000020 0.000845 -0.000132 0.004311 -0.000676 0.017630 -0.002774 0.059284 -0.009499 0.158710 -0.026304 0.315901 -0.057209 0.401154 -0.095162 0.199259 -0.121571 0.009648 0.301179 -0.005240 0.551104 0.001708 0.251236 ****************************************************************************** /Be.ANO-DK3.Tsuchiya.12s.2s. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * BERYLLIUM: Be * * ============= * * Reference state: * * The atomic ground state, Be(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 4 * s-type functions 12 2 14682.369 2181.9292 495.72119 140.41641 45.765949 16.453927 6.3169932 2.5345931 1.0353655 0.2527925 0.1051643 0.0426068 0.000130 -0.000024 0.000766 -0.000140 0.003823 -0.000696 0.015604 -0.002884 0.053063 -0.009852 0.145794 -0.028640 0.302684 -0.063787 0.404690 -0.117195 0.222259 -0.121094 0.012979 0.253516 -0.004694 0.581829 0.001244 0.291645 ****************************************************************************** /B.ANO-DK3.Tsuchiya.12s8p.2s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * BORON: B * * ======== * * Reference state: * * The atomic ground state, B(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 5 * s-type functions 12 2 1348056.0 12257.850 1806.6410 406.47600 113.99080 36.850240 13.110910 4.9649870 1.9365210 0.5037751 0.2060732 0.0788848 0.000009 -0.000002 0.000279 -0.000056 0.001715 -0.000346 0.008680 -0.001767 0.035153 -0.007204 0.113234 -0.024222 0.273069 -0.062778 0.425967 -0.126926 0.280380 -0.145806 0.023210 0.213749 -0.006585 0.587021 0.001784 0.334424 * p-type functions 8 1 10414.650 34.853960 8.1604000 2.4504900 0.8456454 0.3153533 0.1173141 0.0435598 0.000001 0.002472 0.016946 0.072036 0.213382 0.403240 0.417570 0.110662 ****************************************************************************** /C.ANO-DK3.Tsuchiya.12s8p.2s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CARBON: C * * ========= * * Reference state: * * The atomic ground state, C(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 6 * s-type functions 12 2 45124.820 6196.1920 1378.2820 384.07490 122.53810 43.028190 16.267920 6.4817410 2.6444920 0.7380366 0.2905956 0.1126371 0.000129 -0.000028 0.000672 -0.000144 0.003144 -0.000669 0.012964 -0.002804 0.045968 -0.009976 0.133571 -0.030789 0.293717 -0.073103 0.411803 -0.140463 0.238910 -0.128176 0.018075 0.273460 -0.003917 0.583142 0.001219 0.288062 * p-type functions 8 1 245256.70 58.932910 13.755350 4.2164940 1.4937720 0.5638788 0.2171196 0.0804782 0.000000 0.002256 0.016441 0.069294 0.205024 0.378324 0.410345 0.161692 ****************************************************************************** /N.ANO-DK3.Tsuchiya.12s8p.2s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NITROGEN: N * * =========== * * Reference state: * * The atomic ground state, N(4S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 7 * s-type functions 12 2 48826.840 7224.7520 1634.7500 462.57430 151.11380 54.494730 21.114050 8.6208790 3.5983780 1.0772050 0.4225837 0.1594364 0.000174 -0.000038 0.000823 -0.000182 0.003764 -0.000830 0.014974 -0.003356 0.050800 -0.011450 0.141614 -0.034050 0.299794 -0.078510 0.402095 -0.145915 0.225769 -0.121298 0.018118 0.268268 -0.002932 0.582965 0.001006 0.298250 * p-type functions 8 1 562.95490 79.426320 20.132560 6.3655350 2.2806870 0.8644722 0.3291943 0.1206982 0.000135 0.002324 0.016095 0.068473 0.201675 0.373949 0.409345 0.175982 ****************************************************************************** /O.ANO-DK3.Tsuchiya.12s8p.2s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * OXYGEN: O * * ========= * * Reference state: * * The atomic ground state, O(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 8 * s-type functions 12 2 109234.90 15421.330 3272.8280 870.10720 268.27060 91.492820 33.617400 13.046480 5.2035230 1.4774290 0.5777521 0.2126743 0.000122 -0.000028 0.000540 -0.000123 0.002451 -0.000556 0.010267 -0.002366 0.037796 -0.008706 0.116606 -0.028501 0.277352 -0.072802 0.421899 -0.149125 0.267781 -0.139543 0.024102 0.265278 -0.004478 0.589826 0.001469 0.295546 * p-type functions 8 1 366.40670 66.279560 18.745580 6.4268600 2.4445130 0.9577170 0.3688401 0.1364496 0.000396 0.004715 0.026307 0.096310 0.238455 0.377741 0.368963 0.149553 ****************************************************************************** /F.ANO-DK3.Tsuchiya.12s8p.2s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * FLUORINE: F * * =========== * * Reference state: * * The atomic ground state, F(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 9 * s-type functions 12 2 110495.50 15883.580 3549.2390 989.69550 319.32050 113.37070 42.968910 16.933990 6.7785120 1.9343030 0.7504714 0.2732082 0.000163 -0.000038 0.000692 -0.000161 0.002907 -0.000673 0.011374 -0.002680 0.039374 -0.009268 0.115782 -0.028998 0.270839 -0.072721 0.417810 -0.150461 0.273889 -0.142105 0.026272 0.267176 -0.004762 0.592663 0.001602 0.292788 * p-type functions 8 1 345.19790 74.125440 22.561850 7.9804130 3.0727400 1.2100660 0.4643247 0.1692300 0.000612 0.005627 0.028893 0.103198 0.245740 0.374240 0.360301 0.151270 ****************************************************************************** /Ne.ANO-DK3.Tsuchiya.12s8p.2s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NEON: Ne * * ======== * * Reference state: * * The atomic ground state, Ne(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 10 * s-type functions 12 2 100277.03 15024.777 3419.4243 968.33099 315.76162 113.81543 44.142643 18.081932 7.5854437 2.3503864 0.9055244 0.3315189 0.000230 -0.000054 0.000944 -0.000223 0.003917 -0.000921 0.015044 -0.003603 0.050681 -0.012201 0.141556 -0.036541 0.301570 -0.085179 0.401437 -0.158124 0.222796 -0.116016 0.019150 0.296501 -0.002269 0.586188 0.000976 0.273574 * p-type functions 8 1 298.74009 70.702612 22.515939 8.2802704 3.2879672 1.3221027 0.5174365 0.1919839 0.001090 0.008466 0.039680 0.127314 0.269181 0.371234 0.329804 0.128107 ****************************************************************************** /Na.ANO-DK3.Tsuchiya.16s11p.3s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SODIUM: Na * * ========== * * Reference state: * * The atomic ground state, Na(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 11 * s-type functions 16 3 505377900 354909.50 49559.050 10648.830 2864.1880 899.95120 315.21240 119.99330 48.706540 20.732000 8.9898210 3.0107970 1.2157860 0.4807489 0.0594971 0.0237149 0.000001 -0.000000 0.000000 0.000105 -0.000026 -0.000004 0.000397 -0.000097 -0.000015 0.001492 -0.000367 -0.000055 0.005539 -0.001358 -0.000205 0.019302 -0.004822 -0.000723 0.059879 -0.015122 -0.002291 0.154928 -0.042095 -0.006330 0.307481 -0.092745 -0.014257 0.384070 -0.162137 -0.024868 0.204914 -0.111290 -0.018402 0.018926 0.284991 0.052075 -0.002010 0.584998 0.114795 0.001017 0.282587 0.167481 -0.000167 0.005162 -0.632693 0.000084 -0.001757 -0.466039 * p-type functions 11 1 1203.9210 279.18010 89.503960 33.513740 13.784940 6.0591920 2.7675380 1.2969130 0.6417103 0.3314239 0.1515687 0.000170 0.001358 0.007302 0.028868 0.087488 0.192810 0.296655 0.315816 0.217486 0.092869 0.013176 ****************************************************************************** /Mg.ANO-DK3.Tsuchiya.16s11p.3s1p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * MAGNESIUM: Mg * * ============= * * Reference state: * * The atomic ground state, Mg(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 12 * s-type functions 16 3 1694068.0 192336.90 39966.580 10658.150 3203.1780 1064.4670 385.24090 149.66940 61.396250 26.307710 11.481140 4.1640140 1.7538990 0.7137424 0.1131305 0.0407210 0.000041 -0.000010 -0.000002 0.000162 -0.000041 -0.000008 0.000506 -0.000128 -0.000025 0.001660 -0.000423 -0.000082 0.005695 -0.001449 -0.000279 0.018909 -0.004881 -0.000944 0.056929 -0.014934 -0.002873 0.146414 -0.040909 -0.007964 0.294823 -0.092019 -0.017870 0.383398 -0.161485 -0.032514 0.223238 -0.131424 -0.026420 0.025229 0.218799 0.047770 -0.002103 0.582854 0.161281 0.001118 0.349403 0.201733 -0.000174 0.010099 -0.596193 0.000077 -0.003191 -0.532735 * p-type functions 11 1 1213.4440 274.66330 87.111880 32.753450 13.630200 6.0397180 2.7455230 1.2383500 0.9013199 0.5851599 0.2300177 -0.000248 -0.002054 -0.010890 -0.041194 -0.116998 -0.237310 -0.338871 -0.344138 0.036907 -0.167518 -0.018431 ****************************************************************************** /Al.ANO-DK3.Tsuchiya.16s11p.3s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ALUMINUM: Al * * ============ * * Reference state: * * The atomic ground state, Al(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 13 * s-type functions 16 3 1462948.0 191526.20 37762.870 9845.7790 3071.1180 1070.8940 406.89400 165.95320 70.830320 31.078560 13.714470 5.1101110 2.2218860 0.9387697 0.1821758 0.0651496 0.000053 -0.000014 -0.000003 0.000199 -0.000052 -0.000012 0.000685 -0.000179 -0.000041 0.002188 -0.000574 -0.000133 0.007016 -0.001840 -0.000423 0.021838 -0.005819 -0.001354 0.061208 -0.016603 -0.003810 0.147709 -0.042794 -0.010064 0.288261 -0.093282 -0.021577 0.376351 -0.163646 -0.040113 0.224635 -0.135626 -0.032019 0.026922 0.208374 0.052398 -0.002184 0.578105 0.206690 0.001154 0.362357 0.231768 -0.000195 0.013112 -0.626260 0.000076 -0.003354 -0.531655 * p-type functions 11 2 1347.8230 313.20780 97.617320 35.127490 13.850100 5.7392250 2.4003200 0.9956150 0.3366785 0.1211917 0.0424882 0.000288 -0.000052 0.002301 -0.000414 0.012923 -0.002339 0.052903 -0.009632 0.157272 -0.029325 0.315716 -0.059575 0.403679 -0.080881 0.255122 -0.049664 0.032720 0.196393 -0.003220 0.553035 0.001228 0.399067 ****************************************************************************** /Si.ANO-DK3.Tsuchiya.16s11p.3s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SILICON: Si * * =========== * * Reference state: * * The atomic ground state, Si(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 14 * s-type functions 16 3 1453205.0 183024.60 37505.200 9899.2510 3067.3790 1068.8040 406.15850 164.87680 70.465290 31.359840 14.240230 5.5168310 2.4571510 1.0999210 0.2572950 0.0915321 0.000067 -0.000018 -0.000005 0.000249 -0.000067 -0.000017 0.000818 -0.000219 -0.000056 0.002639 -0.000709 -0.000182 0.008516 -0.002292 -0.000584 0.026193 -0.007170 -0.001856 0.072965 -0.020439 -0.005198 0.172511 -0.052089 -0.013666 0.314818 -0.108641 -0.027866 0.359973 -0.172931 -0.048045 0.179255 -0.107310 -0.026774 0.018458 0.267965 0.074796 -0.001192 0.574815 0.258252 0.000787 0.308051 0.212354 -0.000143 0.011795 -0.648728 0.000046 -0.002236 -0.531227 * p-type functions 11 2 1761.4500 352.27440 103.83810 36.926340 14.694410 6.2293350 2.7058220 1.1769120 0.4186666 0.1604789 0.0592978 0.000283 -0.000061 0.002754 -0.000586 0.016038 -0.003469 0.064241 -0.013908 0.179280 -0.040321 0.331377 -0.074452 0.388728 -0.097629 0.217379 -0.032661 0.024614 0.271829 -0.002077 0.552658 0.000880 0.319287 ****************************************************************************** /P.ANO-DK3.Tsuchiya.16s11p.3s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PHOSPHORUS: P * * ============= * * Reference state: * * The atomic ground state, P(4S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 15 * s-type functions 16 3 1460247.0 183574.60 37467.910 9873.3730 3062.3380 1067.6600 406.18090 164.96500 70.411130 31.296320 14.259500 5.5701620 2.4627800 1.1410240 0.3311820 0.1180056 0.000080 -0.000022 -0.000006 0.000298 -0.000082 -0.000022 0.000982 -0.000268 -0.000074 0.003160 -0.000868 -0.000239 0.010149 -0.002791 -0.000763 0.031008 -0.008699 -0.002413 0.085139 -0.024525 -0.006708 0.196305 -0.061676 -0.017363 0.339684 -0.124595 -0.034538 0.343643 -0.183200 -0.055142 0.135468 -0.065589 -0.016206 0.010075 0.372831 0.119991 -0.000212 0.573149 0.324215 0.000336 0.200533 0.133755 -0.000082 0.007064 -0.680554 0.000016 -0.000675 -0.511216 * p-type functions 11 2 2088.2410 449.94810 134.83760 47.843450 18.974450 7.9999640 3.4517080 1.4990910 0.5441633 0.2117793 0.0794103 0.000274 -0.000066 0.002360 -0.000558 0.013865 -0.003342 0.057287 -0.013780 0.167082 -0.041933 0.327529 -0.082262 0.400756 -0.112705 0.224604 -0.032745 0.025094 0.304704 -0.002002 0.551641 0.000715 0.286663 ****************************************************************************** /S.ANO-DK3.Tsuchiya.16s11p.3s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SULFUR: S * * ========= * * Reference state: * * The atomic ground state, S(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 16 * s-type functions 16 3 1462490.0 183186.00 37362.930 9835.6230 3056.1810 1066.6020 405.70210 165.15130 70.536460 31.093080 13.786740 5.6284700 2.4316130 1.0160220 0.3887904 0.1418236 0.000095 -0.000026 -0.000008 0.000355 -0.000099 -0.000029 0.001167 -0.000325 -0.000094 0.003746 -0.001047 -0.000305 0.011944 -0.003351 -0.000972 0.036317 -0.010402 -0.003039 0.098235 -0.029083 -0.008456 0.219377 -0.071458 -0.021181 0.359791 -0.140674 -0.041833 0.324901 -0.189586 -0.060123 0.096267 -0.013252 -0.001770 0.003081 0.472735 0.178392 0.001193 0.559335 0.380591 -0.000357 0.101369 0.012638 0.000116 -0.001298 -0.717014 -0.000042 0.001043 -0.455310 * p-type functions 11 2 2028.2170 462.07420 147.52100 55.026120 22.478250 9.6724070 4.2437700 1.8672210 0.6857164 0.2621747 0.0950727 0.000364 0.000093 0.002782 0.000704 0.014534 0.003766 0.056575 0.014573 0.162316 0.043897 0.320472 0.086436 0.400396 0.122335 0.230164 0.029549 0.026826 -0.327071 -0.001649 -0.543918 0.000941 -0.279249 ****************************************************************************** /Cl.ANO-DK3.Tsuchiya.16s11p.3s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CHLORINE: Cl * * ============ * * Reference state: * * The atomic ground state, Cl(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 17 * s-type functions 16 3 1468138.0 181614.20 37093.820 9830.1760 3053.5910 1065.6650 405.23290 165.11050 70.764460 30.964810 12.781670 5.6325000 2.4608260 0.8327700 0.3842600 0.1520748 0.000112 -0.000032 -0.000010 0.000421 -0.000119 -0.000036 0.001370 -0.000387 -0.000117 0.004373 -0.001241 -0.000376 0.013938 -0.003984 -0.001208 0.042052 -0.012258 -0.003717 0.112264 -0.034151 -0.010426 0.242243 -0.081549 -0.025050 0.372817 -0.155938 -0.049228 0.301882 -0.187558 -0.061238 0.066072 0.055617 0.018929 -0.002939 0.544075 0.241565 0.002365 0.496805 0.376312 -0.000964 0.055875 -0.197150 0.000497 -0.009458 -0.692566 -0.000136 0.002468 -0.328496 * p-type functions 11 2 2182.6550 467.49890 144.75210 53.805760 22.302900 9.7571330 4.3889950 1.9935790 0.7822929 0.3036050 0.1114444 0.000431 0.000117 0.003585 0.000963 0.019061 0.005217 0.070997 0.019501 0.189028 0.054379 0.343374 0.099441 0.381684 0.125926 0.183321 -0.005971 0.018351 -0.363899 0.000160 -0.522670 0.000680 -0.251979 ****************************************************************************** /Ar.ANO-DK3.Tsuchiya.16s11p.3s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ARGON: Ar * * ========= * * Reference state: * * The atomic ground state, Ar(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 18 * s-type functions 16 3 905946.54 135678.33 30875.153 8743.5747 2851.5182 1028.7890 400.62368 165.43793 71.440876 31.593420 12.909758 5.9392494 2.6826989 0.9434561 0.4251171 0.1717935 0.000179 -0.000051 -0.000016 0.000572 -0.000164 -0.000051 0.001786 -0.000513 -0.000160 0.005464 -0.001573 -0.000491 0.016748 -0.004871 -0.001528 0.048758 -0.014459 -0.004525 0.125630 -0.039233 -0.012410 0.262266 -0.091210 -0.028954 0.376958 -0.167943 -0.055303 0.270511 -0.175122 -0.059108 0.049643 0.108856 0.038473 -0.003511 0.563131 0.277299 0.002157 0.445570 0.358696 -0.000854 0.044666 -0.278329 0.000402 -0.005731 -0.680834 -0.000115 0.001796 -0.280651 * p-type functions 11 2 1868.8067 442.94722 143.19547 54.013866 22.378905 9.7396561 4.3610083 1.9585564 0.8255552 0.3296151 0.1242153 0.000646 0.000181 0.004635 0.001297 0.023310 0.006608 0.084816 0.024394 0.218550 0.065364 0.373972 0.115232 0.364362 0.122758 0.128413 -0.066023 0.006958 -0.403696 0.000811 -0.489775 -0.000146 -0.208580 ****************************************************************************** /K.ANO-DK3.Tsuchiya.20s15p.4s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * POTASSIUM: K * * ============ * * Reference state: * * The atomic ground state, K(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 19 * s-type functions 20 4 14612300. 1741461.0 336176.10 84319.950 25264.470 8625.9150 3220.9340 1285.7860 543.60000 240.31470 109.70850 51.441940 24.486550 10.391780 4.9151520 2.3731580 0.8729544 0.3752636 0.1671590 0.0276776 0.000027 -0.000008 -0.000003 -0.000000 0.000096 -0.000028 -0.000009 -0.000002 0.000287 -0.000083 -0.000027 -0.000005 0.000787 -0.000228 -0.000075 -0.000015 0.002080 -0.000604 -0.000199 -0.000038 0.005520 -0.001614 -0.000534 -0.000104 0.014921 -0.004385 -0.001442 -0.000275 0.039204 -0.011777 -0.003914 -0.000768 0.094538 -0.029378 -0.009695 -0.001832 0.197597 -0.067120 -0.022656 -0.004491 0.321585 -0.128342 -0.043314 -0.008080 0.324405 -0.182290 -0.065658 -0.013491 0.142293 -0.081280 -0.027830 -0.003931 0.013840 0.322252 0.132650 0.022615 -0.000578 0.577064 0.383029 0.088317 0.000463 0.250109 0.203063 0.027998 -0.000211 0.016890 -0.568106 -0.110032 0.000070 -0.001662 -0.593911 -0.283218 -0.000030 0.000865 -0.091076 -0.037283 0.000003 -0.000084 -0.001019 1.075919 * p-type functions 15 2 110820.40 14565.150 3330.8110 1019.0310 367.97120 147.80250 64.062590 29.418030 13.980790 6.7780980 3.3199720 1.5460510 0.7106787 0.3179293 0.1337293 0.000006 -0.000002 0.000042 -0.000013 0.000246 -0.000075 0.001302 -0.000399 0.005947 -0.001819 0.022620 -0.007009 0.070156 -0.022030 0.169829 -0.055244 0.302526 -0.100978 0.362500 -0.131348 0.224150 -0.048204 0.043728 0.229263 0.000195 0.459966 0.000692 0.379187 -0.000158 0.089673 ****************************************************************************** /Ca.ANO-DK3.Tsuchiya.20s15p.4s2p. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CALCIUM: Ca * * =========== * * Reference state: * * The atomic ground state, Ca(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 20 * s-type functions 20 4 15429060. 1717766.0 325290.80 83104.290 25219.110 8662.8000 3220.9670 1283.7380 543.45920 240.83900 109.96770 51.344530 24.284190 10.500930 4.9229230 2.3406070 0.9214525 0.3826710 0.0653329 0.0261845 0.000030 -0.000009 -0.000003 -0.000001 0.000115 -0.000034 -0.000012 -0.000003 0.000337 -0.000099 -0.000034 -0.000008 0.000901 -0.000264 -0.000091 -0.000022 0.002363 -0.000695 -0.000239 -0.000057 0.006275 -0.001857 -0.000642 -0.000154 0.017045 -0.005076 -0.001749 -0.000418 0.044369 -0.013534 -0.004703 -0.001126 0.105352 -0.033390 -0.011565 -0.002762 0.214812 -0.075074 -0.026522 -0.006368 0.335653 -0.140383 -0.049991 -0.011973 0.309844 -0.186568 -0.070704 -0.017147 0.112198 -0.043706 -0.015192 -0.003539 0.007660 0.400637 0.184549 0.045566 0.000349 0.569404 0.437429 0.116378 -0.000034 0.176124 0.107128 0.024839 -0.000042 0.007943 -0.709071 -0.229804 -0.000015 0.000469 -0.524151 -0.335194 0.000001 0.000072 -0.014673 0.671464 -0.000000 -0.000030 0.004613 0.491980 * p-type functions 15 2 51912.480 8887.8330 2423.3700 833.83440 329.65730 142.47560 65.465540 31.433170 15.494100 7.7651150 3.9249850 1.9243700 0.9138395 0.4202105 0.1757597 0.000015 -0.000005 0.000085 -0.000028 0.000436 -0.000142 0.001990 -0.000651 0.007867 -0.002580 0.026517 -0.008800 0.075258 -0.025409 0.171369 -0.059799 0.294458 -0.105979 0.349350 -0.135324 0.222363 -0.054979 0.049878 0.213327 0.001592 0.465783 0.000460 0.389836 -0.000115 0.085280 ****************************************************************************** /Sc.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SCANDIUM: Sc * * ============ * * Reference state: * * The atomic ground state, Sc(2D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 21 * s-type functions 20 4 12809350. 1543198.0 309741.60 82804.010 25477.230 8662.3970 3209.4240 1277.8540 544.18700 241.56850 110.06900 51.222490 23.850440 10.651950 4.9512770 2.2012840 0.9952089 0.4260318 0.0763491 0.0296666 0.000039 -0.000011 -0.000004 -0.000001 0.000137 -0.000041 -0.000014 -0.000003 0.000386 -0.000114 -0.000040 -0.000010 0.001002 -0.000297 -0.000105 -0.000025 0.002673 -0.000795 -0.000280 -0.000067 0.007168 -0.002145 -0.000757 -0.000180 0.019390 -0.005849 -0.002065 -0.000492 0.049888 -0.015435 -0.005467 -0.001300 0.115876 -0.037452 -0.013320 -0.003177 0.232538 -0.083518 -0.030081 -0.007158 0.346748 -0.152305 -0.056100 -0.013461 0.291467 -0.186331 -0.072006 -0.017216 0.086504 -0.000815 0.000097 -0.000234 0.002966 0.467157 0.238043 0.060112 0.001162 0.548791 0.457647 0.120310 -0.000486 0.118213 0.001382 -0.002195 0.000163 -0.000776 -0.727883 -0.247560 -0.000076 0.001953 -0.471830 -0.305926 0.000015 -0.000215 -0.013189 0.655052 -0.000006 0.000096 0.003909 0.510217 * p-type functions 15 2 52100.920 8878.3560 2420.2830 833.95720 329.71210 142.48480 65.473930 31.440280 15.489910 7.7698220 3.9262920 1.9039380 0.9066862 0.4223046 0.1753043 0.000018 -0.000006 0.000103 -0.000035 0.000528 -0.000177 0.002400 -0.000811 0.009429 -0.003191 0.031456 -0.010803 0.087684 -0.030682 0.193051 -0.070075 0.316398 -0.118818 0.342386 -0.138652 0.183904 -0.011779 0.031648 0.288373 0.000578 0.478826 0.000388 0.316722 -0.000069 0.052069 * d-type functions 9 1 125.98350 36.094410 13.193220 5.2908960 2.2767190 0.9978463 0.4322448 0.1810401 0.0705568 0.000780 0.006826 0.030820 0.096013 0.211296 0.318316 0.353538 0.262493 0.087246 ****************************************************************************** /Ti.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TITANIUM: Ti * * ============ * * Reference state: * * The atomic ground state, Ti(3F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 22 * s-type functions 20 4 16528400. 1855243.0 342340.70 83105.730 24246.960 8130.0170 3047.9930 1249.9940 546.15680 248.48620 116.29540 55.604170 26.720930 12.459630 6.0568740 2.9410320 1.1928670 0.4998581 0.0834067 0.0320016 0.000037 -0.000011 -0.000004 -0.000001 0.000141 -0.000042 -0.000015 -0.000003 0.000432 -0.000129 -0.000046 -0.000011 0.001205 -0.000361 -0.000129 -0.000030 0.003249 -0.000976 -0.000349 -0.000081 0.008646 -0.002614 -0.000938 -0.000219 0.022457 -0.006863 -0.002456 -0.000572 0.055119 -0.017292 -0.006239 -0.001455 0.123569 -0.040710 -0.014662 -0.003421 0.236740 -0.086919 -0.031997 -0.007476 0.337893 -0.152618 -0.056843 -0.013334 0.277738 -0.179818 -0.071767 -0.016898 0.085856 -0.007437 -0.000356 -0.000155 0.004166 0.419196 0.208599 0.051165 0.000993 0.545725 0.452319 0.116888 -0.000316 0.169151 0.075841 0.017415 0.000049 0.007701 -0.720954 -0.236265 -0.000043 0.000704 -0.509761 -0.308752 0.000007 0.000026 -0.015289 0.651287 -0.000003 -0.000008 0.004818 0.505732 * p-type functions 15 2 47945.460 8268.5230 2266.6380 782.83370 310.41640 134.54730 62.287110 30.404530 15.575050 8.4317700 4.6479770 2.4502470 1.2018010 0.5592001 0.2347965 0.000023 -0.000008 0.000136 -0.000047 0.000699 -0.000240 0.003164 -0.001091 0.012256 -0.004257 0.039965 -0.014054 0.105948 -0.038278 0.213984 -0.079863 0.306513 -0.119782 0.295665 -0.120952 0.174829 -0.024524 0.042694 0.227961 0.002354 0.463925 0.000419 0.374687 -0.000021 0.081083 * d-type functions 9 1 171.27790 47.911700 17.369540 6.9694200 3.0103480 1.3292270 0.5789586 0.2444155 0.0955911 0.000598 0.005692 0.027735 0.089536 0.205593 0.320601 0.357716 0.261500 0.086717 ****************************************************************************** /V.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * VANADIUM: V * * =========== * * Reference state: * * The atomic ground state, V(4F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 23 * s-type functions 20 4 16668050. 1856605.0 341192.60 82515.820 24055.780 8076.2020 3038.1510 1250.3670 546.60870 248.55880 116.41900 55.484730 26.329490 12.524240 6.0680070 2.8832020 1.2633840 0.5376609 0.0925067 0.0346811 0.000042 -0.000013 -0.000005 -0.000001 0.000159 -0.000048 -0.000017 -0.000004 0.000490 -0.000148 -0.000053 -0.000012 0.001369 -0.000414 -0.000150 -0.000034 0.003680 -0.001116 -0.000404 -0.000092 0.009739 -0.002973 -0.001078 -0.000246 0.025059 -0.007746 -0.002810 -0.000642 0.060931 -0.019356 -0.007054 -0.001607 0.135330 -0.045439 -0.016635 -0.003807 0.252597 -0.095253 -0.035428 -0.008082 0.343289 -0.162692 -0.062046 -0.014310 0.257825 -0.174681 -0.070375 -0.016104 0.065413 0.038112 0.017635 0.003734 0.001788 0.477178 0.259695 0.063525 0.000946 0.514497 0.454470 0.114434 -0.000329 0.118969 -0.020436 -0.007474 0.000059 0.003753 -0.734434 -0.243310 -0.000040 0.001042 -0.461411 -0.281602 0.000006 -0.000032 -0.012433 0.636482 -0.000003 0.000017 0.003681 0.519796 * p-type functions 15 2 47689.830 8218.3390 2263.7380 784.02370 310.13700 134.58010 62.327460 30.361920 15.547650 8.4769040 4.7216180 2.4319990 1.1963690 0.5624286 0.2362120 0.000028 -0.000010 0.000163 -0.000057 0.000827 -0.000289 0.003743 -0.001315 0.014432 -0.005104 0.046321 -0.016642 0.120668 -0.044562 0.235968 -0.090478 0.319382 -0.128259 0.276776 -0.114857 0.147452 0.014723 0.030512 0.284991 0.000784 0.466682 0.000579 0.318757 -0.000054 0.056600 * d-type functions 9 1 182.17040 52.710580 19.604460 8.0720930 3.5509370 1.5942780 0.7051272 0.3006525 0.1175785 0.000692 0.006157 0.028829 0.091018 0.206472 0.318295 0.352315 0.259731 0.089364 ****************************************************************************** /Cr.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CHROMIUM: Cr * * ============ * * Reference state: * * The atomic ground state, Cr(7S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 24 * s-type functions 20 4 16720450. 1856233.0 340116.40 82251.290 23952.950 8038.8140 3035.9990 1250.3650 546.81130 248.51830 116.46040 55.596390 25.628230 12.574520 6.1323280 2.7638940 1.2698890 0.5404670 0.0913304 0.0340527 0.000047 -0.000014 -0.000005 -0.000001 0.000180 -0.000055 -0.000020 -0.000004 0.000552 -0.000168 -0.000061 -0.000013 0.001539 -0.000469 -0.000170 -0.000036 0.004143 -0.001267 -0.000460 -0.000098 0.010890 -0.003353 -0.001218 -0.000260 0.027781 -0.008681 -0.003159 -0.000675 0.067224 -0.021615 -0.007886 -0.001682 0.147177 -0.050351 -0.018521 -0.003972 0.268330 -0.103946 -0.038759 -0.008274 0.344389 -0.171401 -0.066075 -0.014297 0.236183 -0.164245 -0.066394 -0.014178 0.050384 0.090317 0.040509 0.008371 -0.001055 0.516226 0.301392 0.069602 0.001520 0.474026 0.432985 0.102143 -0.000630 0.085295 -0.133641 -0.036080 0.000214 -0.000927 -0.732316 -0.238745 -0.000080 0.001602 -0.392547 -0.225988 0.000015 -0.000044 -0.010122 0.604881 -0.000006 0.000167 0.003309 0.536381 * p-type functions 15 2 45934.300 8199.4210 2271.0960 783.80960 309.84540 134.63880 62.371660 30.305360 15.543660 8.5085540 4.7615840 2.4401090 1.1984680 0.5627531 0.2364522 0.000034 -0.000012 0.000191 -0.000067 0.000973 -0.000342 0.004406 -0.001554 0.016837 -0.005982 0.053215 -0.019252 0.136260 -0.050755 0.257445 -0.099905 0.327136 -0.133247 0.257451 -0.103023 0.120487 0.054803 0.021326 0.325031 0.000561 0.451567 0.000545 0.279529 0.000009 0.048801 * d-type functions 9 1 236.90590 61.089050 21.340960 8.3996820 3.5756720 1.5447120 0.6504471 0.2603202 0.0960105 0.000535 0.005913 0.030807 0.101066 0.223345 0.325947 0.341961 0.260491 0.104624 ****************************************************************************** /Mn.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * MANGANESE: Mn * * ============= * * Reference state: * * The atomic ground state, Mn(6S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 25 * s-type functions 20 4 16703496. 1869011.5 339227.63 81300.736 23685.419 7984.1759 3026.3726 1252.0832 547.09397 248.25246 116.46300 55.811828 25.818830 12.574694 6.1616307 2.7822694 1.3119202 0.5889990 0.1097419 0.0396304 0.000053 -0.000016 -0.000006 -0.000001 0.000201 -0.000061 -0.000023 -0.000005 0.000624 -0.000191 -0.000070 -0.000015 0.001742 -0.000535 -0.000197 -0.000043 0.004648 -0.001433 -0.000528 -0.000115 0.012143 -0.003772 -0.001391 -0.000303 0.030661 -0.009671 -0.003577 -0.000782 0.073499 -0.023938 -0.008870 -0.001928 0.159745 -0.055570 -0.020806 -0.004566 0.283053 -0.112956 -0.042854 -0.009317 0.342571 -0.178153 -0.070309 -0.015620 0.212056 -0.151536 -0.062416 -0.013432 0.038372 0.143972 0.066561 0.014006 -0.000735 0.554367 0.351238 0.084520 0.001002 0.416134 0.398795 0.093975 -0.000440 0.061028 -0.234129 -0.060896 0.000143 -0.000474 -0.715012 -0.250014 -0.000058 0.001252 -0.339333 -0.215647 0.000010 -0.000098 -0.007841 0.615353 -0.000004 0.000041 0.002116 0.538374 * p-type functions 15 2 48651.154 8367.3813 2285.2910 786.35173 310.87259 134.69393 62.347613 30.315353 15.400319 8.2292547 4.6458324 2.5983347 0.2861196 0.6692845 1.3704745 0.000038 -0.000014 0.000222 -0.000080 0.001136 -0.000408 0.005105 -0.001842 0.019397 -0.007064 0.060999 -0.022632 0.151887 -0.058264 0.277931 -0.111037 0.342472 -0.145060 0.236986 -0.082735 0.083131 0.095700 0.015338 0.304047 0.000004 0.050714 0.000467 0.284872 0.000917 0.427739 * d-type functions 9 1 201.13773 59.697767 22.712206 9.5508116 4.2791942 1.9492770 0.8723660 0.3751142 0.1474217 0.000934 0.007749 0.034577 0.105241 0.224593 0.325955 0.340056 0.236399 0.076248 ****************************************************************************** /Fe.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * IRON: Fe * * ======== * * Reference state: * * The atomic ground state, Fe(5D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 26 * s-type functions 20 4 67207850. 7313546.0 1289856.0 297297.80 82030.030 25799.180 8956.7480 3359.5960 1341.9500 564.58810 248.37920 113.50840 53.094010 22.315200 10.716860 5.1957180 1.9301770 0.7799610 0.1151095 0.0416610 0.000021 -0.000006 -0.000002 -0.000000 0.000081 -0.000025 -0.000009 -0.000002 0.000249 -0.000077 -0.000029 -0.000006 0.000682 -0.000211 -0.000078 -0.000017 0.001771 -0.000547 -0.000203 -0.000044 0.004545 -0.001412 -0.000526 -0.000113 0.011842 -0.003699 -0.001371 -0.000295 0.031029 -0.009873 -0.003694 -0.000797 0.078177 -0.025609 -0.009526 -0.002049 0.174364 -0.061690 -0.023436 -0.005066 0.307275 -0.125528 -0.047782 -0.010310 0.348221 -0.193953 -0.078751 -0.017172 0.181259 -0.119263 -0.047846 -0.010372 0.021593 0.303379 0.147108 0.032727 -0.001898 0.596131 0.467094 0.111134 0.000840 0.261526 0.180435 0.041353 -0.000305 0.017323 -0.719231 -0.215573 0.000072 -0.000606 -0.539079 -0.285916 -0.000018 0.000293 -0.016101 0.620447 0.000008 -0.000127 0.005260 0.520473 * p-type functions 15 2 48583.310 8366.0940 2284.6350 785.75470 310.94600 134.69170 62.344850 30.292930 15.392230 8.2282760 4.6525990 2.5794920 1.3636890 0.6728342 0.2867754 0.000044 0.000016 0.000259 0.000094 0.001323 0.000481 0.005908 0.002160 0.022261 0.008217 0.069213 0.026095 0.168264 0.065672 0.296995 0.121241 0.342579 0.147531 0.212065 0.060155 0.064865 -0.136653 0.010549 -0.337116 0.000665 -0.411036 0.000409 -0.240774 0.000012 -0.036796 * d-type functions 9 1 273.06550 80.264000 30.241020 12.616500 5.6043950 2.5257040 1.1050130 0.4598499 0.1738600 0.000626 0.005504 0.026917 0.087754 0.203176 0.319086 0.353800 0.264409 0.097113 ****************************************************************************** /Co.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * COBALT: Co * * ========== * * Reference state: * * The atomic ground state, Co(4F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 27 * s-type functions 20 4 68378190. 7369246.0 1295428.0 298106.10 82220.140 25822.900 8963.1840 3362.1020 1342.2380 564.71420 248.26660 113.46470 53.267650 22.577000 10.727370 5.1267590 2.0454520 0.8335569 0.1259556 0.0448906 0.000023 -0.000007 -0.000003 -0.000001 0.000090 -0.000028 -0.000010 -0.000002 0.000277 -0.000086 -0.000032 -0.000007 0.000756 -0.000235 -0.000088 -0.000019 0.001960 -0.000610 -0.000228 -0.000048 0.005026 -0.001573 -0.000589 -0.000125 0.013039 -0.004104 -0.001533 -0.000325 0.034049 -0.010933 -0.004112 -0.000873 0.085123 -0.028197 -0.010584 -0.002246 0.187108 -0.067373 -0.025737 -0.005475 0.320297 -0.134594 -0.051911 -0.011061 0.340357 -0.198685 -0.081317 -0.017432 0.157447 -0.094324 -0.038637 -0.008356 0.015565 0.362716 0.187376 0.041663 -0.001070 0.595323 0.489729 0.114826 0.000486 0.205438 0.105107 0.022829 -0.000212 0.010582 -0.736527 -0.220691 0.000041 0.000524 -0.508485 -0.270407 -0.000010 0.000079 -0.014663 0.603222 0.000005 -0.000030 0.004642 0.537452 * p-type functions 15 2 48963.140 8345.6870 2279.9360 785.83140 310.81170 134.74590 62.332250 30.247970 15.390230 8.2376440 4.6587240 2.5684760 1.3572820 0.6762024 0.2884748 0.000051 0.000019 0.000302 0.000111 0.001528 0.000562 0.006793 0.002511 0.025408 0.009486 0.077877 0.029776 0.185326 0.073436 0.314550 0.130970 0.337409 0.146418 0.187231 0.033738 0.050180 -0.174633 0.007287 -0.362321 0.000608 -0.389549 0.000336 -0.201496 0.000020 -0.027279 * d-type functions 9 1 275.37830 80.658160 30.232990 12.611280 5.6161100 2.5253840 1.1052020 0.4614834 0.1755098 0.000765 0.006723 0.032326 0.102154 0.223574 0.328820 0.342010 0.242290 0.084320 ****************************************************************************** /Ni.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NICKEL: Ni * * ========== * * Reference state: * * The atomic ground state, Ni(3F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 28 * s-type functions 20 4 68573180. 7371292.0 1301782.0 298708.50 82337.350 25855.370 8964.7770 3364.1940 1342.5840 564.56870 248.27240 113.30310 53.056160 22.811340 10.677930 4.8803330 2.1078690 0.8698869 0.1367359 0.0478924 0.000026 -0.000008 -0.000003 -0.000001 0.000100 -0.000031 -0.000012 -0.000002 0.000305 -0.000095 -0.000036 -0.000008 0.000837 -0.000262 -0.000098 -0.000021 0.002161 -0.000676 -0.000254 -0.000053 0.005538 -0.001744 -0.000656 -0.000137 0.014324 -0.004541 -0.001708 -0.000357 0.037191 -0.012045 -0.004549 -0.000950 0.092401 -0.030955 -0.011718 -0.002453 0.199876 -0.073220 -0.028090 -0.005875 0.331683 -0.143480 -0.056072 -0.011807 0.331671 -0.202399 -0.083263 -0.017510 0.134698 -0.066123 -0.028062 -0.006181 0.010296 0.421373 0.231464 0.051435 -0.000176 0.588266 0.503105 0.115780 0.000081 0.153305 0.014666 0.001506 -0.000078 0.002989 -0.753304 -0.228738 0.000002 0.001605 -0.460687 -0.248510 -0.000002 -0.000121 -0.011914 0.592133 0.000001 0.000056 0.003543 0.549159 * p-type functions 15 2 51568.330 8804.8630 2375.4010 803.17640 311.53830 133.46270 61.712680 30.027180 15.147230 7.8246240 4.1428990 2.3196840 1.3814930 0.7314395 0.3131333 0.000056 0.000021 0.000326 0.000121 0.001675 0.000621 0.007661 0.002858 0.029281 0.011049 0.088933 0.034434 0.203273 0.081790 0.331457 0.140471 0.336725 0.145835 0.162682 -0.017303 0.028499 -0.266899 0.003177 -0.331543 0.000364 -0.310962 0.000360 -0.189909 0.000024 -0.026731 * d-type functions 9 1 283.45150 80.785470 30.181000 12.622230 5.6207420 2.5242870 1.1048470 0.4623634 0.1770130 0.000910 0.008209 0.038213 0.117232 0.242628 0.334885 0.329884 0.221812 0.072879 ****************************************************************************** /Cu.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * COPPER: Cu * * ========== * * Reference state: * * The atomic ground state, Cu(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 29 * s-type functions 20 4 67793730. 7402227.0 1308011.0 300535.80 82258.000 25879.870 8976.5310 3367.5650 1342.8960 564.18310 248.11230 113.00260 52.547730 23.161700 10.756720 4.6423960 2.0779930 0.8518835 0.1154754 0.0405298 0.000029 -0.000009 -0.000003 -0.000001 0.000110 -0.000034 -0.000013 -0.000002 0.000336 -0.000105 -0.000039 -0.000007 0.000922 -0.000290 -0.000109 -0.000019 0.002386 -0.000751 -0.000282 -0.000050 0.006063 -0.001922 -0.000722 -0.000128 0.015673 -0.005005 -0.001883 -0.000333 0.040494 -0.013220 -0.004986 -0.000882 0.099971 -0.033881 -0.012844 -0.002273 0.212799 -0.079273 -0.030389 -0.005383 0.341763 -0.152414 -0.059888 -0.010656 0.321171 -0.204053 -0.084049 -0.014990 0.113443 -0.035135 -0.015310 -0.002864 0.006044 0.468660 0.268715 0.050392 0.000559 0.570465 0.499481 0.097541 -0.000255 0.117513 -0.090118 -0.022721 0.000067 -0.002575 -0.763549 -0.195253 -0.000036 0.002223 -0.389584 -0.188251 0.000006 -0.000227 -0.008504 0.552308 -0.000003 0.000103 0.002569 0.563544 * p-type functions 15 2 51547.640 8852.1460 2388.7210 804.80520 310.98980 133.35420 61.725930 30.004980 15.137720 7.7766310 4.1183440 2.3086330 1.3821200 0.7367790 0.3149889 0.000064 0.000024 0.000370 0.000137 0.001901 0.000706 0.008729 0.003261 0.033180 0.012547 0.098768 0.038425 0.220394 0.089183 0.344977 0.147704 0.324048 0.136157 0.138824 -0.054625 0.019296 -0.295721 0.003264 -0.328341 -0.000068 -0.284581 0.000480 -0.170755 0.000037 -0.024918 * d-type functions 9 1 312.81730 88.135560 32.228440 13.186590 5.7295240 2.5019170 1.0550470 0.4156865 0.1478547 0.000863 0.008104 0.039467 0.123925 0.252773 0.335305 0.323765 0.229660 0.088346 ****************************************************************************** /Zn.ANO-DK3.Tsuchiya.20s15p9d.4s2p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ZINC: Zn * * ======== * * Reference state: * * The atomic ground state, Zn(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 30 * s-type functions 20 4 70817880. 7572294.0 1323068.0 302505.70 82854.280 25950.900 8984.7100 3368.5880 1348.7580 567.24390 248.30630 111.90550 50.426170 23.428200 11.091260 4.8970560 2.2538020 0.9612680 0.1557770 0.0531356 0.000031 -0.000010 -0.000004 -0.000001 0.000120 -0.000038 -0.000014 -0.000003 0.000369 -0.000116 -0.000044 -0.000009 0.001009 -0.000319 -0.000121 -0.000024 0.002608 -0.000826 -0.000313 -0.000063 0.006642 -0.002117 -0.000803 -0.000163 0.017121 -0.005508 -0.002094 -0.000425 0.043872 -0.014427 -0.005493 -0.001111 0.106706 -0.036596 -0.014027 -0.002851 0.225044 -0.085077 -0.032953 -0.006669 0.353004 -0.162588 -0.064827 -0.013279 0.311777 -0.204786 -0.085580 -0.017362 0.092005 0.004342 0.002238 -0.000038 0.000566 0.500387 0.300936 0.066026 0.001955 0.531879 0.480596 0.106370 -0.000902 0.103959 -0.122463 -0.030165 0.000365 -0.001793 -0.743213 -0.230386 -0.000123 0.002020 -0.392969 -0.212504 0.000022 -0.000197 -0.009554 0.581441 -0.000009 0.000084 0.002738 0.557624 * p-type functions 15 2 57518.010 9362.7720 2418.0840 800.05350 310.05840 133.37250 61.701480 29.958730 15.108250 7.7517470 4.0851060 2.2820190 1.3707160 0.7476765 0.3187877 0.000067 0.000025 0.000406 0.000152 0.002184 0.000822 0.010002 0.003792 0.037186 0.014284 0.109060 0.043194 0.237750 0.098085 0.356378 0.156106 0.307795 0.124829 0.116331 -0.094304 0.013918 -0.327686 0.002429 -0.333660 0.000010 -0.256618 0.000363 -0.135592 0.000011 -0.016413 * d-type functions 9 1 299.80320 91.795170 35.637370 15.216270 6.8536920 3.0972170 1.3578490 0.5652394 0.2125105 0.001120 0.008726 0.038916 0.118025 0.242197 0.332577 0.326934 0.224502 0.077762 ****************************************************************************** /Ga.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * GALLIUM: Ga * * =========== * * Reference state: * * The atomic ground state, Ga(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 31 * s-type functions 20 4 70959040. 7603324.0 1319240.0 302670.50 83251.810 25933.120 8976.5470 3372.0960 1348.6200 567.55490 248.18870 111.67490 49.241650 23.275170 11.081480 4.8993520 2.3008210 1.0265820 0.2092229 0.0734858 0.000034 -0.000011 -0.000004 -0.000001 0.000132 -0.000042 -0.000016 -0.000004 0.000407 -0.000129 -0.000049 -0.000012 0.001100 -0.000349 -0.000134 -0.000031 0.002848 -0.000907 -0.000348 -0.000082 0.007289 -0.002337 -0.000895 -0.000210 0.018588 -0.006020 -0.002312 -0.000543 0.047497 -0.015740 -0.006052 -0.001416 0.114531 -0.039727 -0.015402 -0.003630 0.237483 -0.091287 -0.035742 -0.008365 0.360358 -0.171182 -0.069306 -0.016488 0.297084 -0.201090 -0.085188 -0.019936 0.076225 0.048482 0.023047 0.004679 -0.002466 0.541921 0.345639 0.089167 0.002610 0.484991 0.454142 0.115667 -0.001280 0.079812 -0.207150 -0.056744 0.000584 -0.001359 -0.730111 -0.283221 -0.000202 0.001634 -0.348119 -0.228213 0.000041 -0.000170 -0.008465 0.637049 -0.000016 0.000063 0.001902 0.533643 * p-type functions 15 3 49597.560 8521.6950 2303.8990 783.03950 305.54940 131.16530 60.060420 28.478480 13.712750 6.3599160 2.9038490 1.2702450 0.4810799 0.1528591 0.0485634 0.000087 0.000033 0.000005 0.000505 0.000193 0.000031 0.002575 0.000983 0.000161 0.011470 0.004425 0.000719 0.042384 0.016536 0.002725 0.123275 0.049893 0.008137 0.265993 0.111935 0.018654 0.385509 0.174335 0.028538 0.288515 0.091104 0.015179 0.070069 -0.254650 -0.052552 0.001905 -0.516341 -0.098341 0.001394 -0.345927 -0.091733 -0.000213 -0.047434 0.119458 0.000096 0.001486 0.544611 -0.000031 -0.000743 0.496075 * d-type functions 9 1 457.91230 128.54330 48.135830 20.161900 9.0373380 4.1220690 1.8356450 0.7793226 0.2999676 0.000629 0.005893 0.029759 0.098594 0.220994 0.329066 0.344409 0.240063 0.076847 ****************************************************************************** /Ge.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * GERMANIUM: Ge * * ============= * * Reference state: * * The atomic ground state, Ge(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 32 * s-type functions 20 4 67849860. 7452055.0 1336788.0 305032.60 82939.380 25960.830 8979.7630 3367.2560 1349.6470 567.90310 248.35020 111.41580 47.105710 23.205140 11.240890 4.7209460 2.2969380 1.0856240 0.2605657 0.0931936 0.000039 -0.000012 -0.000005 -0.000001 0.000144 -0.000046 -0.000018 -0.000005 0.000437 -0.000139 -0.000054 -0.000014 0.001210 -0.000386 -0.000150 -0.000039 0.003122 -0.001000 -0.000387 -0.000100 0.007898 -0.002544 -0.000985 -0.000254 0.020245 -0.006607 -0.002566 -0.000664 0.051287 -0.017105 -0.006644 -0.001709 0.122291 -0.042968 -0.016861 -0.004375 0.249825 -0.097430 -0.038578 -0.009926 0.365456 -0.179714 -0.073933 -0.019393 0.282632 -0.193454 -0.083044 -0.021321 0.062465 0.100531 0.049247 0.011831 -0.005862 0.557411 0.378663 0.109127 0.003408 0.445534 0.416929 0.115716 -0.001675 0.066181 -0.304673 -0.092426 0.000906 -0.005751 -0.699318 -0.331573 -0.000332 0.002676 -0.292047 -0.211494 0.000071 -0.000419 -0.008145 0.677137 -0.000025 0.000140 0.001525 0.517456 * p-type functions 15 3 49291.810 8590.0400 2320.1620 782.29940 304.99730 131.20960 60.064460 28.512470 13.781060 6.3840140 2.9060420 1.2712070 0.4222926 0.1603330 0.0580165 0.000099 0.000038 0.000008 0.000562 0.000218 0.000043 0.002892 0.001121 0.000220 0.012942 0.005074 0.001003 0.047129 0.018712 0.003688 0.134592 0.055546 0.011055 0.282952 0.121638 0.024148 0.387963 0.179224 0.036330 0.264833 0.067082 0.010996 0.057007 -0.298269 -0.070226 0.001236 -0.526997 -0.134401 0.001118 -0.302741 -0.078287 -0.000199 -0.028014 0.244152 0.000104 0.003350 0.569912 -0.000035 -0.001098 0.342437 * d-type functions 9 1 449.65610 132.21530 50.118460 21.242420 9.6266770 4.4519600 2.0279210 0.8902129 0.3534826 0.000763 0.006658 0.032762 0.105786 0.230729 0.334110 0.338828 0.219625 0.060130 ****************************************************************************** /As.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ARSENIC: As * * =========== * * Reference state: * * The atomic ground state, As(4S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 33 * s-type functions 20 4 72421890. 7704075.0 1336573.0 303943.50 83289.250 25994.450 8979.5770 3366.7950 1346.4700 567.74580 249.23080 111.99520 46.328140 22.611220 10.910110 4.5498340 2.1494630 1.0337510 0.3089246 0.1120671 0.000041 -0.000013 -0.000005 -0.000001 0.000158 -0.000050 -0.000020 -0.000005 0.000484 -0.000155 -0.000061 -0.000017 0.001317 -0.000423 -0.000165 -0.000046 0.003382 -0.001089 -0.000426 -0.000118 0.008603 -0.002786 -0.001090 -0.000301 0.021894 -0.007192 -0.002824 -0.000783 0.055365 -0.018602 -0.007303 -0.002016 0.130840 -0.046513 -0.018469 -0.005142 0.260713 -0.103389 -0.041423 -0.011442 0.367343 -0.186192 -0.077782 -0.021902 0.266525 -0.184403 -0.080266 -0.022140 0.051572 0.158368 0.081034 0.021982 -0.006212 0.592493 0.431188 0.134282 0.003264 0.381797 0.357770 0.106137 -0.001635 0.043059 -0.452904 -0.156059 0.000933 -0.003062 -0.679584 -0.400902 -0.000392 0.001674 -0.181129 -0.132850 0.000100 -0.000332 -0.004762 0.717059 -0.000031 0.000088 0.000529 0.494918 * p-type functions 15 3 49515.580 8463.7830 2290.8560 779.65970 305.45690 130.97990 59.698960 28.408790 13.883000 6.6102210 3.0821260 1.3919830 0.4825470 0.1922826 0.0728496 0.000112 0.000044 0.000010 0.000649 0.000255 0.000057 0.003288 0.001295 0.000287 0.014399 0.005732 0.001281 0.052042 0.021046 0.004679 0.147782 0.062109 0.013980 0.301265 0.132625 0.029712 0.385579 0.180758 0.041602 0.237767 0.042850 0.005738 0.047590 -0.315945 -0.083824 0.001684 -0.517071 -0.154898 0.000793 -0.285849 -0.077908 -0.000108 -0.026249 0.292451 0.000057 0.003225 0.566863 -0.000019 -0.000905 0.296308 * d-type functions 9 1 718.96480 207.98400 79.590850 34.514110 15.730540 7.2805600 3.3000700 1.4173160 0.5447273 0.000360 0.003267 0.017152 0.061065 0.163790 0.299309 0.373458 0.297916 0.098711 ****************************************************************************** /Se.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SELENIUM: Se * * ============ * * Reference state: * * The atomic ground state, Se(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 34 * s-type functions 20 4 70126910. 7615059.0 1339994.0 304719.30 83264.650 26000.940 8988.2070 3365.3010 1345.1580 567.64000 249.58650 112.48470 45.767340 22.295360 10.805420 4.4801370 2.0468810 0.8672129 0.3434186 0.1278810 0.000046 -0.000015 -0.000006 0.000002 0.000172 -0.000055 -0.000022 0.000006 0.000525 -0.000169 -0.000067 0.000020 0.001435 -0.000463 -0.000183 0.000054 0.003679 -0.001191 -0.000471 0.000138 0.009309 -0.003030 -0.001198 0.000351 0.023636 -0.007817 -0.003101 0.000912 0.059587 -0.020162 -0.008000 0.002345 0.139262 -0.050109 -0.020122 0.005936 0.272045 -0.109648 -0.044472 0.013055 0.368175 -0.192713 -0.081696 0.024365 0.248753 -0.171682 -0.075831 0.022316 0.042362 0.215993 0.115489 -0.034458 -0.006018 0.604529 0.468033 -0.154934 0.002955 0.328437 0.294945 -0.093613 -0.001415 0.030814 -0.568052 0.223036 0.000751 -0.001836 -0.660180 0.466058 -0.000351 0.001145 -0.090805 0.020549 0.000138 -0.000411 0.002003 -0.760386 -0.000035 0.000088 -0.000779 -0.441957 * p-type functions 15 3 48566.150 8431.6000 2294.6350 783.77970 305.86350 130.60430 59.465130 28.363770 13.896050 6.6186080 3.1194380 1.4491170 0.5395910 0.2145971 0.0807000 0.000128 -0.000051 0.000012 0.000729 -0.000291 0.000070 0.003650 -0.001460 0.000351 0.015902 -0.006428 0.001559 0.057613 -0.023697 0.005719 0.161205 -0.069031 0.016884 0.317366 -0.142741 0.034741 0.382068 -0.181584 0.045514 0.214280 -0.012919 -0.002609 0.037836 0.353992 -0.102565 0.001233 0.507514 -0.173242 0.000647 0.245071 -0.058337 -0.000099 0.020621 0.341677 0.000039 -0.001305 0.552624 -0.000016 0.000632 0.267136 * d-type functions 9 1 658.51230 201.80170 80.065640 34.777660 15.742740 7.2754480 3.3192220 1.4637820 0.5819515 0.000499 0.003948 0.019577 0.070518 0.184294 0.319268 0.371176 0.262486 0.073244 ****************************************************************************** /Br.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * BROMINE: Br * * =========== * * Reference state: * * The atomic ground state, Br(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 35 * s-type functions 20 4 72009610. 7685982.0 1334824.0 303714.20 83266.680 26029.000 8996.8490 3366.5500 1342.8090 566.36340 249.83410 113.12160 45.638330 21.857130 10.444100 4.5552250 2.0469360 0.6775547 0.3335378 0.1340278 0.000049 -0.000016 -0.000006 -0.000002 0.000188 -0.000061 -0.000024 -0.000007 0.000575 -0.000186 -0.000074 -0.000023 0.001559 -0.000505 -0.000201 -0.000062 0.003982 -0.001296 -0.000517 -0.000159 0.010056 -0.003291 -0.001314 -0.000404 0.025445 -0.008469 -0.003392 -0.001044 0.063920 -0.021787 -0.008743 -0.002689 0.148348 -0.054008 -0.021902 -0.006755 0.283169 -0.116142 -0.047754 -0.014736 0.366573 -0.197973 -0.084936 -0.026439 0.230816 -0.157460 -0.071017 -0.022186 0.034509 0.273930 0.154322 0.049834 -0.005077 0.619806 0.505289 0.174514 0.002497 0.268768 0.226530 0.078262 -0.001209 0.018046 -0.646449 -0.285651 0.000526 0.000854 -0.625202 -0.489127 -0.000263 -0.000009 -0.054831 0.177683 0.000158 -0.000021 0.010905 0.732183 -0.000037 -0.000011 -0.002239 0.331811 * p-type functions 15 3 50578.350 8510.1240 2298.6400 783.19730 305.53480 130.64040 59.330130 28.140710 13.662560 6.5349470 3.1114500 1.4723140 0.5914264 0.2370263 0.0900224 0.000140 -0.000056 0.000015 0.000815 -0.000330 0.000085 0.004068 -0.001651 0.000426 0.017687 -0.007253 0.001882 0.063266 -0.026463 0.006849 0.173905 -0.075776 0.019841 0.334468 -0.153750 0.040213 0.380551 -0.181559 0.048564 0.188675 0.025374 -0.014412 0.026987 0.395289 -0.124808 0.001549 0.492254 -0.187538 0.000191 0.199669 -0.028665 0.000033 0.014574 0.383399 -0.000030 0.000408 0.538765 0.000001 0.000407 0.234951 * d-type functions 9 1 691.76450 203.06310 77.678530 33.603410 15.641360 7.4681440 3.5128360 1.5923600 0.6464088 0.000552 0.004820 0.024720 0.083130 0.196746 0.320522 0.361389 0.242794 0.061779 ****************************************************************************** /Kr.ANO-DK3.Tsuchiya.20s15p9d.4s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * KRYPTON: Kr * * =========== * * Reference state: * * The atomic ground state, Kr(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 36 * s-type functions 20 4 11707591. 1753066.0 398944.61 112999.20 36864.908 13308.700 5190.8150 2153.0297 939.03602 427.14550 201.38050 97.253536 43.055680 21.209810 10.445680 4.5907630 2.1202840 0.7081770 0.3503780 0.1451890 0.000185 -0.000060 -0.000024 -0.000008 0.000516 -0.000167 -0.000067 -0.000022 0.001345 -0.000438 -0.000176 -0.000056 0.003227 -0.001053 -0.000424 -0.000135 0.007612 -0.002502 -0.001009 -0.000322 0.017922 -0.005942 -0.002397 -0.000766 0.042214 -0.014334 -0.005811 -0.001855 0.095966 -0.033762 -0.013721 -0.004394 0.195012 -0.074997 -0.030944 -0.009897 0.313461 -0.140730 -0.059083 -0.019048 0.322016 -0.198109 -0.087751 -0.028286 0.151462 -0.085177 -0.038483 -0.012885 0.016527 0.358769 0.212695 0.073226 -0.001277 0.579419 0.510008 0.182482 0.000603 0.223072 0.144292 0.055178 -0.000315 0.014087 -0.691324 -0.340202 0.000112 0.000704 -0.566954 -0.477546 -0.000055 -0.000074 -0.044353 0.287946 0.000034 -0.000001 0.008759 0.700899 -0.000008 -0.000018 -0.001984 0.281225 * p-type functions 15 3 20288.003 4804.4380 1560.0440 596.01679 252.21070 114.53100 54.473227 26.767730 13.294320 6.4650530 3.1176790 1.4886490 0.6356050 0.2612440 0.1016080 0.000376 -0.000154 0.000042 0.001631 -0.000669 0.000182 0.007135 -0.002946 0.000799 0.026610 -0.011117 0.003032 0.083192 -0.035653 0.009712 0.201283 -0.089944 0.024784 0.345408 -0.163466 0.045072 0.350678 -0.164550 0.046008 0.154834 0.071536 -0.030001 0.019449 0.427266 -0.144740 0.001373 0.472442 -0.196472 0.000049 0.160305 0.009958 0.000061 0.009350 0.414472 -0.000030 0.000463 0.516796 0.000008 -0.000027 0.210599 * d-type functions 9 1 665.48530 200.21573 77.557880 33.683689 15.627280 7.4430590 3.5330890 1.6359300 0.6782259 0.000691 0.005728 0.028354 0.094114 0.217309 0.335999 0.351105 0.209729 0.046329 ****************************************************************************** /Rb.ANO-DK3.Tsuchiya.23s19p12d.5s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * RUBIDIUM: Rb * * ============ * * Reference state: * * The atomic ground state, Rb(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 37 * s-type functions 23 5 964194500 94152760. 16096160. 4077359.0 1202904.0 363216.20 116265.10 39689.800 14386.300 5522.7670 2237.4380 954.28940 426.00190 197.40500 93.442640 42.379330 20.273620 9.3055640 4.5116560 2.1245760 0.6137300 0.2479641 0.0252073 0.000009 -0.000003 -0.000001 0.000000 0.000000 0.000037 -0.000012 -0.000005 0.000002 0.000000 0.000103 -0.000034 -0.000014 0.000005 0.000001 0.000231 -0.000075 -0.000031 0.000010 0.000002 0.000557 -0.000181 -0.000074 0.000025 0.000005 0.001356 -0.000443 -0.000180 0.000061 0.000013 0.003190 -0.001045 -0.000425 0.000144 0.000030 0.007539 -0.002488 -0.001013 0.000342 0.000072 0.018038 -0.006010 -0.002450 0.000831 0.000176 0.043453 -0.014816 -0.006055 0.002043 0.000429 0.100925 -0.035773 -0.014706 0.005004 0.001059 0.207048 -0.080395 -0.033435 0.011282 0.002369 0.328406 -0.151187 -0.064501 0.022183 0.004709 0.319399 -0.203178 -0.090836 0.030682 0.006410 0.128005 -0.054413 -0.025538 0.010104 0.002289 0.008812 0.426221 0.268912 -0.100952 -0.021814 0.000589 0.581037 0.535433 -0.200493 -0.042107 -0.000381 0.158308 0.021435 -0.020220 -0.006139 0.000167 -0.000875 -0.742442 0.437631 0.101343 -0.000088 0.003073 -0.488573 0.429543 0.097566 0.000026 -0.000668 -0.024760 -0.719247 -0.199605 -0.000009 0.000199 0.003696 -0.565953 -0.298421 0.000001 -0.000023 -0.000361 -0.007343 1.090818 * p-type functions 19 3 1557132.0 205509.60 45124.010 13056.110 4518.9830 1764.0670 753.17060 343.06240 164.32690 81.786960 42.025020 21.976940 11.388510 5.9798220 3.1947780 1.6744850 0.7411026 0.3225900 0.1319152 0.000008 -0.000003 0.000001 0.000034 -0.000014 0.000004 0.000124 -0.000051 0.000015 0.000447 -0.000185 0.000055 0.001607 -0.000669 0.000199 0.005656 -0.002361 0.000706 0.018637 -0.007871 0.002348 0.054784 -0.023532 0.007068 0.135549 -0.060366 0.018141 0.259124 -0.120458 0.036644 0.346948 -0.171334 0.052201 0.269791 -0.099815 0.028992 0.089566 0.171796 -0.069230 0.008073 0.421172 -0.160183 0.001635 0.394165 -0.191528 -0.000168 0.152502 0.020130 0.000114 0.013096 0.430155 -0.000049 -0.000235 0.525817 0.000013 0.000119 0.174309 * d-type functions 12 1 1406.8430 405.20410 153.42070 66.641910 31.222630 15.429480 7.8202200 4.0047120 2.0561940 1.0359800 0.5351549 0.3354855 0.000186 0.001670 0.009581 0.037664 0.107468 0.219662 0.313899 0.317426 0.201625 0.064906 0.007036 0.001644 ****************************************************************************** /Sr.ANO-DK3.Tsuchiya.23s19p12d.5s3p1d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * STRONTIUM: Sr * * ============= * * Reference state: * * The atomic ground state, Sr(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 38 * s-type functions 23 5 135692600 141892800 22561580. 4799192.0 1219783.0 353526.80 113622.00 39972.540 15034.940 5926.6800 2407.0210 1006.7110 433.08840 190.28210 83.268830 37.216830 16.956880 6.0329330 2.7319180 0.7281678 0.3242768 0.0555148 0.0232002 0.000007 -0.000002 -0.000001 -0.000000 0.000000 0.000030 -0.000010 -0.000004 -0.000001 0.000000 0.000095 -0.000031 -0.000013 -0.000005 0.000001 0.000256 -0.000084 -0.000034 -0.000012 0.000003 0.000639 -0.000209 -0.000086 -0.000031 0.000008 0.001511 -0.000496 -0.000203 -0.000072 0.000019 0.003447 -0.001135 -0.000466 -0.000166 0.000043 0.007778 -0.002582 -0.001057 -0.000376 0.000098 0.017911 -0.005990 -0.002474 -0.000880 0.000228 0.042545 -0.014593 -0.005984 -0.002132 0.000554 0.100818 -0.035819 -0.014959 -0.005327 0.001378 0.214740 -0.083974 -0.034952 -0.012493 0.003250 0.352320 -0.164674 -0.071875 -0.025751 0.006656 0.327975 -0.218126 -0.096994 -0.035201 0.009211 0.097328 0.020866 0.006797 0.002814 -0.000900 -0.000363 0.571490 0.414430 0.160989 -0.041837 0.001727 0.500281 0.466045 0.195866 -0.052595 -0.000782 0.057751 -0.575663 -0.316590 0.088799 0.000349 -0.008339 -0.705380 -0.610954 0.176203 -0.000133 0.002604 -0.051531 0.650072 -0.232588 0.000071 -0.001348 0.012820 0.629646 -0.404688 -0.000019 0.000359 -0.002942 0.022657 0.681219 0.000009 -0.000173 0.001385 -0.007656 0.494559 * p-type functions 19 3 1354707.0 200274.80 45452.310 13185.880 4532.6570 1769.6120 753.34270 343.27860 164.56650 81.886080 41.990790 21.998290 11.534090 5.9852400 3.1154600 1.5911500 0.7655080 0.3526135 0.1471390 0.000009 -0.000004 0.000001 0.000037 -0.000016 0.000005 0.000136 -0.000057 0.000018 0.000493 -0.000207 0.000066 0.001773 -0.000746 0.000239 0.006229 -0.002635 0.000846 0.020482 -0.008758 0.002816 0.059543 -0.025964 0.008373 0.145103 -0.065588 0.021261 0.272106 -0.128893 0.042097 0.350140 -0.175037 0.057737 0.250934 -0.082520 0.023900 0.076714 0.202348 -0.085441 0.007094 0.456954 -0.196815 0.000920 0.378113 -0.195126 -0.000035 0.105871 0.088855 0.000043 0.006184 0.476781 -0.000022 0.000513 0.486681 0.000006 -0.000125 0.120328 * d-type functions 12 1 1460.3780 408.20880 153.61230 66.613940 31.205520 15.425240 7.8089830 4.0017030 2.0494720 1.0104080 0.4266102 0.3612143 0.000208 0.001941 0.011062 0.042888 0.119940 0.237060 0.326223 0.310267 0.176732 0.047007 0.003185 -0.000080 ****************************************************************************** /Y.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * YTTRIUM: Y * * ========== * * Reference state: * * The atomic ground state, Y(2D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 39 * s-type functions 23 5 131963400 138897700 22983740. 4891679.0 1226286.0 352428.10 113277.20 39821.710 15100.880 5981.6070 2422.1700 1008.5020 433.41100 190.35410 81.634850 37.844500 17.520390 6.4452590 2.9570450 0.8332230 0.3748275 0.0681042 0.0278016 0.000008 -0.000003 -0.000001 -0.000000 0.000000 0.000032 -0.000010 -0.000004 -0.000002 0.000000 0.000100 -0.000033 -0.000014 -0.000005 0.000001 0.000275 -0.000091 -0.000037 -0.000014 0.000004 0.000696 -0.000229 -0.000095 -0.000035 0.000009 0.001637 -0.000540 -0.000223 -0.000082 0.000022 0.003727 -0.001233 -0.000511 -0.000188 0.000051 0.008354 -0.002785 -0.001150 -0.000424 0.000114 0.018923 -0.006370 -0.002652 -0.000976 0.000262 0.044957 -0.015494 -0.006414 -0.002366 0.000637 0.106698 -0.038295 -0.016120 -0.005940 0.001593 0.224977 -0.088915 -0.037412 -0.013854 0.003732 0.358243 -0.171740 -0.075713 -0.028069 0.007525 0.317358 -0.214059 -0.096621 -0.036415 0.009865 0.084587 0.053145 0.024721 0.010066 -0.002880 -0.003175 0.581195 0.434451 0.175314 -0.047360 0.002409 0.471977 0.445408 0.196260 -0.054688 -0.001064 0.053837 -0.584531 -0.339127 0.098761 0.000488 -0.007260 -0.701246 -0.636758 0.193272 -0.000189 0.002289 -0.053425 0.659080 -0.255339 0.000097 -0.001176 0.012385 0.640950 -0.413748 -0.000027 0.000305 -0.002790 0.024277 0.654548 0.000012 -0.000141 0.001256 -0.007519 0.530347 * p-type functions 19 3 1299060.0 203143.60 45573.760 13150.260 4547.0330 1768.6180 753.40070 343.32350 164.60610 81.856200 41.993430 22.021000 11.512510 5.9864180 3.1247030 1.5857970 0.7673454 0.3581026 0.1480713 0.000011 -0.000005 0.000002 0.000040 -0.000017 0.000006 0.000152 -0.000065 0.000022 0.000544 -0.000231 0.000078 0.001952 -0.000831 0.000280 0.006871 -0.002941 0.000989 0.022398 -0.009697 0.003268 0.064647 -0.028578 0.009656 0.155228 -0.071234 0.024223 0.284564 -0.137101 0.046962 0.349997 -0.177082 0.061324 0.234249 -0.062227 0.016640 0.065099 0.237983 -0.104945 0.004979 0.472729 -0.220733 0.000909 0.347794 -0.186663 -0.000135 0.081227 0.162713 0.000069 0.003266 0.527320 -0.000033 0.000528 0.421822 0.000008 -0.000125 0.078187 * d-type functions 12 2 1543.7870 435.94020 164.69150 71.474800 33.083220 15.905370 7.6937620 3.6991070 1.7065470 0.6463821 0.2325592 0.0763050 0.000214 -0.000044 0.001961 -0.000420 0.011073 -0.002307 0.043520 -0.009367 0.126770 -0.026820 0.261320 -0.057007 0.364117 -0.072239 0.319082 -0.059296 0.131082 0.095479 0.012272 0.364892 -0.000680 0.496603 0.000246 0.306601 ****************************************************************************** /Zr.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ZIRCONIUM: Zr * * ============= * * Reference state: * * The atomic ground state, Zr(3F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 40 * s-type functions 23 5 134094800 139863700 24062260. 5167485.0 1247794.0 345955.00 110695.80 39814.830 15286.390 6035.2230 2433.9590 1010.5550 433.16720 190.46440 80.050680 38.418340 18.113770 6.8791370 3.1906480 0.9345075 0.4191502 0.0763073 0.0302203 0.000009 -0.000003 -0.000001 -0.000000 0.000000 0.000034 -0.000011 -0.000005 -0.000002 0.000000 0.000103 -0.000034 -0.000014 -0.000005 0.000001 0.000290 -0.000096 -0.000040 -0.000015 0.000004 0.000766 -0.000253 -0.000106 -0.000040 0.000011 0.001825 -0.000604 -0.000252 -0.000095 0.000026 0.004029 -0.001340 -0.000559 -0.000211 0.000057 0.008760 -0.002932 -0.001221 -0.000462 0.000125 0.019960 -0.006763 -0.002837 -0.001072 0.000288 0.047738 -0.016530 -0.006904 -0.002617 0.000706 0.112555 -0.040813 -0.017309 -0.006548 0.001761 0.235273 -0.093971 -0.039957 -0.015213 0.004109 0.363720 -0.178983 -0.079655 -0.030319 0.008157 0.304531 -0.207209 -0.094915 -0.036888 0.010020 0.073868 0.087798 0.045269 0.018903 -0.005291 -0.005682 0.584307 0.450072 0.187038 -0.050768 0.003106 0.445069 0.424590 0.195042 -0.054641 -0.001359 0.050597 -0.591675 -0.359898 0.105461 0.000628 -0.006321 -0.698995 -0.656219 0.201655 -0.000238 0.001958 -0.054166 0.677956 -0.271288 0.000119 -0.000986 0.011549 0.640938 -0.405151 -0.000031 0.000244 -0.002524 0.023481 0.658111 0.000014 -0.000111 0.001107 -0.006993 0.527484 * p-type functions 19 3 1387392.0 205339.90 46117.600 13285.410 4562.9230 1776.9700 756.21980 343.52750 164.45350 81.916590 42.050510 21.953340 11.350420 5.8758880 3.0823000 1.5989270 0.7989074 0.3832636 0.1604586 0.000011 -0.000005 0.000002 0.000045 -0.000019 0.000007 0.000166 -0.000071 0.000025 0.000598 -0.000257 0.000089 0.002143 -0.000922 0.000321 0.007481 -0.003238 0.001127 0.024395 -0.010685 0.003732 0.070225 -0.031453 0.011005 0.165595 -0.077097 0.027194 0.295162 -0.144541 0.051301 0.349543 -0.178325 0.064095 0.218719 -0.038857 0.006931 0.053531 0.283275 -0.129172 0.003123 0.486555 -0.245530 0.000836 0.301403 -0.157104 -0.000204 0.058958 0.224326 0.000084 0.002878 0.528301 -0.000040 0.000272 0.380332 0.000008 -0.000047 0.066243 * d-type functions 12 2 1447.2630 427.89390 164.86610 71.796700 33.226150 15.940230 7.6873630 3.6833530 1.6994100 0.6934432 0.2666375 0.0935927 0.000272 -0.000065 0.002275 -0.000551 0.012498 -0.003005 0.048557 -0.011852 0.139421 -0.034104 0.278883 -0.068632 0.374070 -0.086042 0.300464 -0.051340 0.102226 0.136383 0.007321 0.400568 0.000144 0.470572 0.000025 0.237956 ****************************************************************************** /Nb.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NIOBIUM: Nb * * =========== * * Reference state: * * The atomic ground state, Nb(6D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 41 * s-type functions 23 5 120488900 133095700 22693030. 4844032.0 1231780.0 357545.60 116039.00 40530.320 15164.950 6023.3870 2480.7450 1053.7180 461.35570 206.09060 89.853290 42.087470 19.679130 7.3422450 3.4436180 1.0401380 0.4595915 0.0919346 0.0367572 0.000010 -0.000003 -0.000001 -0.000000 0.000000 0.000038 -0.000013 -0.000005 -0.000002 0.000000 0.000118 -0.000039 -0.000016 -0.000006 0.000002 0.000322 -0.000107 -0.000045 -0.000017 0.000005 0.000799 -0.000265 -0.000111 -0.000043 0.000011 0.001859 -0.000618 -0.000259 -0.000100 0.000027 0.004203 -0.001403 -0.000590 -0.000227 0.000060 0.009586 -0.003226 -0.001354 -0.000521 0.000139 0.021687 -0.007381 -0.003120 -0.001200 0.000319 0.049863 -0.017406 -0.007321 -0.002826 0.000754 0.113727 -0.041464 -0.017742 -0.006827 0.001813 0.230873 -0.093039 -0.039811 -0.015439 0.004124 0.354249 -0.173661 -0.077994 -0.030192 0.008013 0.304453 -0.207931 -0.095464 -0.037816 0.010173 0.080304 0.063736 0.031425 0.013689 -0.003884 -0.002731 0.577370 0.442693 0.186983 -0.050038 0.002203 0.468142 0.448215 0.210127 -0.058382 -0.001005 0.055604 -0.587434 -0.370100 0.108181 0.000476 -0.008053 -0.701943 -0.671373 0.203361 -0.000183 0.002487 -0.055209 0.683969 -0.269189 0.000092 -0.001232 0.011007 0.647281 -0.408798 -0.000026 0.000329 -0.002628 0.026817 0.532639 0.000011 -0.000149 0.001145 -0.011105 0.652544 * p-type functions 19 3 1401055.0 206859.50 46261.660 13279.500 4563.0500 1778.8680 756.47780 343.51450 164.44320 81.906870 42.071980 21.935600 11.307980 5.8706910 3.0900680 1.5989740 0.8000894 0.3837220 0.1616300 0.000013 -0.000005 0.000002 0.000049 -0.000021 0.000008 0.000183 -0.000079 0.000028 0.000660 -0.000286 0.000102 0.002351 -0.001022 0.000363 0.008178 -0.003576 0.001270 0.026583 -0.011773 0.004196 0.075821 -0.034387 0.012282 0.176112 -0.083125 0.029947 0.305931 -0.152190 0.055202 0.346435 -0.177401 0.065030 0.202129 -0.014022 -0.003864 0.044089 0.319587 -0.149605 0.002305 0.488806 -0.260699 0.000604 0.266251 -0.122820 -0.000143 0.043750 0.290739 0.000039 0.001930 0.527947 -0.000027 0.000293 0.328901 0.000003 0.000008 0.053490 * d-type functions 12 2 4107.5270 634.23290 200.07400 78.968190 34.695890 16.146580 7.5898300 3.5362290 1.5431620 0.6318598 0.2396888 0.0834149 0.000075 -0.000018 0.001511 -0.000364 0.011334 -0.002754 0.050790 -0.012362 0.152268 -0.037721 0.303533 -0.074127 0.392909 -0.091737 0.279169 -0.026141 0.068568 0.199684 0.001069 0.418493 0.000848 0.429001 -0.000200 0.212334 ****************************************************************************** /Mo.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * MOLYBDENUM: Mo * * ============== * * Reference state: * * The atomic ground state, Mo(7S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 42 * s-type functions 23 5 144230100 138509200 22330600. 4876005.0 1246686.0 359225.70 114565.30 40226.950 15261.270 6067.0310 2490.0560 1053.1300 461.45170 207.21980 90.051400 43.063020 20.396970 7.8512320 3.7185010 1.1453490 0.5053708 0.1045646 0.0405249 0.000010 -0.000003 -0.000001 -0.000001 0.000000 0.000042 -0.000014 -0.000006 -0.000002 0.000001 0.000129 -0.000043 -0.000018 -0.000007 0.000002 0.000341 -0.000113 -0.000048 -0.000019 0.000005 0.000853 -0.000284 -0.000120 -0.000047 0.000013 0.002018 -0.000674 -0.000285 -0.000112 0.000030 0.004593 -0.001541 -0.000653 -0.000256 0.000068 0.010156 -0.003433 -0.001451 -0.000570 0.000151 0.022810 -0.007809 -0.003323 -0.001302 0.000345 0.052686 -0.018490 -0.007839 -0.003084 0.000819 0.119984 -0.044169 -0.019028 -0.007458 0.001974 0.240819 -0.098197 -0.042420 -0.016776 0.004464 0.356709 -0.179048 -0.081136 -0.031994 0.008464 0.291360 -0.200840 -0.093345 -0.037820 0.010143 0.071277 0.090210 0.047594 0.020993 -0.005837 -0.003555 0.580469 0.455632 0.196533 -0.052478 0.002299 0.447364 0.433304 0.209691 -0.058218 -0.001042 0.052635 -0.587332 -0.383155 0.111949 0.000484 -0.006824 -0.706029 -0.687037 0.208603 -0.000183 0.002044 -0.058036 0.694260 -0.277436 0.000090 -0.001013 0.011398 0.648226 -0.402679 -0.000025 0.000264 -0.002739 0.026922 0.498057 0.000011 -0.000117 0.001149 -0.011220 0.687114 * p-type functions 19 3 1417679.0 208654.40 46272.250 13257.510 4567.9090 1779.3670 756.73640 343.51670 164.40970 81.916810 42.078780 21.905730 11.282450 5.8690470 3.0850870 1.5987470 0.8007324 0.3855266 0.1618728 0.000014 -0.000006 0.000002 0.000054 -0.000024 0.000009 0.000202 -0.000088 0.000032 0.000725 -0.000317 0.000115 0.002573 -0.001129 0.000411 0.008934 -0.003947 0.001435 0.028864 -0.012918 0.004714 0.081699 -0.037504 0.013725 0.186668 -0.089265 0.032948 0.315941 -0.159590 0.059386 0.342074 -0.174854 0.065441 0.185416 0.012519 -0.015881 0.035977 0.353892 -0.171467 0.001821 0.486872 -0.274504 0.000371 0.231173 -0.080030 -0.000077 0.031238 0.353179 -0.000002 0.001712 0.521033 -0.000012 0.000161 0.278936 -0.000001 0.000036 0.038514 * d-type functions 12 2 2582.4030 693.01570 255.47700 107.51770 48.475040 22.831430 10.889790 5.1458410 2.3426160 0.9405941 0.3501385 0.1172785 0.000126 -0.000032 0.001185 -0.000312 0.007260 -0.001879 0.032324 -0.008562 0.105489 -0.027789 0.243220 -0.065604 0.374105 -0.094596 0.349127 -0.076220 0.134711 0.121417 0.010391 0.409450 0.000083 0.471293 -0.000017 0.255468 ****************************************************************************** /Tc.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TECHNETIUM: Tc * * ============== * * Reference state: * * The atomic ground state, Tc(6S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 43 * s-type functions 23 5 124349300 138111100 24017470. 5118604.0 1264273.0 355014.40 112818.90 40070.800 15361.320 6123.2190 2496.4180 1053.3090 462.70880 208.61440 89.548210 43.508730 20.912250 8.2327740 3.9356300 1.2646690 0.5578472 0.0982314 0.0371947 0.000012 -0.000004 -0.000002 0.000001 0.000000 0.000043 -0.000014 -0.000006 0.000002 0.000001 0.000131 -0.000044 -0.000019 0.000007 0.000002 0.000364 -0.000121 -0.000052 0.000021 0.000005 0.000930 -0.000311 -0.000132 0.000053 0.000014 0.002215 -0.000743 -0.000316 0.000127 0.000033 0.004945 -0.001667 -0.000711 0.000284 0.000074 0.010751 -0.003650 -0.001554 0.000623 0.000163 0.023916 -0.008235 -0.003528 0.001410 0.000368 0.055575 -0.019613 -0.008378 0.003364 0.000881 0.126701 -0.047081 -0.020421 0.008168 0.002132 0.249556 -0.103006 -0.044896 0.018133 0.004757 0.358008 -0.183762 -0.084021 0.033809 0.008826 0.279306 -0.193428 -0.090922 0.037727 0.009972 0.063337 0.122945 0.068206 -0.030564 -0.008271 -0.004835 0.585457 0.473745 -0.209312 -0.055256 0.002633 0.419024 0.406227 -0.203779 -0.055889 -0.001196 0.048427 -0.610344 0.415388 0.119962 0.000561 -0.006148 -0.688341 0.692679 0.208860 -0.000206 0.001793 -0.055634 -0.712874 -0.285985 0.000094 -0.000835 0.009146 -0.651053 -0.380872 -0.000023 0.000188 -0.001929 -0.022617 0.627788 0.000010 -0.000083 0.000825 0.006622 0.548417 * p-type functions 19 3 1489035.0 208904.60 46094.990 13270.960 4567.7710 1780.1040 757.07620 343.47160 164.37730 81.935420 42.071990 21.870090 11.268760 5.8655530 3.0540780 1.5960470 0.8038418 0.3914003 0.1600801 0.000015 -0.000006 0.000002 0.000061 -0.000027 0.000010 0.000222 -0.000098 0.000037 0.000794 -0.000351 0.000131 0.002817 -0.001247 0.000467 0.009723 -0.004337 0.001624 0.031282 -0.014141 0.005309 0.087820 -0.040788 0.015377 0.197223 -0.095504 0.036285 0.325221 -0.166717 0.064012 0.336353 -0.170552 0.065278 0.168905 0.040509 -0.029163 0.029139 0.386059 -0.195754 0.001495 0.481331 -0.286063 0.000186 0.197102 -0.028466 -0.000033 0.020163 0.411158 -0.000028 0.002122 0.508837 -0.000002 -0.000163 0.226154 -0.000002 0.000058 0.023429 * d-type functions 12 2 2486.2630 699.15450 257.62490 108.21340 48.710460 22.919570 10.901540 5.1600500 2.3518510 1.0005040 0.4017000 0.1468878 0.000147 -0.000043 0.001314 -0.000385 0.008095 -0.002374 0.035801 -0.010592 0.115221 -0.034419 0.259286 -0.077958 0.384546 -0.110209 0.331792 -0.069140 0.111502 0.163651 0.006476 0.438716 0.000675 0.441804 -0.000174 0.183969 ****************************************************************************** /Ru.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * RUTHENIUM: Ru * * ============= * * Reference state: * * The atomic ground state, Ru(5F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 44 * s-type functions 23 5 229130100 197712300 28318070. 5266788.0 1210325.0 335689.60 109826.00 40551.990 15648.690 6165.8910 2503.6550 1054.6390 462.89790 209.38660 89.720430 44.210660 21.566910 8.6659190 4.1780060 1.3606990 0.5889369 0.1008607 0.0382572 0.000009 -0.000003 -0.000001 0.000000 0.000000 0.000040 -0.000013 -0.000006 0.000002 0.000001 0.000138 -0.000046 -0.000020 0.000008 0.000002 0.000411 -0.000138 -0.000059 0.000024 0.000006 0.001063 -0.000357 -0.000153 0.000062 0.000015 0.002454 -0.000826 -0.000354 0.000143 0.000036 0.005195 -0.001759 -0.000755 0.000305 0.000076 0.011045 -0.003766 -0.001613 0.000653 0.000163 0.025239 -0.008739 -0.003766 0.001519 0.000379 0.058956 -0.020923 -0.009001 0.003652 0.000913 0.132857 -0.049836 -0.021753 0.008783 0.002189 0.258699 -0.108070 -0.047498 0.019400 0.004859 0.359910 -0.189060 -0.087184 0.035401 0.008825 0.265410 -0.184030 -0.087393 0.036853 0.009306 0.055524 0.153940 0.088545 -0.040303 -0.010369 -0.004930 0.583854 0.485385 -0.216622 -0.054643 0.002512 0.396712 0.383807 -0.198430 -0.052086 -0.001128 0.045526 -0.623639 0.439662 0.121463 0.000517 -0.005558 -0.679188 0.686466 0.197842 -0.000182 0.001545 -0.054167 -0.736714 -0.284259 0.000080 -0.000705 0.008253 -0.636366 -0.349233 -0.000019 0.000156 -0.001799 -0.022699 0.577925 0.000009 -0.000073 0.000791 0.008369 0.584389 * p-type functions 19 3 1443330.0 213235.60 47725.040 13679.820 4666.0900 1802.1720 761.56340 344.43780 164.31970 81.639640 41.899800 21.801870 11.271930 5.8951390 3.0621530 1.5467710 0.7495848 0.3481936 0.1316125 0.000016 -0.000007 0.000003 0.000064 -0.000028 0.000011 0.000235 -0.000104 0.000039 0.000843 -0.000375 0.000142 0.003014 -0.001346 0.000509 0.010479 -0.004717 0.001787 0.033725 -0.015388 0.005844 0.094059 -0.044171 0.016857 0.209057 -0.102458 0.039408 0.335321 -0.174357 0.067854 0.327674 -0.163295 0.062747 0.152002 0.070108 -0.043529 0.023381 0.413531 -0.215234 0.001306 0.467186 -0.287210 0.000033 0.169254 0.032760 0.000000 0.014081 0.482646 -0.000047 0.001373 0.483463 0.000004 -0.000018 0.160936 -0.000003 0.000053 0.010938 * d-type functions 12 2 2476.7220 704.06480 259.24870 108.35570 48.746220 22.967270 10.909350 5.1754750 2.3616410 1.0098370 0.3906571 0.1332606 0.000167 -0.000048 0.001464 -0.000422 0.009050 -0.002633 0.039906 -0.011630 0.125591 -0.037248 0.274765 -0.081153 0.392723 -0.111373 0.311903 -0.051534 0.091489 0.191838 0.004335 0.431059 0.000840 0.427268 -0.000045 0.203804 ****************************************************************************** /Rh.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * RHODIUM: Rh * * =========== * * Reference state: * * The atomic ground state, Rh(4F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 45 * s-type functions 23 5 929378000 111008700 21009460. 4741742.0 1217083.0 353110.60 114240.40 40087.940 15046.750 6028.1360 2538.8120 1115.3500 509.96930 239.63150 111.99460 54.147270 26.319690 11.329400 5.8670960 2.9761080 1.2411080 0.5309223 0.0628862 0.000017 -0.000006 -0.000002 0.000001 0.000000 0.000056 -0.000019 -0.000008 0.000003 0.000001 0.000160 -0.000054 -0.000023 0.000010 0.000002 0.000431 -0.000145 -0.000063 0.000026 0.000006 0.001073 -0.000362 -0.000156 0.000064 0.000015 0.002489 -0.000842 -0.000363 0.000148 0.000036 0.005572 -0.001894 -0.000817 0.000334 0.000080 0.012490 -0.004284 -0.001848 0.000755 0.000181 0.027853 -0.009691 -0.004195 0.001720 0.000409 0.061496 -0.022028 -0.009556 0.003905 0.000939 0.131231 -0.049489 -0.021691 0.008930 0.002115 0.244204 -0.102673 -0.045541 0.018647 0.004517 0.339414 -0.174602 -0.080403 0.033546 0.007866 0.271875 -0.189370 -0.091047 0.037459 0.009398 0.075363 0.061370 0.036023 -0.014092 -0.004444 0.000070 0.533269 0.405872 -0.189226 -0.043587 0.001584 0.487849 0.505744 -0.240696 -0.064114 -0.000968 0.087151 -0.313884 0.170385 0.056335 0.000623 -0.011182 -0.788113 0.784956 0.187547 -0.000308 0.004802 -0.228998 0.121030 0.071000 0.000109 -0.001531 -0.011175 -0.907847 -0.415219 -0.000030 0.000361 0.000048 -0.434382 -0.157019 0.000003 -0.000037 -0.000079 -0.003979 1.082786 * p-type functions 19 3 1449196.0 213904.40 47865.170 13702.280 4669.2180 1803.0640 761.82740 344.43200 164.28620 81.623130 41.887000 21.782800 11.270260 5.9078050 3.0532760 1.5414790 0.7477805 0.3479006 0.1279030 0.000018 -0.000008 0.000003 0.000070 -0.000031 0.000012 0.000256 -0.000115 0.000044 0.000920 -0.000413 0.000159 0.003283 -0.001478 0.000568 0.011365 -0.005159 0.001987 0.036395 -0.016761 0.006469 0.100579 -0.047736 0.018535 0.219842 -0.109027 0.042635 0.342904 -0.180590 0.071617 0.318778 -0.155083 0.059799 0.137032 0.099936 -0.058459 0.018709 0.440250 -0.237854 0.001112 0.449065 -0.282398 -0.000064 0.141812 0.094311 0.000015 0.009345 0.514647 -0.000055 0.001424 0.447721 0.000006 -0.000067 0.129564 -0.000004 0.000057 0.007584 * d-type functions 12 2 2733.3870 719.71690 262.81470 109.05680 48.689940 22.909960 10.963730 5.2380870 2.3729900 1.0239690 0.4046955 0.1414722 0.000170 -0.000051 0.001617 -0.000484 0.009943 -0.003019 0.044163 -0.013383 0.137986 -0.042778 0.289176 -0.088530 0.393508 -0.116149 0.293421 -0.035642 0.076351 0.229809 0.002395 0.437417 0.001080 0.398852 -0.000048 0.179956 ****************************************************************************** /Pd.ANO-DK3.Tsuchiya.23s19p12d.4s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PALLADIUM: Pd * * ============= * * Reference state: * * The atomic ground state, Pd(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 46 * s-type functions 23 4 105146000 121776900 21652850. 4799803.0 1223708.0 352350.40 113695.70 40045.200 15077.210 6025.5250 2537.5220 1115.8770 509.51880 239.24080 110.51610 55.782290 28.003580 12.744070 6.9481750 3.6695430 1.7771000 0.8422393 0.3621442 0.000017 -0.000006 -0.000002 -0.000001 0.000058 -0.000020 -0.000008 -0.000003 0.000172 -0.000058 -0.000025 -0.000010 0.000461 -0.000156 -0.000068 -0.000028 0.001152 -0.000390 -0.000169 -0.000070 0.002679 -0.000910 -0.000394 -0.000162 0.005961 -0.002035 -0.000883 -0.000364 0.013228 -0.004556 -0.001977 -0.000814 0.029480 -0.010321 -0.004493 -0.001853 0.065059 -0.023433 -0.010227 -0.004216 0.137126 -0.052257 -0.023046 -0.009534 0.252224 -0.107199 -0.047897 -0.019825 0.342169 -0.180380 -0.083757 -0.035035 0.260468 -0.181153 -0.087941 -0.036889 0.066092 0.086515 0.051776 0.022163 -0.002003 0.518569 0.401626 0.187108 0.002339 0.471998 0.492228 0.240498 -0.001525 0.098423 -0.208940 -0.117653 0.001101 -0.011670 -0.765372 -0.681472 -0.000624 0.006299 -0.332920 -0.390780 0.000280 -0.002485 -0.025114 0.630669 -0.000103 0.000780 -0.001079 0.699573 0.000023 -0.000184 -0.000367 0.127398 * p-type functions 19 3 1451530.0 214303.60 47983.560 13714.470 4669.5630 1804.1900 761.89240 344.42840 164.27330 81.599440 41.887370 21.763920 11.271320 5.9225490 3.0323550 1.5370540 0.7460176 0.3439450 0.1275604 0.000019 -0.000009 0.000003 0.000077 -0.000034 0.000013 0.000279 -0.000126 0.000049 0.001004 -0.000454 0.000176 0.003568 -0.001619 0.000628 0.012299 -0.005628 0.002188 0.039220 -0.018225 0.007094 0.107238 -0.051411 0.020160 0.230661 -0.115723 0.045664 0.349439 -0.186169 0.074677 0.308650 -0.145092 0.055409 0.123181 0.130491 -0.073690 0.014689 0.463637 -0.258740 0.001069 0.427348 -0.267708 -0.000201 0.117734 0.156071 0.000060 0.005444 0.526915 -0.000078 0.001717 0.411199 0.000013 -0.000144 0.112268 -0.000006 0.000098 0.006431 * d-type functions 12 2 2664.8900 747.02560 276.79020 116.33710 52.053150 24.191290 11.336250 5.3113190 2.3214210 0.9717856 0.3694030 0.1226713 0.000189 -0.000057 0.001655 -0.000487 0.009911 -0.002990 0.043314 -0.012937 0.138082 -0.042519 0.299779 -0.090450 0.408429 -0.119808 0.283284 -0.016242 0.061244 0.271632 0.000054 0.440155 0.000849 0.373254 -0.000221 0.176929 ****************************************************************************** /Ag.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SILVER: Ag * * ========== * * Reference state: * * The atomic ground state, Ag(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 47 * s-type functions 23 5 142420400 134342400 22221430. 4761214.0 1202956.0 349771.70 112585.30 39349.020 14864.230 5987.0730 2547.7870 1135.4020 519.99390 241.07010 107.12390 52.477240 25.543550 10.282920 5.0324640 1.7024590 0.7207209 0.1048582 0.0380606 0.000015 -0.000005 -0.000002 0.000001 0.000000 0.000062 -0.000021 -0.000009 0.000004 0.000001 0.000187 -0.000063 -0.000028 0.000012 0.000003 0.000505 -0.000171 -0.000075 0.000031 0.000007 0.001243 -0.000423 -0.000184 0.000077 0.000017 0.002861 -0.000976 -0.000425 0.000178 0.000040 0.006455 -0.002214 -0.000966 0.000403 0.000090 0.014303 -0.004951 -0.002158 0.000903 0.000202 0.031366 -0.011043 -0.004844 0.002020 0.000450 0.068303 -0.024779 -0.010848 0.004557 0.001021 0.140516 -0.053995 -0.024051 0.010025 0.002231 0.253708 -0.108937 -0.048731 0.020646 0.004638 0.344969 -0.184095 -0.086756 0.036327 0.008071 0.257395 -0.179624 -0.086379 0.037963 0.008640 0.056807 0.142124 0.082804 -0.039740 -0.009307 -0.003120 0.580461 0.489886 -0.226094 -0.050746 0.001858 0.409964 0.403837 -0.219353 -0.052132 -0.000860 0.048162 -0.632991 0.481560 0.121226 0.000394 -0.006248 -0.677693 0.702747 0.178481 -0.000132 0.001594 -0.054020 -0.781205 -0.265601 0.000053 -0.000667 0.006584 -0.621132 -0.298204 -0.000011 0.000130 -0.001335 -0.018734 0.570872 0.000005 -0.000059 0.000597 0.005760 0.567955 * p-type functions 19 3 1489043.0 217383.20 48066.390 13707.480 4678.8940 1806.3970 761.82950 344.42310 164.25420 81.556610 41.824890 21.705110 11.276060 5.9409340 3.0334390 1.5312680 0.7457042 0.3443097 0.1169211 0.000021 -0.000010 0.000004 0.000083 -0.000038 0.000015 0.000306 -0.000139 0.000055 0.001092 -0.000497 0.000196 0.003859 -0.001764 0.000696 0.013301 -0.006135 0.002430 0.042185 -0.019770 0.007838 0.114085 -0.055238 0.022083 0.241402 -0.122451 0.049243 0.355338 -0.191400 0.078369 0.297906 -0.133090 0.050480 0.109522 0.162028 -0.090945 0.011424 0.483038 -0.281236 0.000969 0.401339 -0.249579 -0.000257 0.097279 0.217698 0.000066 0.003803 0.544141 -0.000079 0.001436 0.373951 0.000014 -0.000115 0.083460 -0.000005 0.000054 0.003390 * d-type functions 12 2 4187.0490 934.14040 303.65240 119.14120 51.770470 23.949640 11.350170 5.4371820 2.4745750 1.0762690 0.4347753 0.1573258 0.000108 -0.000034 0.001374 -0.000436 0.010201 -0.003288 0.048375 -0.015562 0.153283 -0.050594 0.315044 -0.102085 0.401689 -0.124393 0.258346 -0.001915 0.054664 0.287506 0.000845 0.441980 0.000579 0.354612 -0.000144 0.141146 ****************************************************************************** /Cd.ANO-DK3.Tsuchiya.23s19p12d.5s3p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CADMIUM: Cd * * =========== * * Reference state: * * The atomic ground state, Cd(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 48 * s-type functions 23 5 128092500 133861400 22228700. 4766142.0 1210827.0 349789.40 112159.30 39264.130 14832.470 5971.2030 2542.9580 1133.7150 522.54220 245.84200 111.78690 55.120140 26.937380 11.171210 5.4914430 1.8634490 0.8099095 0.1324990 0.0472624 0.000017 -0.000006 -0.000003 0.000001 0.000000 0.000066 -0.000022 -0.000010 0.000004 0.000001 0.000201 -0.000068 -0.000030 0.000013 0.000003 0.000538 -0.000183 -0.000080 0.000034 0.000008 0.001324 -0.000452 -0.000198 0.000084 0.000021 0.003071 -0.001052 -0.000460 0.000195 0.000048 0.006889 -0.002373 -0.001041 0.000441 0.000109 0.015180 -0.005281 -0.002314 0.000983 0.000244 0.033265 -0.011776 -0.005191 0.002196 0.000543 0.071966 -0.026287 -0.011583 0.004935 0.001225 0.146830 -0.056940 -0.025491 0.010786 0.002664 0.260672 -0.113466 -0.051170 0.021996 0.005471 0.340765 -0.185054 -0.087787 0.037314 0.009212 0.244575 -0.171147 -0.083037 0.037123 0.009338 0.053881 0.145993 0.086830 -0.042217 -0.010845 -0.002396 0.575951 0.487005 -0.228595 -0.057222 0.001608 0.410448 0.414532 -0.228746 -0.059933 -0.000766 0.049104 -0.600882 0.462107 0.128533 0.000338 -0.005197 -0.710498 0.743635 0.213061 -0.000116 0.001294 -0.062819 -0.752712 -0.293024 0.000049 -0.000578 0.008558 -0.651813 -0.345476 -0.000010 0.000112 -0.001731 -0.020872 0.613440 0.000005 -0.000049 0.000728 0.006166 0.550004 * p-type functions 19 3 1530484.0 219471.90 48278.480 13669.230 4679.8230 1819.0400 765.29890 343.95300 163.61800 81.452670 41.792720 21.451780 11.152850 5.9224060 3.1043460 1.5588140 0.7456575 0.3133162 0.0028825 0.000022 -0.000010 0.000004 0.000090 -0.000041 0.000017 0.000333 -0.000152 0.000061 0.001195 -0.000548 0.000220 0.004145 -0.001908 0.000767 0.014175 -0.006588 0.002658 0.045274 -0.021388 0.008640 0.122149 -0.059729 0.024336 0.252573 -0.129494 0.053108 0.358183 -0.195021 0.081437 0.287622 -0.119198 0.044529 0.097267 0.200030 -0.113324 0.007353 0.501041 -0.303806 0.001413 0.362499 -0.222007 -0.000584 0.080142 0.263076 0.000187 0.004600 0.562414 -0.000112 0.000706 0.350106 0.000018 0.000029 0.053337 -0.000000 -0.000000 0.000050 * d-type functions 12 2 3154.2040 881.02700 324.49920 137.02920 61.981320 29.315420 14.046690 6.7551600 3.1051580 1.3765190 0.5698943 0.2108927 0.000173 -0.000059 0.001508 -0.000507 0.009033 -0.003087 0.039385 -0.013414 0.125629 -0.043864 0.277785 -0.096083 0.397201 -0.133143 0.305793 -0.045014 0.082638 0.247422 0.002508 0.451491 0.000860 0.379983 -0.000220 0.144381 ****************************************************************************** /In.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * INDIUM: In * * ========== * * Reference state: * * The atomic ground state, In(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 49 * s-type functions 23 5 130987800 134767200 22385440. 4789610.0 1210639.0 349321.70 112120.90 39228.990 14810.670 5965.7590 2540.6890 1133.3360 522.20260 245.66030 111.54350 55.455420 27.427970 11.668550 5.7753090 2.0480420 0.9077927 0.1679998 0.0622797 0.000018 -0.000006 -0.000003 0.000001 0.000000 0.000071 -0.000024 -0.000011 0.000005 0.000001 0.000215 -0.000073 -0.000032 0.000014 0.000004 0.000576 -0.000197 -0.000087 0.000037 0.000010 0.001417 -0.000486 -0.000214 0.000092 0.000025 0.003274 -0.001126 -0.000495 0.000213 0.000059 0.007322 -0.002533 -0.001116 0.000479 0.000133 0.016121 -0.005634 -0.002482 0.001068 0.000297 0.035158 -0.012519 -0.005544 0.002378 0.000661 0.075641 -0.027807 -0.012325 0.005321 0.001483 0.153045 -0.059932 -0.026966 0.011572 0.003213 0.267760 -0.118021 -0.053631 0.023363 0.006526 0.341230 -0.189262 -0.090376 0.038990 0.010824 0.232088 -0.161107 -0.078921 0.035830 0.010123 0.046455 0.178074 0.109472 -0.053456 -0.015348 -0.002297 0.577987 0.501320 -0.240093 -0.067721 0.001394 0.383588 0.387184 -0.219246 -0.064794 -0.000667 0.044540 -0.619889 0.488106 0.153309 0.000289 -0.004313 -0.694947 0.748047 0.243307 -0.000101 0.001092 -0.063442 -0.732217 -0.324118 0.000044 -0.000510 0.007831 -0.684096 -0.416926 -0.000010 0.000103 -0.001680 -0.024594 0.673201 0.000004 -0.000044 0.000690 0.006767 0.521883 * p-type functions 19 4 1483518.0 219265.50 48768.660 13830.440 4711.2640 1833.0070 782.05490 355.33830 168.28210 82.127020 40.882440 20.046560 10.011930 5.0461630 2.4150960 1.1175090 0.4895068 0.1395435 0.0444441 0.000025 -0.000011 0.000005 0.000001 0.000097 -0.000045 0.000018 0.000004 0.000357 -0.000164 0.000067 0.000013 0.001280 -0.000591 0.000242 0.000048 0.004468 -0.002070 0.000847 0.000168 0.014953 -0.007001 0.002882 0.000579 0.046160 -0.021959 0.009022 0.001787 0.123694 -0.060966 0.025354 0.005108 0.261404 -0.135064 0.056339 0.011150 0.374585 -0.205818 0.087904 0.017926 0.283604 -0.100621 0.034669 0.006032 0.077754 0.289261 -0.164182 -0.032611 0.002233 0.554715 -0.364013 -0.081090 0.001288 0.272031 -0.078182 -0.004528 -0.000636 0.028760 0.521331 0.122500 0.000204 0.001149 0.532451 0.176707 -0.000093 0.000153 0.130706 -0.051543 0.000023 -0.000001 0.003186 -0.554945 -0.000007 -0.000005 0.000070 -0.535327 * d-type functions 12 2 3946.8670 1011.8900 342.35370 138.16580 61.665420 29.300080 14.248400 6.9975390 3.3209260 1.5117360 0.6494800 0.2523369 0.000133 -0.000047 0.001392 -0.000494 0.009681 -0.003476 0.043970 -0.015807 0.136998 -0.050389 0.287692 -0.104826 0.391573 -0.137019 0.287586 -0.036476 0.077567 0.257497 0.003363 0.455345 0.000575 0.367831 -0.000143 0.122494 ****************************************************************************** /Sn.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TIN: Sn * * ======= * * Reference state: * * The atomic ground state, Sn(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 50 * s-type functions 23 5 134328800 138514200 22415860. 4777382.0 1210921.0 349157.10 112121.60 39180.990 14787.450 5962.9570 2540.4210 1130.9210 522.62180 247.50390 111.72140 55.480780 27.527550 11.957690 5.9659470 2.2137980 0.9963783 0.2058560 0.0779178 0.000019 -0.000007 -0.000003 0.000001 -0.000000 0.000075 -0.000026 -0.000011 0.000005 -0.000002 0.000232 -0.000080 -0.000035 0.000015 -0.000005 0.000615 -0.000211 -0.000093 0.000041 -0.000012 0.001512 -0.000520 -0.000230 0.000100 -0.000030 0.003486 -0.001204 -0.000532 0.000232 -0.000069 0.007777 -0.002703 -0.001197 0.000520 -0.000156 0.017105 -0.006006 -0.002659 0.001159 -0.000348 0.037119 -0.013293 -0.005916 0.002572 -0.000771 0.079241 -0.029325 -0.013066 0.005715 -0.001718 0.159565 -0.063073 -0.028536 0.012412 -0.003720 0.275186 -0.122942 -0.056237 0.024829 -0.007477 0.337876 -0.191131 -0.091986 0.040237 -0.012067 0.220441 -0.150784 -0.074200 0.034237 -0.010416 0.041640 0.209288 0.131895 -0.065019 0.020030 -0.002775 0.586435 0.524077 -0.256101 0.078289 0.001545 0.351802 0.347261 -0.203188 0.064931 -0.000775 0.037129 -0.661427 0.538888 -0.183365 0.000354 -0.003148 -0.657399 0.728757 -0.258926 -0.000130 0.000764 -0.060085 -0.738490 0.358018 0.000055 -0.000387 0.006554 -0.693419 0.466819 -0.000013 0.000079 -0.001488 -0.026083 -0.700101 0.000005 -0.000032 0.000593 0.006431 -0.524102 * p-type functions 19 4 1554713.0 222685.20 48836.280 13824.970 4700.4290 1831.6950 782.88450 355.50190 168.34000 82.183830 40.912480 20.014470 10.006760 5.0146660 2.4031970 1.1036420 0.4581794 0.1630945 0.0567559 0.000026 -0.000012 -0.000005 0.000001 0.000106 -0.000049 -0.000020 0.000005 0.000389 -0.000180 -0.000075 0.000017 0.001390 -0.000646 -0.000269 0.000063 0.004844 -0.002259 -0.000941 0.000220 0.016047 -0.007567 -0.003170 0.000744 0.049279 -0.023625 -0.009891 0.002306 0.130905 -0.065108 -0.027569 0.006488 0.271583 -0.141747 -0.060309 0.014074 0.376883 -0.208642 -0.090684 0.021524 0.270164 -0.082192 -0.025984 0.005331 0.067945 0.324198 0.189066 -0.045388 0.001284 0.554891 0.376692 -0.097003 0.001138 0.239644 0.022421 0.007557 -0.000593 0.020575 -0.571687 0.168834 0.000183 0.001445 -0.502737 0.193561 -0.000089 -0.000103 -0.086796 -0.105836 0.000030 0.000057 0.000906 -0.600123 -0.000009 -0.000024 -0.000940 -0.451332 * d-type functions 12 2 2998.1590 841.31040 317.74710 138.90840 65.247370 32.196210 16.222610 8.1605430 3.9382840 1.8140800 0.7877425 0.3085579 0.000239 -0.000089 0.002019 -0.000750 0.011141 -0.004180 0.044034 -0.016569 0.129484 -0.049745 0.265639 -0.101486 0.372760 -0.137369 0.307720 -0.061998 0.099094 0.225933 0.005976 0.462672 0.000647 0.388359 -0.000167 0.122829 ****************************************************************************** /Sb.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ANTIMONY: Sb * * ============ * * Reference state: * * The atomic ground state, Sb(4S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 51 * s-type functions 23 5 131920500 136306300 22598840. 4816904.0 1213934.0 348858.20 111634.90 39026.160 14750.000 5953.6340 2539.3930 1131.7840 523.56350 248.35160 111.86190 55.841460 28.008870 12.643170 6.3499160 2.4099320 1.1048950 0.2415808 0.0927345 0.000021 -0.000007 -0.000003 0.000001 -0.000000 0.000081 -0.000028 -0.000012 0.000005 -0.000002 0.000245 -0.000084 -0.000037 0.000017 -0.000005 0.000656 -0.000226 -0.000100 0.000044 -0.000014 0.001613 -0.000558 -0.000247 0.000109 -0.000035 0.003723 -0.001291 -0.000573 0.000253 -0.000080 0.008292 -0.002895 -0.001287 0.000567 -0.000180 0.018122 -0.006393 -0.002845 0.001256 -0.000399 0.039151 -0.014103 -0.006304 0.002776 -0.000881 0.083054 -0.030936 -0.013863 0.006140 -0.001951 0.165602 -0.066109 -0.030041 0.013242 -0.004201 0.281282 -0.127225 -0.058647 0.026220 -0.008346 0.336053 -0.193920 -0.093811 0.041617 -0.013222 0.208808 -0.139121 -0.069180 0.032379 -0.010392 0.036297 0.239990 0.156214 -0.077730 0.025222 -0.002651 0.584109 0.532800 -0.265465 0.086242 0.001424 0.326399 0.322776 -0.194108 0.065584 -0.000726 0.033746 -0.659235 0.546899 -0.197025 0.000320 -0.002102 -0.661287 0.746549 -0.283963 -0.000117 0.000477 -0.064030 -0.717416 0.374319 0.000051 -0.000286 0.006814 -0.721949 0.516829 -0.000012 0.000057 -0.001525 -0.029326 -0.730239 0.000005 -0.000022 0.000602 0.006846 -0.516985 * p-type functions 19 4 1591379.0 229253.50 49011.810 13697.750 4690.2410 1833.5570 782.94770 355.69870 168.46870 82.240830 40.923930 20.006210 10.007870 4.9749960 2.4005970 1.1009880 0.4132788 0.1710224 0.0649361 0.000028 -0.000013 -0.000005 0.000001 0.000113 -0.000053 -0.000022 0.000006 0.000428 -0.000199 -0.000084 0.000022 0.001519 -0.000710 -0.000301 0.000078 0.005200 -0.002441 -0.001035 0.000268 0.017218 -0.008174 -0.003481 0.000903 0.052613 -0.025418 -0.010840 0.002810 0.138048 -0.069259 -0.029826 0.007750 0.281559 -0.148438 -0.064412 0.016740 0.378373 -0.210629 -0.092954 0.024253 0.256369 -0.062463 -0.016457 0.003775 0.058891 0.358017 0.215314 -0.058739 0.000799 0.550700 0.383731 -0.107752 0.000890 0.209262 -0.036409 0.023684 -0.000493 0.013982 -0.610317 0.212911 0.000133 0.001724 -0.464631 0.190108 -0.000068 -0.000321 -0.057280 -0.207566 0.000031 0.000155 0.005031 -0.610068 -0.000009 -0.000049 -0.001436 -0.350883 * d-type functions 12 2 2970.4100 836.70590 315.29580 137.19390 64.964030 32.272890 16.285140 8.2896380 4.1242600 1.9534350 0.8742733 0.3511261 0.000271 -0.000105 0.002257 -0.000871 0.012568 -0.004899 0.048880 -0.019136 0.137843 -0.055103 0.276778 -0.109787 0.375194 -0.142489 0.286911 -0.048978 0.089458 0.238116 0.006515 0.462380 0.000319 0.375923 -0.000082 0.110293 ****************************************************************************** /Te.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TELLURIUM: Te * * ============= * * Reference state: * * The atomic ground state, Te(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 52 * s-type functions 23 5 136794600 138400700 22653740. 4808791.0 1214584.0 349443.90 111273.80 38892.950 14740.350 5949.3830 2536.9970 1131.8960 524.36790 249.43870 111.68480 55.564540 27.901800 12.897780 6.5154310 2.5788470 1.1970580 0.2828271 0.1092025 0.000022 -0.000008 -0.000003 0.000002 -0.000000 0.000086 -0.000030 -0.000013 0.000006 -0.000002 0.000263 -0.000091 -0.000041 0.000018 -0.000006 0.000702 -0.000243 -0.000108 0.000048 -0.000016 0.001713 -0.000594 -0.000265 0.000118 -0.000039 0.003961 -0.001379 -0.000615 0.000274 -0.000091 0.008843 -0.003101 -0.001385 0.000617 -0.000206 0.019150 -0.006788 -0.003034 0.001355 -0.000451 0.041161 -0.014913 -0.006696 0.002985 -0.000994 0.087067 -0.032648 -0.014705 0.006592 -0.002196 0.171839 -0.069274 -0.031636 0.014120 -0.004702 0.287123 -0.131540 -0.061037 0.027628 -0.009218 0.333176 -0.196004 -0.095449 0.042896 -0.014319 0.197332 -0.126577 -0.063191 0.030038 -0.010073 0.031828 0.275001 0.183734 -0.092490 0.031371 -0.002760 0.587406 0.552004 -0.280562 0.096137 0.001462 0.293390 0.275636 -0.172454 0.061012 -0.000785 0.026839 -0.700494 0.602393 -0.228371 0.000358 -0.001156 -0.621436 0.720618 -0.291853 -0.000137 0.000196 -0.058676 -0.735344 0.409239 0.000058 -0.000182 0.005133 -0.721465 0.552229 -0.000014 0.000034 -0.001182 -0.029933 -0.752951 0.000005 -0.000012 0.000459 0.006189 -0.521003 * p-type functions 19 4 1504958.0 220497.10 48494.470 13771.370 4716.6030 1832.3020 777.36320 352.86710 168.52540 83.523740 42.277110 21.125040 10.777520 5.4825470 2.6663100 1.2446870 0.4885081 0.2017069 0.0746129 0.000032 -0.000015 -0.000006 0.000002 0.000125 -0.000058 -0.000025 0.000007 0.000460 -0.000215 -0.000093 0.000026 0.001621 -0.000762 -0.000329 0.000091 0.005582 -0.002637 -0.001137 0.000316 0.018632 -0.008900 -0.003851 0.001071 0.056943 -0.027736 -0.012027 0.003345 0.146210 -0.073975 -0.032392 0.009029 0.286315 -0.152535 -0.067342 0.018783 0.369813 -0.206547 -0.092641 0.025934 0.246124 -0.055852 -0.013263 0.003105 0.058200 0.346776 0.212549 -0.062423 0.001335 0.541159 0.385377 -0.116640 0.000775 0.223768 -0.007626 0.016186 -0.000437 0.019162 -0.598268 0.227787 0.000107 0.001256 -0.486273 0.217005 -0.000058 -0.000122 -0.065261 -0.217178 0.000025 0.000049 0.003880 -0.611246 -0.000006 -0.000025 -0.001571 -0.355126 * d-type functions 12 2 2974.8340 835.10790 315.11590 136.90400 64.812320 32.292150 16.335140 8.3150830 4.1069480 1.9639020 0.8996009 0.3698690 0.000301 -0.000121 0.002506 -0.001000 0.013823 -0.005581 0.053472 -0.021655 0.147596 -0.061213 0.287536 -0.117595 0.377647 -0.147699 0.271787 -0.028802 0.076283 0.277030 0.004057 0.469474 0.000455 0.338636 -0.000138 0.084802 ****************************************************************************** /I.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * IODINE: I * * ========= * * Reference state: * * The atomic ground state, I(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 53 * s-type functions 23 5 135076100 140741000 23304840. 4881740.0 1211491.0 346880.40 110907.50 38854.140 14707.510 5940.2180 2537.5450 1132.6500 524.29710 249.55940 111.31510 55.110580 27.496280 13.209670 6.7077410 2.7679910 1.2992520 0.3242322 0.1258056 0.000024 -0.000008 -0.000004 0.000002 0.000001 0.000090 -0.000031 -0.000014 0.000006 0.000002 0.000276 -0.000096 -0.000043 0.000019 0.000007 0.000750 -0.000261 -0.000117 0.000053 0.000018 0.001844 -0.000642 -0.000287 0.000130 0.000045 0.004224 -0.001476 -0.000661 0.000298 0.000103 0.009349 -0.003293 -0.001477 0.000666 0.000230 0.020238 -0.007207 -0.003236 0.001462 0.000506 0.043395 -0.015815 -0.007131 0.003216 0.001112 0.090965 -0.034335 -0.015544 0.007047 0.002438 0.177759 -0.072374 -0.033202 0.015000 0.005192 0.293149 -0.135983 -0.063532 0.029086 0.010070 0.330730 -0.198469 -0.097207 0.044265 0.015375 0.185303 -0.112104 -0.056200 0.027066 0.009374 0.027232 0.311619 0.214226 -0.108957 -0.038283 -0.002538 0.589361 0.569201 -0.295595 -0.105843 0.001357 0.259661 0.225973 -0.147653 -0.053904 -0.000781 0.018369 -0.733838 0.651107 0.256904 0.000359 0.000652 -0.587555 0.699966 0.299376 -0.000140 -0.000411 -0.054728 -0.745330 -0.437872 0.000059 0.000046 0.003674 -0.728413 -0.585762 -0.000014 -0.000019 -0.000866 -0.031166 0.773753 0.000005 0.000009 0.000342 0.005831 0.523122 * p-type functions 19 4 1560129.0 221656.90 48283.240 13753.130 4719.4560 1833.0180 777.29630 352.84850 168.53230 83.534380 42.271890 21.131020 10.787440 5.4456470 2.6732810 1.2646400 0.4828495 0.2023092 0.0780171 0.000034 -0.000016 -0.000007 0.000002 0.000137 -0.000064 -0.000028 0.000008 0.000500 -0.000235 -0.000103 0.000030 0.001746 -0.000825 -0.000361 0.000106 0.005994 -0.002849 -0.001247 0.000368 0.019953 -0.009591 -0.004212 0.001241 0.060605 -0.029738 -0.013103 0.003876 0.153816 -0.078467 -0.034877 0.010294 0.295698 -0.159074 -0.071456 0.021233 0.369466 -0.206793 -0.093900 0.027713 0.232509 -0.035105 -0.002452 0.000381 0.050299 0.377811 0.238394 -0.075668 0.000960 0.534277 0.388349 -0.123104 0.000569 0.196170 -0.066664 0.036046 -0.000360 0.013178 -0.625255 0.265901 0.000077 0.001574 -0.441492 0.198431 -0.000042 -0.000319 -0.049012 -0.319802 0.000020 0.000117 0.003371 -0.591963 -0.000005 -0.000051 -0.001659 -0.282093 * d-type functions 12 2 2857.1150 806.61310 306.28700 135.03150 64.765720 32.410230 16.533210 8.5702670 4.3897500 2.1565630 1.0106490 0.4205920 0.000358 -0.000148 0.002953 -0.001216 0.015791 -0.006564 0.058024 -0.024286 0.156012 -0.066662 0.296684 -0.125206 0.372336 -0.147879 0.254122 -0.019080 0.072202 0.275439 0.005293 0.465776 0.000133 0.336564 -0.000058 0.082542 ****************************************************************************** /Xe.ANO-DK3.Tsuchiya.23s19p12d.5s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * XENON: Xe * * ========= * * Reference state: * * The atomic ground state, Xe(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 54 * s-type functions 23 5 155717500 147832200 23342500. 4837060.0 1205579.0 346137.50 110756.10 38784.920 14683.320 5937.0610 2537.3520 1132.7690 524.60740 250.19720 111.46130 54.341410 25.954400 13.300310 6.7839940 2.8641580 1.3673320 0.3661565 0.1422371 0.000024 -0.000008 -0.000004 0.000002 0.000001 0.000097 -0.000034 -0.000015 0.000007 0.000003 0.000299 -0.000104 -0.000047 0.000021 0.000008 0.000805 -0.000281 -0.000126 0.000058 0.000021 0.001961 -0.000686 -0.000308 0.000140 0.000050 0.004482 -0.001573 -0.000708 0.000323 0.000115 0.009900 -0.003503 -0.001577 0.000719 0.000257 0.021385 -0.007653 -0.003451 0.001577 0.000562 0.045597 -0.016715 -0.007566 0.003450 0.001231 0.094939 -0.036081 -0.016416 0.007525 0.002684 0.183953 -0.075626 -0.034843 0.015917 0.005689 0.298662 -0.140360 -0.066031 0.030578 0.010910 0.326999 -0.199824 -0.098375 0.045304 0.016273 0.173820 -0.097670 -0.049159 0.024086 0.008521 0.023392 0.346905 0.245309 -0.126377 -0.045683 -0.002172 0.601105 0.594660 -0.315225 -0.117266 0.001228 0.223501 0.159589 -0.114370 -0.042086 -0.000813 0.000950 -0.782359 0.728981 0.297123 0.000370 0.005198 -0.534986 0.638564 0.288119 -0.000147 -0.002046 -0.047802 -0.795902 -0.497135 0.000062 0.000682 0.003157 -0.688944 -0.582866 -0.000015 -0.000171 -0.000745 -0.028732 0.800077 0.000005 0.000063 0.000301 0.004528 0.520705 * p-type functions 19 4 1414129.0 212102.70 48312.330 13855.470 4726.7550 1831.3610 777.10870 352.93570 168.53030 83.480670 42.206630 21.021800 10.772700 5.4300830 2.7140930 1.3194680 0.5309124 0.2244084 0.0877212 0.000039 -0.000018 -0.000008 0.000003 0.000149 -0.000070 -0.000031 0.000010 0.000530 -0.000251 -0.000111 0.000034 0.001871 -0.000889 -0.000395 0.000121 0.006456 -0.003085 -0.001372 0.000422 0.021364 -0.010338 -0.004605 0.001414 0.064336 -0.031783 -0.014228 0.004389 0.161487 -0.083091 -0.037476 0.011527 0.305050 -0.165528 -0.075650 0.023458 0.368403 -0.206588 -0.094838 0.029119 0.218813 -0.011188 0.010427 -0.003644 0.043035 0.410289 0.267355 -0.089172 0.000421 0.518461 0.381873 -0.125774 0.000517 0.170868 -0.122856 0.059493 -0.000358 0.009033 -0.632982 0.289506 0.000085 0.001847 -0.403473 0.186856 -0.000044 -0.000449 -0.043142 -0.352592 0.000019 0.000182 0.002684 -0.587385 -0.000005 -0.000055 -0.000877 -0.262433 * d-type functions 12 2 2717.0610 782.49400 304.89690 135.43650 64.687880 32.341750 16.524130 8.5701600 4.3730760 2.1629240 1.0300830 0.4349987 0.000432 -0.000183 0.003365 -0.001424 0.017031 -0.007277 0.062621 -0.026959 0.167030 -0.073419 0.308029 -0.133298 0.371981 -0.149613 0.237369 0.005156 0.061066 0.311369 0.003407 0.467717 0.000213 0.298518 -0.000094 0.064016 ****************************************************************************** /Cs.ANO-DK3.Tsuchiya.27s23p15d.6s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CESIUM: Cs * * ========== * * Reference state: * * The atomic ground state, Cs(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 55 * s-type functions 27 6 337512770 329164450 702162870 160797830 38050111. 10087667. 2887854.7 918884.37 320184.75 116739.52 43840.534 17034.634 6895.4193 2906.3094 1271.0359 576.42624 270.18571 117.73485 57.199090 27.494259 14.161049 7.2550575 3.1159224 1.5077524 0.4420974 0.1893748 0.0213883 0.000003 -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000010 -0.000003 -0.000002 0.000001 0.000000 -0.000000 0.000024 -0.000008 -0.000004 0.000002 0.000001 -0.000000 0.000071 -0.000025 -0.000011 0.000005 0.000002 -0.000000 0.000185 -0.000065 -0.000029 0.000013 0.000005 -0.000001 0.000444 -0.000156 -0.000070 0.000032 0.000012 -0.000003 0.001014 -0.000355 -0.000160 0.000074 0.000028 -0.000006 0.002114 -0.000743 -0.000335 0.000154 0.000058 -0.000013 0.004346 -0.001532 -0.000692 0.000319 0.000120 -0.000028 0.009138 -0.003248 -0.001468 0.000676 0.000254 -0.000058 0.019466 -0.006984 -0.003161 0.001459 0.000549 -0.000126 0.041550 -0.015256 -0.006929 0.003193 0.001201 -0.000276 0.087639 -0.033236 -0.015171 0.007023 0.002641 -0.000604 0.174703 -0.071376 -0.032954 0.015219 0.005729 -0.001316 0.295190 -0.136781 -0.064453 0.030108 0.011336 -0.002591 0.337908 -0.202744 -0.099762 0.046510 0.017568 -0.004045 0.187756 -0.109651 -0.055690 0.027212 0.010255 -0.002313 0.026512 0.340401 0.241914 -0.125572 -0.048108 0.010956 -0.003021 0.602976 0.595899 -0.320517 -0.125268 0.029069 0.001785 0.226941 0.172941 -0.121925 -0.048865 0.010736 -0.001187 0.003567 -0.769455 0.719790 0.313229 -0.071972 0.000570 0.004552 -0.551601 0.675583 0.318873 -0.077013 -0.000241 -0.001840 -0.052520 -0.771152 -0.503208 0.126992 0.000106 0.000622 0.003410 -0.721414 -0.667540 0.169058 -0.000031 -0.000182 -0.000914 -0.036199 0.758788 -0.237181 0.000012 0.000076 0.000408 0.005973 0.594156 -0.340596 -0.000001 -0.000008 -0.000037 -0.000513 0.007630 1.110125 * p-type functions 23 4 49266422. 7155592.7 1493739.1 378445.40 112582.71 37774.967 14015.011 5687.2591 2474.0438 1141.9148 553.43456 279.34109 145.31004 77.294283 41.481309 22.052273 11.907965 6.3685109 3.2260643 1.5888705 0.6762006 0.2960424 0.1181973 0.000003 -0.000001 -0.000001 -0.000000 0.000009 -0.000004 -0.000002 -0.000001 0.000027 -0.000013 -0.000006 -0.000002 0.000075 -0.000036 -0.000016 -0.000005 0.000205 -0.000098 -0.000044 -0.000015 0.000574 -0.000273 -0.000123 -0.000041 0.001622 -0.000775 -0.000349 -0.000117 0.004661 -0.002237 -0.001008 -0.000337 0.013379 -0.006479 -0.002923 -0.000981 0.036713 -0.018047 -0.008168 -0.002736 0.091160 -0.046069 -0.020970 -0.007048 0.190010 -0.099989 -0.045906 -0.015411 0.305582 -0.169811 -0.078985 -0.026685 0.325240 -0.177832 -0.082112 -0.027487 0.183004 0.017026 0.025828 0.009593 0.038609 0.378167 0.249225 0.090334 0.001487 0.493968 0.374580 0.136931 0.000247 0.205117 -0.032300 -0.029680 -0.000212 0.021391 -0.596576 -0.292786 0.000008 0.000730 -0.479816 -0.266315 -0.000018 0.000050 -0.067456 0.293798 0.000007 -0.000028 0.002917 0.646376 -0.000002 0.000003 -0.000978 0.268944 * d-type functions 15 2 10218.687 3072.7965 1118.0421 462.71444 208.73415 99.633969 49.790638 25.675450 13.656560 7.3809680 3.9861239 2.1433568 1.1592979 0.6204062 0.2984116 0.000041 -0.000018 0.000270 -0.000117 0.001643 -0.000712 0.008165 -0.003567 0.032589 -0.014301 0.100184 -0.044755 0.224203 -0.100866 0.341144 -0.149497 0.325598 -0.114591 0.161457 0.091876 0.033733 0.340459 0.002162 0.404567 0.000019 0.243599 -0.000027 0.078001 -0.000019 0.010048 ****************************************************************************** /Ba.ANO-DK3.Tsuchiya.27s23p15d.6s4p2d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * BARIUM: Ba * * ========== * * Reference state: * * The atomic ground state, Ba(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 56 * s-type functions 27 6 231733380 353318270 646772800 135837760 34276864. 9784192.6 2982864.2 959158.84 333161.30 121451.51 45954.089 18125.830 7439.6235 3132.3450 1344.2693 591.89171 268.68156 107.92889 49.008609 18.756479 9.6247157 3.5941872 1.8128841 0.5036928 0.2402973 0.0471019 0.0203239 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000003 0.000002 0.000001 0.000000 0.000000 0.000031 -0.000011 0.000005 0.000002 0.000001 0.000000 0.000085 -0.000030 0.000013 0.000006 0.000003 0.000001 0.000201 -0.000071 0.000032 0.000015 0.000006 0.000002 0.000455 -0.000160 0.000072 0.000034 0.000013 0.000004 0.001023 -0.000360 0.000163 0.000076 0.000030 0.000008 0.002181 -0.000770 0.000349 0.000162 0.000064 0.000018 0.004477 -0.001583 0.000718 0.000334 0.000131 0.000037 0.009331 -0.003335 0.001512 0.000704 0.000277 0.000077 0.019485 -0.007003 0.003187 0.001484 0.000584 0.000163 0.040566 -0.015000 0.006823 0.003183 0.001255 0.000350 0.084811 -0.032107 0.014756 0.006879 0.002707 0.000756 0.172360 -0.070840 0.032681 0.015307 0.006042 0.001683 0.301772 -0.138849 0.066027 0.030972 0.012198 0.003408 0.349950 -0.214264 0.104932 0.049930 0.019796 0.005511 0.182987 -0.088010 0.046249 0.021760 0.008494 0.002399 0.019471 0.465201 -0.357239 -0.185160 -0.074370 -0.020885 -0.002491 0.604242 -0.626192 -0.359591 -0.149010 -0.041665 0.001171 0.114265 0.373726 0.315942 0.143972 0.040367 -0.000787 -0.022209 0.863919 0.996293 0.477866 0.138516 0.000381 0.008138 0.126402 -0.500885 -0.342687 -0.106729 -0.000200 -0.004221 -0.021125 -0.906184 -0.840048 -0.264257 0.000072 0.001440 0.005750 -0.067344 0.705762 0.281828 -0.000039 -0.000760 -0.002996 0.018468 0.642178 0.460423 0.000011 0.000209 0.000785 -0.004027 0.022862 -0.667151 -0.000005 -0.000097 -0.000365 0.001818 -0.007108 -0.539759 * p-type functions 23 4 52412462. 7172194.2 1489778.6 380427.65 112665.47 37747.242 14038.281 5684.6149 2475.6452 1142.1328 553.05758 279.37904 145.42437 77.342909 41.441118 22.071772 11.968891 6.3973447 3.2435863 1.6194795 0.6766365 0.3062307 0.1262726 0.000003 -0.000001 -0.000001 -0.000000 0.000010 -0.000005 -0.000002 -0.000001 0.000029 -0.000014 -0.000006 -0.000002 0.000081 -0.000038 -0.000017 -0.000006 0.000222 -0.000106 -0.000048 -0.000017 0.000616 -0.000295 -0.000134 -0.000048 0.001741 -0.000836 -0.000381 -0.000137 0.005002 -0.002414 -0.001102 -0.000393 0.014256 -0.006943 -0.003172 -0.001138 0.039094 -0.019342 -0.008871 -0.003167 0.096202 -0.048965 -0.022573 -0.008120 0.197622 -0.104856 -0.048821 -0.017458 0.311686 -0.174648 -0.082309 -0.029825 0.321036 -0.173587 -0.080859 -0.028593 0.171080 0.039683 0.039850 0.014984 0.032684 0.401785 0.270939 0.106689 0.001380 0.481154 0.372521 0.143325 0.000024 0.184328 -0.085476 -0.053031 -0.000115 0.016600 -0.620227 -0.341984 -0.000029 0.000833 -0.438713 -0.245497 0.000000 -0.000092 -0.054679 0.400344 -0.000001 0.000028 0.004134 0.631527 0.000000 -0.000008 -0.001003 0.182769 * d-type functions 15 2 17086.789 3892.7145 1234.8634 481.59603 213.19864 100.86916 49.953994 25.455172 13.408888 7.2160589 3.8636778 2.0773504 1.1422155 0.6555712 0.3380236 0.000023 -0.000010 0.000227 -0.000101 0.001629 -0.000722 0.008584 -0.003839 0.034505 -0.015500 0.106562 -0.048793 0.238158 -0.109614 0.356276 -0.159141 0.317183 -0.103625 0.140337 0.134282 0.025566 0.378340 0.000761 0.392281 0.000252 0.195754 -0.000150 0.058494 0.000012 0.008497 ****************************************************************************** /La.ANO-DK3.Tsuchiya.27s23p15d.6s4p3d. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * LANTHANUM: La * * ============= * * Reference state: * * The atomic ground state, La(2D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 57 * s-type functions 27 6 611930830 518458560 698010370 132736840 34486860. 10307668. 3126343.0 988865.12 332976.59 121058.41 46349.242 18441.072 7556.8870 3165.2360 1356.7040 597.67854 271.38582 111.61606 50.909647 19.859904 10.201197 3.8668523 1.9737859 0.6007687 0.2887733 0.0507477 0.0208108 0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000010 -0.000003 0.000002 0.000001 0.000000 -0.000000 0.000035 -0.000012 0.000006 0.000003 0.000001 -0.000000 0.000094 -0.000033 0.000015 0.000007 0.000003 -0.000001 0.000203 -0.000072 0.000032 0.000015 0.000006 -0.000002 0.000462 -0.000163 0.000074 0.000035 0.000014 -0.000004 0.001060 -0.000374 0.000170 0.000080 0.000032 -0.000009 0.002322 -0.000823 0.000374 0.000176 0.000071 -0.000021 0.004835 -0.001717 0.000782 0.000367 0.000149 -0.000043 0.009779 -0.003510 0.001597 0.000751 0.000305 -0.000088 0.020112 -0.007267 0.003319 0.001560 0.000633 -0.000183 0.041738 -0.015498 0.007077 0.003332 0.001355 -0.000392 0.087794 -0.033471 0.015439 0.007266 0.002948 -0.000854 0.177540 -0.073421 0.034028 0.016085 0.006550 -0.001894 0.305902 -0.142518 0.068080 0.032255 0.013093 -0.003794 0.347256 -0.214427 0.105642 0.050744 0.020774 -0.006008 0.173722 -0.078243 0.040924 0.019392 0.007730 -0.002255 0.017000 0.469604 -0.363066 -0.190461 -0.078823 0.022938 -0.001633 0.597345 -0.624502 -0.362705 -0.155628 0.045291 0.000683 0.113491 0.363639 0.309834 0.147258 -0.043252 -0.000465 -0.020623 0.870737 1.017059 0.503478 -0.151195 0.000228 0.007782 0.134525 -0.470192 -0.329093 0.105627 -0.000121 -0.004179 -0.022986 -0.932462 -0.913203 0.304650 0.000044 0.001450 0.006395 -0.073914 0.630405 -0.274879 -0.000022 -0.000699 -0.003038 0.016225 0.744041 -0.495038 0.000005 0.000163 0.000667 -0.002902 0.029297 0.776197 -0.000002 -0.000076 -0.000309 0.001300 -0.009639 0.428429 * p-type functions 23 4 50400664. 7193204.0 1491876.8 382082.45 113298.34 37981.497 14101.175 5698.3906 2477.1636 1141.5298 552.84412 279.02807 145.18431 77.477249 41.810393 22.271866 12.080507 6.4545360 3.3218938 1.6873198 0.7412582 0.3405809 0.1410467 0.000003 -0.000002 -0.000001 -0.000000 0.000010 -0.000005 -0.000002 -0.000001 0.000031 -0.000015 -0.000007 -0.000003 0.000086 -0.000041 -0.000019 -0.000007 0.000238 -0.000114 -0.000053 -0.000020 0.000659 -0.000317 -0.000146 -0.000054 0.001864 -0.000900 -0.000415 -0.000155 0.005348 -0.002595 -0.001198 -0.000445 0.015229 -0.007457 -0.003449 -0.001289 0.041539 -0.020684 -0.009597 -0.003569 0.101388 -0.051955 -0.024268 -0.009091 0.206151 -0.110312 -0.051979 -0.019364 0.317248 -0.179078 -0.085618 -0.032322 0.312860 -0.167084 -0.077996 -0.028639 0.159994 0.058836 0.051200 0.020077 0.029476 0.421610 0.292735 0.120669 0.000790 0.469994 0.365247 0.146050 0.000152 0.165718 -0.126347 -0.075949 -0.000193 0.013427 -0.629130 -0.369956 0.000012 0.000966 -0.408695 -0.237292 -0.000015 -0.000181 -0.049014 0.432406 0.000006 0.000053 0.002309 0.625932 -0.000002 -0.000016 -0.000553 0.168753 * d-type functions 15 3 8434.6934 2744.8862 1259.2925 537.20066 231.12971 105.31172 50.906060 25.349935 12.858561 6.4407130 3.1373651 1.4741848 0.6201100 0.2300897 0.0763595 0.000072 -0.000032 0.000008 0.000315 -0.000144 0.000036 0.001349 -0.000607 0.000154 0.007579 -0.003470 0.000881 0.034177 -0.015662 0.003972 0.111518 -0.052261 0.013304 0.252340 -0.118496 0.030145 0.378690 -0.172582 0.043818 0.321306 -0.085047 0.018240 0.112193 0.245911 -0.076295 0.008999 0.506689 -0.153620 0.000374 0.346769 -0.070646 -0.000192 0.063002 0.276912 0.000049 -0.000801 0.563164 -0.000017 0.000620 0.376120 ****************************************************************************** /Ce.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CERIUM: Ce * * ========== * * Reference state: * * The atomic ground state, Ce(1G) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 58 * s-type functions 27 6 340027730 368218550 633062420 135930590 33661849. 9454645.5 2943490.7 984448.48 347440.49 127846.12 48945.120 19242.127 7793.9669 3263.9051 1405.7617 624.32795 286.05480 117.42270 53.713756 21.268210 10.898494 4.1719807 2.1176082 0.6184811 0.2982494 0.0562981 0.0240441 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 -0.000004 0.000002 0.000001 0.000000 -0.000000 0.000036 -0.000013 0.000006 0.000003 0.000001 -0.000000 0.000097 -0.000034 0.000016 0.000007 0.000003 -0.000001 0.000236 -0.000084 0.000038 0.000018 0.000007 -0.000002 0.000528 -0.000187 0.000085 0.000040 0.000016 -0.000005 0.001127 -0.000400 0.000182 0.000086 0.000035 -0.000010 0.002341 -0.000833 0.000380 0.000179 0.000073 -0.000021 0.004822 -0.001720 0.000785 0.000371 0.000150 -0.000043 0.009857 -0.003552 0.001622 0.000766 0.000311 -0.000088 0.020355 -0.007385 0.003384 0.001598 0.000647 -0.000184 0.042910 -0.015998 0.007336 0.003469 0.001407 -0.000399 0.089635 -0.034354 0.015895 0.007518 0.003043 -0.000864 0.178422 -0.074186 0.034540 0.016400 0.006663 -0.001889 0.303616 -0.142066 0.068060 0.032415 0.013129 -0.003732 0.342637 -0.211628 0.104763 0.050529 0.020638 -0.005847 0.176073 -0.080629 0.041803 0.019983 0.007962 -0.002288 0.018827 0.460348 -0.355670 -0.187785 -0.077578 0.022167 -0.002193 0.601284 -0.631775 -0.368098 -0.157531 0.044877 0.001021 0.118646 0.331022 0.282234 0.133918 -0.038310 -0.000681 -0.019980 0.892313 1.042976 0.515322 -0.152066 0.000334 0.007486 0.143560 -0.426980 -0.300841 0.095753 -0.000175 -0.003895 -0.022747 -0.968708 -0.927549 0.300058 0.000064 0.001336 0.006317 -0.079540 0.644145 -0.268641 -0.000033 -0.000677 -0.003159 0.019902 0.719349 -0.485445 0.000008 0.000174 0.000766 -0.003977 0.029616 0.650264 -0.000004 -0.000081 -0.000357 0.001796 -0.009419 0.552129 * p-type functions 23 4 49656588. 7195682.2 1503242.3 381188.93 113302.73 38093.303 14078.256 5704.8089 2477.8324 1140.9415 553.10796 278.88026 145.20820 77.499776 41.795282 22.298162 12.099286 6.4633354 3.3301176 1.6913757 0.7489175 0.3406631 0.1403543 0.000003 -0.000002 -0.000001 -0.000000 0.000011 -0.000005 -0.000003 -0.000001 0.000033 -0.000016 -0.000007 -0.000003 0.000094 -0.000045 -0.000021 -0.000008 0.000255 -0.000123 -0.000057 -0.000021 0.000709 -0.000342 -0.000159 -0.000059 0.002003 -0.000972 -0.000451 -0.000167 0.005695 -0.002778 -0.001289 -0.000477 0.016275 -0.008013 -0.003729 -0.001387 0.043992 -0.022040 -0.010285 -0.003807 0.106640 -0.055031 -0.025873 -0.009649 0.214299 -0.115581 -0.054802 -0.020323 0.322000 -0.183153 -0.088214 -0.033167 0.307204 -0.160707 -0.074614 -0.027150 0.148384 0.082466 0.065715 0.025599 0.024999 0.443670 0.314485 0.129527 0.000628 0.453580 0.350253 0.138094 0.000071 0.145426 -0.178728 -0.100771 -0.000158 0.010570 -0.640520 -0.380905 0.000005 0.000842 -0.369782 -0.199502 -0.000010 -0.000157 -0.039278 0.466200 0.000004 0.000042 0.001280 0.606469 -0.000001 -0.000012 -0.000302 0.150074 * d-type functions 15 3 8587.1753 2529.4137 1339.3875 545.96423 230.85975 105.35430 50.954813 25.360260 12.871011 6.4460893 3.1430631 1.4712040 0.6038934 0.2290571 0.0790965 0.000087 -0.000039 0.000010 0.000353 -0.000164 0.000044 0.001277 -0.000579 0.000152 0.008382 -0.003878 0.001033 0.037091 -0.017172 0.004544 0.118640 -0.056256 0.015020 0.263782 -0.124978 0.033147 0.384388 -0.176072 0.046996 0.307875 -0.067409 0.013064 0.098910 0.276307 -0.088136 0.006856 0.510238 -0.165818 0.000397 0.320466 -0.045323 -0.000168 0.050659 0.326573 0.000061 -0.001374 0.554935 -0.000014 0.000644 0.321940 * f-type functions 10 1 375.91040 129.80203 56.167429 26.239296 12.591573 6.1042442 2.8869783 1.3071566 0.5512438 0.2055045 -0.000285 -0.002443 -0.012693 -0.044196 -0.119938 -0.237783 -0.336731 -0.343724 -0.241027 -0.093665 ****************************************************************************** /Pr.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PRASEODYMIUM: Pr * * ================ * * Reference state: * * The atomic ground state, Pr(4I) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 59 * s-type functions 27 6 492307650 387898820 593188150 125405350 32524318. 9529220.5 2961565.0 983528.23 349225.38 128938.90 49198.751 19315.976 7811.2677 3269.5886 1408.7527 624.17113 285.32902 119.50661 54.804971 21.557200 11.085975 4.1973320 2.1111952 0.5917952 0.2754822 0.0500253 0.0213680 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000014 -0.000005 0.000002 0.000001 0.000000 0.000000 0.000042 -0.000015 0.000007 0.000003 0.000001 0.000000 0.000108 -0.000038 0.000017 0.000008 0.000003 0.000001 0.000247 -0.000088 0.000040 0.000019 0.000008 0.000002 0.000550 -0.000196 0.000090 0.000042 0.000017 0.000004 0.001203 -0.000429 0.000196 0.000093 0.000036 0.000010 0.002481 -0.000887 0.000406 0.000192 0.000075 0.000020 0.005039 -0.001805 0.000827 0.000391 0.000153 0.000041 0.010343 -0.003743 0.001715 0.000811 0.000319 0.000085 0.021367 -0.007794 0.003585 0.001693 0.000665 0.000178 0.044833 -0.016801 0.007728 0.003659 0.001440 0.000385 0.093330 -0.036032 0.016745 0.007922 0.003112 0.000833 0.183843 -0.077055 0.035998 0.017124 0.006746 0.001801 0.308861 -0.146420 0.070585 0.033610 0.013218 0.003539 0.340435 -0.212941 0.105792 0.051221 0.020274 0.005408 0.164027 -0.065216 0.033849 0.015760 0.006099 0.001660 0.015506 0.475961 -0.374329 -0.197639 -0.079411 -0.021371 -0.001300 0.588940 -0.621100 -0.365702 -0.151574 -0.040623 0.000509 0.110374 0.383848 0.338670 0.154458 0.041579 -0.000346 -0.019483 0.863119 1.010462 0.486727 0.135018 0.000161 0.006959 0.127121 -0.528348 -0.368997 -0.109392 -0.000079 -0.003535 -0.020515 -0.895940 -0.823461 -0.247662 0.000027 0.001153 0.005440 -0.064002 0.710549 0.267973 -0.000014 -0.000579 -0.002702 0.016273 0.639346 0.437480 0.000004 0.000155 0.000690 -0.003477 0.021520 -0.689315 -0.000002 -0.000074 -0.000328 0.001611 -0.007076 -0.502828 * p-type functions 23 4 51093673. 7215046.2 1489055.6 383792.55 113728.72 38075.062 14131.287 5703.3863 2477.8855 1141.8199 552.68940 278.70202 145.16744 77.462378 41.758039 22.346049 12.160891 6.5240612 3.3796572 1.7169726 0.7507357 0.3385935 0.1399502 0.000004 -0.000002 -0.000001 -0.000000 0.000012 -0.000006 -0.000003 -0.000001 0.000036 -0.000017 -0.000008 -0.000003 0.000100 -0.000048 -0.000022 -0.000008 0.000275 -0.000133 -0.000062 -0.000022 0.000758 -0.000368 -0.000171 -0.000061 0.002138 -0.001042 -0.000483 -0.000172 0.006109 -0.002995 -0.001390 -0.000493 0.017271 -0.008549 -0.003981 -0.001417 0.046617 -0.023497 -0.010971 -0.003889 0.112244 -0.058323 -0.027451 -0.009802 0.222128 -0.120757 -0.057313 -0.020354 0.326755 -0.187165 -0.090294 -0.032510 0.300577 -0.153020 -0.070094 -0.024306 0.137002 0.107040 0.080798 0.030097 0.020893 0.461690 0.331807 0.130956 0.000651 0.434124 0.328612 0.122394 -0.000063 0.128928 -0.217840 -0.113628 -0.000085 0.009013 -0.633383 -0.359204 -0.000023 0.000777 -0.350549 -0.171287 0.000002 -0.000102 -0.036875 0.438748 -0.000001 0.000030 0.001374 0.602000 0.000000 -0.000007 -0.000358 0.168615 * d-type functions 15 2 12713.148 3354.1165 1220.7718 523.04242 247.30016 124.14225 64.954192 34.766164 18.896568 10.329810 5.5740750 2.9513049 1.5332733 0.7578795 0.3116992 0.000047 -0.000021 0.000349 -0.000160 0.001938 -0.000888 0.008656 -0.003990 0.030963 -0.014375 0.088375 -0.041643 0.194728 -0.092879 0.312688 -0.145976 0.337285 -0.137655 0.198060 0.045934 0.050392 0.327285 0.003642 0.437620 0.000252 0.268623 -0.000034 0.068752 0.000010 0.004118 * f-type functions 10 1 382.58496 133.69373 56.360841 26.158584 12.665608 6.1921268 2.9282665 1.3081764 0.5360749 0.1932225 -0.000293 -0.002606 -0.014127 -0.047662 -0.124264 -0.238850 -0.334781 -0.343636 -0.243982 -0.097749 ****************************************************************************** /Nd.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NEODIUM: Nd * * =========== * * Reference state: * * The atomic ground state, Nd(5I) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 60 * s-type functions 27 6 290954640 354742480 626604150 132478650 32558625. 9188110.9 2931551.7 1000868.8 353897.74 130371.14 49842.271 19521.555 7851.0058 3273.0637 1410.2050 626.66120 287.53121 122.76019 56.635177 22.562431 11.584069 4.4274956 2.2154057 0.6228490 0.2881451 0.0501625 0.0213500 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000014 -0.000005 0.000002 0.000001 0.000000 -0.000000 0.000042 -0.000015 0.000007 0.000003 0.000001 -0.000000 0.000113 -0.000041 0.000019 0.000009 0.000003 -0.000001 0.000275 -0.000098 0.000045 0.000021 0.000008 -0.000002 0.000602 -0.000215 0.000099 0.000047 0.000018 -0.000005 0.001240 -0.000443 0.000204 0.000097 0.000038 -0.000010 0.002574 -0.000924 0.000424 0.000201 0.000079 -0.000021 0.005310 -0.001911 0.000879 0.000416 0.000163 -0.000043 0.010783 -0.003919 0.001801 0.000855 0.000335 -0.000088 0.022204 -0.008141 0.003756 0.001781 0.000698 -0.000184 0.046730 -0.017595 0.008123 0.003860 0.001514 -0.000400 0.097267 -0.037825 0.017638 0.008375 0.003281 -0.000867 0.189973 -0.080255 0.037657 0.017983 0.007064 -0.001863 0.312949 -0.150350 0.072808 0.034804 0.013649 -0.003610 0.335125 -0.211796 0.105820 0.051476 0.020320 -0.005355 0.154440 -0.052881 0.026772 0.012221 0.004668 -0.001262 0.013581 0.481722 -0.382260 -0.202931 -0.081332 0.021623 -0.000816 0.580137 -0.616515 -0.365644 -0.151258 0.040055 0.000248 0.108234 0.389841 0.347200 0.158067 -0.042079 -0.000179 -0.018237 0.861662 1.014337 0.487553 -0.133495 0.000080 0.006485 0.126036 -0.534292 -0.372085 0.108555 -0.000036 -0.003251 -0.019230 -0.895983 -0.819731 0.243509 0.000012 0.001049 0.005063 -0.063301 0.701359 -0.259904 -0.000006 -0.000517 -0.002468 0.015621 0.646988 -0.432751 0.000002 0.000135 0.000614 -0.003262 0.021928 0.710389 -0.000001 -0.000065 -0.000296 0.001531 -0.007469 0.475932 * p-type functions 23 4 48217378. 7261355.2 1507340.1 382356.30 113813.77 38195.061 14131.438 5704.2242 2478.1889 1142.2855 552.55985 278.45795 145.26851 77.536685 41.634185 22.368480 12.189504 6.5377726 3.3940219 1.7295041 0.7537937 0.3388782 0.1396077 0.000004 -0.000002 -0.000001 -0.000000 0.000013 -0.000006 -0.000003 -0.000001 0.000039 -0.000019 -0.000009 -0.000003 0.000108 -0.000052 -0.000024 -0.000009 0.000293 -0.000143 -0.000066 -0.000023 0.000812 -0.000396 -0.000184 -0.000065 0.002291 -0.001121 -0.000523 -0.000185 0.006514 -0.003209 -0.001496 -0.000527 0.018356 -0.009134 -0.004273 -0.001513 0.049269 -0.024973 -0.011715 -0.004130 0.117965 -0.061720 -0.029195 -0.010371 0.229926 -0.125903 -0.060069 -0.021213 0.329865 -0.190264 -0.092281 -0.033069 0.294316 -0.144446 -0.065327 -0.022352 0.126522 0.132348 0.097227 0.035982 0.016821 0.477759 0.349500 0.137761 0.000899 0.414311 0.305859 0.111088 -0.000297 0.112733 -0.264831 -0.134122 0.000036 0.007142 -0.631570 -0.362327 -0.000072 0.000718 -0.319227 -0.137274 0.000023 -0.000096 -0.031141 0.463293 -0.000010 0.000029 0.001230 0.584426 0.000003 -0.000006 -0.000312 0.153167 * d-type functions 15 2 12677.919 3346.8628 1219.5618 523.06807 247.31472 124.13536 64.965013 34.760943 18.905104 10.333931 5.5709417 2.9519905 1.5328380 0.7557562 0.3059887 0.000052 -0.000024 0.000383 -0.000177 0.002114 -0.000977 0.009388 -0.004363 0.033356 -0.015612 0.094227 -0.044824 0.204183 -0.098112 0.320731 -0.150596 0.332357 -0.131622 0.183771 0.069877 0.043045 0.347610 0.002803 0.431362 0.000262 0.247821 -0.000022 0.058699 0.000012 0.003220 * f-type functions 10 1 379.59709 131.09244 56.143064 26.350663 12.769647 6.2466792 2.9709753 1.3491672 0.5668657 0.2081914 -0.000354 -0.003128 -0.015854 -0.052629 -0.135631 -0.251103 -0.336194 -0.328872 -0.228627 -0.090994 ****************************************************************************** /Pm.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PROMETHIUM: Pm * * ============== * * Reference state: * * The atomic ground state, Pm(6H) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 61 * s-type functions 27 6 692309580 417829390 556706490 118949840 33354640. 9463646.5 2914640.7 997515.35 358789.16 132751.53 50422.403 19620.511 7884.2289 3282.4340 1412.9422 628.55151 289.14278 125.15307 58.008532 23.250915 11.974734 4.7467597 2.3444303 0.6746421 0.3114524 0.0538079 0.0235829 0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000016 -0.000006 0.000003 0.000001 0.000000 -0.000000 0.000052 -0.000019 0.000009 0.000004 0.000002 -0.000000 0.000120 -0.000043 0.000020 0.000009 0.000004 -0.000001 0.000271 -0.000097 0.000045 0.000021 0.000008 -0.000002 0.000647 -0.000232 0.000107 0.000051 0.000020 -0.000005 0.001343 -0.000482 0.000222 0.000106 0.000041 -0.000011 0.002686 -0.000968 0.000446 0.000212 0.000083 -0.000022 0.005484 -0.001982 0.000914 0.000435 0.000170 -0.000044 0.011226 -0.004097 0.001889 0.000899 0.000351 -0.000092 0.023305 -0.008588 0.003975 0.001891 0.000739 -0.000193 0.048803 -0.018472 0.008556 0.004079 0.001596 -0.000417 0.100796 -0.039473 0.018472 0.008802 0.003438 -0.000900 0.195752 -0.083369 0.039269 0.018813 0.007370 -0.001923 0.317254 -0.154349 0.075108 0.036049 0.014091 -0.003692 0.330007 -0.210833 0.105825 0.051655 0.020353 -0.005302 0.144826 -0.038528 0.018575 0.008183 0.003011 -0.000832 0.011772 0.492695 -0.396217 -0.211865 -0.084625 0.022305 -0.000508 0.567737 -0.606994 -0.362257 -0.149829 0.039186 0.000098 0.103000 0.417961 0.374122 0.170774 -0.044782 -0.000089 -0.017535 0.841226 1.007667 0.482521 -0.131273 0.000038 0.006230 0.121537 -0.529702 -0.360743 0.105016 -0.000014 -0.003007 -0.015081 -0.910278 -0.834032 0.242925 0.000005 0.000978 0.004074 -0.066465 0.645541 -0.226235 -0.000003 -0.000474 -0.001952 0.015570 0.698496 -0.453878 0.000001 0.000126 0.000488 -0.003290 0.027890 0.626665 -0.000000 -0.000062 -0.000240 0.001580 -0.009914 0.552601 * p-type functions 23 4 51833132. 7368413.5 1523896.6 388215.76 114993.15 38394.735 14203.400 5729.2780 2483.5172 1142.6786 552.74934 278.70834 145.34124 77.645304 41.946785 22.692210 12.434808 6.6594496 3.4879427 1.7846806 0.8010947 0.3626847 0.1508813 0.000004 -0.000002 -0.000001 -0.000000 0.000014 -0.000007 -0.000003 -0.000001 0.000041 -0.000020 -0.000009 -0.000003 0.000114 -0.000056 -0.000026 -0.000009 0.000314 -0.000153 -0.000072 -0.000025 0.000867 -0.000425 -0.000198 -0.000070 0.002433 -0.001196 -0.000560 -0.000197 0.006918 -0.003424 -0.001603 -0.000562 0.019491 -0.009746 -0.004579 -0.001612 0.052091 -0.026559 -0.012511 -0.004389 0.123384 -0.064956 -0.030873 -0.010899 0.237447 -0.131022 -0.062796 -0.022078 0.333556 -0.193311 -0.094237 -0.033543 0.285358 -0.134746 -0.059826 -0.020295 0.116524 0.152090 0.109844 0.040677 0.015053 0.483334 0.359624 0.140867 0.000644 0.400489 0.286769 0.102793 -0.000193 0.104840 -0.287389 -0.145574 -0.000020 0.005638 -0.625275 -0.355732 -0.000043 0.000996 -0.305356 -0.130410 0.000012 -0.000206 -0.029498 0.444510 -0.000005 0.000074 0.000412 0.586875 0.000001 -0.000018 -0.000142 0.170474 * d-type functions 15 2 12635.104 3337.5861 1218.2956 523.22078 247.29887 124.13041 64.977687 34.753801 18.915051 10.335007 5.5679225 2.9529940 1.5310765 0.7531175 0.3023149 0.000057 -0.000026 0.000420 -0.000195 0.002301 -0.001070 0.010160 -0.004759 0.035884 -0.016920 0.100221 -0.048094 0.213677 -0.103347 0.328101 -0.154772 0.326232 -0.124065 0.169952 0.094135 0.036529 0.365334 0.002252 0.423165 0.000235 0.228245 0.000001 0.049901 0.000010 0.002599 * f-type functions 10 1 378.49549 130.79325 56.126261 26.353649 12.791656 6.2571624 2.9759757 1.3499838 0.5685309 0.2111742 -0.000410 -0.003588 -0.017866 -0.058392 -0.147235 -0.263028 -0.339908 -0.319389 -0.211949 -0.080362 ****************************************************************************** /Sm.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * SAMARIUM: Sm * * ============ * * Reference state: * * The atomic ground state, Sm(7F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 62 * s-type functions 27 6 419985630 459410550 753039310 157767800 39364524. 11131390. 3423497.3 1127469.8 393826.72 145651.22 56081.151 22223.641 9070.9666 3800.6495 1630.1057 719.03282 327.62992 135.74405 62.190130 24.514689 12.662047 4.8593173 2.4220756 0.6773245 0.3093579 0.0527793 0.0222460 0.000004 -0.000001 0.000001 0.000000 0.000000 0.000000 0.000014 -0.000005 0.000002 0.000001 0.000000 -0.000000 0.000043 -0.000016 0.000007 0.000003 0.000001 -0.000000 0.000113 -0.000041 0.000019 0.000009 0.000003 -0.000001 0.000270 -0.000097 0.000045 0.000021 0.000008 -0.000002 0.000604 -0.000218 0.000100 0.000048 0.000019 -0.000005 0.001300 -0.000469 0.000216 0.000103 0.000040 -0.000010 0.002706 -0.000979 0.000452 0.000216 0.000084 -0.000022 0.005477 -0.001987 0.000919 0.000438 0.000171 -0.000044 0.010908 -0.003999 0.001849 0.000883 0.000344 -0.000089 0.022078 -0.008155 0.003786 0.001806 0.000703 -0.000182 0.045099 -0.017122 0.007950 0.003802 0.001482 -0.000383 0.091977 -0.035915 0.016845 0.008047 0.003132 -0.000810 0.180380 -0.076353 0.036002 0.017296 0.006749 -0.001742 0.304247 -0.144650 0.070304 0.033800 0.013170 -0.003409 0.341418 -0.212137 0.106205 0.051929 0.020354 -0.005250 0.172223 -0.070718 0.036526 0.017162 0.006598 -0.001731 0.017820 0.469795 -0.373990 -0.199885 -0.079642 0.020717 -0.001824 0.592974 -0.629323 -0.375701 -0.154325 0.040004 0.000806 0.113090 0.386829 0.353683 0.160331 -0.041791 -0.000537 -0.020248 0.863124 1.019071 0.487101 -0.130405 0.000250 0.007137 0.126094 -0.548177 -0.381548 0.108546 -0.000123 -0.003514 -0.018797 -0.889272 -0.803853 0.233035 0.000041 0.001117 0.004892 -0.061592 0.702406 -0.251842 -0.000021 -0.000544 -0.002353 0.015016 0.641849 -0.422333 0.000005 0.000142 0.000585 -0.003148 0.021349 0.703128 -0.000003 -0.000069 -0.000282 0.001482 -0.007295 0.477975 * p-type functions 23 4 51833132. 7387198.9 1527739.8 389079.12 115150.05 38447.979 14216.709 5732.2363 2484.3655 1142.6487 552.73574 278.63778 145.24812 77.646235 41.975876 22.717827 12.413124 6.6771692 3.4902043 1.7886776 0.8091375 0.3660366 0.1513457 0.000005 -0.000002 -0.000001 -0.000000 0.000015 -0.000007 -0.000003 -0.000001 0.000044 -0.000022 -0.000010 -0.000003 0.000123 -0.000060 -0.000028 -0.000010 0.000336 -0.000165 -0.000077 -0.000027 0.000926 -0.000456 -0.000214 -0.000074 0.002596 -0.001282 -0.000602 -0.000210 0.007363 -0.003661 -0.001720 -0.000599 0.020674 -0.010387 -0.004896 -0.001713 0.054986 -0.028192 -0.013335 -0.004651 0.129056 -0.068369 -0.032615 -0.011442 0.245321 -0.136356 -0.065674 -0.022959 0.336467 -0.195886 -0.095786 -0.033875 0.276624 -0.123827 -0.053786 -0.017984 0.106999 0.176559 0.126695 0.046772 0.012461 0.498058 0.375649 0.146405 0.000628 0.378649 0.259164 0.090036 -0.000261 0.089398 -0.332857 -0.165914 0.000020 0.005275 -0.618745 -0.354213 -0.000056 0.000535 -0.274803 -0.099013 0.000018 -0.000042 -0.024776 0.458245 -0.000007 0.000007 0.000187 0.575226 0.000002 -0.000000 -0.000085 0.159842 * d-type functions 15 2 12216.870 3315.6361 1219.3760 522.94735 247.25139 124.15130 64.980980 34.756012 18.924652 10.328493 5.5671676 2.9537767 1.5212792 0.7454849 0.3671292 0.000065 -0.000030 0.000456 -0.000213 0.002498 -0.001168 0.011008 -0.005192 0.038479 -0.018263 0.106427 -0.051482 0.223127 -0.108510 0.334591 -0.158400 0.319400 -0.115038 0.156487 0.118410 0.030791 0.379974 0.001915 0.414543 0.000188 0.210659 0.000024 0.040181 0.000008 0.002810 * f-type functions 10 1 377.73288 130.12154 56.174664 26.353745 12.809689 6.2713685 2.9770012 1.3504876 0.5680585 0.2106025 -0.000476 -0.004100 -0.019920 -0.064621 -0.158299 -0.274217 -0.342543 -0.309175 -0.197790 -0.069597 ****************************************************************************** /Eu.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * EUROPIUM: Eu * * ============ * * Reference state: * * The atomic ground state, Eu(8S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 63 * s-type functions 27 6 417539200 433170720 729478250 158296650 39990152. 11163095. 3437222.8 1136301.6 395605.22 146451.77 56443.635 22455.761 9165.8731 3816.1544 1630.9487 719.13229 327.90922 139.55141 64.324029 25.733026 13.290671 5.1892966 2.5674576 0.6914512 0.3144546 0.0541050 0.0224368 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000016 -0.000006 0.000003 0.000001 0.000000 0.000000 0.000046 -0.000017 0.000008 0.000004 0.000001 0.000000 0.000118 -0.000043 0.000020 0.000010 0.000004 0.000001 0.000285 -0.000103 0.000048 0.000023 0.000009 0.000002 0.000645 -0.000233 0.000108 0.000052 0.000020 0.000005 0.001365 -0.000494 0.000229 0.000109 0.000042 0.000011 0.002851 -0.001036 0.000480 0.000229 0.000089 0.000023 0.005766 -0.002102 0.000975 0.000466 0.000181 0.000046 0.011414 -0.004201 0.001948 0.000932 0.000362 0.000092 0.022982 -0.008536 0.003974 0.001901 0.000737 0.000189 0.046507 -0.017736 0.008261 0.003960 0.001537 0.000393 0.095213 -0.037452 0.017619 0.008440 0.003272 0.000838 0.186608 -0.079508 0.037634 0.018126 0.007043 0.001801 0.309441 -0.149165 0.072795 0.035113 0.013631 0.003494 0.337774 -0.211601 0.106476 0.052210 0.020379 0.005206 0.161345 -0.058207 0.029357 0.013613 0.005190 0.001353 0.015124 0.474095 -0.380161 -0.204207 -0.081116 -0.020890 -0.000983 0.585221 -0.625270 -0.374815 -0.153334 -0.039365 0.000334 0.111926 0.383045 0.350710 0.158068 0.040823 -0.000231 -0.018923 0.865853 1.027674 0.489895 0.129709 0.000101 0.006580 0.129128 -0.521461 -0.362461 -0.101682 -0.000044 -0.003109 -0.017225 -0.915665 -0.811852 -0.232881 0.000014 0.000956 0.004419 -0.064942 0.718307 0.256684 -0.000007 -0.000474 -0.002174 0.017197 0.618448 0.409412 0.000002 0.000125 0.000547 -0.003699 0.018920 -0.707384 -0.000001 -0.000060 -0.000260 0.001724 -0.006221 -0.474038 * p-type functions 23 4 52080119. 7426973.5 1533746.7 390308.35 115417.93 38522.264 14239.528 5738.5665 2485.1756 1142.7122 552.65847 278.57730 145.26948 77.631138 41.915706 22.844802 12.537810 6.6693163 3.4870357 1.7790295 0.8203929 0.3709156 0.1538113 0.000005 -0.000002 -0.000001 -0.000000 0.000016 -0.000008 -0.000004 -0.000001 0.000047 -0.000023 -0.000011 -0.000004 0.000131 -0.000064 -0.000030 -0.000010 0.000359 -0.000177 -0.000083 -0.000029 0.000989 -0.000488 -0.000230 -0.000079 0.002765 -0.001371 -0.000646 -0.000224 0.007828 -0.003909 -0.001842 -0.000638 0.021912 -0.011063 -0.005232 -0.001817 0.057960 -0.029876 -0.014178 -0.004913 0.134903 -0.071916 -0.034441 -0.011995 0.252787 -0.141475 -0.068391 -0.023765 0.338594 -0.197935 -0.097157 -0.034094 0.268356 -0.111913 -0.046697 -0.015357 0.097552 0.201217 0.143298 0.052780 0.010100 0.501840 0.384917 0.148989 0.000706 0.361178 0.229829 0.077093 -0.000330 0.080106 -0.372044 -0.184919 0.000059 0.003107 -0.610675 -0.348678 -0.000069 0.000931 -0.244920 -0.070846 0.000025 -0.000224 -0.019523 0.468041 -0.000010 0.000079 -0.000460 0.563338 0.000003 -0.000019 0.000070 0.153948 * d-type functions 15 2 23454.048 5307.4341 1681.9736 647.36034 282.82798 133.85854 66.865751 34.395987 18.106742 9.5219755 4.9157870 2.4845815 1.1876889 0.4442238 0.3116910 0.000027 -0.000013 0.000243 -0.000114 0.001665 -0.000781 0.008859 -0.004198 0.035835 -0.017067 0.109203 -0.053105 0.241355 -0.117939 0.361552 -0.171435 0.318844 -0.097486 0.129212 0.193045 0.017140 0.446792 0.000938 0.384444 0.000042 0.134182 0.000071 0.012372 -0.000033 -0.001850 * f-type functions 10 1 383.60428 131.79513 56.259741 26.332277 12.927491 6.4360919 3.1366325 1.4670690 0.6327829 0.2374228 -0.000519 -0.004561 -0.022373 -0.070628 -0.165298 -0.272764 -0.330403 -0.299303 -0.197963 -0.073662 ****************************************************************************** /Gd.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * GADOLINIUM: Gd * * ============== * * Reference state: * * The atomic ground state, Gd(9D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 64 * s-type functions 27 6 370017210 442333740 736627460 157466940 39988049. 11295642. 3442911.2 1134401.6 396957.84 146564.47 56594.524 22562.053 9206.7332 3830.1031 1630.5186 716.19740 325.13703 141.13836 65.402596 26.424389 13.671169 5.3756862 2.6791504 0.7681474 0.3539498 0.0628750 0.0255543 0.000005 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000016 -0.000006 0.000003 0.000001 0.000000 0.000000 0.000049 -0.000018 0.000008 0.000004 0.000002 0.000000 0.000127 -0.000046 0.000021 0.000010 0.000004 0.000001 0.000300 -0.000109 0.000051 0.000024 0.000010 0.000003 0.000679 -0.000247 0.000115 0.000055 0.000022 0.000006 0.001459 -0.000531 0.000246 0.000118 0.000047 0.000013 0.003002 -0.001095 0.000509 0.000244 0.000097 0.000026 0.006061 -0.002219 0.001032 0.000496 0.000196 0.000053 0.012016 -0.004443 0.002066 0.000993 0.000393 0.000106 0.023935 -0.008937 0.004173 0.002005 0.000794 0.000213 0.048364 -0.018538 0.008659 0.004171 0.001653 0.000444 0.098466 -0.039003 0.018409 0.008859 0.003507 0.000942 0.192173 -0.082489 0.039170 0.018961 0.007524 0.002020 0.315592 -0.154094 0.075548 0.036615 0.014511 0.003901 0.334774 -0.211908 0.107052 0.052814 0.021062 0.005653 0.149620 -0.040738 0.019361 0.008459 0.003201 0.000873 0.011685 0.489851 -0.398831 -0.215715 -0.087519 -0.023626 -0.000095 0.568617 -0.611475 -0.370801 -0.155361 -0.041967 -0.000176 0.104290 0.415761 0.386391 0.178816 0.048838 0.000098 -0.017181 0.845728 1.012853 0.494223 0.137200 -0.000056 0.006020 0.124690 -0.550164 -0.389848 -0.114199 0.000034 -0.002929 -0.017308 -0.896312 -0.831704 -0.255124 -0.000012 0.000939 0.004631 -0.064144 0.707332 0.278362 0.000006 -0.000454 -0.002225 0.015375 0.650145 0.426377 -0.000002 0.000115 0.000536 -0.003120 0.022224 -0.708788 0.000001 -0.000053 -0.000248 0.001404 -0.006967 -0.481436 * p-type functions 23 4 52152768. 7440218.2 1535484.3 390559.57 115469.69 38541.383 14246.672 5740.2012 2485.2794 1142.7899 552.63076 278.51980 145.30926 77.642981 41.886077 22.880971 12.554862 6.6694959 3.4809842 1.7661486 0.8173020 0.3708105 0.1513552 0.000005 -0.000003 -0.000001 -0.000000 0.000017 -0.000008 -0.000004 -0.000001 0.000051 -0.000025 -0.000012 -0.000004 0.000141 -0.000069 -0.000033 -0.000012 0.000384 -0.000190 -0.000090 -0.000032 0.001056 -0.000523 -0.000248 -0.000088 0.002946 -0.001466 -0.000695 -0.000248 0.008318 -0.004171 -0.001978 -0.000706 0.023197 -0.011765 -0.005598 -0.002003 0.061007 -0.031611 -0.015100 -0.005392 0.140831 -0.075526 -0.036400 -0.013064 0.260087 -0.146548 -0.071361 -0.025554 0.339972 -0.199279 -0.098337 -0.035562 0.259693 -0.099326 -0.039519 -0.013103 0.088816 0.226396 0.161815 0.061572 0.008218 0.508532 0.396495 0.158749 0.000646 0.339798 0.197592 0.064418 -0.000335 0.068987 -0.414423 -0.212369 0.000061 0.002446 -0.602514 -0.364917 -0.000064 0.000746 -0.212369 -0.023814 0.000025 -0.000193 -0.013386 0.531663 -0.000009 0.000061 -0.000668 0.525615 0.000002 -0.000015 0.000157 0.110510 * d-type functions 15 3 19762.544 4952.9396 1693.2815 698.38712 305.48376 140.53492 67.860905 33.708372 17.123250 8.6140811 4.1984878 1.9508518 0.7805844 0.2816736 0.0905590 0.000036 -0.000017 0.000004 0.000285 -0.000136 0.000032 0.001625 -0.000769 0.000181 0.007971 -0.003825 0.000906 0.034451 -0.016560 0.003903 0.112753 -0.055488 0.013186 0.260362 -0.128479 0.030381 0.388508 -0.185068 0.043916 0.311225 -0.067811 0.011546 0.099097 0.288845 -0.082697 0.007480 0.511371 -0.146389 0.000580 0.311691 -0.033104 -0.000055 0.047270 0.299059 0.000053 -0.001331 0.542658 -0.000002 0.000664 0.379190 * f-type functions 10 1 383.57372 131.68830 56.216693 26.307294 12.948024 6.4445078 3.1334851 1.4695379 0.6527711 0.2616560 -0.000611 -0.005338 -0.025804 -0.080164 -0.182582 -0.292678 -0.340576 -0.280991 -0.157431 -0.045649 ****************************************************************************** /Tb.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TERBIUM: Tb * * =========== * * Reference state: * * The atomic ground state, Tb(6H) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 65 * s-type functions 27 6 493606400 592645830 100815740 204930140 49630464. 13544932. 4055933.8 1298688.6 439272.33 157245.31 59168.630 23125.261 9439.6358 4021.4097 1759.0605 786.87046 361.47966 151.76439 69.825610 27.831612 14.399732 5.5394069 2.7507356 0.7620653 0.3421758 0.0577364 0.0240791 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000014 -0.000005 0.000002 0.000001 0.000000 0.000000 0.000043 -0.000016 0.000007 0.000003 0.000001 0.000000 0.000117 -0.000043 0.000020 0.000010 0.000004 0.000001 0.000284 -0.000103 0.000048 0.000023 0.000009 0.000002 0.000647 -0.000236 0.000110 0.000053 0.000020 0.000005 0.001403 -0.000512 0.000238 0.000115 0.000044 0.000011 0.002971 -0.001089 0.000507 0.000244 0.000094 0.000024 0.006128 -0.002252 0.001050 0.000505 0.000195 0.000049 0.012326 -0.004577 0.002134 0.001027 0.000397 0.000100 0.024844 -0.009313 0.004359 0.002096 0.000809 0.000203 0.050137 -0.019327 0.009054 0.004364 0.001687 0.000423 0.098516 -0.039178 0.018545 0.008928 0.003448 0.000866 0.184278 -0.079516 0.037851 0.018340 0.007100 0.001779 0.300974 -0.145696 0.071531 0.034655 0.013398 0.003368 0.332639 -0.208137 0.105082 0.051858 0.020166 0.005049 0.167888 -0.062819 0.031785 0.014726 0.005595 0.001432 0.017650 0.468349 -0.378346 -0.204246 -0.080832 -0.020420 -0.001654 0.589770 -0.630598 -0.381319 -0.155469 -0.039119 0.000708 0.113866 0.386977 0.364907 0.164401 0.041596 -0.000465 -0.019620 0.866349 1.024695 0.486494 0.126337 0.000212 0.006809 0.126822 -0.565299 -0.393946 -0.108417 -0.000102 -0.003298 -0.018748 -0.879859 -0.782535 -0.219368 0.000033 0.001024 0.004819 -0.059520 0.708226 0.243270 -0.000017 -0.000493 -0.002291 0.014437 0.630766 0.407365 0.000004 0.000130 0.000578 -0.003084 0.020409 -0.675197 -0.000002 -0.000063 -0.000278 0.001451 -0.006889 -0.499841 * p-type functions 23 4 52333798. 7457206.0 1537804.8 390727.44 115481.08 38572.565 14259.328 5740.0579 2485.6897 1142.9397 552.53907 278.47833 145.29343 77.649292 41.847251 22.928841 12.598230 6.6886655 3.4919036 1.7678640 0.8198290 0.3700942 0.1528582 0.000005 -0.000003 -0.000001 -0.000000 0.000018 -0.000009 -0.000004 -0.000002 0.000054 -0.000027 -0.000013 -0.000004 0.000151 -0.000075 -0.000035 -0.000012 0.000411 -0.000204 -0.000096 -0.000033 0.001125 -0.000560 -0.000265 -0.000091 0.003137 -0.001568 -0.000743 -0.000255 0.008836 -0.004449 -0.002111 -0.000725 0.024516 -0.012492 -0.005946 -0.002047 0.064186 -0.033433 -0.015982 -0.005496 0.146828 -0.079220 -0.038209 -0.013197 0.267321 -0.151632 -0.073938 -0.025507 0.340924 -0.200232 -0.098755 -0.034340 0.250425 -0.085435 -0.031216 -0.009713 0.080683 0.251630 0.179790 0.066084 0.006471 0.511464 0.402357 0.154692 0.000698 0.318457 0.162227 0.047238 -0.000385 0.059832 -0.444549 -0.218963 0.000094 0.002012 -0.583988 -0.337721 -0.000076 0.000685 -0.194377 -0.006383 0.000030 -0.000160 -0.011994 0.501926 -0.000012 0.000056 -0.000775 0.528051 0.000003 -0.000012 0.000158 0.127747 * d-type functions 15 2 15348.021 3986.6409 1420.5545 596.17142 277.48593 137.68273 71.297139 37.819030 20.482492 11.127340 5.9959803 3.2176917 1.7116602 0.8791102 0.3777227 0.000059 -0.000028 0.000432 -0.000205 0.002437 -0.001158 0.011038 -0.005295 0.039445 -0.019036 0.110968 -0.054656 0.233978 -0.115694 0.345393 -0.165818 0.313200 -0.103726 0.140656 0.152766 0.024463 0.396331 0.001688 0.387754 0.000179 0.187539 0.000076 0.041688 0.000008 0.003035 * f-type functions 10 1 382.85976 131.39572 56.151133 26.289163 12.954128 6.4572824 3.1444537 1.4609985 0.6271388 0.2344312 -0.000662 -0.005740 -0.027246 -0.083387 -0.184615 -0.285181 -0.327463 -0.282904 -0.181036 -0.067821 ****************************************************************************** /Dy.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * DYSPROSIUM: Dy * * ============== * * Reference state: * * The atomic ground state, Dy(5I) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 66 * s-type functions 27 6 672145020 607756840 944890800 208295630 51192202. 13811530. 4113756.0 1317149.8 443336.68 157879.93 59337.899 23240.251 9486.9961 4034.5400 1767.0468 792.34108 365.08060 155.18941 71.730390 28.704884 14.882839 5.8379975 2.8749545 0.7956706 0.3545239 0.0575934 0.0238119 0.000004 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000016 -0.000006 0.000003 0.000001 -0.000000 0.000000 0.000047 -0.000017 0.000008 0.000004 -0.000002 0.000000 0.000118 -0.000043 0.000020 0.000010 -0.000004 0.000001 0.000298 -0.000109 0.000051 0.000024 -0.000009 0.000002 0.000682 -0.000250 0.000117 0.000056 -0.000022 0.000005 0.001472 -0.000540 0.000252 0.000121 -0.000047 0.000012 0.003113 -0.001145 0.000535 0.000258 -0.000099 0.000025 0.006450 -0.002382 0.001113 0.000536 -0.000207 0.000051 0.012954 -0.004832 0.002259 0.001089 -0.000420 0.000104 0.025921 -0.009768 0.004585 0.002209 -0.000851 0.000211 0.051954 -0.020134 0.009459 0.004569 -0.001762 0.000438 0.101935 -0.040815 0.019377 0.009352 -0.003602 0.000896 0.189146 -0.082255 0.039281 0.019076 -0.007366 0.001829 0.303718 -0.148602 0.073251 0.035585 -0.013724 0.003417 0.328435 -0.207238 0.104994 0.051947 -0.020153 0.004998 0.159856 -0.051380 0.025168 0.011385 -0.004273 0.001088 0.015981 0.476023 -0.388446 -0.210736 0.083239 -0.020819 -0.001308 0.580598 -0.623116 -0.378502 0.154049 -0.038402 0.000525 0.110678 0.406111 0.384765 -0.173088 0.043443 -0.000353 -0.019374 0.852932 1.017847 -0.482611 0.124008 0.000159 0.006715 0.123414 -0.568633 0.393343 -0.106727 -0.000073 -0.003159 -0.016269 -0.884397 0.783817 -0.217848 0.000024 0.000968 0.004165 -0.059443 -0.703929 0.239697 -0.000012 -0.000459 -0.001950 0.014141 -0.634241 0.401525 0.000003 0.000119 0.000480 -0.002964 -0.019777 -0.703271 -0.000001 -0.000058 -0.000232 0.001405 0.006777 -0.467814 * p-type functions 23 4 52440248. 7469553.5 1541307.3 390397.57 115424.59 38636.406 14258.544 5741.1601 2486.0723 1142.9163 552.53606 278.40180 145.32206 77.666359 41.830357 22.958915 12.605134 6.6942933 3.4934723 1.7632603 0.8196638 0.3699807 0.1525006 0.000006 -0.000003 -0.000001 -0.000000 0.000020 -0.000010 -0.000005 -0.000002 0.000058 -0.000029 -0.000014 -0.000005 0.000162 -0.000080 -0.000038 -0.000013 0.000438 -0.000218 -0.000103 -0.000035 0.001198 -0.000598 -0.000284 -0.000097 0.003341 -0.001676 -0.000796 -0.000273 0.009364 -0.004734 -0.002253 -0.000770 0.025912 -0.013262 -0.006330 -0.002169 0.067421 -0.035296 -0.016927 -0.005795 0.152915 -0.082988 -0.040147 -0.013797 0.274351 -0.156625 -0.076673 -0.026337 0.341021 -0.200406 -0.098952 -0.034212 0.241200 -0.070955 -0.022634 -0.006635 0.072935 0.276546 0.198610 0.072906 0.005225 0.513236 0.407587 0.155848 0.000595 0.296960 0.125323 0.031207 -0.000345 0.050878 -0.476207 -0.233935 0.000076 0.001873 -0.565930 -0.328177 -0.000063 0.000489 -0.172719 0.023757 0.000025 -0.000092 -0.009472 0.513637 -0.000010 0.000030 -0.000817 0.511167 0.000002 -0.000006 0.000172 0.117363 * d-type functions 15 2 15533.206 4007.7213 1419.1338 595.80893 277.57910 137.68029 71.305743 37.813342 20.476260 11.125700 5.9868311 3.2165010 1.7146562 0.8813605 0.3769442 0.000063 -0.000030 0.000467 -0.000223 0.002646 -0.001264 0.011857 -0.005717 0.042093 -0.020428 0.117267 -0.058105 0.243014 -0.120689 0.350693 -0.168310 0.304262 -0.091911 0.128747 0.175839 0.020834 0.406214 0.001399 0.374669 0.000199 0.172786 0.000070 0.036713 0.000011 0.002644 * f-type functions 10 1 382.49412 131.23976 56.119260 26.280782 12.964015 6.4603455 3.1471031 1.4636831 0.6296336 0.2356707 0.000745 0.006402 0.029892 0.090125 0.194217 0.290897 0.324522 0.273874 0.172995 0.064568 ****************************************************************************** /Ho.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * HOLMIUM: Ho * * =========== * * Reference state: * * The atomic ground state, Ho(4I) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 67 * s-type functions 27 6 578765230 628501110 104529670 209451370 51656671. 14119209. 4152460.1 1324709.3 448022.74 159208.76 59306.917 23231.077 9504.6756 4033.3879 1768.4847 797.58700 369.73108 159.06501 73.772579 29.699605 15.394413 6.0531880 2.9751088 0.8191590 0.3638196 0.0598589 0.0246869 0.000004 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000016 -0.000006 0.000003 0.000001 -0.000000 0.000000 0.000048 -0.000018 0.000008 0.000004 -0.000002 0.000000 0.000131 -0.000048 0.000023 0.000011 -0.000004 0.000001 0.000308 -0.000113 0.000053 0.000026 -0.000010 0.000002 0.000716 -0.000264 0.000123 0.000060 -0.000023 0.000006 0.001563 -0.000576 0.000269 0.000130 -0.000050 0.000012 0.003264 -0.001206 0.000564 0.000273 -0.000105 0.000026 0.006718 -0.002492 0.001168 0.000564 -0.000217 0.000053 0.013627 -0.005106 0.002393 0.001156 -0.000445 0.000110 0.027290 -0.010339 0.004865 0.002349 -0.000903 0.000222 0.053926 -0.021014 0.009898 0.004792 -0.001843 0.000454 0.105515 -0.042551 0.020261 0.009798 -0.003766 0.000929 0.194797 -0.085399 0.040913 0.019918 -0.007671 0.001888 0.306000 -0.151463 0.074975 0.036499 -0.014047 0.003467 0.322262 -0.204887 0.104113 0.051686 -0.019994 0.004914 0.152531 -0.040942 0.019078 0.008180 -0.003037 0.000776 0.014703 0.481791 -0.396741 -0.215937 0.085195 -0.021126 -0.001038 0.573116 -0.617151 -0.377055 0.153028 -0.037807 0.000378 0.107369 0.420713 0.402467 -0.180257 0.044846 -0.000258 -0.018313 0.844900 1.009877 -0.478957 0.122005 0.000114 0.006275 0.120464 -0.587121 0.407829 -0.109588 -0.000051 -0.002929 -0.015720 -0.872250 0.768230 -0.211466 0.000016 0.000893 0.004025 -0.057376 -0.715884 0.241402 -0.000008 -0.000425 -0.001892 0.013764 -0.620487 0.394077 0.000002 0.000111 0.000471 -0.002927 -0.019508 -0.684072 -0.000001 -0.000054 -0.000227 0.001380 0.006637 -0.486354 * p-type functions 23 4 51644258. 7576760.9 1540884.6 388722.84 115737.23 38629.098 14264.854 5741.0463 2486.4297 1142.9128 552.52518 278.35243 145.29153 77.670045 41.832990 22.974308 12.583574 6.7000124 3.4996619 1.7641719 0.8189240 0.3697583 0.1526556 0.000006 -0.000003 -0.000002 -0.000000 0.000021 -0.000010 -0.000005 -0.000002 0.000063 -0.000031 -0.000015 -0.000005 0.000172 -0.000086 -0.000041 -0.000014 0.000466 -0.000233 -0.000111 -0.000038 0.001279 -0.000641 -0.000305 -0.000104 0.003548 -0.001787 -0.000851 -0.000290 0.009927 -0.005039 -0.002404 -0.000818 0.027342 -0.014055 -0.006725 -0.002293 0.070775 -0.037238 -0.017914 -0.006105 0.159009 -0.086786 -0.042103 -0.014399 0.281281 -0.161596 -0.079413 -0.027165 0.340703 -0.200035 -0.098790 -0.033965 0.231461 -0.055526 -0.013464 -0.003374 0.065807 0.300923 0.217688 0.079799 0.004176 0.513736 0.410641 0.156106 0.000525 0.275172 0.086437 0.014365 -0.000326 0.042505 -0.503594 -0.246782 0.000071 0.001984 -0.545396 -0.317131 -0.000056 0.000244 -0.154121 0.052317 0.000023 -0.000001 -0.007689 0.524344 -0.000009 -0.000005 -0.000774 0.493104 0.000002 0.000003 0.000166 0.108345 * d-type functions 15 2 16015.423 4009.4325 1416.7510 596.01133 277.54372 137.69700 71.309138 37.808077 20.478399 11.112848 5.9822558 3.2156846 1.7131879 0.8830239 0.3775287 0.000066 -0.000032 0.000510 -0.000245 0.002856 -0.001371 0.012721 -0.006165 0.044893 -0.021898 0.123612 -0.061610 0.252138 -0.125677 0.354886 -0.170171 0.294846 -0.078725 0.117708 0.198055 0.017440 0.413410 0.001343 0.362288 0.000135 0.158732 0.000095 0.032014 0.000006 0.002376 * f-type functions 10 1 381.82905 131.00528 56.068719 26.275594 12.975211 6.4614937 3.1490364 1.4679062 0.6316961 0.2371018 0.000835 0.007123 0.032671 0.096972 0.203400 0.295987 0.320514 0.265293 0.165988 0.061709 ****************************************************************************** /Er.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ERBIUM: Er * * ========== * * Reference state: * * The atomic ground state, Er(3H) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 68 * s-type functions 27 6 681542370 649472500 105343440 219738650 52529925. 14149958. 4252331.2 1345509.5 449307.91 159715.36 59453.997 23261.386 9501.9423 4026.1089 1769.0924 799.38698 370.18641 162.56866 75.868112 30.977104 16.025216 6.3763779 3.1168067 0.8540113 0.3782035 0.0609937 0.0249681 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000017 -0.000006 0.000003 0.000001 0.000000 -0.000000 0.000050 -0.000019 0.000009 0.000004 0.000002 -0.000000 0.000134 -0.000050 0.000023 0.000011 0.000004 -0.000001 0.000333 -0.000123 0.000058 0.000028 0.000011 -0.000003 0.000749 -0.000277 0.000130 0.000063 0.000024 -0.000006 0.001612 -0.000597 0.000280 0.000135 0.000052 -0.000013 0.003463 -0.001285 0.000603 0.000292 0.000112 -0.000027 0.007085 -0.002640 0.001240 0.000600 0.000230 -0.000056 0.014250 -0.005363 0.002520 0.001220 0.000468 -0.000114 0.028533 -0.010870 0.005127 0.002481 0.000951 -0.000232 0.056143 -0.021992 0.010388 0.005039 0.001934 -0.000472 0.109549 -0.044516 0.021252 0.010301 0.003950 -0.000966 0.200144 -0.088429 0.042513 0.020739 0.007970 -0.001944 0.308445 -0.154607 0.076801 0.037483 0.014395 -0.003523 0.317987 -0.203203 0.103679 0.051591 0.019917 -0.004852 0.143653 -0.028120 0.011173 0.004105 0.001439 -0.000381 0.012330 0.487515 -0.404594 -0.221166 -0.087101 0.021419 -0.000362 0.563261 -0.610503 -0.374590 -0.151805 0.037168 -0.000001 0.104863 0.424613 0.406745 0.181834 -0.044825 -0.000015 -0.016834 0.843836 1.013700 0.479821 -0.121163 0.000000 0.005745 0.120751 -0.579304 -0.400487 0.106585 0.000005 -0.002630 -0.014529 -0.882637 -0.772887 0.210550 -0.000002 0.000793 0.003720 -0.058525 0.707468 -0.235044 0.000001 -0.000375 -0.001740 0.014058 0.626136 -0.392263 -0.000000 0.000097 0.000427 -0.002954 0.019960 0.686990 0.000000 -0.000047 -0.000206 0.001396 -0.006878 0.480871 * p-type functions 23 4 53962859. 7689113.0 1583279.6 401396.94 118187.08 39214.589 14420.880 5787.0444 2495.8116 1143.8780 551.76959 277.74049 145.04343 77.627461 41.891579 23.200157 12.837524 6.9988955 3.7391982 1.9277859 0.9125030 0.4149417 0.1723135 0.000007 -0.000003 -0.000002 -0.000000 0.000022 -0.000011 -0.000005 -0.000002 0.000065 -0.000032 -0.000016 -0.000005 0.000180 -0.000090 -0.000043 -0.000015 0.000491 -0.000246 -0.000117 -0.000040 0.001346 -0.000677 -0.000323 -0.000109 0.003732 -0.001886 -0.000900 -0.000305 0.010452 -0.005324 -0.002547 -0.000863 0.028825 -0.014880 -0.007137 -0.002422 0.074372 -0.039316 -0.018970 -0.006439 0.165793 -0.091020 -0.044275 -0.015067 0.288302 -0.166617 -0.082187 -0.028013 0.339355 -0.198861 -0.098156 -0.033532 0.221017 -0.038545 -0.003308 0.000147 0.059142 0.320960 0.234180 0.085842 0.003386 0.504063 0.404158 0.152543 0.000509 0.259313 0.067583 0.007034 -0.000320 0.040369 -0.484850 -0.236740 0.000068 0.002665 -0.538818 -0.308957 -0.000054 0.000094 -0.171770 0.015617 0.000021 0.000078 -0.010788 0.484326 -0.000008 -0.000033 -0.000843 0.524927 0.000002 0.000010 0.000153 0.139692 * d-type functions 15 2 16417.391 4243.1585 1504.2434 624.51900 285.25007 138.83011 70.914605 37.410418 20.252880 10.984365 5.8503062 3.0768316 1.5694702 0.7294560 0.2119263 0.000067 -0.000032 0.000491 -0.000237 0.002768 -0.001334 0.012781 -0.006218 0.046892 -0.022986 0.132044 -0.066120 0.266036 -0.133140 0.360038 -0.171594 0.281800 -0.061184 0.104681 0.226850 0.014120 0.431968 0.000960 0.351886 0.000182 0.133257 0.000058 0.018240 0.000005 0.000535 * f-type functions 10 1 381.16322 130.81426 56.032337 26.274195 12.979990 6.4604670 3.1503517 1.4689142 0.6328070 0.2362446 -0.000934 -0.007889 -0.035574 -0.103975 -0.212368 -0.299927 -0.316636 -0.257071 -0.159533 -0.059190 ****************************************************************************** /Tm.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * THULIUM: Tm * * =========== * * Reference state: * * The atomic ground state, Tm(2F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 69 * s-type functions 27 6 695271400 692354290 107860590 214641640 52986807. 14544765. 4278843.5 1349987.6 451579.74 159819.14 59606.978 23271.552 9497.0149 4035.7864 1771.6584 800.71134 372.28123 165.41548 77.559435 31.407479 16.330112 6.5157128 3.1840936 0.8824761 0.3870956 0.0623786 0.0256538 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000017 -0.000006 0.000003 0.000002 0.000001 -0.000000 0.000055 -0.000020 0.000010 0.000005 0.000002 -0.000000 0.000146 -0.000054 0.000025 0.000012 0.000005 -0.000001 0.000341 -0.000127 0.000060 0.000029 0.000011 -0.000003 0.000786 -0.000292 0.000137 0.000066 0.000025 -0.000006 0.001722 -0.000640 0.000301 0.000146 0.000056 -0.000013 0.003628 -0.001352 0.000636 0.000308 0.000118 -0.000029 0.007455 -0.002791 0.001314 0.000637 0.000244 -0.000059 0.014952 -0.005654 0.002663 0.001291 0.000494 -0.000120 0.029722 -0.011383 0.005383 0.002609 0.000998 -0.000242 0.058647 -0.023104 0.010938 0.005316 0.002035 -0.000492 0.113039 -0.046263 0.022157 0.010757 0.004116 -0.000997 0.204636 -0.091149 0.043927 0.021479 0.008233 -0.001991 0.312264 -0.158256 0.078988 0.038614 0.014799 -0.003590 0.312416 -0.201116 0.102728 0.051301 0.019749 -0.004770 0.135128 -0.013936 0.003003 -0.000295 -0.000250 0.000033 0.010969 0.495354 -0.417169 -0.228746 -0.089987 0.021931 -0.000206 0.553303 -0.597587 -0.369135 -0.149212 0.036230 -0.000066 0.100532 0.462315 0.450630 0.201045 -0.049222 0.000022 -0.017647 0.817064 0.982781 0.465482 -0.116465 -0.000015 0.006033 0.112283 -0.624221 -0.432324 0.113701 0.000012 -0.002763 -0.013631 -0.849464 -0.745169 0.201651 -0.000004 0.000834 0.003494 -0.053892 0.721037 -0.238419 0.000002 -0.000389 -0.001613 0.012461 0.614909 -0.383499 -0.000000 0.000102 0.000400 -0.002654 0.018957 0.681573 0.000000 -0.000049 -0.000194 0.001259 -0.006524 0.484090 * p-type functions 23 4 54105389. 7699270.2 1587051.8 402297.35 118193.72 39241.105 14433.194 5787.1832 2496.5258 1143.8901 551.66947 277.68866 145.09849 77.601940 41.855518 23.206092 12.842759 7.0046016 3.7467982 1.9334966 0.9167375 0.4178226 0.1737662 0.000007 -0.000004 -0.000002 -0.000001 0.000024 -0.000012 -0.000006 -0.000002 0.000069 -0.000035 -0.000017 -0.000006 0.000192 -0.000097 -0.000046 -0.000016 0.000524 -0.000264 -0.000126 -0.000042 0.001429 -0.000721 -0.000345 -0.000116 0.003962 -0.002009 -0.000961 -0.000324 0.011058 -0.005654 -0.002711 -0.000915 0.030363 -0.015740 -0.007566 -0.002555 0.077925 -0.041392 -0.020026 -0.006767 0.172098 -0.095003 -0.046330 -0.015691 0.294495 -0.171190 -0.084731 -0.028755 0.337779 -0.197146 -0.097191 -0.033010 0.211666 -0.021613 0.007072 0.003793 0.052617 0.344809 0.253712 0.092819 0.002872 0.498512 0.400837 0.150283 0.000286 0.239403 0.029288 -0.009331 -0.000195 0.034195 -0.506902 -0.247164 0.000004 0.002446 -0.518808 -0.297826 -0.000020 0.000016 -0.154547 0.039743 0.000006 0.000100 -0.009186 0.491282 -0.000002 -0.000040 -0.000773 0.511635 0.000000 0.000012 0.000140 0.132844 * d-type functions 15 2 16617.409 4281.6678 1514.4344 626.37186 285.42760 138.81170 70.874392 37.377733 20.252334 11.019065 5.8625400 3.0653484 1.5440675 0.7276871 0.3800456 0.000072 -0.000035 0.000522 -0.000253 0.002954 -0.001430 0.013668 -0.006675 0.049902 -0.024586 0.138947 -0.069895 0.275227 -0.138234 0.362510 -0.171688 0.270233 -0.046250 0.095204 0.245151 0.012311 0.437279 0.000815 0.340888 0.000208 0.119643 0.000037 0.013753 0.000013 0.001204 * f-type functions 10 1 379.73766 130.35791 55.982592 26.281061 12.984346 6.4587573 3.1526147 1.4724500 0.6359528 0.2390239 -0.001048 -0.008734 -0.038572 -0.111107 -0.221028 -0.303308 -0.312077 -0.249108 -0.152891 -0.056982 ****************************************************************************** /Yb.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p2d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * YTTERBIUM: Yb * * ============= * * Reference state: * * The atomic ground state, Yb(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 70 * s-type functions 27 6 716719170 685284170 110617940 229631520 55103176. 14844859. 4330035.2 1362292.7 455129.54 160284.05 59517.787 23205.185 9486.2964 4034.7972 1776.8299 806.29235 375.30396 170.09758 80.217510 33.235814 17.206244 6.8859131 3.3580384 0.9118131 0.3990368 0.0630497 0.0255660 0.000005 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000019 -0.000007 0.000003 0.000002 0.000001 -0.000000 0.000056 -0.000021 0.000010 0.000005 0.000002 -0.000000 0.000148 -0.000055 0.000026 0.000013 0.000005 -0.000001 0.000362 -0.000135 0.000063 0.000031 0.000012 -0.000003 0.000829 -0.000309 0.000146 0.000071 0.000027 -0.000006 0.001816 -0.000678 0.000319 0.000155 0.000059 -0.000014 0.003803 -0.001424 0.000671 0.000326 0.000124 -0.000030 0.007821 -0.002942 0.001388 0.000674 0.000257 -0.000062 0.015723 -0.005973 0.002820 0.001370 0.000523 -0.000125 0.031190 -0.012013 0.005694 0.002765 0.001055 -0.000253 0.061061 -0.024185 0.011482 0.005590 0.002134 -0.000512 0.116776 -0.048170 0.023124 0.011248 0.004293 -0.001032 0.209371 -0.093954 0.045442 0.022259 0.008511 -0.002041 0.313277 -0.160720 0.080443 0.039410 0.015065 -0.003624 0.307036 -0.197754 0.101427 0.050752 0.019493 -0.004669 0.128438 -0.004198 -0.003572 -0.003750 -0.001600 0.000357 0.009473 0.495578 -0.418737 -0.230340 -0.090393 0.021847 0.000239 0.547084 -0.596218 -0.369426 -0.149033 0.035890 -0.000302 0.099851 0.443086 0.430773 0.191575 -0.046515 0.000166 -0.015117 0.833588 1.002850 0.473116 -0.117248 -0.000081 0.005067 0.118367 -0.594867 -0.411017 0.106937 0.000043 -0.002283 -0.013955 -0.873313 -0.756797 0.202901 -0.000013 0.000670 0.003543 -0.057059 0.717261 -0.235205 0.000006 -0.000313 -0.001643 0.013761 0.613434 -0.378576 -0.000002 0.000081 0.000403 -0.002908 0.018431 0.695989 0.000001 -0.000039 -0.000195 0.001378 -0.006326 0.467935 * p-type functions 23 4 54522375. 7756402.2 1591450.3 401990.82 118400.33 39288.989 14434.444 5789.6417 2497.8170 1143.6688 551.53591 277.68476 144.98333 77.528112 41.794548 23.212546 12.922397 7.0191983 3.7516719 1.9301856 0.9226218 0.4216174 0.1753719 0.000008 -0.000004 -0.000002 -0.000001 0.000025 -0.000013 -0.000006 -0.000002 0.000074 -0.000037 -0.000018 -0.000006 0.000205 -0.000103 -0.000049 -0.000017 0.000557 -0.000281 -0.000134 -0.000045 0.001520 -0.000770 -0.000369 -0.000124 0.004202 -0.002139 -0.001025 -0.000344 0.011677 -0.005993 -0.002880 -0.000967 0.031963 -0.016637 -0.008015 -0.002692 0.081632 -0.043568 -0.021130 -0.007105 0.178290 -0.098949 -0.048376 -0.016299 0.300729 -0.175805 -0.087268 -0.029479 0.336135 -0.194992 -0.095979 -0.032385 0.201429 -0.003286 0.018544 0.007776 0.046950 0.368096 0.272944 0.099644 0.002138 0.488696 0.394093 0.146576 0.000317 0.220305 -0.008114 -0.024807 -0.000225 0.030863 -0.525725 -0.256838 0.000028 0.001526 -0.499959 -0.285288 -0.000030 0.000285 -0.137870 0.062313 0.000011 -0.000025 -0.007535 0.494668 -0.000004 0.000009 -0.000790 0.500346 0.000001 -0.000000 0.000143 0.127330 * d-type functions 15 2 18187.932 4693.7060 1574.5195 630.46752 284.53395 138.57521 70.877663 37.391735 20.235405 10.979157 5.8495286 3.0566918 1.5229958 0.6515698 0.0857280 0.000065 -0.000031 0.000496 -0.000241 0.003096 -0.001504 0.014786 -0.007249 0.053392 -0.026422 0.145663 -0.073618 0.283510 -0.142736 0.364276 -0.171436 0.259944 -0.029676 0.085888 0.265435 0.010173 0.438165 0.000843 0.327026 0.000167 0.109169 0.000055 0.011087 0.000002 0.000128 * f-type functions 10 1 936.47925 236.16785 88.823830 38.899260 18.234384 8.7416685 4.0993797 1.8355451 0.7588106 0.2727080 -0.000188 -0.003061 -0.020090 -0.074019 -0.183407 -0.298460 -0.341031 -0.286611 -0.179320 -0.068949 ****************************************************************************** /Lu.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * LUTECIUM: Lu * * ============ * * Reference state: * * The atomic ground state, Lu(2D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 71 * s-type functions 27 6 670131190 721671780 117152920 235233120 55877724. 14949778. 4363017.0 1375340.5 456540.52 160435.37 59637.104 23233.144 9474.0409 4032.7313 1779.7539 807.87768 374.92607 172.16227 81.759054 34.046202 17.673598 7.0840926 3.4795073 0.9931652 0.4458321 0.0772130 0.0305335 0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000019 -0.000007 0.000003 0.000002 -0.000001 0.000000 0.000058 -0.000022 0.000010 0.000005 -0.000002 0.000000 0.000158 -0.000059 0.000028 0.000014 -0.000005 0.000001 0.000382 -0.000143 0.000068 0.000033 -0.000013 0.000003 0.000877 -0.000329 0.000155 0.000076 -0.000029 0.000008 0.001902 -0.000713 0.000337 0.000164 -0.000064 0.000017 0.003995 -0.001503 0.000709 0.000345 -0.000134 0.000035 0.008247 -0.003117 0.001474 0.000717 -0.000279 0.000072 0.016454 -0.006281 0.002972 0.001448 -0.000563 0.000146 0.032488 -0.012580 0.005976 0.002910 -0.001130 0.000294 0.063572 -0.025323 0.012050 0.005884 -0.002288 0.000594 0.120922 -0.050246 0.024186 0.011799 -0.004585 0.001191 0.213870 -0.096779 0.046938 0.023068 -0.008982 0.002331 0.315273 -0.163525 0.082165 0.040370 -0.015711 0.004084 0.302332 -0.195370 0.100380 0.050441 -0.019740 0.005122 0.120477 0.011870 -0.013681 -0.009226 0.003828 -0.000988 0.007502 0.504489 -0.432118 -0.238850 0.095456 -0.024902 0.000643 0.532891 -0.581136 -0.363058 0.149510 -0.039068 -0.000516 0.095236 0.467413 0.460064 -0.209381 0.055397 0.000298 -0.014672 0.817087 0.984810 -0.473379 0.126564 -0.000143 0.005006 0.114969 -0.617793 0.434276 -0.121509 0.000073 -0.002333 -0.014445 -0.854754 0.769856 -0.227807 -0.000024 0.000729 0.003870 -0.057148 -0.706489 0.263069 0.000012 -0.000344 -0.001808 0.013182 -0.638399 0.408738 -0.000003 0.000087 0.000436 -0.002692 -0.022423 -0.691382 0.000001 -0.000040 -0.000200 0.001204 0.006998 -0.491270 * p-type functions 23 4 55602773. 7765745.9 1589584.3 401810.95 118603.34 39300.000 14430.354 5793.1246 2497.8215 1143.7173 551.39771 277.75014 145.03033 77.447456 41.750155 23.226948 12.936387 7.0260649 3.7445047 1.8991908 0.9146347 0.4226736 0.1733363 0.000008 -0.000004 -0.000002 -0.000001 0.000027 -0.000014 -0.000006 -0.000002 0.000079 -0.000040 -0.000019 -0.000007 0.000219 -0.000110 -0.000053 -0.000018 0.000591 -0.000299 -0.000144 -0.000049 0.001618 -0.000822 -0.000395 -0.000136 0.004449 -0.002272 -0.001093 -0.000377 0.012329 -0.006350 -0.003063 -0.001058 0.033630 -0.017575 -0.008499 -0.002936 0.085355 -0.045762 -0.022288 -0.007710 0.184625 -0.103010 -0.050573 -0.017525 0.306169 -0.179912 -0.089733 -0.031190 0.333941 -0.192212 -0.094520 -0.032755 0.191867 0.015538 0.030471 0.012327 0.041383 0.389486 0.292084 0.110110 0.001846 0.478694 0.385735 0.147152 0.000146 0.202737 -0.045237 -0.041962 -0.000135 0.026120 -0.546010 -0.277690 -0.000015 0.001464 -0.482238 -0.285529 -0.000006 0.000152 -0.117945 0.108647 0.000002 0.000004 -0.004265 0.536411 -0.000000 -0.000006 -0.000946 0.461656 0.000000 0.000003 0.000207 0.093271 * d-type functions 15 3 16241.493 4278.9882 1524.5971 640.85771 295.56552 143.52658 71.896175 36.657075 18.884237 9.5104568 4.6208226 2.1120086 0.7516843 0.2514027 0.0754719 0.000085 -0.000041 0.000008 0.000604 -0.000296 0.000055 0.003323 -0.001624 0.000295 0.014679 -0.007258 0.001351 0.052567 -0.026162 0.004776 0.148478 -0.075644 0.014133 0.301109 -0.152389 0.027804 0.388476 -0.180816 0.033800 0.249943 0.020911 -0.011089 0.059022 0.386051 -0.081324 0.003148 0.487288 -0.110890 0.000573 0.223357 0.031345 -0.000003 0.021253 0.319661 0.000022 -0.001399 0.515510 -0.000006 0.000461 0.396530 * f-type functions 10 1 1573.1113 295.92915 108.34588 47.088440 21.825954 10.480024 4.9886532 2.3047615 0.9995225 0.3810215 -0.000091 -0.002172 -0.015308 -0.061728 -0.165874 -0.287806 -0.342421 -0.296328 -0.186906 -0.069041 ****************************************************************************** /Hf.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * HAFNIUM: Hf * * =========== * * Reference state: * * The atomic ground state, Hf(3F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 72 * s-type functions 27 6 877042130 779702690 118339140 238392330 57504405. 15279318. 4424104.7 1381528.0 458121.99 161023.25 59644.584 23252.256 9481.3012 4030.9921 1781.3455 810.14078 375.25819 174.53191 83.439875 35.198825 18.293630 7.4872863 3.6780189 1.0597761 0.4841779 0.0902494 0.0351118 0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000020 -0.000008 0.000004 0.000002 -0.000001 0.000000 0.000063 -0.000024 0.000011 0.000005 -0.000002 0.000001 0.000164 -0.000062 0.000029 0.000014 -0.000006 0.000002 0.000398 -0.000150 0.000071 0.000034 -0.000014 0.000004 0.000922 -0.000347 0.000164 0.000080 -0.000032 0.000008 0.002007 -0.000756 0.000358 0.000175 -0.000069 0.000018 0.004220 -0.001595 0.000754 0.000368 -0.000146 0.000039 0.008627 -0.003276 0.001552 0.000758 -0.000299 0.000081 0.017239 -0.006613 0.003135 0.001532 -0.000606 0.000163 0.033957 -0.013221 0.006294 0.003075 -0.001215 0.000327 0.065881 -0.026393 0.012589 0.006166 -0.002438 0.000655 0.124961 -0.052306 0.025237 0.012354 -0.004882 0.001313 0.218886 -0.099862 0.048581 0.023949 -0.009483 0.002548 0.316731 -0.166142 0.083753 0.041308 -0.016354 0.004398 0.296751 -0.191935 0.098855 0.049816 -0.019822 0.005329 0.113278 0.027146 -0.023825 -0.014586 0.006036 -0.001627 0.005812 0.511662 -0.443041 -0.246565 0.100360 -0.027086 0.001008 0.519132 -0.568414 -0.357036 0.149652 -0.040546 -0.000714 0.091103 0.480176 0.473218 -0.219192 0.060231 0.000421 -0.013441 0.807409 0.983514 -0.482729 0.133613 -0.000201 0.004615 0.115285 -0.601051 0.430573 -0.124614 0.000101 -0.002123 -0.013124 -0.874385 0.803887 -0.248892 -0.000034 0.000674 0.003622 -0.061268 -0.715445 0.286866 0.000017 -0.000325 -0.001737 0.014664 -0.638757 0.414314 -0.000004 0.000083 0.000420 -0.003002 -0.024226 -0.653301 0.000002 -0.000037 -0.000185 0.001286 0.006959 -0.538946 * p-type functions 23 4 54404988. 7748864.4 1593143.6 403587.04 118754.63 39432.452 14502.016 5812.2978 2502.3327 1144.1524 550.91456 276.95575 144.49133 77.304950 41.691019 23.084638 12.784288 6.8898813 3.7023937 1.9057350 0.9613676 0.4593815 0.1918470 0.000009 -0.000004 -0.000002 -0.000001 0.000029 -0.000015 -0.000007 -0.000003 0.000084 -0.000043 -0.000021 -0.000007 0.000232 -0.000118 -0.000057 -0.000020 0.000629 -0.000319 -0.000154 -0.000054 0.001706 -0.000869 -0.000419 -0.000148 0.004688 -0.002401 -0.001160 -0.000410 0.012983 -0.006710 -0.003250 -0.001150 0.035331 -0.018534 -0.009002 -0.003186 0.089245 -0.048069 -0.023511 -0.008340 0.191551 -0.107415 -0.052991 -0.018813 0.313046 -0.184950 -0.092669 -0.033049 0.330153 -0.187743 -0.092229 -0.032643 0.180862 0.035337 0.043370 0.017313 0.036781 0.412082 0.312256 0.121435 0.001296 0.471197 0.378974 0.146908 0.000189 0.181012 -0.100465 -0.067385 -0.000182 0.020904 -0.569076 -0.303774 0.000023 0.000935 -0.442808 -0.267551 -0.000023 0.000233 -0.100108 0.138290 0.000010 -0.000060 -0.003273 0.530390 -0.000003 0.000015 -0.000990 0.448448 0.000001 -0.000003 0.000203 0.094557 * d-type functions 15 3 14778.667 4090.9068 1529.1219 645.78378 295.52552 143.39328 72.045069 36.826605 18.954163 9.4983091 4.6160122 2.1348639 0.7957442 0.2863607 0.0934226 0.000105 -0.000052 0.000011 0.000666 -0.000328 0.000071 0.003453 -0.001700 0.000358 0.015587 -0.007764 0.001670 0.056054 -0.028132 0.005950 0.155204 -0.079715 0.017215 0.307735 -0.156731 0.033117 0.387419 -0.179167 0.038550 0.239602 0.039931 -0.017578 0.052844 0.406521 -0.099935 0.002481 0.476693 -0.125042 0.000551 0.201795 0.049956 -0.000026 0.018183 0.364131 0.000026 -0.001030 0.513264 -0.000008 0.000357 0.318584 * f-type functions 10 1 922.86221 322.38834 130.97201 58.432577 27.266952 13.239044 6.4122373 2.9886790 1.2933181 0.4917859 -0.000170 -0.001655 -0.010941 -0.047105 -0.137083 -0.261594 -0.341524 -0.324204 -0.210666 -0.073490 ****************************************************************************** /Ta.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TANTALUM: Ta * * ============ * * Reference state: * * The atomic ground state, Ta(4F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 73 * s-type functions 27 6 776681310 794156520 125306310 251173430 58837842. 15468056. 4459062.9 1382920.7 458331.46 161256.81 59825.101 23267.054 9465.7916 4030.1852 1783.0107 810.63696 373.87525 176.09612 84.883788 35.969722 18.730490 7.6785878 3.7924093 1.1451710 0.5247891 0.1008002 0.0381204 0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000021 -0.000008 0.000004 0.000002 -0.000001 0.000000 0.000064 -0.000024 0.000011 0.000006 -0.000002 0.000001 0.000172 -0.000065 0.000031 0.000015 -0.000006 0.000002 0.000423 -0.000160 0.000076 0.000037 -0.000015 0.000004 0.000971 -0.000367 0.000174 0.000085 -0.000034 0.000009 0.002121 -0.000803 0.000380 0.000186 -0.000075 0.000021 0.004457 -0.001692 0.000802 0.000393 -0.000158 0.000043 0.009052 -0.003454 0.001640 0.000803 -0.000322 0.000089 0.017998 -0.006937 0.003296 0.001616 -0.000649 0.000178 0.035336 -0.013833 0.006600 0.003234 -0.001298 0.000357 0.068635 -0.027655 0.013220 0.006496 -0.002610 0.000717 0.129069 -0.054428 0.026328 0.012930 -0.005193 0.001427 0.223267 -0.102707 0.050101 0.024786 -0.009972 0.002740 0.318643 -0.168982 0.085493 0.042306 -0.017023 0.004680 0.291374 -0.188371 0.097123 0.049155 -0.019873 0.005464 0.105706 0.045270 -0.035809 -0.021177 0.008830 -0.002438 0.004026 0.519096 -0.456070 -0.255247 0.105696 -0.029163 0.001366 0.503458 -0.550319 -0.348637 0.148700 -0.041234 -0.000897 0.086669 0.506372 0.505462 -0.238611 0.067180 0.000534 -0.013185 0.789231 0.963974 -0.482363 0.136646 -0.000257 0.004620 0.110460 -0.632462 0.462964 -0.137411 0.000130 -0.002190 -0.013228 -0.851083 0.810541 -0.259535 -0.000046 0.000720 0.003727 -0.058048 -0.725577 0.306118 0.000022 -0.000339 -0.001747 0.012495 -0.647882 0.418300 -0.000005 0.000084 0.000410 -0.002454 -0.025267 -0.647558 0.000002 -0.000036 -0.000175 0.001008 0.006850 -0.550883 * p-type functions 23 4 54530298. 7750741.7 1594198.8 403604.95 118801.51 39458.963 14512.986 5815.8421 2502.8355 1144.1201 550.71494 276.89574 144.45926 77.223449 41.662410 23.067833 12.772359 6.8745760 3.6964445 1.9108749 0.9653718 0.4648136 0.1946381 0.000009 -0.000005 -0.000002 0.000001 0.000031 -0.000016 -0.000008 0.000003 0.000090 -0.000046 -0.000022 0.000008 0.000247 -0.000126 -0.000061 0.000022 0.000668 -0.000340 -0.000165 0.000060 0.001808 -0.000924 -0.000448 0.000162 0.004956 -0.002547 -0.001236 0.000447 0.013690 -0.007100 -0.003454 0.001250 0.037107 -0.019541 -0.009533 0.003451 0.093174 -0.050407 -0.024770 0.008987 0.198005 -0.111602 -0.055320 0.020088 0.318127 -0.188833 -0.095088 0.034694 0.326649 -0.183286 -0.089822 0.032452 0.171312 0.055249 0.056508 -0.022761 0.032218 0.431237 0.330779 -0.132036 0.001151 0.458569 0.365895 -0.144272 0.000048 0.164392 -0.140610 0.088122 -0.000106 0.017537 -0.584679 0.324208 -0.000014 0.000798 -0.416090 0.257880 -0.000002 0.000180 -0.084808 -0.186549 0.000001 -0.000057 -0.002645 -0.553047 0.000000 0.000011 -0.000732 -0.408970 0.000000 -0.000003 0.000150 -0.076483 * d-type functions 15 3 17225.445 4393.8967 1554.3978 648.74369 297.49476 144.48283 72.614064 37.248619 19.285001 9.7781089 4.8149253 2.2610103 0.8740394 0.3259228 0.1095913 0.000092 -0.000046 0.000011 0.000674 -0.000334 0.000078 0.003704 -0.001840 0.000425 0.016481 -0.008268 0.001943 0.058476 -0.029614 0.006871 0.160771 -0.083192 0.019647 0.313469 -0.160888 0.037293 0.383909 -0.176284 0.041284 0.230433 0.050108 -0.022005 0.050258 0.406045 -0.110258 0.002634 0.470569 -0.135164 0.000474 0.199864 0.054174 -0.000010 0.018349 0.384820 0.000017 -0.000876 0.510226 -0.000006 0.000315 0.285514 * f-type functions 10 1 1187.8438 353.01992 134.44056 58.627888 27.303576 13.248721 6.4051161 3.0133576 1.3376813 0.5292251 -0.000124 -0.001659 -0.012072 -0.052035 -0.147777 -0.275806 -0.348352 -0.311918 -0.186981 -0.057467 ****************************************************************************** /W.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TUNGSTEN: W * * =========== * * Reference state: * * The atomic ground state, W(5D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 74 * s-type functions 27 6 774443610 780610150 127630800 262134210 60304759. 15700853. 4543868.9 1419907.1 468492.15 163105.18 59928.441 23169.383 9430.4454 4023.1447 1782.9351 814.63179 378.58995 180.51598 87.513697 37.759665 19.595190 8.1267225 4.0232341 1.2203991 0.5640964 0.1117735 0.0419667 0.000006 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000022 -0.000008 0.000004 0.000002 -0.000001 0.000000 0.000066 -0.000025 0.000012 0.000006 -0.000002 0.000001 0.000178 -0.000068 0.000032 0.000016 -0.000006 0.000002 0.000448 -0.000170 0.000081 0.000040 -0.000016 0.000005 0.001020 -0.000387 0.000184 0.000090 -0.000037 0.000010 0.002196 -0.000835 0.000396 0.000195 -0.000079 0.000022 0.004601 -0.001754 0.000833 0.000410 -0.000167 0.000046 0.009443 -0.003620 0.001722 0.000846 -0.000345 0.000096 0.018874 -0.007310 0.003480 0.001712 -0.000698 0.000195 0.037114 -0.014610 0.006983 0.003434 -0.001399 0.000390 0.071630 -0.029034 0.013914 0.006860 -0.002797 0.000780 0.133069 -0.056551 0.027412 0.013510 -0.005508 0.001536 0.227916 -0.105716 0.051744 0.025687 -0.010491 0.002925 0.319307 -0.171245 0.086852 0.043139 -0.017622 0.004915 0.283439 -0.182731 0.094493 0.048000 -0.019698 0.005497 0.099988 0.055891 -0.043592 -0.025454 0.010742 -0.003015 0.003770 0.518062 -0.456925 -0.257040 0.108135 -0.030270 0.001292 0.497030 -0.547752 -0.348653 0.151064 -0.042551 -0.000832 0.085598 0.496040 0.494703 -0.237125 0.067871 0.000482 -0.011442 0.798631 0.982100 -0.500260 0.143919 -0.000233 0.003996 0.114298 -0.604043 0.450842 -0.135957 0.000117 -0.001881 -0.012628 -0.877590 0.848605 -0.277428 -0.000041 0.000616 0.003553 -0.062828 -0.733854 0.323370 0.000020 -0.000292 -0.001681 0.013922 -0.648977 0.415233 -0.000005 0.000073 0.000393 -0.002744 -0.026005 -0.625213 0.000002 -0.000030 -0.000164 0.001105 0.006751 -0.575632 * p-type functions 23 4 54530298. 7750741.7 1593586.3 403604.95 118839.30 39486.337 14526.332 5821.5213 2503.7406 1143.7299 550.54038 276.81422 144.34462 77.087392 41.627755 23.041088 12.725048 6.8570117 3.6864894 1.9073753 0.9704770 0.4699133 0.1961985 0.000010 -0.000005 -0.000002 -0.000001 0.000033 -0.000017 -0.000008 -0.000003 0.000096 -0.000049 -0.000024 -0.000009 0.000263 -0.000134 -0.000065 -0.000024 0.000709 -0.000362 -0.000176 -0.000065 0.001915 -0.000981 -0.000478 -0.000176 0.005234 -0.002698 -0.001315 -0.000485 0.014414 -0.007500 -0.003665 -0.001354 0.038966 -0.020599 -0.010094 -0.003729 0.097220 -0.052826 -0.026083 -0.009661 0.204373 -0.115770 -0.057664 -0.021371 0.323120 -0.192635 -0.097503 -0.036330 0.322755 -0.178094 -0.086911 -0.031949 0.161678 0.076031 0.070395 0.028652 0.028017 0.448669 0.348729 0.142725 0.001070 0.445211 0.349764 0.139373 -0.000085 0.148552 -0.180983 -0.109453 -0.000034 0.014146 -0.596995 -0.344758 -0.000049 0.000889 -0.388966 -0.242031 0.000019 0.000033 -0.070291 0.237413 -0.000008 -0.000009 -0.002131 0.564565 0.000004 -0.000010 -0.000526 0.371776 -0.000001 0.000001 0.000103 0.061533 * d-type functions 15 3 16747.285 4399.5633 1566.3560 649.36900 296.99548 144.63746 72.846508 37.346907 19.271827 9.7599996 4.8219740 2.2886607 0.9225912 0.3548454 0.1227592 0.000102 -0.000051 0.000013 0.000710 -0.000355 0.000089 0.003924 -0.001966 0.000487 0.017644 -0.008918 0.002238 0.061884 -0.031627 0.007870 0.166899 -0.087048 0.021957 0.320446 -0.165657 0.041205 0.383451 -0.173786 0.043076 0.219182 0.071186 -0.029460 0.044154 0.423226 -0.124539 0.002297 0.458371 -0.138721 0.000366 0.180274 0.072010 0.000004 0.015521 0.406124 0.000006 -0.000453 0.498498 -0.000003 0.000178 0.255678 * f-type functions 10 1 632.13520 254.95032 130.40476 65.640906 32.042239 15.730900 7.6233340 3.5844936 1.5857610 0.6223886 -0.000511 -0.002698 -0.010673 -0.042266 -0.126206 -0.258340 -0.351037 -0.330761 -0.200878 -0.058508 ****************************************************************************** /Re.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * RHENIUM: Re * * =========== * * Reference state: * * The atomic ground state, Re(6S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 75 * s-type functions 27 6 101052140 991784020 140040480 257114100 59901854. 15843201. 4598973.7 1435915.8 470030.33 162694.48 59724.337 23161.222 9432.7451 4016.6927 1781.4294 814.88614 377.88345 182.25026 89.086366 38.481558 20.117040 8.4970481 4.2217471 1.2715109 0.5848914 0.1145339 0.0422568 0.000005 -0.000002 0.000001 0.000000 -0.000000 -0.000000 0.000021 -0.000008 0.000004 0.000002 -0.000001 -0.000000 0.000072 -0.000028 0.000013 0.000006 -0.000003 -0.000001 0.000197 -0.000075 0.000036 0.000018 -0.000007 -0.000002 0.000468 -0.000179 0.000085 0.000042 -0.000017 -0.000005 0.001069 -0.000408 0.000194 0.000096 -0.000039 -0.000011 0.002296 -0.000877 0.000417 0.000206 -0.000085 -0.000024 0.004830 -0.001850 0.000881 0.000434 -0.000179 -0.000050 0.009964 -0.003838 0.001829 0.000902 -0.000373 -0.000105 0.019845 -0.007725 0.003685 0.001818 -0.000751 -0.000211 0.038696 -0.015319 0.007338 0.003621 -0.001496 -0.000420 0.074060 -0.030196 0.014501 0.007173 -0.002965 -0.000832 0.137319 -0.058789 0.028570 0.014131 -0.005842 -0.001639 0.233045 -0.109008 0.053486 0.026642 -0.011026 -0.003096 0.320198 -0.173621 0.088403 0.044084 -0.018273 -0.005126 0.277023 -0.177716 0.091791 0.046773 -0.019423 -0.005467 0.093005 0.074033 -0.055782 -0.032139 0.013621 0.003874 0.002606 0.522678 -0.468229 -0.265304 0.113519 0.031928 0.001416 0.482628 -0.528358 -0.338207 0.148291 0.042196 -0.000879 0.081879 0.519130 0.522634 -0.253651 -0.073501 0.000514 -0.011745 0.777667 0.964466 -0.502146 -0.144998 -0.000246 0.004129 0.112585 -0.600162 0.460410 0.138908 0.000121 -0.001900 -0.011632 -0.887020 0.866914 0.288868 -0.000041 0.000605 0.003230 -0.064120 -0.781078 -0.362682 0.000020 -0.000284 -0.001531 0.014625 -0.614392 -0.381983 -0.000005 0.000070 0.000353 -0.002888 -0.021587 0.672865 0.000002 -0.000029 -0.000146 0.001159 0.005465 0.527122 * p-type functions 23 4 54553082. 7750741.7 1593433.3 403663.73 118839.30 39486.337 14537.295 5825.7865 2504.0419 1143.4914 550.39936 276.80865 144.30410 76.944728 41.603149 23.022137 12.696295 6.8469580 3.6841190 1.9041662 0.9710220 0.4720459 0.1966187 0.000011 -0.000005 -0.000003 -0.000001 0.000035 -0.000018 -0.000009 -0.000003 0.000102 -0.000052 -0.000025 -0.000010 0.000280 -0.000143 -0.000070 -0.000026 0.000753 -0.000385 -0.000188 -0.000071 0.002028 -0.001042 -0.000510 -0.000192 0.005523 -0.002856 -0.001398 -0.000525 0.015176 -0.007923 -0.003889 -0.001464 0.040879 -0.021691 -0.010679 -0.004019 0.101323 -0.055295 -0.027433 -0.010352 0.210737 -0.119957 -0.060049 -0.022669 0.327537 -0.196077 -0.099737 -0.037868 0.318493 -0.172177 -0.083571 -0.031190 0.152445 0.097109 0.084904 0.035016 0.024111 0.464294 0.365418 0.152928 0.001108 0.430456 0.331435 0.132951 -0.000255 0.133975 -0.220276 -0.131224 0.000063 0.011524 -0.605540 -0.363765 -0.000100 0.000884 -0.361772 -0.221689 0.000048 -0.000054 -0.058260 0.290723 -0.000022 0.000014 -0.001617 0.569337 0.000009 -0.000020 -0.000419 0.333045 -0.000002 0.000003 0.000080 0.048879 * d-type functions 15 3 17746.359 4446.9144 1561.6227 650.62171 297.56038 144.72488 72.910863 37.417531 19.294708 9.7517951 4.8121284 2.2834578 0.9580024 0.3805709 0.1358595 0.000103 -0.000052 0.000014 0.000769 -0.000387 0.000102 0.004210 -0.002127 0.000559 0.018621 -0.009484 0.002511 0.065274 -0.033663 0.008872 0.174053 -0.091504 0.024352 0.327614 -0.170532 0.044948 0.380735 -0.169808 0.043940 0.208041 0.091939 -0.037289 0.039128 0.440365 -0.138781 0.001916 0.448292 -0.139688 0.000305 0.159072 0.095894 0.000001 0.011644 0.424688 0.000005 0.000028 0.481755 -0.000002 -0.000040 0.228242 * f-type functions 10 1 852.06756 319.04614 138.97068 66.108754 33.268171 17.262090 8.7627437 4.2440777 1.9191791 0.7639534 0.000281 0.002170 0.012233 0.045633 0.120151 0.235041 0.334330 0.337438 0.216908 0.066808 ****************************************************************************** /Os.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * OSMIUM: Os * * ========== * * Reference state: * * The atomic ground state, Os(5D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 76 * s-type functions 27 6 165337300 164500410 257346170 516023820 123867700 33755743. 9914548.3 3096957.3 1028553.0 357428.37 129857.63 49115.804 19341.982 7901.6192 3302.1777 1410.6157 618.64959 245.67379 111.22219 44.716532 23.297712 9.3212246 4.6722302 1.3565983 0.6413804 0.1306362 0.0475413 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000016 -0.000006 0.000003 0.000001 0.000001 -0.000000 0.000048 -0.000018 0.000009 0.000004 0.000002 -0.000000 0.000126 -0.000048 0.000023 0.000011 0.000005 -0.000001 0.000299 -0.000114 0.000055 0.000027 0.000011 -0.000003 0.000666 -0.000255 0.000122 0.000060 0.000025 -0.000007 0.001447 -0.000554 0.000264 0.000131 0.000055 -0.000016 0.002996 -0.001151 0.000549 0.000271 0.000114 -0.000032 0.006038 -0.002325 0.001109 0.000549 0.000230 -0.000066 0.011989 -0.004657 0.002223 0.001100 0.000461 -0.000131 0.023430 -0.009177 0.004392 0.002174 0.000910 -0.000259 0.045474 -0.018245 0.008751 0.004338 0.001817 -0.000518 0.086819 -0.035731 0.017257 0.008557 0.003583 -0.001021 0.161447 -0.071089 0.034596 0.017217 0.007221 -0.002058 0.275164 -0.132304 0.065779 0.032822 0.013763 -0.003923 0.346048 -0.204711 0.104814 0.052896 0.022261 -0.006350 0.223955 -0.110043 0.056017 0.027838 0.011644 -0.003313 0.034808 0.405634 -0.330527 -0.185051 -0.079704 0.022799 -0.004809 0.629083 -0.672566 -0.414901 -0.183405 0.052770 0.002681 0.145827 0.273462 0.281526 0.139658 -0.041070 -0.001785 -0.024398 0.927724 1.116124 0.580746 -0.170939 0.000870 0.009104 0.162329 -0.422926 -0.338441 0.104665 -0.000436 -0.004357 -0.020933 -0.999273 -0.967438 0.324387 0.000154 0.001453 0.005720 -0.081240 0.748951 -0.356751 -0.000080 -0.000735 -0.002830 0.020807 0.639139 -0.399462 0.000019 0.000179 0.000656 -0.004029 0.025853 0.627442 -0.000008 -0.000072 -0.000264 0.001567 -0.006284 0.577794 * p-type functions 23 4 54369194. 7742180.7 1594791.7 403722.04 118751.46 39489.176 14546.855 5828.7506 2504.3916 1143.2245 550.29017 276.83061 144.26916 76.795405 41.587288 23.013150 12.665653 6.8412648 3.6864177 1.9004196 0.9676875 0.4733940 0.1971739 0.000011 -0.000006 -0.000003 -0.000001 0.000037 -0.000019 -0.000009 -0.000004 0.000109 -0.000056 -0.000027 -0.000010 0.000298 -0.000152 -0.000075 -0.000029 0.000800 -0.000410 -0.000201 -0.000077 0.002145 -0.001105 -0.000543 -0.000208 0.005828 -0.003022 -0.001486 -0.000569 0.015967 -0.008363 -0.004123 -0.001580 0.042849 -0.022821 -0.011288 -0.004325 0.105514 -0.057829 -0.028828 -0.011076 0.217039 -0.124138 -0.062457 -0.024009 0.331607 -0.199262 -0.101847 -0.039379 0.313818 -0.165525 -0.079750 -0.030196 0.143429 0.118625 0.100055 0.041914 0.020587 0.477767 0.380701 0.162767 0.001178 0.414954 0.310808 0.125107 -0.000414 0.120667 -0.258612 -0.153761 0.000155 0.009205 -0.610319 -0.381480 -0.000147 0.000931 -0.334668 -0.196985 0.000074 -0.000154 -0.048198 0.346387 -0.000034 0.000047 -0.001165 0.567526 0.000014 -0.000034 -0.000355 0.292053 -0.000003 0.000005 0.000065 0.038995 * d-type functions 15 3 17143.743 4428.1331 1569.1091 652.26703 297.99642 144.79761 73.018190 37.600135 19.413692 9.7558259 4.7821248 2.2458991 0.9722615 0.3919583 0.1410807 0.000115 -0.000058 0.000016 0.000815 -0.000413 0.000114 0.004459 -0.002270 0.000623 0.019727 -0.010127 0.002789 0.068749 -0.035759 0.009846 0.181303 -0.096087 0.026608 0.333513 -0.174642 0.048120 0.376146 -0.165156 0.043912 0.198647 0.110923 -0.044663 0.035270 0.459053 -0.153080 0.001461 0.438698 -0.136583 0.000299 0.136871 0.128851 -0.000027 0.007607 0.439318 0.000009 0.000671 0.459339 -0.000005 -0.000119 0.210119 * f-type functions 10 1 1032.7856 328.20297 136.86844 65.596999 33.371014 17.297401 8.7805324 4.3009337 1.9824156 0.8076553 0.000235 0.002498 0.014034 0.049232 0.127723 0.247290 0.339171 0.326917 0.198827 0.056322 ****************************************************************************** /Ir.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * IRIDIUM: Ir * * =========== * * Reference state: * * The atomic ground state, Ir(4F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 77 * s-type functions 27 6 154077280 162362100 256476600 536570140 130788620 35093707. 10210191. 3185316.7 1047978.8 361606.83 130906.26 49287.476 19392.295 7935.9883 3324.9459 1423.7126 626.97354 252.28449 114.59108 46.252410 24.128959 9.7366503 4.9080511 1.4827094 0.7051397 0.1362317 0.0497745 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000017 -0.000006 0.000003 0.000002 0.000001 -0.000000 0.000050 -0.000019 0.000009 0.000005 0.000002 -0.000001 0.000128 -0.000049 0.000023 0.000012 0.000005 -0.000001 0.000307 -0.000118 0.000056 0.000028 0.000012 -0.000003 0.000698 -0.000269 0.000128 0.000064 0.000027 -0.000008 0.001502 -0.000579 0.000276 0.000137 0.000058 -0.000017 0.003114 -0.001202 0.000574 0.000285 0.000121 -0.000035 0.006329 -0.002449 0.001171 0.000581 0.000246 -0.000071 0.012511 -0.004883 0.002335 0.001160 0.000492 -0.000141 0.024441 -0.009623 0.004614 0.002292 0.000971 -0.000279 0.047331 -0.019090 0.009174 0.004563 0.001935 -0.000556 0.089555 -0.037100 0.017956 0.008934 0.003788 -0.001088 0.164884 -0.073084 0.035647 0.017802 0.007560 -0.002173 0.277730 -0.134670 0.067129 0.033615 0.014270 -0.004100 0.343606 -0.204378 0.104888 0.053126 0.022647 -0.006516 0.216922 -0.102220 0.051457 0.025527 0.010774 -0.003084 0.033046 0.409523 -0.335264 -0.188561 -0.082217 0.023699 -0.004243 0.623947 -0.668673 -0.414404 -0.185781 0.053961 0.002345 0.145243 0.277615 0.287562 0.145265 -0.043264 -0.001570 -0.024535 0.923840 1.117060 0.588904 -0.174701 0.000778 0.009376 0.163469 -0.413527 -0.334358 0.103856 -0.000395 -0.004557 -0.020790 -1.006952 -0.998655 0.340480 0.000141 0.001538 0.005711 -0.084934 0.714216 -0.350583 -0.000070 -0.000748 -0.002713 0.019970 0.685576 -0.411429 0.000016 0.000172 0.000589 -0.003618 0.029506 0.642030 -0.000007 -0.000071 -0.000242 0.001438 -0.007753 0.558139 * p-type functions 23 4 53288951. 7574870.5 1564127.2 399411.60 118743.75 39762.614 14630.867 5839.3648 2503.7540 1142.8892 550.21367 276.30742 143.62535 76.371145 41.444913 22.920241 12.596815 6.8110112 3.6709846 1.9291885 0.9713747 0.4632089 0.1807624 0.000012 -0.000006 -0.000003 -0.000001 0.000041 -0.000021 -0.000010 -0.000004 0.000117 -0.000060 -0.000029 -0.000012 0.000317 -0.000162 -0.000080 -0.000031 0.000841 -0.000433 -0.000213 -0.000083 0.002248 -0.001162 -0.000573 -0.000223 0.006135 -0.003191 -0.001576 -0.000613 0.016817 -0.008837 -0.004376 -0.001704 0.044931 -0.024017 -0.011935 -0.004648 0.109685 -0.060371 -0.030240 -0.011807 0.223602 -0.128491 -0.064977 -0.025395 0.336936 -0.203163 -0.104324 -0.040984 0.308524 -0.157410 -0.074961 -0.028748 0.133108 0.142842 0.117368 0.050004 0.017461 0.490284 0.395651 0.172252 0.001038 0.397448 0.285891 0.114980 -0.000415 0.106726 -0.299464 -0.179398 0.000148 0.007457 -0.613053 -0.396710 -0.000136 0.000769 -0.303480 -0.169083 0.000069 -0.000137 -0.038751 0.390340 -0.000028 0.000019 -0.001908 0.575012 0.000011 -0.000024 -0.000021 0.256705 -0.000002 0.000003 -0.000003 0.025290 * d-type functions 15 3 17150.290 4430.1401 1570.0663 652.55850 297.98838 144.81227 73.049089 37.643600 19.406176 9.7536543 4.7830041 2.2284709 0.9736501 0.3930511 0.1426496 0.000123 -0.000063 0.000018 0.000872 -0.000445 0.000127 0.004751 -0.002439 0.000696 0.020928 -0.010822 0.003093 0.072412 -0.038004 0.010887 0.188548 -0.100665 0.028922 0.340226 -0.179334 0.051433 0.372358 -0.159348 0.043302 0.187655 0.132542 -0.053524 0.030787 0.472532 -0.165478 0.001375 0.425470 -0.131665 0.000175 0.119666 0.164253 0.000003 0.004744 0.459778 -0.000007 0.001006 0.436917 -0.000001 -0.000161 0.180344 * f-type functions 10 1 832.74020 315.33614 139.46640 66.563591 33.441924 17.262282 8.8247886 4.4024321 2.0738695 0.8581059 0.000369 0.002669 0.014546 0.053091 0.138220 0.258177 0.338915 0.314281 0.184958 0.049354 ****************************************************************************** /Pt.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PLATINUM: Pt * * ============ * * Reference state: * * The atomic ground state, Pt(3D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 78 * s-type functions 27 6 184728550 176652230 278968410 567741310 134078650 35741727. 10452539. 3259262.7 1067587.3 364735.22 131014.15 49393.816 19432.965 7943.4799 3342.8936 1441.8872 639.36911 259.57531 118.29514 48.496136 25.205052 10.220688 5.1647690 1.5505902 0.7332968 0.1697975 0.0593446 0.000004 -0.000002 0.000001 0.000000 0.000000 0.000000 0.000017 -0.000007 0.000003 0.000002 0.000001 -0.000000 0.000051 -0.000020 0.000010 0.000005 0.000002 -0.000001 0.000135 -0.000052 0.000025 0.000012 0.000005 -0.000002 0.000326 -0.000126 0.000060 0.000030 0.000013 -0.000004 0.000729 -0.000282 0.000135 0.000067 0.000029 -0.000008 0.001560 -0.000604 0.000289 0.000144 0.000061 -0.000017 0.003241 -0.001257 0.000601 0.000299 0.000128 -0.000036 0.006612 -0.002571 0.001231 0.000613 0.000262 -0.000073 0.013173 -0.005166 0.002475 0.001233 0.000527 -0.000147 0.025561 -0.010119 0.004860 0.002422 0.001034 -0.000288 0.049007 -0.019873 0.009569 0.004775 0.002041 -0.000568 0.092671 -0.038644 0.018738 0.009355 0.003997 -0.001114 0.168891 -0.075387 0.036861 0.018470 0.007903 -0.002201 0.278930 -0.136383 0.068138 0.034241 0.014649 -0.004087 0.339140 -0.202691 0.104288 0.053001 0.022762 -0.006339 0.211545 -0.095856 0.047546 0.023548 0.010011 -0.002811 0.032267 0.411699 -0.338025 -0.190991 -0.083998 0.023582 -0.004068 0.618610 -0.665806 -0.414293 -0.187165 0.052489 0.002247 0.144650 0.266616 0.277179 0.140915 -0.039933 -0.001486 -0.022104 0.929751 1.127851 0.600943 -0.174656 0.000738 0.008508 0.169923 -0.388080 -0.322357 0.101160 -0.000374 -0.004123 -0.021493 -1.026997 -1.022456 0.331669 0.000135 0.001402 0.006008 -0.088459 0.738285 -0.338583 -0.000071 -0.000718 -0.003009 0.022213 0.663533 -0.406304 0.000018 0.000183 0.000728 -0.004526 0.032222 0.438703 -0.000007 -0.000067 -0.000267 0.001611 -0.006569 0.757775 * p-type functions 23 4 52551826. 7544646.5 1560249.7 397866.06 118939.82 39790.141 14639.627 5842.5603 2502.6396 1143.0125 550.14265 276.24427 143.58046 76.283759 41.438911 22.887043 12.581973 6.8032374 3.6625440 1.9322378 0.9713806 0.4599298 0.1762527 0.000013 -0.000007 -0.000003 -0.000001 0.000043 -0.000022 -0.000011 -0.000004 0.000125 -0.000064 -0.000032 -0.000012 0.000336 -0.000173 -0.000086 -0.000034 0.000888 -0.000458 -0.000227 -0.000089 0.002380 -0.001233 -0.000611 -0.000240 0.006459 -0.003370 -0.001672 -0.000656 0.017691 -0.009325 -0.004639 -0.001823 0.047034 -0.025232 -0.012599 -0.004953 0.113911 -0.062958 -0.031684 -0.012488 0.230055 -0.132810 -0.067514 -0.026641 0.340316 -0.205797 -0.106131 -0.042085 0.302706 -0.149049 -0.070073 -0.026994 0.124590 0.164550 0.133542 0.057449 0.014907 0.500655 0.408369 0.179879 0.000997 0.380569 0.261419 0.103591 -0.000459 0.094768 -0.336262 -0.201851 0.000170 0.006390 -0.613354 -0.409486 -0.000143 0.000518 -0.275564 -0.132097 0.000074 -0.000070 -0.030768 0.431206 -0.000029 -0.000023 -0.001937 0.557914 0.000011 -0.000013 0.000005 0.231954 -0.000002 -0.000001 -0.000045 0.020751 * d-type functions 15 3 17132.605 4433.0328 1570.7842 653.07126 297.93171 144.82256 73.095243 37.674886 19.391481 9.7570972 4.7940839 2.2117054 0.9749756 0.3898125 0.1366722 0.000132 -0.000068 0.000019 0.000932 -0.000479 0.000137 0.005054 -0.002616 0.000749 0.022169 -0.011548 0.003300 0.076246 -0.040372 0.011602 0.195705 -0.105242 0.030229 0.346681 -0.183889 0.052944 0.368155 -0.152664 0.040658 0.176686 0.154489 -0.060583 0.026789 0.483636 -0.171661 0.001306 0.410847 -0.119188 0.000076 0.104409 0.192335 0.000022 0.002821 0.453058 -0.000022 0.001463 0.421967 -0.000000 -0.000087 0.189776 * f-type functions 10 1 1438.0312 458.67494 181.97510 81.000401 38.248610 18.816155 9.2984602 4.5320724 2.1117028 0.8734324 0.000128 0.001442 0.010011 0.044854 0.134573 0.269446 0.357284 0.318992 0.170926 0.040892 ****************************************************************************** /Au.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * GOLD: Au * * ======== * * Reference state: * * The atomic ground state, Au(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 79 * s-type functions 27 6 182929160 179153950 279149500 570424400 137601600 37040264. 10608426. 3276226.1 1078814.7 370018.56 133008.38 49955.339 19510.300 7934.2639 3348.3330 1452.8423 647.58292 266.28397 121.75325 50.355493 26.104885 10.566874 5.3726006 1.6183897 0.7517503 0.1500032 0.0528263 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000018 -0.000007 0.000003 0.000002 0.000001 -0.000000 0.000055 -0.000021 0.000010 0.000005 0.000002 -0.000001 0.000142 -0.000055 0.000027 0.000013 0.000006 -0.000002 0.000335 -0.000130 0.000063 0.000031 0.000013 -0.000004 0.000761 -0.000296 0.000142 0.000071 0.000030 -0.000008 0.001662 -0.000646 0.000310 0.000155 0.000067 -0.000018 0.003402 -0.001326 0.000635 0.000317 0.000137 -0.000037 0.006863 -0.002682 0.001286 0.000643 0.000277 -0.000076 0.013633 -0.005372 0.002579 0.001289 0.000556 -0.000152 0.026428 -0.010517 0.005060 0.002530 0.001092 -0.000299 0.050831 -0.020718 0.009995 0.005004 0.002160 -0.000591 0.096294 -0.040422 0.019639 0.009837 0.004246 -0.001162 0.173646 -0.078058 0.038255 0.019237 0.008313 -0.002274 0.280803 -0.138557 0.069404 0.034993 0.015128 -0.004143 0.335202 -0.201329 0.103816 0.052970 0.022971 -0.006285 0.204732 -0.087831 0.042727 0.021008 0.009026 -0.002479 0.030522 0.415754 -0.342824 -0.194441 -0.086512 0.023821 -0.003500 0.612813 -0.661811 -0.414114 -0.188955 0.052132 0.001881 0.143118 0.268165 0.281256 0.144027 -0.040385 -0.001224 -0.020738 0.930199 1.130731 0.611411 -0.174100 0.000605 0.008025 0.170556 -0.391047 -0.334709 0.102163 -0.000305 -0.003894 -0.022141 -1.027463 -1.034074 0.332612 0.000105 0.001256 0.005835 -0.085346 0.783406 -0.366067 -0.000051 -0.000601 -0.002748 0.019919 0.636224 -0.358716 0.000012 0.000143 0.000617 -0.003793 0.025451 0.552858 -0.000005 -0.000057 -0.000244 0.001462 -0.005458 0.633788 * p-type functions 23 4 52550552. 7344145.2 1542720.3 397769.68 118921.02 39903.694 14671.297 5843.2763 2501.9242 1142.9128 550.15701 276.17684 143.47346 76.033991 41.438478 22.907685 12.526282 6.7923370 3.6542217 1.9405845 0.9681845 0.4515640 0.1646814 0.000014 -0.000007 -0.000004 -0.000001 0.000047 -0.000024 -0.000012 -0.000005 0.000132 -0.000068 -0.000034 -0.000013 0.000356 -0.000184 -0.000091 -0.000036 0.000939 -0.000486 -0.000241 -0.000096 0.002504 -0.001301 -0.000647 -0.000258 0.006809 -0.003562 -0.001775 -0.000706 0.018603 -0.009838 -0.004916 -0.001958 0.049193 -0.026483 -0.013284 -0.005294 0.118234 -0.065624 -0.033183 -0.013254 0.236355 -0.137043 -0.070009 -0.028009 0.343525 -0.208323 -0.107914 -0.043358 0.296730 -0.139665 -0.064347 -0.024979 0.116345 0.187118 0.150512 0.065756 0.012193 0.506862 0.418338 0.187034 0.001213 0.364187 0.234210 0.091223 -0.000648 0.084970 -0.372260 -0.226935 0.000288 0.004608 -0.608264 -0.419323 -0.000207 0.000715 -0.248476 -0.093997 0.000107 -0.000216 -0.024335 0.471600 -0.000042 0.000028 -0.001971 0.547470 0.000015 -0.000031 0.000071 0.199419 -0.000003 0.000003 -0.000052 0.014007 * d-type functions 15 3 16934.048 4453.9466 1580.3312 653.18404 297.76176 144.94472 73.143912 37.729467 19.439955 9.7693369 4.8084185 2.2101367 0.9782285 0.3958064 0.1420337 0.000142 -0.000074 0.000022 0.000979 -0.000507 0.000149 0.005353 -0.002792 0.000824 0.023575 -0.012379 0.003642 0.080028 -0.042736 0.012667 0.202754 -0.109895 0.032495 0.353083 -0.188261 0.055913 0.362398 -0.145356 0.038994 0.166480 0.175592 -0.069747 0.023747 0.494674 -0.182887 0.001083 0.394113 -0.109022 0.000068 0.090912 0.227015 0.000024 0.001178 0.462955 -0.000011 0.001070 0.398360 0.000003 -0.000271 0.165388 * f-type functions 10 1 1273.3749 431.81235 182.23462 85.326812 41.900789 21.305811 10.796232 5.3227245 2.4860055 1.0232078 0.000181 0.001715 0.010182 0.041793 0.120806 0.245793 0.346789 0.335410 0.191709 0.047674 ****************************************************************************** /Hg.ANO-DK3.Tsuchiya.27s23p15d10f.6s4p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * MERCURY: Hg * * =========== * * Reference state: * * The atomic ground state, Hg(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 80 * s-type functions 27 6 192779210 191872560 303134630 604682560 142298630 37651363. 10819765. 3314133.2 1084161.3 372437.76 133497.60 50068.919 19574.362 7957.6083 3348.6115 1456.4912 653.79251 272.33151 125.03871 52.166627 27.064125 11.086042 5.6518041 1.7715031 0.8416856 0.1700043 0.0595665 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000018 -0.000007 0.000003 0.000002 0.000001 -0.000000 0.000056 -0.000022 0.000010 0.000005 0.000002 -0.000001 0.000148 -0.000058 0.000028 0.000014 0.000006 -0.000002 0.000356 -0.000139 0.000067 0.000033 0.000015 -0.000004 0.000800 -0.000313 0.000150 0.000075 0.000033 -0.000010 0.001734 -0.000678 0.000325 0.000163 0.000071 -0.000021 0.003596 -0.001408 0.000676 0.000339 0.000148 -0.000043 0.007187 -0.002822 0.001356 0.000680 0.000297 -0.000086 0.014218 -0.005631 0.002707 0.001358 0.000594 -0.000173 0.027589 -0.011039 0.005321 0.002669 0.001168 -0.000339 0.052699 -0.021597 0.010439 0.005243 0.002296 -0.000667 0.099087 -0.041869 0.020381 0.010245 0.004484 -0.001303 0.178199 -0.080648 0.039612 0.019987 0.008762 -0.002545 0.284938 -0.141917 0.071270 0.036069 0.015812 -0.004595 0.330928 -0.199887 0.103308 0.052887 0.023275 -0.006765 0.196610 -0.078078 0.036843 0.017970 0.007774 -0.002252 0.028767 0.421057 -0.349056 -0.199048 -0.089801 0.026211 -0.003088 0.605655 -0.656368 -0.412455 -0.191273 0.056149 0.001647 0.141158 0.271472 0.284722 0.148821 -0.044689 -0.001077 -0.019811 0.926037 1.133708 0.622024 -0.187752 0.000539 0.007822 0.173670 -0.374674 -0.324177 0.104023 -0.000275 -0.003845 -0.021993 -1.039688 -1.074593 0.372549 0.000098 0.001290 0.006070 -0.091375 0.737133 -0.378095 -0.000048 -0.000612 -0.002831 0.020125 0.693891 -0.406463 0.000011 0.000139 0.000603 -0.003597 0.029363 0.608352 -0.000004 -0.000054 -0.000235 0.001351 -0.006935 0.596153 * p-type functions 23 4 60414736. 8230854.0 1657480.6 417529.52 122583.79 40494.991 14758.870 5887.4150 2525.3016 1150.2125 551.02488 274.59985 140.58609 72.343928 38.501327 20.598712 10.845765 5.6872593 2.7468201 1.4989635 0.8273500 0.4565270 0.1900826 0.000014 -0.000007 -0.000003 0.000001 0.000047 -0.000024 -0.000012 0.000005 0.000136 -0.000070 -0.000035 0.000014 0.000368 -0.000190 -0.000095 0.000038 0.000981 -0.000509 -0.000254 0.000103 0.002639 -0.001375 -0.000687 0.000278 0.007146 -0.003748 -0.001875 0.000760 0.019270 -0.010223 -0.005131 0.002079 0.050863 -0.027463 -0.013836 0.005619 0.122453 -0.068248 -0.034673 0.014083 0.244111 -0.142071 -0.072917 0.029755 0.351847 -0.214057 -0.111372 0.045418 0.294561 -0.125953 -0.055117 0.021769 0.102091 0.251386 0.199583 -0.089783 0.005929 0.544337 0.457409 -0.206710 0.001586 0.305296 0.110854 -0.030661 -0.001011 0.045514 -0.543624 0.348471 0.000514 0.001941 -0.554996 0.393151 -0.000370 -0.000092 -0.123979 -0.198809 0.000288 0.000099 0.008028 -0.539530 -0.000165 -0.000125 -0.006341 -0.354309 0.000064 0.000036 0.001863 -0.136400 -0.000011 -0.000008 -0.000296 -0.015363 * d-type functions 15 3 17129.664 4453.1659 1601.7309 665.26822 301.16853 145.32736 73.035413 37.706699 19.502164 9.8922531 4.9397414 2.3245438 1.0531057 0.4413688 0.1662437 0.000152 -0.000079 0.000025 0.001038 -0.000541 0.000168 0.005483 -0.002882 0.000900 0.024209 -0.012797 0.003984 0.083586 -0.045001 0.014116 0.211595 -0.115458 0.036136 0.360180 -0.193015 0.060643 0.355048 -0.135871 0.037613 0.155725 0.193378 -0.080735 0.021343 0.494155 -0.194522 0.001051 0.379334 -0.107308 0.000036 0.087326 0.241362 0.000034 0.001750 0.472039 -0.000015 0.000880 0.384335 0.000004 -0.000219 0.140363 * f-type functions 10 1 1323.2654 442.37913 184.99816 86.046064 42.132399 21.345359 10.820075 5.3886113 2.5606799 1.0806275 0.000186 0.001798 0.010898 0.044672 0.128528 0.257165 0.350452 0.324090 0.176700 0.041402 ****************************************************************************** /Tl.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * TALLIUM: Tl * * =========== * * Reference state: * * The atomic ground state, Tl(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 81 * s-type functions 27 6 202322340 202599660 311559260 625575250 145472810 37733841. 10816442. 3342794.6 1091200.2 373126.67 133763.45 50138.728 19591.169 7964.2342 3351.7937 1456.3509 654.26556 274.73519 126.26532 51.889216 27.235744 11.391258 5.8286016 1.9124685 0.9204081 0.1973341 0.0721443 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000019 -0.000008 0.000004 0.000002 0.000001 -0.000000 0.000059 -0.000023 0.000011 0.000006 0.000003 -0.000001 0.000154 -0.000061 0.000029 0.000015 0.000006 -0.000002 0.000378 -0.000149 0.000071 0.000036 0.000016 -0.000005 0.000857 -0.000336 0.000162 0.000081 0.000036 -0.000011 0.001822 -0.000715 0.000344 0.000173 0.000077 -0.000024 0.003752 -0.001476 0.000710 0.000357 0.000158 -0.000050 0.007561 -0.002984 0.001436 0.000722 0.000320 -0.000101 0.014887 -0.005926 0.002854 0.001436 0.000636 -0.000201 0.028726 -0.011556 0.005580 0.002808 0.001245 -0.000394 0.054708 -0.022549 0.010916 0.005501 0.002439 -0.000772 0.102266 -0.043493 0.021222 0.010703 0.004745 -0.001503 0.182406 -0.083162 0.040910 0.020711 0.009194 -0.002911 0.288589 -0.144964 0.073061 0.037105 0.016477 -0.005219 0.328879 -0.199912 0.103338 0.053091 0.023659 -0.007498 0.187583 -0.064928 0.029284 0.013949 0.006071 -0.001913 0.025851 0.437045 -0.367393 -0.210734 -0.096411 0.030686 -0.002547 0.595315 -0.644432 -0.407720 -0.191721 0.061404 0.001342 0.132128 0.329926 0.346114 0.183426 -0.060151 -0.000918 -0.022033 0.888233 1.102815 0.616537 -0.203383 0.000470 0.008724 0.159582 -0.420352 -0.364305 0.127945 -0.000242 -0.004319 -0.018842 -1.014359 -1.080805 0.413451 0.000090 0.001512 0.005356 -0.090603 0.722590 -0.411596 -0.000044 -0.000715 -0.002483 0.018576 0.725434 -0.472132 0.000010 0.000167 0.000538 -0.003367 0.032029 0.692682 -0.000004 -0.000065 -0.000209 0.001258 -0.007497 0.542524 * p-type functions 23 5 58291947. 8264123.0 1690365.3 424726.89 123806.19 40665.653 14806.764 5892.5590 2526.1879 1151.5387 551.21142 274.32566 140.47882 72.605915 38.658712 20.617630 10.661808 5.5055026 2.5985549 1.2618990 0.5627363 0.1454531 0.0446884 0.000015 -0.000008 -0.000004 -0.000002 -0.000000 0.000049 -0.000025 -0.000013 -0.000005 -0.000001 0.000142 -0.000073 -0.000037 -0.000015 -0.000003 0.000387 -0.000200 -0.000100 -0.000041 -0.000009 0.001036 -0.000539 -0.000270 -0.000111 -0.000024 0.002780 -0.001452 -0.000729 -0.000300 -0.000065 0.007509 -0.003950 -0.001985 -0.000819 -0.000177 0.020244 -0.010771 -0.005430 -0.002240 -0.000482 0.053033 -0.028742 -0.014546 -0.006017 -0.001303 0.126763 -0.070909 -0.036191 -0.014966 -0.003215 0.250740 -0.146632 -0.075626 -0.031442 -0.006832 0.354613 -0.215815 -0.112714 -0.046768 -0.009979 0.286233 -0.114694 -0.048097 -0.019181 -0.004406 0.094375 0.271323 0.215505 0.099024 0.022362 0.005497 0.545485 0.462782 0.212863 0.045122 0.001081 0.290181 0.073116 0.011036 0.004523 -0.000661 0.039124 -0.594081 -0.394906 -0.096205 0.000264 0.000980 -0.522141 -0.373288 -0.078173 -0.000136 0.000071 -0.086765 0.357172 0.090215 0.000069 -0.000077 0.002081 0.653045 0.229654 -0.000020 -0.000008 -0.001273 0.247837 0.003935 0.000005 -0.000001 0.000243 0.010586 -0.537146 -0.000002 0.000000 -0.000071 -0.001177 -0.578066 * d-type functions 15 3 16081.381 4220.1581 1513.1209 640.35780 300.42141 150.37046 77.992852 41.314732 21.882602 11.372795 5.8559360 2.9260748 1.3535144 0.5773119 0.2203296 0.000178 -0.000093 0.000031 0.001222 -0.000642 0.000211 0.006433 -0.003405 0.001120 0.026368 -0.014056 0.004627 0.083572 -0.045327 0.014971 0.200554 -0.110261 0.036495 0.338959 -0.183276 0.060538 0.352828 -0.147866 0.045156 0.176401 0.141194 -0.066651 0.031024 0.457237 -0.188669 0.001521 0.413754 -0.152866 0.000180 0.130178 0.165812 0.000000 0.009063 0.473093 -0.000002 0.000321 0.431431 0.000000 -0.000055 0.155096 * f-type functions 10 1 1662.2083 484.85710 190.46172 86.394508 41.945751 21.263502 10.852911 5.4735966 2.6447503 1.1422553 0.000137 0.001746 0.011697 0.048739 0.138204 0.266684 0.350689 0.312424 0.163621 0.036313 ****************************************************************************** /Pb.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * LEAD: Pb * * ======== * * Reference state: * * The atomic ground state, Pb(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 82 * s-type functions 27 6 234992680 222814460 339219740 661849100 153427630 40151044. 11448208. 3483413.5 1123278.5 380127.09 135326.18 50509.879 19673.845 7974.8712 3352.6520 1459.5502 658.29504 282.03427 130.54573 54.944971 28.651790 11.942760 6.1563706 2.0214087 0.9954877 0.2324510 0.0873672 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000020 -0.000008 0.000004 0.000002 0.000001 -0.000000 0.000060 -0.000024 0.000012 0.000006 0.000003 -0.000001 0.000161 -0.000064 0.000031 0.000015 0.000007 -0.000002 0.000386 -0.000152 0.000073 0.000037 0.000017 -0.000006 0.000869 -0.000343 0.000165 0.000083 0.000037 -0.000013 0.001877 -0.000740 0.000356 0.000180 0.000081 -0.000027 0.003897 -0.001541 0.000742 0.000374 0.000168 -0.000056 0.007868 -0.003121 0.001504 0.000759 0.000340 -0.000114 0.015518 -0.006207 0.002994 0.001511 0.000678 -0.000228 0.029862 -0.012079 0.005842 0.002950 0.001324 -0.000445 0.056687 -0.023487 0.011391 0.005759 0.002586 -0.000868 0.105554 -0.045202 0.022092 0.011179 0.005018 -0.001685 0.187127 -0.085869 0.042347 0.021511 0.009670 -0.003247 0.291752 -0.148011 0.074741 0.038088 0.017127 -0.005754 0.325096 -0.198012 0.102641 0.052918 0.023883 -0.008026 0.179451 -0.055320 0.023034 0.010591 0.004605 -0.001537 0.023791 0.437469 -0.368138 -0.212004 -0.098250 0.033184 -0.001847 0.588093 -0.640793 -0.407202 -0.194071 0.065932 0.000899 0.133268 0.303417 0.319921 0.171956 -0.059809 -0.000593 -0.018923 0.904990 1.122526 0.635852 -0.223080 0.000299 0.007671 0.170879 -0.380580 -0.340717 0.128101 -0.000153 -0.003871 -0.021454 -1.039291 -1.119025 0.455937 0.000059 0.001396 0.006329 -0.098660 0.713337 -0.438930 -0.000030 -0.000690 -0.003073 0.021778 0.738578 -0.522559 0.000007 0.000168 0.000701 -0.004080 0.033798 0.717153 -0.000003 -0.000064 -0.000265 0.001484 -0.007289 0.547553 * p-type functions 23 5 58513559. 8287918.5 1694252.3 425394.73 123910.25 40684.536 14808.510 5892.8396 2526.3830 1151.5518 551.16897 274.27899 140.44470 72.545970 38.664235 20.608668 10.667929 5.5198214 2.5679298 1.2440634 0.5657088 0.1727680 0.0576683 0.000016 -0.000008 -0.000004 -0.000002 -0.000000 0.000052 -0.000027 -0.000013 -0.000006 -0.000001 0.000150 -0.000078 -0.000039 -0.000016 -0.000004 0.000409 -0.000213 -0.000107 -0.000045 -0.000011 0.001096 -0.000571 -0.000287 -0.000121 -0.000030 0.002934 -0.001537 -0.000774 -0.000325 -0.000082 0.007902 -0.004169 -0.002104 -0.000884 -0.000222 0.021223 -0.011327 -0.005734 -0.002407 -0.000603 0.055337 -0.030095 -0.015300 -0.006446 -0.001624 0.131331 -0.073759 -0.037814 -0.015912 -0.003984 0.256927 -0.150889 -0.078209 -0.033135 -0.008374 0.356470 -0.217116 -0.113766 -0.047977 -0.011948 0.278638 -0.102546 -0.040457 -0.016297 -0.004339 0.087242 0.293839 0.234413 0.110251 0.028801 0.004412 0.544120 0.464307 0.216627 0.053862 0.001015 0.271966 0.036192 -0.007680 -0.000262 -0.000632 0.033648 -0.616574 -0.426382 -0.120316 0.000250 0.000961 -0.496612 -0.349724 -0.086414 -0.000125 -0.000048 -0.074143 0.430551 0.136062 0.000068 -0.000034 0.002983 0.635848 0.265486 -0.000023 -0.000019 -0.001416 0.197874 -0.021879 0.000006 0.000003 0.000335 0.007632 -0.594359 -0.000002 -0.000001 -0.000094 -0.000321 -0.511444 * d-type functions 15 3 16085.869 4193.3524 1504.4436 638.47001 300.13277 150.55759 78.122687 41.359848 21.886127 11.382111 5.8721267 2.9223768 1.3859686 0.6133703 0.2433394 0.000191 0.000101 0.000035 0.001321 0.000699 0.000240 0.006880 0.003668 0.001263 0.027905 0.014981 0.005153 0.087407 0.047782 0.016534 0.206821 0.114463 0.039583 0.344616 0.187214 0.064817 0.348457 0.140779 0.043788 0.166552 -0.161538 -0.077841 0.027415 -0.467750 -0.204590 0.001336 -0.400285 -0.145525 0.000120 -0.115899 0.198909 0.000011 -0.006408 0.483001 -0.000007 -0.000605 0.406556 0.000002 0.000153 0.128073 * f-type functions 10 1 1293.0021 443.41623 189.94925 91.874226 47.213791 25.138176 13.351898 6.8580381 3.3099138 1.4143033 0.000232 0.002102 0.011730 0.043281 0.115623 0.227785 0.328039 0.338753 0.206061 0.051032 ****************************************************************************** /Bi.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * BISMUTH: Bi * * =========== * * Reference state: * * The atomic ground state, Bi(4S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 83 * s-type functions 27 6 240628580 228096390 344628210 674502230 155694790 40651160. 11560254. 3512755.2 1128014.0 380969.30 135379.05 50527.834 19697.323 7979.0262 3349.7459 1457.4575 658.41402 284.09184 131.78503 54.629074 28.745817 12.110242 6.3011136 2.1494104 1.0677106 0.2671410 0.1020699 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000021 -0.000008 0.000004 0.000002 0.000001 -0.000000 0.000064 -0.000025 0.000012 0.000006 0.000003 -0.000001 0.000170 -0.000067 0.000032 0.000017 0.000008 -0.000003 0.000408 -0.000162 0.000078 0.000039 0.000018 -0.000006 0.000917 -0.000363 0.000175 0.000089 0.000040 -0.000014 0.001973 -0.000782 0.000377 0.000191 0.000087 -0.000030 0.004095 -0.001627 0.000785 0.000397 0.000180 -0.000063 0.008264 -0.003295 0.001591 0.000805 0.000366 -0.000128 0.016238 -0.006529 0.003154 0.001597 0.000725 -0.000255 0.031155 -0.012672 0.006140 0.003110 0.001412 -0.000496 0.058730 -0.024477 0.011890 0.006031 0.002740 -0.000962 0.108750 -0.046873 0.022960 0.011654 0.005296 -0.001860 0.191703 -0.088629 0.043776 0.022313 0.010152 -0.003564 0.295480 -0.151173 0.076599 0.039159 0.017828 -0.006263 0.321853 -0.197046 0.102110 0.052851 0.024136 -0.008481 0.170623 -0.041004 0.014529 0.005910 0.002516 -0.000872 0.021285 0.452274 -0.386150 -0.223524 -0.105022 0.037109 -0.001484 0.576741 -0.626548 -0.401176 -0.193693 0.068839 0.000691 0.124758 0.362590 0.385433 0.209890 -0.076404 -0.000474 -0.021044 0.867919 1.087170 0.627684 -0.231009 0.000245 0.008639 0.155072 -0.442339 -0.398930 0.157931 -0.000128 -0.004463 -0.019568 -1.000781 -1.109885 0.478040 0.000050 0.001668 0.005829 -0.095104 0.726677 -0.473634 -0.000026 -0.000827 -0.002827 0.019966 0.745640 -0.563557 0.000006 0.000207 0.000659 -0.003815 0.034151 0.742802 -0.000002 -0.000076 -0.000240 0.001346 -0.006740 0.549655 * p-type functions 23 5 58730496. 8314476.0 1697618.8 426053.30 124030.12 40689.092 14811.776 5893.1265 2526.2925 1151.7227 551.07472 274.24988 140.46722 72.494510 38.653022 20.583442 10.692111 5.5586880 2.5810616 1.2386791 0.5549567 0.1959924 0.0693458 0.000017 -0.000009 -0.000004 -0.000002 0.000000 0.000055 -0.000029 -0.000014 -0.000006 0.000002 0.000159 -0.000083 -0.000042 -0.000018 0.000005 0.000433 -0.000226 -0.000114 -0.000049 0.000013 0.001159 -0.000605 -0.000306 -0.000131 0.000036 0.003095 -0.001625 -0.000822 -0.000351 0.000097 0.008308 -0.004394 -0.002227 -0.000953 0.000264 0.022247 -0.011910 -0.006054 -0.002586 0.000715 0.057690 -0.031482 -0.016077 -0.006894 0.001913 0.135950 -0.076658 -0.039472 -0.016897 0.004668 0.263113 -0.155160 -0.080822 -0.034864 0.009702 0.357703 -0.217913 -0.114514 -0.049082 0.013503 0.270889 -0.089819 -0.032370 -0.013015 0.003796 0.080591 0.316106 0.253703 0.121868 -0.034906 0.003457 0.541406 0.463694 0.219556 -0.060579 0.000968 0.253833 -0.001403 -0.028373 0.006982 -0.000616 0.028653 -0.633819 -0.454328 0.140868 0.000244 0.001050 -0.470432 -0.325914 0.089732 -0.000118 -0.000177 -0.064916 0.490757 -0.180380 0.000065 0.000018 0.002967 0.626763 -0.290835 -0.000024 -0.000036 -0.001369 0.152843 0.059814 0.000008 0.000010 0.000400 0.003403 0.630790 -0.000002 -0.000003 -0.000110 0.000325 0.458595 * d-type functions 15 3 16038.922 4162.7671 1493.2680 636.17893 300.19669 150.71473 78.150152 41.403834 21.913244 11.392226 5.8708730 2.9079721 1.3928501 0.6322008 0.2574746 0.000205 0.000109 0.000039 0.001428 0.000760 0.000271 0.007379 0.003961 0.001419 0.029444 0.015917 0.005691 0.091135 0.050207 0.018081 0.213784 0.119073 0.042792 0.350013 0.190939 0.068793 0.342637 0.132474 0.041592 0.157321 -0.181112 -0.089407 0.024216 -0.478906 -0.219999 0.001190 -0.385798 -0.135277 0.000052 -0.101509 0.239773 0.000029 -0.004294 0.496459 -0.000015 -0.000643 0.372596 0.000005 0.000187 0.100765 * f-type functions 10 1 1293.1490 442.45050 189.92104 91.584137 47.062874 25.131198 13.357806 6.9337984 3.4247290 1.5159795 0.000256 0.002300 0.012746 0.046948 0.122697 0.236857 0.332357 0.326770 0.191566 0.047221 ****************************************************************************** /Po.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * POLONIUM: Po * * ============ * * Reference state: * * The atomic ground state, Po(3P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 84 * s-type functions 27 6 303825700 279565760 421176740 807365450 181116870 45526749. 12517696. 3707411.2 1167918.5 389538.30 136676.35 50455.141 19602.527 7971.0239 3373.8125 1480.2229 672.43376 293.33007 136.54197 57.353962 30.110985 12.713100 6.6407521 2.3100669 1.1662976 0.2997868 0.1159634 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000020 -0.000008 0.000004 0.000002 0.000001 -0.000000 0.000060 -0.000024 0.000012 0.000006 0.000003 -0.000001 0.000163 -0.000065 0.000031 0.000016 0.000007 -0.000003 0.000403 -0.000161 0.000078 0.000039 0.000018 -0.000007 0.000929 -0.000370 0.000179 0.000091 0.000042 -0.000015 0.002027 -0.000808 0.000390 0.000198 0.000091 -0.000033 0.004247 -0.001696 0.000819 0.000416 0.000191 -0.000070 0.008595 -0.003445 0.001665 0.000845 0.000389 -0.000142 0.016923 -0.006838 0.003309 0.001681 0.000772 -0.000282 0.032666 -0.013360 0.006483 0.003294 0.001514 -0.000552 0.061445 -0.025755 0.012534 0.006377 0.002932 -0.001070 0.112395 -0.048792 0.023942 0.012193 0.005606 -0.002046 0.194713 -0.090668 0.044885 0.022951 0.010567 -0.003857 0.294481 -0.151829 0.077078 0.039537 0.018210 -0.006648 0.316727 -0.193806 0.100575 0.052203 0.024132 -0.008817 0.166965 -0.036117 0.011132 0.004086 0.001660 -0.000585 0.020824 0.449564 -0.384100 -0.223265 -0.106117 0.038968 -0.001232 0.574295 -0.625862 -0.401795 -0.196559 0.072694 0.000538 0.126578 0.342045 0.364716 0.201782 -0.076593 -0.000363 -0.019600 0.879586 1.104497 0.644913 -0.246881 0.000185 0.008186 0.163870 -0.409362 -0.375962 0.154801 -0.000096 -0.004297 -0.021111 -1.022188 -1.153013 0.520441 0.000039 0.001653 0.006517 -0.102108 0.692890 -0.479179 -0.000020 -0.000825 -0.003181 0.020927 0.786782 -0.621527 0.000005 0.000205 0.000737 -0.003878 0.037342 0.777393 -0.000002 -0.000075 -0.000265 0.001352 -0.007177 0.538241 * p-type functions 23 5 58771546. 8337377.7 1703969.0 426383.62 124017.20 40735.342 14808.201 5891.4147 2527.1432 1151.6893 550.83106 274.24247 140.53069 72.403607 38.646565 20.596185 10.716990 5.5922886 2.6258951 1.2496708 0.5333552 0.2073284 0.0738376 0.000018 -0.000009 -0.000005 -0.000002 0.000001 0.000058 -0.000030 -0.000015 -0.000007 0.000002 0.000169 -0.000088 -0.000044 -0.000019 0.000006 0.000460 -0.000240 -0.000122 -0.000053 0.000016 0.001223 -0.000640 -0.000325 -0.000141 0.000042 0.003260 -0.001717 -0.000872 -0.000378 0.000112 0.008746 -0.004639 -0.002361 -0.001026 0.000304 0.023286 -0.012505 -0.006383 -0.002771 0.000819 0.060088 -0.032900 -0.016875 -0.007354 0.002179 0.140754 -0.079688 -0.041212 -0.017932 0.005296 0.269172 -0.159351 -0.083404 -0.036577 0.010862 0.358333 -0.218267 -0.115018 -0.050075 0.014746 0.263079 -0.076342 -0.023627 -0.009210 0.002843 0.074387 0.338170 0.273226 0.133699 -0.040737 0.002540 0.535930 0.460240 0.221167 -0.065602 0.000974 0.236676 -0.038647 -0.050565 0.015143 -0.000626 0.024695 -0.649843 -0.480944 0.158995 0.000254 0.000971 -0.442590 -0.300835 0.089155 -0.000118 -0.000221 -0.056441 0.538790 -0.220801 0.000063 0.000026 0.001971 0.619703 -0.308417 -0.000024 -0.000037 -0.000963 0.118509 0.129902 0.000009 0.000013 0.000347 -0.000809 0.641819 -0.000003 -0.000003 -0.000079 0.001411 0.409310 * d-type functions 15 3 15052.151 3920.4730 1412.3766 601.32139 282.89619 142.61242 75.105906 40.961628 22.612538 12.214974 6.5198907 3.3539380 1.6411025 0.7562755 0.3088818 0.000242 0.000130 0.000048 0.001682 0.000902 0.000333 0.008633 0.004666 0.001729 0.034340 0.018716 0.006939 0.104242 0.057922 0.021585 0.230757 0.129410 0.048225 0.348617 0.189582 0.070446 0.315242 0.113823 0.035727 0.146332 -0.172519 -0.089074 0.027201 -0.447761 -0.213260 0.001074 -0.394763 -0.158914 0.000329 -0.125769 0.192358 -0.000087 -0.008769 0.494938 0.000032 -0.000455 0.404576 -0.000008 0.000144 0.112935 * f-type functions 10 1 1259.4186 444.54231 189.97698 91.459634 47.073097 25.139700 13.361140 6.9399797 3.4346690 1.5357901 0.000285 0.002469 0.013894 0.050316 0.129806 0.246022 0.337791 0.320384 0.175885 0.038567 ****************************************************************************** /At.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ASTATINE: At * * ============ * * Reference state: * * The atomic ground state, At(2P) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 85 * s-type functions 27 6 374148340 336903160 484125500 897218730 198647800 48611909. 13058480. 3800514.0 1186410.5 392484.80 137184.48 50505.962 19565.763 7954.1328 3370.6250 1482.1482 674.92787 298.58232 139.89204 59.474906 31.239587 13.498944 7.0056646 2.4258219 1.2592656 0.3287592 0.1267630 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000019 -0.000008 0.000004 0.000002 0.000001 -0.000000 0.000061 -0.000024 0.000012 0.000006 0.000003 -0.000001 0.000165 -0.000066 0.000032 0.000016 0.000008 -0.000003 0.000409 -0.000164 0.000079 0.000040 0.000019 -0.000007 0.000964 -0.000386 0.000187 0.000095 0.000044 -0.000017 0.002121 -0.000850 0.000411 0.000209 0.000097 -0.000037 0.004448 -0.001785 0.000864 0.000440 0.000204 -0.000077 0.008997 -0.003625 0.001755 0.000894 0.000415 -0.000156 0.017717 -0.007196 0.003488 0.001777 0.000826 -0.000311 0.034010 -0.013989 0.006799 0.003465 0.001610 -0.000606 0.063867 -0.026925 0.013126 0.006699 0.003114 -0.001172 0.116149 -0.050776 0.024959 0.012752 0.005930 -0.002233 0.199097 -0.093388 0.046336 0.023765 0.011063 -0.004166 0.296748 -0.154372 0.078534 0.040428 0.018839 -0.007095 0.312397 -0.191290 0.099414 0.051730 0.024167 -0.009109 0.159376 -0.024424 0.003422 -0.000080 -0.000256 0.000124 0.018761 0.454496 -0.390394 -0.228237 -0.109907 0.041641 -0.000717 0.564620 -0.617833 -0.397964 -0.196806 0.075143 0.000218 0.124720 0.342744 0.364244 0.203260 -0.079748 -0.000142 -0.018563 0.875468 1.110529 0.659310 -0.260793 0.000061 0.007826 0.167167 -0.377428 -0.356435 0.151591 -0.000025 -0.003997 -0.018100 -1.050029 -1.191713 0.558055 0.000010 0.001582 0.005826 -0.110620 0.677184 -0.496486 -0.000005 -0.000814 -0.002941 0.024416 0.803370 -0.655179 0.000001 0.000195 0.000655 -0.004317 0.040459 0.825194 -0.000000 -0.000070 -0.000230 0.001483 -0.007850 0.510309 * p-type functions 23 5 59841748. 8362516.2 1698039.8 426876.15 124330.22 40717.501 14805.256 5890.3715 2527.0066 1151.8135 551.01256 274.02856 140.24469 72.321707 38.604492 20.568223 10.749893 5.6311137 2.6656138 1.2704067 0.5223676 0.2151501 0.0789061 0.000019 -0.000010 -0.000005 -0.000002 0.000001 0.000062 -0.000032 -0.000017 -0.000007 0.000002 0.000179 -0.000093 -0.000048 -0.000021 0.000007 0.000484 -0.000253 -0.000129 -0.000057 0.000018 0.001292 -0.000678 -0.000345 -0.000152 0.000048 0.003441 -0.001816 -0.000926 -0.000408 0.000128 0.009187 -0.004886 -0.002497 -0.001102 0.000345 0.024377 -0.013130 -0.006728 -0.002966 0.000928 0.062583 -0.034385 -0.017715 -0.007842 0.002458 0.145400 -0.082627 -0.042909 -0.018958 0.005932 0.275100 -0.163537 -0.086017 -0.038324 0.012033 0.359785 -0.218722 -0.115468 -0.050998 0.015931 0.254598 -0.061855 -0.014186 -0.004970 0.001577 0.067812 0.359959 0.293072 0.146057 -0.046917 0.002105 0.529790 0.454774 0.221229 -0.069926 0.000785 0.219279 -0.076955 -0.073979 0.024731 -0.000526 0.020962 -0.661682 -0.506257 0.176701 0.000206 0.000967 -0.416027 -0.270997 0.085605 -0.000093 -0.000272 -0.049136 0.582333 -0.262884 0.000049 0.000040 0.001396 0.600492 -0.314166 -0.000018 -0.000039 -0.000683 0.095385 0.205782 0.000008 0.000017 0.000299 -0.002834 0.641054 -0.000002 -0.000003 -0.000055 0.002017 0.354900 * d-type functions 15 3 14832.407 3907.8700 1411.2105 600.80044 282.92304 142.57268 75.076715 40.964885 22.655401 12.231504 6.5287509 3.3725397 1.6422812 0.7585545 0.3126299 0.000262 0.000141 0.000054 0.001788 0.000965 0.000368 0.009156 0.004981 0.001903 0.036142 0.019835 0.007586 0.108759 0.060861 0.023391 0.238045 0.134329 0.051647 0.352592 0.192035 0.073473 0.308551 0.104320 0.032331 0.137629 -0.190442 -0.100689 0.024508 -0.458338 -0.226252 0.000749 -0.380064 -0.150486 0.000344 -0.112282 0.230196 -0.000106 -0.007196 0.518876 0.000040 -0.000195 0.369326 -0.000009 0.000106 0.085011 * f-type functions 10 1 1320.4374 443.50317 189.28527 91.264573 46.896839 25.042136 13.390283 7.0365352 3.5328137 1.6070145 0.000297 0.002745 0.015071 0.054035 0.138362 0.254583 0.337609 0.309545 0.164658 0.034392 ****************************************************************************** /Rn.ANO-DK3.Tsuchiya.27s23p15d10f.6s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * RADON: Rn * * ========= * * Reference state: * * The atomic ground state, Rn(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 86 * s-type functions 27 6 383094540 377430150 572823930 102239560 210977730 49758039. 13264302. 3852943.2 1195981.1 393615.16 137294.34 50442.862 19488.573 7918.9237 3360.3232 1478.0885 673.56917 300.98021 141.63104 60.475585 31.713839 13.451924 7.1127543 2.5331097 1.3035851 0.3705955 0.1470243 0.000005 -0.000002 0.000001 0.000000 0.000000 -0.000000 0.000018 -0.000007 0.000004 0.000002 0.000001 -0.000000 0.000058 -0.000023 0.000011 0.000006 0.000003 -0.000001 0.000168 -0.000068 0.000033 0.000017 0.000008 -0.000003 0.000436 -0.000176 0.000085 0.000044 0.000020 -0.000008 0.001021 -0.000411 0.000199 0.000102 0.000048 -0.000018 0.002223 -0.000895 0.000434 0.000221 0.000104 -0.000040 0.004660 -0.001880 0.000911 0.000465 0.000218 -0.000084 0.009449 -0.003826 0.001855 0.000948 0.000445 -0.000172 0.018549 -0.007574 0.003676 0.001879 0.000883 -0.000341 0.035444 -0.014662 0.007137 0.003648 0.001714 -0.000662 0.066414 -0.028166 0.013753 0.007041 0.003309 -0.001278 0.120186 -0.052911 0.026059 0.013352 0.006277 -0.002424 0.203647 -0.096258 0.047850 0.024628 0.011589 -0.004477 0.299267 -0.157066 0.080125 0.041354 0.019479 -0.007524 0.308428 -0.188964 0.098186 0.051320 0.024238 -0.009377 0.150723 -0.009394 -0.006224 -0.005637 -0.002935 0.001180 0.016501 0.466000 -0.404753 -0.237449 -0.115676 0.044949 -0.000397 0.551557 -0.604214 -0.392845 -0.196729 0.077169 0.000038 0.117015 0.375773 0.404434 0.228747 -0.092323 -0.000024 -0.017015 0.860968 1.091163 0.657258 -0.267054 -0.000001 0.007252 0.158001 -0.443749 -0.424831 0.186266 0.000008 -0.003922 -0.021573 -1.002304 -1.171265 0.570386 -0.000004 0.001572 0.006831 -0.101429 0.743720 -0.565797 0.000002 -0.000812 -0.003455 0.021240 0.767794 -0.656095 -0.000001 0.000211 0.000845 -0.004051 0.034369 0.824645 0.000000 -0.000073 -0.000287 0.001351 -0.005407 0.537737 * p-type functions 23 5 58284769. 8359059.0 1711693.3 428905.30 124366.87 40703.208 14798.949 5889.5427 2526.7687 1152.0800 550.86762 273.78326 139.99795 72.021978 38.497829 20.568014 10.836951 5.7335531 2.7293647 1.3042112 0.5156831 0.2185882 0.0835623 0.000020 -0.000010 -0.000005 -0.000002 0.000001 0.000065 -0.000034 -0.000017 -0.000008 0.000003 0.000189 -0.000099 -0.000050 -0.000023 0.000007 0.000512 -0.000269 -0.000137 -0.000061 0.000020 0.001366 -0.000719 -0.000368 -0.000165 0.000054 0.003627 -0.001919 -0.000983 -0.000440 0.000143 0.009649 -0.005145 -0.002640 -0.001183 0.000385 0.025505 -0.013780 -0.007090 -0.003174 0.001033 0.065119 -0.035894 -0.018571 -0.008347 0.002720 0.150165 -0.085679 -0.044685 -0.020051 0.006530 0.281186 -0.167746 -0.088636 -0.040105 0.013082 0.360284 -0.218670 -0.115673 -0.051853 0.016885 0.246354 -0.046006 -0.003545 0.000073 -0.000127 0.061691 0.382907 0.314308 0.159381 -0.053064 0.001468 0.519611 0.445028 0.219169 -0.072566 0.000732 0.202297 -0.113919 -0.097910 0.035127 -0.000496 0.018005 -0.663909 -0.524389 0.189954 0.000192 0.000994 -0.395211 -0.246597 0.082204 -0.000082 -0.000314 -0.046083 0.615459 -0.300802 0.000043 0.000052 0.001657 0.584687 -0.312567 -0.000016 -0.000041 -0.000740 0.078420 0.289836 0.000007 0.000018 0.000336 -0.005384 0.628246 -0.000002 -0.000005 -0.000086 0.001657 0.296521 * d-type functions 15 3 11985.537 3327.2140 1284.9125 578.11528 279.89145 143.34261 75.989159 41.263308 22.443035 12.023139 6.4285778 3.3483726 1.6868048 0.8108441 0.3443311 0.000385 0.000209 0.000082 0.002392 0.001300 0.000509 0.010631 0.005827 0.002291 0.038563 0.021314 0.008375 0.111964 0.063135 0.024978 0.239331 0.135777 0.053602 0.354206 0.193796 0.076347 0.309335 0.097598 0.029129 0.130884 -0.218244 -0.116910 0.019542 -0.472241 -0.242329 0.000977 -0.354565 -0.126859 0.000049 -0.095604 0.262672 0.000017 -0.005402 0.507447 -0.000009 -0.000295 0.346116 0.000004 0.000146 0.080561 * f-type functions 10 1 1247.1719 430.85474 188.02375 91.574864 47.041485 25.009938 13.363832 7.0932945 3.6330615 1.6982621 0.000363 0.003097 0.016135 0.057017 0.146193 0.265170 0.339662 0.296204 0.152211 0.031348 ****************************************************************************** /Fr.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * FRANCIUM: Fr * * ============ * * Reference state: * * The atomic ground state, Fr(2S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 87 * s-type functions 35 7 322444690 310476820 485905020 100547990 250737870 726985140 241703500 86668624. 30891912. 10730469. 3719788.8 1313793.1 479901.07 184669.20 75418.635 32773.337 15098.341 7258.0686 3580.0878 1804.2970 923.29949 470.77519 242.61042 127.81797 70.357003 39.281200 21.527158 12.221831 6.7169442 3.2175919 1.6296599 0.5982717 0.2959617 0.1168878 0.0226604 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000014 -0.000006 0.000003 0.000001 -0.000001 0.000000 -0.000000 0.000035 -0.000014 0.000007 0.000004 -0.000002 0.000001 -0.000000 0.000079 -0.000032 0.000016 0.000008 -0.000004 0.000002 -0.000000 0.000160 -0.000065 0.000031 0.000016 -0.000008 0.000003 -0.000001 0.000295 -0.000120 0.000058 0.000030 -0.000014 0.000006 -0.000001 0.000559 -0.000227 0.000110 0.000056 -0.000027 0.000011 -0.000003 0.001120 -0.000453 0.000220 0.000113 -0.000053 0.000022 -0.000005 0.002248 -0.000910 0.000442 0.000226 -0.000107 0.000043 -0.000011 0.004400 -0.001785 0.000866 0.000444 -0.000210 0.000085 -0.000021 0.008405 -0.003421 0.001661 0.000851 -0.000404 0.000163 -0.000041 0.015484 -0.006344 0.003084 0.001580 -0.000750 0.000303 -0.000075 0.027327 -0.011319 0.005512 0.002825 -0.001341 0.000542 -0.000134 0.046439 -0.019577 0.009563 0.004907 -0.002330 0.000941 -0.000234 0.075676 -0.032756 0.016072 0.008253 -0.003919 0.001582 -0.000393 0.118679 -0.053518 0.026454 0.013618 -0.006473 0.002618 -0.000648 0.178988 -0.085728 0.042836 0.022089 -0.010496 0.004235 -0.001053 0.244570 -0.128786 0.065531 0.034001 -0.016205 0.006565 -0.001622 0.266214 -0.156960 0.081687 0.042514 -0.020226 0.008143 -0.002038 0.188264 -0.098162 0.049069 0.025463 -0.012205 0.005007 -0.001201 0.057380 0.169034 -0.133939 -0.077716 0.038283 -0.015738 0.003811 0.002066 0.502270 -0.469735 -0.284286 0.140469 -0.056897 0.014365 0.001087 0.395023 -0.466244 -0.309207 0.158870 -0.066140 0.015870 -0.000872 0.085959 0.254987 0.249705 -0.142961 0.062034 -0.014190 0.000588 0.007464 0.777725 0.966336 -0.576242 0.240939 -0.062665 -0.000424 -0.001946 0.348913 0.405483 -0.250713 0.116444 -0.024501 0.000277 0.001111 0.023186 -0.807665 0.734890 -0.357751 0.083086 -0.000133 -0.000668 0.006017 -0.736561 1.019662 -0.518168 0.142875 0.000057 0.000291 -0.001872 -0.090052 -0.542588 0.376499 -0.114679 -0.000026 -0.000118 0.000636 0.005291 -0.990885 0.943326 -0.246965 0.000010 0.000050 -0.000295 -0.002089 -0.112548 -0.242964 0.046393 -0.000006 -0.000028 0.000164 0.001073 0.022711 -0.937967 0.465893 0.000002 0.000007 -0.000041 -0.000247 -0.004773 -0.194199 0.105649 -0.000000 -0.000001 0.000006 0.000034 0.000599 0.002524 -1.121082 * p-type functions 26 5 461441260 67302690. 14438281. 3646378.7 1040617.9 328686.63 114929.57 43433.880 17540.764 7555.5018 3444.9559 1650.6219 826.42974 427.96450 227.69364 123.23539 66.817859 36.889916 20.160121 10.765118 5.7455211 2.8207962 1.3773655 0.5557928 0.2479366 0.1007132 0.000005 -0.000003 -0.000001 -0.000001 0.000000 0.000015 -0.000008 -0.000004 -0.000002 0.000001 0.000039 -0.000020 -0.000010 -0.000005 0.000002 0.000099 -0.000052 -0.000027 -0.000012 0.000004 0.000242 -0.000127 -0.000065 -0.000029 0.000010 0.000572 -0.000301 -0.000154 -0.000070 0.000025 0.001330 -0.000702 -0.000360 -0.000163 0.000058 0.003165 -0.001678 -0.000862 -0.000392 0.000138 0.007613 -0.004065 -0.002093 -0.000949 0.000335 0.018339 -0.009891 -0.005105 -0.002323 0.000820 0.043643 -0.023929 -0.012399 -0.005629 0.001989 0.097679 -0.054929 -0.028653 -0.013081 0.004621 0.191820 -0.111945 -0.058928 -0.026821 0.009484 0.300709 -0.183040 -0.097596 -0.044910 0.015879 0.318810 -0.182576 -0.094619 -0.042482 0.015021 0.183339 0.037360 0.051190 0.026213 -0.009580 0.039595 0.420890 0.350235 0.181270 -0.065373 0.001324 0.474157 0.399396 0.196530 -0.070884 0.000155 0.172154 -0.173156 -0.135874 0.053376 -0.000184 0.014601 -0.664981 -0.542731 0.213777 0.000040 0.000833 -0.362228 -0.208681 0.074552 -0.000013 -0.000311 -0.040027 0.627109 -0.342270 0.000012 0.000048 0.000626 0.571707 -0.333020 -0.000003 -0.000039 -0.000372 0.078211 0.331631 0.000002 0.000018 0.000190 -0.006390 0.646527 -0.000000 -0.000005 -0.000048 0.001753 0.243046 * d-type functions 18 3 39623.203 9978.8161 3489.0328 1437.8227 659.27843 326.22799 169.82040 90.903907 49.770581 27.491861 15.141529 8.4717864 4.8163897 2.8572907 1.7389284 1.0130047 0.5407039 0.2519424 0.000066 -0.000036 0.000014 0.000415 -0.000227 0.000091 0.002068 -0.001131 0.000455 0.008879 -0.004893 0.001974 0.031536 -0.017506 0.007061 0.090350 -0.051076 0.020723 0.202583 -0.115725 0.046939 0.328217 -0.184015 0.074643 0.334431 -0.144508 0.053015 0.177223 0.116139 -0.071953 0.039409 0.403272 -0.212702 0.002594 0.405869 -0.200537 0.000427 0.178104 0.052522 -0.000102 0.035220 0.288165 0.000054 0.004247 0.375360 -0.000020 -0.000030 0.311427 0.000008 -0.000031 0.130312 -0.000001 -0.000039 0.017488 * f-type functions 13 1 1850.8172 624.32203 264.61067 126.37520 64.371980 34.314689 18.730220 10.317612 5.5081267 4.4668327 3.3759831 1.7493609 0.8167647 -0.000159 -0.001474 -0.008651 -0.035014 -0.100351 -0.208486 -0.303516 -0.318930 -0.276410 0.097591 -0.126119 -0.021333 -0.001192 ****************************************************************************** /Ra.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * RADIUM: Ra * * ========== * * Reference state: * * The atomic ground state, Ra(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 88 * s-type functions 35 7 322444690 310476820 485905020 100547990 250737870 726985140 241703500 86668624. 30891912. 10730469. 3719788.8 1313761.0 479904.00 184669.20 75418.635 32773.337 15098.341 7258.0908 3580.1424 1804.2970 923.30442 470.79316 242.61351 127.76994 70.384491 39.219871 21.292988 12.221818 6.7171019 3.2145788 1.6484713 0.6448675 0.2978218 0.0940095 0.0294444 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000005 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000015 -0.000006 0.000003 0.000002 -0.000001 0.000000 -0.000000 0.000038 -0.000016 0.000008 0.000004 -0.000002 0.000001 -0.000000 0.000085 -0.000035 0.000017 0.000009 -0.000004 0.000002 -0.000000 0.000171 -0.000070 0.000034 0.000017 -0.000008 0.000003 -0.000001 0.000315 -0.000128 0.000062 0.000032 -0.000015 0.000006 -0.000002 0.000595 -0.000242 0.000118 0.000060 -0.000029 0.000012 -0.000004 0.001187 -0.000483 0.000235 0.000121 -0.000058 0.000024 -0.000007 0.002376 -0.000967 0.000470 0.000241 -0.000116 0.000049 -0.000014 0.004635 -0.001890 0.000918 0.000472 -0.000226 0.000095 -0.000028 0.008823 -0.003610 0.001755 0.000902 -0.000432 0.000182 -0.000054 0.016196 -0.006672 0.003248 0.001669 -0.000800 0.000337 -0.000099 0.028473 -0.011860 0.005784 0.002974 -0.001426 0.000600 -0.000177 0.048181 -0.020433 0.009996 0.005144 -0.002468 0.001038 -0.000306 0.078137 -0.034037 0.016728 0.008615 -0.004131 0.001737 -0.000513 0.121829 -0.055319 0.027394 0.014145 -0.006793 0.002862 -0.000842 0.182373 -0.088009 0.044060 0.022785 -0.010932 0.004593 -0.001360 0.246564 -0.130828 0.066714 0.034733 -0.016732 0.007064 -0.002071 0.264111 -0.156175 0.081363 0.042436 -0.020369 0.008530 -0.002547 0.181892 -0.089505 0.043787 0.022717 -0.011044 0.004753 -0.001334 0.052980 0.187456 -0.148975 -0.086931 0.043380 -0.018622 0.005345 0.001679 0.509583 -0.483412 -0.294227 0.146773 -0.061822 0.018631 0.000968 0.378934 -0.445987 -0.298835 0.156273 -0.068224 0.019312 -0.000770 0.076010 0.303977 0.301087 -0.176006 0.080014 -0.021852 0.000504 0.006625 0.777753 0.983193 -0.592228 0.257200 -0.080159 -0.000367 -0.001982 0.318138 0.335158 -0.214107 0.108765 -0.025495 0.000246 0.001133 0.013966 -0.861133 0.824761 -0.427726 0.118175 -0.000117 -0.000660 0.006712 -0.686556 0.968629 -0.511580 0.172166 0.000051 0.000294 -0.002253 -0.073538 -0.659189 0.477921 -0.175928 -0.000024 -0.000123 0.000816 0.004123 -0.921055 0.979897 -0.308202 0.000009 0.000048 -0.000327 -0.001417 -0.087388 -0.413186 0.121831 -0.000004 -0.000022 0.000150 0.000608 0.010833 -0.956195 0.663364 0.000001 0.000006 -0.000039 -0.000135 -0.002244 -0.086970 -0.148418 -0.000000 -0.000002 0.000010 0.000035 0.000540 0.008473 -1.039883 * p-type functions 26 5 512672760 71882190. 14487878. 3657464.5 1043618.3 331126.39 115451.76 43364.399 17541.541 7561.1426 3445.6953 1651.3379 826.30518 427.84464 227.58046 123.23320 67.079527 37.147237 20.381263 10.964855 5.8958036 2.9839220 1.4909924 0.6505580 0.2967256 0.1202733 0.000005 -0.000003 -0.000001 -0.000001 0.000000 0.000016 -0.000008 -0.000004 -0.000002 0.000001 0.000042 -0.000022 -0.000011 -0.000005 0.000002 0.000105 -0.000055 -0.000028 -0.000013 0.000005 0.000255 -0.000134 -0.000069 -0.000032 0.000012 0.000599 -0.000316 -0.000162 -0.000075 0.000028 0.001409 -0.000745 -0.000384 -0.000176 0.000066 0.003342 -0.001777 -0.000917 -0.000422 0.000158 0.007968 -0.004265 -0.002204 -0.001013 0.000380 0.019189 -0.010379 -0.005378 -0.002478 0.000931 0.045447 -0.024996 -0.013003 -0.005984 0.002248 0.101153 -0.057087 -0.029903 -0.013824 0.005196 0.197126 -0.115474 -0.061038 -0.028174 0.010591 0.304664 -0.186000 -0.099591 -0.046383 0.017455 0.315854 -0.178203 -0.092001 -0.041864 0.015706 0.174915 0.053524 0.062735 0.032604 -0.012580 0.035851 0.432036 0.362750 0.190108 -0.073164 0.001233 0.463176 0.386850 0.192874 -0.073715 0.000067 0.162238 -0.195121 -0.154411 0.064085 -0.000140 0.013318 -0.663590 -0.551856 0.233760 0.000021 0.000822 -0.348889 -0.201605 0.074034 -0.000003 -0.000335 -0.039012 0.620022 -0.361880 0.000008 0.000058 -0.000054 0.573483 -0.373654 -0.000002 -0.000044 -0.000164 0.087509 0.311061 0.000001 0.000019 0.000098 -0.003639 0.689183 -0.000000 -0.000005 -0.000025 0.000971 0.237147 * d-type functions 18 3 38358.002 9966.1515 3499.4748 1436.8697 658.89404 326.29428 169.84739 90.895189 49.761984 27.460074 15.122507 8.4711397 4.8087400 2.8585222 1.7499034 1.0131640 0.5410252 0.2534854 0.000072 0.000039 0.000016 0.000436 0.000239 0.000099 0.002189 0.001204 0.000496 0.009408 0.005217 0.002157 0.033112 0.018497 0.007643 0.094169 0.053601 0.022289 0.208997 0.120066 0.049887 0.333175 0.187426 0.077875 0.330287 0.137532 0.050492 0.168444 -0.134797 -0.083380 0.035182 -0.415904 -0.226177 0.002259 -0.396693 -0.196342 0.000277 -0.164229 0.081799 -0.000021 -0.028951 0.310245 -0.000001 -0.003624 0.381874 0.000005 0.000211 0.292262 -0.000000 0.000003 0.103040 0.000001 0.000038 0.010052 * f-type functions 13 1 1852.9220 624.77669 264.68871 126.38692 64.359043 34.315364 18.722787 10.314666 5.5034564 4.4707126 3.3690040 1.7461726 0.8073380 0.000173 0.001596 0.009335 0.037433 0.106238 0.217016 0.310005 0.317016 0.262278 -0.089948 0.112038 0.016701 0.000742 ****************************************************************************** /Ac.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * ACTINIUM: Ac * * ============ * * Reference state: * * The atomic ground state, Ac(2D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 89 * s-type functions 35 7 326653130 310476820 485905020 100094560 250311670 726985140 241498670 86685553. 30891912. 10737389. 3721407.2 1313761.0 479911.51 184673.97 75418.850 32766.976 15100.789 7257.3820 3580.1131 1804.2895 923.28621 470.79868 243.04564 126.53269 70.381385 39.224859 21.170375 12.273438 6.8079979 3.2109168 1.6364770 0.7596841 0.3175134 0.0744460 0.0306736 0.000001 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000005 -0.000002 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000016 -0.000007 0.000003 0.000002 -0.000001 0.000000 -0.000000 0.000041 -0.000017 0.000008 0.000004 -0.000002 0.000001 -0.000000 0.000091 -0.000037 0.000018 0.000009 -0.000005 0.000002 -0.000001 0.000183 -0.000075 0.000036 0.000019 -0.000009 0.000004 -0.000001 0.000336 -0.000138 0.000067 0.000034 -0.000017 0.000007 -0.000002 0.000632 -0.000259 0.000126 0.000065 -0.000031 0.000014 -0.000004 0.001258 -0.000515 0.000251 0.000129 -0.000062 0.000027 -0.000008 0.002508 -0.001027 0.000499 0.000257 -0.000124 0.000054 -0.000017 0.004883 -0.002002 0.000974 0.000502 -0.000243 0.000105 -0.000033 0.009261 -0.003811 0.001855 0.000956 -0.000463 0.000200 -0.000063 0.016936 -0.007015 0.003420 0.001762 -0.000853 0.000370 -0.000117 0.029656 -0.012424 0.006068 0.003129 -0.001514 0.000656 -0.000207 0.049987 -0.021323 0.010447 0.005392 -0.002610 0.001132 -0.000357 0.080638 -0.035358 0.017408 0.008991 -0.004353 0.001885 -0.000595 0.124962 -0.057117 0.028326 0.014668 -0.007109 0.003086 -0.000972 0.185792 -0.090383 0.045355 0.023528 -0.011400 0.004930 -0.001558 0.248284 -0.132591 0.067701 0.035345 -0.017178 0.007480 -0.002352 0.261830 -0.155426 0.081162 0.042463 -0.020597 0.008862 -0.002813 0.175448 -0.079561 0.037375 0.019228 -0.009379 0.004227 -0.001298 0.048864 0.203872 -0.162341 -0.095084 0.047790 -0.021244 0.006633 0.001320 0.518431 -0.499265 -0.306000 0.154589 -0.066850 0.021296 0.000908 0.366953 -0.428412 -0.289318 0.152702 -0.069571 0.021608 -0.000735 0.057782 0.362478 0.359344 -0.210910 0.100110 -0.030933 0.000474 0.011114 0.763695 0.987076 -0.605494 0.268444 -0.087096 -0.000348 -0.005566 0.295997 0.265952 -0.165866 0.096994 -0.027925 0.000239 0.003542 0.003864 -0.890196 0.879301 -0.486630 0.153074 -0.000113 -0.001820 0.008892 -0.645788 0.930590 -0.494353 0.170071 0.000049 0.000811 -0.003288 -0.067229 -0.787779 0.580676 -0.212718 -0.000025 -0.000403 0.001456 0.006261 -0.832029 1.039651 -0.379628 0.000010 0.000157 -0.000579 -0.002153 -0.057996 -0.549285 0.233862 -0.000003 -0.000047 0.000179 0.000640 -0.002912 -0.977143 0.687531 0.000001 0.000013 -0.000047 -0.000146 0.000828 -0.055704 -0.413025 -0.000000 -0.000005 0.000019 0.000060 -0.000360 0.012459 -0.816881 * p-type functions 26 5 464867550 71405815. 14639391. 3635615.1 1043754.7 332412.73 115202.30 43375.379 17538.207 7563.0690 3446.0589 1650.1671 826.12660 427.79024 227.45755 123.21108 67.169512 37.201660 20.374766 10.986474 5.9045407 2.9978014 1.5054802 0.6479375 0.3010421 0.1229413 0.000005 -0.000003 -0.000001 -0.000001 0.000000 0.000016 -0.000008 -0.000004 -0.000002 0.000001 0.000045 -0.000023 -0.000012 -0.000006 0.000002 0.000112 -0.000059 -0.000030 -0.000014 0.000005 0.000268 -0.000141 -0.000073 -0.000034 0.000013 0.000634 -0.000335 -0.000173 -0.000081 0.000031 0.001490 -0.000790 -0.000409 -0.000190 0.000074 0.003508 -0.001869 -0.000968 -0.000451 0.000177 0.008370 -0.004492 -0.002330 -0.001085 0.000425 0.020036 -0.010867 -0.005653 -0.002637 0.001032 0.047387 -0.026147 -0.013656 -0.006363 0.002494 0.104788 -0.059345 -0.031210 -0.014610 0.005722 0.202129 -0.118862 -0.063096 -0.029493 0.011574 0.308528 -0.188813 -0.101481 -0.047861 0.018752 0.312510 -0.173410 -0.089124 -0.040938 0.016081 0.166774 0.070523 0.075182 0.039341 -0.015990 0.032340 0.445089 0.377113 0.200628 -0.080274 0.001061 0.452519 0.372499 0.186457 -0.074939 0.000010 0.149891 -0.230925 -0.181034 0.079772 -0.000110 0.010848 -0.668016 -0.572857 0.252767 0.000010 0.000914 -0.323165 -0.155415 0.056933 0.000003 -0.000423 -0.032532 0.660787 -0.418172 0.000005 0.000098 -0.000152 0.538592 -0.356594 -0.000000 -0.000057 -0.000047 0.069899 0.419426 0.000000 0.000026 0.000055 -0.004146 0.658613 -0.000000 -0.000007 -0.000015 0.000852 0.175492 * d-type functions 18 4 43754.266 10733.782 3599.1889 1432.1884 649.12279 320.83103 168.35195 91.624706 50.769999 27.945017 15.001727 8.0084638 4.1601846 2.1101549 1.0277232 0.4535236 0.1680691 0.0552462 0.000065 0.000036 0.000015 -0.000004 0.000427 0.000236 0.000100 -0.000024 0.002301 0.001274 0.000537 -0.000132 0.010228 0.005703 0.002413 -0.000591 0.035919 0.020208 0.008542 -0.002097 0.100298 0.057462 0.024463 -0.005994 0.212589 0.122901 0.052211 -0.012831 0.327255 0.184557 0.078504 -0.019204 0.325885 0.134819 0.049946 -0.012107 0.168391 -0.146860 -0.091924 0.023803 0.032944 -0.455763 -0.256038 0.064777 0.001333 -0.407485 -0.186290 0.045883 0.000276 -0.125910 0.239300 -0.076640 -0.000084 -0.007607 0.540559 -0.167424 0.000035 -0.000505 0.349688 -0.080243 -0.000010 0.000278 0.062675 0.258890 0.000004 -0.000062 -0.000224 0.558070 -0.000001 0.000020 0.000447 0.406875 * f-type functions 13 1 1855.3256 625.29707 264.77914 126.39122 64.345001 34.315438 18.715140 10.310185 5.5055135 4.4681569 3.3573012 1.7413061 0.8047006 0.000188 0.001726 0.010056 0.039958 0.112281 0.225449 0.316126 0.314192 0.245171 -0.079056 0.098010 0.012873 0.000437 ****************************************************************************** /Th.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d1f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * THORIUM: Th * * =========== * * Reference state: * * The atomic ground state, Th(3F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 90 * s-type functions 35 7 326653130 310476820 485905020 100094560 250311670 726985140 241498670 86685553. 30891912. 10737389. 3721407.2 1313761.0 479917.37 184601.85 75356.435 32757.509 15103.318 7258.4012 3578.8124 1803.3247 924.23847 469.58869 243.08611 126.33571 70.381385 39.224859 21.170957 12.267199 6.8095844 3.2116152 1.6377747 0.7593491 0.3337840 0.0762254 0.0306354 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000006 -0.000003 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000018 -0.000007 0.000004 0.000002 -0.000001 0.000000 -0.000000 0.000044 -0.000018 0.000009 0.000005 -0.000002 0.000001 -0.000000 0.000098 -0.000040 0.000020 0.000010 -0.000005 0.000002 -0.000001 0.000196 -0.000081 0.000039 0.000020 -0.000010 0.000004 -0.000001 0.000358 -0.000148 0.000072 0.000037 -0.000018 0.000008 -0.000003 0.000672 -0.000277 0.000135 0.000070 -0.000034 0.000015 -0.000005 0.001334 -0.000549 0.000267 0.000138 -0.000067 0.000030 -0.000010 0.002651 -0.001091 0.000531 0.000275 -0.000134 0.000060 -0.000019 0.005143 -0.002120 0.001033 0.000534 -0.000260 0.000116 -0.000038 0.009719 -0.004021 0.001961 0.001013 -0.000494 0.000219 -0.000072 0.017709 -0.007377 0.003601 0.001861 -0.000909 0.000403 -0.000132 0.030912 -0.013026 0.006372 0.003294 -0.001608 0.000714 -0.000233 0.051852 -0.022252 0.010918 0.005650 -0.002760 0.001226 -0.000400 0.083127 -0.036690 0.018094 0.009371 -0.004577 0.002031 -0.000663 0.128110 -0.058947 0.029282 0.015206 -0.007438 0.003306 -0.001078 0.189100 -0.092717 0.046619 0.024252 -0.011852 0.005257 -0.001718 0.250210 -0.134478 0.068782 0.036019 -0.017673 0.007871 -0.002565 0.258868 -0.154085 0.080550 0.042238 -0.020643 0.009129 -0.002989 0.168983 -0.069095 0.030719 0.015631 -0.007737 0.003530 -0.001135 0.045390 0.222237 -0.178078 -0.104863 0.053342 -0.024106 0.007845 0.000578 0.522106 -0.509857 -0.314387 0.160150 -0.071374 0.023415 0.001154 0.351340 -0.404611 -0.275431 0.147974 -0.068347 0.022225 -0.000944 0.048082 0.410835 0.413053 -0.247345 0.117778 -0.038415 0.000630 0.011367 0.749855 0.986383 -0.609792 0.281445 -0.093414 -0.000462 -0.006148 0.270015 0.190942 -0.122773 0.071836 -0.022756 0.000318 0.003920 0.001062 -0.923541 0.965009 -0.539687 0.180475 -0.000152 -0.001999 0.008224 -0.595842 0.853258 -0.480678 0.167805 0.000067 0.000897 -0.003142 -0.054198 -0.894314 0.727818 -0.270013 -0.000035 -0.000452 0.001404 0.004660 -0.759312 0.986906 -0.392788 0.000014 0.000181 -0.000571 -0.001587 -0.037414 -0.682130 0.343331 -0.000004 -0.000057 0.000184 0.000508 -0.003592 -0.900128 0.653711 0.000001 0.000014 -0.000043 -0.000100 0.000904 -0.044699 -0.590849 -0.000000 -0.000005 0.000017 0.000040 -0.000379 0.010253 -0.664388 * p-type functions 26 5 513699160 72421457. 14656467. 3626770.7 1033739.1 328733.08 114502.16 43192.758 17522.322 7571.8170 3457.3256 1654.5617 825.21610 426.98117 227.71204 123.67773 68.086756 37.999418 20.919841 11.374482 6.1564151 3.1859865 1.6291231 0.7371270 0.3472966 0.1425760 0.000005 -0.000003 -0.000002 -0.000001 0.000000 0.000017 -0.000009 -0.000005 -0.000002 0.000001 0.000048 -0.000025 -0.000013 -0.000006 0.000003 0.000120 -0.000063 -0.000033 -0.000015 0.000006 0.000287 -0.000151 -0.000078 -0.000037 0.000015 0.000673 -0.000356 -0.000185 -0.000087 0.000035 0.001574 -0.000836 -0.000434 -0.000204 0.000083 0.003695 -0.001974 -0.001026 -0.000483 0.000195 0.008756 -0.004712 -0.002453 -0.001155 0.000467 0.020864 -0.011349 -0.005926 -0.002797 0.001130 0.049026 -0.027130 -0.014223 -0.006708 0.002714 0.108520 -0.061677 -0.032566 -0.015421 0.006237 0.208446 -0.123003 -0.065557 -0.031027 0.012565 0.311352 -0.191089 -0.103105 -0.049176 0.019902 0.307307 -0.167004 -0.085245 -0.039547 0.016000 0.159426 0.083280 0.084606 0.044845 -0.018738 0.029395 0.445950 0.380605 0.205025 -0.084921 0.001490 0.444154 0.364018 0.184377 -0.076268 -0.000291 0.148031 -0.232720 -0.186388 0.084655 0.000073 0.010446 -0.664259 -0.578129 0.265663 -0.000094 0.001155 -0.324296 -0.165024 0.061656 0.000059 -0.000564 -0.034052 0.650296 -0.426954 -0.000022 0.000165 -0.000477 0.549400 -0.392118 0.000011 -0.000088 0.000041 0.077903 0.397972 -0.000005 0.000038 0.000027 -0.002822 0.680980 0.000001 -0.000009 -0.000005 0.000607 0.191448 * d-type functions 18 4 49771.507 11053.506 3578.1983 1429.3707 649.33676 320.59636 168.35503 91.705636 50.842652 27.986806 15.002607 8.0047847 4.1673997 2.1092299 1.0226585 0.4336391 0.1741626 0.0629677 0.000061 0.000034 0.000014 -0.000004 0.000457 0.000253 0.000109 -0.000030 0.002477 0.001379 0.000593 -0.000164 0.010746 0.006027 0.002604 -0.000723 0.037691 0.021338 0.009213 -0.002550 0.104563 0.060288 0.026216 -0.007288 0.218394 0.126959 0.055089 -0.015241 0.331023 0.187090 0.081204 -0.022624 0.321101 0.127493 0.046890 -0.012431 0.160334 -0.164827 -0.103847 0.029794 0.029628 -0.467795 -0.269804 0.078690 0.001073 -0.393132 -0.173256 0.045238 0.000233 -0.112356 0.279140 -0.097737 -0.000072 -0.006000 0.554598 -0.206534 0.000030 -0.000290 0.315566 -0.042295 -0.000008 0.000213 0.042989 0.349489 0.000004 -0.000055 -0.001463 0.544364 -0.000001 0.000019 0.000628 0.301166 * f-type functions 13 1 1857.7194 625.83883 264.91641 126.38165 64.328107 34.317857 18.703377 10.310295 5.5390871 4.3932230 3.3531489 1.7251519 0.8316175 0.000203 0.001863 0.010813 0.042612 0.118427 0.233826 0.321890 0.309677 0.220982 -0.062964 0.087167 0.009680 0.000222 ****************************************************************************** /Pa.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PROTOACTINIUM: Pa * * ================= * * Reference state: * * The atomic ground state, Pa(4J) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 91 * s-type functions 35 7 326653130 310476820 485905020 100094560 249661770 724716860 241498670 86685553. 30891912. 10737389. 3721407.2 1313745.0 479917.37 184601.85 75356.435 32757.509 15103.318 7258.2067 3578.9871 1803.3247 924.23847 469.58869 243.08611 126.33580 70.381385 39.225458 21.170961 12.267199 6.8095844 3.2116152 1.6377547 0.7593491 0.3337860 0.0762310 0.0306338 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000007 -0.000003 0.000001 0.000001 -0.000000 0.000000 0.000000 0.000019 -0.000008 0.000004 0.000002 -0.000001 0.000000 -0.000000 0.000048 -0.000020 0.000010 0.000005 -0.000003 0.000001 -0.000000 0.000106 -0.000044 0.000021 0.000011 -0.000005 0.000002 -0.000001 0.000209 -0.000087 0.000042 0.000022 -0.000011 0.000005 -0.000001 0.000381 -0.000158 0.000077 0.000040 -0.000020 0.000009 -0.000003 0.000715 -0.000296 0.000144 0.000075 -0.000037 0.000016 -0.000005 0.001414 -0.000585 0.000285 0.000148 -0.000073 0.000032 -0.000010 0.002801 -0.001159 0.000566 0.000293 -0.000144 0.000063 -0.000019 0.005417 -0.002245 0.001095 0.000567 -0.000279 0.000123 -0.000037 0.010199 -0.004243 0.002071 0.001073 -0.000527 0.000232 -0.000070 0.018512 -0.007755 0.003791 0.001964 -0.000965 0.000425 -0.000129 0.032183 -0.013641 0.006682 0.003463 -0.001702 0.000750 -0.000227 0.053743 -0.023204 0.011402 0.005916 -0.002910 0.001282 -0.000388 0.085719 -0.038080 0.018808 0.009766 -0.004801 0.002114 -0.000641 0.131312 -0.060842 0.030275 0.015763 -0.007764 0.003423 -0.001035 0.192306 -0.094990 0.047847 0.024954 -0.012271 0.005402 -0.001640 0.251626 -0.136165 0.069778 0.036644 -0.018117 0.008000 -0.002415 0.256075 -0.152365 0.079652 0.041840 -0.020543 0.009025 -0.002752 0.162594 -0.058869 0.024201 0.012084 -0.006099 0.002751 -0.000794 0.041697 0.240680 -0.194174 -0.114916 0.059060 -0.026402 0.007925 0.000382 0.524907 -0.519598 -0.322282 0.165061 -0.073170 0.022388 0.001035 0.334202 -0.376856 -0.258171 0.141245 -0.064493 0.019161 -0.000843 0.041138 0.455017 0.465148 -0.283927 0.133144 -0.039695 0.000557 0.010455 0.734541 0.980875 -0.608175 0.280400 -0.087545 -0.000405 -0.005819 0.244348 0.114033 -0.078618 0.047463 -0.011227 0.000279 0.003676 -0.000447 -0.948875 1.050350 -0.582846 0.177090 -0.000133 -0.001865 0.007222 -0.547657 0.756388 -0.425870 0.142879 0.000058 0.000837 -0.002796 -0.042528 -0.982342 0.826384 -0.291577 -0.000030 -0.000421 0.001235 0.002980 -0.679756 0.866100 -0.303338 0.000012 0.000168 -0.000500 -0.000983 -0.029476 -0.710085 0.302130 -0.000004 -0.000053 0.000161 0.000323 -0.003125 -0.856909 0.601433 0.000001 0.000013 -0.000038 -0.000058 0.000707 -0.043602 -0.476640 -0.000000 -0.000005 0.000015 0.000024 -0.000296 0.010374 -0.750963 * p-type functions 26 5 511555430 72013448. 14731866. 3618831.6 1031651.0 328474.11 114393.35 43203.876 17519.478 7570.3645 3458.9058 1654.0049 825.22297 427.01621 227.43693 123.70313 68.182918 37.992905 20.963068 11.382522 6.1580668 3.1837911 1.6238247 0.7476120 0.3472157 0.1433904 0.000006 -0.000003 -0.000002 -0.000001 0.000000 0.000018 -0.000010 -0.000005 -0.000002 0.000001 0.000050 -0.000027 -0.000014 -0.000006 0.000003 0.000127 -0.000067 -0.000035 -0.000017 0.000007 0.000303 -0.000160 -0.000083 -0.000040 0.000016 0.000711 -0.000378 -0.000196 -0.000093 0.000037 0.001659 -0.000883 -0.000460 -0.000218 0.000087 0.003880 -0.002077 -0.001083 -0.000514 0.000204 0.009190 -0.004958 -0.002590 -0.001229 0.000488 0.021775 -0.011878 -0.006222 -0.002958 0.001175 0.050991 -0.028304 -0.014894 -0.007079 0.002813 0.112314 -0.064056 -0.033940 -0.016190 0.006431 0.213309 -0.126329 -0.067611 -0.032249 0.012831 0.314991 -0.193691 -0.104799 -0.050339 0.020010 0.303482 -0.161162 -0.081702 -0.038070 0.015128 0.151058 0.100404 0.097747 0.052143 -0.021390 0.026814 0.458035 0.393558 0.213836 -0.087023 0.001056 0.432649 0.349039 0.176651 -0.071737 -0.000141 0.135156 -0.269527 -0.214570 0.095655 -0.000027 0.009550 -0.666699 -0.594424 0.269303 -0.000028 0.000596 -0.298531 -0.111567 0.031567 0.000024 -0.000311 -0.028219 0.688328 -0.447350 -0.000006 0.000046 -0.000370 0.505315 -0.343684 0.000004 -0.000034 0.000014 0.064825 0.410670 -0.000002 0.000014 0.000032 -0.000566 0.662277 0.000000 -0.000004 -0.000009 0.000203 0.194237 * d-type functions 18 4 38409.563 9691.3974 3420.0290 1430.6456 658.02200 322.26426 166.57757 89.902299 50.468770 28.934401 16.201400 8.9418322 4.7686737 2.4451016 1.1951296 0.5255908 0.2014536 0.0688887 0.000088 0.000049 0.000021 -0.000006 0.000552 0.000308 0.000134 -0.000037 0.002653 0.001485 0.000646 -0.000177 0.010939 0.006170 0.002690 -0.000737 0.038632 0.021992 0.009595 -0.002632 0.110228 0.063934 0.028045 -0.007690 0.232551 0.135878 0.059602 -0.016369 0.337841 0.190521 0.083150 -0.022760 0.299905 0.111813 0.039984 -0.010656 0.148785 -0.152050 -0.097635 0.028293 0.033830 -0.428743 -0.250158 0.071308 0.001228 -0.408060 -0.202575 0.055828 0.000544 -0.142264 0.211448 -0.078028 -0.000221 -0.011141 0.547011 -0.194912 0.000089 -0.000395 0.367150 -0.090150 -0.000034 0.000211 0.066924 0.290621 0.000011 -0.000040 -0.000546 0.565369 -0.000004 0.000021 0.000148 0.362285 * f-type functions 13 2 3250.8191 798.95277 304.43716 138.04992 67.860968 35.045052 18.387982 9.6048780 4.8414391 2.2255853 0.9723375 0.3938838 0.1394215 -0.000086 -0.000024 -0.001338 -0.000381 -0.009318 -0.002652 -0.040728 -0.011655 -0.121333 -0.034754 -0.250725 -0.070940 -0.352278 -0.091224 -0.326269 -0.056748 -0.162862 0.106220 -0.027009 0.328404 0.000403 0.418512 -0.000396 0.331104 0.000090 0.151874 ****************************************************************************** /U.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * URANIUM: U * * ========== * * Reference state: * * The atomic ground state, U(5L) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 92 * s-type functions 35 7 326653130 310476820 485905020 100094560 249661770 724716860 241498670 86685553. 30894257. 10739020. 3724315.7 1313745.0 479916.48 184600.81 75352.579 32757.509 15104.669 7259.6244 3578.9871 1803.3247 924.24987 469.58869 243.08611 126.33426 70.371076 39.225458 21.170961 12.266637 6.8087533 3.2127131 1.6377547 0.7593584 0.3339205 0.0762455 0.0306352 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000007 -0.000003 0.000002 0.000001 -0.000000 0.000000 0.000000 0.000021 -0.000009 0.000004 0.000002 -0.000001 0.000000 -0.000000 0.000051 -0.000022 0.000011 0.000005 -0.000003 0.000001 -0.000000 0.000113 -0.000047 0.000023 0.000012 -0.000006 0.000003 -0.000001 0.000224 -0.000093 0.000046 0.000024 -0.000012 0.000005 -0.000002 0.000407 -0.000170 0.000083 0.000043 -0.000021 0.000009 -0.000003 0.000761 -0.000317 0.000155 0.000080 -0.000040 0.000018 -0.000005 0.001500 -0.000624 0.000305 0.000158 -0.000078 0.000035 -0.000010 0.002958 -0.001231 0.000601 0.000312 -0.000154 0.000068 -0.000020 0.005703 -0.002377 0.001161 0.000603 -0.000298 0.000132 -0.000039 0.010707 -0.004479 0.002190 0.001137 -0.000562 0.000249 -0.000074 0.019344 -0.008150 0.003989 0.002072 -0.001025 0.000453 -0.000135 0.033503 -0.014284 0.007006 0.003640 -0.001801 0.000796 -0.000237 0.055681 -0.024189 0.011903 0.006191 -0.003066 0.001356 -0.000403 0.088354 -0.039507 0.019543 0.010173 -0.005035 0.002226 -0.000663 0.134478 -0.062742 0.031272 0.016325 -0.008098 0.003583 -0.001065 0.195448 -0.097252 0.049072 0.025659 -0.012699 0.005613 -0.001673 0.252929 -0.137759 0.070720 0.037240 -0.018552 0.008222 -0.002439 0.252977 -0.150261 0.078522 0.041320 -0.020388 0.008994 -0.002691 0.156292 -0.048166 0.017266 0.008257 -0.004284 0.001949 -0.000547 0.038188 0.258978 -0.210480 -0.125166 0.064946 -0.029122 0.008605 0.000267 0.526314 -0.528039 -0.329531 0.169799 -0.075645 0.022697 0.000884 0.316987 -0.346681 -0.238455 0.132870 -0.060916 0.017823 -0.000715 0.034894 0.497169 0.516869 -0.320875 0.150823 -0.044449 0.000461 0.009629 0.716337 0.970315 -0.603838 0.280437 -0.085714 -0.000333 -0.005490 0.220309 0.035141 -0.029477 0.023024 -0.004227 0.000229 0.003435 -0.001626 -0.967265 1.131413 -0.635284 0.191344 -0.000109 -0.001733 0.006354 -0.499642 0.649287 -0.364138 0.119781 0.000048 0.000778 -0.002501 -0.033044 -1.057941 0.922073 -0.317910 -0.000025 -0.000391 0.001092 0.001686 -0.602951 0.773027 -0.267740 0.000010 0.000156 -0.000439 -0.000517 -0.022412 -0.789194 0.338654 -0.000003 -0.000049 0.000142 0.000186 -0.002449 -0.788531 0.556286 0.000001 0.000012 -0.000033 -0.000028 0.000505 -0.033590 -0.510292 -0.000000 -0.000005 0.000013 0.000012 -0.000211 0.007659 -0.717717 * p-type functions 26 5 504215120 71035224. 14357392. 3546683.7 1012798.1 323735.93 113353.58 43002.224 17519.177 7585.4976 3460.4410 1654.1025 824.44285 426.36572 227.38444 123.91382 68.446532 38.286828 21.203490 11.721141 6.4360107 3.4248631 1.7701463 0.7956985 0.3692714 0.1519013 0.000006 -0.000003 -0.000002 -0.000001 0.000000 0.000020 -0.000010 -0.000005 -0.000003 0.000001 0.000054 -0.000029 -0.000015 -0.000007 0.000003 0.000136 -0.000072 -0.000038 -0.000018 0.000007 0.000325 -0.000172 -0.000090 -0.000043 0.000017 0.000756 -0.000402 -0.000210 -0.000100 0.000040 0.001753 -0.000936 -0.000489 -0.000234 0.000093 0.004077 -0.002188 -0.001145 -0.000548 0.000218 0.009581 -0.005182 -0.002717 -0.001300 0.000517 0.022705 -0.012418 -0.006529 -0.003128 0.001243 0.053063 -0.029549 -0.015603 -0.007478 0.002975 0.116090 -0.066422 -0.035332 -0.016985 0.006754 0.219002 -0.130207 -0.069933 -0.033651 0.013405 0.317863 -0.195671 -0.106261 -0.051411 0.020450 0.298248 -0.154504 -0.077380 -0.036272 0.014432 0.143707 0.116866 0.109957 0.059284 -0.024363 0.024239 0.465309 0.404010 0.221282 -0.090138 0.000984 0.420026 0.330233 0.167408 -0.068104 -0.000195 0.127791 -0.281218 -0.227233 0.101883 0.000012 0.008277 -0.652975 -0.588338 0.267112 -0.000051 0.000987 -0.298628 -0.125661 0.039561 0.000036 -0.000491 -0.030663 0.659396 -0.430707 -0.000010 0.000113 -0.000965 0.537949 -0.364557 0.000005 -0.000061 0.000142 0.077261 0.389053 -0.000002 0.000025 -0.000021 -0.003006 0.669836 0.000001 -0.000006 0.000005 0.000808 0.203195 * d-type functions 18 4 37660.811 9616.7344 3410.7884 1433.5911 658.07391 322.17142 166.58431 89.830585 50.479385 29.004616 16.237556 8.9528533 4.7670824 2.4501116 1.1962558 0.5183388 0.2013480 0.0693246 0.000096 0.000054 0.000023 -0.000006 0.000590 0.000331 0.000146 -0.000040 0.002796 0.001574 0.000692 -0.000190 0.011472 0.006505 0.002870 -0.000790 0.040568 0.023232 0.010259 -0.002823 0.114491 0.066793 0.029665 -0.008178 0.239095 0.140409 0.062324 -0.017162 0.341487 0.192566 0.084976 -0.023420 0.293379 0.102794 0.035297 -0.009192 0.141486 -0.167272 -0.107115 0.030852 0.030740 -0.439577 -0.261401 0.075484 0.001002 -0.397191 -0.189855 0.050947 0.000460 -0.128576 0.246342 -0.089064 -0.000195 -0.008702 0.552191 -0.201557 0.000073 -0.000450 0.341523 -0.064654 -0.000029 0.000215 0.055713 0.315356 0.000009 -0.000051 -0.000950 0.554739 -0.000003 0.000022 0.000212 0.342443 * f-type functions 13 2 2162.6449 723.34376 307.01713 146.99654 74.894952 39.606560 21.057592 11.053894 5.6286962 2.6805945 1.1979814 0.4910812 0.1751384 -0.000170 -0.000051 -0.001554 -0.000471 -0.009000 -0.002739 -0.036356 -0.011079 -0.105696 -0.032363 -0.225991 -0.068411 -0.340517 -0.096143 -0.342529 -0.071644 -0.188389 0.079404 -0.038400 0.308808 -0.000453 0.429582 -0.000370 0.344827 0.000077 0.149455 ****************************************************************************** /Np.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NEPTUNIUM: Np * * ============= * * Reference state: * * The atomic ground state, Np(6L) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 93 * s-type functions 35 7 328701110 309271640 485905020 995195740 247555080 722455650 241498670 86617857. 30900291. 10755812. 3724315.7 1313674.8 479904.76 184555.74 75318.558 32758.743 15113.137 7261.0425 3578.2733 1803.3247 925.20936 469.33040 242.99117 126.21942 70.359158 39.226176 21.236276 12.266147 6.7865439 3.2230029 1.6185017 0.7594658 0.3341162 0.0761943 0.0305118 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000008 -0.000003 0.000002 0.000001 -0.000000 0.000000 -0.000000 0.000023 -0.000010 0.000005 0.000002 -0.000001 0.000000 -0.000000 0.000056 -0.000024 0.000012 0.000006 -0.000003 0.000001 -0.000000 0.000122 -0.000051 0.000025 0.000013 -0.000006 0.000003 -0.000001 0.000239 -0.000100 0.000049 0.000026 -0.000013 0.000006 -0.000002 0.000434 -0.000182 0.000089 0.000046 -0.000023 0.000010 -0.000003 0.000810 -0.000339 0.000166 0.000086 -0.000043 0.000019 -0.000006 0.001587 -0.000664 0.000325 0.000169 -0.000084 0.000037 -0.000011 0.003125 -0.001308 0.000640 0.000333 -0.000166 0.000073 -0.000022 0.006012 -0.002520 0.001233 0.000641 -0.000319 0.000142 -0.000041 0.011229 -0.004725 0.002313 0.001204 -0.000599 0.000266 -0.000078 0.020218 -0.008567 0.004199 0.002186 -0.001089 0.000483 -0.000141 0.034877 -0.014959 0.007347 0.003827 -0.001906 0.000845 -0.000247 0.057687 -0.025215 0.012426 0.006479 -0.003229 0.001432 -0.000419 0.090942 -0.040933 0.020278 0.010583 -0.005270 0.002338 -0.000685 0.137639 -0.064656 0.032278 0.016892 -0.008433 0.003743 -0.001094 0.198642 -0.099573 0.050331 0.026384 -0.013140 0.005827 -0.001708 0.254057 -0.139191 0.071568 0.037782 -0.018948 0.008420 -0.002459 0.249433 -0.147770 0.077168 0.040677 -0.020177 0.008936 -0.002629 0.150017 -0.036838 0.009816 0.004096 -0.002230 0.001018 -0.000271 0.035189 0.277187 -0.227156 -0.135722 0.070954 -0.031863 0.009286 -0.000025 0.526470 -0.535183 -0.336087 0.174383 -0.078084 0.023025 0.000910 0.299674 -0.314239 -0.216357 0.122393 -0.056123 0.016206 -0.000740 0.028878 0.537772 0.568440 -0.357272 0.167925 -0.048962 0.000483 0.009109 0.694550 0.953852 -0.597341 0.279965 -0.083938 -0.000346 -0.005284 0.197834 -0.043347 0.026560 -0.006932 0.004154 0.000236 0.003243 -0.001510 -0.981795 1.203493 -0.681133 0.203599 -0.000113 -0.001629 0.005280 -0.451490 0.540219 -0.300725 0.096930 0.000049 0.000731 -0.002126 -0.024052 -1.129908 1.018650 -0.343970 -0.000025 -0.000364 0.000906 0.000125 -0.529211 0.672580 -0.231431 0.000010 0.000149 -0.000374 0.000027 -0.011809 -0.860363 0.371675 -0.000003 -0.000046 0.000121 0.000025 -0.003063 -0.722596 0.513874 0.000001 0.000011 -0.000028 0.000008 0.000594 -0.026263 -0.545492 -0.000000 -0.000004 0.000011 -0.000003 -0.000241 0.005750 -0.682472 * p-type functions 26 5 504340890 71015026. 14335463. 3539746.3 1010819.6 323284.15 113257.89 42991.890 17520.483 7586.6545 3460.6188 1654.0220 824.30639 426.36146 227.35434 123.76895 68.504786 38.304414 21.154801 11.731538 6.4430042 3.4446968 1.7852488 0.8013588 0.3701859 0.1518778 0.000007 -0.000003 -0.000002 -0.000001 0.000000 0.000021 -0.000011 -0.000006 -0.000003 0.000001 0.000058 -0.000031 -0.000016 -0.000008 0.000003 0.000145 -0.000077 -0.000040 -0.000019 0.000008 0.000344 -0.000183 -0.000096 -0.000046 0.000018 0.000798 -0.000425 -0.000223 -0.000107 0.000043 0.001846 -0.000988 -0.000518 -0.000249 0.000099 0.004281 -0.002303 -0.001209 -0.000583 0.000231 0.010031 -0.005439 -0.002861 -0.001379 0.000548 0.023695 -0.012995 -0.006855 -0.003309 0.001315 0.055142 -0.030800 -0.016320 -0.007882 0.003136 0.119900 -0.068837 -0.036748 -0.017797 0.007075 0.224103 -0.133695 -0.072072 -0.034953 0.013929 0.320395 -0.197497 -0.107576 -0.052414 0.020837 0.293960 -0.147609 -0.072896 -0.034267 0.013654 0.136426 0.134610 0.123792 0.067279 -0.027706 0.021368 0.474380 0.415318 0.229387 -0.093356 0.001025 0.408001 0.310478 0.156426 -0.063792 -0.000318 0.116910 -0.316505 -0.257041 0.115917 0.000091 0.006439 -0.649569 -0.597585 0.271477 -0.000092 0.001031 -0.274977 -0.074740 0.012979 0.000058 -0.000538 -0.025391 0.684212 -0.453807 -0.000020 0.000133 -0.001061 0.505179 -0.329937 0.000009 -0.000066 0.000205 0.066814 0.425557 -0.000004 0.000027 -0.000048 -0.002579 0.651860 0.000001 -0.000007 0.000010 0.000670 0.184667 * d-type functions 18 4 34958.747 9426.9414 3427.0495 1435.0993 657.85675 322.21595 166.44430 89.721051 50.481275 29.096644 16.287437 8.9794227 4.7723715 2.4523065 1.1963155 0.5169259 0.2025959 0.0704031 0.000111 0.000062 0.000028 -0.000008 0.000620 0.000350 0.000156 -0.000043 0.002918 0.001652 0.000735 -0.000202 0.012115 0.006905 0.003080 -0.000849 0.042439 0.024447 0.010915 -0.003005 0.118962 0.069780 0.031336 -0.008648 0.245999 0.145203 0.065160 -0.017948 0.344367 0.193894 0.086346 -0.023832 0.286560 0.093524 0.030378 -0.007724 0.134172 -0.182297 -0.116686 0.033538 0.028161 -0.448715 -0.271393 0.078703 0.000712 -0.385684 -0.175627 0.045967 0.000444 -0.116547 0.280469 -0.100628 -0.000202 -0.006692 0.554482 -0.204437 0.000072 -0.000518 0.315039 -0.041423 -0.000030 0.000226 0.046819 0.333425 0.000010 -0.000063 -0.000799 0.543852 -0.000003 0.000023 0.000189 0.328787 * f-type functions 13 2 2157.7817 724.22846 306.90467 146.96749 74.902419 39.634205 21.085597 11.083325 5.6394629 2.6705922 1.2081720 0.5072111 0.1865491 -0.000183 -0.000058 -0.001672 -0.000532 -0.009669 -0.003073 -0.038638 -0.012343 -0.111193 -0.035578 -0.233785 -0.074049 -0.345238 -0.100898 -0.337525 -0.070016 -0.176335 0.101441 -0.032365 0.334860 -0.000123 0.423623 -0.000372 0.317030 0.000076 0.126806 ****************************************************************************** /Pu.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * PLUTONIUM: Pu * * ============= * * Reference state: * * The atomic ground state, Pu(7F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 94 * s-type functions 35 7 328837560 309120950 482482840 993634060 247555080 721082640 241118400 86617857. 30900291. 10755812. 3727408.6 1313692.6 479941.38 184552.58 75297.126 32745.839 15113.137 7261.0425 3576.7764 1802.9530 923.85183 472.46213 242.44783 123.82681 70.399362 39.238956 21.290133 12.030940 6.7209943 3.3155266 1.5591702 0.7602095 0.3217056 0.0779395 0.0301394 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000009 -0.000004 0.000002 0.000001 -0.000000 0.000000 -0.000000 0.000025 -0.000010 0.000005 0.000003 -0.000001 0.000001 -0.000000 0.000061 -0.000026 0.000013 0.000007 -0.000003 0.000001 -0.000000 0.000132 -0.000056 0.000027 0.000014 -0.000007 0.000003 -0.000001 0.000257 -0.000108 0.000053 0.000028 -0.000014 0.000006 -0.000002 0.000464 -0.000196 0.000096 0.000050 -0.000025 0.000011 -0.000003 0.000862 -0.000363 0.000178 0.000093 -0.000046 0.000020 -0.000005 0.001685 -0.000709 0.000347 0.000181 -0.000091 0.000040 -0.000011 0.003300 -0.001389 0.000680 0.000355 -0.000178 0.000078 -0.000021 0.006329 -0.002668 0.001307 0.000682 -0.000341 0.000150 -0.000040 0.011786 -0.004988 0.002445 0.001275 -0.000638 0.000280 -0.000076 0.021117 -0.009001 0.004417 0.002305 -0.001154 0.000506 -0.000137 0.036297 -0.015661 0.007702 0.004021 -0.002013 0.000883 -0.000238 0.059755 -0.026287 0.012973 0.006779 -0.003395 0.001489 -0.000402 0.093674 -0.042432 0.021049 0.011012 -0.005515 0.002420 -0.000654 0.140759 -0.066612 0.033315 0.017472 -0.008762 0.003845 -0.001036 0.201788 -0.101800 0.051520 0.027083 -0.013578 0.005958 -0.001612 0.254873 -0.140666 0.072491 0.038336 -0.019282 0.008467 -0.002276 0.246091 -0.144435 0.075161 0.039727 -0.019909 0.008737 -0.002379 0.143656 -0.026831 0.003385 0.000331 -0.000070 0.000017 0.000042 0.031601 0.293521 -0.242547 -0.145159 0.075721 -0.033548 0.008969 0.000612 0.535058 -0.549775 -0.348293 0.183359 -0.081448 0.022243 0.000280 0.281320 -0.279236 -0.189937 0.105582 -0.047516 0.012307 -0.000221 0.015822 0.583158 0.619135 -0.385171 0.178166 -0.047255 0.000094 0.011784 0.668225 0.940789 -0.608287 0.284620 -0.079829 -0.000056 -0.006714 0.178963 -0.148938 0.140912 -0.067972 0.022834 0.000040 0.004079 -0.002745 -0.993085 1.236347 -0.696071 0.188096 -0.000018 -0.002132 0.005134 -0.376014 0.441945 -0.238486 0.076460 0.000007 0.000916 -0.002110 -0.022910 -1.193057 1.071258 -0.337363 -0.000003 -0.000424 0.000839 0.001390 -0.498567 0.619758 -0.182358 0.000002 0.000188 -0.000376 -0.000699 0.019268 -0.931025 0.339677 -0.000000 -0.000056 0.000116 0.000252 -0.009605 -0.666161 0.477559 0.000000 0.000014 -0.000029 -0.000055 0.002234 -0.019446 -0.434211 0.000000 -0.000005 0.000011 0.000021 -0.000850 0.003294 -0.778595 * p-type functions 26 5 504149370 70978257. 14299984. 3533643.2 1009014.3 322840.24 113159.35 42985.918 17521.746 7587.4739 3461.0310 1653.7683 824.24618 426.32439 227.32951 123.69534 68.549377 38.321450 21.126263 11.741960 6.4272290 3.4583914 1.7929288 0.8087090 0.3694930 0.1521654 0.000007 -0.000004 -0.000002 -0.000001 0.000000 0.000022 -0.000012 -0.000006 -0.000003 0.000001 0.000061 -0.000032 -0.000017 -0.000008 0.000003 0.000153 -0.000081 -0.000043 -0.000021 0.000008 0.000364 -0.000194 -0.000102 -0.000049 0.000019 0.000843 -0.000450 -0.000236 -0.000115 0.000044 0.001943 -0.001042 -0.000548 -0.000265 0.000103 0.004492 -0.002422 -0.001275 -0.000618 0.000240 0.010502 -0.005709 -0.003012 -0.001460 0.000567 0.024710 -0.013589 -0.007192 -0.003490 0.001354 0.057283 -0.032094 -0.017063 -0.008287 0.003220 0.123764 -0.071292 -0.038189 -0.018593 0.007216 0.229122 -0.137160 -0.074204 -0.036199 0.014086 0.322788 -0.199121 -0.108747 -0.053237 0.020657 0.289178 -0.140186 -0.068030 -0.031991 0.012445 0.129380 0.152471 0.137954 0.075501 -0.030353 0.018825 0.482542 0.425758 0.236486 -0.093942 0.001039 0.395026 0.288865 0.144008 -0.057283 -0.000414 0.106808 -0.350159 -0.286718 0.126408 0.000155 0.004970 -0.645431 -0.602782 0.267557 -0.000125 0.001038 -0.251904 -0.020275 -0.016822 0.000077 -0.000568 -0.019772 0.702526 -0.456026 -0.000029 0.000148 -0.001474 0.470952 -0.286375 0.000013 -0.000071 0.000351 0.059402 0.420414 -0.000005 0.000028 -0.000112 -0.001628 0.637250 0.000001 -0.000007 0.000025 0.000539 0.195186 * d-type functions 18 3 41478.171 10322.581 3542.5677 1441.8116 654.42805 320.47169 166.15699 89.665823 49.944825 28.278501 15.969977 9.1449981 5.2647089 3.0122354 2.0937038 1.4960356 0.8053279 0.3620636 0.000095 -0.000053 -0.000024 0.000602 -0.000341 -0.000153 0.003037 -0.001727 -0.000773 0.012901 -0.007392 -0.003315 0.045011 -0.026065 -0.011710 0.123933 -0.073138 -0.033033 0.251189 -0.148804 -0.067183 0.348870 -0.196497 -0.087769 0.286693 -0.080896 -0.022994 0.122136 0.215831 0.137093 0.021871 0.443605 0.269554 0.000804 0.345224 0.155830 0.000405 0.116496 -0.212224 -0.000391 0.015115 -0.422958 0.000345 -0.000101 -0.143109 -0.000170 0.000583 -0.292824 0.000023 -0.000069 -0.114776 -0.000005 0.000002 -0.012116 * f-type functions 13 2 2127.8859 721.85999 307.20342 147.07671 74.941263 39.658517 21.136975 11.164745 5.6985600 2.6798856 1.1937583 0.4892504 0.1743897 -0.000203 -0.000064 -0.001796 -0.000573 -0.010326 -0.003290 -0.040984 -0.013132 -0.116845 -0.037481 -0.241484 -0.076548 -0.348027 -0.101117 -0.330619 -0.064798 -0.166215 0.115216 -0.028148 0.347979 0.000053 0.420618 -0.000340 0.308193 0.000068 0.126911 ****************************************************************************** /Am.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * AMERICIUM: Am * * ============= * * Reference state: * * The atomic ground state, Am(8S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 95 * s-type functions 35 7 328837560 309120950 482482840 993634060 247555080 720428000 241118400 86600941. 30894257. 10761587. 3730108.7 1313692.6 479941.38 184569.62 75297.126 32749.037 15115.773 7260.9538 3576.7873 1802.9530 923.84902 472.46213 242.44783 123.82718 70.392487 39.240752 21.290263 12.030573 6.7209943 3.3155266 1.5588467 0.7602072 0.3216663 0.0779395 0.0301424 0.000002 -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000009 -0.000004 0.000002 0.000001 -0.000000 0.000000 -0.000000 0.000027 -0.000012 0.000006 0.000003 -0.000002 0.000001 -0.000000 0.000065 -0.000028 0.000014 0.000007 -0.000004 0.000002 -0.000000 0.000142 -0.000060 0.000030 0.000016 -0.000008 0.000003 -0.000001 0.000276 -0.000117 0.000057 0.000030 -0.000015 0.000007 -0.000002 0.000495 -0.000210 0.000103 0.000054 -0.000027 0.000012 -0.000003 0.000918 -0.000389 0.000191 0.000100 -0.000050 0.000022 -0.000006 0.001787 -0.000756 0.000371 0.000194 -0.000097 0.000043 -0.000011 0.003485 -0.001476 0.000723 0.000378 -0.000190 0.000084 -0.000022 0.006665 -0.002826 0.001386 0.000724 -0.000365 0.000160 -0.000043 0.012369 -0.005265 0.002584 0.001351 -0.000680 0.000299 -0.000079 0.022055 -0.009456 0.004646 0.002430 -0.001223 0.000537 -0.000143 0.037753 -0.016388 0.008070 0.004222 -0.002125 0.000934 -0.000248 0.061854 -0.027381 0.013531 0.007087 -0.003569 0.001568 -0.000417 0.096408 -0.043959 0.021837 0.011451 -0.005767 0.002534 -0.000674 0.143980 -0.068611 0.034368 0.018066 -0.009111 0.004004 -0.001063 0.204724 -0.104010 0.052719 0.027780 -0.014002 0.006155 -0.001640 0.255480 -0.141765 0.073168 0.038782 -0.019622 0.008630 -0.002287 0.242409 -0.141208 0.073284 0.038787 -0.019519 0.008580 -0.002300 0.137497 -0.014777 -0.004701 -0.004281 0.002264 -0.001016 0.000311 0.028783 0.310928 -0.259324 -0.155910 0.081933 -0.036364 0.009597 0.000511 0.532367 -0.553388 -0.352805 0.186839 -0.083183 0.022350 0.000209 0.263816 -0.241520 -0.161953 0.091215 -0.041098 0.010483 -0.000161 0.012511 0.615304 0.665396 -0.419666 0.194666 -0.051141 0.000053 0.010540 0.644986 0.916816 -0.595660 0.279946 -0.077118 -0.000027 -0.005992 0.158835 -0.231132 0.206778 -0.101920 0.031176 0.000021 0.003588 -0.002780 -0.988637 1.292854 -0.736816 0.197765 -0.000008 -0.001863 0.004310 -0.333682 0.306569 -0.147462 0.048195 0.000003 0.000800 -0.001797 -0.018672 -1.215652 1.117448 -0.345331 -0.000002 -0.000369 0.000702 0.001290 -0.435826 0.518553 -0.149608 0.000001 0.000163 -0.000312 -0.000663 0.017637 -0.960481 0.352827 -0.000000 -0.000048 0.000096 0.000242 -0.007983 -0.615919 0.448980 0.000000 0.000012 -0.000024 -0.000054 0.001817 -0.013849 -0.462307 0.000000 -0.000005 0.000009 0.000021 -0.000689 0.001861 -0.751460 * p-type functions 26 5 502976140 70692481. 14267308. 3527264.3 1007384.5 322182.07 113088.93 42967.250 17523.619 7589.6730 3460.9963 1653.6195 824.09354 426.29266 227.27355 123.67164 68.566837 38.277212 21.156597 11.736302 6.3628319 3.4723740 1.8077194 0.8162996 0.3708123 0.1513182 0.000008 -0.000004 -0.000002 -0.000001 0.000000 0.000024 -0.000013 -0.000007 -0.000003 0.000001 0.000065 -0.000035 -0.000018 -0.000009 0.000003 0.000162 -0.000086 -0.000046 -0.000022 0.000009 0.000385 -0.000205 -0.000108 -0.000053 0.000020 0.000889 -0.000476 -0.000251 -0.000122 0.000047 0.002043 -0.001098 -0.000579 -0.000282 0.000109 0.004716 -0.002549 -0.001346 -0.000656 0.000254 0.010980 -0.005984 -0.003167 -0.001545 0.000599 0.025767 -0.014208 -0.007543 -0.003683 0.001425 0.059475 -0.033422 -0.017831 -0.008718 0.003380 0.127677 -0.073789 -0.039655 -0.019421 0.007518 0.234125 -0.140626 -0.076366 -0.037520 0.014571 0.324865 -0.200458 -0.109695 -0.053969 0.020878 0.284198 -0.132310 -0.062933 -0.029676 0.011537 0.122336 0.170328 0.152638 0.084405 -0.033909 0.016744 0.490617 0.435356 0.242935 -0.096171 0.000897 0.381048 0.266943 0.132155 -0.052602 -0.000391 0.096351 -0.383811 -0.319009 0.141036 0.000137 0.004649 -0.642549 -0.605483 0.267792 -0.000111 0.000577 -0.227690 0.038188 -0.048079 0.000072 -0.000365 -0.013593 0.712679 -0.466366 -0.000026 0.000060 -0.002138 0.439887 -0.252749 0.000011 -0.000033 0.000579 0.052001 0.443631 -0.000004 0.000013 -0.000197 -0.001286 0.625799 0.000001 -0.000003 0.000046 0.000423 0.179889 * d-type functions 18 3 41531.818 10332.260 3544.1664 1441.9980 654.25482 320.41638 166.12860 89.652315 49.936783 28.272173 15.963992 9.1249252 5.2533326 3.0150259 2.1076638 1.4993581 0.8072282 0.3624788 0.000100 -0.000057 -0.000026 0.000637 -0.000362 -0.000163 0.003203 -0.001831 -0.000827 0.013561 -0.007809 -0.003534 0.047071 -0.027409 -0.012429 0.128514 -0.076241 -0.034751 0.257431 -0.153177 -0.069796 0.351052 -0.197239 -0.088668 0.280291 -0.069980 -0.016886 0.115185 0.232570 0.148225 0.019399 0.451089 0.277695 0.000716 0.332523 0.137959 0.000273 0.103994 -0.242014 -0.000272 0.012835 -0.425852 0.000220 -0.000367 -0.139481 -0.000111 0.000636 -0.277462 0.000013 -0.000075 -0.102378 -0.000004 0.000008 -0.010308 * f-type functions 13 2 2124.3338 715.33852 304.86178 146.86024 75.161491 39.830148 21.202929 11.216841 5.7919738 2.8282187 1.3060663 0.5487431 0.1979315 -0.000221 -0.000073 -0.001978 -0.000650 -0.011155 -0.003685 -0.043199 -0.014276 -0.121608 -0.040451 -0.248559 -0.081011 -0.352956 -0.105765 -0.322535 -0.058874 -0.153806 0.124193 -0.026141 0.340242 -0.000423 0.410930 -0.000159 0.307181 0.000039 0.126301 ****************************************************************************** /Cm.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CURIUM: Cm * * ========== * * Reference state: * * The atomic ground state, Cm(9D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 96 * s-type functions 35 7 328837560 309000220 482482840 993634060 247555080 720428000 241120930 86600941. 30893502. 10774206. 3731439.3 1313693.7 479871.08 184487.44 75267.719 32749.037 15119.203 7260.9538 3578.5959 1802.9090 922.97027 472.83284 242.40619 121.38358 70.366173 39.279946 21.294595 12.029613 6.6717852 3.3198066 1.5365784 0.7604448 0.3215462 0.0785298 0.0306098 0.000003 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000010 -0.000005 0.000002 0.000001 -0.000001 0.000000 -0.000000 0.000029 -0.000013 0.000006 0.000003 -0.000002 0.000001 -0.000000 0.000071 -0.000030 0.000015 0.000008 -0.000004 0.000002 -0.000000 0.000153 -0.000066 0.000032 0.000017 -0.000008 0.000004 -0.000001 0.000296 -0.000126 0.000062 0.000032 -0.000017 0.000007 -0.000002 0.000529 -0.000226 0.000111 0.000058 -0.000029 0.000013 -0.000004 0.000978 -0.000417 0.000205 0.000107 -0.000054 0.000024 -0.000007 0.001894 -0.000806 0.000396 0.000207 -0.000105 0.000047 -0.000013 0.003681 -0.001568 0.000769 0.000403 -0.000204 0.000091 -0.000026 0.007024 -0.002996 0.001471 0.000771 -0.000390 0.000174 -0.000049 0.012974 -0.005555 0.002729 0.001430 -0.000724 0.000323 -0.000092 0.023046 -0.009940 0.004890 0.002563 -0.001298 0.000579 -0.000164 0.039274 -0.017153 0.008457 0.004435 -0.002246 0.001002 -0.000284 0.064003 -0.028512 0.014109 0.007406 -0.003752 0.001674 -0.000474 0.099147 -0.045511 0.022639 0.011899 -0.006028 0.002690 -0.000762 0.147214 -0.070630 0.035434 0.018669 -0.009470 0.004226 -0.001197 0.207484 -0.106164 0.053891 0.028466 -0.014434 0.006443 -0.001826 0.255754 -0.142554 0.073671 0.039133 -0.019915 0.008890 -0.002518 0.238950 -0.137934 0.071338 0.037804 -0.019132 0.008543 -0.002422 0.131258 -0.001806 -0.013503 -0.009348 0.004918 -0.002237 0.000636 0.026064 0.326283 -0.274880 -0.166022 0.087797 -0.039544 0.011226 0.000494 0.533453 -0.559406 -0.358842 0.191544 -0.086704 0.024609 0.000115 0.250753 -0.205146 -0.133847 0.075870 -0.034501 0.009867 -0.000092 -0.001796 0.653549 0.716111 -0.456071 0.214715 -0.061523 0.000008 0.015057 0.614471 0.882647 -0.579019 0.277930 -0.079378 0.000005 -0.008798 0.144926 -0.306664 0.277402 -0.142524 0.040725 -0.000001 0.005338 -0.005501 -0.984622 1.337842 -0.780476 0.231852 0.000003 -0.002750 0.005071 -0.290670 0.175047 -0.060154 0.014960 -0.000002 0.001189 -0.002203 -0.014126 -1.238962 1.188567 -0.381449 0.000001 -0.000551 0.000908 0.000958 -0.376492 0.424856 -0.153339 -0.000000 0.000252 -0.000415 -0.000550 0.022321 -1.047746 0.472628 0.000000 -0.000074 0.000126 0.000214 -0.007734 -0.528240 0.398629 0.000000 0.000019 -0.000032 -0.000049 0.001764 -0.004314 -0.643302 0.000000 -0.000007 0.000012 0.000019 -0.000666 -0.000705 -0.592867 * p-type functions 26 5 498021350 70064692. 14129150. 3488967.6 998442.51 320583.32 112744.50 42932.942 17533.621 7594.6430 3461.1770 1652.8937 823.66161 426.25930 227.27865 123.55157 68.687559 38.408307 21.107741 11.795068 6.4509138 3.4904046 1.8192609 0.8258213 0.3786728 0.1548242 0.000008 -0.000004 -0.000002 -0.000001 0.000000 0.000025 -0.000013 -0.000007 -0.000003 0.000001 0.000069 -0.000037 -0.000019 -0.000010 0.000004 0.000173 -0.000092 -0.000049 -0.000024 0.000010 0.000408 -0.000218 -0.000115 -0.000057 0.000022 0.000938 -0.000503 -0.000266 -0.000131 0.000052 0.002151 -0.001159 -0.000613 -0.000301 0.000119 0.004940 -0.002676 -0.001418 -0.000696 0.000275 0.011469 -0.006266 -0.003327 -0.001635 0.000648 0.026850 -0.014845 -0.007907 -0.003889 0.001539 0.061754 -0.034806 -0.018629 -0.009176 0.003637 0.131724 -0.076380 -0.041192 -0.020325 0.008044 0.239069 -0.144058 -0.078489 -0.038850 0.015429 0.326432 -0.201420 -0.110511 -0.054763 0.021653 0.279124 -0.123877 -0.057168 -0.026834 0.010668 0.115628 0.188236 0.167104 0.093055 -0.038260 0.014601 0.494242 0.442325 0.249088 -0.100821 0.000953 0.368656 0.242790 0.117027 -0.047581 -0.000476 0.088835 -0.414261 -0.348073 0.158236 0.000197 0.002856 -0.625951 -0.601641 0.272410 -0.000140 0.000946 -0.211626 0.087205 -0.076493 0.000086 -0.000556 -0.012869 0.727806 -0.496566 -0.000034 0.000150 -0.001492 0.407293 -0.222344 0.000014 -0.000067 0.000410 0.043333 0.497791 -0.000006 0.000027 -0.000132 -0.001085 0.602793 0.000001 -0.000007 0.000030 0.000271 0.149323 * d-type functions 18 4 43051.866 10766.689 3659.7111 1466.7325 654.24146 315.54499 162.82989 88.976912 51.136259 30.202949 17.197860 9.5400764 5.0620636 2.6039791 1.2582453 0.5124058 0.1963909 0.0663652 0.000100 0.000057 0.000026 -0.000007 0.000630 0.000360 0.000165 -0.000042 0.003239 0.001861 0.000850 -0.000217 0.014087 0.008146 0.003733 -0.000957 0.050308 0.029468 0.013528 -0.003454 0.138267 0.082428 0.038054 -0.009769 0.266842 0.159527 0.073540 -0.018752 0.340563 0.189880 0.086259 -0.022245 0.259882 0.065128 0.015053 -0.002696 0.117941 -0.202589 -0.131393 0.034410 0.024623 -0.454523 -0.287251 0.078696 0.000557 -0.370192 -0.153053 0.033683 0.000332 -0.101039 0.334714 -0.109100 -0.000178 -0.004529 0.553359 -0.193314 0.000048 -0.000580 0.276337 0.005392 -0.000022 0.000190 0.032646 0.352676 0.000007 -0.000064 -0.001299 0.520603 -0.000003 0.000021 0.000337 0.328412 * f-type functions 13 2 2117.8227 713.44183 304.39801 146.83060 75.193249 39.851864 21.221476 11.236685 5.7979295 2.8250932 1.3144705 0.5711753 0.2188379 -0.000240 -0.000084 -0.002135 -0.000744 -0.011933 -0.004180 -0.045675 -0.016008 -0.127371 -0.044935 -0.256186 -0.088298 -0.356555 -0.112191 -0.315674 -0.054287 -0.142725 0.149579 -0.021880 0.369962 -0.000276 0.406131 -0.000128 0.267646 0.000031 0.090428 ****************************************************************************** /Bk.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * BERKELIUM: Bk * * ============= * * Reference state: * * The atomic ground state, Bk(8H) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 97 * s-type functions 35 7 328920270 308999640 482074150 993634060 246391370 718162640 241120930 86786178. 30999086. 10788793. 3731439.3 1313180.6 479496.33 184415.39 75241.162 32745.814 15119.203 7260.6193 3577.8952 1802.8865 922.83438 472.24438 243.03673 121.36865 70.362717 39.241971 21.307633 12.029259 6.4534654 3.3025315 1.3208083 0.7613715 0.3205351 0.0805335 0.0305871 0.000003 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000011 -0.000005 0.000002 0.000001 -0.000001 0.000000 0.000000 0.000032 -0.000014 0.000007 0.000004 -0.000002 0.000001 0.000000 0.000077 -0.000033 0.000016 0.000009 -0.000004 0.000002 0.000001 0.000166 -0.000071 0.000035 0.000018 -0.000009 0.000004 0.000001 0.000317 -0.000136 0.000067 0.000035 -0.000018 0.000008 0.000002 0.000564 -0.000242 0.000119 0.000063 -0.000032 0.000014 0.000004 0.001038 -0.000445 0.000219 0.000115 -0.000058 0.000026 0.000007 0.002007 -0.000860 0.000422 0.000222 -0.000113 0.000050 0.000014 0.003897 -0.001670 0.000820 0.000431 -0.000219 0.000098 0.000028 0.007400 -0.003175 0.001561 0.000819 -0.000417 0.000186 0.000053 0.013618 -0.005866 0.002885 0.001515 -0.000771 0.000345 0.000097 0.024078 -0.010448 0.005146 0.002703 -0.001376 0.000615 0.000174 0.040825 -0.017941 0.008857 0.004655 -0.002369 0.001059 0.000299 0.066220 -0.029686 0.014708 0.007738 -0.003939 0.001762 0.000497 0.101952 -0.047117 0.023471 0.012363 -0.006296 0.002816 0.000795 0.150432 -0.072653 0.036499 0.019274 -0.009822 0.004392 0.001240 0.210222 -0.108349 0.055087 0.029161 -0.014874 0.006658 0.001881 0.256002 -0.143194 0.074062 0.039431 -0.020137 0.009004 0.002543 0.234754 -0.134149 0.069131 0.036638 -0.018699 0.008385 0.002368 0.125401 0.012004 -0.023142 -0.014872 0.007995 -0.003661 -0.001034 0.023549 0.341605 -0.290645 -0.176526 0.093529 -0.042174 -0.011939 0.000447 0.526425 -0.557195 -0.359135 0.193769 -0.088121 -0.024917 0.000026 0.237245 -0.167251 -0.104380 0.056941 -0.025435 -0.007297 -0.000010 -0.006086 0.681413 0.762136 -0.484986 0.228411 0.065315 -0.000049 0.015347 0.587337 0.844550 -0.567747 0.275559 0.078330 0.000046 -0.008999 0.127356 -0.380541 0.367234 -0.193750 -0.055220 -0.000026 0.005237 -0.004724 -0.982800 1.350129 -0.793415 -0.235622 0.000015 -0.002625 0.004104 -0.249321 0.061838 0.024586 0.011810 -0.000007 0.001135 -0.001845 -0.003488 -1.294169 1.257559 0.402820 0.000004 -0.000571 0.000819 -0.001854 -0.329883 0.340141 0.129568 -0.000002 0.000345 -0.000494 0.000933 0.077081 -1.130154 -0.517153 0.000001 -0.000086 0.000127 -0.000166 -0.016098 -0.466870 -0.366525 -0.000000 0.000021 -0.000030 0.000044 0.003552 -0.003609 0.677222 0.000000 -0.000008 0.000011 -0.000016 -0.001277 -0.000529 0.563650 * p-type functions 26 5 497669330 69915323. 14087366. 3477698.0 995698.96 319983.83 112635.40 42923.413 17537.005 7596.0252 3461.1860 1652.6864 823.53396 426.24286 227.26215 123.46845 68.720218 38.429821 21.104062 11.817515 6.4532889 3.4948093 1.8226846 0.8275425 0.3785282 0.1543616 0.000009 -0.000005 -0.000002 -0.000001 0.000000 0.000027 -0.000014 -0.000008 -0.000004 0.000002 0.000074 -0.000039 -0.000021 -0.000010 0.000004 0.000183 -0.000098 -0.000052 -0.000026 0.000010 0.000431 -0.000231 -0.000122 -0.000060 0.000024 0.000989 -0.000532 -0.000282 -0.000139 0.000055 0.002261 -0.001221 -0.000648 -0.000320 0.000127 0.005178 -0.002811 -0.001494 -0.000738 0.000292 0.011987 -0.006565 -0.003496 -0.001728 0.000684 0.027973 -0.015508 -0.008285 -0.004097 0.001621 0.064055 -0.036210 -0.019442 -0.009633 0.003818 0.135732 -0.078958 -0.042720 -0.021196 0.008387 0.243944 -0.147458 -0.080614 -0.040145 0.015944 0.327903 -0.202203 -0.111145 -0.055343 0.021869 0.273739 -0.114947 -0.051127 -0.023845 0.009483 0.109107 0.206304 0.182243 0.102269 -0.042070 0.012741 0.498626 0.448991 0.254193 -0.102820 0.000934 0.354706 0.217520 0.101578 -0.041254 -0.000511 0.080537 -0.444905 -0.379159 0.173075 0.000221 0.002166 -0.613321 -0.594873 0.268876 -0.000149 0.000834 -0.192780 0.144457 -0.109090 0.000091 -0.000513 -0.009951 0.733566 -0.505835 -0.000036 0.000135 -0.001521 0.374491 -0.182544 0.000015 -0.000059 0.000435 0.036775 0.523627 -0.000006 0.000023 -0.000144 -0.000833 0.582755 0.000002 -0.000006 0.000032 0.000197 0.134808 * d-type functions 18 4 45059.762 11182.070 3725.8842 1473.5942 653.58776 315.01255 162.40470 88.906637 51.477445 30.567672 17.372994 9.6488175 5.1238938 2.6323700 1.2662372 0.4965070 0.1824406 0.0604301 0.000099 0.000057 0.000026 -0.000006 0.000636 0.000365 0.000168 -0.000041 0.003366 0.001944 0.000896 -0.000215 0.014829 0.008614 0.003978 -0.000958 0.052734 0.031060 0.014378 -0.003449 0.143563 0.085984 0.040013 -0.009654 0.273671 0.164328 0.076374 -0.018285 0.339028 0.187846 0.085687 -0.020794 0.251249 0.056900 0.010571 -0.001301 0.114360 -0.212292 -0.138499 0.033944 0.023003 -0.460595 -0.294444 0.076102 0.000513 -0.359709 -0.138994 0.027033 0.000253 -0.094273 0.356915 -0.108862 -0.000147 -0.003716 0.550189 -0.179867 0.000030 -0.000609 0.260412 0.019846 -0.000016 0.000181 0.027612 0.358961 0.000004 -0.000062 -0.001523 0.517837 -0.000002 0.000022 0.000390 0.329543 * f-type functions 13 2 2112.0694 713.21228 304.06689 146.84618 75.210755 39.847433 21.238294 11.247084 5.7897264 2.8242064 1.3138584 0.5714693 0.2204579 -0.000259 -0.000092 -0.002293 -0.000816 -0.012752 -0.004569 -0.048203 -0.017262 -0.133454 -0.048153 -0.263668 -0.092529 -0.359529 -0.114644 -0.308842 -0.046277 -0.131499 0.170287 -0.018116 0.381460 -0.000409 0.396781 -0.000106 0.251068 -0.000009 0.082231 ****************************************************************************** /Cf.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * CALIFORNIUM: Cf * * =============== * * Reference state: * * The atomic ground state, Cf(5I) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 98 * s-type functions 35 7 328920270 308969460 481697580 993615910 246391370 718162640 241120930 86786178. 30999086. 10789847. 3732897.2 1313180.7 479496.33 184415.39 75241.162 32745.814 15119.156 7260.6415 3577.8939 1802.8852 922.83438 472.24439 243.03673 121.36865 70.362717 39.241973 21.307633 12.029259 6.4534654 3.3025290 1.3208083 0.7613710 0.3205351 0.0805335 0.0305871 0.000003 -0.000001 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000012 -0.000005 0.000003 0.000001 -0.000001 0.000000 0.000000 0.000035 -0.000015 0.000007 0.000004 -0.000002 0.000001 0.000000 0.000083 -0.000036 0.000018 0.000009 -0.000005 0.000002 0.000000 0.000179 -0.000077 0.000038 0.000020 -0.000010 0.000005 0.000001 0.000340 -0.000147 0.000072 0.000038 -0.000019 0.000009 0.000002 0.000603 -0.000260 0.000128 0.000067 -0.000034 0.000015 0.000004 0.001106 -0.000477 0.000235 0.000123 -0.000063 0.000028 0.000007 0.002131 -0.000918 0.000452 0.000238 -0.000121 0.000054 0.000014 0.004119 -0.001775 0.000873 0.000459 -0.000235 0.000104 0.000027 0.007793 -0.003364 0.001656 0.000871 -0.000445 0.000197 0.000051 0.014286 -0.006191 0.003049 0.001604 -0.000820 0.000362 0.000093 0.025140 -0.010976 0.005412 0.002849 -0.001456 0.000644 0.000165 0.042436 -0.018765 0.009274 0.004884 -0.002496 0.001104 0.000284 0.068477 -0.030896 0.015328 0.008080 -0.004130 0.001827 0.000469 0.104831 -0.048772 0.024326 0.012840 -0.006566 0.002906 0.000746 0.153626 -0.074709 0.037588 0.019890 -0.010178 0.004504 0.001156 0.212822 -0.110417 0.056208 0.029818 -0.015271 0.006761 0.001738 0.256004 -0.143743 0.074435 0.039704 -0.020362 0.009013 0.002310 0.230479 -0.129680 0.066397 0.035194 -0.018021 0.007982 0.002060 0.119532 0.025379 -0.032445 -0.020306 0.010873 -0.004878 -0.001275 0.021294 0.357613 -0.307550 -0.187643 0.099952 -0.044667 -0.011448 0.000407 0.519660 -0.554748 -0.359650 0.195115 -0.087693 -0.022656 -0.000036 0.220310 -0.123212 -0.068301 0.036230 -0.016041 -0.003900 0.000042 -0.007067 0.701504 0.799626 -0.514036 0.240704 0.061880 -0.000083 0.013811 0.561680 0.807210 -0.546179 0.261528 0.068771 0.000069 -0.008061 0.110756 -0.460667 0.448217 -0.232694 -0.062667 -0.000041 0.004651 -0.003817 -0.956119 1.363619 -0.804215 -0.213310 0.000022 -0.002319 0.003206 -0.216452 -0.083453 0.141845 0.038317 -0.000010 0.001001 -0.001470 -0.002706 -1.260230 1.215147 0.358058 0.000005 -0.000504 0.000638 -0.001409 -0.283944 0.234258 0.064058 -0.000003 0.000304 -0.000383 0.000668 0.064817 -1.062141 -0.402207 0.000001 -0.000076 0.000099 -0.000106 -0.013377 -0.464497 -0.366092 -0.000000 0.000018 -0.000024 0.000029 0.002904 -0.003583 0.533677 0.000000 -0.000007 0.000009 -0.000010 -0.001042 -0.000498 0.684180 * p-type functions 26 5 495751680 69639169. 14029526. 3462831.1 992012.77 319189.27 112496.16 42912.494 17541.815 7597.7688 3461.1860 1652.4162 823.38063 426.22371 227.23604 123.41102 68.744082 38.440343 21.108310 11.844142 6.4681244 3.4992903 1.8220443 0.8309395 0.3761303 0.1543524 0.000009 -0.000005 -0.000003 -0.000001 0.000000 0.000029 -0.000015 -0.000008 -0.000004 0.000002 0.000078 -0.000042 -0.000022 -0.000011 0.000004 0.000195 -0.000104 -0.000055 -0.000027 0.000011 0.000456 -0.000245 -0.000130 -0.000064 0.000025 0.001043 -0.000562 -0.000299 -0.000148 0.000057 0.002377 -0.001286 -0.000684 -0.000339 0.000131 0.005425 -0.002952 -0.001573 -0.000780 0.000301 0.012522 -0.006874 -0.003672 -0.001822 0.000704 0.029132 -0.016193 -0.008677 -0.004308 0.001662 0.066412 -0.037653 -0.020280 -0.010090 0.003901 0.139796 -0.081582 -0.044276 -0.022056 0.008513 0.248742 -0.150820 -0.082722 -0.041379 0.016028 0.329106 -0.202694 -0.111575 -0.055734 0.021480 0.268139 -0.105546 -0.044714 -0.020583 0.007965 0.102741 0.224319 0.197613 0.111569 -0.044726 0.011138 0.502024 0.454398 0.258153 -0.101880 0.000874 0.340486 0.191144 0.084952 -0.033353 -0.000508 0.072683 -0.474079 -0.409425 0.182372 0.000222 0.001710 -0.598427 -0.583172 0.256800 -0.000144 0.000679 -0.175269 0.200358 -0.138722 0.000088 -0.000440 -0.007934 0.732923 -0.491506 -0.000035 0.000108 -0.001453 0.344224 -0.144535 0.000014 -0.000048 0.000406 0.032426 0.508375 -0.000006 0.000019 -0.000137 -0.000296 0.574700 0.000001 -0.000005 0.000031 0.000141 0.145341 * d-type functions 18 3 40561.832 10077.658 3459.0695 1410.5926 643.14555 317.26435 165.53876 89.744904 49.960418 28.286530 16.306974 9.7375819 6.1826885 3.8255203 2.3507306 1.3906715 0.7575649 0.3277521 0.000124 0.000071 -0.000033 0.000783 0.000452 -0.000209 0.003907 0.002266 -0.001049 0.016224 0.009479 -0.004394 0.054543 0.032271 -0.015015 0.143041 0.086164 -0.040235 0.273838 0.164809 -0.077026 0.353888 0.196521 -0.089441 0.261411 0.034293 0.003497 0.094992 -0.275890 0.179527 0.013680 -0.439114 0.277176 0.000718 -0.282448 0.109805 0.000107 -0.097038 -0.186768 -0.000103 -0.022703 -0.381820 0.000014 -0.000218 -0.361140 -0.000028 -0.000649 -0.205712 0.000001 0.000129 -0.058271 -0.000002 -0.000029 -0.004884 * f-type functions 13 2 2069.9633 705.21611 304.24182 146.85433 75.147156 39.898308 21.278249 11.287894 5.8317741 2.8460380 1.3075735 0.5512326 0.2025731 -0.000292 -0.000103 -0.002478 -0.000874 -0.013487 -0.004789 -0.051119 -0.018137 -0.139373 -0.049837 -0.270198 -0.093620 -0.362288 -0.113414 -0.300145 -0.037062 -0.121803 0.180805 -0.015869 0.379518 -0.000439 0.389840 -0.000156 0.256431 -0.000034 0.094971 ****************************************************************************** /Es.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * EINSTEINIUM: Es * * =============== * * Reference state: * * The atomic ground state, Es(4I) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 99 * s-type functions 35 7 328920050 308969460 481509460 987811310 244856230 718162640 241168030 86850899. 31059691. 10819383. 3737274.3 1312667.8 479496.33 184415.39 75248.511 32746.781 15119.492 7260.5529 3577.8939 1802.8852 922.83438 472.24439 243.03673 121.36865 70.362717 39.241977 21.307633 12.029259 6.4534654 3.3025290 1.3208083 0.7613710 0.3205352 0.0805334 0.0305867 0.000004 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000014 -0.000006 0.000003 0.000002 -0.000001 0.000000 0.000000 0.000038 -0.000017 0.000008 0.000004 -0.000002 0.000001 0.000000 0.000091 -0.000040 0.000020 0.000010 -0.000005 0.000002 0.000001 0.000193 -0.000084 0.000041 0.000022 -0.000011 0.000005 0.000001 0.000364 -0.000159 0.000078 0.000041 -0.000021 0.000009 0.000002 0.000646 -0.000281 0.000138 0.000073 -0.000037 0.000017 0.000004 0.001177 -0.000511 0.000251 0.000132 -0.000068 0.000030 0.000008 0.002257 -0.000979 0.000482 0.000254 -0.000130 0.000058 0.000015 0.004350 -0.001886 0.000929 0.000490 -0.000251 0.000111 0.000028 0.008221 -0.003570 0.001759 0.000927 -0.000476 0.000211 0.000053 0.014991 -0.006536 0.003222 0.001699 -0.000872 0.000386 0.000098 0.026237 -0.011526 0.005690 0.003001 -0.001540 0.000682 0.000173 0.044103 -0.019625 0.009711 0.005124 -0.002631 0.001166 0.000296 0.070777 -0.032141 0.015965 0.008433 -0.004330 0.001919 0.000487 0.107763 -0.050472 0.025205 0.013331 -0.006848 0.003035 0.000771 0.156794 -0.076773 0.038683 0.020511 -0.010543 0.004673 0.001187 0.215335 -0.112443 0.057304 0.030463 -0.015673 0.006948 0.001766 0.255763 -0.144061 0.074673 0.039904 -0.020555 0.009118 0.002313 0.226059 -0.124803 0.063377 0.033576 -0.017259 0.007644 0.001948 0.113755 0.039181 -0.042177 -0.026028 0.013953 -0.006236 -0.001599 0.019229 0.372972 -0.324296 -0.198784 0.106451 -0.047717 -0.012117 0.000364 0.511727 -0.550345 -0.358804 0.195879 -0.088102 -0.022476 -0.000075 0.203829 -0.077735 -0.030003 0.013579 -0.005969 -0.001394 0.000073 -0.007654 0.718019 0.834354 -0.541433 0.255071 0.065138 -0.000101 0.012317 0.535369 0.765175 -0.521945 0.249833 0.064608 0.000081 -0.007142 0.095492 -0.538583 0.533970 -0.278073 -0.073097 -0.000049 0.004078 -0.002790 -0.923871 1.362791 -0.816195 -0.215659 0.000026 -0.002021 0.002338 -0.186650 -0.223705 0.257489 0.071586 -0.000012 0.000872 -0.001108 -0.002252 -1.221729 1.190032 0.345472 0.000006 -0.000438 0.000462 -0.000994 -0.240971 0.131333 0.035038 -0.000004 0.000264 -0.000276 0.000437 0.053897 -1.038618 -0.402320 0.000001 -0.000066 0.000072 -0.000054 -0.010851 -0.429403 -0.341242 -0.000000 0.000016 -0.000017 0.000015 0.002319 -0.000125 0.559351 0.000000 -0.000006 0.000006 -0.000005 -0.000830 -0.001432 0.657221 * p-type functions 26 5 494030950 69362480. 13970464. 3447261.2 988270.04 318381.15 112357.89 42905.634 17547.522 7599.2703 3461.0281 1652.2594 823.15542 426.25021 227.28433 123.33594 68.749668 38.431622 21.118025 11.866500 6.4849922 3.5001169 1.8213640 0.8323061 0.3762491 0.1543733 0.000010 -0.000005 -0.000003 -0.000001 0.000000 0.000031 -0.000016 -0.000009 -0.000004 0.000002 0.000083 -0.000045 -0.000024 -0.000012 0.000005 0.000206 -0.000111 -0.000059 -0.000029 0.000011 0.000482 -0.000260 -0.000138 -0.000069 0.000027 0.001099 -0.000593 -0.000316 -0.000158 0.000061 0.002497 -0.001353 -0.000722 -0.000360 0.000139 0.005681 -0.003099 -0.001656 -0.000825 0.000318 0.013076 -0.007195 -0.003854 -0.001923 0.000741 0.030332 -0.016905 -0.009085 -0.004533 0.001745 0.068811 -0.039127 -0.021138 -0.010571 0.004078 0.143904 -0.084247 -0.045862 -0.022959 0.008842 0.253501 -0.154151 -0.084823 -0.042655 0.016489 0.329827 -0.202801 -0.111762 -0.056054 0.021551 0.262469 -0.095703 -0.037941 -0.017100 0.006591 0.096688 0.242294 0.213301 0.121259 -0.048516 0.009650 0.504393 0.458465 0.261581 -0.102989 0.000836 0.326078 0.163798 0.067379 -0.026130 -0.000513 0.065153 -0.502386 -0.440284 0.196365 0.000227 0.001500 -0.581578 -0.568422 0.248987 -0.000142 0.000452 -0.158673 0.256444 -0.170539 0.000086 -0.000330 -0.006470 0.730556 -0.492361 -0.000035 0.000065 -0.001278 0.313889 -0.106967 0.000014 -0.000030 0.000357 0.027476 0.525373 -0.000005 0.000012 -0.000120 -0.000131 0.557212 0.000001 -0.000003 0.000026 0.000089 0.134656 * d-type functions 18 3 39167.537 9783.3122 3387.7039 1395.5986 639.24636 315.36976 164.60002 89.547050 49.993186 28.175649 15.973479 9.1234653 5.3650054 3.5461826 2.4689132 1.3946180 0.7054594 0.2796585 0.000138 0.000079 -0.000037 0.000863 0.000500 -0.000233 0.004217 0.002457 -0.001145 0.017157 0.010069 -0.004701 0.057280 0.034070 -0.015964 0.149173 0.090269 -0.042458 0.280087 0.169164 -0.079591 0.352084 0.194018 -0.088540 0.254409 0.021865 0.011064 0.089953 -0.298506 0.194807 0.011217 -0.462863 0.294696 0.000756 -0.276685 0.052683 -0.000296 -0.062938 -0.303287 0.000228 -0.009881 -0.252718 -0.000165 -0.000504 -0.354072 0.000022 -0.000467 -0.216994 -0.000013 0.000061 -0.045734 0.000000 -0.000019 -0.002597 * f-type functions 13 2 2103.7721 706.69294 301.08295 145.67372 75.271662 40.177192 21.406081 11.314285 5.8332098 2.8670561 1.3297839 0.5669956 0.2103392 -0.000304 0.000110 -0.002687 0.000966 -0.014775 0.005355 -0.054036 0.019547 -0.143258 0.052297 -0.275243 0.096905 -0.366478 0.116114 -0.293748 0.027746 -0.111551 -0.198453 -0.013380 -0.382927 -0.000549 -0.378684 -0.000146 -0.245165 -0.000058 -0.090450 ****************************************************************************** /Fm.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * FERMIUM: Fm * * =========== * * Reference state: * * The atomic ground state, Fm(3H) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 100 * s-type functions 35 7 331238750 308415300 477870460 974689270 243243830 713696780 240600310 87250784. 31218713. 10859057. 3738734.5 1310900.1 479496.33 184307.36 75208.889 32742.543 15116.574 7258.3223 3579.9909 1801.8833 921.39357 472.27322 243.66645 121.25069 70.362717 39.112596 21.307633 12.042620 6.4451802 3.3204770 1.3208778 0.7661445 0.3540646 0.0805349 0.0305900 0.000004 -0.000002 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000015 -0.000007 0.000003 0.000002 -0.000001 0.000000 0.000000 0.000042 -0.000018 0.000009 0.000005 -0.000003 0.000001 0.000000 0.000099 -0.000044 0.000022 0.000011 -0.000006 0.000003 0.000001 0.000208 -0.000091 0.000045 0.000024 -0.000012 0.000005 0.000001 0.000393 -0.000172 0.000085 0.000045 -0.000023 0.000010 0.000003 0.000687 -0.000300 0.000148 0.000078 -0.000040 0.000018 0.000005 0.001247 -0.000544 0.000268 0.000142 -0.000073 0.000032 0.000008 0.002392 -0.001044 0.000515 0.000272 -0.000140 0.000062 0.000016 0.004602 -0.002008 0.000990 0.000523 -0.000269 0.000120 0.000030 0.008686 -0.003796 0.001872 0.000989 -0.000509 0.000226 0.000057 0.015725 -0.006898 0.003404 0.001798 -0.000927 0.000411 0.000103 0.027373 -0.012100 0.005980 0.003160 -0.001629 0.000723 0.000182 0.045878 -0.020545 0.010177 0.005381 -0.002774 0.001231 0.000310 0.073117 -0.033420 0.016620 0.008797 -0.004536 0.002013 0.000506 0.110702 -0.052199 0.026099 0.013831 -0.007136 0.003168 0.000797 0.160044 -0.078896 0.039808 0.021151 -0.010917 0.004845 0.001218 0.217565 -0.114333 0.058332 0.031070 -0.016056 0.007134 0.001797 0.255178 -0.144046 0.074713 0.040001 -0.020684 0.009177 0.002303 0.222094 -0.119861 0.060256 0.031871 -0.016455 0.007326 0.001854 0.107678 0.054179 -0.052911 -0.032339 0.017410 -0.007857 -0.002003 0.017347 0.385773 -0.339203 -0.208989 0.112413 -0.050340 -0.012636 0.000249 0.502596 -0.543178 -0.355707 0.195520 -0.088438 -0.022396 -0.000010 0.190654 -0.035027 0.007051 -0.009376 0.005536 0.001674 -0.000001 -0.010150 0.735822 0.871329 -0.569246 0.267055 0.067253 -0.000039 0.012317 0.507120 0.716929 -0.495108 0.241665 0.062489 0.000037 -0.007288 0.079797 -0.614890 0.627016 -0.337043 -0.088727 -0.000020 0.004176 -0.001138 -0.886016 1.339336 -0.800153 -0.207971 0.000011 -0.002079 0.001329 -0.161801 -0.344454 0.343794 0.092463 -0.000006 0.000910 -0.000706 -0.001048 -1.179502 1.177910 0.342108 0.000003 -0.000470 0.000277 -0.001110 -0.212421 -0.004708 -0.017718 -0.000002 0.000300 -0.000175 0.000542 0.051263 -0.921489 -0.342179 0.000000 -0.000079 0.000049 -0.000089 -0.010854 -0.444639 -0.343867 -0.000000 0.000015 -0.000009 0.000019 0.001786 -0.012533 0.565001 0.000000 -0.000006 0.000003 -0.000007 -0.000660 0.002871 0.638744 * p-type functions 26 5 490772260 68890516. 13876032. 3427260.2 982977.92 317157.58 112163.13 42913.817 17553.818 7600.6329 3461.3852 1651.7901 822.88824 426.28720 227.60085 123.23017 68.713254 38.458084 21.147372 11.904852 6.5032997 3.4980348 1.8099932 0.8331392 0.3757470 0.1531583 0.000010 -0.000006 -0.000003 -0.000002 0.000001 0.000033 -0.000017 -0.000009 -0.000005 0.000002 0.000088 -0.000048 -0.000025 -0.000013 0.000005 0.000219 -0.000118 -0.000063 -0.000031 0.000012 0.000510 -0.000275 -0.000147 -0.000073 0.000028 0.001159 -0.000627 -0.000335 -0.000168 0.000064 0.002620 -0.001424 -0.000762 -0.000381 0.000147 0.005943 -0.003249 -0.001741 -0.000872 0.000335 0.013657 -0.007533 -0.004046 -0.002028 0.000780 0.031551 -0.017632 -0.009503 -0.004764 0.001830 0.071283 -0.040647 -0.022024 -0.011068 0.004259 0.148081 -0.086971 -0.047488 -0.023884 0.009178 0.258184 -0.157420 -0.086887 -0.043912 0.016935 0.329980 -0.202493 -0.111707 -0.056236 0.021568 0.256453 -0.085375 -0.030759 -0.013353 0.005107 0.091571 0.260390 0.229414 0.131301 -0.052402 0.007832 0.505308 0.460989 0.263993 -0.103715 0.001126 0.310931 0.135028 0.048648 -0.018353 -0.000743 0.059044 -0.527183 -0.469456 0.209470 0.000383 0.000972 -0.564322 -0.549996 0.239477 -0.000230 0.000478 -0.143894 0.309527 -0.201538 0.000133 -0.000357 -0.005147 0.727444 -0.490772 -0.000057 0.000084 -0.001168 0.283668 -0.069343 0.000023 -0.000038 0.000335 0.022137 0.540128 -0.000009 0.000014 -0.000112 0.000315 0.541188 0.000002 -0.000004 0.000024 -0.000028 0.123432 * d-type functions 18 3 38263.672 9701.3351 3389.7795 1396.1871 638.80729 315.29081 164.50727 89.573353 50.105075 28.145921 15.965204 9.1001525 5.3442793 3.5379889 2.4822445 1.3940717 0.6923658 0.2425227 0.000150 0.000087 -0.000041 0.000912 0.000531 -0.000249 0.004416 0.002584 -0.001213 0.017997 0.010611 -0.004986 0.059719 0.035688 -0.016838 0.154089 0.093686 -0.044353 0.285995 0.173217 -0.082041 0.351161 0.192273 -0.087841 0.247639 0.008952 0.018731 0.085233 -0.314695 0.207025 0.009035 -0.463081 0.295345 0.001289 -0.262853 0.027096 -0.000978 -0.054460 -0.327377 0.000875 -0.009184 -0.245001 -0.000515 0.000063 -0.346660 0.000102 -0.000522 -0.203866 -0.000030 0.000061 -0.039763 0.000003 -0.000018 -0.001758 * f-type functions 13 2 2106.9211 706.64432 300.80396 145.54316 75.301026 40.200965 21.409036 11.324544 5.8348691 2.8692829 1.3303068 0.5675688 0.2118636 -0.000325 0.000120 -0.002877 0.001053 -0.015744 0.005813 -0.056950 0.020984 -0.149052 0.055424 -0.282518 0.100932 -0.368496 0.117490 -0.284570 0.017188 -0.102310 -0.216468 -0.011178 -0.389448 -0.000677 -0.369816 -0.000160 -0.231457 -0.000086 -0.082357 ****************************************************************************** /Md.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * MENDELEVIUM: Md * * =============== * * Reference state: * * The atomic ground state, Md(2F) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 101 * s-type functions 35 7 331972110 308549290 459445710 931008750 231409660 685870390 237284540 89612632. 32313443. 11045240. 3742511.5 1304739.3 476641.20 183302.98 74811.442 32628.115 15097.301 7255.6421 3584.3132 1809.2426 922.41675 472.97762 244.24373 121.10738 70.362870 39.040334 21.309149 12.041802 6.4452989 3.3239828 1.3208760 0.7662468 0.3540532 0.0805363 0.0314381 0.000004 -0.000002 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000017 -0.000008 0.000004 0.000002 -0.000001 -0.000000 0.000000 0.000047 -0.000021 0.000010 0.000005 -0.000003 -0.000001 0.000000 0.000111 -0.000049 0.000024 0.000013 -0.000007 -0.000003 0.000001 0.000232 -0.000102 0.000051 0.000027 -0.000014 -0.000006 0.000002 0.000427 -0.000188 0.000093 0.000049 -0.000025 -0.000011 0.000003 0.000714 -0.000314 0.000155 0.000082 -0.000043 -0.000019 0.000005 0.001270 -0.000558 0.000275 0.000146 -0.000075 -0.000034 0.000008 0.002514 -0.001104 0.000545 0.000288 -0.000149 -0.000066 0.000017 0.004910 -0.002156 0.001064 0.000563 -0.000291 -0.000129 0.000032 0.009234 -0.004060 0.002005 0.001061 -0.000549 -0.000244 0.000061 0.016579 -0.007319 0.003616 0.001914 -0.000990 -0.000440 0.000110 0.028676 -0.012756 0.006312 0.003341 -0.001729 -0.000768 0.000191 0.047790 -0.021541 0.010682 0.005659 -0.002929 -0.001302 0.000324 0.075726 -0.034846 0.017350 0.009201 -0.004764 -0.002117 0.000527 0.113542 -0.053907 0.026984 0.014327 -0.007423 -0.003299 0.000822 0.162968 -0.080887 0.040870 0.021758 -0.011275 -0.005011 0.001247 0.219635 -0.116121 0.059298 0.031643 -0.016422 -0.007303 0.001820 0.253449 -0.143311 0.074379 0.039891 -0.020704 -0.009203 0.002289 0.217413 -0.114231 0.056694 0.029912 -0.015505 -0.006898 0.001722 0.103433 0.067786 -0.062908 -0.038296 0.020703 0.009314 -0.002331 0.015062 0.398640 -0.354297 -0.219330 0.118494 0.053217 -0.013258 0.000679 0.492924 -0.534686 -0.351686 0.194562 0.088020 -0.021992 -0.000461 0.177567 0.009988 0.047501 -0.034722 -0.016935 0.004308 0.000418 -0.012097 0.747824 0.902010 -0.593492 -0.280127 0.070311 -0.000342 0.012183 0.479153 0.665169 -0.464319 -0.226388 0.057216 0.000251 -0.007298 0.066437 -0.687270 0.720897 0.388457 -0.099618 -0.000157 0.004190 0.000153 -0.844346 1.306205 0.791548 -0.206126 0.000081 -0.002084 0.000508 -0.138232 -0.469559 -0.455415 0.125204 -0.000036 0.000912 -0.000363 -0.000816 -1.129218 -1.132127 0.322070 0.000019 -0.000471 0.000108 -0.000878 -0.179479 0.094409 -0.036634 -0.000012 0.000301 -0.000066 0.000420 0.042374 0.896606 -0.350975 0.000003 -0.000080 0.000021 -0.000063 -0.008786 0.411266 -0.312093 -0.000001 0.000016 -0.000004 0.000014 0.001447 0.009000 0.570188 0.000000 -0.000006 0.000001 -0.000005 -0.000545 -0.001860 0.626961 * p-type functions 26 5 487485600 68680830. 13811438. 3416016.2 981883.99 316544.42 112123.77 42903.566 17559.440 7600.7778 3461.4931 1651.7102 822.57095 426.45901 227.71622 123.10140 68.712400 38.504653 21.160114 11.922490 6.5134234 3.4979269 1.8082522 0.8329803 0.3750651 0.1524587 0.000011 -0.000006 -0.000003 -0.000002 0.000001 0.000035 -0.000019 -0.000010 -0.000005 0.000002 0.000094 -0.000051 -0.000027 -0.000014 0.000005 0.000231 -0.000125 -0.000067 -0.000034 0.000013 0.000539 -0.000291 -0.000156 -0.000078 0.000030 0.001221 -0.000662 -0.000355 -0.000178 0.000068 0.002749 -0.001497 -0.000803 -0.000404 0.000155 0.006224 -0.003410 -0.001833 -0.000922 0.000353 0.014248 -0.007878 -0.004243 -0.002136 0.000819 0.032834 -0.018398 -0.009943 -0.005006 0.001918 0.073749 -0.042171 -0.022916 -0.011568 0.004439 0.152331 -0.089750 -0.049152 -0.024830 0.009516 0.262705 -0.160588 -0.088893 -0.045136 0.017359 0.329911 -0.201902 -0.111465 -0.056308 0.021531 0.250790 -0.074714 -0.023169 -0.009316 0.003519 0.085891 0.278451 0.245550 0.141410 -0.056285 0.006664 0.504239 0.461594 0.265221 -0.103893 0.001054 0.296822 0.106047 0.029263 -0.010343 -0.000703 0.053171 -0.552241 -0.499815 0.223126 0.000357 0.000667 -0.544832 -0.526442 0.226986 -0.000210 0.000390 -0.129315 0.362364 -0.231905 0.000121 -0.000315 -0.004088 0.716681 -0.484281 -0.000051 0.000071 -0.001063 0.257282 -0.033655 0.000021 -0.000032 0.000306 0.018755 0.552435 -0.000008 0.000012 -0.000103 0.000335 0.524160 0.000002 -0.000003 0.000022 -0.000041 0.113936 * d-type functions 18 3 38539.209 9643.1755 3322.8183 1364.5113 628.03495 312.70424 163.78220 88.714393 49.013840 27.359405 15.604610 9.0416825 5.4718791 3.7119397 2.4441302 1.3967653 0.7371924 0.3085968 0.000157 0.000092 -0.000043 0.000985 0.000575 -0.000271 0.004851 0.002852 -0.001347 0.019542 0.011573 -0.005471 0.063121 0.037923 -0.018013 0.158955 0.097054 -0.046216 0.292762 0.177900 -0.084812 0.356681 0.192210 -0.087490 0.239239 -0.015580 0.033676 0.073203 -0.345346 0.228121 0.007228 -0.449866 0.285649 0.000617 -0.235295 -0.006322 -0.000283 -0.049100 -0.299951 0.000126 -0.008954 -0.288149 -0.000095 -0.000591 -0.343131 0.000004 -0.000348 -0.178076 -0.000008 0.000029 -0.038196 -0.000000 -0.000017 -0.002805 * f-type functions 13 2 2109.1038 708.04495 300.16793 145.41138 75.355015 40.217323 21.415664 11.331146 5.8433329 2.8704904 1.3291926 0.5683530 0.2133035 -0.000345 0.000129 -0.003074 0.001145 -0.016813 0.006313 -0.059813 0.022436 -0.155004 0.058603 -0.289585 0.104930 -0.369993 0.118239 -0.275058 0.006180 -0.093476 -0.233697 -0.009596 -0.395349 -0.000722 -0.360311 -0.000223 -0.218124 -0.000101 -0.074866 ****************************************************************************** /No.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p3d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * NOBELIUM: No * * ============ * * Reference state: * * The atomic ground state, No(1S) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 102 * s-type functions 35 7 324898420 304197620 457970070 901758460 221754150 665488300 235112090 93565629. 34428209. 11470997. 3800047.0 1303436.8 470673.72 180448.47 74289.263 32768.456 15141.261 7241.4792 3585.9565 1812.2793 918.43375 471.84691 245.87404 121.00148 70.281008 38.977150 21.318029 12.028101 6.4154817 3.3461427 1.3207744 0.7664018 0.3607445 0.0806115 0.0311107 0.000005 -0.000002 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000019 -0.000008 0.000004 0.000002 -0.000001 -0.000000 0.000000 0.000052 -0.000023 0.000012 0.000006 -0.000003 -0.000001 0.000000 0.000126 -0.000056 0.000028 0.000015 -0.000008 -0.000003 0.000001 0.000256 -0.000114 0.000056 0.000030 -0.000016 -0.000007 0.000002 0.000461 -0.000205 0.000101 0.000054 -0.000028 -0.000012 0.000003 0.000742 -0.000328 0.000162 0.000086 -0.000045 -0.000020 0.000005 0.001250 -0.000553 0.000273 0.000145 -0.000075 -0.000034 0.000008 0.002605 -0.001151 0.000569 0.000301 -0.000157 -0.000070 0.000017 0.005212 -0.002303 0.001138 0.000603 -0.000313 -0.000139 0.000034 0.009806 -0.004339 0.002144 0.001137 -0.000590 -0.000263 0.000065 0.017639 -0.007836 0.003876 0.002055 -0.001067 -0.000475 0.000117 0.030404 -0.013613 0.006742 0.003576 -0.001858 -0.000826 0.000204 0.049942 -0.022664 0.011252 0.005971 -0.003103 -0.001380 0.000340 0.077340 -0.035829 0.017860 0.009488 -0.004931 -0.002193 0.000541 0.115400 -0.055153 0.027641 0.014704 -0.007648 -0.003403 0.000839 0.167264 -0.083541 0.042254 0.022534 -0.011720 -0.005214 0.001285 0.222227 -0.118237 0.060459 0.032326 -0.016850 -0.007502 0.001850 0.251167 -0.142030 0.073668 0.039558 -0.020587 -0.009159 0.002256 0.213541 -0.108786 0.053285 0.028049 -0.014626 -0.006514 0.001609 0.098405 0.085040 -0.076053 -0.046217 0.025155 0.011326 -0.002802 0.012678 0.407864 -0.366349 -0.227834 0.123446 0.055510 -0.013697 0.001017 0.479300 -0.521084 -0.344164 0.191937 0.086984 -0.021506 -0.000778 0.170714 0.050409 0.086826 -0.061041 -0.029315 0.007306 0.000704 -0.018006 0.761326 0.932465 -0.615439 -0.291120 0.072425 -0.000544 0.015042 0.445618 0.604437 -0.430434 -0.211279 0.052761 0.000392 -0.009365 0.058299 -0.751847 0.821170 0.447738 -0.113537 -0.000245 0.005506 -0.001063 -0.803201 1.249588 0.761893 -0.196941 0.000128 -0.002792 0.001074 -0.114611 -0.577052 -0.550887 0.150470 -0.000057 0.001241 -0.000649 -0.001144 -1.074121 -1.080990 0.304005 0.000029 -0.000636 0.000274 -0.000358 -0.159640 0.179280 -0.062024 -0.000019 0.000413 -0.000176 0.000096 0.040053 0.855370 -0.339798 0.000005 -0.000111 0.000051 0.000020 -0.008513 0.388330 -0.294820 -0.000001 0.000021 -0.000009 -0.000003 0.001339 0.008632 0.596337 0.000000 -0.000008 0.000004 0.000002 -0.000503 -0.001865 0.598662 * p-type functions 26 5 480367830 67913052. 13747703. 3375898.7 966697.86 314081.91 112045.26 42893.582 17545.411 7609.6362 3461.2270 1649.7869 823.07748 426.58298 227.12643 122.97752 68.659038 38.491088 21.202050 11.948102 6.5742798 3.4965427 1.7776097 0.8280354 0.3730274 0.1502282 0.000012 -0.000006 -0.000003 -0.000002 0.000001 0.000037 -0.000020 -0.000011 -0.000005 0.000002 0.000100 -0.000054 -0.000029 -0.000015 0.000006 0.000248 -0.000134 -0.000072 -0.000036 0.000014 0.000574 -0.000311 -0.000167 -0.000084 0.000032 0.001282 -0.000696 -0.000374 -0.000189 0.000072 0.002877 -0.001570 -0.000844 -0.000426 0.000163 0.006529 -0.003586 -0.001932 -0.000975 0.000372 0.014857 -0.008234 -0.004447 -0.002248 0.000859 0.034058 -0.019132 -0.010367 -0.005242 0.002002 0.076543 -0.043899 -0.023925 -0.012128 0.004639 0.156496 -0.092471 -0.050780 -0.025761 0.009841 0.266419 -0.163328 -0.090694 -0.046248 0.017726 0.331226 -0.201749 -0.111325 -0.056419 0.021504 0.244744 -0.063282 -0.015064 -0.004911 0.001774 0.079313 0.296516 0.262055 0.151698 -0.060138 0.006204 0.502925 0.460871 0.265719 -0.103818 0.000628 0.282046 0.076568 0.008653 -0.001641 -0.000431 0.047350 -0.575127 -0.527319 0.234947 0.000179 0.000673 -0.524206 -0.503415 0.215342 -0.000101 0.000206 -0.115948 0.409844 -0.259849 0.000060 -0.000225 -0.004579 0.713684 -0.479497 -0.000024 0.000036 -0.000494 0.229327 0.005633 0.000010 -0.000018 0.000111 0.013186 0.562328 -0.000004 0.000007 -0.000031 0.001009 0.506103 0.000001 -0.000002 0.000004 -0.000209 0.104065 * d-type functions 18 3 36197.145 9068.2083 3148.0221 1293.9016 591.47639 291.34083 151.77063 83.258294 47.915869 28.754443 17.661784 10.635773 6.1604910 3.7437625 2.4013063 1.3837302 0.6528237 0.1344514 0.000183 -0.000107 0.000051 0.001141 -0.000669 0.000317 0.005569 -0.003290 0.001562 0.022470 -0.013367 0.006359 0.073124 -0.044225 0.021127 0.181655 -0.111410 0.053404 0.313710 -0.190486 0.091114 0.337873 -0.171942 0.076906 0.202459 0.038848 -0.046355 0.067753 0.286368 -0.188654 0.010318 0.409971 -0.273345 0.001141 0.290044 -0.076505 -0.000358 0.084913 0.300114 0.000193 0.006072 0.381710 -0.000163 0.002158 0.301759 0.000029 -0.000179 0.172608 -0.000013 0.000086 0.029389 0.000000 -0.000003 0.000558 * f-type functions 13 2 2116.8731 709.22986 300.51677 143.77918 73.806840 39.667554 21.672925 11.902688 6.4125625 3.3025908 1.5892106 0.6863539 0.2531132 -0.000370 0.000140 -0.003255 0.001228 -0.017967 0.006819 -0.065487 0.024888 -0.166393 0.063542 -0.291099 0.106227 -0.352126 0.112552 -0.262013 0.008787 -0.099016 -0.204944 -0.013151 -0.367817 -0.000421 -0.370232 -0.000020 -0.247178 -0.000002 -0.092175 ****************************************************************************** /Lr.ANO-DK3.Tsuchiya.35s26p18d13f.7s5p4d2f. Takashi Tsuchiya, Minori Abe, Takahito Nakajima and Kimihoko Hirao, J. Chem. Phys., 115, 4463 (2001) ****************************************************************************** * * * LAWRENCIUM: Lr * * ============== * * Reference state: * * The atomic ground state, Lr(2D) * * Relativistic effect: * * The scalar relativistic third-order Douglas-Kroll(DK3) method * * Primitive functions: * * Optimized by the total energy minimization in DK3-SCF * * Contraction: * * Taken from the DK3-SCF orbital coefficients * * * ****************************************************************************** a 103 * s-type functions 35 7 396744490 309984460 442199870 866420890 219053120 652910030 231719300 95239269. 35362672. 11834136. 3867554.8 1303302.5 464607.24 178507.68 74219.301 32794.928 15070.360 7219.9568 3605.1838 1813.6838 903.44198 468.13900 245.41320 115.80165 69.777657 39.119662 20.896731 12.138201 6.3765371 3.3353146 1.3405308 0.7228568 0.3624797 0.0851779 0.0316724 0.000005 -0.000002 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000021 -0.000010 0.000005 0.000003 -0.000001 -0.000001 0.000000 0.000060 -0.000027 0.000013 0.000007 -0.000004 -0.000002 0.000000 0.000138 -0.000062 0.000031 0.000016 -0.000008 -0.000004 0.000001 0.000276 -0.000123 0.000061 0.000032 -0.000017 -0.000008 0.000002 0.000510 -0.000228 0.000113 0.000060 -0.000031 -0.000014 0.000004 0.000776 -0.000346 0.000171 0.000091 -0.000047 -0.000021 0.000006 0.001295 -0.000577 0.000285 0.000151 -0.000079 -0.000036 0.000010 0.002706 -0.001203 0.000595 0.000316 -0.000165 -0.000074 0.000020 0.005442 -0.002420 0.001197 0.000635 -0.000331 -0.000149 0.000041 0.010396 -0.004629 0.002290 0.001216 -0.000634 -0.000286 0.000078 0.018798 -0.008404 0.004160 0.002210 -0.001153 -0.000519 0.000142 0.032175 -0.014501 0.007190 0.003820 -0.001993 -0.000898 0.000245 0.051668 -0.023603 0.011730 0.006235 -0.003254 -0.001467 0.000400 0.079184 -0.036932 0.018434 0.009813 -0.005122 -0.002308 0.000630 0.118941 -0.057214 0.028694 0.015286 -0.007983 -0.003599 0.000982 0.171699 -0.086385 0.043778 0.023406 -0.012230 -0.005512 0.001505 0.222019 -0.118717 0.060675 0.032457 -0.016978 -0.007661 0.002089 0.248420 -0.140679 0.073148 0.039438 -0.020636 -0.009299 0.002542 0.212619 -0.103280 0.049049 0.025431 -0.013227 -0.005975 0.001618 0.092644 0.106235 -0.091367 -0.054962 0.029857 0.013642 -0.003696 0.009418 0.416154 -0.381420 -0.239726 0.130932 0.059631 -0.016378 0.001612 0.469782 -0.503240 -0.330750 0.184787 0.085012 -0.023089 -0.001331 0.164411 0.114504 0.146454 -0.098225 -0.047919 0.012642 0.001260 -0.035424 0.747545 0.945528 -0.632890 -0.302900 0.084729 -0.000882 0.022061 0.417060 0.513451 -0.359490 -0.181301 0.048043 0.000622 -0.013687 0.051535 -0.801528 0.903304 0.510453 -0.139864 -0.000399 0.008379 -0.002939 -0.732930 1.156594 0.709471 -0.209850 0.000196 -0.004034 0.001440 -0.114395 -0.666841 -0.634824 0.201882 -0.000088 0.001806 -0.000768 0.006319 -1.019181 -1.069597 0.326235 0.000042 -0.000860 0.000308 -0.003526 -0.119557 0.364795 -0.112856 -0.000027 0.000552 -0.000193 0.002164 0.023166 0.821358 -0.456883 0.000009 -0.000180 0.000066 -0.000670 -0.005711 0.289993 -0.200138 -0.000002 0.000032 -0.000012 0.000122 0.000790 0.008437 0.781644 0.000001 -0.000012 0.000004 -0.000044 -0.000274 -0.001919 0.426725 * p-type functions 26 5 370823890 55960854. 12078576. 3116104.5 306639.62 920718.16 111343.65 43139.101 17688.129 7644.4766 3468.4548 1647.5737 817.37833 422.57661 225.98536 124.10979 70.043697 39.661712 21.342733 11.896995 6.4622849 3.4133231 1.7052642 0.8266004 0.3867483 0.1622180 0.000015 -0.000008 -0.000004 -0.000002 0.000001 0.000043 -0.000023 -0.000013 -0.000006 0.000003 0.000112 -0.000060 -0.000032 -0.000016 0.000006 0.000270 -0.000146 -0.000079 -0.000040 0.000016 0.001348 -0.000733 -0.000395 -0.000200 0.000078 0.000614 -0.000333 -0.000179 -0.000091 0.000036 0.002990 -0.001635 -0.000882 -0.000447 0.000175 0.006739 -0.003708 -0.002003 -0.001017 0.000397 0.015409 -0.008561 -0.004635 -0.002355 0.000920 0.035369 -0.019914 -0.010822 -0.005499 0.002147 0.079192 -0.045558 -0.024890 -0.012682 0.004959 0.162028 -0.095989 -0.052888 -0.026967 0.010536 0.274029 -0.168589 -0.093816 -0.048090 0.018839 0.330816 -0.199800 -0.110319 -0.056104 0.021873 0.233811 -0.049843 -0.005202 0.000395 -0.000332 0.073475 0.302046 0.265767 0.154932 -0.062758 0.006532 0.492378 0.457014 0.264807 -0.106037 0.000251 0.282162 0.066369 0.001966 0.001680 -0.000188 0.049531 -0.602629 -0.564714 0.257432 0.000029 -0.001869 -0.509109 -0.471690 0.204905 -0.000014 0.001289 -0.098227 0.483682 -0.315424 0.000016 -0.000769 -0.003214 0.693429 -0.475164 -0.000005 0.000309 -0.000353 0.187898 0.066357 0.000002 -0.000145 0.000082 0.006413 0.584369 -0.000001 0.000056 -0.000018 0.001711 0.464014 0.000000 -0.000014 0.000000 -0.000401 0.093594 * d-type functions 18 4 33883.219 8462.2061 2945.4143 1216.5807 560.42849 280.51156 149.61578 84.181768 48.470185 27.105659 15.063187 8.2071522 4.3572264 2.2265941 1.0648062 0.3973416 0.1372091 0.0433472 0.000214 0.000126 0.000060 -0.000012 0.001347 0.000794 0.000379 -0.000074 0.006529 0.003873 0.001855 -0.000359 0.025910 0.015500 0.007434 -0.001446 0.081288 0.049425 0.023826 -0.004616 0.189728 0.116966 0.056499 -0.011020 0.308065 0.186900 0.090169 -0.017396 0.324977 0.164975 0.073607 -0.014383 0.209983 -0.051313 -0.054422 0.012168 0.064905 -0.385739 -0.260005 0.052191 0.003630 -0.466356 -0.286440 0.059015 0.000950 -0.193072 0.155844 -0.048473 -0.000529 -0.021699 0.539037 -0.130116 0.000170 -0.001054 0.394568 -0.089819 -0.000087 0.000032 0.101181 0.131329 0.000022 -0.000043 0.005176 0.383832 -0.000008 0.000014 -0.000088 0.486205 0.000003 -0.000004 0.000050 0.303145 * f-type functions 13 2 2124.2808 709.41607 300.46753 143.66872 73.742902 39.627640 21.694527 11.940555 6.4417387 3.3092089 1.6026906 0.7166371 0.2813359 -0.000394 -0.000154 -0.003470 -0.001359 -0.019055 -0.007498 -0.068876 -0.027175 -0.173114 -0.068494 -0.297296 -0.112160 -0.351268 -0.114256 -0.253228 0.001413 -0.091622 0.225461 -0.011339 0.383029 -0.000307 0.359755 -0.000020 0.218115 0.000001 0.068412 ergo-3.8/basis/aug-cc-pCVDZ0000755000175000017500000006174013427502153012365 00000000000000$Basis = aug-cc-pCVDZ $Elements supported $H He B C N O F Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $ Polarization and/or diffuse functions $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Ca : K.A. Peterson (to be published) $ ************************************************************************ a 1 $ HYDROGEN (4s,1p) -> [2s,1p] $ HYDROGEN Diffuse (1s,1p) $ S-TYPE FUNCTIONS 5 3 0 13.0100000 0.01968500 0.00000000 0.00000000 1.9620000 0.13797700 0.00000000 0.00000000 0.4446000 0.47814800 0.00000000 0.00000000 0.1220000 0.50124000 1.00000000 0.00000000 0.0297400 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 0.7270000 1.00000000 0.00000000 0.1410000 0.00000000 1.00000000 a 2 $ HELIUM (4s,1p) -> [2s,1p] $ HELIUM Diffuse (1s,1p) $ S-TYPE FUNCTIONS 5 3 0 38.3600000 0.02380900 0.00000000 0.00000000 5.7700000 0.15489100 0.00000000 0.00000000 1.2400000 0.46998700 0.00000000 0.00000000 0.2976000 0.51302700 1.00000000 0.00000000 0.0725500 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 1.2750000 1.00000000 0.00000000 0.2473000 0.00000000 1.00000000 a 5 $ BORON (9s,4p,1d) -> [3s,2p,1d] $ BORON Tight (1s,1p) $ BORON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 4570.0000000 0.00069600 -0.00013900 0.00000000 0.00000000 0.00000000 685.9000000 0.00535300 -0.00109700 0.00000000 0.00000000 0.00000000 156.5000000 0.02713400 -0.00544400 0.00000000 0.00000000 0.00000000 44.4700000 0.10138000 -0.02191600 0.00000000 0.00000000 0.00000000 14.4800000 0.27205500 -0.05975100 0.00000000 0.00000000 0.00000000 5.1310000 0.44840300 -0.13873200 0.00000000 0.00000000 0.00000000 1.8980000 0.29012300 -0.13148200 0.00000000 0.00000000 0.00000000 0.3329000 0.01432200 0.53952600 0.00000000 0.00000000 0.00000000 0.1043000 -0.00348600 0.58077400 1.00000000 0.00000000 0.00000000 3.0660000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0310500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 6.0010000 0.03548100 0.00000000 0.00000000 0.00000000 1.2410000 0.19807200 0.00000000 0.00000000 0.00000000 0.3364000 0.50523000 0.00000000 0.00000000 0.00000000 0.0953800 0.47949900 1.00000000 0.00000000 0.00000000 9.9400000 0.00000000 0.00000000 1.00000000 0.00000000 0.0237800 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.3430000 1.00000000 0.00000000 0.0904000 0.00000000 1.00000000 a 6 $ CARBON (9s,4p,1d) -> [3s,2p,1d] $ CARBON Tight (1s,1p) $ CARBON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 6665.0000000 0.00069200 -0.00014600 0.00000000 0.00000000 0.00000000 1000.0000000 0.00532900 -0.00115400 0.00000000 0.00000000 0.00000000 228.0000000 0.02707700 -0.00572500 0.00000000 0.00000000 0.00000000 64.7100000 0.10171800 -0.02331200 0.00000000 0.00000000 0.00000000 21.0600000 0.27474000 -0.06395500 0.00000000 0.00000000 0.00000000 7.4950000 0.44856400 -0.14998100 0.00000000 0.00000000 0.00000000 2.7970000 0.28507400 -0.12726200 0.00000000 0.00000000 0.00000000 0.5215000 0.01520400 0.54452900 0.00000000 0.00000000 0.00000000 0.1596000 -0.00319100 0.58049600 1.00000000 0.00000000 0.00000000 4.5300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0469000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 9.4390000 0.03810900 0.00000000 0.00000000 0.00000000 2.0020000 0.20948000 0.00000000 0.00000000 0.00000000 0.5456000 0.50855700 0.00000000 0.00000000 0.00000000 0.1517000 0.46884200 1.00000000 0.00000000 0.00000000 14.5570000 0.00000000 0.00000000 1.00000000 0.00000000 0.0404100 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.5500000 1.00000000 0.00000000 0.1510000 0.00000000 1.00000000 a 7 $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] $ NITROGEN Tight (1s,1p) $ NITROGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 9046.0000000 0.00070000 -0.00015300 0.00000000 0.00000000 0.00000000 1357.0000000 0.00538900 -0.00120800 0.00000000 0.00000000 0.00000000 309.3000000 0.02740600 -0.00599200 0.00000000 0.00000000 0.00000000 87.7300000 0.10320700 -0.02454400 0.00000000 0.00000000 0.00000000 28.5600000 0.27872300 -0.06745900 0.00000000 0.00000000 0.00000000 10.2100000 0.44854000 -0.15807800 0.00000000 0.00000000 0.00000000 3.8380000 0.27823800 -0.12183100 0.00000000 0.00000000 0.00000000 0.7466000 0.01544000 0.54900300 0.00000000 0.00000000 0.00000000 0.2248000 -0.00286400 0.57881500 1.00000000 0.00000000 0.00000000 6.2330000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0612400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 13.5500000 0.03991900 0.00000000 0.00000000 0.00000000 2.9170000 0.21716900 0.00000000 0.00000000 0.00000000 0.7973000 0.51031900 0.00000000 0.00000000 0.00000000 0.2185000 0.46221400 1.00000000 0.00000000 0.00000000 19.9770000 0.00000000 0.00000000 1.00000000 0.00000000 0.0561100 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 0.8170000 1.00000000 0.00000000 0.2300000 0.00000000 1.00000000 a 8 $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] $ OXYGEN Tight (1s,1p) $ OXYGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 11720.0000000 0.00071000 -0.00016000 0.00000000 0.00000000 0.00000000 1759.0000000 0.00547000 -0.00126300 0.00000000 0.00000000 0.00000000 400.8000000 0.02783700 -0.00626700 0.00000000 0.00000000 0.00000000 113.7000000 0.10480000 -0.02571600 0.00000000 0.00000000 0.00000000 37.0300000 0.28306200 -0.07092400 0.00000000 0.00000000 0.00000000 13.2700000 0.44871900 -0.16541100 0.00000000 0.00000000 0.00000000 5.0250000 0.27095200 -0.11695500 0.00000000 0.00000000 0.00000000 1.0130000 0.01545800 0.55736800 0.00000000 0.00000000 0.00000000 0.3023000 -0.00258500 0.57275900 1.00000000 0.00000000 0.00000000 8.2150000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0789600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 17.7000000 0.04301800 0.00000000 0.00000000 0.00000000 3.8540000 0.22891300 0.00000000 0.00000000 0.00000000 1.0460000 0.50872800 0.00000000 0.00000000 0.00000000 0.2753000 0.46053100 1.00000000 0.00000000 0.00000000 26.0560000 0.00000000 0.00000000 1.00000000 0.00000000 0.0685600 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.1850000 1.00000000 0.00000000 0.3320000 0.00000000 1.00000000 a 9 $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] $ FLUORINE Tight (1s,1p) $ FLUORINE Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 14710.0000000 0.00072100 -0.00016500 0.00000000 0.00000000 0.00000000 2207.0000000 0.00555300 -0.00130800 0.00000000 0.00000000 0.00000000 502.8000000 0.02826700 -0.00649500 0.00000000 0.00000000 0.00000000 142.6000000 0.10644400 -0.02669100 0.00000000 0.00000000 0.00000000 46.4700000 0.28681400 -0.07369000 0.00000000 0.00000000 0.00000000 16.7000000 0.44864100 -0.17077600 0.00000000 0.00000000 0.00000000 6.3560000 0.26476100 -0.11232700 0.00000000 0.00000000 0.00000000 1.3160000 0.01533300 0.56281400 0.00000000 0.00000000 0.00000000 0.3897000 -0.00233200 0.56877800 1.00000000 0.00000000 0.00000000 10.4260000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0986300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 4 0 22.6700000 0.04487800 0.00000000 0.00000000 0.00000000 4.9770000 0.23571800 0.00000000 0.00000000 0.00000000 1.3470000 0.50852100 0.00000000 0.00000000 0.00000000 0.3471000 0.45812000 1.00000000 0.00000000 0.00000000 32.8300000 0.00000000 0.00000000 1.00000000 0.00000000 0.0850200 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.6400000 1.00000000 0.00000000 0.4640000 0.00000000 1.00000000 a 13 $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] $ ALUMINUM Tight (1s,1p,1d) $ ALUMINUM Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 14 6 0 64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 0.00000000 0.00000000 9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 0.00000000 0.00000000 2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 0.00000000 0.00000000 620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 0.00000000 0.00000000 202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 0.00000000 0.00000000 73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 0.00000000 0.00000000 28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 0.00000000 0.00000000 11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 0.00000000 0.00000000 3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 0.00000000 0.00000000 1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.00000000 0.00000000 0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.00000000 0.00000000 0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 0.00000000 0.00000000 4.03000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02310000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 258.80000000 0.00406847 -0.00074805 0.00000000 0.00000000 0.00000000 60.89000000 0.03068150 -0.00545796 0.00000000 0.00000000 0.00000000 19.14000000 0.12914900 -0.02453710 0.00000000 0.00000000 0.00000000 6.88100000 0.32083100 -0.05821380 0.00000000 0.00000000 0.00000000 2.57400000 0.45381500 -0.09837560 0.00000000 0.00000000 0.00000000 0.95720000 0.27506600 -0.02600640 0.00000000 0.00000000 0.00000000 0.20990000 0.01908070 0.46402000 0.00000000 0.00000000 0.00000000 0.05986000 -0.00312848 0.64887000 1.00000000 0.00000000 0.00000000 1.52900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01530000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.18900000 1.00000000 0.00000000 0.00000000 4.72500000 0.00000000 1.00000000 0.00000000 0.53500000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (12s,8p,1d) -> [4s,3p,1d] $ SILICON Tight (1s,1p,1d) $ SILICON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 14 6 0 78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 0.00000000 0.00000000 11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 0.00000000 0.00000000 2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 0.00000000 0.00000000 763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 0.00000000 0.00000000 249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 0.00000000 0.00000000 90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 0.00000000 0.00000000 35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 0.00000000 0.00000000 14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 0.00000000 0.00000000 4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 0.00000000 0.00000000 1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.00000000 0.00000000 0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.00000000 0.00000000 0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 0.00000000 0.00000000 4.95900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03320000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 315.90000000 0.00392656 -0.00085830 0.00000000 0.00000000 0.00000000 74.42000000 0.02988110 -0.00630328 0.00000000 0.00000000 0.00000000 23.48000000 0.12721200 -0.02882550 0.00000000 0.00000000 0.00000000 8.48800000 0.32094300 -0.06945600 0.00000000 0.00000000 0.00000000 3.21700000 0.45542900 -0.11949300 0.00000000 0.00000000 0.00000000 1.22900000 0.26856300 -0.01995810 0.00000000 0.00000000 0.00000000 0.29640000 0.01883360 0.51026800 0.00000000 0.00000000 0.00000000 0.08768000 -0.00262431 0.60038200 1.00000000 0.00000000 0.00000000 1.99800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.27500000 1.00000000 0.00000000 0.00000000 5.80600000 0.00000000 1.00000000 0.00000000 0.82300000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,1d) -> [4s,3p,1d] $ PHOSPHORUS Tight (1s,1p,1d) $ PHOSPHORUS Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 14 6 0 94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 0.00000000 0.00000000 14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 0.00000000 0.00000000 3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 0.00000000 0.00000000 917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 0.00000000 0.00000000 299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 0.00000000 0.00000000 108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 0.00000000 0.00000000 42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 0.00000000 0.00000000 17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 0.00000000 0.00000000 4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 0.00000000 0.00000000 1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.00000000 0.00000000 0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.00000000 0.00000000 0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 0.00000000 0.00000000 5.97700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04170000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 370.50000000 0.00395005 -0.00095983 0.00000000 0.00000000 0.00000000 87.33000000 0.03024920 -0.00711177 0.00000000 0.00000000 0.00000000 27.59000000 0.12955400 -0.03271220 0.00000000 0.00000000 0.00000000 10.00000000 0.32759400 -0.07957840 0.00000000 0.00000000 0.00000000 3.82500000 0.45699200 -0.13501600 0.00000000 0.00000000 0.00000000 1.49400000 0.25308600 -0.00910585 0.00000000 0.00000000 0.00000000 0.39210000 0.01687980 0.53780200 0.00000000 0.00000000 0.00000000 0.11860000 -0.00207093 0.56906600 1.00000000 0.00000000 0.00000000 2.52400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03430000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.37300000 1.00000000 0.00000000 0.00000000 7.02000000 0.00000000 1.00000000 0.00000000 0.11300000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,8p,1d) -> [4s,3p,1d] $ SULFUR Tight (1s,1p,1d) $ SULFUR Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 14 6 0 110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 0.00000000 0.00000000 16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 0.00000000 0.00000000 3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 0.00000000 0.00000000 1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 0.00000000 0.00000000 349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 0.00000000 0.00000000 126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 0.00000000 0.00000000 49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 0.00000000 0.00000000 20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 0.00000000 0.00000000 5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 0.00000000 0.00000000 2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.00000000 0.00000000 0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.00000000 0.00000000 0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 0.00000000 0.00000000 7.08300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05070000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 399.70000000 0.00447541 -0.00116251 0.00000000 0.00000000 0.00000000 94.19000000 0.03417080 -0.00865664 0.00000000 0.00000000 0.00000000 29.75000000 0.14425000 -0.03908860 0.00000000 0.00000000 0.00000000 10.77000000 0.35392800 -0.09346250 0.00000000 0.00000000 0.00000000 4.11900000 0.45908500 -0.14799400 0.00000000 0.00000000 0.00000000 1.62500000 0.20638300 0.03019040 0.00000000 0.00000000 0.00000000 0.47260000 0.01021410 0.56157300 0.00000000 0.00000000 0.00000000 0.14070000 -0.00006031 0.53477600 1.00000000 0.00000000 0.00000000 3.08900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03990000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.47900000 1.00000000 0.00000000 0.00000000 8.36300000 0.00000000 1.00000000 0.00000000 0.15200000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] $ CHLORINE Tight (1s,1p,1d) $ CHLORINE Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 14 6 0 127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 0.00000000 0.00000000 19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 0.00000000 0.00000000 4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 0.00000000 0.00000000 1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 0.00000000 0.00000000 403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 0.00000000 0.00000000 145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 0.00000000 0.00000000 56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 0.00000000 0.00000000 23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 0.00000000 0.00000000 6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 0.00000000 0.00000000 2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.00000000 0.00000000 0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.00000000 0.00000000 0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 0.00000000 0.00000000 8.27300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06080000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 417.60000000 0.00525982 -0.00143570 0.00000000 0.00000000 0.00000000 98.33000000 0.03983320 -0.01077960 0.00000000 0.00000000 0.00000000 31.04000000 0.16465500 -0.04700750 0.00000000 0.00000000 0.00000000 11.19000000 0.38732200 -0.11103000 0.00000000 0.00000000 0.00000000 4.24900000 0.45707200 -0.15327500 0.00000000 0.00000000 0.00000000 1.62400000 0.15163600 0.08946090 0.00000000 0.00000000 0.00000000 0.53220000 0.00181615 0.57944400 0.00000000 0.00000000 0.00000000 0.16200000 0.00188296 0.48327200 1.00000000 0.00000000 0.00000000 3.69700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04660000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.60000000 1.00000000 0.00000000 0.00000000 9.84400000 0.00000000 1.00000000 0.00000000 0.19600000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,8p,1d) -> [4s,3p,1d] $ ARGON Tight (1s,1p,1d) $ ARGON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 14 6 0 145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 0.00000000 0.00000000 21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 0.00000000 0.00000000 4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 0.00000000 0.00000000 1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 0.00000000 0.00000000 459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 0.00000000 0.00000000 165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 0.00000000 0.00000000 64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 0.00000000 0.00000000 26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 0.00000000 0.00000000 7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 0.00000000 0.00000000 2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.00000000 0.00000000 0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.00000000 0.00000000 0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 0.00000000 0.00000000 9.54800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07090000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 453.70000000 0.00570555 -0.00160655 0.00000000 0.00000000 0.00000000 106.80000000 0.04304600 -0.01217140 0.00000000 0.00000000 0.00000000 33.73000000 0.17659100 -0.05207890 0.00000000 0.00000000 0.00000000 12.13000000 0.40686300 -0.12373700 0.00000000 0.00000000 0.00000000 4.59400000 0.45254900 -0.15161900 0.00000000 0.00000000 0.00000000 1.67800000 0.12280100 0.14242500 0.00000000 0.00000000 0.00000000 0.59090000 -0.00445996 0.58450100 0.00000000 0.00000000 0.00000000 0.18520000 0.00205225 0.43754000 1.00000000 0.00000000 0.00000000 4.36100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05330000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.73800000 1.00000000 0.00000000 0.00000000 11.45900000 0.00000000 1.00000000 0.00000000 0.24000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/aug-cc-pVTZ-J0000644000175000017500000004460413427502153012466 00000000000000$Basis = aug-cc-pVTZ-J $Elements supported $H C N O F S $ $ REFERENCE P. F. Provasi, G. A. Aucar and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001) $ T. H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) $ R. A. Kendall, T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992)). $ ************************************************************************ a 1 $ HYDROGEN (9s,2p,1d) -> [5s,2p,1d] $ HYDROGEN Diffuse (1s,1p) $ S-TYPE FUNCTIONS 10 6 0 66145.0000000 0.4137D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9950.0000000 0.3097D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1496.0000000 0.00004256 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 225.0000000 0.0003665 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.8700000 0.004709 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.0950000 0.03745 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.1590000 0.1536 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3258000 0.2868 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1027000 0.0 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0252600 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 1.4070000 1.00000000 0.00000000 0.00000000 0.3880000 0.00000000 1.00000000 0.00000000 0.1020000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.0570000 1.00000000 a 6 $ CARBON (14s,5p,2d,1f) -> [8s,4p,2d,1f] $ CARBON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 15 9 0 16289729.0 0.4196D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2442668.0 0.3147D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 366281.0 0.4349D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54924.0 0.00003761 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8236.0000000 0.0004893 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1235.0000000 0.004143 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 280.8000000 0.02103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79.2700000 0.08187 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.5900000 0.2345 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.9970000 0.4340 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.3190000 0.3446 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.9059000 0.04465 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3643000 -0.01577 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1285000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0440200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 18.7100000 0.00964100 0.00000000 0.00000000 0.00000000 0.00000000 4.1330000 0.05747000 0.00000000 0.00000000 0.00000000 0.00000000 1.2000000 0.19090000 1.00000000 0.00000000 0.00000000 0.00000000 0.3827000 0.29730000 0.00000000 1.00000000 0.00000000 0.00000000 0.1209000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0356900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.0970000 1.00000000 0.00000000 0.00000000 0.3180000 0.00000000 1.00000000 0.00000000 0.1000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.7610000 1.00000000 a 7 $ NITROGEN (14s,5p,2d,1f) -> [8s,4p,2d,1f] $ NITROGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 15 9 0 22610777.0 0.4127D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3389636.0 0.3096D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 508148.0 0.4282D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76177.0 0.00003702 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0576000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 26.6300000 0.01039000 0.00000000 0.00000000 0.00000000 0.00000000 5.9480000 0.06324000 0.00000000 0.00000000 0.00000000 0.00000000 1.7420000 0.20550000 1.00000000 0.00000000 0.00000000 0.00000000 0.5550000 0.30680000 0.00000000 1.00000000 0.00000000 0.00000000 0.1725000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0491000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.6540000 1.00000000 0.00000000 0.00000000 0.4690000 0.00000000 1.00000000 0.00000000 0.1510000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.0930000 1.00000000 a 8 $ OXYGEN (14s,5p,2d,1f) -> [8s,4p,2d,1f] $ OXYGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 15 9 0 30307833.0 0.4018D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4545186.0 0.3012D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 681629.0 0.4163D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 102222.0 0.00003599 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15330.0000000 0.0004683 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2299.0000000 0.003965 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 522.4000000 0.02020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 147.3000000 0.07923 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.5500000 0.2305 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.7600000 0.4332 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.30270000 1.00000000 0.00000000 0.00000000 0.00000000 0.9132000 0.47140300 0.00000000 1.00000000 0.00000000 0.00000000 0.2672000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0736100 0.00000000 0.0000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.1070000 1.00000000 0.00000000 0.00000000 0.8550000 0.00000000 1.00000000 0.00000000 0.2920000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.9170000 1.00000000 a 16 $ SULFUR (16s,9p,5d,1f) -> [9s,6p,5d,1f] $ SULFUR Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 17 10 0 742396769.0 0.4264D-08 -0.1178D-08 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111230523.0 0.3185D-07 -0.8783D-08 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16665252.0 0.4429D-06 -0.1224D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2496892.0 0.3819D-05 -0.1053D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 374100.0000 0.00004994 -0.00001380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56050.0000 0.0004247 -0.0001172 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12760.0000 0.002203 -0.0006101 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3615.0000 0.009197 -0.002554 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1183.0000 0.03211 -0.009080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 428.8000 0.09468 -0.02770 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 167.8000 0.2236 -0.07195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69.4700 0.3744 -0.1464 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.8400 0.3291 -0.1949 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.7200 0.08477 0.007788 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.2440 0.0003640 0.5167 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2190 0.001773 0.5411 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.7767 -0.0008605 0.07188 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1322000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0497000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 7 0 574.4000000 0.002426 -0.0005919 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 135.8000000 0.01930 -0.004707 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.1900000 0.08869 -0.02222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.8700000 0.2550 -0.06525 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.2080000 0.4348 -0.1186 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.4830000 0.3543 -0.09134 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.8688000 0.06134 0.2150 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.3229000 0.0 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1098000 0.0 0.0 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0351000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 23.1142 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.5918 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.4935 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2690000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8190000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.5570000 1.00000000 ergo-3.8/basis/aug-cc-pV(Q+d)Z0000644000175000017500000005552113427502153012634 00000000000000$ Basis =aug-cc-pV(Q+d)Z $ $ Supported Elements $ Al Si P S Cl Ar $ $ REFERENCES $ Elements References $ -------- ---------- $ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 2944 (2001). $ $ Polarization and/or diffuse functions $ Elements References $ -------- --------- $ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 9244 (2001) $ ************************************************************************ a 13 $ ALUMINUM (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ ALUMINUM Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 419600.00000 0.00002782 -0.00000724 0.00000167 0.00000000 0.00000000 0.00000000 0.00000000 62830.00000 0.00021633 -0.00005617 0.00001296 0.00000000 0.00000000 0.00000000 0.00000000 14290.00000 0.00113754 -0.00029653 0.00006851 0.00000000 0.00000000 0.00000000 0.00000000 4038.00000000 0.00479635 -0.00124913 0.00028827 0.00000000 0.00000000 0.00000000 0.00000000 1312.00000000 0.01723890 -0.00455101 0.00105276 0.00000000 0.00000000 0.00000000 0.00000000 470.50000000 0.05380660 -0.01443930 0.00333878 0.00000000 0.00000000 0.00000000 0.00000000 181.80000000 0.14132600 -0.04034640 0.00939217 0.00000000 0.00000000 0.00000000 0.00000000 74.46000000 0.28926800 -0.09226180 0.02160470 0.00000000 0.00000000 0.00000000 0.00000000 31.90000000 0.38482500 -0.16451000 0.03958730 0.00000000 0.00000000 0.00000000 0.00000000 13.96000000 0.23285200 -0.14129600 0.03491800 0.00000000 0.00000000 0.00000000 0.00000000 5.18000000 0.02933300 0.19536500 -0.05284150 0.00000000 0.00000000 0.00000000 0.00000000 2.26500000 -0.00300574 0.57247500 -0.19187800 0.00000000 0.00000000 0.00000000 0.00000000 0.96640000 0.00166673 0.37404100 -0.25411500 0.00000000 0.00000000 0.00000000 0.00000000 0.24470000 -0.00060602 0.02341190 0.27507000 1.00000000 0.00000000 0.00000000 0.00000000 0.11840000 0.00043136 -0.00905197 0.60474300 0.00000000 1.00000000 0.00000000 0.00000000 0.05021000 -0.00012292 0.00211174 0.28762900 0.00000000 0.00000000 1.00000000 0.00000000 0.01830000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 891.30000000 0.00049175 -0.00008887 0.00000000 0.00000000 0.00000000 0.00000000 211.30000000 0.00415843 -0.00074582 0.00000000 0.00000000 0.00000000 0.00000000 68.28000000 0.02125380 -0.00387025 0.00000000 0.00000000 0.00000000 0.00000000 25.70000000 0.07640580 -0.01393500 0.00000000 0.00000000 0.00000000 0.00000000 10.63000000 0.19427700 -0.03668600 0.00000000 0.00000000 0.00000000 0.00000000 4.60200000 0.33442800 -0.06277970 0.00000000 0.00000000 0.00000000 0.00000000 2.01500000 0.37502600 -0.07896020 0.00000000 0.00000000 0.00000000 0.00000000 0.87060000 0.20404100 -0.02885890 0.00000000 0.00000000 0.00000000 0.00000000 0.29720000 0.02137380 0.23825600 1.00000000 0.00000000 0.00000000 0.00000000 0.11000000 -0.00202144 0.55136300 0.00000000 1.00000000 0.00000000 0.00000000 0.03989000 0.00081725 0.35438500 0.00000000 0.00000000 1.00000000 0.00000000 0.01210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 1.97000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.43700000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.19500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02740000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.15400000 1.00000000 0.00000000 0.00000000 0.40100000 0.00000000 1.00000000 0.00000000 0.58200000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.35700000 1.00000000 0.00000000 0.15300000 0.00000000 1.00000000 a 14 $ SILICON (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ SILICON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 513000.00000 0.00002609 -0.00000695 0.00000178 0.00000000 0.00000000 0.00000000 0.00000000 76820.00000 0.00020290 -0.00005396 0.00001381 0.00000000 0.00000000 0.00000000 0.00000000 17470.00000 0.00106715 -0.00028472 0.00007300 0.00000000 0.00000000 0.00000000 0.00000000 4935.00000000 0.00450597 -0.00120203 0.00030767 0.00000000 0.00000000 0.00000000 0.00000000 1602.00000000 0.01623590 -0.00438397 0.00112563 0.00000000 0.00000000 0.00000000 0.00000000 574.10000000 0.05089130 -0.01397760 0.00358435 0.00000000 0.00000000 0.00000000 0.00000000 221.50000000 0.13515500 -0.03935160 0.01017280 0.00000000 0.00000000 0.00000000 0.00000000 90.54000000 0.28129200 -0.09142830 0.02375200 0.00000000 0.00000000 0.00000000 0.00000000 38.74000000 0.38533600 -0.16560900 0.04434830 0.00000000 0.00000000 0.00000000 0.00000000 16.95000000 0.24565100 -0.15250500 0.04190410 0.00000000 0.00000000 0.00000000 0.00000000 6.45200000 0.03431450 0.16852400 -0.05025040 0.00000000 0.00000000 0.00000000 0.00000000 2.87400000 -0.00334884 0.56928400 -0.21657800 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00187625 0.39805600 -0.28644800 0.00000000 0.00000000 0.00000000 0.00000000 0.35990000 -0.00069333 0.02915090 0.26325600 1.00000000 0.00000000 0.00000000 0.00000000 0.16990000 0.00043831 -0.00848976 0.63490000 0.00000000 1.00000000 0.00000000 0.00000000 0.07066000 -0.00012262 0.00199603 0.29083200 0.00000000 0.00000000 1.00000000 0.00000000 0.02750000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1122.00000000 0.00044814 -0.00009649 0.00000000 0.00000000 0.00000000 0.00000000 266.00000000 0.00381639 -0.00081197 0.00000000 0.00000000 0.00000000 0.00000000 85.92000000 0.01981050 -0.00430087 0.00000000 0.00000000 0.00000000 0.00000000 32.33000000 0.07270170 -0.01575020 0.00000000 0.00000000 0.00000000 0.00000000 13.37000000 0.18983900 -0.04295410 0.00000000 0.00000000 0.00000000 0.00000000 5.80000000 0.33567200 -0.07525740 0.00000000 0.00000000 0.00000000 0.00000000 2.55900000 0.37936500 -0.09714460 0.00000000 0.00000000 0.00000000 0.00000000 1.12400000 0.20119300 -0.02275070 0.00000000 0.00000000 0.00000000 0.00000000 0.39880000 0.02085150 0.29198800 1.00000000 0.00000000 0.00000000 0.00000000 0.15330000 -0.00170258 0.55067000 0.00000000 1.00000000 0.00000000 0.00000000 0.05728000 0.00075005 0.29761800 0.00000000 0.00000000 1.00000000 0.00000000 0.02000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 2.64500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.60800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.27200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04140000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.21200000 1.00000000 0.00000000 0.00000000 0.54100000 0.00000000 1.00000000 0.00000000 0.84600000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.46100000 1.00000000 0.00000000 0.21200000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ PHOSPHORUS Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 615200.00000 0.00002475 -0.00000672 0.00000185 0.00000000 0.00000000 0.00000000 0.00000000 92120.00000 0.00019247 -0.00005223 0.00001434 0.00000000 0.00000000 0.00000000 0.00000000 20950.00000 0.00101202 -0.00027536 0.00007572 0.00000000 0.00000000 0.00000000 0.00000000 5920.00000000 0.00427261 -0.00116307 0.00031920 0.00000000 0.00000000 0.00000000 0.00000000 1922.00000000 0.01541610 -0.00424281 0.00116851 0.00000000 0.00000000 0.00000000 0.00000000 688.00000000 0.04859760 -0.01361140 0.00374267 0.00000000 0.00000000 0.00000000 0.00000000 265.00000000 0.13006000 -0.03851140 0.01068170 0.00000000 0.00000000 0.00000000 0.00000000 108.20000000 0.27451400 -0.09066430 0.02526570 0.00000000 0.00000000 0.00000000 0.00000000 46.22000000 0.38540200 -0.16658400 0.04792830 0.00000000 0.00000000 0.00000000 0.00000000 20.23000000 0.25593400 -0.16144700 0.04770960 0.00000000 0.00000000 0.00000000 0.00000000 7.85900000 0.03912370 0.14678100 -0.04665250 0.00000000 0.00000000 0.00000000 0.00000000 3.54700000 -0.00368010 0.56668200 -0.23496800 0.00000000 0.00000000 0.00000000 0.00000000 1.56400000 0.00208211 0.41643300 -0.31133700 0.00000000 0.00000000 0.00000000 0.00000000 0.48880000 -0.00078848 0.03438440 0.25710900 1.00000000 0.00000000 0.00000000 0.00000000 0.22660000 0.00045405 -0.00780638 0.65365500 0.00000000 1.00000000 0.00000000 0.00000000 0.09331000 -0.00012664 0.00192259 0.29421200 0.00000000 0.00000000 1.00000000 0.00000000 0.03540000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1367.00000000 0.00042102 -0.00010083 0.00000000 0.00000000 0.00000000 0.00000000 324.00000000 0.00360985 -0.00085450 0.00000000 0.00000000 0.00000000 0.00000000 104.60000000 0.01892170 -0.00457116 0.00000000 0.00000000 0.00000000 0.00000000 39.37000000 0.07055600 -0.01703270 0.00000000 0.00000000 0.00000000 0.00000000 16.26000000 0.18815700 -0.04752040 0.00000000 0.00000000 0.00000000 0.00000000 7.05600000 0.33870900 -0.08527860 0.00000000 0.00000000 0.00000000 0.00000000 3.13000000 0.38194300 -0.10967600 0.00000000 0.00000000 0.00000000 0.00000000 1.39400000 0.19526100 -0.01611810 0.00000000 0.00000000 0.00000000 0.00000000 0.51790000 0.01994160 0.32289300 1.00000000 0.00000000 0.00000000 0.00000000 0.20320000 -0.00135121 0.54573800 0.00000000 1.00000000 0.00000000 0.00000000 0.07698000 0.00051714 0.26853800 0.00000000 0.00000000 1.00000000 0.00000000 0.02720000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 3.34300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.80700000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.36500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.28000000 1.00000000 0.00000000 0.00000000 0.70300000 0.00000000 1.00000000 0.00000000 0.10900000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.59700000 1.00000000 0.00000000 0.25000000 0.00000000 1.00000000 a 16 $ SULFUR (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ SULFUR Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 727800.00000 0.00002360 -0.00000652 0.00000189 0.00000000 0.00000000 0.00000000 0.00000000 109000.00000 0.00018348 -0.00005066 0.00001469 0.00000000 0.00000000 0.00000000 0.00000000 24800.00000 0.00096428 -0.00026683 0.00007755 0.00000000 0.00000000 0.00000000 0.00000000 7014.00000000 0.00406537 -0.00112601 0.00032651 0.00000000 0.00000000 0.00000000 0.00000000 2278.00000000 0.01469730 -0.00411186 0.00119686 0.00000000 0.00000000 0.00000000 0.00000000 814.70000000 0.04650810 -0.01324540 0.00384799 0.00000000 0.00000000 0.00000000 0.00000000 313.40000000 0.12550800 -0.03770040 0.01105390 0.00000000 0.00000000 0.00000000 0.00000000 127.70000000 0.26843300 -0.08985540 0.02646450 0.00000000 0.00000000 0.00000000 0.00000000 54.48000000 0.38480900 -0.16709800 0.05087710 0.00000000 0.00000000 0.00000000 0.00000000 23.85000000 0.26537200 -0.16935400 0.05300300 0.00000000 0.00000000 0.00000000 0.00000000 9.42800000 0.04373260 0.12782400 -0.04255180 0.00000000 0.00000000 0.00000000 0.00000000 4.29000000 -0.00378807 0.56486200 -0.25085300 0.00000000 0.00000000 0.00000000 0.00000000 1.90900000 0.00218083 0.43176700 -0.33315200 0.00000000 0.00000000 0.00000000 0.00000000 0.62700000 -0.00083694 0.03893980 0.26379600 1.00000000 0.00000000 0.00000000 0.00000000 0.28730000 0.00044809 -0.00730260 0.66684900 0.00000000 1.00000000 0.00000000 0.00000000 0.11720000 -0.00012529 0.00192327 0.28845100 0.00000000 0.00000000 1.00000000 0.00000000 0.04280000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1546.00000000 0.00044118 -0.00011311 0.00000000 0.00000000 0.00000000 0.00000000 366.40000000 0.00377571 -0.00095858 0.00000000 0.00000000 0.00000000 0.00000000 118.40000000 0.01983600 -0.00513471 0.00000000 0.00000000 0.00000000 0.00000000 44.53000000 0.07420630 -0.01926410 0.00000000 0.00000000 0.00000000 0.00000000 18.38000000 0.19732700 -0.05359800 0.00000000 0.00000000 0.00000000 0.00000000 7.96500000 0.35185100 -0.09603330 0.00000000 0.00000000 0.00000000 0.00000000 3.54100000 0.37868700 -0.11818300 0.00000000 0.00000000 0.00000000 0.00000000 1.59100000 0.17093100 0.00923194 0.00000000 0.00000000 0.00000000 0.00000000 0.62050000 0.01515870 0.35884100 1.00000000 0.00000000 0.00000000 0.00000000 0.24200000 0.00006720 0.52581800 0.00000000 1.00000000 0.00000000 0.00000000 0.09014000 0.00040549 0.24887200 0.00000000 0.00000000 1.00000000 0.00000000 0.03170000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 4.15900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.01900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.46400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.19400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07220000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.33500000 1.00000000 0.00000000 0.00000000 0.86900000 0.00000000 1.00000000 0.00000000 0.14000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.68300000 1.00000000 0.00000000 0.29700000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ CHLORINE Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 834900.00000 0.00002317 -0.00000650 0.00000197 0.00000000 0.00000000 0.00000000 0.00000000 125000.00000 0.00018015 -0.00005049 0.00001526 0.00000000 0.00000000 0.00000000 0.00000000 28430.00000 0.00094778 -0.00026611 0.00008061 0.00000000 0.00000000 0.00000000 0.00000000 8033.00000000 0.00400139 -0.00112499 0.00033996 0.00000000 0.00000000 0.00000000 0.00000000 2608.00000000 0.01446290 -0.00410497 0.00124551 0.00000000 0.00000000 0.00000000 0.00000000 933.90000000 0.04565860 -0.01319870 0.00399612 0.00000000 0.00000000 0.00000000 0.00000000 360.00000000 0.12324800 -0.03753420 0.01147510 0.00000000 0.00000000 0.00000000 0.00000000 147.00000000 0.26436900 -0.08972330 0.02755040 0.00000000 0.00000000 0.00000000 0.00000000 62.88000000 0.38298900 -0.16767100 0.05329170 0.00000000 0.00000000 0.00000000 0.00000000 27.60000000 0.27093400 -0.17476300 0.05712460 0.00000000 0.00000000 0.00000000 0.00000000 11.08000000 0.04714040 0.11490900 -0.03952010 0.00000000 0.00000000 0.00000000 0.00000000 5.07500000 -0.00371766 0.56361800 -0.26434300 0.00000000 0.00000000 0.00000000 0.00000000 2.27800000 0.00219158 0.44160600 -0.34929100 0.00000000 0.00000000 0.00000000 0.00000000 0.77750000 -0.00084985 0.04266970 0.26967100 1.00000000 0.00000000 0.00000000 0.00000000 0.35270000 0.00042466 -0.00667229 0.67607300 0.00000000 1.00000000 0.00000000 0.00000000 0.14310000 -0.00012002 0.00190729 0.28467900 0.00000000 0.00000000 1.00000000 0.00000000 0.05190000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1703.00000000 0.00047404 -0.00012827 0.00000000 0.00000000 0.00000000 0.00000000 403.60000000 0.00406412 -0.00109356 0.00000000 0.00000000 0.00000000 0.00000000 130.30000000 0.02133550 -0.00583429 0.00000000 0.00000000 0.00000000 0.00000000 49.05000000 0.07946110 -0.02192580 0.00000000 0.00000000 0.00000000 0.00000000 20.26000000 0.20892700 -0.06013850 0.00000000 0.00000000 0.00000000 0.00000000 8.78700000 0.36494500 -0.10692900 0.00000000 0.00000000 0.00000000 0.00000000 3.91900000 0.37172500 -0.12245400 0.00000000 0.00000000 0.00000000 0.00000000 1.76500000 0.14629200 0.03836190 0.00000000 0.00000000 0.00000000 0.00000000 0.72070000 0.01079060 0.38525600 1.00000000 0.00000000 0.00000000 0.00000000 0.28390000 0.00117004 0.50726500 0.00000000 1.00000000 0.00000000 0.00000000 0.10600000 0.00033941 0.22721800 0.00000000 0.00000000 1.00000000 0.00000000 0.03760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 5.19100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.27600000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.58300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.24300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09120000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.42300000 1.00000000 0.00000000 0.00000000 1.08900000 0.00000000 1.00000000 0.00000000 0.21700000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.82700000 1.00000000 0.00000000 0.37800000 0.00000000 1.00000000 a 18 $ ARGON (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ ARGON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 17 7 0 950600.00000 0.00002275 -0.00000646 0.00000202 0.00000000 0.00000000 0.00000000 0.00000000 142300.00000 0.00017694 -0.00005023 0.00001569 0.00000000 0.00000000 0.00000000 0.00000000 32360.00000 0.00093128 -0.00026480 0.00008286 0.00000000 0.00000000 0.00000000 0.00000000 9145.00000000 0.00392860 -0.00111895 0.00034926 0.00000000 0.00000000 0.00000000 0.00000000 2970.00000000 0.01420640 -0.00408276 0.00127976 0.00000000 0.00000000 0.00000000 0.00000000 1064.00000000 0.04481140 -0.01312160 0.00410365 0.00000000 0.00000000 0.00000000 0.00000000 410.80000000 0.12100100 -0.03728550 0.01177890 0.00000000 0.00000000 0.00000000 0.00000000 168.00000000 0.26057900 -0.08947090 0.02838680 0.00000000 0.00000000 0.00000000 0.00000000 71.99000000 0.38136400 -0.16805400 0.05524060 0.00000000 0.00000000 0.00000000 0.00000000 31.67000000 0.27605800 -0.17959400 0.06074920 0.00000000 0.00000000 0.00000000 0.00000000 12.89000000 0.05051790 0.10295300 -0.03620120 0.00000000 0.00000000 0.00000000 0.00000000 5.92900000 -0.00359866 0.56263000 -0.27539800 0.00000000 0.00000000 0.00000000 0.00000000 2.67800000 0.00218798 0.45035500 -0.36284500 0.00000000 0.00000000 0.00000000 0.00000000 0.94160000 -0.00086236 0.04606070 0.27311800 1.00000000 0.00000000 0.00000000 0.00000000 0.42390000 0.00040523 -0.00603691 0.68289900 0.00000000 1.00000000 0.00000000 0.00000000 0.17140000 -0.00011616 0.00188744 0.28341700 0.00000000 0.00000000 1.00000000 0.00000000 0.06100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 1890.00000000 0.00049575 -0.00013886 0.00000000 0.00000000 0.00000000 0.00000000 447.80000000 0.00425172 -0.00118870 0.00000000 0.00000000 0.00000000 0.00000000 144.60000000 0.02232770 -0.00632553 0.00000000 0.00000000 0.00000000 0.00000000 54.46000000 0.08308780 -0.02388130 0.00000000 0.00000000 0.00000000 0.00000000 22.51000000 0.21711000 -0.06492380 0.00000000 0.00000000 0.00000000 0.00000000 9.77400000 0.37450700 -0.11544400 0.00000000 0.00000000 0.00000000 0.00000000 4.36800000 0.36644500 -0.12365100 0.00000000 0.00000000 0.00000000 0.00000000 1.95900000 0.12924500 0.06490550 0.00000000 0.00000000 0.00000000 0.00000000 0.82600000 0.00692249 0.40363300 1.00000000 0.00000000 0.00000000 0.00000000 0.32970000 0.00083615 0.49059200 0.00000000 1.00000000 0.00000000 0.00000000 0.12420000 -0.00015267 0.20852800 0.00000000 0.00000000 1.00000000 0.00000000 0.04350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 6.31500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.56200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.71500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.29700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.54300000 1.00000000 0.00000000 0.00000000 1.32500000 0.00000000 1.00000000 0.00000000 0.29400000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 1.00700000 1.00000000 0.00000000 0.45900000 0.00000000 1.00000000 ergo-3.8/basis/cc-pwCVTZ0000644000175000017500000010364013427502153012013 00000000000000$ Basis = cc-pwCVTZ $ $Elements supported $ H He B C N O F Ne Al Si P S Cl Ar $Elements References $-------- ---------- $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ Polarization and/or diffuse functions $Elements References $-------- ---------- $B - Ne: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Al - Ar: $ ************************************************************************ a 1 $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 5 3 0 33.8700000 0.00606800 0.00000000 0.00000000 5.0950000 0.04530800 0.00000000 0.00000000 1.1590000 0.20282200 0.00000000 0.00000000 0.3258000 0.50390300 1.00000000 0.00000000 0.1027000 0.38342100 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 1.4070000 1.00000000 0.00000000 0.3880000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.0570000 1.00000000 a 2 $ HELIUM (6s,2p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 6 3 0 234.0000000 0.00258700 0.00000000 0.00000000 35.1600000 0.01953300 0.00000000 0.00000000 7.9890000 0.09099800 0.00000000 0.00000000 2.2120000 0.27205000 0.00000000 0.00000000 0.6669000 0.47806500 1.00000000 0.00000000 0.2089000 0.30773700 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 3.0440000 1.00000000 0.00000000 0.7580000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.9650000 1.00000000 a 5 $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ BORON Tight (2s,2p,1d) $ S-TYPE FUNCTIONS 12 6 0 5473.00000000 0.00055500 -0.00011200 0.00000000 0.00000000 0.00000000 0.00000000 820.90000000 0.00429100 -0.00086800 0.00000000 0.00000000 0.00000000 0.00000000 186.80000000 0.02194900 -0.00448400 0.00000000 0.00000000 0.00000000 0.00000000 52.83000000 0.08444100 -0.01768300 0.00000000 0.00000000 0.00000000 0.00000000 17.08000000 0.23855700 -0.05363900 0.00000000 0.00000000 0.00000000 0.00000000 5.99900000 0.43507200 -0.11900500 0.00000000 0.00000000 0.00000000 0.00000000 2.20800000 0.34195500 -0.16582400 0.00000000 0.00000000 0.00000000 0.00000000 0.58790000 0.03685600 0.12010700 1.00000000 0.00000000 0.00000000 0.00000000 0.24150000 -0.00954500 0.59598100 0.00000000 0.00000000 0.00000000 0.00000000 0.08610000 0.00236800 0.41102100 0.00000000 1.00000000 0.00000000 0.00000000 2.45400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 6.43000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 12.05000000 0.01311800 0.00000000 0.00000000 0.00000000 0.00000000 2.61300000 0.07989600 0.00000000 0.00000000 0.00000000 0.00000000 0.74750000 0.27727500 0.00000000 0.00000000 0.00000000 0.00000000 0.23850000 0.50427000 1.00000000 0.00000000 0.00000000 0.00000000 0.07698000 0.35368000 0.00000000 1.00000000 0.00000000 0.00000000 3.49800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 14.37200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.66100000 1.00000000 0.00000000 0.00000000 0.19900000 0.00000000 1.00000000 0.00000000 3.02900000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.49000000 1.00000000 a 6 $ CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ CARBON Tight (2s,2p,1d) $ S-TYPE FUNCTIONS 12 6 0 8236.00000000 0.00053100 -0.00011300 0.00000000 0.00000000 0.00000000 0.00000000 1235.00000000 0.00410800 -0.00087800 0.00000000 0.00000000 0.00000000 0.00000000 280.80000000 0.02108700 -0.00454000 0.00000000 0.00000000 0.00000000 0.00000000 79.27000000 0.08185300 -0.01813300 0.00000000 0.00000000 0.00000000 0.00000000 25.59000000 0.23481700 -0.05576000 0.00000000 0.00000000 0.00000000 0.00000000 8.99700000 0.43440100 -0.12689500 0.00000000 0.00000000 0.00000000 0.00000000 3.31900000 0.34612900 -0.17035200 0.00000000 0.00000000 0.00000000 0.00000000 0.90590000 0.03937800 0.14038200 1.00000000 0.00000000 0.00000000 0.00000000 0.36430000 -0.00898300 0.59868400 0.00000000 0.00000000 0.00000000 0.00000000 0.12850000 0.00238500 0.39538900 0.00000000 1.00000000 0.00000000 0.00000000 3.47400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 8.82800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 18.71000000 0.01403100 0.00000000 0.00000000 0.00000000 0.00000000 4.13300000 0.08686600 0.00000000 0.00000000 0.00000000 0.00000000 1.20000000 0.29021600 0.00000000 0.00000000 0.00000000 0.00000000 0.38270000 0.50100800 1.00000000 0.00000000 0.00000000 0.00000000 0.12090000 0.34340600 0.00000000 1.00000000 0.00000000 0.00000000 5.44200000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 21.55200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.09700000 1.00000000 0.00000000 0.00000000 0.31800000 0.00000000 1.00000000 0.00000000 4.95000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.76100000 1.00000000 a 7 $ NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NITROGEN Tight (2s,2p,1d) $ S-TYPE FUNCTIONS 12 6 0 11420.00000 0.00052300 -0.00011500 0.00000000 0.00000000 0.00000000 0.00000000 1712.00000000 0.00404500 -0.00089500 0.00000000 0.00000000 0.00000000 0.00000000 389.30000000 0.02077500 -0.00462400 0.00000000 0.00000000 0.00000000 0.00000000 110.00000000 0.08072700 -0.01852800 0.00000000 0.00000000 0.00000000 0.00000000 35.57000000 0.23307400 -0.05733900 0.00000000 0.00000000 0.00000000 0.00000000 12.54000000 0.43350100 -0.13207600 0.00000000 0.00000000 0.00000000 0.00000000 4.64400000 0.34747200 -0.17251000 0.00000000 0.00000000 0.00000000 0.00000000 1.29300000 0.04126200 0.15181400 1.00000000 0.00000000 0.00000000 0.00000000 0.51180000 -0.00850800 0.59994400 0.00000000 0.00000000 0.00000000 0.00000000 0.17870000 0.00238400 0.38746200 0.00000000 1.00000000 0.00000000 0.00000000 4.73300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 11.80700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 26.63000000 0.01467000 0.00000000 0.00000000 0.00000000 0.00000000 5.94800000 0.09176400 0.00000000 0.00000000 0.00000000 0.00000000 1.74200000 0.29868300 0.00000000 0.00000000 0.00000000 0.00000000 0.55500000 0.49848700 1.00000000 0.00000000 0.00000000 0.00000000 0.17250000 0.33702300 0.00000000 1.00000000 0.00000000 0.00000000 7.74300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 29.81800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.65400000 1.00000000 0.00000000 0.00000000 0.46900000 0.00000000 1.00000000 0.00000000 7.35200000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.09300000 1.00000000 a 8 $ OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ OXYGEN Tight (2s,2p,1d) $ S-TYPE FUNCTIONS 12 6 0 15330.00000 0.00050800 -0.00011500 0.00000000 0.00000000 0.00000000 0.00000000 2299.00000000 0.00392900 -0.00089500 0.00000000 0.00000000 0.00000000 0.00000000 522.40000000 0.02024300 -0.00463600 0.00000000 0.00000000 0.00000000 0.00000000 147.30000000 0.07918100 -0.01872400 0.00000000 0.00000000 0.00000000 0.00000000 47.55000000 0.23068700 -0.05846300 0.00000000 0.00000000 0.00000000 0.00000000 16.76000000 0.43311800 -0.13646300 0.00000000 0.00000000 0.00000000 0.00000000 6.20700000 0.35026000 -0.17574000 0.00000000 0.00000000 0.00000000 0.00000000 1.75200000 0.04272800 0.16093400 1.00000000 0.00000000 0.00000000 0.00000000 0.68820000 -0.00815400 0.60341800 0.00000000 0.00000000 0.00000000 0.00000000 0.23840000 0.00238100 0.37876500 0.00000000 1.00000000 0.00000000 0.00000000 6.24500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 15.38100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 34.46000000 0.01592800 0.00000000 0.00000000 0.00000000 0.00000000 7.74900000 0.09974000 0.00000000 0.00000000 0.00000000 0.00000000 2.28000000 0.31049200 0.00000000 0.00000000 0.00000000 0.00000000 0.71560000 0.49102600 1.00000000 0.00000000 0.00000000 0.00000000 0.21400000 0.33633700 0.00000000 1.00000000 0.00000000 0.00000000 10.21600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 38.48400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.31400000 1.00000000 0.00000000 0.00000000 0.64500000 0.00000000 1.00000000 0.00000000 10.23800000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.42800000 1.00000000 a 9 $ FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ FLUORINE Tight (2s,2p,1d) $ S-TYPE FUNCTIONS 12 6 0 19500.00000 0.00050700 -0.00011700 0.00000000 0.00000000 0.00000000 0.00000000 2923.00000000 0.00392300 -0.00091200 0.00000000 0.00000000 0.00000000 0.00000000 664.50000000 0.02020000 -0.00471700 0.00000000 0.00000000 0.00000000 0.00000000 187.50000000 0.07901000 -0.01908600 0.00000000 0.00000000 0.00000000 0.00000000 60.62000000 0.23043900 -0.05965500 0.00000000 0.00000000 0.00000000 0.00000000 21.42000000 0.43287200 -0.14001000 0.00000000 0.00000000 0.00000000 0.00000000 7.95000000 0.34996400 -0.17678200 0.00000000 0.00000000 0.00000000 0.00000000 2.25700000 0.04323300 0.17162500 1.00000000 0.00000000 0.00000000 0.00000000 0.88150000 -0.00789200 0.60504300 0.00000000 0.00000000 0.00000000 0.00000000 0.30410000 0.00238400 0.36951200 0.00000000 1.00000000 0.00000000 0.00000000 7.94000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 19.36400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 43.88000000 0.01666500 0.00000000 0.00000000 0.00000000 0.00000000 9.92600000 0.10447200 0.00000000 0.00000000 0.00000000 0.00000000 2.93000000 0.31726000 0.00000000 0.00000000 0.00000000 0.00000000 0.91320000 0.48734300 1.00000000 0.00000000 0.00000000 0.00000000 0.26720000 0.33460400 0.00000000 1.00000000 0.00000000 0.00000000 13.06900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 48.32500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.10700000 1.00000000 0.00000000 0.00000000 0.85500000 0.00000000 1.00000000 0.00000000 13.64400000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.91700000 1.00000000 a 10 $ NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NEON Tight (2s,2p,1d) $ S-TYPE FUNCTIONS 12 6 0 24350.00000 0.00050200 -0.00011800 0.00000000 0.00000000 0.00000000 0.00000000 3650.00000000 0.00388100 -0.00091500 0.00000000 0.00000000 0.00000000 0.00000000 829.60000000 0.01999700 -0.00473700 0.00000000 0.00000000 0.00000000 0.00000000 234.00000000 0.07841800 -0.01923300 0.00000000 0.00000000 0.00000000 0.00000000 75.61000000 0.22967600 -0.06036900 0.00000000 0.00000000 0.00000000 0.00000000 26.73000000 0.43272200 -0.14250800 0.00000000 0.00000000 0.00000000 0.00000000 9.92700000 0.35064200 -0.17771000 0.00000000 0.00000000 0.00000000 0.00000000 2.83600000 0.04391100 0.17735200 1.00000000 0.00000000 0.00000000 0.00000000 1.10200000 -0.00764500 0.60583600 0.00000000 0.00000000 0.00000000 0.00000000 0.37820000 0.00237500 0.36510900 0.00000000 1.00000000 0.00000000 0.00000000 9.88300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 23.82900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 54.70000000 0.01715100 0.00000000 0.00000000 0.00000000 0.00000000 12.43000000 0.10765600 0.00000000 0.00000000 0.00000000 0.00000000 3.67900000 0.32168100 0.00000000 0.00000000 0.00000000 0.00000000 1.14300000 0.48523200 1.00000000 0.00000000 0.00000000 0.00000000 0.33000000 0.33258400 0.00000000 1.00000000 0.00000000 0.00000000 16.27500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 59.24200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 4.01400000 1.00000000 0.00000000 0.00000000 1.09600000 0.00000000 1.00000000 0.00000000 17.52800000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.54400000 1.00000000 a 13 $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ALUMINUM Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 205500.00000 0.00006788 -0.00001764 0.00000407 0.00000000 0.00000000 0.00000000 0.00000000 30780.00000 0.00052715 -0.00013720 0.00003166 0.00000000 0.00000000 0.00000000 0.00000000 7006.00000000 0.00276203 -0.00071891 0.00016612 0.00000000 0.00000000 0.00000000 0.00000000 1985.00000000 0.01147280 -0.00301146 0.00069499 0.00000000 0.00000000 0.00000000 0.00000000 649.10000000 0.03981880 -0.01060140 0.00245511 0.00000000 0.00000000 0.00000000 0.00000000 235.00000000 0.11504000 -0.03213450 0.00744598 0.00000000 0.00000000 0.00000000 0.00000000 91.62000000 0.26088700 -0.08031560 0.01882530 0.00000000 0.00000000 0.00000000 0.00000000 37.67000000 0.39638600 -0.15679400 0.03727720 0.00000000 0.00000000 0.00000000 0.00000000 15.91000000 0.28459700 -0.16837600 0.04194960 0.00000000 0.00000000 0.00000000 0.00000000 5.85000000 0.04445830 0.12687900 -0.03543750 0.00000000 0.00000000 0.00000000 0.00000000 2.54200000 -0.00489838 0.56149400 -0.17513200 0.00000000 0.00000000 0.00000000 0.00000000 1.05700000 0.00261253 0.43661300 -0.27620300 0.00000000 0.00000000 0.00000000 0.00000000 0.29310000 -0.00108915 0.03572930 0.10872900 1.00000000 0.00000000 0.00000000 0.00000000 0.14550000 0.00072207 -0.01145630 0.65280900 0.00000000 0.00000000 0.00000000 0.00000000 0.05650000 -0.00017849 0.00220201 0.39458700 0.00000000 1.00000000 0.00000000 0.00000000 0.99500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 6.56200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 444.40000000 0.00162786 -0.00028634 0.00000000 0.00000000 0.00000000 0.00000000 105.10000000 0.01306870 -0.00242308 0.00000000 0.00000000 0.00000000 0.00000000 33.47000000 0.06123410 -0.01086580 0.00000000 0.00000000 0.00000000 0.00000000 12.33000000 0.18787000 -0.03643070 0.00000000 0.00000000 0.00000000 0.00000000 4.86900000 0.36045200 -0.06410740 0.00000000 0.00000000 0.00000000 0.00000000 1.96100000 0.40845400 -0.09722390 0.00000000 0.00000000 0.00000000 0.00000000 0.78340000 0.18864000 0.01474370 1.00000000 0.00000000 0.00000000 0.00000000 0.18880000 0.00976514 0.50344800 0.00000000 0.00000000 0.00000000 0.00000000 0.05557000 -0.00115057 0.59798400 0.00000000 1.00000000 0.00000000 0.00000000 1.81100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.87100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.10900000 1.00000000 0.00000000 0.00000000 0.00000000 0.33300000 0.00000000 1.00000000 0.00000000 0.00000000 1.35800000 0.00000000 0.00000000 1.00000000 0.00000000 5.48700000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.24400000 1.00000000 0.00000000 1.47000000 0.00000000 1.00000000 a 14 $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SILICON Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 254900.00000 0.00006251 -0.00001664 0.00000426 0.00000000 0.00000000 0.00000000 0.00000000 38190.00000 0.00048555 -0.00012931 0.00003311 0.00000000 0.00000000 0.00000000 0.00000000 8690.00000000 0.00254516 -0.00067883 0.00017401 0.00000000 0.00000000 0.00000000 0.00000000 2462.00000000 0.01058660 -0.00284117 0.00072757 0.00000000 0.00000000 0.00000000 0.00000000 804.80000000 0.03687870 -0.01005510 0.00258333 0.00000000 0.00000000 0.00000000 0.00000000 291.30000000 0.10747900 -0.03057740 0.00786354 0.00000000 0.00000000 0.00000000 0.00000000 113.60000000 0.24793600 -0.07772560 0.02021550 0.00000000 0.00000000 0.00000000 0.00000000 46.75000000 0.39092700 -0.15423600 0.04073200 0.00000000 0.00000000 0.00000000 0.00000000 19.82000000 0.30202600 -0.18036800 0.04993580 0.00000000 0.00000000 0.00000000 0.00000000 7.70800000 0.05592360 0.07982180 -0.02493960 0.00000000 0.00000000 0.00000000 0.00000000 3.34000000 -0.00402406 0.54744100 -0.19035000 0.00000000 0.00000000 0.00000000 0.00000000 1.40200000 0.00258030 0.48011900 -0.31835000 0.00000000 0.00000000 0.00000000 0.00000000 0.43870000 -0.00103821 0.04748460 0.09480360 1.00000000 0.00000000 0.00000000 0.00000000 0.20700000 0.00060793 -0.01069960 0.68118000 0.00000000 0.00000000 0.00000000 0.00000000 0.07944000 -0.00015402 0.00219871 0.39567200 0.00000000 1.00000000 0.00000000 0.00000000 1.33600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 8.25200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 481.50000000 0.00192045 -0.00040522 0.00000000 0.00000000 0.00000000 0.00000000 113.90000000 0.01535520 -0.00335896 0.00000000 0.00000000 0.00000000 0.00000000 36.23000000 0.07139910 -0.01528600 0.00000000 0.00000000 0.00000000 0.00000000 13.34000000 0.21305200 -0.04892180 0.00000000 0.00000000 0.00000000 0.00000000 5.25200000 0.39035400 -0.08550080 0.00000000 0.00000000 0.00000000 0.00000000 2.12000000 0.39372100 -0.11213700 0.00000000 0.00000000 0.00000000 0.00000000 0.85610000 0.13256500 0.06182740 1.00000000 0.00000000 0.00000000 0.00000000 0.25280000 0.00395630 0.55191900 0.00000000 0.00000000 0.00000000 0.00000000 0.07889000 0.00033162 0.52349200 0.00000000 1.00000000 0.00000000 0.00000000 2.31100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 5.93600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.15900000 1.00000000 0.00000000 0.00000000 0.00000000 0.48100000 0.00000000 1.00000000 0.00000000 0.00000000 1.81400000 0.00000000 0.00000000 1.00000000 0.00000000 7.20300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.33600000 1.00000000 0.00000000 1.76300000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ PHOSPHORUS Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 312400.00000 0.00005770 -0.00001567 0.00000431 0.00000000 0.00000000 0.00000000 0.00000000 46800.00000 0.00044830 -0.00012172 0.00003342 0.00000000 0.00000000 0.00000000 0.00000000 10650.00000 0.00234939 -0.00063967 0.00017589 0.00000000 0.00000000 0.00000000 0.00000000 3018.00000000 0.00978265 -0.00267426 0.00073434 0.00000000 0.00000000 0.00000000 0.00000000 986.80000000 0.03414670 -0.00949831 0.00261775 0.00000000 0.00000000 0.00000000 0.00000000 357.40000000 0.10020400 -0.02893490 0.00797852 0.00000000 0.00000000 0.00000000 0.00000000 139.60000000 0.23437200 -0.07451210 0.02079400 0.00000000 0.00000000 0.00000000 0.00000000 57.63000000 0.38243400 -0.14993800 0.04244460 0.00000000 0.00000000 0.00000000 0.00000000 24.60000000 0.31808800 -0.18946700 0.05634360 0.00000000 0.00000000 0.00000000 0.00000000 10.12000000 0.07077880 0.03632700 -0.01273580 0.00000000 0.00000000 0.00000000 0.00000000 4.28300000 -0.00181799 0.52881600 -0.19649500 0.00000000 0.00000000 0.00000000 0.00000000 1.80500000 0.00216180 0.51911500 -0.35355500 0.00000000 0.00000000 0.00000000 0.00000000 0.61580000 -0.00083474 0.06055470 0.07414070 1.00000000 0.00000000 0.00000000 0.00000000 0.27820000 0.00043230 -0.00925695 0.70091200 0.00000000 0.00000000 0.00000000 0.00000000 0.10550000 -0.00011425 0.00210372 0.40473900 0.00000000 1.00000000 0.00000000 0.00000000 1.73000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 10.06900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 504.90000000 0.00233728 -0.00055524 0.00000000 0.00000000 0.00000000 0.00000000 119.40000000 0.01854100 -0.00445913 0.00000000 0.00000000 0.00000000 0.00000000 37.96000000 0.08496930 -0.02063500 0.00000000 0.00000000 0.00000000 0.00000000 13.95000000 0.24461500 -0.06176940 0.00000000 0.00000000 0.00000000 0.00000000 5.45700000 0.42276600 -0.10892400 0.00000000 0.00000000 0.00000000 0.00000000 2.17700000 0.36843900 -0.10559900 0.00000000 0.00000000 0.00000000 0.00000000 0.80100000 0.07727340 0.15348300 1.00000000 0.00000000 0.00000000 0.00000000 0.28770000 -0.00379005 0.57698100 0.00000000 0.00000000 0.00000000 0.00000000 0.09714000 0.00159939 0.42243900 0.00000000 1.00000000 0.00000000 0.00000000 2.40100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 6.09000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.21600000 1.00000000 0.00000000 0.00000000 0.00000000 0.65200000 0.00000000 1.00000000 0.00000000 0.00000000 2.32800000 0.00000000 0.00000000 1.00000000 0.00000000 9.09700000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.45200000 1.00000000 0.00000000 2.12200000 0.00000000 1.00000000 a 16 $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SULFUR Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 374100.00000 0.00005421 -0.00001498 0.00000435 0.00000000 0.00000000 0.00000000 0.00000000 56050.00000 0.00042085 -0.00011620 0.00003371 0.00000000 0.00000000 0.00000000 0.00000000 12760.00000 0.00220698 -0.00061158 0.00017767 0.00000000 0.00000000 0.00000000 0.00000000 3615.00000000 0.00919258 -0.00255370 0.00074112 0.00000000 0.00000000 0.00000000 0.00000000 1183.00000000 0.03211230 -0.00908708 0.00264591 0.00000000 0.00000000 0.00000000 0.00000000 428.80000000 0.09466830 -0.02770450 0.00807487 0.00000000 0.00000000 0.00000000 0.00000000 167.80000000 0.22363000 -0.07200200 0.02122760 0.00000000 0.00000000 0.00000000 0.00000000 69.47000000 0.37439300 -0.14643900 0.04383230 0.00000000 0.00000000 0.00000000 0.00000000 29.84000000 0.32910800 -0.19515000 0.06127160 0.00000000 0.00000000 0.00000000 0.00000000 12.72000000 0.08470380 0.00819193 -0.00361510 0.00000000 0.00000000 0.00000000 0.00000000 5.24400000 0.00044085 0.51660100 -0.20451000 0.00000000 0.00000000 0.00000000 0.00000000 2.21900000 0.00164827 0.54217800 -0.38187100 0.00000000 0.00000000 0.00000000 0.00000000 0.77670000 -0.00062233 0.06884300 0.08268440 1.00000000 0.00000000 0.00000000 0.00000000 0.34900000 0.00030131 -0.00918072 0.71414700 0.00000000 0.00000000 0.00000000 0.00000000 0.13220000 -0.00008413 0.00226832 0.39379100 0.00000000 1.00000000 0.00000000 0.00000000 2.12000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 11.92000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 574.40000000 0.00242264 -0.00062010 0.00000000 0.00000000 0.00000000 0.00000000 135.80000000 0.01927960 -0.00493882 0.00000000 0.00000000 0.00000000 0.00000000 43.19000000 0.08854010 -0.02326470 0.00000000 0.00000000 0.00000000 0.00000000 15.87000000 0.25465400 -0.06851950 0.00000000 0.00000000 0.00000000 0.00000000 6.20800000 0.43398400 -0.12389600 0.00000000 0.00000000 0.00000000 0.00000000 2.48300000 0.35495300 -0.09694990 0.00000000 0.00000000 0.00000000 0.00000000 0.86880000 0.06189410 0.22821500 1.00000000 0.00000000 0.00000000 0.00000000 0.32290000 -0.00502977 0.56939400 0.00000000 0.00000000 0.00000000 0.00000000 0.10980000 0.00209813 0.36630200 0.00000000 1.00000000 0.00000000 0.00000000 2.65900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 6.64700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.26900000 1.00000000 0.00000000 0.00000000 0.00000000 0.81900000 0.00000000 1.00000000 0.00000000 0.00000000 2.86400000 0.00000000 0.00000000 1.00000000 0.00000000 11.07900000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.55700000 1.00000000 0.00000000 2.52800000 0.00000000 1.00000000 a 17 $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ CHLORINE Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 456100.00000 0.00004930 -0.00001383 0.00000419 0.00000000 0.00000000 0.00000000 0.00000000 68330.00000 0.00038303 -0.00010728 0.00003244 0.00000000 0.00000000 0.00000000 0.00000000 15550.00000 0.00200854 -0.00056508 0.00017111 0.00000000 0.00000000 0.00000000 0.00000000 4405.00000000 0.00838558 -0.00236135 0.00071418 0.00000000 0.00000000 0.00000000 0.00000000 1439.00000000 0.02947030 -0.00845886 0.00256705 0.00000000 0.00000000 0.00000000 0.00000000 520.40000000 0.08783250 -0.02596380 0.00788552 0.00000000 0.00000000 0.00000000 0.00000000 203.10000000 0.21147300 -0.06863620 0.02108670 0.00000000 0.00000000 0.00000000 0.00000000 83.96000000 0.36536400 -0.14187400 0.04422640 0.00000000 0.00000000 0.00000000 0.00000000 36.20000000 0.34088400 -0.19931900 0.06516700 0.00000000 0.00000000 0.00000000 0.00000000 15.83000000 0.10213300 -0.01956620 0.00603012 0.00000000 0.00000000 0.00000000 0.00000000 6.33400000 0.00311675 0.49974100 -0.20649500 0.00000000 0.00000000 0.00000000 0.00000000 2.69400000 0.00105751 0.56373600 -0.40587100 0.00000000 0.00000000 0.00000000 0.00000000 0.97680000 -0.00037800 0.07903250 0.07595580 1.00000000 0.00000000 0.00000000 0.00000000 0.43130000 0.00015614 -0.00835091 0.72566100 0.00000000 0.00000000 0.00000000 0.00000000 0.16250000 -0.00005141 0.00232456 0.39442300 0.00000000 1.00000000 0.00000000 0.00000000 2.56200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 13.94000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 663.30000000 0.00240448 -0.00065215 0.00000000 0.00000000 0.00000000 0.00000000 156.80000000 0.01921480 -0.00519445 0.00000000 0.00000000 0.00000000 0.00000000 49.98000000 0.08850970 -0.02469380 0.00000000 0.00000000 0.00000000 0.00000000 18.42000000 0.25602000 -0.07281670 0.00000000 0.00000000 0.00000000 0.00000000 7.24000000 0.43692700 -0.13403000 0.00000000 0.00000000 0.00000000 0.00000000 2.92200000 0.35033400 -0.09477420 0.00000000 0.00000000 0.00000000 0.00000000 1.02200000 0.05854950 0.26228900 1.00000000 0.00000000 0.00000000 0.00000000 0.38180000 -0.00458423 0.56466700 0.00000000 0.00000000 0.00000000 0.00000000 0.13010000 0.00226970 0.34125000 0.00000000 1.00000000 0.00000000 0.00000000 3.11700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 7.69300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.04600000 1.00000000 0.00000000 0.00000000 0.00000000 0.34400000 0.00000000 1.00000000 0.00000000 0.00000000 3.53700000 0.00000000 0.00000000 1.00000000 0.00000000 13.50600000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.70600000 1.00000000 0.00000000 3.01400000 0.00000000 1.00000000 a 18 $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ARGON Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 545000.00000 0.00004558 -0.00001296 0.00000405 0.00000000 0.00000000 0.00000000 0.00000000 81640.00000 0.00035411 -0.00010043 0.00003137 0.00000000 0.00000000 0.00000000 0.00000000 18580.00000 0.00185797 -0.00052958 0.00016565 0.00000000 0.00000000 0.00000000 0.00000000 5261.00000000 0.00776851 -0.00221396 0.00069166 0.00000000 0.00000000 0.00000000 0.00000000 1717.00000000 0.02742320 -0.00796845 0.00249790 0.00000000 0.00000000 0.00000000 0.00000000 619.90000000 0.08238360 -0.02458030 0.00771074 0.00000000 0.00000000 0.00000000 0.00000000 241.60000000 0.20123000 -0.06577980 0.02087140 0.00000000 0.00000000 0.00000000 0.00000000 99.79000000 0.35678100 -0.13794200 0.04439650 0.00000000 0.00000000 0.00000000 0.00000000 43.15000000 0.34956300 -0.20163000 0.06802240 0.00000000 0.00000000 0.00000000 0.00000000 19.14000000 0.11826600 -0.04128340 0.01413500 0.00000000 0.00000000 0.00000000 0.00000000 7.48800000 0.00560190 0.48468000 -0.20748900 0.00000000 0.00000000 0.00000000 0.00000000 3.20500000 0.00048347 0.57922400 -0.42504500 0.00000000 0.00000000 0.00000000 0.00000000 1.19600000 -0.00014809 0.08790830 0.07048550 1.00000000 0.00000000 0.00000000 0.00000000 0.52040000 0.00002920 -0.00727553 0.73362700 0.00000000 0.00000000 0.00000000 0.00000000 0.19540000 -0.00002316 0.00232884 0.39600500 0.00000000 1.00000000 0.00000000 0.00000000 3.04700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 16.12100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 761.80000000 0.00236976 -0.00066721 0.00000000 0.00000000 0.00000000 0.00000000 180.20000000 0.01901990 -0.00532717 0.00000000 0.00000000 0.00000000 0.00000000 57.50000000 0.08808070 -0.02554940 0.00000000 0.00000000 0.00000000 0.00000000 21.24000000 0.25637700 -0.07571970 0.00000000 0.00000000 0.00000000 0.00000000 8.38800000 0.43871100 -0.14113300 0.00000000 0.00000000 0.00000000 0.00000000 3.41600000 0.34756900 -0.09327680 0.00000000 0.00000000 0.00000000 0.00000000 1.20600000 0.05667400 0.28287200 1.00000000 0.00000000 0.00000000 0.00000000 0.45230000 -0.00523882 0.56245000 0.00000000 0.00000000 0.00000000 0.00000000 0.15450000 0.00164376 0.32505900 0.00000000 1.00000000 0.00000000 0.00000000 3.65900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 8.92700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.41000000 1.00000000 0.00000000 0.00000000 0.00000000 1.25400000 0.00000000 1.00000000 0.00000000 0.00000000 4.18100000 0.00000000 0.00000000 1.00000000 0.00000000 15.86000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.89000000 1.00000000 0.00000000 3.57200000 0.00000000 1.00000000 ergo-3.8/basis/Wachtersa+f0000755000175000017500000007255513427502153012452 00000000000000$Basis = Wachtersa+f $Elements supported $Sc Ti V Cr Mn Fe Co Ni Cu $ $ REFERENCE $Elements References $-------- ---------- $Sc - Cu: A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970). $ A. J. H. Wachters, IBM Tech. Rept. RJ584 (1969) $ F exponents: C. W. Bauschlicher, Jr. S. R. Langhoff and L. A. Barnes, $ J. Chem. Phys. 91, 2399 (1989). $ ************************************************************************ a 21 $ SCANDIUM (14s,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 188961.0000000 0.00025000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 28491.4000000 0.00193000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6572.4300000 0.00980000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1881.0300000 0.03940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 617.9790000 0.12532000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 225.1270000 0.29577000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 88.5664000 0.00000000 0.41900000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 36.5819000 0.00000000 0.24139000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11.0358000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.4906300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.1293500 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.4546130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0775330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0307900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1113.8200000 0.00223000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 266.2440000 0.01764000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.5763000 0.08123000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.5934000 0.00000000 0.24040000 0.00000000 0.00000000 0.00000000 0.00000000 13.2190000 0.00000000 0.42517000 0.00000000 0.00000000 0.00000000 0.00000000 5.5835700 0.00000000 0.35972000 0.00000000 0.00000000 0.00000000 0.00000000 2.1859400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8950110 0.00000000 0.00000000 0.00000000 0.57602000 0.00000000 0.00000000 0.3519750 0.00000000 0.00000000 0.00000000 0.30890000 0.00000000 0.00000000 0.1346200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0465480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 22.4283000 0.02140000 0.00000000 0.00000000 0.00000000 6.0347900 0.11304000 0.00000000 0.00000000 0.00000000 1.9790500 0.31393000 0.00000000 0.00000000 0.00000000 0.6667500 0.00000000 1.00000000 0.00000000 0.00000000 0.2182310 0.00000000 0.00000000 1.00000000 0.00000000 0.0588000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 0.8918597 0.17378570 0.3198414 0.59733810 0.1369599 0.39293960 a 22 $ TITANIUM (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 206082.0000000 0.00025000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 31226.8000000 0.00193000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7199.3200000 0.00988000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2048.7500000 0.03994000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 670.7900000 0.12737000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 243.6500000 0.29981000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 95.9250000 0.00000000 0.41825000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 39.8101000 0.00000000 0.23582000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 12.2205000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.0088200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.2856900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.5128060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0855760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0333020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1264.7000000 0.00214000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 301.2300000 0.01725000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 96.9777000 0.08117000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.3727000 0.00000000 0.24143000 0.00000000 0.00000000 0.00000000 0.00000000 14.7814000 0.00000000 0.42631000 0.00000000 0.00000000 0.00000000 0.00000000 6.2746500 0.00000000 0.35714000 0.00000000 0.00000000 0.00000000 0.00000000 2.4787800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0161800 0.00000000 0.00000000 0.00000000 0.57709000 0.00000000 0.00000000 0.3981620 0.00000000 0.00000000 0.00000000 0.29986000 0.00000000 0.00000000 0.1523400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0510800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 25.9924000 0.02253000 0.00000000 0.00000000 0.00000000 7.0863400 0.11961000 0.00000000 0.00000000 0.00000000 2.3487100 0.32700000 0.00000000 0.00000000 0.00000000 0.8001980 0.00000000 1.00000000 0.00000000 0.00000000 0.2620490 0.00000000 0.00000000 1.00000000 0.00000000 0.0720000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 1.3935308 0.17378570 0.4997522 0.59733810 0.2139998 0.39293960 a 23 $ VANADIUM (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 226878.0000000 0.00025000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 33899.6000000 0.00197000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7720.2400000 0.01017000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2191.5300000 0.04098000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 719.1690000 0.12980000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 262.0860000 0.30259000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 103.6530000 0.00000000 0.41637000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 43.2548000 0.00000000 0.23133000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 13.5088000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.5671500 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.4517400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.5744450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0928200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0355320 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1398.4300000 0.00214000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 331.5710000 0.01735000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 107.0020000 0.08128000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.3183000 0.00000000 0.24130000 0.00000000 0.00000000 0.00000000 0.00000000 16.4635000 0.00000000 0.42622000 0.00000000 0.00000000 0.00000000 0.00000000 7.0235200 0.00000000 0.35578000 0.00000000 0.00000000 0.00000000 0.00000000 2.7902500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.1460900 0.00000000 0.00000000 0.00000000 0.57693000 0.00000000 0.00000000 0.4472720 0.00000000 0.00000000 0.00000000 0.29470000 0.00000000 0.00000000 0.1668720 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0545670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 30.2212000 0.02270000 0.00000000 0.00000000 0.00000000 8.2721800 0.12248000 0.00000000 0.00000000 0.00000000 2.7582300 0.33286000 0.00000000 0.00000000 0.00000000 0.9421370 0.00000000 1.00000000 0.00000000 0.00000000 0.3052980 0.00000000 0.00000000 1.00000000 0.00000000 0.0820000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 2.0066843 0.17378570 0.7196432 0.59733810 0.3081598 0.39293960 a 24 $ CHROMIUM (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 236658.0000000 0.00027000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 35364.0000000 0.00208000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8058.3100000 0.01071000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2294.2300000 0.04284000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 756.1180000 0.13420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 277.0000000 0.30798000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 110.1790000 0.00000000 0.41361000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 46.3710000 0.00000000 0.22241000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 14.8215000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6.1326200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.6295900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.6411770 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.0995110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0375880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1478.7700000 0.00228000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 351.4900000 0.01836000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 113.8260000 0.08503000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.1567000 0.00000000 0.24761000 0.00000000 0.00000000 0.00000000 0.00000000 17.7775000 0.00000000 0.42718000 0.00000000 0.00000000 0.00000000 0.00000000 7.6612800 0.00000000 0.34579000 0.00000000 0.00000000 0.00000000 0.00000000 3.0776500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2661900 0.00000000 0.00000000 0.00000000 0.57490000 0.00000000 0.00000000 0.4935340 0.00000000 0.00000000 0.00000000 0.28473000 0.00000000 0.00000000 0.1810100 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0579200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 34.0221000 0.02328000 0.00000000 0.00000000 0.00000000 9.4316100 0.12564000 0.00000000 0.00000000 0.00000000 3.1591800 0.33897000 0.00000000 0.00000000 0.00000000 1.0799500 0.00000000 1.00000000 0.00000000 0.00000000 0.3465820 0.00000000 0.00000000 1.00000000 0.00000000 0.0912000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 2.7313203 0.17378570 0.9795143 0.59733810 0.4194397 0.39293960 a 25 $ MANGANESE (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 243694.0000000 0.00029000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 35995.0000000 0.00225000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8223.5600000 0.01152000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2353.1200000 0.04559000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 780.9650000 0.14039000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 288.5190000 0.31472000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 115.7010000 0.00000000 0.40974000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 49.1175000 0.00000000 0.21079000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 16.0885000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 6.7043000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.8051700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.7030110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1063850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0396160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1500.3900000 0.00258000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 358.8000000 0.02048000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 116.6990000 0.09293000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.6132000 0.00000000 0.26074000 0.00000000 0.00000000 0.00000000 0.00000000 18.5985000 0.00000000 0.42889000 0.00000000 0.00000000 0.00000000 0.00000000 8.1377800 0.00000000 0.32598000 0.00000000 0.00000000 0.00000000 0.00000000 3.3373400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.3789500 0.00000000 0.00000000 0.00000000 0.56935000 0.00000000 0.00000000 0.5386390 0.00000000 0.00000000 0.00000000 0.27354000 0.00000000 0.00000000 0.1914750 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0604200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 37.8977000 0.02409000 0.00000000 0.00000000 0.00000000 10.5201000 0.13073000 0.00000000 0.00000000 0.00000000 3.5376400 0.34648000 0.00000000 0.00000000 0.00000000 1.2121700 0.00000000 1.00000000 0.00000000 0.00000000 0.3879120 0.00000000 0.00000000 1.00000000 0.00000000 0.1054000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 3.5674388 0.17378570 1.2793657 0.59733810 0.5478396 0.39293960 a 26 $ IRON (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 257539.0000000 0.00029000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 38636.9000000 0.00226000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8891.4400000 0.01152000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2544.0100000 0.04566000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 844.7770000 0.14035000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 312.5270000 0.31420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 125.5930000 0.00000000 0.40878000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 53.4987000 0.00000000 0.21163000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 17.7151000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.3767700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.0184700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.7799350 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1142200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0418890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1678.4000000 0.00249000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 396.3920000 0.02015000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 128.5880000 0.09199000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.1158000 0.00000000 0.25991000 0.00000000 0.00000000 0.00000000 0.00000000 20.5035000 0.00000000 0.42887000 0.00000000 0.00000000 0.00000000 0.00000000 8.9871200 0.00000000 0.32691000 0.00000000 0.00000000 0.00000000 0.00000000 3.6824900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.5217500 0.00000000 0.00000000 0.00000000 0.56925000 0.00000000 0.00000000 0.5926840 0.00000000 0.00000000 0.00000000 0.26863000 0.00000000 0.00000000 0.2023700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0627600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 41.4526000 0.02511000 0.00000000 0.00000000 0.00000000 11.5403000 0.13626000 0.00000000 0.00000000 0.00000000 3.8854300 0.35323000 0.00000000 0.00000000 0.00000000 1.3238000 0.00000000 1.00000000 0.00000000 0.00000000 0.4166800 0.00000000 0.00000000 1.00000000 0.00000000 0.1133000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 4.5150397 0.17378570 1.6191972 0.59733810 0.6933595 0.39293960 a 27 $ COBALT (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 270991.0000000 0.00031000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 39734.8000000 0.00242000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9057.4600000 0.01238000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2598.2100000 0.04849000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 868.2000000 0.14672000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 323.4310000 0.32127000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 130.8600000 0.00000000 0.40497000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 56.1219000 0.00000000 0.19961000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 18.9219000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.9523800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.1975400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.8467130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1222660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0441720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1636.2100000 0.00296000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 390.9030000 0.02336000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 127.8840000 0.10343000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.2413000 0.00000000 0.27954000 0.00000000 0.00000000 0.00000000 0.00000000 20.7512000 0.00000000 0.43268000 0.00000000 0.00000000 0.00000000 0.00000000 9.2036800 0.00000000 0.29861000 0.00000000 0.00000000 0.00000000 0.00000000 3.8177900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.5876200 0.00000000 0.00000000 0.00000000 0.55625000 0.00000000 0.00000000 0.6246600 0.00000000 0.00000000 0.00000000 0.24345000 0.00000000 0.00000000 0.2119620 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0651030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 44.9774000 0.02627000 0.00000000 0.00000000 0.00000000 12.5690000 0.14182000 0.00000000 0.00000000 0.00000000 4.2442200 0.35942000 0.00000000 0.00000000 0.00000000 1.4433000 0.00000000 1.00000000 0.00000000 0.00000000 0.4499650 0.00000000 0.00000000 1.00000000 0.00000000 0.1219000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 5.5741231 0.17378570 1.9990089 0.59733810 0.8559993 0.39293960 a 28 $ NICKEL (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 284878.0000000 0.00032000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 41997.9000000 0.00246000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9627.6700000 0.01254000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2761.9600000 0.04926000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 920.4880000 0.14950000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 341.8050000 0.32640000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 138.0230000 0.00000000 0.40474000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 59.2587000 0.00000000 0.19186000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 20.3712000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.5940000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.3941700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.9181690 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1301760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0463920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 1774.1800000 0.00295000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 423.4030000 0.02337000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.3110000 0.10406000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 53.1703000 0.00000000 0.28226000 0.00000000 0.00000000 0.00000000 0.00000000 22.3874000 0.00000000 0.43486000 0.00000000 0.00000000 0.00000000 0.00000000 9.9284800 0.00000000 0.29442000 0.00000000 0.00000000 0.00000000 0.00000000 4.1162500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.7103100 0.00000000 0.00000000 0.00000000 0.55273000 0.00000000 0.00000000 0.6725280 0.00000000 0.00000000 0.00000000 0.23441000 0.00000000 0.00000000 0.2198820 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0666700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 48.9403000 0.02706000 0.00000000 0.00000000 0.00000000 13.7169000 0.14598000 0.00000000 0.00000000 0.00000000 4.6395100 0.36418000 0.00000000 0.00000000 0.00000000 1.5743300 0.00000000 1.00000000 0.00000000 0.00000000 0.4864090 0.00000000 0.00000000 1.00000000 0.00000000 0.1316000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 6.7446890 0.17378570 2.4188007 0.59733810 1.0357592 0.39293960 a 29 $ COPPER (14,11p,6d,3f) -> [8s,6p,4d,1f] $ S-TYPE FUNCTIONS 14 8 0 337200.0000000 0.00028000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 50072.9000000 0.00217000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11373.4000000 0.01122000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3239.8200000 0.04462100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1071.9700000 0.13836000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 395.0990000 0.31255000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 158.3990000 0.00000000 0.41060000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 67.3591000 0.00000000 0.21453000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 22.2983000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 9.3935700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.5784800 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.9640800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.1133030 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0407910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 2245.2900000 0.00226000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 532.1060000 0.01841000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172.1950000 0.08646000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65.3239000 0.00000000 0.25450000 0.00000000 0.00000000 0.00000000 0.00000000 27.0551000 0.00000000 0.43419000 0.00000000 0.00000000 0.00000000 0.00000000 11.7435000 0.00000000 0.33390000 0.00000000 0.00000000 0.00000000 0.00000000 4.6938200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.9066700 0.00000000 0.00000000 0.00000000 0.56936000 0.00000000 0.00000000 0.7114450 0.00000000 0.00000000 0.00000000 0.24702000 0.00000000 0.00000000 0.2325980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0692990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 4 0 48.5439000 0.03097000 0.00000000 0.00000000 0.00000000 13.5490000 0.16196000 0.00000000 0.00000000 0.00000000 4.5162800 0.37812000 0.00000000 0.00000000 0.00000000 1.4732900 0.00000000 1.00000000 0.00000000 0.00000000 0.4148750 0.00000000 0.00000000 1.00000000 0.00000000 0.1491000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 1 0 8.0267373 0.17378570 2.8785728 0.59733810 1.2326390 0.39293960 ergo-3.8/basis/cc-pV(Q+d)Z0000644000175000017500000004234513427502153012062 00000000000000$ Basis =cc-pV(Q+d)Z $ $ $Elements supported $ Al Si P S Cl Ar $ $ REFERENCES $Elements References $-------- ---------- $Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys. 114, 9244 (2001) $ $******************************************************************************* a 13 $ ALUMINUM (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 419600.00000 0.00002782 -0.00000724 0.00000167 0.00000000 0.00000000 0.00000000 62830.00000 0.00021633 -0.00005617 0.00001296 0.00000000 0.00000000 0.00000000 14290.00000 0.00113754 -0.00029653 0.00006851 0.00000000 0.00000000 0.00000000 4038.00000000 0.00479635 -0.00124913 0.00028827 0.00000000 0.00000000 0.00000000 1312.00000000 0.01723890 -0.00455101 0.00105276 0.00000000 0.00000000 0.00000000 470.50000000 0.05380660 -0.01443930 0.00333878 0.00000000 0.00000000 0.00000000 181.80000000 0.14132600 -0.04034640 0.00939217 0.00000000 0.00000000 0.00000000 74.46000000 0.28926800 -0.09226180 0.02160470 0.00000000 0.00000000 0.00000000 31.90000000 0.38482500 -0.16451000 0.03958730 0.00000000 0.00000000 0.00000000 13.96000000 0.23285200 -0.14129600 0.03491800 0.00000000 0.00000000 0.00000000 5.18000000 0.02933300 0.19536500 -0.05284150 0.00000000 0.00000000 0.00000000 2.26500000 -0.00300574 0.57247500 -0.19187800 0.00000000 0.00000000 0.00000000 0.96640000 0.00166673 0.37404100 -0.25411500 0.00000000 0.00000000 0.00000000 0.24470000 -0.00060602 0.02341190 0.27507000 1.00000000 0.00000000 0.00000000 0.11840000 0.00043136 -0.00905197 0.60474300 0.00000000 1.00000000 0.00000000 0.05021000 -0.00012292 0.00211174 0.28762900 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 891.30000000 0.00049175 -0.00008887 0.00000000 0.00000000 0.00000000 211.30000000 0.00415843 -0.00074582 0.00000000 0.00000000 0.00000000 68.28000000 0.02125380 -0.00387025 0.00000000 0.00000000 0.00000000 25.70000000 0.07640580 -0.01393500 0.00000000 0.00000000 0.00000000 10.63000000 0.19427700 -0.03668600 0.00000000 0.00000000 0.00000000 4.60200000 0.33442800 -0.06277970 0.00000000 0.00000000 0.00000000 2.01500000 0.37502600 -0.07896020 0.00000000 0.00000000 0.00000000 0.87060000 0.20404100 -0.02885890 0.00000000 0.00000000 0.00000000 0.29720000 0.02137380 0.23825600 1.00000000 0.00000000 0.00000000 0.11000000 -0.00202144 0.55136300 0.00000000 1.00000000 0.00000000 0.03989000 0.00081725 0.35438500 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.97000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43700000 0.00000000 1.00000000 0.00000000 0.00000000 0.19500000 0.00000000 0.00000000 1.00000000 0.00000000 0.08000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.15400000 1.00000000 0.00000000 0.40100000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.35700000 1.00000000 a 14 $ SILICON (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 513000.00000 0.00002609 -0.00000695 0.00000178 0.00000000 0.00000000 0.00000000 76820.00000 0.00020290 -0.00005396 0.00001381 0.00000000 0.00000000 0.00000000 17470.00000 0.00106715 -0.00028472 0.00007300 0.00000000 0.00000000 0.00000000 4935.00000000 0.00450597 -0.00120203 0.00030767 0.00000000 0.00000000 0.00000000 1602.00000000 0.01623590 -0.00438397 0.00112563 0.00000000 0.00000000 0.00000000 574.10000000 0.05089130 -0.01397760 0.00358435 0.00000000 0.00000000 0.00000000 221.50000000 0.13515500 -0.03935160 0.01017280 0.00000000 0.00000000 0.00000000 90.54000000 0.28129200 -0.09142830 0.02375200 0.00000000 0.00000000 0.00000000 38.74000000 0.38533600 -0.16560900 0.04434830 0.00000000 0.00000000 0.00000000 16.95000000 0.24565100 -0.15250500 0.04190410 0.00000000 0.00000000 0.00000000 6.45200000 0.03431450 0.16852400 -0.05025040 0.00000000 0.00000000 0.00000000 2.87400000 -0.00334884 0.56928400 -0.21657800 0.00000000 0.00000000 0.00000000 1.25000000 0.00187625 0.39805600 -0.28644800 0.00000000 0.00000000 0.00000000 0.35990000 -0.00069333 0.02915090 0.26325600 1.00000000 0.00000000 0.00000000 0.16990000 0.00043831 -0.00848976 0.63490000 0.00000000 1.00000000 0.00000000 0.07066000 -0.00012262 0.00199603 0.29083200 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1122.00000000 0.00044814 -0.00009649 0.00000000 0.00000000 0.00000000 266.00000000 0.00381639 -0.00081197 0.00000000 0.00000000 0.00000000 85.92000000 0.01981050 -0.00430087 0.00000000 0.00000000 0.00000000 32.33000000 0.07270170 -0.01575020 0.00000000 0.00000000 0.00000000 13.37000000 0.18983900 -0.04295410 0.00000000 0.00000000 0.00000000 5.80000000 0.33567200 -0.07525740 0.00000000 0.00000000 0.00000000 2.55900000 0.37936500 -0.09714460 0.00000000 0.00000000 0.00000000 1.12400000 0.20119300 -0.02275070 0.00000000 0.00000000 0.00000000 0.39880000 0.02085150 0.29198800 1.00000000 0.00000000 0.00000000 0.15330000 -0.00170258 0.55067000 0.00000000 1.00000000 0.00000000 0.05728000 0.00075005 0.29761800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.64500000 1.00000000 0.00000000 0.00000000 0.00000000 0.60800000 0.00000000 1.00000000 0.00000000 0.00000000 0.27200000 0.00000000 0.00000000 1.00000000 0.00000000 0.11300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.21200000 1.00000000 0.00000000 0.54100000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.46100000 1.00000000 a 15 $ PHOSPHORUS (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 615200.00000 0.00002475 -0.00000672 0.00000185 0.00000000 0.00000000 0.00000000 92120.00000 0.00019247 -0.00005223 0.00001434 0.00000000 0.00000000 0.00000000 20950.00000 0.00101202 -0.00027536 0.00007572 0.00000000 0.00000000 0.00000000 5920.00000000 0.00427261 -0.00116307 0.00031920 0.00000000 0.00000000 0.00000000 1922.00000000 0.01541610 -0.00424281 0.00116851 0.00000000 0.00000000 0.00000000 688.00000000 0.04859760 -0.01361140 0.00374267 0.00000000 0.00000000 0.00000000 265.00000000 0.13006000 -0.03851140 0.01068170 0.00000000 0.00000000 0.00000000 108.20000000 0.27451400 -0.09066430 0.02526570 0.00000000 0.00000000 0.00000000 46.22000000 0.38540200 -0.16658400 0.04792830 0.00000000 0.00000000 0.00000000 20.23000000 0.25593400 -0.16144700 0.04770960 0.00000000 0.00000000 0.00000000 7.85900000 0.03912370 0.14678100 -0.04665250 0.00000000 0.00000000 0.00000000 3.54700000 -0.00368010 0.56668200 -0.23496800 0.00000000 0.00000000 0.00000000 1.56400000 0.00208211 0.41643300 -0.31133700 0.00000000 0.00000000 0.00000000 0.48880000 -0.00078848 0.03438440 0.25710900 1.00000000 0.00000000 0.00000000 0.22660000 0.00045405 -0.00780638 0.65365500 0.00000000 1.00000000 0.00000000 0.09331000 -0.00012664 0.00192259 0.29421200 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1367.00000000 0.00042102 -0.00010083 0.00000000 0.00000000 0.00000000 324.00000000 0.00360985 -0.00085450 0.00000000 0.00000000 0.00000000 104.60000000 0.01892170 -0.00457116 0.00000000 0.00000000 0.00000000 39.37000000 0.07055600 -0.01703270 0.00000000 0.00000000 0.00000000 16.26000000 0.18815700 -0.04752040 0.00000000 0.00000000 0.00000000 7.05600000 0.33870900 -0.08527860 0.00000000 0.00000000 0.00000000 3.13000000 0.38194300 -0.10967600 0.00000000 0.00000000 0.00000000 1.39400000 0.19526100 -0.01611810 0.00000000 0.00000000 0.00000000 0.51790000 0.01994160 0.32289300 1.00000000 0.00000000 0.00000000 0.20320000 -0.00135121 0.54573800 0.00000000 1.00000000 0.00000000 0.07698000 0.00051714 0.26853800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 3.34300000 1.00000000 0.00000000 0.00000000 0.00000000 0.80700000 0.00000000 1.00000000 0.00000000 0.00000000 0.36500000 0.00000000 0.00000000 1.00000000 0.00000000 0.15400000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.28000000 1.00000000 0.00000000 0.70300000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.59700000 1.00000000 a 16 $ SULFUR (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 727800.00000 0.00002360 -0.00000652 0.00000189 0.00000000 0.00000000 0.00000000 109000.00000 0.00018348 -0.00005066 0.00001469 0.00000000 0.00000000 0.00000000 24800.00000 0.00096428 -0.00026683 0.00007755 0.00000000 0.00000000 0.00000000 7014.00000000 0.00406537 -0.00112601 0.00032651 0.00000000 0.00000000 0.00000000 2278.00000000 0.01469730 -0.00411186 0.00119686 0.00000000 0.00000000 0.00000000 814.70000000 0.04650810 -0.01324540 0.00384799 0.00000000 0.00000000 0.00000000 313.40000000 0.12550800 -0.03770040 0.01105390 0.00000000 0.00000000 0.00000000 127.70000000 0.26843300 -0.08985540 0.02646450 0.00000000 0.00000000 0.00000000 54.48000000 0.38480900 -0.16709800 0.05087710 0.00000000 0.00000000 0.00000000 23.85000000 0.26537200 -0.16935400 0.05300300 0.00000000 0.00000000 0.00000000 9.42800000 0.04373260 0.12782400 -0.04255180 0.00000000 0.00000000 0.00000000 4.29000000 -0.00378807 0.56486200 -0.25085300 0.00000000 0.00000000 0.00000000 1.90900000 0.00218083 0.43176700 -0.33315200 0.00000000 0.00000000 0.00000000 0.62700000 -0.00083694 0.03893980 0.26379600 1.00000000 0.00000000 0.00000000 0.28730000 0.00044809 -0.00730260 0.66684900 0.00000000 1.00000000 0.00000000 0.11720000 -0.00012529 0.00192327 0.28845100 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1546.00000000 0.00044118 -0.00011311 0.00000000 0.00000000 0.00000000 366.40000000 0.00377571 -0.00095858 0.00000000 0.00000000 0.00000000 118.40000000 0.01983600 -0.00513471 0.00000000 0.00000000 0.00000000 44.53000000 0.07420630 -0.01926410 0.00000000 0.00000000 0.00000000 18.38000000 0.19732700 -0.05359800 0.00000000 0.00000000 0.00000000 7.96500000 0.35185100 -0.09603330 0.00000000 0.00000000 0.00000000 3.54100000 0.37868700 -0.11818300 0.00000000 0.00000000 0.00000000 1.59100000 0.17093100 0.00923194 0.00000000 0.00000000 0.00000000 0.62050000 0.01515870 0.35884100 1.00000000 0.00000000 0.00000000 0.24200000 0.00006720 0.52581800 0.00000000 1.00000000 0.00000000 0.09014000 0.00040549 0.24887200 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.15900000 1.00000000 0.00000000 0.00000000 0.00000000 1.01900000 0.00000000 1.00000000 0.00000000 0.00000000 0.46400000 0.00000000 0.00000000 1.00000000 0.00000000 0.19400000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.33500000 1.00000000 0.00000000 0.86900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.68300000 1.00000000 a 17 $ CHLORINE (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 834900.00000 0.00002317 -0.00000650 0.00000197 0.00000000 0.00000000 0.00000000 125000.00000 0.00018015 -0.00005049 0.00001526 0.00000000 0.00000000 0.00000000 28430.00000 0.00094778 -0.00026611 0.00008061 0.00000000 0.00000000 0.00000000 8033.00000000 0.00400139 -0.00112499 0.00033996 0.00000000 0.00000000 0.00000000 2608.00000000 0.01446290 -0.00410497 0.00124551 0.00000000 0.00000000 0.00000000 933.90000000 0.04565860 -0.01319870 0.00399612 0.00000000 0.00000000 0.00000000 360.00000000 0.12324800 -0.03753420 0.01147510 0.00000000 0.00000000 0.00000000 147.00000000 0.26436900 -0.08972330 0.02755040 0.00000000 0.00000000 0.00000000 62.88000000 0.38298900 -0.16767100 0.05329170 0.00000000 0.00000000 0.00000000 27.60000000 0.27093400 -0.17476300 0.05712460 0.00000000 0.00000000 0.00000000 11.08000000 0.04714040 0.11490900 -0.03952010 0.00000000 0.00000000 0.00000000 5.07500000 -0.00371766 0.56361800 -0.26434300 0.00000000 0.00000000 0.00000000 2.27800000 0.00219158 0.44160600 -0.34929100 0.00000000 0.00000000 0.00000000 0.77750000 -0.00084985 0.04266970 0.26967100 1.00000000 0.00000000 0.00000000 0.35270000 0.00042466 -0.00667229 0.67607300 0.00000000 1.00000000 0.00000000 0.14310000 -0.00012002 0.00190729 0.28467900 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1703.00000000 0.00047404 -0.00012827 0.00000000 0.00000000 0.00000000 403.60000000 0.00406412 -0.00109356 0.00000000 0.00000000 0.00000000 130.30000000 0.02133550 -0.00583429 0.00000000 0.00000000 0.00000000 49.05000000 0.07946110 -0.02192580 0.00000000 0.00000000 0.00000000 20.26000000 0.20892700 -0.06013850 0.00000000 0.00000000 0.00000000 8.78700000 0.36494500 -0.10692900 0.00000000 0.00000000 0.00000000 3.91900000 0.37172500 -0.12245400 0.00000000 0.00000000 0.00000000 1.76500000 0.14629200 0.03836190 0.00000000 0.00000000 0.00000000 0.72070000 0.01079060 0.38525600 1.00000000 0.00000000 0.00000000 0.28390000 0.00117004 0.50726500 0.00000000 1.00000000 0.00000000 0.10600000 0.00033941 0.22721800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 5.19100000 1.00000000 0.00000000 0.00000000 0.00000000 1.27600000 0.00000000 1.00000000 0.00000000 0.00000000 0.58300000 0.00000000 0.00000000 1.00000000 0.00000000 0.24300000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.42300000 1.00000000 0.00000000 1.08900000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 0.82700000 1.00000000 a 18 $ ARGON (16s,11p,4d,2f,1g) -> [6s,5p,4d,2f,1g] $ S-TYPE FUNCTIONS 16 6 0 950600.00000 0.00002275 -0.00000646 0.00000202 0.00000000 0.00000000 0.00000000 142300.00000 0.00017694 -0.00005023 0.00001569 0.00000000 0.00000000 0.00000000 32360.00000 0.00093128 -0.00026480 0.00008286 0.00000000 0.00000000 0.00000000 9145.00000000 0.00392860 -0.00111895 0.00034926 0.00000000 0.00000000 0.00000000 2970.00000000 0.01420640 -0.00408276 0.00127976 0.00000000 0.00000000 0.00000000 1064.00000000 0.04481140 -0.01312160 0.00410365 0.00000000 0.00000000 0.00000000 410.80000000 0.12100100 -0.03728550 0.01177890 0.00000000 0.00000000 0.00000000 168.00000000 0.26057900 -0.08947090 0.02838680 0.00000000 0.00000000 0.00000000 71.99000000 0.38136400 -0.16805400 0.05524060 0.00000000 0.00000000 0.00000000 31.67000000 0.27605800 -0.17959400 0.06074920 0.00000000 0.00000000 0.00000000 12.89000000 0.05051790 0.10295300 -0.03620120 0.00000000 0.00000000 0.00000000 5.92900000 -0.00359866 0.56263000 -0.27539800 0.00000000 0.00000000 0.00000000 2.67800000 0.00218798 0.45035500 -0.36284500 0.00000000 0.00000000 0.00000000 0.94160000 -0.00086236 0.04606070 0.27311800 1.00000000 0.00000000 0.00000000 0.42390000 0.00040523 -0.00603691 0.68289900 0.00000000 1.00000000 0.00000000 0.17140000 -0.00011616 0.00188744 0.28341700 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 5 0 1890.00000000 0.00049575 -0.00013886 0.00000000 0.00000000 0.00000000 447.80000000 0.00425172 -0.00118870 0.00000000 0.00000000 0.00000000 144.60000000 0.02232770 -0.00632553 0.00000000 0.00000000 0.00000000 54.46000000 0.08308780 -0.02388130 0.00000000 0.00000000 0.00000000 22.51000000 0.21711000 -0.06492380 0.00000000 0.00000000 0.00000000 9.77400000 0.37450700 -0.11544400 0.00000000 0.00000000 0.00000000 4.36800000 0.36644500 -0.12365100 0.00000000 0.00000000 0.00000000 1.95900000 0.12924500 0.06490550 0.00000000 0.00000000 0.00000000 0.82600000 0.00692249 0.40363300 1.00000000 0.00000000 0.00000000 0.32970000 0.00083615 0.49059200 0.00000000 1.00000000 0.00000000 0.12420000 -0.00015267 0.20852800 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 6.31500000 1.00000000 0.00000000 0.00000000 0.00000000 1.56200000 0.00000000 1.00000000 0.00000000 0.00000000 0.71500000 0.00000000 0.00000000 1.00000000 0.00000000 0.29700000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.54300000 1.00000000 0.00000000 1.32500000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 1 1 0 1.00700000 1.00000000 ergo-3.8/basis/6-311Gs0000755000175000017500000011137013427502153011236 00000000000000$Basis = 6-311G* $Elements supported $H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Br I $ $ REFERENCE $Elements References $-------- ---------- $H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, $ J. Chem. Phys. 72, 650 (1980) $Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). $K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, $ J. Chem. Phys. 107, 5016 (1997). $Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, $ R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). $I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. $ 103, 1878 (1995) $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $Li - Ar: R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72, $ 650 (1980). $K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss $ and L. Radom, J. Chem. Phys. 107, 5016 $ (1997). $Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, R. C. $ Binning, Jr., L. Radom, J. Chem. Phys. 103, 6104 (1995) $ a 1 $ HYDROGEN (5s) -> [3s] $ HYDROGEN (1p) $ S-TYPE FUNCTIONS 5 3 0 33.8650000 0.02549380 0.00000000 0.00000000 5.0947900 0.19037300 0.00000000 0.00000000 1.1587900 0.85216100 0.00000000 0.00000000 0.3258400 0.00000000 1.00000000 0.00000000 0.1027410 0.00000000 0.00000000 1.00000000 a 2 $ HELIUM (5s) -> [3s] $ HELIUM (1p) $ S-TYPE FUNCTIONS 5 3 0 98.1243000 0.02874520 0.00000000 0.00000000 14.7689000 0.20806100 0.00000000 0.00000000 3.3188300 0.83763500 0.00000000 0.00000000 0.8740470 0.00000000 1.00000000 0.00000000 0.2445640 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 3 $ LITHIUM (11s,5p) -> [4s,3p] $ LITHIUM (1d) $ S-TYPE FUNCTIONS 11 4 0 900.4600000 0.00228704 0.00000000 0.00000000 0.00000000 134.4330000 0.01763500 0.00000000 0.00000000 0.00000000 30.4365000 0.08734340 0.00000000 0.00000000 0.00000000 8.6263900 0.28097700 0.00000000 0.00000000 0.00000000 2.4833200 0.65874100 0.00000000 0.00000000 0.00000000 0.3031790 0.11871200 0.00000000 0.00000000 0.00000000 4.8689000 0.00000000 0.09332930 0.00000000 0.00000000 0.8569240 0.00000000 0.94304500 0.00000000 0.00000000 0.2432270 0.00000000 -0.00279827 0.00000000 0.00000000 0.0635070 0.00000000 0.00000000 1.00000000 0.00000000 0.0243683 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 4.8689000 0.03276610 0.00000000 0.00000000 0.8569240 0.15979200 0.00000000 0.00000000 0.2432270 0.88566700 0.00000000 0.00000000 0.0635070 0.00000000 1.00000000 0.00000000 0.0243683 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2000000 1.00000000 a 4 $ BERYLLIUM (11s,5p) -> [4s,3p] $ BERYLLIUM (1d) $ S-TYPE FUNCTIONS 11 4 0 1682.8000000 0.00228574 0.00000000 0.00000000 0.00000000 251.7150000 0.01759380 0.00000000 0.00000000 0.00000000 57.4116000 0.08633150 0.00000000 0.00000000 0.00000000 16.5171000 0.28183500 0.00000000 0.00000000 0.00000000 4.8536400 0.64059400 0.00000000 0.00000000 0.00000000 0.6268630 0.14446700 0.00000000 0.00000000 0.00000000 8.3093800 0.00000000 0.10862100 0.00000000 0.00000000 1.7407500 0.00000000 0.92730100 0.00000000 0.00000000 0.4858160 0.00000000 -0.00297169 0.00000000 0.00000000 0.1636130 0.00000000 0.00000000 1.00000000 0.00000000 0.0567285 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 8.3093800 0.03613440 0.00000000 0.00000000 1.7407500 0.21695800 0.00000000 0.00000000 0.4858160 0.84183900 0.00000000 0.00000000 0.1636130 0.00000000 1.00000000 0.00000000 0.0567285 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.2550000 1.00000000 a 5 $ BORON (11s,5p) -> [4s,3p] $ BORON (1d) $ S-TYPE FUNCTIONS 11 4 0 2858.8900000 0.00215375 0.00000000 0.00000000 0.00000000 428.1400000 0.01658230 0.00000000 0.00000000 0.00000000 97.5282000 0.08218700 0.00000000 0.00000000 0.00000000 27.9693000 0.27661800 0.00000000 0.00000000 0.00000000 8.2157700 0.62931600 0.00000000 0.00000000 0.00000000 1.1127800 0.17377000 0.00000000 0.00000000 0.00000000 13.2415000 0.00000000 0.11744300 0.00000000 0.00000000 3.0016600 0.00000000 0.91800200 0.00000000 0.00000000 0.9128560 0.00000000 -0.00265105 0.00000000 0.00000000 0.3154540 0.00000000 0.00000000 1.00000000 0.00000000 0.0988563 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 13.2415000 0.04181000 0.00000000 0.00000000 3.0016600 0.23657500 0.00000000 0.00000000 0.9128560 0.81621400 0.00000000 0.00000000 0.3154540 0.00000000 1.00000000 0.00000000 0.0988563 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4010000 1.00000000 a 6 $ CARBON (11s,5p) -> [4s,3p] $ CARBON (1d) $ S-TYPE FUNCTIONS 11 4 0 4563.2400000 0.00196665 0.00000000 0.00000000 0.00000000 682.0240000 0.01523060 0.00000000 0.00000000 0.00000000 154.9730000 0.07612690 0.00000000 0.00000000 0.00000000 44.4553000 0.26080100 0.00000000 0.00000000 0.00000000 13.0290000 0.61646200 0.00000000 0.00000000 0.00000000 1.8277300 0.22100600 0.00000000 0.00000000 0.00000000 20.9642000 0.00000000 0.11466000 0.00000000 0.00000000 4.8033100 0.00000000 0.91999900 0.00000000 0.00000000 1.4593300 0.00000000 -0.00303068 0.00000000 0.00000000 0.4834560 0.00000000 0.00000000 1.00000000 0.00000000 0.1455850 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 20.9642000 0.04024870 0.00000000 0.00000000 4.8033100 0.23759400 0.00000000 0.00000000 1.4593300 0.81585400 0.00000000 0.00000000 0.4834560 0.00000000 1.00000000 0.00000000 0.1455850 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6260000 1.00000000 a 7 $ NITROGEN (11s,5p) -> [4s,3p] $ NITROGEN (1d) $ S-TYPE FUNCTIONS 11 4 0 6293.4800000 0.00196979 0.00000000 0.00000000 0.00000000 949.0440000 0.01496130 0.00000000 0.00000000 0.00000000 218.7760000 0.07350060 0.00000000 0.00000000 0.00000000 63.6916000 0.24893700 0.00000000 0.00000000 0.00000000 18.8282000 0.60246000 0.00000000 0.00000000 0.00000000 2.7202300 0.25620200 0.00000000 0.00000000 0.00000000 30.6331000 0.00000000 0.11190600 0.00000000 0.00000000 7.0261400 0.00000000 0.92166600 0.00000000 0.00000000 2.1120500 0.00000000 -0.00256919 0.00000000 0.00000000 0.6840090 0.00000000 0.00000000 1.00000000 0.00000000 0.2008780 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 30.6331000 0.03831190 0.00000000 0.00000000 7.0261400 0.23740300 0.00000000 0.00000000 2.1120500 0.81759200 0.00000000 0.00000000 0.6840090 0.00000000 1.00000000 0.00000000 0.2008780 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.9130000 1.00000000 a 8 $ OXYGEN (11s,5p) -> [4s,3p] $ OXYGEN (1d) $ S-TYPE FUNCTIONS 11 4 0 8588.5000000 0.00189515 0.00000000 0.00000000 0.00000000 1297.2300000 0.01438590 0.00000000 0.00000000 0.00000000 299.2960000 0.07073200 0.00000000 0.00000000 0.00000000 87.3771000 0.24000100 0.00000000 0.00000000 0.00000000 25.6789000 0.59479700 0.00000000 0.00000000 0.00000000 3.7400400 0.28080200 0.00000000 0.00000000 0.00000000 42.1175000 0.00000000 0.11388900 0.00000000 0.00000000 9.6283700 0.00000000 0.92081100 0.00000000 0.00000000 2.8533200 0.00000000 -0.00327447 0.00000000 0.00000000 0.9056610 0.00000000 0.00000000 1.00000000 0.00000000 0.2556110 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 42.1175000 0.03651140 0.00000000 0.00000000 9.6283700 0.23715300 0.00000000 0.00000000 2.8533200 0.81970200 0.00000000 0.00000000 0.9056610 0.00000000 1.00000000 0.00000000 0.2556110 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.2920000 1.00000000 a 9 $ FLUORINE (11s,5p) -> [4s,3p] $ FLUORINE (1d) $ S-TYPE FUNCTIONS 11 4 0 11427.1000000 0.00180093 0.00000000 0.00000000 0.00000000 1722.3500000 0.01374190 0.00000000 0.00000000 0.00000000 395.7460000 0.06813340 0.00000000 0.00000000 0.00000000 115.1390000 0.23332500 0.00000000 0.00000000 0.00000000 33.6026000 0.58908600 0.00000000 0.00000000 0.00000000 4.9190100 0.29950500 0.00000000 0.00000000 0.00000000 55.4441000 0.00000000 0.11453600 0.00000000 0.00000000 12.6323000 0.00000000 0.92051200 0.00000000 0.00000000 3.7175600 0.00000000 -0.00337804 0.00000000 0.00000000 1.1654500 0.00000000 0.00000000 1.00000000 0.00000000 0.3218920 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 55.4441000 0.03546090 0.00000000 0.00000000 12.6323000 0.23745100 0.00000000 0.00000000 3.7175600 0.82045800 0.00000000 0.00000000 1.1654500 0.00000000 1.00000000 0.00000000 0.3218920 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.7500000 1.00000000 a 10 $ NEON (11s,5p) -> [4s,3p] $ NEON (1d) $ S-TYPE FUNCTIONS 11 4 0 13995.7000000 0.00183276 0.00000000 0.00000000 0.00000000 2117.1000000 0.01388270 0.00000000 0.00000000 0.00000000 490.4250000 0.06806870 0.00000000 0.00000000 0.00000000 143.8330000 0.23132800 0.00000000 0.00000000 0.00000000 41.9265000 0.58589000 0.00000000 0.00000000 0.00000000 6.1568400 0.30588300 0.00000000 0.00000000 0.00000000 69.1211000 0.00000000 0.01191490 0.00000000 0.00000000 15.8350000 0.00000000 0.91737500 0.00000000 0.00000000 4.6732600 0.00000000 -0.00405839 0.00000000 0.00000000 1.4575600 0.00000000 0.00000000 1.00000000 0.00000000 0.3970570 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 3 0 69.1211000 0.03565740 0.00000000 0.00000000 15.8350000 0.23947700 0.00000000 0.00000000 4.6732600 0.81846100 0.00000000 0.00000000 1.4575600 0.00000000 1.00000000 0.00000000 0.3970570 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 2.3040000 1.00000000 a 11 $ SODIUM (12s,9p) -> [6s,5p] $ SODIUM (1d) $ S-TYPE FUNCTIONS 13 6 0 36166.4000000 0.00103200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5372.5800000 0.00807100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1213.2100000 0.04212900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.6230000 0.16978900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109.5530000 0.51462100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.7773000 0.37981700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.7773000 0.00000000 0.37476200 0.00000000 0.00000000 0.00000000 0.00000000 14.5759000 0.00000000 0.57576900 0.00000000 0.00000000 0.00000000 0.00000000 5.2699300 0.00000000 0.11293300 0.00000000 0.00000000 0.00000000 0.00000000 1.8277700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.6199480 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0572400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0240480 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 144.6450000 0.01148500 0.00000000 0.00000000 0.00000000 0.00000000 33.9074000 0.08238300 0.00000000 0.00000000 0.00000000 0.00000000 10.6285000 0.31965800 0.00000000 0.00000000 0.00000000 0.00000000 3.8238900 0.70129500 0.00000000 0.00000000 0.00000000 0.00000000 1.4442900 0.00000000 0.63850600 0.00000000 0.00000000 0.00000000 0.5526210 0.00000000 0.42536500 0.00000000 0.00000000 0.00000000 0.1887200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0465010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0162850 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 12 $ MAGNESIUM (12s,9p) -> [6s,5p] $ MAGNESIUM (1d) $ S-TYPE FUNCTIONS 13 6 0 43866.5000000 0.00091800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6605.3700000 0.00704700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1513.2600000 0.03594100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 432.3170000 0.14146100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.1490000 0.42676400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.3983000 0.49797500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 51.3983000 0.00000000 0.25135500 0.00000000 0.00000000 0.00000000 0.00000000 19.9196000 0.00000000 0.61867100 0.00000000 0.00000000 0.00000000 0.00000000 8.0247400 0.00000000 0.18841700 0.00000000 0.00000000 0.00000000 0.00000000 2.5081700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.8715310 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1081880 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0401300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 193.8540000 0.01018800 0.00000000 0.00000000 0.00000000 0.00000000 45.4420000 0.07536000 0.00000000 0.00000000 0.00000000 0.00000000 14.1864000 0.30741900 0.00000000 0.00000000 0.00000000 0.00000000 5.0575100 0.71757500 0.00000000 0.00000000 0.00000000 0.00000000 1.8886100 0.00000000 0.66733900 0.00000000 0.00000000 0.00000000 0.7226520 0.00000000 0.39464900 0.00000000 0.00000000 0.00000000 0.2364170 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0933580 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0348090 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.1750000 1.00000000 a 13 $ ALUMINUM (12s,9p) -> [6s,5p] $ ALUMINUM (1d) $ S-TYPE FUNCTIONS 13 6 0 54866.4890000 0.00083900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8211.7665000 0.00652700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1866.1761000 0.03366600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 531.1293400 0.13290200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 175.1179700 0.40126600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.0055000 0.53133800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 64.0055000 0.00000000 0.20230500 0.00000000 0.00000000 0.00000000 0.00000000 25.2925070 0.00000000 0.62479000 0.00000000 0.00000000 0.00000000 0.00000000 10.5349100 0.00000000 0.22743900 0.00000000 0.00000000 0.00000000 0.00000000 3.2067110 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.1525550 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1766780 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.6523700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 259.2836200 0.00944800 0.00000000 0.00000000 0.00000000 0.00000000 61.0768700 0.07097400 0.00000000 0.00000000 0.00000000 0.00000000 19.3032370 0.29563600 0.00000000 0.00000000 0.00000000 0.00000000 7.0108820 0.72821900 0.00000000 0.00000000 0.00000000 0.00000000 2.6738650 0.00000000 0.64446700 0.00000000 0.00000000 0.00000000 1.0365960 0.00000000 0.41741300 0.00000000 0.00000000 0.00000000 0.3168190 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1142570 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0413970 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.3250000 1.00000000 a 14 $ SILICON (12s,9p) -> [6s,5p] $ SILICON (1d) $ S-TYPE FUNCTIONS 13 6 0 69379.2300000 0.00075700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10354.9400000 0.00593200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2333.8796000 0.03108800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 657.1429500 0.12496700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 214.3011300 0.38689700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.6291680 0.55488800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 77.6291680 0.00000000 0.17788100 0.00000000 0.00000000 0.00000000 0.00000000 30.6308070 0.00000000 0.62776500 0.00000000 0.00000000 0.00000000 0.00000000 12.8012950 0.00000000 0.24762300 0.00000000 0.00000000 0.00000000 0.00000000 3.9268660 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4523430 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2562340 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0942790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 335.4831900 0.00886600 0.00000000 0.00000000 0.00000000 0.00000000 78.9003660 0.06829900 0.00000000 0.00000000 0.00000000 0.00000000 24.9881500 0.29095800 0.00000000 0.00000000 0.00000000 0.00000000 9.2197110 0.73211700 0.00000000 0.00000000 0.00000000 0.00000000 3.6211400 0.00000000 0.61987900 0.00000000 0.00000000 0.00000000 1.4513100 0.00000000 0.43914800 0.00000000 0.00000000 0.00000000 0.5049770 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1863170 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0654320 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.4500000 1.00000000 a 15 $ PHOSPHORUS (12s,9p) -> [6s,5p] $ PHOSPHORUS (1d) $ S-TYPE FUNCTIONS 13 6 0 77492.4000000 0.00078100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11605.8000000 0.00606800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2645.9600000 0.03116000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7549.7600000 0.12343100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.7550000 0.37820900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.1565000 0.56326200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.1565000 0.00000000 0.16025500 0.00000000 0.00000000 0.00000000 0.00000000 36.2257000 0.00000000 0.62764700 0.00000000 0.00000000 0.00000000 0.00000000 15.2113000 0.00000000 0.26384900 0.00000000 0.00000000 0.00000000 0.00000000 4.7941700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.8079300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3568160 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1147830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 384.8430000 0.00920600 0.00000000 0.00000000 0.00000000 0.00000000 90.5521000 0.06987400 0.00000000 0.00000000 0.00000000 0.00000000 29.1339000 0.29247000 0.00000000 0.00000000 0.00000000 0.00000000 10.8862000 0.72810300 0.00000000 0.00000000 0.00000000 0.00000000 4.3525900 0.00000000 0.62834900 0.00000000 0.00000000 0.00000000 1.7770600 0.00000000 0.42804400 0.00000000 0.00000000 0.00000000 0.6970050 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2535320 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0684930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.5500000 1.00000000 a 16 $ SULFUR (12s,9p) -> [6s,5p] $ SULFUR (1d) $ S-TYPE FUNCTIONS 13 6 0 93413.4000000 0.00074300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13961.7000000 0.00579300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3169.9100000 0.02995400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 902.4560000 0.11902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 297.1580000 0.36843200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.7020000 0.57729900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.7020000 0.00000000 0.14318600 0.00000000 0.00000000 0.00000000 0.00000000 43.1553000 0.00000000 0.62446500 0.00000000 0.00000000 0.00000000 0.00000000 18.1079000 0.00000000 0.28336600 0.00000000 0.00000000 0.00000000 0.00000000 5.5600900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.1318300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4204030 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1360450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 5 0 495.0400000 0.00830900 0.00000000 0.00000000 0.00000000 0.00000000 117.2210000 0.06402400 0.00000000 0.00000000 0.00000000 0.00000000 37.7749000 0.27761400 0.00000000 0.00000000 0.00000000 0.00000000 14.0584000 0.74507600 0.00000000 0.00000000 0.00000000 0.00000000 5.5657400 0.00000000 0.61371200 0.00000000 0.00000000 0.00000000 2.2629700 0.00000000 0.44381800 0.00000000 0.00000000 0.00000000 0.8079940 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2774600 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0771410 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.6500000 1.00000000 a 17 $ CHLORINE (12s,9p) -> [6s,5p] $ CHLORINE (1d) $ S-TYPE FUNCTIONS 13 6 0 105819.0000000 0.00073800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15872.0000000 0.00571800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3619.6500000 0.02949500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1030.8000000 0.11728600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.9080000 0.36294900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.5380000 0.58414900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 124.5380000 0.00000000 0.13417700 0.00000000 0.00000000 0.00000000 0.00000000 49.5135000 0.00000000 0.62425000 0.00000000 0.00000000 0.00000000 0.00000000 20.8056000 0.00000000 0.29175600 0.00000000 0.00000000 0.00000000 0.00000000 6.5834600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.5646800 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5597630 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1832730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 589.7760000 0.00239100 0.00000000 0.00000000 0.00000000 0.00000000 139.8490000 0.01850400 0.00000000 0.00000000 0.00000000 0.00000000 45.1413000 0.08137700 0.00000000 0.00000000 0.00000000 0.00000000 16.8733000 0.22155200 0.00000000 0.00000000 0.00000000 0.00000000 6.7411000 0.77256900 0.00000000 0.00000000 0.00000000 0.00000000 6.7411000 0.00000000 -1.57224400 0.00000000 0.00000000 0.00000000 2.7715200 0.00000000 0.99238900 0.00000000 0.00000000 0.00000000 1.0238700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3813680 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1094370 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.7500000 1.00000000 a 18 $ ARGON (12s,9p) -> [6s,5p] $ ARGON (1d) $ S-TYPE FUNCTIONS 13 6 0 118022.3800000 0.00074700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17683.5410000 0.00579000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4027.7657000 0.02991900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1145.3977000 0.11920600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 377.1637500 0.36902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.1596900 0.57645900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 138.1596900 0.00000000 0.14392700 0.00000000 0.00000000 0.00000000 0.00000000 54.9891170 0.00000000 0.62293800 0.00000000 0.00000000 0.00000000 0.00000000 23.1706670 0.00000000 0.28396400 0.00000000 0.00000000 0.00000000 0.00000000 7.3778600 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.9236880 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6504050 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2328250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 5 0 663.0620100 0.00308200 0.00000000 0.00000000 0.00000000 0.00000000 157.0928100 0.02416500 0.00000000 0.00000000 0.00000000 0.00000000 50.2311000 0.10822300 0.00000000 0.00000000 0.00000000 0.00000000 18.6353450 0.29419200 0.00000000 0.00000000 0.00000000 0.00000000 7.4465370 0.68786200 0.00000000 0.00000000 0.00000000 0.00000000 7.4465370 0.00000000 -0.12144820 0.00000000 0.00000000 0.00000000 3.0956980 0.00000000 0.16323700 0.00000000 0.00000000 0.00000000 1.1064630 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4156010 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1454490 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 0.8500000 1.00000000 a 35 $ BROMINE (14s,12p,5d) -> [8s,7p,3d] $ S-TYPE FUNCTIONS 15 8 0 439700.000000 0.00081300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 66030.000000 0.00628500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 15140.000000 0.03192000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 4317.000000 0.12880000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 1414.000000 0.39460000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 523.900000 0.54130000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 523.900000 0.00000000 0.18310000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 207.700000 0.00000000 0.61760000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 86.540000 0.00000000 0.25380000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 30.520000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 12.980000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.00000000 4.412000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.00000000 1.862000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.00000000 0.393200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 0.00000000 0.140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 1.00000000 $ P-TYPE FUNCTIONS 13 7 0 2957.000000 0.02226000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 700.300000 0.18020000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 224.600000 0.86240000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 82.590000 0.00000000 0.34400000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 33.190000 0.00000000 0.50710000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 14.200000 0.00000000 0.25900000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 14.200000 0.00000000 0.00000000 0.07965000 0.00000000 0.00000000 0.00000000 0.000000 7.438000 0.00000000 0.00000000 0.37340000 0.00000000 0.00000000 0.00000000 0.000000 3.526000 0.00000000 0.00000000 0.60490000 0.00000000 0.00000000 0.00000000 0.000000 1.595000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.846200 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.318600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.109600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 $ D-TYPE FUNCTIONS 6 3 0 134.8000000 0.01831000 0.00000000 0.00000000 36.3900000 0.13500000 0.00000000 0.00000000 12.1600000 0.42610000 0.00000000 0.00000000 4.3410000 0.60430000 0.00000000 0.00000000 1.5350000 0.00000000 1.00000000 0.00000000 0.4510000 0.00000000 0.00000000 1.00000000 a 53 $ IODINE (15s,12p,6d) -> [10s,9p,4d] $ S-TYPE FUNCTIONS 15 10 0 444750.000000 0.00089000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 66127.000000 0.00694000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 14815.000000 0.03609000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 4144.900000 0.13568000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 1361.200000 0.33878000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 508.440000 0.00000000 0.43659000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 209.590000 0.00000000 0.18375000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 81.959000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 36.805000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 13.495000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000000 0.00000000 0.000000 0.00000000 0.00000000 0.00000000 6.885900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.00000000 0.00000000 0.00000000 2.552000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 0.00000000 0.00000000 0.00000000 1.208800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 1.00000000 0.00000000 0.00000000 0.273400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 1.00000000 0.00000000 0.100900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 9 0 2953.600000 0.01221000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 712.610000 0.08587000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 236.710000 0.29493000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 92.631000 0.47849000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 39.732000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 17.273000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 7.957000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.000000 0.00000000 0.00000000 3.152900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.000000 0.00000000 0.00000000 1.332800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.000000 0.00000000 0.00000000 0.494700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.000000 0.00000000 0.00000000 0.216000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 1.00000000 0.00000000 0.082930 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 5 0 261.950000 0.03144000 0.00000000 0.00000000 0.00000000 0.00000000 76.734000 0.19028000 0.00000000 0.00000000 0.00000000 0.00000000 27.551000 0.47247000 0.00000000 0.00000000 0.00000000 0.00000000 10.606000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.421700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.137000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.302000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/aug-cc-pVDZ0000755000175000017500000046046613427502153012272 00000000000000$ aug-cc-pVDZ EMSL Basis Set Exchange Library 11/10/15 12:40 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005), $ N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006) $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ Elements References $ -------- --------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). $ B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, $ 6796 (1992). $ Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005), $ N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 125, 074110 (2006). $ $ HYDROGEN (5s,2p) -> [3s,2p] $ HYDROGEN (4s,1p) -> [2s,1p] $ HYDROGEN (1s,1p) a 1 $ S-TYPE FUNCTIONS 5 3 0 13.0100000 0.0196850 0.0000000 0.0000000 1.9620000 0.1379770 0.0000000 0.0000000 0.4446000 0.4781480 0.0000000 0.0000000 0.1220000 0.0000000 1.0000000 0.0000000 0.0297400 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 2 2 0 0.7270000 1.0000000 0.0000000 0.1410000 0.0000000 1.0000000 $ HELIUM (5s,2p) -> [3s,2p] $ HELIUM (4s,1p) -> [2s,1p] $ HELIUM (1s,1p) a 2 $ S-TYPE FUNCTIONS 5 3 0 38.3600000 0.0238090 0.0000000 0.0000000 5.7700000 0.1548910 0.0000000 0.0000000 1.2400000 0.4699870 0.0000000 0.0000000 0.2976000 0.0000000 1.0000000 0.0000000 0.0725500 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 2 2 0 1.2750000 1.0000000 0.0000000 0.2473000 0.0000000 1.0000000 $ LITHIUM (10s,5p,2d) -> [4s,3p,2d] $ LITHIUM (9s,4p,1d) -> [3s,2p,1d] $ LITHIUM (1s,1p,1d) a 3 $ S-TYPE FUNCTIONS 10 4 0 1469.0000000 0.0007660 -0.0001200 0.0000000 0.0000000 220.5000000 0.0058920 -0.0009230 0.0000000 0.0000000 50.2600000 0.0296710 -0.0046890 0.0000000 0.0000000 14.2400000 0.1091800 -0.0176820 0.0000000 0.0000000 4.5810000 0.2827890 -0.0489020 0.0000000 0.0000000 1.5800000 0.4531230 -0.0960090 0.0000000 0.0000000 0.5640000 0.2747740 -0.1363800 0.0000000 0.0000000 0.0734500 0.0097510 0.5751020 0.0000000 0.0000000 0.0280500 0.0000000 0.0000000 1.0000000 0.0000000 0.0086400 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 1.5340000 0.0227840 0.0000000 0.0000000 0.2749000 0.1391070 0.0000000 0.0000000 0.0736200 0.5003750 0.0000000 0.0000000 0.0240300 0.0000000 1.0000000 0.0000000 0.0057900 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1239000 1.0000000 0.0000000 0.0725000 0.0000000 1.0000000 $ BERYLLIUM (10s,5p,2d) -> [4s,3p,2d] $ BERYLLIUM (9s,4p,1d) -> [3s,2p,1d] $ BERYLLIUM (1s,1p,1d) a 4 $ S-TYPE FUNCTIONS 10 4 0 2940.0000000 0.0006800 -0.0001230 0.0000000 0.0000000 441.2000000 0.0052360 -0.0009660 0.0000000 0.0000000 100.5000000 0.0266060 -0.0048310 0.0000000 0.0000000 28.4300000 0.0999930 -0.0193140 0.0000000 0.0000000 9.1690000 0.2697020 -0.0532800 0.0000000 0.0000000 3.1960000 0.4514690 -0.1207230 0.0000000 0.0000000 1.1590000 0.2950740 -0.1334350 0.0000000 0.0000000 0.1811000 0.0125870 0.5307670 0.0000000 0.0000000 0.0589000 0.0000000 0.0000000 1.0000000 0.0000000 0.0187700 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 3.6190000 0.0291110 0.0000000 0.0000000 0.7110000 0.1693650 0.0000000 0.0000000 0.1951000 0.5134580 0.0000000 0.0000000 0.0601800 0.0000000 1.0000000 0.0000000 0.0085000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.2380000 1.0000000 0.0000000 0.0740000 0.0000000 1.0000000 $ BORON (10s,5p,2d) -> [4s,3p,2d] $ BORON (9s,4p,1d) -> [3s,2p,1d] $ BORON (1s,1p,1d) a 5 $ S-TYPE FUNCTIONS 10 4 0 4570.0000000 0.0006960 -0.0001390 0.0000000 0.0000000 685.9000000 0.0053530 -0.0010970 0.0000000 0.0000000 156.5000000 0.0271340 -0.0054440 0.0000000 0.0000000 44.4700000 0.1013800 -0.0219160 0.0000000 0.0000000 14.4800000 0.2720550 -0.0597510 0.0000000 0.0000000 5.1310000 0.4484030 -0.1387320 0.0000000 0.0000000 1.8980000 0.2901230 -0.1314820 0.0000000 0.0000000 0.3329000 0.0143220 0.5395260 0.0000000 0.0000000 0.1043000 0.0000000 0.0000000 1.0000000 0.0000000 0.0310500 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 6.0010000 0.0354810 0.0000000 0.0000000 1.2410000 0.1980720 0.0000000 0.0000000 0.3364000 0.5052300 0.0000000 0.0000000 0.0953800 0.0000000 1.0000000 0.0000000 0.0237800 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.3430000 1.0000000 0.0000000 0.0904000 0.0000000 1.0000000 $ CARBON (10s,5p,2d) -> [4s,3p,2d] $ CARBON (9s,4p,1d) -> [3s,2p,1d] $ CARBON (1s,1p,1d) a 6 $ S-TYPE FUNCTIONS 10 4 0 6665.0000000 0.0006920 -0.0001460 0.0000000 0.0000000 1000.0000000 0.0053290 -0.0011540 0.0000000 0.0000000 228.0000000 0.0270770 -0.0057250 0.0000000 0.0000000 64.7100000 0.1017180 -0.0233120 0.0000000 0.0000000 21.0600000 0.2747400 -0.0639550 0.0000000 0.0000000 7.4950000 0.4485640 -0.1499810 0.0000000 0.0000000 2.7970000 0.2850740 -0.1272620 0.0000000 0.0000000 0.5215000 0.0152040 0.5445290 0.0000000 0.0000000 0.1596000 0.0000000 0.0000000 1.0000000 0.0000000 0.0469000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 9.4390000 0.0381090 0.0000000 0.0000000 2.0020000 0.2094800 0.0000000 0.0000000 0.5456000 0.5085570 0.0000000 0.0000000 0.1517000 0.0000000 1.0000000 0.0000000 0.0404100 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.5500000 1.0000000 0.0000000 0.1510000 0.0000000 1.0000000 $ NITROGEN (10s,5p,2d) -> [4s,3p,2d] $ NITROGEN (9s,4p,1d) -> [3s,2p,1d] $ NITROGEN (1s,1p,1d) a 7 $ S-TYPE FUNCTIONS 10 4 0 9046.0000000 0.0007000 -0.0001530 0.0000000 0.0000000 1357.0000000 0.0053890 -0.0012080 0.0000000 0.0000000 309.3000000 0.0274060 -0.0059920 0.0000000 0.0000000 87.7300000 0.1032070 -0.0245440 0.0000000 0.0000000 28.5600000 0.2787230 -0.0674590 0.0000000 0.0000000 10.2100000 0.4485400 -0.1580780 0.0000000 0.0000000 3.8380000 0.2782380 -0.1218310 0.0000000 0.0000000 0.7466000 0.0154400 0.5490030 0.0000000 0.0000000 0.2248000 0.0000000 0.0000000 1.0000000 0.0000000 0.0612400 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 13.5500000 0.0399190 0.0000000 0.0000000 2.9170000 0.2171690 0.0000000 0.0000000 0.7973000 0.5103190 0.0000000 0.0000000 0.2185000 0.0000000 1.0000000 0.0000000 0.0561100 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.8170000 1.0000000 0.0000000 0.2300000 0.0000000 1.0000000 $ OXYGEN (10s,5p,2d) -> [4s,3p,2d] $ OXYGEN (9s,4p,1d) -> [3s,2p,1d] $ OXYGEN (1s,1p,1d) a 8 $ S-TYPE FUNCTIONS 10 4 0 11720.0000000 0.0007100 -0.0001600 0.0000000 0.0000000 1759.0000000 0.0054700 -0.0012630 0.0000000 0.0000000 400.8000000 0.0278370 -0.0062670 0.0000000 0.0000000 113.7000000 0.1048000 -0.0257160 0.0000000 0.0000000 37.0300000 0.2830620 -0.0709240 0.0000000 0.0000000 13.2700000 0.4487190 -0.1654110 0.0000000 0.0000000 5.0250000 0.2709520 -0.1169550 0.0000000 0.0000000 1.0130000 0.0154580 0.5573680 0.0000000 0.0000000 0.3023000 0.0000000 0.0000000 1.0000000 0.0000000 0.0789600 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 17.7000000 0.0430180 0.0000000 0.0000000 3.8540000 0.2289130 0.0000000 0.0000000 1.0460000 0.5087280 0.0000000 0.0000000 0.2753000 0.0000000 1.0000000 0.0000000 0.0685600 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.1850000 1.0000000 0.0000000 0.3320000 0.0000000 1.0000000 $ FLUORINE (10s,5p,2d) -> [4s,3p,2d] $ FLUORINE (9s,4p,1d) -> [3s,2p,1d] $ FLUORINE (1s,1p,1d) a 9 $ S-TYPE FUNCTIONS 10 4 0 14710.0000000 0.0007210 -0.0001650 0.0000000 0.0000000 2207.0000000 0.0055530 -0.0013080 0.0000000 0.0000000 502.8000000 0.0282670 -0.0064950 0.0000000 0.0000000 142.6000000 0.1064440 -0.0266910 0.0000000 0.0000000 46.4700000 0.2868140 -0.0736900 0.0000000 0.0000000 16.7000000 0.4486410 -0.1707760 0.0000000 0.0000000 6.3560000 0.2647610 -0.1123270 0.0000000 0.0000000 1.3160000 0.0153330 0.5628140 0.0000000 0.0000000 0.3897000 0.0000000 0.0000000 1.0000000 0.0000000 0.0986300 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 22.6700000 0.0448780 0.0000000 0.0000000 4.9770000 0.2357180 0.0000000 0.0000000 1.3470000 0.5085210 0.0000000 0.0000000 0.3471000 0.0000000 1.0000000 0.0000000 0.0850200 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 1.6400000 1.0000000 0.0000000 0.4640000 0.0000000 1.0000000 $ NEON (10s,5p,2d) -> [4s,3p,2d] $ NEON (9s,4p,1d) -> [3s,2p,1d] $ NEON (1s,1p,1d) a 10 $ S-TYPE FUNCTIONS 10 4 0 17880.0000000 0.0007380 -0.0001720 0.0000000 0.0000000 2683.0000000 0.0056770 -0.0013570 0.0000000 0.0000000 611.5000000 0.0288830 -0.0067370 0.0000000 0.0000000 173.5000000 0.1085400 -0.0276630 0.0000000 0.0000000 56.6400000 0.2909070 -0.0762080 0.0000000 0.0000000 20.4200000 0.4483240 -0.1752270 0.0000000 0.0000000 7.8100000 0.2580260 -0.1070380 0.0000000 0.0000000 1.6530000 0.0150630 0.5670500 0.0000000 0.0000000 0.4869000 0.0000000 0.0000000 1.0000000 0.0000000 0.1230000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 5 3 0 28.3900000 0.0460870 0.0000000 0.0000000 6.2700000 0.2401810 0.0000000 0.0000000 1.6950000 0.5087440 0.0000000 0.0000000 0.4317000 0.0000000 1.0000000 0.0000000 0.1064000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 2.2020000 1.0000000 0.0000000 0.6310000 0.0000000 1.0000000 $ SODIUM (13s,9p,2d) -> [5s,4p,2d] $ SODIUM (12s,8p,1d) -> [4s,3p,1d] $ SODIUM (1s,1p,1d) a 11 $ S-TYPE FUNCTIONS 13 5 0 31700.0000000 0.458878D-03 -0.112162D-03 0.170160D-04 0.0000000 0.0000000 4755.0000000 0.355070D-02 -0.868512D-03 0.130693D-03 0.0000000 0.0000000 1082.0000000 0.182618D-01 -0.451330D-02 0.687784D-03 0.0000000 0.0000000 306.4000000 0.716650D-01 -0.181436D-01 0.272359D-02 0.0000000 0.0000000 99.5300000 0.212346D+00 -0.580799D-01 0.895529D-02 0.0000000 0.0000000 35.4200000 0.416203D+00 -0.137653D+00 0.207832D-01 0.0000000 0.0000000 13.3000000 0.373020D+00 -0.193908D+00 0.319380D-01 0.0000000 0.0000000 4.3920000 0.625054D-01 0.858009D-01 -0.191368D-01 0.0000000 0.0000000 1.6760000 -0.624532D-02 0.604419D+00 -0.102595D+00 0.0000000 0.0000000 0.5889000 0.243374D-02 0.441719D+00 -0.198945D+00 0.0000000 0.0000000 0.0564000 -0.442381D-03 0.130547D-01 0.655952D+00 0.0000000 0.0000000 0.0230700 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0072500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 138.1000000 0.579641D-02 -0.581531D-03 0.0000000 0.0000000 32.2400000 0.415756D-01 -0.407306D-02 0.0000000 0.0000000 9.9850000 0.162873D+00 -0.167937D-01 0.0000000 0.0000000 3.4840000 0.359401D+00 -0.353268D-01 0.0000000 0.0000000 1.2310000 0.449988D+00 -0.521971D-01 0.0000000 0.0000000 0.4177000 0.227507D+00 -0.168359D-01 0.0000000 0.0000000 0.0651300 0.808247D-02 0.434613D+00 0.0000000 0.0000000 0.0205300 0.0000000 0.0000000 1.0000000 0.0000000 0.0063300 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.0973000 1.0000000 0.0000000 0.0468000 0.0000000 1.0000000 $ MAGNESIUM (13s,9p,2d) -> [5s,4p,2d] $ MAGNESIUM (12s,8p,1d) -> [4s,3p,1d] $ MAGNESIUM (1s,1p,1d) a 12 $ S-TYPE FUNCTIONS 13 5 0 47390.0000000 0.346023D-03 -0.877839D-04 0.169628D-04 0.0000000 0.0000000 7108.0000000 0.268077D-02 -0.674725D-03 0.129865D-03 0.0000000 0.0000000 1618.0000000 0.138367D-01 -0.355603D-02 0.688831D-03 0.0000000 0.0000000 458.4000000 0.551767D-01 -0.142154D-01 0.273533D-02 0.0000000 0.0000000 149.3000000 0.169660D+00 -0.476748D-01 0.931224D-02 0.0000000 0.0000000 53.5900000 0.364703D+00 -0.114892D+00 0.223265D-01 0.0000000 0.0000000 20.7000000 0.406856D+00 -0.200676D+00 0.411195D-01 0.0000000 0.0000000 8.3840000 0.135089D+00 -0.341224D-01 0.545642D-02 0.0000000 0.0000000 2.5420000 0.490884D-02 0.570454D+00 -0.134012D+00 0.0000000 0.0000000 0.8787000 0.286460D-03 0.542309D+00 -0.256176D+00 0.0000000 0.0000000 0.1077000 0.264590D-04 0.218128D-01 0.605856D+00 0.0000000 0.0000000 0.0399900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0148800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 179.9000000 0.538161D-02 -0.865948D-03 0.0000000 0.0000000 42.1400000 0.392418D-01 -0.615978D-02 0.0000000 0.0000000 13.1300000 0.157445D+00 -0.261519D-01 0.0000000 0.0000000 4.6280000 0.358535D+00 -0.570647D-01 0.0000000 0.0000000 1.6700000 0.457226D+00 -0.873906D-01 0.0000000 0.0000000 0.5857000 0.215918D+00 -0.122990D-01 0.0000000 0.0000000 0.1311000 0.664948D-02 0.502085D+00 0.0000000 0.0000000 0.0411200 0.0000000 0.0000000 1.0000000 0.0000000 0.0093500 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1870000 1.0000000 0.0000000 0.0595000 0.0000000 1.0000000 $ ALUMINUM (13s,9p,2d) -> [5s,4p,2d] $ ALUMINUM (12s,8p,1d) -> [4s,3p,1d] $ ALUMINUM (1s,1p,1d) a 13 $ S-TYPE FUNCTIONS 13 5 0 64150.0000000 0.290250D-03 -0.758048D-04 0.175078D-04 0.0000000 0.0000000 9617.0000000 0.225064D-02 -0.581791D-03 0.134208D-03 0.0000000 0.0000000 2189.0000000 0.116459D-01 -0.308113D-02 0.712442D-03 0.0000000 0.0000000 620.5000000 0.467377D-01 -0.123112D-01 0.284330D-02 0.0000000 0.0000000 202.7000000 0.146299D+00 -0.419781D-01 0.976842D-02 0.0000000 0.0000000 73.1500000 0.330283D+00 -0.103371D+00 0.241850D-01 0.0000000 0.0000000 28.5500000 0.415861D+00 -0.196308D+00 0.474993D-01 0.0000000 0.0000000 11.7700000 0.189253D+00 -0.830002D-01 0.203621D-01 0.0000000 0.0000000 3.3000000 0.115889D-01 0.541040D+00 -0.158788D+00 0.0000000 0.0000000 1.1730000 -0.128385D-02 0.578796D+00 -0.311694D+00 0.0000000 0.0000000 0.1752000 0.425883D-03 0.288147D-01 0.620147D+00 0.0000000 0.0000000 0.0647300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0231000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 258.8000000 0.406847D-02 -0.748053D-03 0.0000000 0.0000000 60.8900000 0.306815D-01 -0.545796D-02 0.0000000 0.0000000 19.1400000 0.129149D+00 -0.245371D-01 0.0000000 0.0000000 6.8810000 0.320831D+00 -0.582138D-01 0.0000000 0.0000000 2.5740000 0.453815D+00 -0.983756D-01 0.0000000 0.0000000 0.9572000 0.275066D+00 -0.260064D-01 0.0000000 0.0000000 0.2099000 0.190807D-01 0.464020D+00 0.0000000 0.0000000 0.0598600 0.0000000 0.0000000 1.0000000 0.0000000 0.0153000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.1890000 1.0000000 0.0000000 0.0535000 0.0000000 1.0000000 $ SILICON (13s,9p,2d) -> [5s,4p,2d] $ SILICON (12s,8p,1d) -> [4s,3p,1d] $ SILICON (1s,1p,1d) a 14 $ S-TYPE FUNCTIONS 13 5 0 78860.0000000 0.270443D-03 -0.723177D-04 0.185113D-04 0.0000000 0.0000000 11820.0000000 0.209717D-02 -0.555116D-03 0.142236D-03 0.0000000 0.0000000 2692.0000000 0.108506D-01 -0.293805D-02 0.752185D-03 0.0000000 0.0000000 763.4000000 0.436754D-01 -0.117687D-01 0.302279D-02 0.0000000 0.0000000 249.6000000 0.137653D+00 -0.402907D-01 0.103677D-01 0.0000000 0.0000000 90.2800000 0.316644D+00 -0.100609D+00 0.262563D-01 0.0000000 0.0000000 35.2900000 0.418581D+00 -0.196528D+00 0.523989D-01 0.0000000 0.0000000 14.5100000 0.210212D+00 -0.102382D+00 0.290959D-01 0.0000000 0.0000000 4.0530000 0.144952D-01 0.527190D+00 -0.178003D+00 0.0000000 0.0000000 1.4820000 -0.203590D-02 0.593251D+00 -0.346874D+00 0.0000000 0.0000000 0.2517000 0.624186D-03 0.332652D-01 0.623020D+00 0.0000000 0.0000000 0.0924300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0332000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 315.9000000 0.392656D-02 -0.858302D-03 0.0000000 0.0000000 74.4200000 0.298811D-01 -0.630328D-02 0.0000000 0.0000000 23.4800000 0.127212D+00 -0.288255D-01 0.0000000 0.0000000 8.4880000 0.320943D+00 -0.694560D-01 0.0000000 0.0000000 3.2170000 0.455429D+00 -0.119493D+00 0.0000000 0.0000000 1.2290000 0.268563D+00 -0.199581D-01 0.0000000 0.0000000 0.2964000 0.188336D-01 0.510268D+00 0.0000000 0.0000000 0.0876800 0.0000000 0.0000000 1.0000000 0.0000000 0.0250000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.2750000 1.0000000 0.0000000 0.0823000 0.0000000 1.0000000 $ PHOSPHOROUS (13s,9p,2d) -> [5s,4p,2d] $ PHOSPHOROUS (12s,8p,1d) -> [4s,3p,1d] $ PHOSPHOROUS (1s,1p,1d) a 15 $ S-TYPE FUNCTIONS 13 5 0 94840.0000000 0.255509D-03 -0.696939D-04 0.191199D-04 0.0000000 0.0000000 14220.0000000 0.198193D-02 -0.535266D-03 0.147223D-03 0.0000000 0.0000000 3236.0000000 0.102760D-01 -0.283709D-02 0.777912D-03 0.0000000 0.0000000 917.1000000 0.414823D-01 -0.113983D-01 0.314546D-02 0.0000000 0.0000000 299.5000000 0.131984D+00 -0.392929D-01 0.108200D-01 0.0000000 0.0000000 108.1000000 0.308662D+00 -0.996364D-01 0.279957D-01 0.0000000 0.0000000 42.1800000 0.420647D+00 -0.197983D+00 0.563978D-01 0.0000000 0.0000000 17.2800000 0.222878D+00 -0.114860D+00 0.358190D-01 0.0000000 0.0000000 4.8580000 0.164035D-01 0.518595D+00 -0.193387D+00 0.0000000 0.0000000 1.8180000 -0.254255D-02 0.601847D+00 -0.372097D+00 0.0000000 0.0000000 0.3372000 0.748050D-03 0.368612D-01 0.624246D+00 0.0000000 0.0000000 0.1232000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0417000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 370.5000000 0.395005D-02 -0.959832D-03 0.0000000 0.0000000 87.3300000 0.302492D-01 -0.711177D-02 0.0000000 0.0000000 27.5900000 0.129554D+00 -0.327122D-01 0.0000000 0.0000000 10.0000000 0.327594D+00 -0.795784D-01 0.0000000 0.0000000 3.8250000 0.456992D+00 -0.135016D+00 0.0000000 0.0000000 1.4940000 0.253086D+00 -0.910585D-02 0.0000000 0.0000000 0.3921000 0.168798D-01 0.537802D+00 0.0000000 0.0000000 0.1186000 0.0000000 0.0000000 1.0000000 0.0000000 0.0343000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.3730000 1.0000000 0.0000000 0.1130000 0.0000000 1.0000000 $ SULFUR (13s,9p,2d) -> [5s,4p,2d] $ SULFUR (12s,8p,1d) -> [4s,3p,1d] $ SULFUR (1s,1p,1d) a 16 $ S-TYPE FUNCTIONS 13 5 0 110800.0000000 0.247635D-03 -0.687039D-04 0.199077D-04 0.0000000 0.0000000 16610.0000000 0.192026D-02 -0.527681D-03 0.153483D-03 0.0000000 0.0000000 3781.0000000 0.996192D-02 -0.279671D-02 0.809503D-03 0.0000000 0.0000000 1071.0000000 0.402975D-01 -0.112651D-01 0.328974D-02 0.0000000 0.0000000 349.8000000 0.128604D+00 -0.388834D-01 0.112967D-01 0.0000000 0.0000000 126.3000000 0.303480D+00 -0.995025D-01 0.296385D-01 0.0000000 0.0000000 49.2600000 0.421432D+00 -0.199740D+00 0.599851D-01 0.0000000 0.0000000 20.1600000 0.230781D+00 -0.123360D+00 0.413248D-01 0.0000000 0.0000000 5.7200000 0.178971D-01 0.513194D+00 -0.207474D+00 0.0000000 0.0000000 2.1820000 -0.297516D-02 0.607120D+00 -0.392889D+00 0.0000000 0.0000000 0.4327000 0.849522D-03 0.396753D-01 0.632840D+00 0.0000000 0.0000000 0.1570000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0507000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 399.7000000 0.447541D-02 -0.116251D-02 0.0000000 0.0000000 94.1900000 0.341708D-01 -0.865664D-02 0.0000000 0.0000000 29.7500000 0.144250D+00 -0.390886D-01 0.0000000 0.0000000 10.7700000 0.353928D+00 -0.934625D-01 0.0000000 0.0000000 4.1190000 0.459085D+00 -0.147994D+00 0.0000000 0.0000000 1.6250000 0.206383D+00 0.301904D-01 0.0000000 0.0000000 0.4726000 0.102141D-01 0.561573D+00 0.0000000 0.0000000 0.1407000 0.0000000 0.0000000 1.0000000 0.0000000 0.0399000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.4790000 1.0000000 0.0000000 0.1520000 0.0000000 1.0000000 $ CHLORINE (13s,9p,2d) -> [5s,4p,2d] $ CHLORINE (12s,8p,1d) -> [4s,3p,1d] $ CHLORINE (1s,1p,1d) a 17 $ S-TYPE FUNCTIONS 13 5 0 127900.0000000 0.241153D-03 -0.678922D-04 0.204986D-04 0.0000000 0.0000000 19170.0000000 0.187095D-02 -0.521836D-03 0.158298D-03 0.0000000 0.0000000 4363.0000000 0.970827D-02 -0.276513D-02 0.833639D-03 0.0000000 0.0000000 1236.0000000 0.393153D-01 -0.111537D-01 0.339880D-02 0.0000000 0.0000000 403.6000000 0.125932D+00 -0.385919D-01 0.116738D-01 0.0000000 0.0000000 145.7000000 0.299341D+00 -0.994848D-01 0.309622D-01 0.0000000 0.0000000 56.8100000 0.421886D+00 -0.201392D+00 0.629533D-01 0.0000000 0.0000000 23.2300000 0.237201D+00 -0.130313D+00 0.460257D-01 0.0000000 0.0000000 6.6440000 0.191531D-01 0.509443D+00 -0.219312D+00 0.0000000 0.0000000 2.5750000 -0.334792D-02 0.610725D+00 -0.408773D+00 0.0000000 0.0000000 0.5371000 0.929883D-03 0.421549D-01 0.638465D+00 0.0000000 0.0000000 0.1938000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0608000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 417.6000000 0.525982D-02 -0.143570D-02 0.0000000 0.0000000 98.3300000 0.398332D-01 -0.107796D-01 0.0000000 0.0000000 31.0400000 0.164655D+00 -0.470075D-01 0.0000000 0.0000000 11.1900000 0.387322D+00 -0.111030D+00 0.0000000 0.0000000 4.2490000 0.457072D+00 -0.153275D+00 0.0000000 0.0000000 1.6240000 0.151636D+00 0.894609D-01 0.0000000 0.0000000 0.5322000 0.181615D-02 0.579444D+00 0.0000000 0.0000000 0.1620000 0.0000000 0.0000000 1.0000000 0.0000000 0.0466000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.6000000 1.0000000 0.0000000 0.1960000 0.0000000 1.0000000 $ ARGON (13s,9p,2d) -> [5s,4p,2d] $ ARGON (12s,8p,1d) -> [4s,3p,1d] $ ARGON (1s,1p,1d) a 18 $ S-TYPE FUNCTIONS 13 5 0 145700.0000000 0.236700D-03 -0.674910D-04 0.210457D-04 0.0000000 0.0000000 21840.0000000 0.183523D-02 -0.518522D-03 0.162565D-03 0.0000000 0.0000000 4972.0000000 0.952860D-02 -0.274825D-02 0.855463D-03 0.0000000 0.0000000 1408.0000000 0.386283D-01 -0.111007D-01 0.349745D-02 0.0000000 0.0000000 459.7000000 0.124081D+00 -0.384820D-01 0.120156D-01 0.0000000 0.0000000 165.9000000 0.296471D+00 -0.997599D-01 0.321368D-01 0.0000000 0.0000000 64.6900000 0.422068D+00 -0.203088D+00 0.655279D-01 0.0000000 0.0000000 26.4400000 0.241711D+00 -0.135608D+00 0.499370D-01 0.0000000 0.0000000 7.6280000 0.200509D-01 0.507195D+00 -0.229769D+00 0.0000000 0.0000000 2.9960000 -0.361000D-02 0.612898D+00 -0.421006D+00 0.0000000 0.0000000 0.6504000 0.975607D-03 0.442968D-01 0.642331D+00 0.0000000 0.0000000 0.2337000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0709000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 9 4 0 453.7000000 0.570555D-02 -0.160655D-02 0.0000000 0.0000000 106.8000000 0.430460D-01 -0.121714D-01 0.0000000 0.0000000 33.7300000 0.176591D+00 -0.520789D-01 0.0000000 0.0000000 12.1300000 0.406863D+00 -0.123737D+00 0.0000000 0.0000000 4.5940000 0.452549D+00 -0.151619D+00 0.0000000 0.0000000 1.6780000 0.122801D+00 0.142425D+00 0.0000000 0.0000000 0.5909000 -0.445996D-02 0.584501D+00 0.0000000 0.0000000 0.1852000 0.0000000 0.0000000 1.0000000 0.0000000 0.0533000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 2 2 0 0.7380000 1.0000000 0.0000000 0.2400000 0.0000000 1.0000000 $ SCANDIUM (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ SCANDIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ SCANDIUM (1s,1p,1d,1f) a 21 $ S-TYPE FUNCTIONS 21 7 0 2.715278E+06 8.147221E-06 -4.722109E-06 9.139905E-07 -2.201951E-07 -3.757238E-07 0.0000000 0.0000000 4.065984E+05 6.334788E-05 -3.671829E-05 7.108513E-06 -1.711419E-06 -2.981907E-06 0.0000000 0.0000000 9.253004E+04 3.330384E-04 -1.930883E-04 3.738126E-05 -9.008469E-06 -1.522586E-05 0.0000000 0.0000000 2.620792E+04 1.404055E-03 -8.146870E-04 1.578828E-04 -3.799997E-05 -6.684686E-05 0.0000000 0.0000000 8.549429E+03 5.081725E-03 -2.955526E-03 5.737686E-04 -1.383227E-04 -2.313129E-04 0.0000000 0.0000000 3.085975E+03 1.626926E-02 -9.520035E-03 1.859244E-03 -4.473692E-04 -7.959729E-04 0.0000000 0.0000000 1.203172E+03 4.624577E-02 -2.746858E-02 5.433182E-03 -1.310691E-03 -2.161961E-03 0.0000000 0.0000000 4.984869E+02 1.137223E-01 -6.991528E-02 1.425387E-02 -3.429860E-03 -6.206459E-03 0.0000000 0.0000000 2.167360E+02 2.257636E-01 -1.499251E-01 3.246144E-02 -7.847579E-03 -1.261905E-02 0.0000000 0.0000000 9.787476E+01 3.106700E-01 -2.459153E-01 6.003454E-02 -1.447189E-02 -2.739459E-02 0.0000000 0.0000000 4.520433E+01 2.191906E-01 -2.401293E-01 6.916105E-02 -1.690669E-02 -2.336516E-02 0.0000000 0.0000000 2.021187E+01 7.215879E-02 3.567987E-02 -2.113084E-02 5.396115E-03 -5.734627E-03 0.0000000 0.0000000 9.574751E+00 1.187030E-01 4.915023E-01 -2.666832E-01 6.671062E-02 1.536025E-01 0.0000000 0.0000000 4.540346E+00 1.220532E-01 4.911381E-01 -4.367591E-01 1.178356E-01 1.447100E-01 0.0000000 0.0000000 1.995687E+00 2.136795E-02 9.120633E-02 6.498243E-02 -2.738134E-02 9.359699E-02 0.0000000 0.0000000 9.422150E-01 -5.357246E-04 -5.356723E-03 7.009599E-01 -2.260149E-01 -8.687730E-01 0.0000000 0.0000000 4.178450E-01 2.435774E-04 8.812836E-04 4.515562E-01 -3.073539E-01 2.114597E-02 0.0000000 0.0000000 9.576100E-02 -8.796617E-05 -7.605536E-04 3.011910E-02 2.544054E-01 2.275498E+00 0.0000000 0.0000000 5.135100E-02 7.878246E-05 6.340116E-04 -1.329480E-02 5.981590E-01 -1.190770E+00 0.0000000 0.0000000 2.387800E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.110000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.059219E+04 4.500000E-05 -1.500000E-05 -4.000000E-06 4.000000E-06 0.0000000 0.0000000 2.507533E+03 4.010000E-04 -1.310000E-04 -3.200000E-05 3.900000E-05 0.0000000 0.0000000 8.144571E+02 2.302000E-03 -7.570000E-04 -1.850000E-04 2.210000E-04 0.0000000 0.0000000 3.115195E+02 1.003700E-02 -3.318000E-03 -8.080000E-04 9.840000E-04 0.0000000 0.0000000 1.319617E+02 3.495400E-02 -1.170600E-02 -2.870000E-03 3.423000E-03 0.0000000 0.0000000 5.998718E+01 9.790900E-02 -3.360400E-02 -8.207000E-03 9.993000E-03 0.0000000 0.0000000 2.866250E+01 2.106800E-01 -7.487900E-02 -1.847300E-02 2.191600E-02 0.0000000 0.0000000 1.410851E+01 3.300930E-01 -1.225480E-01 -3.010100E-02 3.700800E-02 0.0000000 0.0000000 7.103706E+00 3.310270E-01 -1.302760E-01 -3.294300E-02 3.779400E-02 0.0000000 0.0000000 3.609200E+00 1.579600E-01 1.459600E-02 7.958000E-03 -4.379000E-03 0.0000000 0.0000000 1.776070E+00 2.209900E-02 3.091840E-01 8.799300E-02 -1.101640E-01 0.0000000 0.0000000 8.547600E-01 -1.605000E-03 4.629980E-01 1.523770E-01 -1.610170E-01 0.0000000 0.0000000 4.022390E-01 -1.326000E-03 3.049570E-01 9.717000E-02 -1.824820E-01 0.0000000 0.0000000 1.546650E-01 -2.800000E-04 5.087800E-02 -2.569380E-01 3.886110E-01 0.0000000 0.0000000 6.494500E-02 3.400000E-05 -4.493000E-03 -5.878150E-01 6.911000E-01 0.0000000 0.0000000 2.635900E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.066000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 5.051380E+01 4.266000E-03 -4.389000E-03 0.0000000 0.0000000 1.474050E+01 2.770800E-02 -2.836300E-02 0.0000000 0.0000000 5.195000E+00 1.000010E-01 -1.051370E-01 0.0000000 0.0000000 2.028460E+00 2.315810E-01 -2.348540E-01 0.0000000 0.0000000 8.040860E-01 3.460330E-01 -3.246090E-01 0.0000000 0.0000000 3.076890E-01 3.733740E-01 -6.428900E-02 0.0000000 0.0000000 1.113920E-01 2.642880E-01 6.017490E-01 0.0000000 0.0000000 3.735200E-02 0.0000000 0.0000000 1.0000000 0.0000000 1.244000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 7.126000E-01 3.617450E-01 0.0000000 1.636000E-01 8.218680E-01 0.0000000 4.063000E-02 0.0000000 1.0000000 $ TITANIUM (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ TITANIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ TITANIUM (1s,1p,1d,1f) a 22 $ S-TYPE FUNCTIONS 21 7 0 3.014643E+06 8.060782E-06 -4.630486E-06 9.230559E-07 -2.180323E-07 -3.975126E-07 0.0000000 0.0000000 4.514329E+05 6.267518E-05 -3.600451E-05 7.178974E-06 -1.694860E-06 -3.161080E-06 0.0000000 0.0000000 1.027338E+05 3.295006E-04 -1.893420E-04 3.775134E-05 -8.919208E-06 -1.609375E-05 0.0000000 0.0000000 2.909817E+04 1.389203E-03 -7.988781E-04 1.594532E-04 -3.763633E-05 -7.092947E-05 0.0000000 0.0000000 9.492330E+03 5.028469E-03 -2.898698E-03 5.795150E-04 -1.369575E-04 -2.442710E-04 0.0000000 0.0000000 3.426346E+03 1.610419E-02 -9.339701E-03 1.878414E-03 -4.432894E-04 -8.457892E-04 0.0000000 0.0000000 1.335896E+03 4.581232E-02 -2.697464E-02 5.492747E-03 -1.298868E-03 -2.282208E-03 0.0000000 0.0000000 5.535026E+02 1.128613E-01 -6.878913E-02 1.443297E-02 -3.406752E-03 -6.619873E-03 0.0000000 0.0000000 2.406925E+02 2.248193E-01 -1.481037E-01 3.296408E-02 -7.810829E-03 -1.335024E-02 0.0000000 0.0000000 1.087293E+02 3.114571E-01 -2.445253E-01 6.125493E-02 -1.449245E-02 -2.955830E-02 0.0000000 0.0000000 5.026457E+01 2.224995E-01 -2.419916E-01 7.134113E-02 -1.708136E-02 -2.477039E-02 0.0000000 0.0000000 2.258004E+01 7.293128E-02 3.183790E-02 -1.973150E-02 4.897666E-03 -8.414624E-03 0.0000000 0.0000000 1.071432E+01 1.160683E-01 4.932686E-01 -2.741869E-01 6.753108E-02 1.693855E-01 0.0000000 0.0000000 5.093546E+00 1.194774E-01 4.939655E-01 -4.440977E-01 1.173318E-01 1.500787E-01 0.0000000 0.0000000 2.244183E+00 2.097868E-02 9.196313E-02 7.776084E-02 -2.985025E-02 9.787777E-02 0.0000000 0.0000000 1.059570E+00 -5.091715E-04 -5.316992E-03 7.068444E-01 -2.277634E-01 -9.653608E-01 0.0000000 0.0000000 4.688490E-01 2.217859E-04 8.085624E-04 4.413892E-01 -2.928115E-01 1.489721E-01 0.0000000 0.0000000 1.061430E-01 -7.636896E-05 -6.918459E-04 2.799769E-02 2.665300E-01 2.191179E+00 0.0000000 0.0000000 5.526200E-02 7.719539E-05 6.086512E-04 -1.210790E-02 5.912406E-01 -1.243325E+00 0.0000000 0.0000000 2.546500E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.173000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.191203E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 0.0000000 0.0000000 2.819947E+03 3.910000E-04 -1.310000E-04 3.100000E-05 3.900000E-05 0.0000000 0.0000000 9.159479E+02 2.248000E-03 -7.550000E-04 1.820000E-04 2.230000E-04 0.0000000 0.0000000 3.503842E+02 9.823000E-03 -3.319000E-03 7.950000E-04 9.920000E-04 0.0000000 0.0000000 1.484825E+02 3.433800E-02 -1.175000E-02 2.833000E-03 3.476000E-03 0.0000000 0.0000000 6.753944E+01 9.666600E-02 -3.392200E-02 8.154000E-03 1.017200E-02 0.0000000 0.0000000 3.230332E+01 2.094170E-01 -7.616400E-02 1.847200E-02 2.257600E-02 0.0000000 0.0000000 1.592786E+01 3.301890E-01 -1.257020E-01 3.040000E-02 3.823800E-02 0.0000000 0.0000000 8.038035E+00 3.319360E-01 -1.330980E-01 3.304700E-02 3.933700E-02 0.0000000 0.0000000 4.093916E+00 1.584880E-01 1.740600E-02 -8.251000E-03 -6.106000E-03 0.0000000 0.0000000 2.022390E+00 2.231000E-02 3.151650E-01 -8.855400E-02 -1.129620E-01 0.0000000 0.0000000 9.761020E-01 -1.566000E-03 4.618140E-01 -1.496120E-01 -1.681140E-01 0.0000000 0.0000000 4.595950E-01 -1.324000E-03 2.998560E-01 -9.422700E-02 -1.659320E-01 0.0000000 0.0000000 1.771520E-01 -2.710000E-04 5.000000E-02 2.508460E-01 3.914030E-01 0.0000000 0.0000000 7.351700E-02 3.200000E-05 -4.230000E-03 5.866430E-01 6.818400E-01 0.0000000 0.0000000 2.940100E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.176000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 6.401300E+01 3.887000E-03 -3.970000E-03 0.0000000 0.0000000 1.881790E+01 2.639900E-02 -2.687300E-02 0.0000000 0.0000000 6.728700E+00 9.751100E-02 -1.022750E-01 0.0000000 0.0000000 2.664130E+00 2.328480E-01 -2.377280E-01 0.0000000 0.0000000 1.078680E+00 3.531520E-01 -3.121140E-01 0.0000000 0.0000000 4.232090E-01 3.721860E-01 -4.237800E-02 0.0000000 0.0000000 1.559990E-01 2.476720E-01 5.886580E-01 0.0000000 0.0000000 5.188400E-02 0.0000000 0.0000000 1.0000000 0.0000000 1.726000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 1.227400E+00 3.581580E-01 0.0000000 2.788000E-01 8.257940E-01 0.0000000 8.266000E-02 0.0000000 1.0000000 $ VANADIUM (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ VANADIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ VANADIUM (1s,1p,1d,1f) a 23 $ S-TYPE FUNCTIONS 21 7 0 3.321857E+06 8.039999E-06 -4.503003E-06 9.320648E-07 -2.158944E-07 -4.093416E-07 0.0000000 0.0000000 4.974356E+05 6.251402E-05 -3.501295E-05 7.249306E-06 -1.678519E-06 -3.258956E-06 0.0000000 0.0000000 1.132027E+05 3.286553E-04 -1.841339E-04 3.811967E-05 -8.831213E-06 -1.656390E-05 0.0000000 0.0000000 3.206333E+04 1.385697E-03 -7.769216E-04 1.610238E-04 -3.727769E-05 -7.316689E-05 0.0000000 0.0000000 1.045962E+04 5.016217E-03 -2.819505E-03 5.852210E-04 -1.356099E-04 -2.512784E-04 0.0000000 0.0000000 3.775506E+03 1.606931E-02 -9.087486E-03 1.897502E-03 -4.392351E-04 -8.732657E-04 0.0000000 0.0000000 1.472040E+03 4.574242E-02 -2.627134E-02 5.550909E-03 -1.286948E-03 -2.347654E-03 0.0000000 0.0000000 6.099331E+02 1.128544E-01 -6.712726E-02 1.460584E-02 -3.382149E-03 -6.853150E-03 0.0000000 0.0000000 2.652634E+02 2.254344E-01 -1.451130E-01 3.342974E-02 -7.765646E-03 -1.376420E-02 0.0000000 0.0000000 1.198607E+02 3.140461E-01 -2.412483E-01 6.235722E-02 -1.447985E-02 -3.084679E-02 0.0000000 0.0000000 5.544891E+01 2.267819E-01 -2.416314E-01 7.312435E-02 -1.715502E-02 -2.562208E-02 0.0000000 0.0000000 2.498372E+01 7.334069E-02 3.067362E-02 -1.911472E-02 4.610101E-03 -1.005123E-02 0.0000000 0.0000000 1.188056E+01 1.102474E-01 4.970415E-01 -2.817249E-01 6.827831E-02 1.795330E-01 0.0000000 0.0000000 5.660311E+00 1.131358E-01 4.958875E-01 -4.488151E-01 1.161368E-01 1.522400E-01 0.0000000 0.0000000 2.495703E+00 1.971295E-02 9.181868E-02 9.202696E-02 -3.277049E-02 9.483887E-02 0.0000000 0.0000000 1.177866E+00 -4.719088E-04 -5.392514E-03 7.110117E-01 -2.280000E-01 -1.014876E+00 0.0000000 0.0000000 5.200440E-01 1.861606E-04 7.102380E-04 4.309274E-01 -2.793991E-01 2.308810E-01 0.0000000 0.0000000 1.159650E-01 -6.208598E-05 -6.363128E-04 2.604589E-02 2.771165E-01 2.113321E+00 0.0000000 0.0000000 5.893800E-02 7.295314E-05 5.979932E-04 -1.101049E-02 5.852999E-01 -1.253048E+00 0.0000000 0.0000000 2.694600E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.232000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.327320E+04 4.300000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 0.0000000 0.0000000 3.142126E+03 3.840000E-04 -1.310000E-04 3.200000E-05 3.900000E-05 0.0000000 0.0000000 1.020588E+03 2.210000E-03 -7.550000E-04 1.830000E-04 2.230000E-04 0.0000000 0.0000000 3.904407E+02 9.678000E-03 -3.325000E-03 8.020000E-04 9.960000E-04 0.0000000 0.0000000 1.655043E+02 3.393600E-02 -1.181100E-02 2.862000E-03 3.498000E-03 0.0000000 0.0000000 7.532006E+01 9.591700E-02 -3.425600E-02 8.287000E-03 1.029600E-02 0.0000000 0.0000000 3.605503E+01 2.088530E-01 -7.736300E-02 1.887000E-02 2.296200E-02 0.0000000 0.0000000 1.780436E+01 3.306600E-01 -1.284560E-01 3.130700E-02 3.920800E-02 0.0000000 0.0000000 9.002929E+00 3.323120E-01 -1.350780E-01 3.366000E-02 3.994300E-02 0.0000000 0.0000000 4.594544E+00 1.581880E-01 2.083800E-02 -9.479000E-03 -7.121000E-03 0.0000000 0.0000000 2.276760E+00 2.225200E-02 3.204990E-01 -9.231300E-02 -1.162250E-01 0.0000000 0.0000000 1.101178E+00 -1.565000E-03 4.602600E-01 -1.489890E-01 -1.694960E-01 0.0000000 0.0000000 5.186380E-01 -1.353000E-03 2.953460E-01 -8.364400E-02 -1.553740E-01 0.0000000 0.0000000 2.005650E-01 -2.650000E-04 4.904600E-02 2.493390E-01 3.950220E-01 0.0000000 0.0000000 8.129100E-02 2.900000E-05 -3.824000E-03 5.805150E-01 6.789080E-01 0.0000000 0.0000000 3.179500E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.244000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 7.761150E+01 3.595000E-03 -3.818000E-03 0.0000000 0.0000000 2.291590E+01 2.521000E-02 -2.671700E-02 0.0000000 0.0000000 8.279540E+00 9.478600E-02 -1.036900E-01 0.0000000 0.0000000 3.309930E+00 2.303630E-01 -2.476890E-01 0.0000000 0.0000000 1.358630E+00 3.528940E-01 -3.115230E-01 0.0000000 0.0000000 5.413500E-01 3.704140E-01 -2.282700E-02 0.0000000 0.0000000 2.023560E-01 2.457180E-01 5.697260E-01 0.0000000 0.0000000 6.756800E-02 0.0000000 0.0000000 1.0000000 0.0000000 2.256000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 1.748800E+00 3.900680E-01 0.0000000 4.057000E-01 8.008410E-01 0.0000000 1.311200E-01 0.0000000 1.0000000 $ CHROMIUM (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ CHROMIUM (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ CHROMIUM (1s,1p,1d,1f) a 24 $ S-TYPE FUNCTIONS 21 7 0 6.177194E+06 4.128667E-06 -2.301772E-06 4.862957E-07 -1.102451E-07 2.179893E-07 0.0000000 0.0000000 9.249295E+05 3.210767E-05 -1.789536E-05 3.776645E-06 -8.530233E-07 1.612940E-06 0.0000000 0.0000000 2.104865E+05 1.688416E-04 -9.416174E-05 1.990664E-05 -4.520358E-06 9.111842E-06 0.0000000 0.0000000 5.962005E+04 7.128520E-04 -3.975074E-04 8.389164E-05 -1.891612E-05 3.500645E-05 0.0000000 0.0000000 1.945076E+04 2.589325E-03 -1.447025E-03 3.065706E-04 -6.974344E-05 1.435315E-04 0.0000000 0.0000000 7.022056E+03 8.377350E-03 -4.694622E-03 9.944107E-04 -2.237867E-04 4.035896E-04 0.0000000 0.0000000 2.738763E+03 2.441725E-02 -1.382387E-02 2.961959E-03 -6.754503E-04 1.425177E-03 0.0000000 0.0000000 1.135814E+03 6.365135E-02 -3.674643E-02 7.969473E-03 -1.789346E-03 3.114009E-03 0.0000000 0.0000000 4.950923E+02 1.427618E-01 -8.647185E-02 1.955017E-02 -4.477858E-03 9.814449E-03 0.0000000 0.0000000 2.247487E+02 2.541275E-01 -1.696735E-01 4.085035E-02 -9.140144E-03 1.474698E-02 0.0000000 0.0000000 1.053836E+02 3.009512E-01 -2.507089E-01 6.929003E-02 -1.610562E-02 3.911512E-02 0.0000000 0.0000000 5.019359E+01 1.766513E-01 -1.961156E-01 6.146984E-02 -1.334870E-02 9.170888E-03 0.0000000 0.0000000 2.224957E+01 6.936709E-02 1.457244E-01 -6.981302E-02 1.426027E-02 1.559878E-02 0.0000000 0.0000000 1.098265E+01 1.179579E-01 5.466706E-01 -3.517597E-01 8.931690E-02 -2.816844E-01 0.0000000 0.0000000 5.383665E+00 8.916187E-02 3.979434E-01 -3.828629E-01 8.885279E-02 -6.895261E-03 0.0000000 0.0000000 2.343685E+00 1.103630E-02 5.277007E-02 2.676401E-01 -6.368776E-02 -1.769781E-01 0.0000000 0.0000000 1.105202E+00 -3.546048E-04 -4.374537E-03 7.175950E-01 -2.783262E-01 1.443061E+00 0.0000000 0.0000000 4.878480E-01 1.057311E-04 3.204035E-04 3.020814E-01 -1.830071E-01 -1.029318E+00 0.0000000 0.0000000 8.959900E-02 1.114640E-05 -5.142077E-05 7.749514E-03 6.790937E-01 -1.307667E+00 0.0000000 0.0000000 3.342300E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.247000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.445420E+04 4.400000E-05 -1.500000E-05 4.000000E-06 4.000000E-06 0.0000000 0.0000000 3.421676E+03 3.890000E-04 -1.350000E-04 3.200000E-05 4.000000E-05 0.0000000 0.0000000 1.111387E+03 2.241000E-03 -7.770000E-04 1.850000E-04 2.290000E-04 0.0000000 0.0000000 4.251918E+02 9.821000E-03 -3.427000E-03 8.100000E-04 1.019000E-03 0.0000000 0.0000000 1.802623E+02 3.447100E-02 -1.218900E-02 2.906000E-03 3.602000E-03 0.0000000 0.0000000 8.206117E+01 9.746000E-02 -3.538800E-02 8.391000E-03 1.055000E-02 0.0000000 0.0000000 3.929726E+01 2.119850E-01 -7.991500E-02 1.919300E-02 2.370200E-02 0.0000000 0.0000000 1.941959E+01 3.339900E-01 -1.323350E-01 3.156400E-02 3.998800E-02 0.0000000 0.0000000 9.828899E+00 3.301370E-01 -1.354010E-01 3.341700E-02 4.043700E-02 0.0000000 0.0000000 5.016810E+00 1.522270E-01 3.200800E-02 -1.290700E-02 -1.207400E-02 0.0000000 0.0000000 2.487091E+00 2.042500E-02 3.338490E-01 -9.365900E-02 -1.189390E-01 0.0000000 0.0000000 1.198780E+00 -1.360000E-03 4.617730E-01 -1.499770E-01 -1.781000E-01 0.0000000 0.0000000 5.586950E-01 -1.195000E-03 2.812900E-01 -6.723400E-02 -1.238650E-01 0.0000000 0.0000000 2.089240E-01 -1.970000E-04 4.184300E-02 2.707590E-01 4.297220E-01 0.0000000 0.0000000 8.460800E-02 2.300000E-05 -4.002000E-03 5.758070E-01 6.507860E-01 0.0000000 0.0000000 3.325800E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.307000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 8.857680E+01 3.621000E-03 -4.122000E-03 0.0000000 0.0000000 2.620450E+01 2.576600E-02 -2.930700E-02 0.0000000 0.0000000 9.517470E+00 9.755600E-02 -1.150620E-01 0.0000000 0.0000000 3.822480E+00 2.363120E-01 -2.730680E-01 0.0000000 0.0000000 1.575120E+00 3.582860E-01 -3.144230E-01 0.0000000 0.0000000 6.289280E-01 3.685430E-01 4.209700E-02 0.0000000 0.0000000 2.344240E-01 2.354940E-01 5.914030E-01 0.0000000 0.0000000 7.681500E-02 0.0000000 0.0000000 1.0000000 0.0000000 2.517000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 2.221100E+00 4.235450E-01 0.0000000 5.231000E-01 7.741140E-01 0.0000000 1.763600E-01 0.0000000 1.0000000 $ MANGANESE (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ MANGANESE (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ MANGANESE (1s,1p,1d,1f) a 25 $ S-TYPE FUNCTIONS 21 7 0 3.960805E+06 8.242127E-06 -3.936095E-06 9.462709E-07 -2.095391E-07 -4.121231E-07 0.0000000 0.0000000 5.931155E+05 6.408587E-05 -3.060481E-05 7.360584E-06 -1.629439E-06 -3.282099E-06 0.0000000 0.0000000 1.349768E+05 3.369253E-04 -1.609626E-04 3.869935E-05 -8.570592E-06 -1.667433E-05 0.0000000 0.0000000 3.823067E+04 1.420648E-03 -6.792348E-04 1.635110E-04 -3.619272E-05 -7.369999E-05 0.0000000 0.0000000 1.247154E+04 5.143683E-03 -2.466182E-03 5.941775E-04 -1.316146E-04 -2.529495E-04 0.0000000 0.0000000 4.501743E+03 1.648569E-02 -7.957629E-03 1.927737E-03 -4.266810E-04 -8.801425E-04 0.0000000 0.0000000 1.755212E+03 4.698560E-02 -2.307248E-02 5.641731E-03 -1.250270E-03 -2.365482E-03 0.0000000 0.0000000 7.273039E+02 1.162437E-01 -5.932956E-02 1.487848E-02 -3.294665E-03 -6.926354E-03 0.0000000 0.0000000 3.163678E+02 2.335277E-01 -1.299451E-01 3.414783E-02 -7.581860E-03 -1.393851E-02 0.0000000 0.0000000 1.430098E+02 3.292837E-01 -2.212352E-01 6.405794E-02 -1.422864E-02 -3.143840E-02 0.0000000 0.0000000 6.621805E+01 2.440304E-01 -2.292550E-01 7.557659E-02 -1.693796E-02 -2.625749E-02 0.0000000 0.0000000 2.991896E+01 7.219806E-02 3.580733E-02 -1.946070E-02 4.454298E-03 -1.048313E-02 0.0000000 0.0000000 1.430318E+01 7.687806E-02 5.107602E-01 -2.957874E-01 6.867042E-02 1.856472E-01 0.0000000 0.0000000 6.839451E+00 7.852235E-02 5.008307E-01 -4.521170E-01 1.113335E-01 1.524839E-01 0.0000000 0.0000000 3.012374E+00 1.294109E-02 9.011830E-02 1.224531E-01 -3.900820E-02 7.411368E-02 0.0000000 0.0000000 1.418808E+00 -3.784873E-04 -6.909909E-03 7.169756E-01 -2.215755E-01 -1.018097E+00 0.0000000 0.0000000 6.236240E-01 -2.503203E-05 -1.912925E-04 4.092712E-01 -2.544359E-01 2.980372E-01 0.0000000 0.0000000 1.340980E-01 -2.421517E-05 -6.032312E-04 2.221969E-02 2.865866E-01 1.971989E+00 0.0000000 0.0000000 6.554800E-02 3.462071E-05 5.621608E-04 -9.011202E-03 5.755741E-01 -1.179253E+00 0.0000000 0.0000000 2.958400E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.335000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.620586E+04 4.200000E-05 -1.500000E-05 3.000000E-06 4.000000E-06 0.0000000 0.0000000 3.836274E+03 3.730000E-04 -1.290000E-04 3.000000E-05 4.000000E-05 0.0000000 0.0000000 1.246048E+03 2.149000E-03 -7.480000E-04 1.720000E-04 2.260000E-04 0.0000000 0.0000000 4.767535E+02 9.445000E-03 -3.308000E-03 7.620000E-04 1.013000E-03 0.0000000 0.0000000 2.021895E+02 3.329700E-02 -1.181100E-02 2.726000E-03 3.575000E-03 0.0000000 0.0000000 9.209487E+01 9.475900E-02 -3.453300E-02 7.976000E-03 1.061200E-02 0.0000000 0.0000000 4.414720E+01 2.081440E-01 -7.878500E-02 1.828700E-02 2.390200E-02 0.0000000 0.0000000 2.185468E+01 3.318050E-01 -1.321830E-01 3.077600E-02 4.127900E-02 0.0000000 0.0000000 1.108596E+01 3.331750E-01 -1.371950E-01 3.237300E-02 4.147500E-02 0.0000000 0.0000000 5.674108E+00 1.576010E-01 2.707500E-02 -9.978000E-03 -9.458000E-03 0.0000000 0.0000000 2.823170E+00 2.144500E-02 3.288910E-01 -9.052900E-02 -1.236950E-01 0.0000000 0.0000000 1.368621E+00 -2.558000E-03 4.572800E-01 -1.380040E-01 -1.743920E-01 0.0000000 0.0000000 6.444310E-01 -2.027000E-03 2.889080E-01 -7.796500E-02 -1.291700E-01 0.0000000 0.0000000 2.483820E-01 -3.600000E-04 4.743300E-02 2.295600E-01 4.003480E-01 0.0000000 0.0000000 9.725500E-02 3.400000E-05 -3.522000E-03 5.761220E-01 6.696460E-01 0.0000000 0.0000000 3.663300E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.380000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 1.006630E+02 3.579000E-03 -3.454000E-03 0.0000000 0.0000000 2.983360E+01 2.582700E-02 -2.492500E-02 0.0000000 0.0000000 1.088940E+01 9.855900E-02 -9.763500E-02 0.0000000 0.0000000 4.393580E+00 2.383270E-01 -2.366920E-01 0.0000000 0.0000000 1.817820E+00 3.587070E-01 -2.923500E-01 0.0000000 0.0000000 7.278270E-01 3.650920E-01 -4.973000E-03 0.0000000 0.0000000 2.712950E-01 2.337380E-01 5.065880E-01 0.0000000 0.0000000 8.830900E-02 0.0000000 0.0000000 1.0000000 0.0000000 2.875000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 2.703200E+00 4.267760E-01 0.0000000 6.438000E-01 7.697990E-01 0.0000000 2.226000E-01 0.0000000 1.0000000 $ IRON (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ IRON (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ IRON (1s,1p,1d,1f) a 26 $ S-TYPE FUNCTIONS 21 7 0 4.316265E+06 8.048803E-06 -4.155954E-06 9.532178E-07 -2.063008E-07 -4.009367E-07 0.0000000 0.0000000 6.463424E+05 6.258306E-05 -3.231401E-05 7.414605E-06 -1.604169E-06 -3.189255E-06 0.0000000 0.0000000 1.470897E+05 3.290239E-04 -1.699525E-04 3.898393E-05 -8.438437E-06 -1.623079E-05 0.0000000 0.0000000 4.166152E+04 1.387355E-03 -7.171369E-04 1.647152E-04 -3.563151E-05 -7.157920E-05 0.0000000 0.0000000 1.359077E+04 5.023256E-03 -2.603625E-03 5.985980E-04 -1.295998E-04 -2.463958E-04 0.0000000 0.0000000 4.905750E+03 1.610140E-02 -8.399109E-03 1.942390E-03 -4.201534E-04 -8.544907E-04 0.0000000 0.0000000 1.912746E+03 4.590034E-02 -2.434109E-02 5.687237E-03 -1.231954E-03 -2.307593E-03 0.0000000 0.0000000 7.926043E+02 1.136154E-01 -6.251948E-02 1.501329E-02 -3.248922E-03 -6.728292E-03 0.0000000 0.0000000 3.448065E+02 2.283869E-01 -1.365929E-01 3.452455E-02 -7.493717E-03 -1.366165E-02 0.0000000 0.0000000 1.558999E+02 3.221159E-01 -2.312707E-01 6.495820E-02 -1.410102E-02 -3.062240E-02 0.0000000 0.0000000 7.223091E+01 2.383661E-01 -2.383734E-01 7.716194E-02 -1.691600E-02 -2.631137E-02 0.0000000 0.0000000 3.272506E+01 7.404667E-02 3.123837E-02 -1.873411E-02 4.218996E-03 -9.760183E-03 0.0000000 0.0000000 1.566762E+01 9.214197E-02 5.086818E-01 -3.009185E-01 6.833810E-02 1.801906E-01 0.0000000 0.0000000 7.503483E+00 9.339790E-02 4.987695E-01 -4.554661E-01 1.098201E-01 1.529634E-01 0.0000000 0.0000000 3.312223E+00 1.573965E-02 9.033552E-02 1.286463E-01 -4.009005E-02 5.505413E-02 0.0000000 0.0000000 1.558471E+00 -4.186682E-04 -6.005337E-03 7.183316E-01 -2.174739E-01 -9.551364E-01 0.0000000 0.0000000 6.839140E-01 5.376318E-05 2.312454E-04 4.051743E-01 -2.465135E-01 2.586813E-01 0.0000000 0.0000000 1.467570E-01 -3.816654E-05 -5.643680E-04 2.168227E-02 2.731435E-01 1.834049E+00 0.0000000 0.0000000 7.058300E-02 4.319603E-05 4.992260E-04 -8.343566E-03 5.748321E-01 -9.333240E-01 0.0000000 0.0000000 3.144900E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.401000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.774569E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 0.0000000 0.0000000 4.200721E+03 3.690000E-04 -1.300000E-04 2.900000E-05 4.200000E-05 0.0000000 0.0000000 1.364429E+03 2.129000E-03 -7.510000E-04 1.650000E-04 2.410000E-04 0.0000000 0.0000000 5.220806E+02 9.369000E-03 -3.329000E-03 7.340000E-04 1.085000E-03 0.0000000 0.0000000 2.214595E+02 3.309700E-02 -1.191200E-02 2.626000E-03 3.831000E-03 0.0000000 0.0000000 1.009096E+02 9.443100E-02 -3.493300E-02 7.725000E-03 1.142300E-02 0.0000000 0.0000000 4.840115E+01 2.080770E-01 -7.998900E-02 1.773300E-02 2.579200E-02 0.0000000 0.0000000 2.398536E+01 3.323330E-01 -1.346360E-01 3.005500E-02 4.481800E-02 0.0000000 0.0000000 1.218250E+01 3.329870E-01 -1.385980E-01 3.109400E-02 4.459800E-02 0.0000000 0.0000000 6.242298E+00 1.568430E-01 3.027800E-02 -1.004800E-02 -1.117700E-02 0.0000000 0.0000000 3.110944E+00 2.154900E-02 3.332160E-01 -8.830600E-02 -1.381340E-01 0.0000000 0.0000000 1.509958E+00 -2.095000E-03 4.561530E-01 -1.298240E-01 -1.882850E-01 0.0000000 0.0000000 7.108450E-01 -1.739000E-03 2.850510E-01 -7.693700E-02 -1.073990E-01 0.0000000 0.0000000 2.731900E-01 -3.000000E-04 4.614400E-02 2.126610E-01 4.448630E-01 0.0000000 0.0000000 1.042330E-01 2.900000E-05 -3.249000E-03 5.730610E-01 6.402390E-01 0.0000000 0.0000000 3.829100E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.407000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 1.133440E+02 3.530000E-03 -3.890000E-03 0.0000000 0.0000000 3.364140E+01 2.578400E-02 -2.844200E-02 0.0000000 0.0000000 1.233100E+01 9.911900E-02 -1.124290E-01 0.0000000 0.0000000 4.994780E+00 2.390730E-01 -2.742570E-01 0.0000000 0.0000000 2.072800E+00 3.571990E-01 -3.155460E-01 0.0000000 0.0000000 8.307530E-01 3.621880E-01 5.710900E-02 0.0000000 0.0000000 3.091780E-01 2.364610E-01 5.636040E-01 0.0000000 0.0000000 1.001300E-01 0.0000000 0.0000000 1.0000000 0.0000000 3.243000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 3.224300E+00 4.222490E-01 0.0000000 7.758000E-01 7.714680E-01 0.0000000 2.749000E-01 0.0000000 1.0000000 $ COBALT (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ COBALT (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ COBALT (1s,1p,1d,1f) a 27 $ S-TYPE FUNCTIONS 21 7 0 4.675675E+06 7.979026E-06 -4.200240E-06 9.592692E-07 -2.028840E-07 -3.863053E-07 0.0000000 0.0000000 7.001615E+05 6.204071E-05 -3.265831E-05 7.461851E-06 -1.577580E-06 -3.068788E-06 0.0000000 0.0000000 1.593373E+05 3.261735E-04 -1.717644E-04 3.923137E-05 -8.298813E-06 -1.564826E-05 0.0000000 0.0000000 4.513046E+04 1.375360E-03 -7.247853E-04 1.657706E-04 -3.504154E-05 -6.883588E-05 0.0000000 0.0000000 1.472238E+04 4.979997E-03 -2.631462E-03 6.024335E-04 -1.274655E-04 -2.377367E-04 0.0000000 0.0000000 5.314222E+03 1.596434E-02 -8.489272E-03 1.955217E-03 -4.132695E-04 -8.213173E-04 0.0000000 0.0000000 2.072018E+03 4.552086E-02 -2.460619E-02 5.726326E-03 -1.212261E-03 -2.229630E-03 0.0000000 0.0000000 8.586188E+02 1.127385E-01 -6.322059E-02 1.512984E-02 -3.199318E-03 -6.467841E-03 0.0000000 0.0000000 3.735497E+02 2.268262E-01 -1.381957E-01 3.483973E-02 -7.390972E-03 -1.325463E-02 0.0000000 0.0000000 1.689229E+02 3.203074E-01 -2.340680E-01 6.570351E-02 -1.393649E-02 -2.946686E-02 0.0000000 0.0000000 7.829639E+01 2.374021E-01 -2.415002E-01 7.831503E-02 -1.678575E-02 -2.599066E-02 0.0000000 0.0000000 3.552123E+01 7.477686E-02 3.035312E-02 -1.877037E-02 4.149856E-03 -8.499807E-03 0.0000000 0.0000000 1.704144E+01 9.581872E-02 5.101341E-01 -3.062663E-01 6.797646E-02 1.727316E-01 0.0000000 0.0000000 8.173000E+00 9.649911E-02 4.974939E-01 -4.566429E-01 1.075807E-01 1.512189E-01 0.0000000 0.0000000 3.610318E+00 1.623362E-02 8.970746E-02 1.378169E-01 -4.166022E-02 3.554509E-02 0.0000000 0.0000000 1.697047E+00 -4.535497E-04 -5.941034E-03 7.193676E-01 -2.128044E-01 -8.829353E-01 0.0000000 0.0000000 7.435320E-01 5.113519E-05 2.175362E-04 3.992579E-01 -2.381360E-01 2.143530E-01 0.0000000 0.0000000 1.583440E-01 -4.174508E-05 -5.480155E-04 2.079933E-02 2.650788E-01 1.711865E+00 0.0000000 0.0000000 7.503600E-02 4.027577E-05 4.525804E-04 -7.820663E-03 5.722774E-01 -7.140037E-01 0.0000000 0.0000000 3.309100E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.459000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 1.926778E+04 4.100000E-05 -1.500000E-05 -3.000000E-06 5.000000E-06 0.0000000 0.0000000 4.560986E+03 3.690000E-04 -1.310000E-04 -2.900000E-05 4.500000E-05 0.0000000 0.0000000 1.481436E+03 2.128000E-03 -7.580000E-04 -1.670000E-04 2.550000E-04 0.0000000 0.0000000 5.668671E+02 9.372000E-03 -3.363000E-03 -7.420000E-04 1.144000E-03 0.0000000 0.0000000 2.404910E+02 3.315500E-02 -1.205400E-02 -2.662000E-03 4.061000E-03 0.0000000 0.0000000 1.096105E+02 9.475200E-02 -3.542400E-02 -7.841000E-03 1.209500E-02 0.0000000 0.0000000 5.259491E+01 2.090930E-01 -8.128700E-02 -1.805100E-02 2.747600E-02 0.0000000 0.0000000 2.608361E+01 3.337220E-01 -1.369080E-01 -3.058000E-02 4.755700E-02 0.0000000 0.0000000 1.326143E+01 3.322080E-01 -1.390190E-01 -3.131200E-02 4.730200E-02 0.0000000 0.0000000 6.799778E+00 1.546130E-01 3.546800E-02 1.131100E-02 -1.441800E-02 0.0000000 0.0000000 3.393414E+00 2.090200E-02 3.384980E-01 8.999000E-02 -1.500620E-01 0.0000000 0.0000000 1.648766E+00 -2.024000E-03 4.544330E-01 1.307330E-01 -1.990920E-01 0.0000000 0.0000000 7.762820E-01 -1.697000E-03 2.797930E-01 7.180800E-02 -7.978300E-02 0.0000000 0.0000000 2.980030E-01 -2.800000E-04 4.477600E-02 -2.216580E-01 4.590350E-01 0.0000000 0.0000000 1.136180E-01 2.600000E-05 -3.151000E-03 -5.710250E-01 6.174950E-01 0.0000000 0.0000000 4.162400E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.525000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 1.262640E+02 3.510000E-03 -4.067000E-03 0.0000000 0.0000000 3.752260E+01 2.588400E-02 -3.005300E-02 0.0000000 0.0000000 1.380210E+01 1.000580E-01 -1.196200E-01 0.0000000 0.0000000 5.609270E+00 2.405470E-01 -2.915130E-01 0.0000000 0.0000000 2.333690E+00 3.568430E-01 -3.180480E-01 0.0000000 0.0000000 9.364150E-01 3.595790E-01 9.169800E-02 0.0000000 0.0000000 3.482370E-01 2.366290E-01 5.608230E-01 0.0000000 0.0000000 1.123530E-01 0.0000000 0.0000000 1.0000000 0.0000000 3.625000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 3.772400E+00 4.239660E-01 0.0000000 9.170000E-01 7.684290E-01 0.0000000 3.271500E-01 0.0000000 1.0000000 $ NICKEL (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ NICKEL (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ NICKEL (1s,1p,1d,1f) a 28 $ S-TYPE FUNCTIONS 21 7 0 5.045991E+06 8.208996E-06 -3.657849E-06 9.594149E-07 -2.013753E-07 -3.924245E-07 0.0000000 0.0000000 7.556142E+05 6.382884E-05 -2.844094E-05 7.462614E-06 -1.565832E-06 -3.113909E-06 0.0000000 0.0000000 1.719568E+05 3.355800E-04 -1.495928E-04 3.923843E-05 -8.237182E-06 -1.590447E-05 0.0000000 0.0000000 4.870479E+04 1.415075E-03 -6.313009E-04 1.657868E-04 -3.478105E-05 -6.981394E-05 0.0000000 0.0000000 1.588841E+04 5.124444E-03 -2.293052E-03 6.025905E-04 -1.265265E-04 -2.417848E-04 0.0000000 0.0000000 5.735123E+03 1.643256E-02 -7.405123E-03 1.955662E-03 -4.102589E-04 -8.326195E-04 0.0000000 0.0000000 2.236137E+03 4.689398E-02 -2.152032E-02 5.730391E-03 -1.203834E-03 -2.270294E-03 0.0000000 0.0000000 9.266468E+02 1.163534E-01 -5.560974E-02 1.514756E-02 -3.179062E-03 -6.557427E-03 0.0000000 0.0000000 4.031743E+02 2.350511E-01 -1.230176E-01 3.493499E-02 -7.353828E-03 -1.354288E-02 0.0000000 0.0000000 1.823476E+02 3.350184E-01 -2.130104E-01 6.598072E-02 -1.389022E-02 -2.989768E-02 0.0000000 0.0000000 8.454885E+01 2.534779E-01 -2.265837E-01 7.893083E-02 -1.677875E-02 -2.693106E-02 0.0000000 0.0000000 3.839634E+01 7.300901E-02 3.546796E-02 -1.906249E-02 4.163378E-03 -7.827693E-03 0.0000000 0.0000000 1.845859E+01 6.184244E-02 5.181697E-01 -3.095921E-01 6.814703E-02 1.741667E-01 0.0000000 0.0000000 8.863548E+00 6.302956E-02 5.025630E-01 -4.558610E-01 1.061029E-01 1.595468E-01 0.0000000 0.0000000 3.916227E+00 1.008063E-02 8.955674E-02 1.482931E-01 -4.339980E-02 1.995550E-02 0.0000000 0.0000000 1.838870E+00 -2.244528E-04 -7.031311E-03 7.134039E-01 -2.094950E-01 -8.897000E-01 0.0000000 0.0000000 8.043620E-01 -5.932767E-05 -4.339167E-04 3.976063E-01 -2.310271E-01 2.486892E-01 0.0000000 0.0000000 1.697970E-01 -1.158562E-05 -5.831711E-04 2.295523E-02 2.590532E-01 1.613012E+00 0.0000000 0.0000000 7.930600E-02 8.115109E-06 4.228788E-04 -9.151758E-03 5.691426E-01 -5.990277E-01 0.0000000 0.0000000 3.467700E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.516000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 2.102792E+04 4.100000E-05 -1.500000E-05 3.000000E-06 6.000000E-06 0.0000000 0.0000000 4.977560E+03 3.630000E-04 -1.290000E-04 2.600000E-05 5.300000E-05 0.0000000 0.0000000 1.616740E+03 2.097000E-03 -7.490000E-04 1.520000E-04 3.050000E-04 0.0000000 0.0000000 6.186718E+02 9.250000E-03 -3.328000E-03 6.780000E-04 1.364000E-03 0.0000000 0.0000000 2.625183E+02 3.279600E-02 -1.194700E-02 2.427000E-03 4.876000E-03 0.0000000 0.0000000 1.196907E+02 9.400400E-02 -3.524200E-02 7.201000E-03 1.450300E-02 0.0000000 0.0000000 5.746585E+01 2.082800E-01 -8.120400E-02 1.657800E-02 3.329600E-02 0.0000000 0.0000000 2.852829E+01 3.336540E-01 -1.374930E-01 2.839200E-02 5.748200E-02 0.0000000 0.0000000 1.452148E+01 3.329040E-01 -1.392260E-01 2.859900E-02 5.870200E-02 0.0000000 0.0000000 7.453850E+00 1.553720E-01 3.601600E-02 -1.013200E-02 -1.990400E-02 0.0000000 0.0000000 3.723553E+00 2.085900E-02 3.391280E-01 -8.291200E-02 -1.946950E-01 0.0000000 0.0000000 1.809813E+00 -2.440000E-03 4.504720E-01 -1.159980E-01 -2.396130E-01 0.0000000 0.0000000 8.513360E-01 -1.998000E-03 2.817830E-01 -7.279500E-02 -2.232000E-03 0.0000000 0.0000000 3.248140E-01 -3.380000E-04 4.789800E-02 1.956400E-01 5.214350E-01 0.0000000 0.0000000 1.195220E-01 3.500000E-05 -2.987000E-03 5.670990E-01 5.455400E-01 0.0000000 0.0000000 4.236600E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.502000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 1.402527E+02 3.376000E-03 -3.495000E-03 0.0000000 0.0000000 4.172610E+01 2.514100E-02 -2.601500E-02 0.0000000 0.0000000 1.539810E+01 9.774600E-02 -1.038760E-01 0.0000000 0.0000000 6.277100E+00 2.347090E-01 -2.520700E-01 0.0000000 0.0000000 2.618500E+00 3.469450E-01 -2.945800E-01 0.0000000 0.0000000 1.052600E+00 3.510680E-01 1.152000E-03 0.0000000 0.0000000 3.916000E-01 2.502550E-01 4.385890E-01 0.0000000 0.0000000 1.262000E-01 0.0000000 0.0000000 1.0000000 0.0000000 4.067000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 4.345500E+00 4.174290E-01 0.0000000 1.068000E+00 7.714830E-01 0.0000000 4.083000E-01 0.0000000 1.0000000 $ COPPER (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ COPPER (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ COPPER (1s,1p,1d,1f) a 29 $ S-TYPE FUNCTIONS 21 7 0 5.430321E+06 7.801026E-06 -4.404706E-06 9.704682E-07 -1.959354E-07 -3.532229E-07 0.0000000 0.0000000 8.131665E+05 6.065666E-05 -3.424801E-05 7.549245E-06 -1.523472E-06 -2.798812E-06 0.0000000 0.0000000 1.850544E+05 3.188964E-04 -1.801238E-04 3.968892E-05 -8.014808E-06 -1.432517E-05 0.0000000 0.0000000 5.241466E+04 1.344687E-03 -7.600455E-04 1.677200E-04 -3.383992E-05 -6.270946E-05 0.0000000 0.0000000 1.709868E+04 4.869050E-03 -2.759348E-03 6.095101E-04 -1.231191E-04 -2.179490E-04 0.0000000 0.0000000 6.171994E+03 1.561013E-02 -8.900970E-03 1.978846E-03 -3.992085E-04 -7.474316E-04 0.0000000 0.0000000 2.406481E+03 4.452077E-02 -2.579378E-02 5.798049E-03 -1.171900E-03 -2.049271E-03 0.0000000 0.0000000 9.972584E+02 1.103111E-01 -6.623861E-02 1.534158E-02 -3.096141E-03 -5.885203E-03 0.0000000 0.0000000 4.339289E+02 2.220342E-01 -1.445927E-01 3.540484E-02 -7.171993E-03 -1.226885E-02 0.0000000 0.0000000 1.962869E+02 3.133739E-01 -2.440110E-01 6.702098E-02 -1.356621E-02 -2.683147E-02 0.0000000 0.0000000 9.104280E+01 2.315121E-01 -2.504837E-01 8.026945E-02 -1.643989E-02 -2.479261E-02 0.0000000 0.0000000 4.138425E+01 7.640920E-02 2.852577E-02 -1.927231E-02 4.107628E-03 -5.984746E-03 0.0000000 0.0000000 1.993278E+01 1.103818E-01 5.115874E-01 -3.160129E-01 6.693964E-02 1.557124E-01 0.0000000 0.0000000 9.581891E+00 1.094372E-01 4.928061E-01 -4.573162E-01 1.028221E-01 1.436683E-01 0.0000000 0.0000000 4.234516E+00 1.836311E-02 8.788437E-02 1.550841E-01 -4.422945E-02 8.374103E-03 0.0000000 0.0000000 1.985814E+00 -6.043084E-04 -5.820281E-03 7.202872E-01 -2.031191E-01 -7.460711E-01 0.0000000 0.0000000 8.670830E-01 5.092245E-05 2.013508E-04 3.885122E-01 -2.230022E-01 1.244367E-01 0.0000000 0.0000000 1.813390E-01 -5.540730E-05 -5.182553E-04 1.924326E-02 2.517975E-01 1.510110E+00 0.0000000 0.0000000 8.365700E-02 3.969482E-05 3.731503E-04 -7.103807E-03 5.650091E-01 -3.477122E-01 0.0000000 0.0000000 3.626700E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.572000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 2.276057E+04 4.000000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 0.0000000 0.0000000 5.387679E+03 3.610000E-04 -1.310000E-04 2.500000E-05 4.900000E-05 0.0000000 0.0000000 1.749945E+03 2.083000E-03 -7.550000E-04 1.470000E-04 2.780000E-04 0.0000000 0.0000000 6.696653E+02 9.197000E-03 -3.359000E-03 6.560000E-04 1.253000E-03 0.0000000 0.0000000 2.841948E+02 3.266000E-02 -1.208100E-02 2.351000E-03 4.447000E-03 0.0000000 0.0000000 1.296077E+02 9.379500E-02 -3.570300E-02 7.004000E-03 1.337000E-02 0.0000000 0.0000000 6.225415E+01 2.082740E-01 -8.250200E-02 1.613100E-02 3.046900E-02 0.0000000 0.0000000 3.092964E+01 3.339930E-01 -1.398900E-01 2.777000E-02 5.344700E-02 0.0000000 0.0000000 1.575827E+01 3.324930E-01 -1.407290E-01 2.756700E-02 5.263900E-02 0.0000000 0.0000000 8.094211E+00 1.547280E-01 3.876600E-02 -1.011500E-02 -1.688100E-02 0.0000000 0.0000000 4.046921E+00 2.127100E-02 3.426950E-01 -8.100900E-02 -1.794480E-01 0.0000000 0.0000000 1.967869E+00 -1.690000E-03 4.523100E-01 -1.104090E-01 -2.095880E-01 0.0000000 0.0000000 9.252950E-01 -1.516000E-03 2.770540E-01 -7.173200E-02 -3.963300E-02 0.0000000 0.0000000 3.529920E-01 -2.420000E-04 4.388500E-02 1.879300E-01 5.021300E-01 0.0000000 0.0000000 1.273070E-01 2.300000E-05 -2.802000E-03 5.646290E-01 5.811110E-01 0.0000000 0.0000000 4.435600E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.545000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 1.738970E+02 2.700000E-03 -3.363000E-03 0.0000000 0.0000000 5.188690E+01 2.090900E-02 -2.607900E-02 0.0000000 0.0000000 1.934190E+01 8.440800E-02 -1.082310E-01 0.0000000 0.0000000 7.975720E+00 2.139990E-01 -2.822170E-01 0.0000000 0.0000000 3.398230E+00 3.359800E-01 -3.471900E-01 0.0000000 0.0000000 1.409320E+00 3.573010E-01 2.671100E-02 0.0000000 0.0000000 5.488580E-01 2.645780E-01 4.920470E-01 0.0000000 0.0000000 1.901990E-01 0.0000000 0.0000000 1.0000000 0.0000000 6.591000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 5.028600E+00 4.242800E-01 0.0000000 1.259400E+00 7.630250E-01 0.0000000 4.617200E-01 0.0000000 1.0000000 $ ZINC (21s,17p,9d,3f) -> [7s,6p,4d,2f] $ ZINC (20s,16p,8d,2f) -> [6s,5p,3d,1f] $ ZINC (1s,1p,1d,1f) a 30 $ S-TYPE FUNCTIONS 21 7 0 5.820021E+06 8.549241E-06 -2.640069E-06 9.967103E-07 1.995818E-07 -5.435910E-07 0.0000000 0.0000000 8.715234E+05 6.647410E-05 -2.052720E-05 7.754163E-06 1.552973E-06 -4.336894E-06 0.0000000 0.0000000 1.983350E+05 3.494962E-04 -1.079859E-04 4.076019E-05 8.161259E-06 -2.197572E-05 0.0000000 0.0000000 5.617631E+04 1.473832E-03 -4.558577E-04 1.722811E-04 3.450747E-05 -9.747392E-05 0.0000000 0.0000000 1.832582E+04 5.338330E-03 -1.657758E-03 6.259370E-04 1.253275E-04 -3.331615E-04 0.0000000 0.0000000 6.614955E+03 1.712708E-02 -5.368492E-03 2.032855E-03 4.072990E-04 -1.166192E-03 0.0000000 0.0000000 2.579199E+03 4.894085E-02 -1.571249E-02 5.954646E-03 1.192734E-03 -3.119308E-03 0.0000000 0.0000000 1.068849E+03 1.217934E-01 -4.122558E-02 1.576640E-02 3.163140E-03 -9.239504E-03 0.0000000 0.0000000 4.651045E+02 2.476589E-01 -9.406459E-02 3.637638E-02 7.303942E-03 -1.855471E-02 0.0000000 0.0000000 2.104130E+02 3.582431E-01 -1.719954E-01 6.892343E-02 1.391279E-02 -4.281189E-02 0.0000000 0.0000000 9.761629E+01 2.798174E-01 -1.958523E-01 8.238093E-02 1.670620E-02 -3.571095E-02 0.0000000 0.0000000 4.438020E+01 6.857491E-02 4.532907E-02 -2.011360E-02 -4.035586E-03 -1.638350E-02 0.0000000 0.0000000 2.142308E+01 -1.311092E-03 5.244442E-01 -3.252526E-01 -6.968861E-02 2.644664E-01 0.0000000 0.0000000 1.030891E+01 1.914001E-03 5.006142E-01 -4.602899E-01 -1.030105E-01 2.086588E-01 0.0000000 0.0000000 4.553645E+00 -8.759220E-04 8.945527E-02 1.635546E-01 4.471442E-02 -1.774382E-02 0.0000000 0.0000000 2.132821E+00 3.740096E-04 -2.146262E-03 7.297118E-01 2.150027E-01 -1.353873E+00 0.0000000 0.0000000 9.296970E-01 -1.401399E-04 2.112113E-03 3.769751E-01 2.220163E-01 8.182926E-01 0.0000000 0.0000000 1.921470E-01 4.757132E-05 -4.133980E-04 1.433224E-02 -3.114776E-01 1.695036E+00 0.0000000 0.0000000 8.759500E-02 -3.642711E-05 3.209752E-04 -6.671210E-03 -5.693429E-01 -1.388656E+00 0.0000000 0.0000000 3.770200E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.623000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 6 0 2.441198E+04 4.100000E-05 -1.500000E-05 3.000000E-06 5.000000E-06 0.0000000 0.0000000 5.778518E+03 3.610000E-04 -1.350000E-04 2.500000E-05 4.200000E-05 0.0000000 0.0000000 1.876862E+03 2.088000E-03 -7.820000E-04 1.440000E-04 2.380000E-04 0.0000000 0.0000000 7.182361E+02 9.221000E-03 -3.478000E-03 6.450000E-04 1.088000E-03 0.0000000 0.0000000 3.048327E+02 3.277300E-02 -1.252000E-02 2.311000E-03 3.821000E-03 0.0000000 0.0000000 1.390453E+02 9.417900E-02 -3.701600E-02 6.898000E-03 1.164400E-02 0.0000000 0.0000000 6.680417E+01 2.091320E-01 -8.555900E-02 1.588200E-02 2.616700E-02 0.0000000 0.0000000 3.320699E+01 3.345690E-01 -1.447180E-01 2.735000E-02 4.675000E-02 0.0000000 0.0000000 1.692816E+01 3.303590E-01 -1.434420E-01 2.662100E-02 4.330900E-02 0.0000000 0.0000000 8.696229E+00 1.523470E-01 4.359500E-02 -1.085800E-02 -1.342900E-02 0.0000000 0.0000000 4.350510E+00 2.298400E-02 3.488880E-01 -7.985300E-02 -1.538970E-01 0.0000000 0.0000000 2.116523E+00 1.607000E-03 4.538650E-01 -1.061270E-01 -1.674130E-01 0.0000000 0.0000000 9.953870E-01 4.680000E-04 2.685940E-01 -6.888300E-02 -8.499500E-02 0.0000000 0.0000000 3.781120E-01 6.600000E-05 3.886800E-02 1.843850E-01 4.508130E-01 0.0000000 0.0000000 1.345790E-01 -2.000000E-06 -2.492000E-03 5.617880E-01 6.408690E-01 0.0000000 0.0000000 4.628200E-02 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.592000E-02 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 9 4 0 2.056177E+02 2.342000E-03 3.279000E-03 0.0000000 0.0000000 6.144981E+01 1.860600E-02 2.617600E-02 0.0000000 0.0000000 2.305689E+01 7.710200E-02 1.113670E-01 0.0000000 0.0000000 9.577739E+00 2.020260E-01 3.045810E-01 0.0000000 0.0000000 4.133734E+00 3.294540E-01 3.862990E-01 0.0000000 0.0000000 1.747518E+00 3.609760E-01 -5.837500E-02 0.0000000 0.0000000 6.995600E-01 2.716570E-01 -5.388760E-01 0.0000000 0.0000000 2.516080E-01 0.0000000 0.0000000 1.0000000 0.0000000 9.049000E-02 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 2 0 5.734400E+00 4.311320E-01 0.0000000 1.461500E+00 7.546420E-01 0.0000000 5.486100E-01 0.0000000 1.0000000 $ GALLIUM (15s,12p,7d) -> [6s,5p,3d] $ GALLIUM (14s,11p,6d) -> [5s,4p,2d] $ GALLIUM (1s,1p,1d) a 31 $ S-TYPE FUNCTIONS 15 6 0 485130.0000000 0.0002068 -0.0000643 0.0000245 -0.0000057 0.0000000 0.0000000 72719.0000000 0.0016047 -0.0004954 0.0001895 -0.0000440 0.0000000 0.0000000 16552.0000000 0.0083402 -0.0026208 0.0009964 -0.0002305 0.0000000 0.0000000 4687.8000000 0.0340248 -0.0106839 0.0041082 -0.0009544 0.0000000 0.0000000 1529.1000000 0.1111699 -0.0374123 0.0142938 -0.0033055 0.0000000 0.0000000 551.8100000 0.2753930 -0.1009636 0.0398034 -0.0092888 0.0000000 0.0000000 215.1800000 0.4212628 -0.2145141 0.0855940 -0.0198644 0.0000000 0.0000000 88.1740000 0.2738906 -0.1752297 0.0796305 -0.0190888 0.0000000 0.0000000 27.1540000 0.0283720 0.4831599 -0.2939107 0.0732356 0.0000000 0.0000000 11.5030000 -0.0062931 0.6323677 -0.5263914 0.1341526 0.0000000 0.0000000 3.3018000 0.0020606 0.0684942 0.5864249 -0.1831929 0.0000000 0.0000000 1.3314000 -0.0009269 -0.0118712 0.6726347 -0.3571308 0.0000000 0.0000000 0.1931600 0.0002273 0.0026652 0.0276123 0.6246013 0.0000000 0.0000000 0.0708950 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0243480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 3248.6000000 0.0015260 -0.0005803 0.0000950 0.0000000 0.0000000 769.9700000 0.0127486 -0.0048647 0.0007832 0.0000000 0.0000000 248.2000000 0.0633742 -0.0248394 0.0040855 0.0000000 0.0000000 93.3640000 0.2065775 -0.0841759 0.0135987 0.0000000 0.0000000 38.2510000 0.4092963 -0.1800885 0.0302695 0.0000000 0.0000000 16.4220000 0.3919183 -0.1585555 0.0241790 0.0000000 0.0000000 6.7918000 0.1029441 0.2355376 -0.0423777 0.0000000 0.0000000 2.8336000 -0.0007203 0.5820587 -0.1265661 0.0000000 0.0000000 1.1062000 0.0020950 0.3366619 -0.0499444 0.0000000 0.0000000 0.2225000 -0.0003290 0.0171912 0.4494199 0.0000000 0.0000000 0.0617720 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0151640 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 3 0 65.3370000 0.0273825 0.0000000 0.0000000 18.4970000 0.1510805 0.0000000 0.0000000 6.3150000 0.3749217 0.0000000 0.0000000 2.1635000 0.4750799 0.0000000 0.0000000 0.6667500 0.2982750 0.0000000 0.0000000 0.1884000 0.0000000 1.0000000 0.0000000 0.0537000 0.0000000 0.0000000 1.0000000 $ GERMANIUM (15s,12p,7d) -> [6s,5p,3d] $ GERMANIUM (14s,11p,6d) -> [5s,4p,2d] $ GERMANIUM (1s,1p,1d) a 32 $ S-TYPE FUNCTIONS 15 6 0 521800.0000000 0.0002045 -0.0000638 0.0000246 -0.0000063 0.0000000 0.0000000 78214.0000000 0.0015868 -0.0004916 0.0001900 -0.0000486 0.0000000 0.0000000 17803.0000000 0.0082480 -0.0026002 0.0009993 -0.0002553 0.0000000 0.0000000 5041.9000000 0.0336649 -0.0106080 0.0041200 -0.0010560 0.0000000 0.0000000 1644.5000000 0.1101249 -0.0371602 0.0143557 -0.0036674 0.0000000 0.0000000 593.4300000 0.2735607 -0.1005790 0.0400375 -0.0103053 0.0000000 0.0000000 231.3600000 0.4210670 -0.2143977 0.0865794 -0.0222200 0.0000000 0.0000000 94.7620000 0.2766791 -0.1782617 0.0815861 -0.0215275 0.0000000 0.0000000 29.2740000 0.0292180 0.4777404 -0.2934770 0.0806752 0.0000000 0.0000000 12.4500000 -0.0065903 0.6355983 -0.5367983 0.1524958 0.0000000 0.0000000 3.6463000 0.0022430 0.0722174 0.5637985 -0.1980528 0.0000000 0.0000000 1.5025000 -0.0010382 -0.0127265 0.6947182 -0.4073954 0.0000000 0.0000000 0.2450300 0.0002695 0.0029608 0.0315730 0.6477288 0.0000000 0.0000000 0.0915940 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0339610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 3568.1000000 0.0014591 -0.0005630 0.0001115 0.0000000 0.0000000 845.7200000 0.0122176 -0.0047354 0.0009212 0.0000000 0.0000000 272.7400000 0.0610490 -0.0242643 0.0048273 0.0000000 0.0000000 102.6800000 0.2008039 -0.0830900 0.0162272 0.0000000 0.0000000 42.1480000 0.4038942 -0.1800247 0.0366354 0.0000000 0.0000000 18.1490000 0.3970027 -0.1663295 0.0307867 0.0000000 0.0000000 7.5934000 0.1105481 0.2193717 -0.0480643 0.0000000 0.0000000 3.1964000 0.0000768 0.5820239 -0.1559804 0.0000000 0.0000000 1.2743000 0.0021263 0.3477720 -0.0632370 0.0000000 0.0000000 0.2825800 -0.0003744 0.0192455 0.5040819 0.0000000 0.0000000 0.0840900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0239450 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 3 0 74.7620000 0.0257684 0.0000000 0.0000000 21.3020000 0.1454421 0.0000000 0.0000000 7.3436000 0.3713721 0.0000000 0.0000000 2.5651000 0.4800002 0.0000000 0.0000000 0.8197000 0.2896800 0.0000000 0.0000000 0.2470000 0.0000000 1.0000000 0.0000000 0.0771000 0.0000000 0.0000000 1.0000000 $ ARSENIC (15s,12p,7d) -> [6s,5p,3d] $ ARSENIC (14s,11p,6d) -> [5s,4p,2d] $ ARSENIC (1s,1p,1d) a 33 $ S-TYPE FUNCTIONS 15 6 0 559583.7900000 0.0002024 -0.0000634 0.0000246 -0.0000068 0.0000000 0.0000000 83879.3300000 0.0015709 -0.0004883 0.0001907 -0.0000525 0.0000000 0.0000000 19092.6680000 0.0081662 -0.0025821 0.0010031 -0.0002756 0.0000000 0.0000000 5407.3925000 0.0333399 -0.0105402 0.0041353 -0.0011389 0.0000000 0.0000000 1763.7559000 0.1091726 -0.0369325 0.0144259 -0.0039646 0.0000000 0.0000000 636.4567200 0.2718853 -0.1002355 0.0402962 -0.0111423 0.0000000 0.0000000 248.0884300 0.4208509 -0.2142948 0.0875670 -0.0241991 0.0000000 0.0000000 101.5785100 0.2792257 -0.1810526 0.0835178 -0.0236339 0.0000000 0.0000000 31.4755130 0.0300301 0.4725410 -0.2932935 0.0866317 0.0000000 0.0000000 13.4372820 -0.0068804 0.6386194 -0.5470520 0.1685839 0.0000000 0.0000000 4.0086900 0.0024240 0.0758107 0.5438738 -0.2091425 0.0000000 0.0000000 1.6849290 -0.0011491 -0.0135278 0.7143591 -0.4500918 0.0000000 0.0000000 0.3000190 0.0003095 0.0031970 0.0353443 0.6603978 0.0000000 0.0000000 0.1135870 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0411520 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 3886.3564000 0.0014097 -0.0005519 0.0001236 0.0000000 0.0000000 921.2020100 0.0118277 -0.0046550 0.0010240 0.0000000 0.0000000 297.1931900 0.0593280 -0.0239176 0.0053805 0.0000000 0.0000000 111.9750800 0.1965115 -0.0825627 0.0182443 0.0000000 0.0000000 46.0346210 0.3997891 -0.1806791 0.0415979 0.0000000 0.0000000 19.8741940 0.4004653 -0.1724848 0.0362998 0.0000000 0.0000000 8.3860880 0.1164196 0.2086700 -0.0523569 0.0000000 0.0000000 3.5587280 0.0006918 0.5823622 -0.1791667 0.0000000 0.0000000 1.4472820 0.0021633 0.3537465 -0.0740477 0.0000000 0.0000000 0.3477790 -0.0004150 0.0206439 0.5358094 0.0000000 0.0000000 0.1076990 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0312680 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 3 0 84.4242340 0.0245288 0.0000000 0.0000000 24.1815890 0.1411340 0.0000000 0.0000000 8.4017770 0.3687579 0.0000000 0.0000000 2.9805020 0.4840626 0.0000000 0.0000000 0.9790030 0.2824434 0.0000000 0.0000000 0.3098000 0.0000000 1.0000000 0.0000000 0.1078000 0.0000000 0.0000000 1.0000000 $ SELENIUM (15s,12p,7d) -> [6s,5p,3d] $ SELENIUM (14s,11p,6d) -> [5s,4p,2d] $ SELENIUM (1s,1p,1d) a 34 $ S-TYPE FUNCTIONS 15 6 0 598990.0000000 0.0002004 -0.0000629 0.0000247 -0.0000072 0.0000000 0.0000000 89783.0000000 0.0015554 -0.0004850 0.0001913 -0.0000559 0.0000000 0.0000000 20435.0000000 0.0080872 -0.0025644 0.0010068 -0.0002938 0.0000000 0.0000000 5786.9000000 0.0330344 -0.0104761 0.0041514 -0.0012136 0.0000000 0.0000000 1887.3000000 0.1082924 -0.0367223 0.0144991 -0.0042340 0.0000000 0.0000000 680.9700000 0.2703361 -0.0999225 0.0405658 -0.0119035 0.0000000 0.0000000 265.3900000 0.4206236 -0.2141973 0.0885364 -0.0260206 0.0000000 0.0000000 108.6300000 0.2815922 -0.1836593 0.0854212 -0.0256148 0.0000000 0.0000000 33.7600000 0.0308110 0.4675454 -0.2932581 0.0919427 0.0000000 0.0000000 14.4650000 -0.0071617 0.6414740 -0.5570727 0.1838700 0.0000000 0.0000000 4.3890000 0.0026022 0.0792569 0.5261436 -0.2188461 0.0000000 0.0000000 1.8783000 -0.0012583 -0.0142697 0.7320371 -0.4896524 0.0000000 0.0000000 0.3585900 0.0003465 0.0033792 0.0388246 0.6775818 0.0000000 0.0000000 0.1364900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0487470 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 4135.6000000 0.0014127 -0.0005610 0.0001366 0.0000000 0.0000000 980.3400000 0.0118588 -0.0047340 0.0011308 0.0000000 0.0000000 316.3500000 0.0595153 -0.0243504 0.0059581 0.0000000 0.0000000 119.2500000 0.1972201 -0.0841071 0.0201866 0.0000000 0.0000000 49.0680000 0.4007439 -0.1841384 0.0461939 0.0000000 0.0000000 21.2120000 0.3994740 -0.1735004 0.0394050 0.0000000 0.0000000 8.9462000 0.1153364 0.2167263 -0.0592846 0.0000000 0.0000000 3.8236000 0.0002219 0.5850099 -0.2014663 0.0000000 0.0000000 1.5883000 0.0022838 0.3416816 -0.0687821 0.0000000 0.0000000 0.4096900 -0.0004756 0.0199125 0.5595944 0.0000000 0.0000000 0.1245900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0354920 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 3 0 94.4720000 0.0234982 0.0000000 0.0000000 27.1800000 0.1375183 0.0000000 0.0000000 9.5068000 0.3664824 0.0000000 0.0000000 3.4168000 0.4874717 0.0000000 0.0000000 1.1479000 0.2765769 0.0000000 0.0000000 0.3682000 0.0000000 1.0000000 0.0000000 0.1283000 0.0000000 0.0000000 1.0000000 $ BROMINE (15s,12p,7d) -> [6s,5p,3d] $ BROMINE (14s,11p,6d) -> [5s,4p,2d] $ BROMINE (1s,1p,1d) a 35 $ S-TYPE FUNCTIONS 15 6 0 640100.0000000 0.0001984 -0.0000625 0.0000248 -0.0000076 0.0000000 0.0000000 95938.0000000 0.0015400 -0.0004816 0.0001919 -0.0000588 0.0000000 0.0000000 21833.0000000 0.0080096 -0.0025466 0.0010100 -0.0003092 0.0000000 0.0000000 6181.9000000 0.0327341 -0.0104112 0.0041659 -0.0012766 0.0000000 0.0000000 2015.7000000 0.1074480 -0.0365179 0.0145683 -0.0044634 0.0000000 0.0000000 727.1000000 0.2688946 -0.0996295 0.0408345 -0.0125575 0.0000000 0.0000000 283.2800000 0.4204411 -0.2141310 0.0894859 -0.0276145 0.0000000 0.0000000 115.9100000 0.2838041 -0.1860911 0.0872786 -0.0273945 0.0000000 0.0000000 36.1240000 0.0315455 0.4628261 -0.2933644 0.0964094 0.0000000 0.0000000 15.5320000 -0.0074268 0.6441141 -0.5667109 0.1976871 0.0000000 0.0000000 4.7857000 0.0027728 0.0825502 0.5105658 -0.2266693 0.0000000 0.0000000 2.0817000 -0.0013635 -0.0149694 0.7477214 -0.5241165 0.0000000 0.0000000 0.4202800 0.0003812 0.0035288 0.0421512 0.6889865 0.0000000 0.0000000 0.1606900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0569460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 4340.8000000 0.0014448 -0.0005819 0.0001518 0.0000000 0.0000000 1028.9000000 0.0121288 -0.0049065 0.0012563 0.0000000 0.0000000 332.0200000 0.0608077 -0.0252514 0.0066224 0.0000000 0.0000000 125.1600000 0.2009358 -0.0869445 0.0223816 0.0000000 0.0000000 51.5110000 0.4047419 -0.1893422 0.0509717 0.0000000 0.0000000 22.2810000 0.3957151 -0.1710882 0.0414009 0.0000000 0.0000000 9.3417000 0.1102213 0.2368755 -0.0703970 0.0000000 0.0000000 4.0132000 -0.0009090 0.5898400 -0.2232540 0.0000000 0.0000000 1.7002000 0.0024832 0.3171944 -0.0564179 0.0000000 0.0000000 0.4719400 -0.0005744 0.0179833 0.5808079 0.0000000 0.0000000 0.1442100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0410490 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 3 0 104.8300000 0.0226583 0.0000000 0.0000000 30.2720000 0.1345895 0.0000000 0.0000000 10.6490000 0.3647181 0.0000000 0.0000000 3.8696000 0.4904196 0.0000000 0.0000000 1.3239000 0.2713885 0.0000000 0.0000000 0.4098000 0.0000000 1.0000000 0.0000000 0.1719000 0.0000000 0.0000000 1.0000000 $ KRYPTON (15s,12p,7d) -> [6s,5p,3d] $ KRYPTON (14s,11p,6d) -> [5s,4p,2d] $ KRYPTON (1s,1p,1d) a 36 $ S-TYPE FUNCTIONS 15 6 0 681358.8200000 0.0001969 -0.0000622 0.0000249 -0.0000079 0.0000000 0.0000000 102126.4800000 0.0015286 -0.0004794 0.0001928 -0.0000614 0.0000000 0.0000000 23243.7100000 0.0079500 -0.0025341 0.0010149 -0.0003230 0.0000000 0.0000000 6582.0073000 0.0324938 -0.0103636 0.0041857 -0.0013330 0.0000000 0.0000000 2146.4286000 0.1067240 -0.0363516 0.0146459 -0.0046672 0.0000000 0.0000000 774.3378200 0.2675701 -0.0993737 0.0411070 -0.0131352 0.0000000 0.0000000 301.6702000 0.4201851 -0.2140610 0.0903955 -0.0290342 0.0000000 0.0000000 123.4118400 0.2858015 -0.1883192 0.0890623 -0.0290173 0.0000000 0.0000000 38.5675510 0.0322461 0.4583816 -0.2935718 0.1002664 0.0000000 0.0000000 16.6373790 -0.0076828 0.6465664 -0.5759698 0.2103818 0.0000000 0.0000000 5.1987950 0.0029393 0.0856579 0.4968578 -0.2332471 0.0000000 0.0000000 2.2948140 -0.0014662 -0.0156123 0.7616895 -0.5546497 0.0000000 0.0000000 0.4852110 0.0004144 0.0036490 0.0453267 0.6969522 0.0000000 0.0000000 0.1862700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0651450 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 5 0 4474.2699000 0.0015195 -0.0006208 0.0001701 0.0000000 0.0000000 1060.5790000 0.0127424 -0.0052212 0.0014064 0.0000000 0.0000000 342.2081200 0.0636465 -0.0268463 0.0073963 0.0000000 0.0000000 128.9984200 0.2085635 -0.0915823 0.0248254 0.0000000 0.0000000 53.0872220 0.4122423 -0.1968164 0.0557155 0.0000000 0.0000000 22.9594250 0.3878103 -0.1634750 0.0412132 0.0000000 0.0000000 9.5073000 0.1003820 0.2738204 -0.0876057 0.0000000 0.0000000 4.0830550 -0.0025078 0.5981592 -0.2440586 0.0000000 0.0000000 1.7504460 0.0027139 0.2750453 -0.0295007 0.0000000 0.0000000 0.5291900 -0.0006977 0.0127706 0.6012295 0.0000000 0.0000000 0.1643690 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0466060 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 7 3 0 115.5253200 0.0219557 0.0000000 0.0000000 33.4652460 0.1321620 0.0000000 0.0000000 11.8304590 0.3633484 0.0000000 0.0000000 4.3397710 0.4929582 0.0000000 0.0000000 1.5075240 0.2667560 0.0000000 0.0000000 0.5030000 0.0000000 1.0000000 0.0000000 0.2155000 0.0000000 0.0000000 1.0000000 ergo-3.8/basis/Sadlej-pVTZ0000644000175000017500000022114213427502153012334 00000000000000$Basis = Sadlej-pVTZ (taken from MOLCAS) $ Supported Elements $ H Li Be C N O F Na Mg Si P S Cl K Ca Ga Ge As Se Br Rb Sr $ Sn Sb Te I $ $ REFERENCE $ Elements References $ -------- ---------- $ H, C-F : A. J. Sadlej, Collec. Czech. Chem. Commun. 53, 1995 (1988) $Li-Be,Na,Mg : A. J. Sadlej and M. Urban, J. Mol. Struct. $ K-Ca,Rb,Sr : (THEOCHEM) 234, 147 (1991) $ Si-Cl : A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991) $ Br : A. J. Sadlej, Theor. Chim. Acta 81, 45 (1992) $ Sn-I : A. J. Sadlej, Theor. Chim. Acta 81, 339 (1992) $ ******************************************************************* /H.Pol.Sadlej.6s4p.3s2p. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Hydrogen atom * * Dipole polarizability basis set * ******************************************************************* a 1 * 6 3 33.685014 5.094788 1.158786 0.325840 0.102741 0.032400 .006068 0.00000 0.00000 .045316 0.00000 0.00000 .202846 0.00000 0.00000 .503709 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 4 2 1.1588 0.3258 0.1027 0.0324 .188440 .000000 .882420 .000000 0.00000 .117800 0.00000 .004200 ********************************************************************* /Li.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) 234, 147 (1991). ********************************************************************* * Lithium atom * * Dipole polarizability basis set * ********************************************************************* a 3 * 10 5 1359.4466 204.02647 46.549541 13.232594 4.286148 1.495542 0.542238 0.073968 0.028095 0.010671 .000844 .00000000 .00000000 .00000000 .00000000 .006486 .00000000 .00000000 .00000000 .00000000 .032477 .00000000 .00000000 .00000000 .00000000 .117420 .00000000 .00000000 .00000000 .00000000 .294580 .00000000 .00000000 .00000000 .00000000 .00000000 .449515 .00000000 .00000000 .00000000 .00000000 .255823 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 4.17 1.17256 0.32927 0.09271 0.02607 0.007331 .005112 .00000000 .00000000 .020907 .00000000 .00000000 .091672 .00000000 .00000000 .449260 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 0.32927 0.09271 0.02607 0.007331 .159757 .00000000 1.475484 .00000000 .00000000 .370578 .00000000 .017847 ********************************************************************* /Be.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) 234, 147 (1991). ********************************************************************* * Beryllium atom * * Dipole polarizability basis set * ********************************************************************* a 4 * 10 5 2732.3281 410.31981 93.672648 26.587957 8.629560 3.056264 1.132424 0.181732 0.059170 0.019265 .000745 .00000000 .00000000 .00000000 .00000000 .005722 .00000000 .00000000 .00000000 .00000000 .028880 .00000000 .00000000 .00000000 .00000000 .107076 .00000000 .00000000 .00000000 .00000000 .280101 .00000000 .00000000 .00000000 .00000000 .00000000 .445448 .00000000 .00000000 .00000000 .00000000 .280262 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 7.640 1.8636 0.45509 0.11107 0.027108 0.006616 .004630 .00000000 .00000000 .032961 .00000000 .00000000 .120404 .00000000 .00000000 .339523 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 0.45509 0.11107 0.027108 0.006616 .17848 .00000000 1.01876 .00000000 .00000000 .422364 .00000000 .060033 ********************************************************************* /C.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Carbon atom * * Dipole polarizability basis set * ******************************************************************* a 6 * 10 5 5240.6353 782.20480 178.35083 50.815942 16.823562 6.175776 2.418049 0.511900 0.156590 0.047900 .000937 .00000000 .00000000 .00000000 .00000000 .007228 .00000000 .00000000 .00000000 .00000000 .036344 .00000000 .00000000 .00000000 .00000000 .130600 .00000000 .00000000 .00000000 .00000000 .318931 .00000000 .00000000 .00000000 .00000000 .00000000 .438742 .00000000 .00000000 .00000000 .00000000 .214974 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 18.841800 4.159240 1.206710 0.385540 0.121940 0.038568 .013887 .00000000 .00000000 .086279 .00000000 .00000000 .288744 .00000000 .00000000 .499411 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 1.206710 0.385540 0.121940 0.038658 .262852 .00000000 .804300 .00000000 .00000000 .653500 .00000000 .863600 ********************************************************************* /N.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Nitrogen atom * * Dipole polarizability basis set * ******************************************************************* a 7 * 10 5 8104.0716 1216.0215 277.23428 76.904023 25.874419 9.346767 3.579794 0.739610 0.222617 0.067006 .000802 .00000000 .00000000 .00000000 .00000000 .006174 .00000000 .00000000 .00000000 .00000000 .031233 .00000000 .00000000 .00000000 .00000000 .115198 .00000000 .00000000 .00000000 .00000000 .296951 .00000000 .00000000 .00000000 .00000000 .00000000 .447349 .00000000 .00000000 .00000000 .00000000 .245003 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 26.868987 5.991227 1.750842 0.560511 0.175948 0.055231 .014478 .00000000 .00000000 .091156 .00000000 .00000000 .297420 .00000000 .00000000 .493796 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 1.750842 0.560511 0.175948 0.055231 .224774 .00000000 .659562 .00000000 .00000000 .871355 .00000000 .704217 ********************************************************************* /O.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Oxygen atom * * Dipole polarizability basis set * ******************************************************************* a 8 * 10 5 10662.285 1599.7097 364.72526 103.65179 33.905805 12.287469 4.756805 1.004271 0.300686 0.09003 .000799 .00000000 .00000000 .00000000 .00000000 .006153 .00000000 .00000000 .00000000 .00000000 .031157 .00000000 .00000000 .00000000 .00000000 .115596 .00000000 .00000000 .00000000 .00000000 .301552 .00000000 .00000000 .00000000 .00000000 .00000000 .444870 .00000000 .00000000 .00000000 .00000000 .243172 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 34.856463 7.843131 2.306249 0.723164 0.214882 0.06385 .015648 .00000000 .00000000 .098197 .00000000 .00000000 .307768 .00000000 .00000000 .492470 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 2.3062 0.7232 0.2149 0.0639 .20270 .00000000 .5791 .00000000 .00000000 .78545 .00000000 .53387 ********************************************************************* /F.Pol.Sadlej.10s6p4d.5s3p2d. #A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). ******************************************************************* * Flourine atom * * Dipole polarizability basis set * ******************************************************************* a 9 * 10 5 13521.523 2028.6916 462.37392 131.37366 42.974531 15.571440 6.032232 1.307215 0.388869 0.115680 .000801 .00000000 .00000000 .00000000 .00000000 .006164 .00000000 .00000000 .00000000 .00000000 .031244 .00000000 .00000000 .00000000 .00000000 .116081 .00000000 .00000000 .00000000 .00000000 .303589 .00000000 .00000000 .00000000 .00000000 .00000000 .445904 .00000000 .00000000 .00000000 .00000000 .239115 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 6 3 44.147303 9.993426 2.953246 0.918597 0.266824 0.07750 .016509 .00000000 .00000000 .103481 .00000000 .00000000 .315418 .00000000 .00000000 .489353 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 1. 4 2 2.9532 0.9186 0.2668 0.0775 .183540 .00000000 .510580 .00000000 .00000000 .699250 .00000000 .429260 ********************************************************************* /NA.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) 234, 147 (1991). ********************************************************************* * Sodium atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 11 * 14 7 36166.4 5372.58 1213.21 339.62 109.55 38.777 38.777 14.576 5.2699 1.8278 0.6199 0.0572 0.0240 0.0101 .001032 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .008071 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .042128 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .169786 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .514609 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .379834 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .374763 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .575771 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .113928 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 144.645 33.907 10.629 3.8239 1.4443 0.5526 0.1887 0.0465 0.0163 0.0057 .005457 .00000000 .00000000 .00000000 .00000000 .039138 .00000000 .00000000 .00000000 .00000000 .151924 .00000000 .00000000 .00000000 .00000000 .333098 .00000000 .00000000 .00000000 .00000000 .422284 .00000000 .00000000 .00000000 .00000000 .281197 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 1.4443 0.5526 0.1887 0.0465 .351379 .00000000 .378273 .00000000 .00000000 .011180 .00000000 .278751 ********************************************************************* /Mg.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) 234, 147 (1991). ********************************************************************* * Magnesium atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 12 * 14 7 43866.5 6605.37 1513.26 432.317 142.149 51.398 51.398 19.920 8.0247 2.5082 0.8715 0.1082 0.0401 0.0149 .000918 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .007047 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .035941 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .141461 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .426763 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .497976 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .251355 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .618671 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .188416 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 193.854 45.442 14.186 5.0575 1.8886 0.7227 0.2364 0.0934 0.0348 0.0130 .004802 .00000000 .00000000 .00000000 .00000000 .035516 .00000000 .00000000 .00000000 .00000000 .144893 .00000000 .00000000 .00000000 .00000000 .338179 .00000000 .00000000 .00000000 .00000000 .441104 .00000000 .00000000 .00000000 .00000000 .260849 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 1.8886 0.7227 0.2364 0.0934 .320975 .00000000 .306839 .00000000 .00000000 .028044 .00000000 .178554 ********************************************************************* /Si.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Silicon atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 14 * 14 7 69379.23 10354.94 2333.88 657.14 214.30 77.629 77.629 30.631 12.801 3.9269 1.4523 0.2562 0.0943 0.0347 .000757 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .005932 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .031088 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .124966 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .386896 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .554890 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .177882 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .627756 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .247631 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 335.48 78.900 24.988 9.2197 3.6211 1.4513 0.5050 0.1863 0.0654 0.0230 .003616 .00000000 .00000000 .00000000 .00000000 .027866 .00000000 .00000000 .00000000 .00000000 .118678 .00000000 .00000000 .00000000 .00000000 .298750 .00000000 .00000000 .00000000 .00000000 .441192 .00000000 .00000000 .00000000 .00000000 .312701 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.5050 0.1863 0.0654 0.0230 .2261 .00000000 1.0759 .00000000 .00000000 .1636 .00000000 .1077 ********************************************************************* /P.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Phosphorous atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 15 * 14 7 77492.43 11605.79 2645.96 754.98 248.75 91.157 91.157 36.226 15.211 4.7138 1.7827 0.3425 0.1246 0.0453 .000787 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .006109 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .031368 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .124291 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .380682 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .559989 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .163997 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .625927 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .262211 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 384.84 90.552 28.806 10.688 4.2521 1.7405 0.5979 0.2292 0.0838 0.0306 .003765 .00000000 .00000000 .00000000 .00000000 .029010 .00000000 .00000000 .00000000 .00000000 .122953 .00000000 .00000000 .00000000 .00000000 .306470 .00000000 .00000000 .00000000 .00000000 .441349 .00000000 .00000000 .00000000 .00000000 .295817 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.5979 0.2292 0.0838 0.0306 .3093 .00000000 .9715 .00000000 .00000000 .1278 .00000000 .0774 ********************************************************************* /S.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Sulphur atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * ********************************************************************* a 16 * 14 7 99413.4 13961.7 3169.9 902.46 297.16 108.702 108.702 43.155 18.108 5.5705 2.1427 0.4340 0.1570 0.0568 .000742 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .005790 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .029941 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .118975 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .368290 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .577489 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .142932 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .624649 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .283400 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 495.04 117.22 37.507 13.910 5.5045 2.2433 0.7762 0.2919 0.1029 0.0363 .003171 .00000000 .00000000 .00000000 .00000000 .024643 .00000000 .00000000 .00000000 .00000000 .107845 .00000000 .00000000 .00000000 .00000000 .288489 .00000000 .00000000 .00000000 .00000000 .448108 .00000000 .00000000 .00000000 .00000000 .320517 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.7762 0.2919 0.1029 0.0363 .2915 .00000000 .8966 .00000000 .00000000 .1138 .00000000 .0568 ********************************************************************* /Cl.Pol.Sadlej.13s10p4d.7s5p2d. #A. J. Sadlej, Theor. Chim. Acta xx, xxx 1991. ********************************************************************* * Chlorine atom * * Dipole polarizability basis set * * Generated from Mclean-Chandler's 2-zeta contractions * * polarized basis set checked against the properties of HCl * ********************************************************************* a 17 * 14 7 105818.80 15872.000 3619.7000 1030.8000 339.91000 124.53800 124.53800 49.514000 20.806000 6.464800 2.525400 0.537800 0.193500 0.069600 .000743 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .005754 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .029674 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .117991 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .365319 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .581146 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .137543 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .622920 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .290106 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. 10 5 589.78000 139.85000 44.795000 16.612000 6.5995000 2.7141000 0.952800 0.358000 0.125000 0.043600 .002982 .00000000 .00000000 .00000000 .00000000 .023375 .00000000 .00000000 .00000000 .00000000 .103998 .00000000 .00000000 .00000000 .00000000 .284430 .00000000 .00000000 .00000000 .00000000 .450686 .00000000 .00000000 .00000000 .00000000 .323064 .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. .00000000 .00000000 .00000000 .00000000 .00000000 1. 4 2 0.9528 0.3580 0.1250 0.0436 .285315 .00000000 .816939 .00000000 .00000000 .101343 .00000000 .043054 ********************************************************************* /K.Pol.Sadlej.15s13p4d.9s7p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Potasium atom * * Dipole polarizability basis set * ********************************************************************* a 19 * 15 9 151351.9 22745.91 5227.166 1500.188 495.4703 180.9008 71.21769 29.38428 8.699243 3.473304 0.814562 0.318915 0.035484 0.016390 0.007570 0.0002585 .0000745 -.0000245 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0019920 .0005698 -.0001882 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0101469 .0029599 -.0009718 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0403666 .0117604 -.0039039 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.1273002 .0400206 -.0131897 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.2985825 .1023769 -.0347707 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.4185002 .2050881 -.0700552 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.2370813 .1351508 -.0525456 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 0.0202067 -.5025714 .2420632 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 13 7 868.3903 205.5765 65.91233 24.59863 9.882281 4.116751 1.556004 0.612188 0.223053 0.08126 0.02961 0.01079 0.00393 0.0023351 .0001788 .00000000 .00000000 .00000000 .00000000 .00000000 0.0187544 .0057641 .00000000 .00000000 .00000000 .00000000 .00000000 0.0865586 .0274699 .00000000 .00000000 .00000000 .00000000 .00000000 0.2502799 .0813920 .00000000 .00000000 .00000000 .00000000 .00000000 0.4300397 .1513598 .00000000 .00000000 .00000000 .00000000 .00000000 0.3511437 .1082711 .00000000 .00000000 .00000000 .00000000 .00000000 0.0664197 -.2619370 .00000000 .00000000 .00000000 .00000000 .00000000 -.0512530 -.5840310 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 4 2 0.61219 0.22305 0.02961 0.01079 0.5723700 .00000000 0.6652800 .00000000 .00000000 .3765800 .00000000 .3729500 ********************************************************************* /CA.Pol.Sadlej.15s13p4d.9s7p2d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Calcium atom * * Dipole polarizability basis set * ********************************************************************* a 20 * 15 9 171297.15 25997.43 5996.480 1714.730 563.6532 204.9460 80.45147 33.14092 9.879146 3.994670 0.985343 0.411616 0.065605 0.026740 0.010620 .0002510 -.0000731 .0000251 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0019090 -.0005518 .0001906 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0097392 -.0028696 .0009853 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0391060 -.0115111 .0039962 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1244994 -.0394714 .0136087 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2952087 -.1021232 .0362825 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .4195611 -.2061724 .0737642 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2427536 -.1414723 .0575850 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0215154 .4959007 -.2526893 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 .0000000 1.0000000 13 7 1003.027 237.8239 76.56948 28.73768 11.63688 4.903208 1.923370 0.780058 0.293764 0.11063 0.04166 0.01569 0.00591 .0022207 -.0007275 .00000000 .00000000 .00000000 .00000000 .00000000 .0178648 -.0058537 .00000000 .00000000 .00000000 .00000000 .00000000 .0827314 -.0279479 .00000000 .00000000 .00000000 .00000000 .00000000 .2419521 -.0840570 .00000000 .00000000 .00000000 .00000000 .00000000 .4242078 -.1590285 .00000000 .00000000 .00000000 .00000000 .00000000 .3585782 -.1215982 .00000000 .00000000 .00000000 .00000000 .00000000 .0750382 .2485835 .00000000 .00000000 .00000000 .00000000 .00000000 .0045102 .5954336 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0000000 .0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 1.0000000 .0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 1.0000000 .0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 1.0000000 .0000000 .00000000 .00000000 .0000000 .0000000 .0000000 .0000000 1.0000000 4 2 0.78006 0.29376 0.04166 0.01569 .51870 .00000000 .56587 .00000000 .00000000 .33335 .00000000 .14089 ********************************************************************* /Ge.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Germanium atom * * Basis set for electric properties * ********************************************************************* a 32 * 15 9 348299.8 52638.12 12018.36 3406.951 1157.699 442.1850 180.0446 76.50783 26.77091 11.43546 3.023474 1.159275 0.241695 0.082681 0.028284 .0003383 .0001055 .0000405 .0000104 .00000000 .00000000 .00000000 .00000000 .00000000 .0025792 .0008002 .0003099 .0000792 .00000000 .00000000 .00000000 .00000000 .00000000 .0134593 .0042524 .0016283 .0004163 .00000000 .00000000 .00000000 .00000000 .00000000 .0526727 .0167878 .0065612 .0016758 .00000000 .00000000 .00000000 .00000000 .00000000 .1512606 .0525514 .0201835 .0051718 .00000000 .00000000 .00000000 .00000000 .00000000 .3225121 .1257423 .0511386 .0130977 .00000000 .00000000 .00000000 .00000000 .00000000 .4068147 .2342057 .0937554 .0242756 .00000000 .00000000 .00000000 .00000000 .00000000 .1889964 .1027861 .0554130 .0143390 .00000000 .00000000 .00000000 .00000000 .00000000 .0114588 -.5563724 -.3692429 -.1002602 .00000000 .00000000 .00000000 .00000000 .00000000 -.0010655 -.5695571 -.4528432 -.1323443 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 2581.751 620.9984 203.7177 77.57168 32.38502 14.24833 6.010788 2.561509 1.061296 0.282632 0.084551 0.025294 .0025342 -.0009805 -.0001945 .00000000 .00000000 .00000000 .00000000 .0199240 -.0077373 -.0015199 .00000000 .00000000 .00000000 .00000000 .0921153 -.0370860 -.0073988 .00000000 .00000000 .00000000 .00000000 .2670416 -.1121499 -.0221507 .00000000 .00000000 .00000000 .00000000 .4374929 -.2010281 -.0411436 .00000000 .00000000 .00000000 .00000000 .3129736 -.0908530 -.0147554 .00000000 .00000000 .00000000 .00000000 .0558649 .3507104 .0795689 .00000000 .00000000 .00000000 .00000000 .0000316 .5582308 .1540492 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 68.53021 19.35644 6.600014 2.288409 0.741149 1.06130 0.28263 0.08455 0.02529 .0301959 .0 .00000000 .00000000 .1657003 .0 .00000000 .00000000 .3971127 .0 .00000000 .00000000 .0 .4703261 .00000000 .00000000 .0 .2523345 .00000000 .00000000 .00000000 .00000000 -.02450 .0 .00000000 .00000000 .76234 .0 .00000000 .00000000 .0 .19214 .00000000 .00000000 .0 .14193 ********************************************************************* /As.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Arsenic atom * * Basis set for electric properties * ********************************************************************* a 33 * 15 9 373201.1 54939.83 12270.63 3538.010 1218.193 464.8529 189.4323 81.75079 28.83275 12.45438 3.677003 1.552864 0.291144 0.107232 0.039495 .0003371 .0001055 .0000410 -.0000113 .00000000 .00000000 .00000000 .00000000 .00000000 .0027018 .0008416 .0003289 -.0000904 .00000000 .00000000 .00000000 .00000000 .00000000 .0141257 .0044758 .0017368 -.0004774 .00000000 .00000000 .00000000 .00000000 .00000000 .0532252 .0170473 .0067152 -.0018466 .00000000 .00000000 .00000000 .00000000 .00000000 .1523040 .0530786 .0207147 -.0057037 .00000000 .00000000 .00000000 .00000000 .00000000 .3263965 .1284161 .0524490 -.0144806 .00000000 .00000000 .00000000 .00000000 .00000000 .4028654 .2336762 .0958017 -.0266239 .00000000 .00000000 .00000000 .00000000 .00000000 .1853815 .1013469 .0527402 -.0148682 .00000000 .00000000 .00000000 .00000000 .00000000 .0132875 -.5472122 -.3591681 .1057078 .00000000 .00000000 .00000000 .00000000 .00000000 -.0019340 -.5715411 -.4826202 .1512379 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 2782.858 669.0384 218.7985 83.48981 34.92050 15.48738 6.570163 2.841880 1.210419 0.328250 0.103361 0.032547 .0024863 -.0009764 -.0002187 .00000000 .00000000 .00000000 .00000000 .0197457 -.0077851 -.0017204 .00000000 .00000000 .00000000 .00000000 .0915011 -.0373990 -.0084307 .00000000 .00000000 .00000000 .00000000 .2656987 -.1133623 -.0251727 .00000000 .00000000 .00000000 .00000000 .4355429 -.2033940 -.0472648 .00000000 .00000000 .00000000 .00000000 .3132782 -.0937084 -.0164231 .00000000 .00000000 .00000000 .00000000 .0595995 .3459266 .0875009 .00000000 .00000000 .00000000 .00000000 -.0007508 .5571049 .1818443 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 73.62860 20.88949 7.217652 2.569304 0.863941 1.21042 0.32825 0.10336 0.03255 .0315097 .0 .00000000 .00000000 .1714495 .0 .00000000 .00000000 .4017342 .0 .00000000 .00000000 .0 .4655653 .00000000 .00000000 .0 .2342530 .00000000 .00000000 .00000000 .00000000 -.01396 .0 .00000000 .00000000 .82417 .0 .00000000 .00000000 .0 .16009 .00000000 .00000000 .0 .10592 ********************************************************************* /Se.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1991). ********************************************************************* * Selenium atom * * Basis set for electric properties * ********************************************************************* a 34 * 15 9 373064.5 55085.14 12592.85 3699.059 1277.820 486.7047 198.6806 86.13051 30.72411 13.32537 4.103203 1.760131 0.352896 0.131568 0.049052 .0003645 .0001144 .0000449 .0000131 .00000000 .00000000 .00000000 .00000000 .00000000 .0028724 .0008977 .0003544 .0001034 .00000000 .00000000 .00000000 .00000000 .00000000 .0144645 .0045980 .0018041 .0005269 .00000000 .00000000 .00000000 .00000000 .00000000 .0536980 .0172673 .0068668 .0020057 .00000000 .00000000 .00000000 .00000000 .00000000 .1545309 .0540553 .0213582 .0062493 .00000000 .00000000 .00000000 .00000000 .00000000 .3297180 .1307919 .0538925 .0158045 .00000000 .00000000 .00000000 .00000000 .00000000 .4006442 .2344816 .0976695 .0288697 .00000000 .00000000 .00000000 .00000000 .00000000 .1812354 .0981841 .0511442 .0152959 .00000000 .00000000 .00000000 .00000000 .00000000 .0129547 -.5485378 -.3627238 -.1136170 .00000000 .00000000 .00000000 .00000000 .00000000 -.0019021 -.5684272 -.4937134 -.1656001 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 2975.594 713.7165 233.8993 89.31284 37.33775 16.58343 7.125157 3.103954 1.339101 0.387547 0.119992 0.037152 .0024786 -.0009868 .0002401 .00000000 .00000000 .00000000 .00000000 .0197102 -.0078882 .0018939 .00000000 .00000000 .00000000 .00000000 .0911422 -.0377738 .0092517 .00000000 .00000000 .00000000 .00000000 .2658265 -.1152657 .0278305 .00000000 .00000000 .00000000 .00000000 .4365449 -.2066787 .0522325 .00000000 .00000000 .00000000 .00000000 .3116260 -.0948790 .0179079 .00000000 .00000000 .00000000 .00000000 .0596090 .3464229 -.0961145 .00000000 .00000000 .00000000 .00000000 -.0002812 .5611639 -.2037544 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 78.71959 22.53607 7.887587 2.863780 0.990345 1.33910 0.38755 0.11999 0.03715 .0327398 .0 .00000000 .00000000 .1756588 .0 .00000000 .00000000 .4056571 .0 .00000000 .00000000 .0 .4625696 .00000000 .00000000 .0 .2186191 .00000000 .00000000 .00000000 .00000000 -.00820 .0 .00000000 .00000000 .81387 .0 .00000000 .00000000 .0 .14805 .00000000 .00000000 .0 .07972 ********************************************************************* /Br.Pol.Sadlej.15s12p9d.9s7p4d. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1992). ********************************************************************* * Bromine atom * * Basis set for electric properties * ********************************************************************* a 35 * 15 9 379677.7 56125.18 12967.35 3836.082 1331.996 508.0421 207.7812 90.42185 33.00437 14.35639 4.728525 2.032967 0.412706 0.156142 0.059074 .0003842 -.0001208 .0000480 -.0000147 .00000000 .00000000 .00000000 .00000000 .00000000 .0030003 -.0009411 .0003749 -.0001147 .00000000 .00000000 .00000000 .00000000 .00000000 .0148907 -.0047442 .0018827 -.0005766 .00000000 .00000000 .00000000 .00000000 .00000000 .0547746 -.0177026 .0070977 -.0021735 .00000000 .00000000 .00000000 .00000000 .00000000 .1567715 -.0549918 .0220139 -.0067547 .00000000 .00000000 .00000000 .00000000 .00000000 .3328099 -.1333894 .0553369 -.0170164 .00000000 .00000000 .00000000 .00000000 .00000000 .3985678 -.2345111 .0995058 -.0308665 .00000000 .00000000 .00000000 .00000000 .00000000 .1765368 -.0972103 .0498142 -.0156180 .00000000 .00000000 .00000000 .00000000 .00000000 .0124906 .5425917 -.3574409 .1175750 .00000000 .00000000 .00000000 .00000000 .00000000 -.0017219 .5718584 -.5171876 .1828625 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1.0 12 7 3167.910 762.5044 249.3963 95.23177 39.92301 17.78166 7.677264 3.342064 1.442422 0.442320 0.137772 0.042913 .0024643 -.0009940 .0002588 .00000000 .00000000 .00000000 .00000000 .0195907 -.0079501 .0020438 .00000000 .00000000 .00000000 .00000000 .0911694 -.0382891 .0100386 .00000000 .00000000 .00000000 .00000000 .2656020 -.1169117 .0302452 .00000000 .00000000 .00000000 .00000000 .4355430 -.2090161 .0565897 .00000000 .00000000 .00000000 .00000000 .3117761 -.0968376 .0195855 .00000000 .00000000 .00000000 .00000000 .0602091 .3512283 -.1056535 .00000000 .00000000 .00000000 .00000000 -.0019929 .5698537 -.2254965 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1.0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1.0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1.0 9 4 96.15001 27.83908 9.851067 3.610187 1.251544 1.4424 0.4423 0.1378 0.0429 .0265128 .0 .00000000 .00000000 .1500642 .0 .00000000 .00000000 .3804896 .0 .00000000 .00000000 .0 .4802772 .00000000 .00000000 .0 .2478854 .00000000 .00000000 .00000000 .00000000 .00395 .0 .00000000 .00000000 .80388 .0 .00000000 .00000000 .0 .13480 .00000000 .00000000 .0 .06231 ********************************************************************* /Rb.Pol.Sadlej.18s15p10d.11s9p4d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Rubidium atom * * Basis set for electric properties * ********************************************************************* a 37 * 18 11 432918.4 65814.05 15362.04 4506.950 1533.262 581.0960 240.2168 106.1112 40.82235 18.69521 7.850894 3.946150 1.844039 0.692172 0.276767 0.038890 0.019632 0.009910 .0003702 -.0001170 .0000474 .0000160 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0027958 -.0008825 .0003577 .0001208 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0138520 -.0044259 .0017934 .0006053 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0525392 -.0170923 .0069599 .0023542 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1548470 -.0542487 .0222237 .0075095 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3266449 -.1318217 .0553560 .0188356 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3942463 -.2270311 .0991963 .0337959 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1884079 -.1210690 .0590832 .0208811 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0169109 .4500893 -.2849879 -.1045566 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0027738 .6067418 -.5616608 -.2150989 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0015422 .1309709 .0689380 .0261794 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 3772.360 896.8498 291.1774 111.1665 46.59779 20.61947 8.545803 3.727807 1.626088 0.608154 0.211257 0.073385 0.025492 0.008855 0.00308 .0022490 -.0009326 -.0002799 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0184178 -.0076486 -.0022837 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0870550 -.0375836 -.0113521 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2573574 -.1157393 -.0348942 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .4345148 -.2156986 -.0669017 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3247940 -.1012843 -.0258668 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0629600 .3833983 .1441241 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0030106 .5723888 .2591167 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0022704 .1849965 -.0224242 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 .0 1. 10 4 132.3326 38.80142 14.10538 5.536616 2.239668 0.859432 0.60815 0.21126 0.02549 0.00886 .0195685 .0 .00000000 .00000000 .1189378 .0 .00000000 .00000000 .3295870 .0 .00000000 .00000000 .4546232 .0 .00000000 .00000000 .0 .2973777 .00000000 .00000000 .0 .0591820 .00000000 .00000000 .00000000 .00000000 .08031 .0 .00000000 .00000000 .10313 .0 .00000000 .00000000 .0 .44488 .00000000 .00000000 .0 .37698 ********************************************************************* /Sr.Pol.Sadlej.18s15p10d.11s9p4d. #A. J. Sadlej and M. Urban, J. Mol. Struct. (Theochem) xx, xxx (1991). ********************************************************************* * Strontium atom * * Basis set for electric properties * ********************************************************************* a 38 * 18 11 447503.8 68033.85 15907.65 4680.181 1596.108 605.0268 249.6655 110.2371 42.34581 19.32749 7.943752 3.997927 1.933314 0.716335 0.305817 0.054875 0.022944 0.009593 .0003798 -.0001203 -.0000491 .0000174 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0028661 -.0009069 -.0003708 .0001318 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0141474 -.0045334 -.0018536 .0006578 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0533898 -.0174169 -.0071557 .0025467 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1567703 -.0551668 -.0228119 .0081037 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3300455 -.1339385 -.0567806 .0203430 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3942621 -.2298919 -.1015780 .0363698 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1828827 -.1140530 -.0563682 .0211538 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0156887 .4696420 .3036405 -.1180747 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0026167 .5982430 .5673199 .2289793 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0014832 .1203188 -.1357764 .0548220 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1.0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 3942.235 935.3613 303.6026 115.8908 48.56029 21.49991 8.946984 3.869650 1.617732 0.641983 0.238495 0.088767 0.033039 0.012297 0.004577 .0023006 .0009647 -.0003111 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0188799 .0079381 -.0025477 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0890580 .0389159 -.0126331 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2622162 .1196339 -.0388058 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .4375272 .2200890 -.0734370 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3176983 .0948126 -.0252119 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0589489 -.4042590 .1658146 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0025145 -.5806063 .2875260 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0019810 -.1588206 -.0807917 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 1. .0 .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 1. .0 .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 1. .0 .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 1. .0 .00000000 .00000000 .00000000 .0 .0 .0 .0 .0 1. 10 4 137.7742 40.44428 14.68809 5.752129 2.324955 0.889111 0.64198 0.23850 0.03304 0.01230 .0208295 .0 .00000000 .00000000 .1258918 .0 .00000000 .00000000 .3443574 .0 .00000000 .00000000 .4614710 .0 .00000000 .00000000 .0 .2762676 .00000000 .00000000 .0 .0443842 .00000000 .00000000 .00000000 .00000000 .83492 .0 .00000000 .00000000 .80831 .0 .00000000 .00000000 .0 .39400 .00000000 .00000000 .0 .11109 ********************************************************************* /Sn.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1992). ********************************************************************* * Tin atom * * Basis set for electric properties * ********************************************************************* a 50 * 19 11 899821.66 134984.99 30894.687 8884.5899 2970.8316 1114.3989 457.49766 201.14673 76.951888 34.627033 12.709521 6.7445922 2.8589584 1.4649553 0.5482545 0.4970868 0.1612089 0.0680632 0.028737 .0003171 -.0001027 .0000451 -.0000196 -.0000057 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0024542 -.0007940 .0003498 -.0001519 -.0000444 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0125308 -.0041012 .0018034 -.0007832 -.0002289 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0490344 -.0163241 .0072300 -.0031431 -.0009183 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1483326 -.0530849 .0235920 -.0102703 -.0030036 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3205279 -.1318363 .0604148 -.0264382 -.0077309 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .3999731 -.2335835 .1108669 -.0489543 -.0143645 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .1988844 -.1324689 .0724148 -.0327790 -.0096064 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0179062 .4745137 -.3474649 .1669511 .0495391 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0028864 .6214301 -.6342873 .3338854 .1014565 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0016815 .1121186 .3778088 -.2676719 -.0872059 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0014366 -.0297494 .8205402 -.8936390 -.3068572 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0009646 .0144162 .1569332 .1252524 .0684718 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 6555.3605 1572.5554 518.87112 201.79386 87.860501 40.765381 18.522327 8.9900952 4.3941855 2.1610510 1.0168061 0.4415798 0.1650588 0.0589605 0.021061 .0025781 .0011867 .0004945 -.0001149 .00000000 .00000000 .00000000 .00000000 .00000000 .0205342 .0095279 .0039733 -.0009222 .00000000 .00000000 .00000000 .00000000 .00000000 .0947403 .0456649 .0191961 -.0044678 .00000000 .00000000 .00000000 .00000000 .00000000 .2672822 .1359994 .0577300 -.0134276 .00000000 .00000000 .00000000 .00000000 .00000000 .4214396 .2349656 .1019275 -.0238707 .00000000 .00000000 .00000000 .00000000 .00000000 .3077676 .1051300 .0373197 -.0082584 .00000000 .00000000 .00000000 .00000000 .00000000 .0666156 -.3751055 -.2223105 .0538259 .00000000 .00000000 .00000000 .00000000 .00000000 -.0015574 -.5650153 -.3848178 .0974260 .00000000 .00000000 .00000000 .00000000 .00000000 .0018794 -.1915481 .0581870 -.0292863 .00000000 .00000000 .00000000 .00000000 .00000000 -.0010383 -.0106883 .5876685 -.1732536 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 313.59189 93.029929 34.699209 14.308712 6.2801124 2.7769449 1.1534475 0.4286993 0.44158 0.16506 0.0589605 0.021061 .0168137 .0062995 .00000000 .00000000 .00000000 .00000000 .1119063 .0429247 .00000000 .00000000 .00000000 .00000000 .3339019 .1287688 .00000000 .00000000 .00000000 .00000000 .4721659 .1719142 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2617913 .0260230 .00000000 .00000000 .00000000 .00000000 .0367596 .4047028 .00000000 .00000000 .00000000 .00000000 .0012999 .5088044 .00000000 .00000000 .00000000 .00000000 -.0001541 .2294249 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .12519 .00000000 .00000000 .00000000 .00000000 .00000000 1.15562 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .19425 .00000000 .00000000 .00000000 .00000000 .00000000 .12250 4 2 6.28011 2.77694 1.15345 0.42870 .01038 .00000000 .24286 .00000000 .00000000 .47375 .00000000 .35040 ********************************************************************* /Sb.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1992). ********************************************************************* * Antimony atom * * Basis set for electric properties * ********************************************************************* a 51 * 19 11 937375.11 141220.76 32433.012 9334.5594 3122.3022 1169.7278 479.56797 210.71500 80.254076 36.187742 13.164129 6.8895312 2.7977351 1.4606731 0.6514449 0.4579382 0.1806266 0.0783207 0.033960 -.0003163 .0001026 -.0000453 .0000199 .0000062 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0024307 .0007873 -.0003483 .0001533 .0000476 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0123809 .0040585 -.0017927 .0007891 .0002450 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0484525 .0161443 -.0071806 .0031619 .0009813 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.1468909 .0526207 -.0234931 .0103682 .0032221 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.3192445 .1311856 -.0603530 .0267424 .0083057 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.4007104 .2338806 -.1115674 .0499946 .0155953 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2012277 .1340401 -.0733613 .0334858 .0104084 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0183861 -.4734877 .3487065 -.1694917 -.0534133 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0030423 -.6225744 .6395280 -.3436074 -.1113060 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0017135 -.1128803 -.4086383 .3052706 .1069484 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0014370 .0312486 -.8180623 .9094680 .3333489 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0010430 -.0167245 -.1329101 -.2615642 -.1329571 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 . 1. 15 9 6754.9329 1629.8164 541.11515 211.37093 92.398824 43.035643 19.780810 9.6201993 4.7016732 2.3339768 1.0999764 0.4623662 0.1851735 0.0687746 0.025543 .0026221 -.0012131 -.0005139 .0001328 .00000000 .00000000 .00000000 .00000000 .00000000 .0206143 -.0096238 -.0040820 .0010540 .00000000 .00000000 .00000000 .00000000 .00000000 .0942772 -.0456751 -.0195214 .0050516 .00000000 .00000000 .00000000 .00000000 .00000000 .2651591 -.1358077 -.0586617 .0151841 .00000000 .00000000 .00000000 .00000000 .00000000 .4190345 -.2345223 -.1034238 .0269217 .00000000 .00000000 .00000000 .00000000 .00000000 .3095054 -.1108588 -.0409752 .0101937 .00000000 .00000000 .00000000 .00000000 .00000000 .0688357 .3640495 .2209034 -.0598906 .00000000 .00000000 .00000000 .00000000 .00000000 -.0007617 .5713013 .3954266 -.1112942 .00000000 .00000000 .00000000 .00000000 .00000000 .0015567 .1981136 -.0484394 .0294663 .00000000 .00000000 .00000000 .00000000 .00000000 -.0008689 .0112215 -.5949310 .2010653 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 331.88981 98.366642 36.798758 15.340436 6.8381205 3.0608489 1.2951671 0.4932548 0.462366 0.185174 0.068775 0.025543 -.0165619 -.0064375 .00000000 .00000000 .00000000 .00000000 -.1111384 -.0442383 .00000000 .00000000 .00000000 .00000000 -.3308190 -.1325055 .00000000 .00000000 .00000000 .00000000 -.4664939 -.1768039 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2657970 .0199642 .00000000 .00000000 .00000000 .00000000 -.0408344 .4047620 .00000000 .00000000 .00000000 .00000000 -.0011371 .5132661 .00000000 .00000000 .00000000 .00000000 .0000689 .2196904 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .19784 .00000000 .00000000 .00000000 .00000000 .00000000 1.18499 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .16053 .00000000 .00000000 .00000000 .00000000 .00000000 .09176 4 2 6.83812 3.06085 1.29517 0.49325 .007635 .00000000 .231355 .00000000 .00000000 .451003 .00000000 .312806 ********************************************************************* /Te.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1992). ********************************************************************* * Tellurium atom * * Basis set for electric properties * ********************************************************************* a 52 * 19 11 978822.88 147828.00 34015.467 9798.9016 3276.8736 1226.4017 502.27506 220.57164 83.669102 37.810205 13.574922 7.2966932 2.8917326 1.6043893 0.7881579 0.5553914 0.2212502 0.0913273 0.0376979 -.0003143 .0001021 -.0000453 -.0000202 .0000066 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0024070 .0007806 -.0003469 -.0001546 .0000505 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0122364 .0040170 -.0017813 -.0007940 .0002594 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0478978 .0159735 -.0071372 -.0031826 .0010391 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.1455861 .0522006 -.0233901 -.0104538 .0034180 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.3178680 .1305206 -.0603423 -.0270770 .0088466 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.4013723 .2340650 -.1119595 -.0508166 .0166815 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2035352 .1357521 -.0749639 -.0346582 .0113307 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0189369 -.4721342 .3513796 .1731847 -.0574438 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0032727 -.6236111 .6394285 .3489708 -.1192071 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0019592 -.1172671 -.4122502 -.3179603 .1183222 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0017045 .0368232 -.8055617 -.9051359 .3500455 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0014090 -.0222932 -.1583094 .2407511 -.1312831 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 7003.1556 1694.6925 564.80973 220.99327 96.942841 45.224205 21.038604 10.214355 4.9427469 2.4813817 1.1921537 0.5195231 0.2167987 0.0802522 0.0297069 .0026412 .0012279 -.0005282 -.0001480 .00000000 .00000000 .00000000 .00000000 .00000000 .0205837 .0096659 -.0041652 -.0011673 .00000000 .00000000 .00000000 .00000000 .00000000 .0938945 .0457054 -.0198392 -.0055669 .00000000 .00000000 .00000000 .00000000 .00000000 .2636880 .1359368 -.0596812 -.0167761 .00000000 .00000000 .00000000 .00000000 .00000000 .4171862 .2342577 -.1049086 -.0295902 .00000000 .00000000 .00000000 .00000000 .00000000 .3112651 .1160592 -.0443706 -.0121399 .00000000 .00000000 .00000000 .00000000 .00000000 .0694667 -.3566303 .2211556 .0656478 .00000000 .00000000 .00000000 .00000000 .00000000 .0007714 -.5796918 .4076291 .1240375 .00000000 .00000000 .00000000 .00000000 .00000000 .0007236 -.2012531 -.0513357 -.0323610 .00000000 .00000000 .00000000 .00000000 .00000000 -.0004106 -.0089392 -.5998766 -.2275135 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 347.73554 103.87251 39.238498 16.482706 7.3994044 3.3493018 1.4435871 0.5601709 0.519523 0.216799 0.080252 0.029707 .0165234 .0066361 .00000000 .00000000 .00000000 .00000000 .1093631 .0449861 .00000000 .00000000 .00000000 .00000000 .3249199 .1346119 .00000000 .00000000 .00000000 .00000000 .4645236 .1825784 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2708094 .0146096 .00000000 .00000000 .00000000 .00000000 .0436736 .4044130 .00000000 .00000000 .00000000 .00000000 .0012780 .5164642 .00000000 .00000000 .00000000 .00000000 -.0000716 .2123596 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .216264 .00000000 .00000000 .00000000 .00000000 .00000000 1.125548 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .147472 .00000000 .00000000 .00000000 .00000000 .00000000 .071054 4 2 7.399404 3.349302 1.443587 0.560171 .005371 .00000000 .220977 .00000000 .00000000 .429852 .00000000 .283734 ********************************************************************* /I.Pol.Sadlej.19s15p12d4f.11s9p6d2f. #A. J. Sadlej, Theor. Chim. Acta, xx, xxx (1992). ********************************************************************* * Iodine atom * * Basis set for electric properties * ********************************************************************* a 53 * 19 11 1024924.8 154843.13 35646.336 10272.630 3434.4769 1284.4313 525.64189 230.74127 87.255217 39.494464 14.254520 7.6466089 3.0500598 1.7326181 0.8768236 0.6349930 0.2564976 0.1061169 0.0439022 -.0003112 .0001012 -.0000451 -.0000203 .0000069 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0023822 .0007736 -.0003451 -.0001556 .0000529 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0121028 .0039784 -.0017715 -.0007992 .0002719 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0473906 .0158201 -.0070961 -.0032017 .0010883 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.1443574 .0517979 -.0233084 -.0105449 .0035900 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.3164481 .1298812 -.0602625 -.0273582 .0093065 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.4018988 .2340313 -.1124651 -.0516988 .0176738 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.2058581 .1378589 -.0761724 -.0355751 .0121096 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0195178 -.4704590 .3515680 .1753485 -.0605902 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0035105 -.6244144 .6449758 .3578347 -.1275278 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0021503 -.1186834 -.4140994 -.3285772 .1280144 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0019077 .0377119 -.8084290 -.9202006 .3725377 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 -.0017174 -.0247635 -.1559773 .2478261 -.1394091 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 15 9 7299.0410 1767.8671 590.09433 231.49387 101.73176 47.569119 22.275404 10.840897 5.2379498 2.5466334 1.2106848 0.5744092 0.2465331 0.0913532 0.0338511 .0026316 .0012293 .0005366 .0001599 .00000000 .00000000 .00000000 .00000000 .00000000 .0204925 .0096738 .0042285 .0012612 .00000000 .00000000 .00000000 .00000000 .00000000 .0932057 .0455881 .0200867 .0059946 .00000000 .00000000 .00000000 .00000000 .00000000 .2616339 .1356119 .0603974 .0180769 .00000000 .00000000 .00000000 .00000000 .00000000 .4158847 .2345662 .1067446 .0320064 .00000000 .00000000 .00000000 .00000000 .00000000 .3128182 .1201292 .0467467 .0137283 .00000000 .00000000 .00000000 .00000000 .00000000 .0714857 -.3495375 -.2201150 -.0700630 .00000000 .00000000 .00000000 .00000000 .00000000 .0010960 -.5837640 -.4207903 -.1360543 .00000000 .00000000 .00000000 .00000000 .00000000 .0006345 -.2062012 .0628580 .0381252 .00000000 .00000000 .00000000 .00000000 .00000000 -.0003811 -.8572306 .6434501 .2700960 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 .0 1. .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 1. .0 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .0 1. 12 6 370.37639 109.71047 41.199216 17.284607 7.8154415 3.7428153 1.6595878 0.6526591 0.574409 0.246533 0.091353 0.033851 .0160789 .0066648 .00000000 .00000000 .00000000 .00000000 .1091329 .0461780 .00000000 .00000000 .00000000 .00000000 .3277467 .1405037 .00000000 .00000000 .00000000 .00000000 .4658406 .1865116 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .2640157 .0108920 .00000000 .00000000 .00000000 .00000000 .0438970 .3827473 .00000000 .00000000 .00000000 .00000000 .0030830 .5259328 .00000000 .00000000 .00000000 .00000000 -.0004230 .2222319 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .248065 .00000000 .00000000 .00000000 .00000000 .00000000 1.072953 .00000000 .00000000 .00000000 .00000000 .00000000 .00000000 .136634 .00000000 .00000000 .00000000 .00000000 .00000000 .054360 4 2 7.815442 3.742815 1.659588 0.652659 .003896 .00000000 .197839 .00000000 .00000000 .408254 .00000000 .275083 ********************************************************************* ergo-3.8/basis/japrtano0000755000175000017500000004541613427502153012122 00000000000000a 1 * s-type ANO's (max 6 functions can be used) 8 6 402.0099 60.24196 13.73217 3.904505 1.282709 0.465544 0.181120 0.072791 -0.000242 -0.000356 -0.000419 0.000341 0.000368 0.010923 -0.001776 -0.001274 -0.003615 -0.019538 0.004725 -0.111092 -0.009897 -0.018493 -0.017507 0.051377 0.069466 1.457387 -0.034765 -0.017519 -0.163684 -1.320052 0.730300 -2.092976 -0.121376 -0.457431 -1.177592 1.740413 -2.044682 1.863476 -0.220777 -0.322280 1.845239 -0.668402 3.031953 -1.367516 -0.190184 0.578838 -0.711784 -0.499035 -2.923384 0.808727 -0.050657 0.118148 -0.171249 0.542970 1.399653 -0.281226 * p-type ANO's (max 4 functions can be used) 6 4 9.88 3.95 1.58 0.63 0.25 0.10 0.003085 -0.017351 0.003736 -0.016538 0.002969 0.021253 -0.274218 1.305613 0.083876 -0.552816 -0.774419 -1.815533 0.325133 -0.152899 1.369931 1.147340 0.189603 0.524846 -0.735683 -0.239754 0.017708 0.014111 -0.022704 -0.174089 * d-type ANO's (max 3 functions can be used) 4 3 4.00 1.60 0.64 0.26 0.001265 -0.033799 0.394173 -0.159915 -0.659229 0.299118 -0.382208 0.215745 -0.895843 -0.100487 0.321384 0.678222 * f-type ANO's (max 3 functions can be used) 3 2 2.50 1.00 0.40 -0.040897 -0.266290 -0.261579 -0.127005 -0.104000 0.308426 a 2 * s-type ANO's (max 7 functions can be used) 10 4 4840.8886 723.10892 164.29971 46.636262 15.277787 5.526897 2.132879 0.849674 0.343643 0.138709 0.000060 -0.000088 0.000127 0.000240 0.000464 -0.000687 0.001141 0.000766 0.002430 -0.003622 0.005028 0.013179 0.010031 -0.015501 0.030242 0.019825 0.034417 -0.060347 0.135043 0.572206 0.097129 -0.234521 0.842550 1.040777 0.213086 -0.604942 0.146941 -3.133634 0.344343 -0.221018 -1.737074 2.343859 0.349800 0.719938 0.613038 0.084874 0.122949 0.351682 0.550535 -0.795778 * p-type ANO's (max 4 functions can be used) 6 3 9.88 3.95 1.58 0.63 0.25 0.10 -0.022610 0.104419 -0.501232 -0.109536 0.586409 -0.813575 -0.438032 0.476857 1.583776 -0.472732 -0.769859 -0.468456 -0.099658 -0.235622 -0.505267 -0.000936 -0.004542 0.026841 * d-type ANO's (max 3 functions can be used) 4 2 4.74 1.90 0.76 0.30 -0.142182 0.732344 -0.530245 0.286329 -0.437889 -0.774218 -0.043336 -0.116380 * f-type ANO's (max 3 functions can be used) 3 1 3.60 1.44 0.58 0.391830 0.617814 0.146011 a 3 * s-type ANO's (max 7 functions can be used) 14 5 9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.372801 1.831256 0.802261 0.362648 0.113995 0.051237 0.022468 0.007860 0.000106 0.000017 -0.000008 0.000026 -0.000021 0.000825 0.000136 -0.000062 0.000162 -0.000185 0.004328 0.000715 -0.000328 0.001184 -0.000807 0.017820 0.002949 -0.001344 0.003041 -0.004295 0.059877 0.010048 -0.004634 0.018977 -0.010734 0.162269 0.027891 -0.012789 0.021893 -0.048022 0.338376 0.061900 -0.029078 0.157101 -0.065236 0.505903 0.106172 -0.050306 -0.030982 -0.203415 0.428846 0.147411 -0.067773 0.682350 -0.271518 0.123023 0.123504 -0.121547 -0.470313 0.717004 0.003837 -0.253606 0.924407 -3.462195 -0.628776 -0.001059 -0.626693 -0.298116 2.876940 1.522387 -0.000031 -0.289615 -0.716545 -0.044998 -0.123112 0.000134 -0.006455 -0.006817 -0.292442 -0.495551 * p-type ANO's (max 6 functions can be used) 9 3 13.119504 3.077424 1.098800 0.435778 0.180243 0.076133 0.032546 0.014018 0.004906 -0.001579 0.000299 -0.003987 -0.007259 0.033445 0.008599 -0.024535 -0.044572 -0.192430 -0.024711 0.622325 -0.116427 -0.255509 -1.128491 2.204738 -0.650967 0.321334 -1.701415 -0.221829 0.622920 0.813280 -0.008684 -0.049354 -0.317161 0.001829 0.003149 0.097014 * d-type ANO's (max 4 functions can be used) 4 2 0.450000 0.157500 0.055125 0.019294 0.175772 -0.125000 -0.863208 1.771198 -0.641060 -1.656373 0.104046 0.238643 * f-type ANO's (max 3 functions can be used) 3 2 0.240000 0.096000 0.038400 0.296071 -1.721365 1.134682 1.176213 -0.121545 0.082800 a 4 * s-type ANO's (max 7 functions can be used) 12 6 11781.69 1760.98 398.404 111.638 35.8247 12.7216 4.87486 1.967869 0.830394 0.258705 0.106756 0.043102 0.000120 -0.000023 -0.000029 -0.001156 -0.002422 -0.018354 0.000939 -0.000180 -0.000233 0.000817 0.010849 0.082350 0.004954 -0.000948 -0.001192 0.001374 -0.046734 -0.286873 0.020707 -0.004023 -0.005219 0.010166 0.048105 0.877298 0.070917 -0.013928 -0.017636 0.015825 0.013857 -2.477205 0.186345 -0.039102 -0.052472 0.140474 0.248480 4.615450 0.351342 -0.081609 -0.105272 -0.003591 -0.012397 -3.615509 0.381197 -0.135583 -0.205691 0.877544 1.397963 0.467284 0.137804 -0.097432 -0.120877 -1.262957 -3.703580 0.952885 0.004371 0.292973 1.441874 -1.194416 4.906569 -0.964278 -0.000417 0.619529 -0.230672 3.146666 -4.370736 0.702000 0.000050 0.225843 -1.007825 -1.944813 1.754137 -0.245880 * p-type ANO's (max 7 functions can be used) 7 5 4.95 1.98 0.79 0.32 0.13 0.05 0.02 0.012746 -0.009580 -0.056271 -0.106650 -0.113028 0.021455 -0.010486 -0.040699 -0.272584 0.304315 0.087012 -0.032140 -0.549217 -1.249293 -1.029368 0.195912 -0.475775 -0.727116 2.330344 2.208196 0.352944 -0.555577 1.422138 -1.476230 -3.156290 0.410016 0.671209 -0.260547 0.041780 3.252569 0.170807 0.419823 -0.399147 0.440812 -1.849004 * d-type ANO's (max 4 functions can be used) 4 3 0.95 0.38 0.15 0.06 0.022839 -0.086620 -0.566187 0.213684 1.075511 -0.477258 0.507574 -0.200477 1.507491 0.424650 -0.627215 -1.099033 * f-type ANO's (max 3 functions can be used) 3 2 0.72 0.29 0.12 0.097110 -0.580388 0.613874 -0.485019 0.424524 0.940739 a 5 * s-type ANO's (max 7 functions can be used) 13 6 46535.63 6970.783 1586.432 449.3104 146.5617 52.88387 20.55825 8.434628 3.607517 1.567314 0.459387 0.183777 0.072352 0.000038 0.000007 -0.000010 -0.000016 -0.000028 0.000029 0.000299 0.000058 -0.000078 -0.000085 -0.000133 0.000693 0.001568 0.000304 -0.000425 -0.000733 -0.001334 0.000071 0.006562 0.001265 -0.001687 -0.001500 -0.002115 0.020573 0.023191 0.004571 -0.006494 -0.012664 -0.024103 -0.012861 0.069777 0.013873 -0.018372 -0.011885 -0.017269 0.363355 0.171617 0.036846 -0.054677 -0.130981 -0.281773 -0.119089 0.319974 0.075570 -0.098844 -0.000911 0.091928 2.465489 0.375777 0.131180 -0.221627 -0.743566 -1.661949 -5.556509 0.182544 0.104066 -0.108733 0.880546 3.748251 4.567951 0.007889 -0.294875 1.367300 1.594506 -4.367124 -2.562676 -0.009326 -0.595194 -0.160536 -3.362576 3.721124 1.623226 -0.002376 -0.252468 -1.010456 1.999860 -1.457942 -0.527045 * p-type ANO's (max 7 functions can be used) 8 5 69.07083 16.31631 5.115536 1.821835 0.713452 0.292123 0.121145 0.049631 0.000788 -0.000678 -0.002128 0.004295 0.011496 0.006054 -0.004642 -0.021376 0.045542 -0.010438 0.026815 -0.019109 -0.085740 0.227155 0.599025 0.087676 -0.023670 -0.442491 1.203824 0.053560 0.229915 -0.448901 -0.792860 -1.781172 -1.748119 0.392825 -0.555594 1.273422 0.555181 3.139656 0.359187 0.675672 0.068690 0.839504 -3.126050 0.126706 0.489832 -0.643520 -0.866332 1.578352 * d-type ANO's (max 4 functions can be used) 6 4 4.94 1.98 0.79 0.32 0.13 0.05 0.004947 0.001242 -0.033289 -0.038632 0.021163 0.029549 0.497184 -1.447720 0.228432 -0.852441 0.701245 1.917518 0.554002 -0.056274 -1.563531 -1.379675 0.335849 0.792354 0.938483 0.428678 0.031559 0.052314 0.134316 0.261590 * f-type ANO's (max 3 functions can be used) 4 3 2.37 0.95 0.38 0.15 -0.000633 0.023422 -0.313171 0.268522 -0.976011 -0.650011 0.656988 0.302812 1.383574 0.236174 0.585953 -1.121513 * g-type ANO's (max 3 functions can be used) 2 2 1.14 0.46 0.022612 -0.091817 0.061839 0.071538 a 6 * s-type ANO's (max 7 functions can be used) 13 6 50557.50 7524.786 1694.328 472.8228 151.7108 53.91875 20.65931 8.383976 3.577015 1.547118 0.613013 0.246068 0.099087 -0.000055 0.000012 0.000015 -0.000021 0.000027 -0.000040 -0.000434 0.000093 0.000113 -0.000150 0.000243 -0.000570 -0.002316 0.000499 0.000619 -0.000927 0.001060 -0.001121 -0.009872 0.002130 0.002573 -0.003293 0.006084 -0.015785 -0.035217 0.007730 0.009710 -0.015280 0.015497 -0.012418 -0.104184 0.023564 0.028622 -0.036183 0.084167 -0.282874 -0.241255 0.059522 0.078407 -0.141529 0.129583 -0.019967 -0.383929 0.114336 0.140868 -0.158337 0.535215 -2.125622 -0.308219 0.152281 0.257204 -0.619878 0.140466 6.175862 -0.068528 0.015144 -0.145945 1.629238 -3.383581 -7.110109 -0.000830 -0.377171 -1.280769 0.368621 5.478225 5.217532 -0.000782 -0.544696 0.305096 -2.658179 -4.600523 -2.923407 0.000040 -0.211886 0.939557 1.838912 1.860274 0.936853 * p-type ANO's (max 7 functions can be used) 8 5 83.33316 19.55761 6.080365 2.179317 0.865150 0.361944 0.154740 0.065429 0.001259 -0.001428 -0.003397 -0.008253 0.019686 0.009684 -0.012110 -0.034897 -0.046337 0.016115 0.042925 -0.043938 -0.145801 -0.453318 1.171267 0.135075 -0.171555 -0.714105 -0.845806 -1.580720 0.287774 -0.607195 -0.144719 2.234981 0.519955 0.381931 -0.112436 1.338070 -1.756407 1.226166 0.295700 0.705975 -0.515613 0.104481 -2.187095 0.089427 0.294633 -0.424749 0.589521 1.384334 * d-type ANO's (max 4 functions can be used) 6 4 7.12 2.85 1.14 0.46 0.18 0.07 0.006043 -0.002257 0.042283 0.084316 0.032352 -0.081426 -0.651129 1.356715 0.268056 -0.881600 -0.356793 -1.994430 0.562915 0.189866 1.392676 1.557349 0.294757 0.677395 -1.042108 -0.598329 0.018572 0.016009 -0.047233 -0.184022 * f-type ANO's (max 3 functions can be used) 4 3 3.42 1.37 0.55 0.22 -0.008675 0.057745 -0.432952 -0.317713 0.971363 -0.415984 -0.648192 -0.455924 1.257485 -0.187225 -0.494937 -1.143525 * 6-type ANO's (max 3 functions can be used) 2 2 1.64 0.66 0.220774 -0.770108 0.502049 0.624304 a 7 * s-type ANO's (max 7 functions can be used) 13 7 74761.72 11123.65 2512.606 703.7773 225.4788 79.61581 30.23728 12.26362 5.265086 2.333471 0.901856 0.358336 0.141093 0.000050 0.000011 -0.000013 0.000019 -0.000025 -0.000033 -0.000131 0.000394 0.000087 -0.000100 0.000138 -0.000221 -0.000541 -0.000184 0.002088 0.000463 -0.000542 0.000849 -0.001007 -0.000742 -0.007546 0.008906 0.001978 -0.002261 0.002991 -0.005289 -0.015386 0.002794 0.032081 0.007244 -0.008565 0.014071 -0.015614 -0.004564 -0.178796 0.097424 0.022646 -0.026014 0.033713 -0.071498 -0.267164 -0.118342 0.231729 0.058698 -0.072216 0.135285 -0.145627 0.036575 -2.443853 0.377539 0.114577 -0.133809 0.158603 -0.480543 -2.412452 6.245076 0.318623 0.154472 -0.239453 0.619725 -0.434521 6.610249 -7.144969 0.082577 0.023770 0.077495 -1.372277 3.661473 -7.177798 5.026206 0.003102 -0.365365 1.180491 -0.847886 -5.397434 4.899109 -2.629398 0.000537 -0.539098 -0.051204 2.899050 4.313270 -2.664395 1.257226 0.000084 -0.236162 -1.073742 -1.827273 -1.675101 0.830628 -0.367332 * p-type ANO's (max 7 functions can be used) 8 6 126.6666 29.83739 9.394038 3.405104 1.350000 0.557696 0.232449 0.094264 0.001159 -0.001540 -0.002930 0.006370 0.016787 -0.020603 0.009076 -0.012751 -0.032040 0.044259 0.006963 -0.098569 0.041064 -0.054415 -0.130084 0.359974 0.991038 -1.301735 0.130854 -0.195989 -0.657283 0.966381 -0.980747 2.767153 0.281167 -0.572394 -0.230598 -2.125519 -0.390120 -3.506876 0.379448 -0.120855 1.350351 1.362075 2.015321 3.454804 0.308450 0.679781 -0.465995 0.263671 -2.561992 -2.596861 0.100219 0.302652 -0.472457 -0.727179 1.466303 1.145473 * d-type ANO's (max 4 functions can be used) 6 4 9.88 3.95 1.58 0.63 0.25 0.10 -0.007589 0.006939 0.039283 0.128928 -0.039471 0.138131 -0.692647 1.272238 -0.295252 0.840380 -0.237645 -1.961786 -0.557248 -0.233511 1.334879 1.567147 -0.267442 -0.645342 -1.063286 -0.598965 -0.022549 -0.024803 -0.041841 -0.201487 * f-type ANO's (max 3 functions can be used) 4 3 4.74 1.90 0.76 0.30 -0.015633 0.098551 0.492500 -0.331439 0.940625 0.309226 -0.641922 -0.477682 -1.169423 -0.179149 -0.478952 1.113987 * g-type ANO's (max 3 functions can be used) 2 2 2.28 0.91 -0.101690 0.336555 -0.218289 -0.275608 a 8 * s-type ANO's (max 7 functions can be used) 13 7 105374.9 15679.24 3534.545 987.3652 315.9788 111.6543 42.69945 17.39560 7.438309 3.222862 1.253877 0.495155 0.191665 -0.000046 0.000010 -0.000013 -0.000018 0.000023 0.000026 0.000129 -0.000361 0.000082 -0.000099 -0.000124 0.000201 0.000516 0.000027 -0.001920 0.000438 -0.000538 -0.000819 0.000892 0.000403 0.007865 -0.008206 0.001875 -0.002249 -0.002651 0.005000 0.015059 -0.009599 -0.029725 0.006909 -0.008573 -0.013902 0.013048 -0.003270 0.191970 -0.090452 0.021587 -0.026009 -0.028890 0.068218 0.260354 -0.043431 -0.217402 0.056473 -0.072913 -0.137142 0.114918 -0.135262 2.801105 -0.368720 0.113245 -0.139884 -0.128323 0.512689 2.658107 -6.419555 -0.337277 0.160700 -0.260578 -0.717294 0.423285 -6.650689 6.878289 -0.096808 0.033672 0.072981 1.553181 -3.643658 7.068165 -4.702919 -0.002669 -0.360244 1.285286 0.573748 5.381736 -4.851176 2.483820 -0.001198 -0.547066 -0.224648 -2.684091 -4.301668 2.615665 -1.173045 0.000031 -0.238532 -0.966820 1.772327 1.689285 -0.817695 0.341451 * p-type ANO's (max 7 functions can be used) 8 7 200.0000 46.53337 14.62181 5.313066 2.102525 0.850223 0.337597 0.128892 -0.000897 -0.001170 0.001820 0.002565 -0.007372 -0.026649 -0.013432 -0.007402 -0.009536 0.020119 0.037524 -0.021925 -0.002598 -1.546402 -0.035085 -0.046191 0.082495 0.147452 -0.449390 -1.714852 1.941010 -0.115793 -0.154755 0.422031 0.976999 -0.688819 2.942558 -1.610567 -0.258867 -0.487739 0.587292 -0.989148 2.469487 -2.908694 1.124692 -0.372168 -0.273960 -1.080478 -0.585557 -3.196815 2.131058 -0.671122 -0.336295 0.566424 -0.229096 1.671555 2.537771 -1.198052 0.327161 -0.140077 0.460619 0.823293 -1.142214 -1.112723 0.423892 -0.104336 * d-type ANO's (max 4 functions can be used) 6 6 12.65 5.06 2.02 0.81 0.32 0.13 0.009119 -0.006998 0.018186 -0.132136 0.667008 -1.475098 0.049617 -0.179980 -0.703947 -1.233690 -0.430212 1.972610 0.330495 -0.796089 -0.166310 1.948541 -0.301021 -1.746423 0.551857 0.279497 1.251742 -1.534615 1.079226 1.468037 0.230948 0.624143 -0.998267 0.514617 -1.708159 -1.239308 0.019148 0.044391 -0.094737 0.271449 1.428845 0.762431 * f-type ANO's (max 3 functions can be used) 4 4 6.07 2.43 0.97 0.39 0.024630 0.134170 -0.527960 1.299856 0.330576 0.843333 -0.321989 -1.640751 0.602600 -0.315933 1.208772 1.307868 0.230568 -0.580666 -1.074977 -0.674416 * g-type ANO's (max 3 functions can be used) 2 2 3.11 1.24 0.206885 -0.769523 0.514253 0.608696 a 9 * s-type ANO's (max 7 functions can be used) 13 5 103109.5 15281.01 3441.539 967.0948 314.0353 113.4423 44.64473 18.94287 8.532743 3.919401 1.568157 0.623290 0.240861 -0.000064 0.000015 0.000019 0.000026 -0.000029 -0.000503 0.000117 0.000145 0.000180 -0.000292 -0.002668 0.000621 0.000783 0.001159 -0.001044 -0.011200 0.002616 0.003236 0.003783 -0.007517 -0.039097 0.009306 0.011877 0.018861 -0.012561 -0.112263 0.027721 0.034513 0.037668 -0.102506 -0.247199 0.067355 0.090200 0.171226 -0.058826 -0.368004 0.122466 0.157367 0.124901 -0.835659 -0.290863 0.151291 0.271584 0.828972 0.383816 -0.078165 0.007970 -0.175650 -2.097659 2.923816 -0.003566 -0.371551 -1.330309 0.189516 -5.174471 -0.000828 -0.541431 0.429562 2.177270 4.409498 -0.000099 -0.224182 0.847667 -1.640569 -1.809366 * p-type ANO's (max 7 functions can be used) 8 4 245.3303 56.91901 17.60457 6.274995 2.447030 0.995060 0.403973 0.154810 0.000991 -0.001341 0.001951 -0.003529 0.008313 -0.011638 0.023985 -0.036530 0.040851 -0.056092 0.094178 -0.214649 0.135691 -0.208630 0.546877 -1.030307 0.281048 -0.532629 0.395190 1.592455 0.360529 -0.137046 -1.269725 -0.321087 0.314310 0.598996 0.179966 -1.096566 0.132717 0.375471 0.644577 1.002414 * d-type ANO's (max 4 functions can be used) 6 3 16.01 6.40 2.56 1.02 0.41 0.16 -0.010626 -0.009184 0.009537 -0.055418 -0.211056 -0.748953 -0.354098 -0.776653 -0.050937 -0.545329 0.327502 1.193008 -0.207019 0.595853 -1.026690 -0.020040 0.047261 -0.073271 * f-type ANO's (max 3 functions can be used) 4 2 7.68 3.07 1.23 0.49 0.027929 0.170267 0.352296 0.822597 0.601979 -0.365360 0.204756 -0.556483 * g-type ANO's (max 3 functions can be used) 2 1 3.69 1.48 0.242250 0.484800 a 10 * s-type ANO's (max 7 functions can be used) 13 5 166165.1 23107.52 5060.154 1384.612 436.5126 153.4715 59.38909 24.86197 11.01570 4.965175 1.936503 0.765728 0.295538 -0.000047 0.000011 0.000014 0.000020 0.000020 -0.000401 0.000094 0.000118 0.000145 0.000233 -0.002193 0.000518 0.000664 0.000986 0.000773 -0.009588 0.002266 0.002819 0.003257 0.006368 -0.035074 0.008454 0.010980 0.017425 0.010250 -0.104652 0.026049 0.032457 0.034769 0.092651 -0.237715 0.065296 0.089380 0.168618 0.046375 -0.369603 0.122338 0.155650 0.121079 0.809354 -0.306176 0.158177 0.294009 0.892687 -0.351813 -0.084181 0.006805 -0.205604 -2.266433 -2.760272 -0.003726 -0.384026 -1.358461 0.503499 4.996421 -0.000906 -0.536453 0.538444 1.900048 -4.433914 -0.000097 -0.215301 0.779587 -1.557561 1.881727 * p-type ANO's (max 7 functions can be used) 8 4 234.9450 55.07739 17.38955 6.389537 2.542082 1.033764 0.418788 0.164627 0.001583 0.002212 0.003426 0.007793 0.012576 0.018574 0.036509 0.040782 0.056998 0.081483 0.144993 0.439186 0.168176 0.293860 0.739066 0.773263 0.307218 0.540769 -0.121854 -2.139612 0.359320 -0.095210 -1.203908 1.673826 0.277782 -0.607276 0.637119 -0.078819 0.095940 -0.246871 0.370506 -0.596945 * d-type ANO's (max 4 functions can be used) 6 3 19.76 7.91 3.16 1.26 0.51 0.20 0.011914 0.011580 -0.003903 0.061798 0.234597 0.786085 0.370852 0.759752 -0.040908 0.537473 -0.363052 -1.133020 0.191842 -0.574924 1.028387 0.020017 -0.049291 0.062378 * f-type ANO's (max 3 functions can be used) 4 2 9.49 3.79 1.52 0.61 0.026660 -0.208206 0.387758 -0.797617 0.608593 0.436453 0.149002 0.521925 * g-type ANO's (max 3 functions can be used) 2 1 4.55 1.82 -0.251480 -0.477401 ************************************************************************ ergo-3.8/basis/cc-pV(D+d)Z0000644000175000017500000002170213427502153012037 00000000000000$ Basis = cc-pV(D+d)Z $ $Elements supported $ Al Si P S Cl Ar $ $ REFERENCES $Elements References $-------- ---------- $Al - Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys. 114, 9244 (2001) $******************************************************************************* $ a 13 $ ALUMINUM (12s,8p,2d) -> [4s,3p,2d] $ S-TYPE FUNCTIONS 12 4 0 64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 258.80000000 0.00406847 -0.00074805 0.00000000 60.89000000 0.03068150 -0.00545796 0.00000000 19.14000000 0.12914900 -0.02453710 0.00000000 6.88100000 0.32083100 -0.05821380 0.00000000 2.57400000 0.45381500 -0.09837560 0.00000000 0.95720000 0.27506600 -0.02600640 0.00000000 0.20990000 0.01908070 0.46402000 0.00000000 0.59860000 -0.00312848 0.64887000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.19500000 1.00000000 0.00000000 0.19000000 0.00000000 1.00000000 a 14 $ SILICON (12s,8p,2d) -> [4s,3p,2d] $ S-TYPE FUNCTIONS 12 4 0 78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 315.90000000 0.00392656 -0.00085830 0.00000000 74.42000000 0.02988110 -0.00630328 0.00000000 23.48000000 0.12721200 -0.02882550 0.00000000 8.48800000 0.32094300 -0.06945600 0.00000000 3.21700000 0.45542900 -0.11949300 0.00000000 1.22900000 0.26856300 -0.01995810 0.00000000 0.29640000 0.01883360 0.51026800 0.00000000 0.87680000 -0.00262431 0.60038200 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.80300000 1.00000000 0.00000000 0.27500000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,2d) -> [4s,3p,2d] $ S-TYPE FUNCTIONS 12 4 0 94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 370.50000000 0.00395005 -0.00095983 0.00000000 87.33000000 0.03024920 -0.00711177 0.00000000 27.59000000 0.12955400 -0.03271220 0.00000000 10.00000000 0.32759400 -0.07957840 0.00000000 3.82500000 0.45699200 -0.13501600 0.00000000 1.49400000 0.25308600 -0.00910585 0.00000000 0.39210000 0.01687980 0.53780200 0.00000000 0.11860000 -0.00207093 0.56906600 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.50600000 1.00000000 0.00000000 0.37400000 0.00000000 1.00000000 a 16 $ SULFUR (12s,8p,2d) -> [4s,3p,2d] $ S-TYPE FUNCTIONS 12 4 0 110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 399.70000000 0.00447541 -0.00116251 0.00000000 94.19000000 0.03417080 -0.00865664 0.00000000 29.75000000 0.14425000 -0.03908860 0.00000000 10.77000000 0.35392800 -0.09346250 0.00000000 4.11900000 0.45908500 -0.14799400 0.00000000 1.62500000 0.20638300 0.03019040 0.00000000 0.47260000 0.01021410 0.56157300 0.00000000 0.14070000 -0.00006031 0.53477600 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 2.99400000 1.00000000 0.00000000 0.48100000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,8p,2d) -> [4s,3p,2d] $ S-TYPE FUNCTIONS 12 4 0 127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 417.60000000 0.00525982 -0.00143570 0.00000000 98.33000000 0.03983320 -0.01077960 0.00000000 31.04000000 0.16465500 -0.04700750 0.00000000 11.19000000 0.38732200 -0.11103000 0.00000000 4.24900000 0.45707200 -0.15327500 0.00000000 1.62400000 0.15163600 0.08946090 0.00000000 0.53220000 0.00181615 0.57944400 0.00000000 0.16200000 0.00188296 0.48327200 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 3.65200000 1.00000000 0.00000000 0.60300000 0.00000000 1.00000000 a 18 $ ARGON (12s,8p,2d) -> [4s,3p,2d] $ S-TYPE FUNCTIONS 12 4 0 145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 $ P-TYPE FUNCTIONS 8 3 0 453.70000000 0.00570555 -0.00160655 0.00000000 106.80000000 0.04304600 -0.01217140 0.00000000 33.73000000 0.17659100 -0.05207890 0.00000000 12.13000000 0.40686300 -0.12373700 0.00000000 4.59400000 0.45254900 -0.15161900 0.00000000 1.67800000 0.12280100 0.14242500 0.00000000 0.59090000 -0.00445996 0.58450100 0.00000000 0.18520000 0.00205225 0.43754000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 4.39000000 1.00000000 0.00000000 0.73900000 0.00000000 1.00000000 ergo-3.8/basis/aug-cc-pCVQZ0000755000175000017500000020667013427502153012405 00000000000000$Basis = aug-cc-pCVQZ $Elements supported $H He B C N O F Ne Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $ Polarization and/or diffuse functions $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Ca : K.A. Peterson (to be published) $ ************************************************************************ a 1 $ HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f] $ HYDROGEN Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 7 5 0 82.6400000 0.00200600 0.00000000 0.00000000 0.00000000 0.00000000 12.4100000 0.01534300 0.00000000 0.00000000 0.00000000 0.00000000 2.8240000 0.07557900 0.00000000 0.00000000 0.00000000 0.00000000 0.7977000 0.25687500 1.00000000 0.00000000 0.00000000 0.00000000 0.2581000 0.49736800 0.00000000 1.00000000 0.00000000 0.00000000 0.0898900 0.29613300 0.00000000 0.00000000 1.00000000 0.00000000 0.0236300 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 2.2920000 1.00000000 0.00000000 0.00000000 0.00000000 0.8380000 0.00000000 1.00000000 0.00000000 0.00000000 0.2920000 0.00000000 0.00000000 1.00000000 0.00000000 0.0848000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.0620000 1.00000000 0.00000000 0.00000000 0.6620000 0.00000000 1.00000000 0.00000000 0.1900000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.3970000 1.00000000 0.00000000 0.3600000 0.00000000 1.00000000 a 2 $ HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f] $ HELIUM Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 8 5 0 528.5000000 0.00094000 0.00000000 0.00000000 0.00000000 0.00000000 79.3100000 0.00721400 0.00000000 0.00000000 0.00000000 0.00000000 18.0500000 0.03597500 0.00000000 0.00000000 0.00000000 0.00000000 5.0850000 0.12778200 0.00000000 0.00000000 0.00000000 0.00000000 1.6090000 0.30847000 1.00000000 0.00000000 0.00000000 0.00000000 0.5363000 0.45305200 0.00000000 1.00000000 0.00000000 0.00000000 0.1833000 0.23888400 0.00000000 0.00000000 1.00000000 0.00000000 0.0481900 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 5.9940000 1.00000000 0.00000000 0.00000000 0.00000000 1.7450000 0.00000000 1.00000000 0.00000000 0.00000000 0.5600000 0.00000000 0.00000000 1.00000000 0.00000000 0.1626000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 4.2990000 1.00000000 0.00000000 0.00000000 1.2230000 0.00000000 1.00000000 0.00000000 0.3510000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.6800000 1.00000000 0.00000000 0.6906000 0.00000000 1.00000000 a 5 $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BORON Tight (s,p,d,f) $ BORON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 16 9 0 23870.0000000 0.00008800 -0.00001800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 3575.0000000 0.00068700 -0.00013900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 812.8000000 0.00360000 -0.00072500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 229.7000000 0.01494900 -0.00306300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 74.6900000 0.05143500 -0.01058100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 26.8100000 0.14330200 -0.03136500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 10.3200000 0.30093500 -0.07101200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 4.1780000 0.40352600 -0.13210300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.7270000 0.22534000 -0.12307200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.4704000 0.01540700 0.26181900 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1896000 -0.00395500 0.58666200 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.0739400 0.00112400 0.29049400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 4.8640000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 13.2880000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 36.3040000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.0272100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 8 0 22.2600000 0.00509500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.0580000 0.03320600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.4870000 0.13231400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.5071000 0.33181800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1812000 0.47206300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.0646300 0.25797900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.4890000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 16.3020000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 48.4180000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0187800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 1.1100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4020000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1450000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 6.6400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 24.4620000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0466000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 0.8820000 1.00000000 0.00000000 0.00000000 0.00000000 0.3110000 0.00000000 1.00000000 0.00000000 0.00000000 18.7940000 0.00000000 0.00000000 1.00000000 0.00000000 0.1130000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 0.6730000 1.00000000 0.00000000 0.2730000 0.00000000 1.00000000 a 6 $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ CARBON Tight (s,p,d,f) $ CARBON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 16 9 0 33980.0000000 0.00009100 -0.00001900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 5089.0000000 0.00070400 -0.00015100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1157.0000000 0.00369300 -0.00078500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 326.6000000 0.01536000 -0.00332400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 106.1000000 0.05292900 -0.01151200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 38.1100000 0.14704300 -0.03416000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 14.7500000 0.30563100 -0.07717300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 6.0350000 0.39934500 -0.14149300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 2.5300000 0.21705100 -0.11801900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.7355000 0.01589400 0.27380600 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.2905000 -0.00308400 0.58651000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1111000 0.00097800 0.28543000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 7.2160000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 19.5700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 53.0730000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.0414500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 8 0 34.5100000 0.00537800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 7.9150000 0.03613200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 2.3680000 0.14249300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.8132000 0.34215000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.2890000 0.46386400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1007000 0.25002800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 8.1820000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 24.1860000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 71.4940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0321800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 1.8480000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.6490000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2280000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 8.6560000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 33.2130000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0766000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 1.4190000 1.00000000 0.00000000 0.00000000 0.00000000 0.4850000 0.00000000 1.00000000 0.00000000 0.00000000 24.6940000 0.00000000 0.00000000 1.00000000 0.00000000 0.1870000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 1.0110000 1.00000000 0.00000000 0.4240000 0.00000000 1.00000000 a 7 $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NITROGEN Tight (s,p,d,f) $ NITROGEN Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 16 9 0 45840.0000000 0.00009200 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 6868.0000000 0.00071700 -0.00015900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1563.0000000 0.00374900 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 442.4000000 0.01553200 -0.00347800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 144.3000000 0.05314600 -0.01196600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 52.1800000 0.14678700 -0.03538800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 20.3400000 0.30466300 -0.08007700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 8.3810000 0.39768400 -0.14672200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 3.5290000 0.21764100 -0.11636000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.0540000 0.01696300 0.27991900 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.4118000 -0.00274500 0.58548100 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.1552000 0.00095300 0.28402800 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 9.8620000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 26.6270000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 71.8940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.0546400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 8 0 49.3300000 0.00553300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11.3700000 0.03796200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 3.4350000 0.14902800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.1820000 0.34892200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.4173000 0.45897200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1428000 0.24492300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 11.3200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 33.3490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 98.2450000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0440200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 2.8370000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.9680000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3350000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.8280000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 45.2180000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1110000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 2.0270000 1.00000000 0.00000000 0.00000000 0.00000000 0.6850000 0.00000000 1.00000000 0.00000000 0.00000000 28.3640000 0.00000000 0.00000000 1.00000000 0.00000000 0.2450000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 1.4270000 1.00000000 0.00000000 0.5590000 0.00000000 1.00000000 a 8 $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ OXYGEN Tight (s,p,d,f) $ OXYGEN Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 16 9 0 61420.0000000 0.00009000 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 9199.0000000 0.00069800 -0.00015900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 2091.0000000 0.00366400 -0.00082900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 590.9000000 0.01521800 -0.00350800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 192.3000000 0.05242300 -0.01215600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 69.3200000 0.14592100 -0.03626100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 26.9700000 0.30525800 -0.08299200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 11.1000000 0.39850800 -0.15209000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 4.6820000 0.21698000 -0.11533100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.4280000 0.01759400 0.28897900 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.5547000 -0.00250200 0.58612800 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.2067000 0.00095400 0.27762400 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 12.9740000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 34.9000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 93.8810000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.0695900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 8 0 63.4200000 0.00604400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 14.6600000 0.04179900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 4.4590000 0.16114300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.5310000 0.35673100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.5302000 0.44830900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.1750000 0.24494000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 14.4750000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 42.7300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 126.1400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0534800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 3.7750000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.3000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4440000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.9270000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 57.5440000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1540000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 2.6660000 1.00000000 0.00000000 0.00000000 0.00000000 0.8590000 0.00000000 1.00000000 0.00000000 0.00000000 26.4830000 0.00000000 0.00000000 1.00000000 0.00000000 0.3240000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 1.8460000 1.00000000 0.00000000 0.7140000 0.00000000 1.00000000 a 9 $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ FLUORINE Tight (s,p,d,f) $ FLUORINE Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 16 9 0 74530.0000000 0.00009500 -0.00002200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 11170.0000000 0.00073800 -0.00017200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 2543.0000000 0.00385800 -0.00089100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 721.0000000 0.01592600 -0.00374800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 235.9000000 0.05428900 -0.01286200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 85.6000000 0.14951300 -0.03806100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 33.5500000 0.30825200 -0.08623900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 13.9300000 0.39485300 -0.15586500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 5.9150000 0.21103100 -0.11091400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 1.8430000 0.01715100 0.29876100 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.7124000 -0.00201500 0.58501300 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.00000000 0.2637000 0.00086900 0.27115900 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 0.00000000 16.3190000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 0.00000000 43.7840000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.00000000 117.4720000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 0.00000000 0.0859400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 8 0 80.3900000 0.00634700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 18.6300000 0.04420400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 5.6940000 0.16851400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 1.9530000 0.36156300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.6702000 0.44217800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.00000000 0.2166000 0.24343500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 0.00000000 18.1190000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 0.00000000 53.5050000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.00000000 158.0010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0656800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 5.0140000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.7250000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.5860000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 18.9430000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 72.7980000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2070000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 3.5620000 1.00000000 0.00000000 0.00000000 0.00000000 1.1480000 0.00000000 1.00000000 0.00000000 0.00000000 25.1610000 0.00000000 0.00000000 1.00000000 0.00000000 0.4600000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 2.3760000 1.00000000 0.00000000 0.9240000 0.00000000 1.00000000 a 10 $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NEON Tight (s,p,d) $ NEON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 16 9 0 99920.00000 0.00008600 -0.00002000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14960.00000 0.00066900 -0.00015800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3399.00000000 0.00351800 -0.00082400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 958.90000000 0.01466700 -0.00350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 311.20000000 0.05096200 -0.01223300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.70000000 0.14374400 -0.03701700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.32000000 0.30456200 -0.08611300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.80000000 0.40010500 -0.15838100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.50300000 0.21864400 -0.11428800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.33700000 0.01866400 0.29819100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.90010000 -0.00216700 0.58578400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33010000 0.00095100 0.27246700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.18000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 54.04200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 144.72500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10540000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 8 0 99.68000000 0.00656600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.15000000 0.04597900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.10800000 0.17341900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.44100000 0.36457100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.83390000 0.43818500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.26620000 0.24168000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.22200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 65.62200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 193.78000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08178000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 6.47100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.21300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.74700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 23.61300000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 90.10700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.27300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 4 4 0 4.65700000 1.00000000 0.00000000 0.00000000 0.00000000 1.52400000 0.00000000 1.00000000 0.00000000 0.00000000 28.83000000 0.00000000 0.00000000 1.00000000 0.00000000 0.68900000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 2 2 0 2.98300000 1.00000000 0.00000000 1.22400000 0.00000000 1.00000000 a 13 $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ALUMINUM Tight (3s,3p,3d,2f,1g) $ ALUMINUM Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 20 10 0 419600.00000 0.00002782 -0.00000724 0.00000167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62830.00000 0.00021633 -0.00005617 0.00001296 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14290.00000 0.00113754 -0.00029653 0.00006851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4038.00000000 0.00479635 -0.00124913 0.00028827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1312.00000000 0.01723890 -0.00455101 0.00105276 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 470.50000000 0.05380660 -0.01443930 0.00333878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 181.80000000 0.14132600 -0.04034640 0.00939217 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74.46000000 0.28926800 -0.09226180 0.02160470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.90000000 0.38482500 -0.16451000 0.03958730 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.96000000 0.23285200 -0.14129600 0.03491800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.18000000 0.02933300 0.19536500 -0.05284150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.26500000 -0.00300574 0.57247500 -0.19187800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.96640000 0.00166673 0.37404100 -0.25411500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24470000 -0.00060602 0.02341190 0.27507000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11840000 0.00043136 -0.00905197 0.60474300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05021000 -0.00012292 0.00211174 0.28762900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.72900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.87000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.43700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01830000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 9 0 891.30000000 0.00049175 -0.00008887 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.30000000 0.00415843 -0.00074582 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68.28000000 0.02125380 -0.00387025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.70000000 0.07640580 -0.01393500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.63000000 0.19427700 -0.03668600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.60200000 0.33442800 -0.06277970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.01500000 0.37502600 -0.07896020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.87060000 0.20404100 -0.02885890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29720000 0.02137380 0.23825600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11000000 -0.00202144 0.55136300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03989000 0.00081725 0.35438500 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 4.51400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.03800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 0.08040000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.49400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.83500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 5.63700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.14200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02820000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.15400000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.40100000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.85300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.52500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05820000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.35700000 1.00000000 0.00000000 0.00000000 6.89400000 0.00000000 1.00000000 0.00000000 0.15300000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SILICON Tight (3s,3p,3d,2f,1g) $ SILICON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 20 10 0 513000.00000 0.00002609 -0.00000695 0.00000178 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76820.00000 0.00020290 -0.00005396 0.00001381 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17470.00000 0.00106715 -0.00028472 0.00007300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4935.00000000 0.00450597 -0.00120203 0.00030767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1602.00000000 0.01623590 -0.00438397 0.00112563 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 574.10000000 0.05089130 -0.01397760 0.00358435 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 221.50000000 0.13515500 -0.03935160 0.01017280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90.54000000 0.28129200 -0.09142830 0.02375200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38.74000000 0.38533600 -0.16560900 0.04434830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.95000000 0.24565100 -0.15250500 0.04190410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.45200000 0.03431450 0.16852400 -0.05025040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.87400000 -0.00334884 0.56928400 -0.21657800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00187625 0.39805600 -0.28644800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35990000 -0.00069333 0.02915090 0.26325600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16990000 0.00043831 -0.00848976 0.63490000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07066000 -0.00012262 0.00199603 0.29083200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.16400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 6.18700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.14700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02750000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 9 0 1122.00000000 0.00044814 -0.00009649 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 266.00000000 0.00381639 -0.00081197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 85.92000000 0.01981050 -0.00430087 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.33000000 0.07270170 -0.01575020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.37000000 0.18983900 -0.04295410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.80000000 0.33567200 -0.07525740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.55900000 0.37936500 -0.09714460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.12400000 0.20119300 -0.02275070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.39880000 0.02085150 0.29198800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.15330000 -0.00170258 0.55067000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05728000 0.00075005 0.29761800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.64600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 5.74700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.61200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 0.12000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.30200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.01500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.40100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.88100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.21200000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.54100000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.92500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.30400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08460000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.46100000 1.00000000 0.00000000 0.00000000 8.57700000 0.00000000 1.00000000 0.00000000 0.21200000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ PHOSPHORUS Tight (3s,3p,3d,2f,1g) $ PHOSPHORUS Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 20 10 0 615200.00000 0.00002475 -0.00000672 0.00000185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92120.00000 0.00019247 -0.00005223 0.00001434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20950.00000 0.00101202 -0.00027536 0.00007572 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5920.00000000 0.00427261 -0.00116307 0.00031920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1922.00000000 0.01541610 -0.00424281 0.00116851 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 688.00000000 0.04859760 -0.01361140 0.00374267 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 265.00000000 0.13006000 -0.03851140 0.01068170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.20000000 0.27451400 -0.09066430 0.02526570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.22000000 0.38540200 -0.16658400 0.04792830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.23000000 0.25593400 -0.16144700 0.04770960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.85900000 0.03912370 0.14678100 -0.04665250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.54700000 -0.00368010 0.56668200 -0.23496800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.56400000 0.00208211 0.41643300 -0.31133700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.48880000 -0.00078848 0.03438440 0.25710900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22660000 0.00045405 -0.00780638 0.65365500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09331000 -0.00012664 0.00192259 0.29421200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.83100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.64000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.93500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03540000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 9 0 1367.00000000 0.00042102 -0.00010083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 324.00000000 0.00360985 -0.00085450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.60000000 0.01892170 -0.00457116 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39.37000000 0.07055600 -0.01703270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.26000000 0.18815700 -0.04752040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.05600000 0.33870900 -0.08527860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.13000000 0.38194300 -0.10967600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.39400000 0.19526100 -0.01611810 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.51790000 0.01994160 0.32289300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20320000 -0.00135121 0.54573800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07698000 0.00051714 0.26853800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.52300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.07300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.22300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02720000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 0.16500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.41300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.03600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.41700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.25000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.65400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05940000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.28000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.70300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 14.20700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.16100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.59700000 1.00000000 0.00000000 0.00000000 10.44800000 0.00000000 1.00000000 0.00000000 0.25000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SULFUR Tight (3s,3p,3d,2f,1g) $ SULFUR Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 20 10 0 727800.00000 0.00002360 -0.00000652 0.00000189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 109000.00000 0.00018348 -0.00005066 0.00001469 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24800.00000 0.00096428 -0.00026683 0.00007755 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7014.00000000 0.00406537 -0.00112601 0.00032651 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2278.00000000 0.01469730 -0.00411186 0.00119686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 814.70000000 0.04650810 -0.01324540 0.00384799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 313.40000000 0.12550800 -0.03770040 0.01105390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 127.70000000 0.26843300 -0.08985540 0.02646450 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.48000000 0.38480900 -0.16709800 0.05087710 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.85000000 0.26537200 -0.16935400 0.05300300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.42800000 0.04373260 0.12782400 -0.04255180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.29000000 -0.00378807 0.56486200 -0.25085300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.90900000 0.00218083 0.43176700 -0.33315200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62700000 -0.00083694 0.03893980 0.26379600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28730000 0.00044809 -0.00730260 0.66684900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11720000 -0.00012529 0.00192327 0.28845100 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 17.59900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.18600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.79500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04280000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 9 0 1546.00000000 0.00044118 -0.00011311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 366.40000000 0.00377571 -0.00095858 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 118.40000000 0.01983600 -0.00513471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 44.53000000 0.07420630 -0.01926410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.38000000 0.19732700 -0.05359800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.96500000 0.35185100 -0.09603330 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.54100000 0.37868700 -0.11818300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.59100000 0.17093100 0.00923194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62050000 0.01515870 0.35884100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24200000 0.00006720 0.52581800 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09014000 0.00040549 0.24887200 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.12700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 8.21900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.72600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03170000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 0.20300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.41700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.89300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.31900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07480000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.33500000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.86900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 16.53500000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.00800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.68300000 1.00000000 0.00000000 0.00000000 12.51800000 0.00000000 1.00000000 0.00000000 0.29700000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ CHLORINE Tight (3s,3p,3d,2f,1g) $ CHLORINE Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 20 10 0 834900.00000 0.00002317 -0.00000650 0.00000197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 125000.00000 0.00018015 -0.00005049 0.00001526 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28430.00000 0.00094778 -0.00026611 0.00008061 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8033.00000000 0.00400139 -0.00112499 0.00033996 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2608.00000000 0.01446290 -0.00410497 0.00124551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 933.90000000 0.04565860 -0.01319870 0.00399612 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 360.00000000 0.12324800 -0.03753420 0.01147510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 147.00000000 0.26436900 -0.08972330 0.02755040 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 62.88000000 0.38298900 -0.16767100 0.05329170 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 27.60000000 0.27093400 -0.17476300 0.05712460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.08000000 0.04714040 0.11490900 -0.03952010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.07500000 -0.00371766 0.56361800 -0.26434300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.27800000 0.00219158 0.44160600 -0.34929100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77750000 -0.00084985 0.04266970 0.26967100 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.35270000 0.00042466 -0.00667229 0.67607300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14310000 -0.00012002 0.00190729 0.28467900 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.68900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.88000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.72200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05190000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 9 0 1703.00000000 0.00047404 -0.00012827 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 403.60000000 0.00406412 -0.00109356 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 130.30000000 0.02133550 -0.00583429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.05000000 0.07946110 -0.02192580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.26000000 0.20892700 -0.06013850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.78700000 0.36494500 -0.10692900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.91900000 0.37172500 -0.12245400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.76500000 0.14629200 0.03836190 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.72070000 0.01079060 0.38525600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28390000 0.00117004 0.50726500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10600000 0.00033941 0.22721800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20.78400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.37900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.23200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 0.25400000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.62800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.55100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.25500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.88800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.14900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09520000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.42300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.08900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 19.10700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.95000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 0.82700000 1.00000000 0.00000000 0.00000000 14.78200000 0.00000000 1.00000000 0.00000000 0.37800000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ARGON Tight (3s,3p,3d,2f,1g) $ ARGON Diffuse (1s,1p,1d,1f,1g) $ S-TYPE FUNCTIONS 20 10 0 950600.00000 0.00002275 -0.00000646 0.00000202 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142300.00000 0.00017694 -0.00005023 0.00001569 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32360.00000 0.00093128 -0.00026480 0.00008286 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9145.00000000 0.00392860 -0.00111895 0.00034926 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2970.00000000 0.01420640 -0.00408276 0.00127976 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1064.00000000 0.04481140 -0.01312160 0.00410365 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 410.80000000 0.12100100 -0.03728550 0.01177890 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 168.00000000 0.26057900 -0.08947090 0.02838680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.99000000 0.38136400 -0.16805400 0.05524060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31.67000000 0.27605800 -0.17959400 0.06074920 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.89000000 0.05051790 0.10295300 -0.03620120 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.92900000 -0.00359866 0.56263000 -0.27539800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.67800000 0.00218798 0.45035500 -0.36284500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.94160000 -0.00086236 0.04606070 0.27311800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.42390000 0.00040523 -0.00603691 0.68289900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17140000 -0.00011616 0.00188744 0.28341700 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.02400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.70600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.72000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 15 9 0 1890.00000000 0.00049575 -0.00013886 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 447.80000000 0.00425172 -0.00118870 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 144.60000000 0.02232770 -0.00632553 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54.46000000 0.08308780 -0.02388130 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22.51000000 0.21711000 -0.06492380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.77400000 0.37450700 -0.11544400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.36800000 0.36644500 -0.12365100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.95900000 0.12924500 0.06490550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.82600000 0.00692249 0.40363300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32970000 0.00083615 0.49059200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12420000 -0.00015267 0.20852800 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23.62700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.65400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.80400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04350000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 7 7 0 0.31100000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.76300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.87300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.36400000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 15.01300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.03200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 5 5 0 0.54300000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.32500000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 21.88400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 7.96800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.29400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ G-TYPE FUNCTIONS 3 3 0 1.00700000 1.00000000 0.00000000 0.00000000 17.24300000 0.00000000 1.00000000 0.00000000 0.45900000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/sad-J0000644000175000017500000003346213427502153011235 00000000000000$sad-J $ $ REFERENCE P. F. Provasi, G. A. Aucar and S. P. A. Sauer, J. Chem. Phys. 115, 1324 (2001) $ A. J. Sadlej, Coll. Czech. Chem. Commun. 53,1995 (1988). $ A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991). $ a 1 $ HYDROGEN (10s,4p) -> [6s,4p] $ S-TYPE FUNCTIONS 10 6 0 64369.360000 0.4290D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9735.731200 0.3152D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1472.509000 0.00004345 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 222.713910 0.0003685 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.685014 0.004744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.094788 0.03714 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.158786 0.1561 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.325840 0.2850 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.102741 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.032400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 4 4 0 1.158800 1.00000000 0.00000000 0.00000000 0.00000000 0.325800 0.00000000 1.00000000 0.00000000 0.00000000 0.102700 0.00000000 0.00000000 1.00000000 0.00000000 0.032400 0.00000000 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (14s,5p,4d) -> [9s,5p,4d] $ S-TYPE FUNCTIONS 14 9 0 10559364.0000 0.7243D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1576065.70000 0.5439D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 235239.830000 0.7599D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35111.339000 0.00006578 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5240.635300 0.0008644 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 782.204800 0.007289 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.350830 0.03624 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 50.815942 0.1306 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16.823562 0.3185 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.175776 0.4379 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.418049 0.2150 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.511900 0.01366 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.156590 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.047900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 18.841800 0.009572 0.00000000 0.00000000 0.00000000 0.00000000 4.159240 0.05688 0.00000000 0.00000000 0.00000000 0.00000000 1.206710 0.1904 1.00000000 0.00000000 0.00000000 0.00000000 0.385540 0.3126 0.00000000 1.00000000 0.00000000 0.00000000 0.121940 0.000000 0.00000000 0.00000000 1.00000000 0.00000000 0.038568 0.000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.206710 1.00000000 0.00000000 0.00000000 0.00000000 0.385540 0.00000000 1.00000000 0.00000000 0.00000000 0.121940 0.00000000 0.00000000 1.00000000 0.00000000 0.038658 0.00000000 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (14s,5p,2d) -> [9s,5p,4d] $ S-TYPE FUNCTIONS 14 9 0 15986424.0000 0.64613D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2398773.90000 0.4664D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 359937.660000 0.6681D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 54008.894000 0.00005595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8104.071600 0.0007481 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1216.021500 0.006131 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 277.234280 0.03202 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 76.904023 0.1176 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25.874419 0.2934 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.346767 0.4510 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.579794 0.2422 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.739610 0.01667 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.222617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.067006 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 26.868987 0.01025 0.00000000 0.00000000 0.00000000 0.00000000 5.991227 0.06293 0.00000000 0.00000000 0.00000000 0.00000000 1.750842 0.2029 1.00000000 0.00000000 0.00000000 0.00000000 0.560511 0.3292 0.00000000 1.00000000 0.00000000 0.00000000 0.175948 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.055231 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.750842 1.00000000 0.00000000 0.00000000 0.00000000 0.560511 0.00000000 1.00000000 0.00000000 0.00000000 0.175948 0.00000000 0.00000000 1.00000000 0.00000000 0.055231 0.00000000 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (14s,5p,4d) -> [9s,5p,4d] $ S-TYPE FUNCTIONS 14 9 0 21041985.0000 0.6340D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3157022.00000 0.4746D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 473661.950000 0.6562D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71065.594000 0.00005664 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10662.285000 0.0007370 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1599.709700 0.006210 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 364.725260 0.03108 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 103.651790 0.1157 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.905805 0.3012 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.287469 0.4453 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.756805 0.2421 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.004271 0.01646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.300686 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.090030 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 5 0 34.856463 0.01170 0.00000000 0.00000000 0.00000000 0.00000000 7.843131 0.07193 0.00000000 0.00000000 0.00000000 0.00000000 2.306249 0.2251 1.00000000 0.00000000 0.00000000 0.00000000 0.723164 0.3590 0.00000000 1.00000000 0.00000000 0.00000000 0.214882 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.063850 0.0 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.306200 1.00000000 0.00000000 0.00000000 0.00000000 0.723200 0.00000000 1.00000000 0.00000000 0.00000000 0.214900 0.00000000 0.00000000 1.00000000 0.00000000 0.063900 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (17s,10p,6d) -> [9s,7p,6d] $ S-TYPE FUNCTIONS 17 9 0 255547377.0000 0.1678D-07 -0.4654D-08 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 35889284.00000 0.1332D-06 -0.3655D-07 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5040320.700000 0.2069D-05 -0.5736D-06 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 707866.8100000 0.00001879 -0.5162D-05 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99413.40000000 0.0002739 -0.00007591 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13961.70000000 0.002435 -0.0006702 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3169.90000000 0.01231 -0.003451 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 902.46000000 0.04909 -0.01382 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 297.16000000 0.1509 -0.04600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 108.70200000 0.3319 -0.1127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.15500000 0.4085 -0.2054 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.10800000 0.1856 -0.09117 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.57050000 0.01241 0.5311 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.14270000 -0.001590 0.5853 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.43400000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.15700000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05680000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 7 0 495.04000000 0.003123 -0.0007635 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 117.22000000 0.02425 -0.005903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.50700000 0.1061 -0.02676 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.91000000 0.2830 -0.07236 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.50450000 0.4394 -0.1225 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.24330000 0.3139 -0.07018 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77620000 0.04541 0.2614 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.29190000 0.0 0.0 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10290000 0.0 0.0 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03630000 0.0 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 5.4885000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.0640000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.7762000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.2919000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1029000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0363000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $Elements supported $H C N O S ergo-3.8/basis/cc-pCVTZ0000755000175000017500000012126213427502153011627 00000000000000$Basis = cc-pCVTZ $Elements supported $H He B C N O F Ne Na Mg Al Si P S Cl Ar $ $ REFERENCE $H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: Unofficial set from D. Feller. $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $Elements References $-------- ---------- $ B - Na: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ ************************************************************************ a 1 $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 5 3 0 33.8700000 0.00606800 0.00000000 0.00000000 5.0950000 0.04530800 0.00000000 0.00000000 1.1590000 0.20282200 0.00000000 0.00000000 0.3258000 0.50390300 1.00000000 0.00000000 0.1027000 0.38342100 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 1.4070000 1.00000000 0.00000000 0.3880000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.0570000 1.00000000 a 2 $ HELIUM (6s,2p,1d) -> [3s,2p,1d] $ S-TYPE FUNCTIONS 6 3 0 234.0000000 0.00258700 0.00000000 0.00000000 35.1600000 0.01953300 0.00000000 0.00000000 7.9890000 0.09099800 0.00000000 0.00000000 2.2120000 0.27205000 0.00000000 0.00000000 0.6669000 0.47806500 1.00000000 0.00000000 0.2089000 0.30773700 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 3.0440000 1.00000000 0.00000000 0.7580000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.9650000 1.00000000 a 5 $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ BORON Tight (s,p,d) $ S-TYPE FUNCTIONS 12 6 0 5473.0000000 0.00055500 -0.00011200 0.00000000 0.00000000 0.00000000 0.00000000 820.9000000 0.00429100 -0.00086800 0.00000000 0.00000000 0.00000000 0.00000000 186.8000000 0.02194900 -0.00448400 0.00000000 0.00000000 0.00000000 0.00000000 52.8300000 0.08444100 -0.01768300 0.00000000 0.00000000 0.00000000 0.00000000 17.0800000 0.23855700 -0.05363900 0.00000000 0.00000000 0.00000000 0.00000000 5.9990000 0.43507200 -0.11900500 0.00000000 0.00000000 0.00000000 0.00000000 2.2080000 0.34195500 -0.16582400 0.00000000 0.00000000 0.00000000 0.00000000 0.5879000 0.03685600 0.12010700 1.00000000 0.00000000 0.00000000 0.00000000 0.2415000 -0.00954500 0.59598100 0.00000000 0.00000000 0.00000000 0.00000000 0.0861000 0.00236800 0.41102100 0.00000000 1.00000000 0.00000000 0.00000000 2.9400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 8.3110000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 12.0500000 0.01311800 0.00000000 0.00000000 0.00000000 0.00000000 2.6130000 0.07989600 0.00000000 0.00000000 0.00000000 0.00000000 0.7475000 0.27727500 0.00000000 0.00000000 0.00000000 0.00000000 0.2385000 0.50427000 1.00000000 0.00000000 0.00000000 0.00000000 0.0769800 0.35368000 0.00000000 1.00000000 0.00000000 0.00000000 6.0160000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 22.8910000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 0.6610000 1.00000000 0.00000000 0.00000000 0.1990000 0.00000000 1.00000000 0.00000000 13.0150000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.4900000 1.00000000 a 6 $ CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ CARBON Tight (s,p,d) $ S-TYPE FUNCTIONS 12 6 0 8236.0000000 0.00053100 -0.00011300 0.00000000 0.00000000 0.00000000 0.00000000 1235.0000000 0.00410800 -0.00087800 0.00000000 0.00000000 0.00000000 0.00000000 280.8000000 0.02108700 -0.00454000 0.00000000 0.00000000 0.00000000 0.00000000 79.2700000 0.08185300 -0.01813300 0.00000000 0.00000000 0.00000000 0.00000000 25.5900000 0.23481700 -0.05576000 0.00000000 0.00000000 0.00000000 0.00000000 8.9970000 0.43440100 -0.12689500 0.00000000 0.00000000 0.00000000 0.00000000 3.3190000 0.34612900 -0.17035200 0.00000000 0.00000000 0.00000000 0.00000000 0.9059000 0.03937800 0.14038200 1.00000000 0.00000000 0.00000000 0.00000000 0.3643000 -0.00898300 0.59868400 0.00000000 0.00000000 0.00000000 0.00000000 0.1285000 0.00238500 0.39538900 0.00000000 1.00000000 0.00000000 0.00000000 4.2920000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 11.8760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 18.7100000 0.01403100 0.00000000 0.00000000 0.00000000 0.00000000 4.1330000 0.08686600 0.00000000 0.00000000 0.00000000 0.00000000 1.2000000 0.29021600 0.00000000 0.00000000 0.00000000 0.00000000 0.3827000 0.50100800 1.00000000 0.00000000 0.00000000 0.00000000 0.1209000 0.34340600 0.00000000 1.00000000 0.00000000 0.00000000 8.7780000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 33.1900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.0970000 1.00000000 0.00000000 0.00000000 0.3180000 0.00000000 1.00000000 0.00000000 14.8390000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 0.7610000 1.00000000 a 7 $ NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NITROGEN Tight (s,p,d) $ S-TYPE FUNCTIONS 12 6 0 11420.0000000 0.00052300 -0.00011500 0.00000000 0.00000000 0.00000000 0.00000000 1712.0000000 0.00404500 -0.00089500 0.00000000 0.00000000 0.00000000 0.00000000 389.3000000 0.02077500 -0.00462400 0.00000000 0.00000000 0.00000000 0.00000000 110.0000000 0.08072700 -0.01852800 0.00000000 0.00000000 0.00000000 0.00000000 35.5700000 0.23307400 -0.05733900 0.00000000 0.00000000 0.00000000 0.00000000 12.5400000 0.43350100 -0.13207600 0.00000000 0.00000000 0.00000000 0.00000000 4.6440000 0.34747200 -0.17251000 0.00000000 0.00000000 0.00000000 0.00000000 1.2930000 0.04126200 0.15181400 1.00000000 0.00000000 0.00000000 0.00000000 0.5118000 -0.00850800 0.59994400 0.00000000 0.00000000 0.00000000 0.00000000 0.1787000 0.00238400 0.38746200 0.00000000 1.00000000 0.00000000 0.00000000 5.9520000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 16.2010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 26.6300000 0.01467000 0.00000000 0.00000000 0.00000000 0.00000000 5.9480000 0.09176400 0.00000000 0.00000000 0.00000000 0.00000000 1.7420000 0.29868300 0.00000000 0.00000000 0.00000000 0.00000000 0.5550000 0.49848700 1.00000000 0.00000000 0.00000000 0.00000000 0.1725000 0.33702300 0.00000000 1.00000000 0.00000000 0.00000000 11.8710000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 44.8490000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.6540000 1.00000000 0.00000000 0.00000000 0.4690000 0.00000000 1.00000000 0.00000000 14.2000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.0930000 1.00000000 a 8 $ OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ OXYGEN Tight (s,p,d) $ S-TYPE FUNCTIONS 12 6 0 15330.0000000 0.00050800 -0.00011500 0.00000000 0.00000000 0.00000000 0.00000000 2299.0000000 0.00392900 -0.00089500 0.00000000 0.00000000 0.00000000 0.00000000 522.4000000 0.02024300 -0.00463600 0.00000000 0.00000000 0.00000000 0.00000000 147.3000000 0.07918100 -0.01872400 0.00000000 0.00000000 0.00000000 0.00000000 47.5500000 0.23068700 -0.05846300 0.00000000 0.00000000 0.00000000 0.00000000 16.7600000 0.43311800 -0.13646300 0.00000000 0.00000000 0.00000000 0.00000000 6.2070000 0.35026000 -0.17574000 0.00000000 0.00000000 0.00000000 0.00000000 1.7520000 0.04272800 0.16093400 1.00000000 0.00000000 0.00000000 0.00000000 0.6882000 -0.00815400 0.60341800 0.00000000 0.00000000 0.00000000 0.00000000 0.2384000 0.00238100 0.37876500 0.00000000 1.00000000 0.00000000 0.00000000 7.8450000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 21.0320000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 34.4600000 0.01592800 0.00000000 0.00000000 0.00000000 0.00000000 7.7490000 0.09974000 0.00000000 0.00000000 0.00000000 0.00000000 2.2800000 0.31049200 0.00000000 0.00000000 0.00000000 0.00000000 0.7156000 0.49102600 1.00000000 0.00000000 0.00000000 0.00000000 0.2140000 0.33633700 0.00000000 1.00000000 0.00000000 0.00000000 15.1590000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 57.4370000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.3140000 1.00000000 0.00000000 0.00000000 0.6450000 0.00000000 1.00000000 0.00000000 15.8580000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.4280000 1.00000000 a 9 $ FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ FLUORINE Tight (s,p,d) $ S-TYPE FUNCTIONS 12 6 0 19500.0000000 0.00050700 -0.00011700 0.00000000 0.00000000 0.00000000 0.00000000 2923.0000000 0.00392300 -0.00091200 0.00000000 0.00000000 0.00000000 0.00000000 664.5000000 0.02020000 -0.00471700 0.00000000 0.00000000 0.00000000 0.00000000 187.5000000 0.07901000 -0.01908600 0.00000000 0.00000000 0.00000000 0.00000000 60.6200000 0.23043900 -0.05965500 0.00000000 0.00000000 0.00000000 0.00000000 21.4200000 0.43287200 -0.14001000 0.00000000 0.00000000 0.00000000 0.00000000 7.9500000 0.34996400 -0.17678200 0.00000000 0.00000000 0.00000000 0.00000000 2.2570000 0.04323300 0.17162500 1.00000000 0.00000000 0.00000000 0.00000000 0.8815000 -0.00789200 0.60504300 0.00000000 0.00000000 0.00000000 0.00000000 0.3041000 0.00238400 0.36951200 0.00000000 1.00000000 0.00000000 0.00000000 9.8120000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 25.9430000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 43.8800000 0.01666500 0.00000000 0.00000000 0.00000000 0.00000000 9.9260000 0.10447200 0.00000000 0.00000000 0.00000000 0.00000000 2.9300000 0.31726000 0.00000000 0.00000000 0.00000000 0.00000000 0.9132000 0.48734300 1.00000000 0.00000000 0.00000000 0.00000000 0.2672000 0.33460400 0.00000000 1.00000000 0.00000000 0.00000000 18.7560000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 71.3480000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.1070000 1.00000000 0.00000000 0.00000000 0.8550000 0.00000000 1.00000000 0.00000000 19.1080000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 1.9170000 1.00000000 a 10 $ NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NEON Tight (s,p,d) $ S-TYPE FUNCTIONS 12 6 0 24350.0000000 0.00050200 -0.00011800 0.00000000 0.00000000 0.00000000 0.00000000 3650.0000000 0.00388100 -0.00091500 0.00000000 0.00000000 0.00000000 0.00000000 829.6000000 0.01999700 -0.00473700 0.00000000 0.00000000 0.00000000 0.00000000 234.0000000 0.07841800 -0.01923300 0.00000000 0.00000000 0.00000000 0.00000000 75.6100000 0.22967600 -0.06036900 0.00000000 0.00000000 0.00000000 0.00000000 26.7300000 0.43272200 -0.14250800 0.00000000 0.00000000 0.00000000 0.00000000 9.9270000 0.35064200 -0.17771000 0.00000000 0.00000000 0.00000000 0.00000000 2.8360000 0.04391100 0.17735200 1.00000000 0.00000000 0.00000000 0.00000000 1.1020000 -0.00764500 0.60583600 0.00000000 0.00000000 0.00000000 0.00000000 0.3782000 0.00237500 0.36510900 0.00000000 1.00000000 0.00000000 0.00000000 12.0830000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 31.9470000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 7 5 0 54.7000000 0.01715100 0.00000000 0.00000000 0.00000000 0.00000000 12.4300000 0.10765600 0.00000000 0.00000000 0.00000000 0.00000000 3.6790000 0.32168100 0.00000000 0.00000000 0.00000000 0.00000000 1.1430000 0.48523200 1.00000000 0.00000000 0.00000000 0.00000000 0.3300000 0.33258400 0.00000000 1.00000000 0.00000000 0.00000000 22.8270000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 87.0170000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 4.0140000 1.00000000 0.00000000 0.00000000 1.0960000 0.00000000 1.00000000 0.00000000 23.1680000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 1 1 0 2.5440000 1.00000000 a 11 $ SODIUM (16s,10p,2d,1f) -> [5s,4p,2d,1f] $ SODIUM Tight (s,p,d,f) $ S-TYPE FUNCTIONS 18 7 0 423000.00000 0.00001806 -0.00000441 0.00000066 0.00000000 0.00000000 0.00000000 0.00000000 63340.00000 0.00014043 -0.00003434 0.00000516 0.00000000 0.00000000 0.00000000 0.00000000 14410.00000 0.00073844 -0.00018011 0.00002712 0.00000000 0.00000000 0.00000000 0.00000000 4077.00000000 0.00311182 -0.00076390 0.00011464 0.00000000 0.00000000 0.00000000 0.00000000 1328.00000000 0.01120810 -0.00275248 0.00041512 0.00000000 0.00000000 0.00000000 0.00000000 478.60000000 0.03528280 -0.00886016 0.00132978 0.00000000 0.00000000 0.00000000 0.00000000 186.20000000 0.09598970 -0.02479390 0.00375595 0.00000000 0.00000000 0.00000000 0.00000000 76.92000000 0.21373500 -0.06059950 0.00914025 0.00000000 0.00000000 0.00000000 0.00000000 33.32000000 0.34868800 -0.11644600 0.01798590 0.00000000 0.00000000 0.00000000 0.00000000 15.00000000 0.32456600 -0.16243700 0.02514770 0.00000000 0.00000000 0.00000000 0.00000000 6.86900000 0.11263300 -0.04388910 0.00763522 0.00000000 0.00000000 0.00000000 0.00000000 2.68300000 0.00706797 0.33791700 -0.06145890 0.00000000 0.00000000 0.00000000 0.00000000 1.10900000 0.00059801 0.56134700 -0.11572100 0.00000000 0.00000000 0.00000000 0.00000000 0.45400000 0.00020413 0.24524000 -0.15890600 1.00000000 0.00000000 0.00000000 0.00000000 0.06015000 -0.00000531 0.00406754 0.62640600 0.00000000 0.00000000 0.00000000 0.00000000 0.02382000 0.00000183 -0.00126746 0.47540200 0.00000000 1.00000000 0.00000000 0.00000000 4.18900000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.62600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 243.30000000 0.00224392 -0.00022240 0.00000000 0.00000000 0.00000000 0.00000000 57.39000000 0.01739970 -0.00174277 0.00000000 0.00000000 0.00000000 0.00000000 18.10000000 0.07741250 -0.00775456 0.00000000 0.00000000 0.00000000 0.00000000 6.57500000 0.21910200 -0.02251870 0.00000000 0.00000000 0.00000000 0.00000000 2.52100000 0.37852200 -0.03843300 0.00000000 0.00000000 0.00000000 0.00000000 0.96070000 0.39490200 -0.04501770 0.00000000 0.00000000 0.00000000 0.00000000 0.35120000 0.16042400 -0.01921320 0.00000000 0.00000000 0.00000000 0.00000000 0.09827000 0.00233311 0.18269700 0.00000000 0.00000000 0.00000000 0.00000000 0.03734000 0.00199536 0.55789700 1.00000000 0.00000000 0.00000000 0.00000000 0.01500000 -0.00077734 0.37302200 0.00000000 1.00000000 0.00000000 0.00000000 1.56900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.51200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.13670000 1.00000000 0.00000000 0.00000000 0.00000000 0.06360000 0.00000000 1.00000000 0.00000000 0.00000000 5.40400000 0.00000000 0.00000000 1.00000000 0.00000000 1.53000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.13970000 1.00000000 0.00000000 3.46500000 0.00000000 1.00000000 a 12 $ MAGNESIUM (15s,10p,2d,1f) -> [5s,4p,2d,1f] $ MAGNESIUM Tight (s,p,d,f) $ S-TYPE FUNCTIONS 17 7 0 164900.00000 0.00007299 -0.00001842 0.00000355 0.00000000 0.00000000 0.00000000 0.00000000 24710.00000 0.00056665 -0.00014350 0.00002764 0.00000000 0.00000000 0.00000000 0.00000000 5628.00000000 0.00296269 -0.00074871 0.00014440 0.00000000 0.00000000 0.00000000 0.00000000 1596.00000000 0.01229620 -0.00314407 0.00060574 0.00000000 0.00000000 0.00000000 0.00000000 521.00000000 0.04273240 -0.01104810 0.00213527 0.00000000 0.00000000 0.00000000 0.00000000 188.00000000 0.12301300 -0.03360580 0.00649934 0.00000000 0.00000000 0.00000000 0.00000000 73.01000000 0.27483200 -0.08259460 0.01614460 0.00000000 0.00000000 0.00000000 0.00000000 29.90000000 0.40181800 -0.15931400 0.03157660 0.00000000 0.00000000 0.00000000 0.00000000 12.54000000 0.26469700 -0.15288800 0.03163740 0.00000000 0.00000000 0.00000000 0.00000000 4.30600000 0.03326120 0.19084900 -0.04391400 0.00000000 0.00000000 0.00000000 0.00000000 1.82600000 -0.00441335 0.57996400 -0.15109300 0.00000000 0.00000000 0.00000000 0.00000000 0.74170000 0.00206024 0.37202900 -0.21766800 0.00000000 0.00000000 0.00000000 0.00000000 0.14570000 -0.00083847 0.02116910 0.25980700 1.00000000 0.00000000 0.00000000 0.00000000 0.07612000 0.00070820 -0.01193440 0.54724500 0.00000000 0.00000000 0.00000000 0.00000000 0.03310000 -0.00020060 0.00277329 0.32591000 0.00000000 1.00000000 0.00000000 0.00000000 17.51600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.87000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 6 0 316.90000000 0.00207532 -0.00032973 0.00000000 0.00000000 0.00000000 0.00000000 74.86000000 0.01628690 -0.00258754 0.00000000 0.00000000 0.00000000 0.00000000 23.72000000 0.07386970 -0.01191200 0.00000000 0.00000000 0.00000000 0.00000000 8.66900000 0.21429700 -0.03502270 0.00000000 0.00000000 0.00000000 0.00000000 3.36300000 0.38215400 -0.06399680 0.00000000 0.00000000 0.00000000 0.00000000 1.31000000 0.39817800 -0.07044360 0.00000000 0.00000000 0.00000000 0.00000000 0.49110000 0.15287800 -0.03758360 0.00000000 0.00000000 0.00000000 0.00000000 0.23640000 -0.00437540 0.17704300 0.00000000 0.00000000 0.00000000 0.00000000 0.08733000 0.00629582 0.56670700 1.00000000 0.00000000 0.00000000 0.00000000 0.03237000 -0.00156769 0.39614300 0.00000000 1.00000000 0.00000000 0.00000000 20.29700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 5.10500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.12600000 1.00000000 0.00000000 0.00000000 0.00000000 0.29400000 0.00000000 1.00000000 0.00000000 0.00000000 7.02900000 0.00000000 0.00000000 1.00000000 0.00000000 2.12100000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.25200000 1.00000000 0.00000000 4.53000000 0.00000000 1.00000000 a 13 $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ALUMINUM Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 205500.00000 0.00006788 -0.00001764 0.00000407 0.00000000 0.00000000 0.00000000 0.00000000 30780.00000 0.00052715 -0.00013720 0.00003166 0.00000000 0.00000000 0.00000000 0.00000000 7006.00000000 0.00276203 -0.00071891 0.00016612 0.00000000 0.00000000 0.00000000 0.00000000 1985.00000000 0.01147280 -0.00301146 0.00069499 0.00000000 0.00000000 0.00000000 0.00000000 649.10000000 0.03981880 -0.01060140 0.00245511 0.00000000 0.00000000 0.00000000 0.00000000 235.00000000 0.11504000 -0.03213450 0.00744598 0.00000000 0.00000000 0.00000000 0.00000000 91.62000000 0.26088700 -0.08031560 0.01882530 0.00000000 0.00000000 0.00000000 0.00000000 37.67000000 0.39638600 -0.15679400 0.03727720 0.00000000 0.00000000 0.00000000 0.00000000 15.91000000 0.28459700 -0.16837600 0.04194960 0.00000000 0.00000000 0.00000000 0.00000000 5.85000000 0.04445830 0.12687900 -0.03543750 0.00000000 0.00000000 0.00000000 0.00000000 2.54200000 -0.00489838 0.56149400 -0.17513200 0.00000000 0.00000000 0.00000000 0.00000000 1.05700000 0.00261253 0.43661300 -0.27620300 0.00000000 0.00000000 0.00000000 0.00000000 0.29310000 -0.00108915 0.03572930 0.10872900 1.00000000 0.00000000 0.00000000 0.00000000 0.14550000 0.00072207 -0.01145630 0.65280900 0.00000000 0.00000000 0.00000000 0.00000000 0.05650000 -0.00017849 0.00220201 0.39458700 0.00000000 1.00000000 0.00000000 0.00000000 7.48800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 1.27200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 444.40000000 0.00162786 -0.00028634 0.00000000 0.00000000 0.00000000 0.00000000 105.10000000 0.01306870 -0.00242308 0.00000000 0.00000000 0.00000000 0.00000000 33.47000000 0.06123410 -0.01086580 0.00000000 0.00000000 0.00000000 0.00000000 12.33000000 0.18787000 -0.03643070 0.00000000 0.00000000 0.00000000 0.00000000 4.86900000 0.36045200 -0.06410740 0.00000000 0.00000000 0.00000000 0.00000000 1.96100000 0.40845400 -0.09722390 0.00000000 0.00000000 0.00000000 0.00000000 0.78340000 0.18864000 0.01474370 1.00000000 0.00000000 0.00000000 0.00000000 0.18880000 0.00976514 0.50344800 0.00000000 0.00000000 0.00000000 0.00000000 0.05557000 -0.00115057 0.59798400 0.00000000 1.00000000 0.00000000 0.00000000 2.20200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 5.54800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.10900000 1.00000000 0.00000000 0.00000000 0.00000000 0.33300000 0.00000000 1.00000000 0.00000000 0.00000000 2.63400000 0.00000000 0.00000000 1.00000000 0.00000000 8.64600000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.24400000 1.00000000 0.00000000 5.68600000 0.00000000 1.00000000 a 14 $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SILICON Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 254900.00000 0.00006251 -0.00001664 0.00000426 0.00000000 0.00000000 0.00000000 0.00000000 38190.00000 0.00048555 -0.00012931 0.00003311 0.00000000 0.00000000 0.00000000 0.00000000 8690.00000000 0.00254516 -0.00067883 0.00017401 0.00000000 0.00000000 0.00000000 0.00000000 2462.00000000 0.01058660 -0.00284117 0.00072757 0.00000000 0.00000000 0.00000000 0.00000000 804.80000000 0.03687870 -0.01005510 0.00258333 0.00000000 0.00000000 0.00000000 0.00000000 291.30000000 0.10747900 -0.03057740 0.00786354 0.00000000 0.00000000 0.00000000 0.00000000 113.60000000 0.24793600 -0.07772560 0.02021550 0.00000000 0.00000000 0.00000000 0.00000000 46.75000000 0.39092700 -0.15423600 0.04073200 0.00000000 0.00000000 0.00000000 0.00000000 19.82000000 0.30202600 -0.18036800 0.04993580 0.00000000 0.00000000 0.00000000 0.00000000 7.70800000 0.05592360 0.07982180 -0.02493960 0.00000000 0.00000000 0.00000000 0.00000000 3.34000000 -0.00402406 0.54744100 -0.19035000 0.00000000 0.00000000 0.00000000 0.00000000 1.40200000 0.00258030 0.48011900 -0.31835000 0.00000000 0.00000000 0.00000000 0.00000000 0.43870000 -0.00103821 0.04748460 0.09480360 1.00000000 0.00000000 0.00000000 0.00000000 0.20700000 0.00060793 -0.01069960 0.68118000 0.00000000 0.00000000 0.00000000 0.00000000 0.07944000 -0.00015402 0.00219871 0.39567200 0.00000000 1.00000000 0.00000000 0.00000000 9.16400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 1.62100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 481.50000000 0.00192045 -0.00040522 0.00000000 0.00000000 0.00000000 0.00000000 113.90000000 0.01535520 -0.00335896 0.00000000 0.00000000 0.00000000 0.00000000 36.23000000 0.07139910 -0.01528600 0.00000000 0.00000000 0.00000000 0.00000000 13.34000000 0.21305200 -0.04892180 0.00000000 0.00000000 0.00000000 0.00000000 5.25200000 0.39035400 -0.08550080 0.00000000 0.00000000 0.00000000 0.00000000 2.12000000 0.39372100 -0.11213700 0.00000000 0.00000000 0.00000000 0.00000000 0.85610000 0.13256500 0.06182740 1.00000000 0.00000000 0.00000000 0.00000000 0.25280000 0.00395630 0.55191900 0.00000000 0.00000000 0.00000000 0.00000000 0.07889000 0.00033162 0.52349200 0.00000000 1.00000000 0.00000000 0.00000000 6.45800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.51700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.15900000 1.00000000 0.00000000 0.00000000 0.00000000 0.48100000 0.00000000 1.00000000 0.00000000 0.00000000 10.67100000 0.00000000 0.00000000 1.00000000 0.00000000 3.30800000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.33600000 1.00000000 0.00000000 7.00100000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ PHOSPHORUS Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 312400.00000 0.00005770 -0.00001567 0.00000431 0.00000000 0.00000000 0.00000000 0.00000000 46800.00000 0.00044830 -0.00012172 0.00003342 0.00000000 0.00000000 0.00000000 0.00000000 10650.00000 0.00234939 -0.00063967 0.00017589 0.00000000 0.00000000 0.00000000 0.00000000 3018.00000000 0.00978265 -0.00267426 0.00073434 0.00000000 0.00000000 0.00000000 0.00000000 986.80000000 0.03414670 -0.00949831 0.00261775 0.00000000 0.00000000 0.00000000 0.00000000 357.40000000 0.10020400 -0.02893490 0.00797852 0.00000000 0.00000000 0.00000000 0.00000000 139.60000000 0.23437200 -0.07451210 0.02079400 0.00000000 0.00000000 0.00000000 0.00000000 57.63000000 0.38243400 -0.14993800 0.04244460 0.00000000 0.00000000 0.00000000 0.00000000 24.60000000 0.31808800 -0.18946700 0.05634360 0.00000000 0.00000000 0.00000000 0.00000000 10.12000000 0.07077880 0.03632700 -0.01273580 0.00000000 0.00000000 0.00000000 0.00000000 4.28300000 -0.00181799 0.52881600 -0.19649500 0.00000000 0.00000000 0.00000000 0.00000000 1.80500000 0.00216180 0.51911500 -0.35355500 0.00000000 0.00000000 0.00000000 0.00000000 0.61580000 -0.00083474 0.06055470 0.07414070 1.00000000 0.00000000 0.00000000 0.00000000 0.27820000 0.00043230 -0.00925695 0.70091200 0.00000000 0.00000000 0.00000000 0.00000000 0.10550000 -0.00011425 0.00210372 0.40473900 0.00000000 1.00000000 0.00000000 0.00000000 10.97800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.00600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 504.90000000 0.00233728 -0.00055524 0.00000000 0.00000000 0.00000000 0.00000000 119.40000000 0.01854100 -0.00445913 0.00000000 0.00000000 0.00000000 0.00000000 37.96000000 0.08496930 -0.02063500 0.00000000 0.00000000 0.00000000 0.00000000 13.95000000 0.24461500 -0.06176940 0.00000000 0.00000000 0.00000000 0.00000000 5.45700000 0.42276600 -0.10892400 0.00000000 0.00000000 0.00000000 0.00000000 2.17700000 0.36843900 -0.10559900 0.00000000 0.00000000 0.00000000 0.00000000 0.80100000 0.07727340 0.15348300 1.00000000 0.00000000 0.00000000 0.00000000 0.28770000 -0.00379005 0.57698100 0.00000000 0.00000000 0.00000000 0.00000000 0.09714000 0.00159939 0.42243900 0.00000000 1.00000000 0.00000000 0.00000000 7.08400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.70100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.21600000 1.00000000 0.00000000 0.00000000 0.00000000 0.65200000 0.00000000 1.00000000 0.00000000 0.00000000 12.89100000 0.00000000 0.00000000 1.00000000 0.00000000 4.05600000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.45200000 1.00000000 0.00000000 8.46200000 0.00000000 1.00000000 a 16 $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SULFUR Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 374100.00000 0.00005421 -0.00001498 0.00000435 0.00000000 0.00000000 0.00000000 0.00000000 56050.00000 0.00042085 -0.00011620 0.00003371 0.00000000 0.00000000 0.00000000 0.00000000 12760.00000 0.00220698 -0.00061158 0.00017767 0.00000000 0.00000000 0.00000000 0.00000000 3615.00000000 0.00919258 -0.00255370 0.00074112 0.00000000 0.00000000 0.00000000 0.00000000 1183.00000000 0.03211230 -0.00908708 0.00264591 0.00000000 0.00000000 0.00000000 0.00000000 428.80000000 0.09466830 -0.02770450 0.00807487 0.00000000 0.00000000 0.00000000 0.00000000 167.80000000 0.22363000 -0.07200200 0.02122760 0.00000000 0.00000000 0.00000000 0.00000000 69.47000000 0.37439300 -0.14643900 0.04383230 0.00000000 0.00000000 0.00000000 0.00000000 29.84000000 0.32910800 -0.19515000 0.06127160 0.00000000 0.00000000 0.00000000 0.00000000 12.72000000 0.08470380 0.00819193 -0.00361510 0.00000000 0.00000000 0.00000000 0.00000000 5.24400000 0.00044085 0.51660100 -0.20451000 0.00000000 0.00000000 0.00000000 0.00000000 2.21900000 0.00164827 0.54217800 -0.38187100 0.00000000 0.00000000 0.00000000 0.00000000 0.77670000 -0.00062233 0.06884300 0.08268440 1.00000000 0.00000000 0.00000000 0.00000000 0.34900000 0.00030131 -0.00918072 0.71414700 0.00000000 0.00000000 0.00000000 0.00000000 0.13220000 -0.00008413 0.00226832 0.39379100 0.00000000 1.00000000 0.00000000 0.00000000 12.92800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.41300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 574.40000000 0.00242264 -0.00062010 0.00000000 0.00000000 0.00000000 0.00000000 135.80000000 0.01927960 -0.00493882 0.00000000 0.00000000 0.00000000 0.00000000 43.19000000 0.08854010 -0.02326470 0.00000000 0.00000000 0.00000000 0.00000000 15.87000000 0.25465400 -0.06851950 0.00000000 0.00000000 0.00000000 0.00000000 6.20800000 0.43398400 -0.12389600 0.00000000 0.00000000 0.00000000 0.00000000 2.48300000 0.35495300 -0.09694990 0.00000000 0.00000000 0.00000000 0.00000000 0.86880000 0.06189410 0.22821500 1.00000000 0.00000000 0.00000000 0.00000000 0.32290000 -0.00502977 0.56939400 0.00000000 0.00000000 0.00000000 0.00000000 0.10980000 0.00209813 0.36630200 0.00000000 1.00000000 0.00000000 0.00000000 8.11400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.10600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.26900000 1.00000000 0.00000000 0.00000000 0.00000000 0.81900000 0.00000000 1.00000000 0.00000000 0.00000000 15.25400000 0.00000000 0.00000000 1.00000000 0.00000000 4.84500000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.55700000 1.00000000 0.00000000 10.05200000 0.00000000 1.00000000 a 17 $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ CHLORINE Tight (s,p,d,f) $ S-TYPE FUNCTIONS 17 7 0 456100.00000 0.00004930 -0.00001383 0.00000419 0.00000000 0.00000000 0.00000000 0.00000000 68330.00000 0.00038303 -0.00010728 0.00003244 0.00000000 0.00000000 0.00000000 0.00000000 15550.00000 0.00200854 -0.00056508 0.00017111 0.00000000 0.00000000 0.00000000 0.00000000 4405.00000000 0.00838558 -0.00236135 0.00071418 0.00000000 0.00000000 0.00000000 0.00000000 1439.00000000 0.02947030 -0.00845886 0.00256705 0.00000000 0.00000000 0.00000000 0.00000000 520.40000000 0.08783250 -0.02596380 0.00788552 0.00000000 0.00000000 0.00000000 0.00000000 203.10000000 0.21147300 -0.06863620 0.02108670 0.00000000 0.00000000 0.00000000 0.00000000 83.96000000 0.36536400 -0.14187400 0.04422640 0.00000000 0.00000000 0.00000000 0.00000000 36.20000000 0.34088400 -0.19931900 0.06516700 0.00000000 0.00000000 0.00000000 0.00000000 15.83000000 0.10213300 -0.01956620 0.00603012 0.00000000 0.00000000 0.00000000 0.00000000 6.33400000 0.00311675 0.49974100 -0.20649500 0.00000000 0.00000000 0.00000000 0.00000000 2.69400000 0.00105751 0.56373600 -0.40587100 0.00000000 0.00000000 0.00000000 0.00000000 0.97680000 -0.00037800 0.07903250 0.07595580 1.00000000 0.00000000 0.00000000 0.00000000 0.43130000 0.00015614 -0.00835091 0.72566100 0.00000000 0.00000000 0.00000000 0.00000000 0.16250000 -0.00005141 0.00232456 0.39442300 0.00000000 1.00000000 0.00000000 0.00000000 15.06400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 2.87400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 663.30000000 0.00240448 -0.00065215 0.00000000 0.00000000 0.00000000 0.00000000 156.80000000 0.01921480 -0.00519445 0.00000000 0.00000000 0.00000000 0.00000000 49.98000000 0.08850970 -0.02469380 0.00000000 0.00000000 0.00000000 0.00000000 18.42000000 0.25602000 -0.07281670 0.00000000 0.00000000 0.00000000 0.00000000 7.24000000 0.43692700 -0.13403000 0.00000000 0.00000000 0.00000000 0.00000000 2.92200000 0.35033400 -0.09477420 0.00000000 0.00000000 0.00000000 0.00000000 1.02200000 0.05854950 0.26228900 1.00000000 0.00000000 0.00000000 0.00000000 0.38180000 -0.00458423 0.56466700 0.00000000 0.00000000 0.00000000 0.00000000 0.13010000 0.00226970 0.34125000 0.00000000 1.00000000 0.00000000 0.00000000 9.48000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.66800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.04600000 1.00000000 0.00000000 0.00000000 0.00000000 0.34400000 0.00000000 1.00000000 0.00000000 0.00000000 17.95700000 0.00000000 0.00000000 1.00000000 0.00000000 5.76000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.70600000 1.00000000 0.00000000 11.77900000 0.00000000 1.00000000 a 18 $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ARGON Tight (2s,2p,2d,1f) $ S-TYPE FUNCTIONS 17 7 0 545000.00000 0.00004558 -0.00001296 0.00000405 0.00000000 0.00000000 0.00000000 0.00000000 81640.00000 0.00035411 -0.00010043 0.00003137 0.00000000 0.00000000 0.00000000 0.00000000 18580.00000 0.00185797 -0.00052958 0.00016565 0.00000000 0.00000000 0.00000000 0.00000000 5261.00000000 0.00776851 -0.00221396 0.00069166 0.00000000 0.00000000 0.00000000 0.00000000 1717.00000000 0.02742320 -0.00796845 0.00249790 0.00000000 0.00000000 0.00000000 0.00000000 619.90000000 0.08238360 -0.02458030 0.00771074 0.00000000 0.00000000 0.00000000 0.00000000 241.60000000 0.20123000 -0.06577980 0.02087140 0.00000000 0.00000000 0.00000000 0.00000000 99.79000000 0.35678100 -0.13794200 0.04439650 0.00000000 0.00000000 0.00000000 0.00000000 43.15000000 0.34956300 -0.20163000 0.06802240 0.00000000 0.00000000 0.00000000 0.00000000 19.14000000 0.11826600 -0.04128340 0.01413500 0.00000000 0.00000000 0.00000000 0.00000000 7.48800000 0.00560190 0.48468000 -0.20748900 0.00000000 0.00000000 0.00000000 0.00000000 3.20500000 0.00048347 0.57922400 -0.42504500 0.00000000 0.00000000 0.00000000 0.00000000 1.19600000 -0.00014809 0.08790830 0.07048550 1.00000000 0.00000000 0.00000000 0.00000000 0.52040000 0.00002920 -0.00727553 0.73362700 0.00000000 0.00000000 0.00000000 0.00000000 0.19540000 -0.00002316 0.00232884 0.39600500 0.00000000 1.00000000 0.00000000 0.00000000 17.36200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 3.37800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 11 6 0 761.80000000 0.00236976 -0.00066721 0.00000000 0.00000000 0.00000000 0.00000000 180.20000000 0.01901990 -0.00532717 0.00000000 0.00000000 0.00000000 0.00000000 57.50000000 0.08808070 -0.02554940 0.00000000 0.00000000 0.00000000 0.00000000 21.24000000 0.25637700 -0.07571970 0.00000000 0.00000000 0.00000000 0.00000000 8.38800000 0.43871100 -0.14113300 0.00000000 0.00000000 0.00000000 0.00000000 3.41600000 0.34756900 -0.09327680 0.00000000 0.00000000 0.00000000 0.00000000 1.20600000 0.05667400 0.28287200 1.00000000 0.00000000 0.00000000 0.00000000 0.45230000 -0.00523882 0.56245000 0.00000000 0.00000000 0.00000000 0.00000000 0.15450000 0.00164376 0.32505900 0.00000000 1.00000000 0.00000000 0.00000000 11.01900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 4.30700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.41000000 1.00000000 0.00000000 0.00000000 0.00000000 1.25400000 0.00000000 1.00000000 0.00000000 0.00000000 20.70600000 0.00000000 0.00000000 1.00000000 0.00000000 6.68100000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.89000000 1.00000000 0.00000000 13.67400000 0.00000000 1.00000000 ergo-3.8/basis/aug-cc-pCVTZ0000755000175000017500000012767213427502153012414 00000000000000$Basis = aug-cc-pCVTZ $Elements supported $H He B C N O F Ne Al Si P S Cl Ar $ $ REFERENCE $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ $ POLARIZATION AND/OR DIFFUSE FUNCTIONS $ Polarization and/or diffuse functions $Elements References $-------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and $ D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). $Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) $Ca : K.A. Peterson (to be published) $ ************************************************************************ a 1 $ HYDROGEN (5s,2p,1d) -> [3s,2p,1d] $ HYDROGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 6 4 0 33.8700000 0.00606800 0.00000000 0.00000000 0.00000000 5.0950000 0.04530800 0.00000000 0.00000000 0.00000000 1.1590000 0.20282200 0.00000000 0.00000000 0.00000000 0.3258000 0.50390300 1.00000000 0.00000000 0.00000000 0.1027000 0.38342100 0.00000000 1.00000000 0.00000000 0.0252600 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 1.4070000 1.00000000 0.00000000 0.00000000 0.3880000 0.00000000 1.00000000 0.00000000 0.1020000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.0570000 1.00000000 0.00000000 0.2470000 0.00000000 1.00000000 a 2 $ HELIUM (6s,2p,1d) -> [3s,2p,1d] $ HELIUM Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 7 4 0 234.0000000 0.00258700 0.00000000 0.00000000 0.00000000 35.1600000 0.01953300 0.00000000 0.00000000 0.00000000 7.9890000 0.09099800 0.00000000 0.00000000 0.00000000 2.2120000 0.27205000 0.00000000 0.00000000 0.00000000 0.6669000 0.47806500 1.00000000 0.00000000 0.00000000 0.2089000 0.30773700 0.00000000 1.00000000 0.00000000 0.0513800 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 3.0440000 1.00000000 0.00000000 0.00000000 0.7580000 0.00000000 1.00000000 0.00000000 0.1993000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.9650000 1.00000000 0.00000000 0.4592000 0.00000000 1.00000000 a 5 $ BORON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ BORON Tight (s,p,d) $ BORON Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 13 7 0 5473.0000000 0.00055500 -0.00011200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 820.9000000 0.00429100 -0.00086800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 186.8000000 0.02194900 -0.00448400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 52.8300000 0.08444100 -0.01768300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 17.0800000 0.23855700 -0.05363900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 5.9990000 0.43507200 -0.11900500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.2080000 0.34195500 -0.16582400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.5879000 0.03685600 0.12010700 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.2415000 -0.00954500 0.59598100 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0861000 0.00236800 0.41102100 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 2.9400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 8.3110000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0291400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 8 6 0 12.0500000 0.01311800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.6130000 0.07989600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.7475000 0.27727500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2385000 0.50427000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0769800 0.35368000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 6.0160000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 22.8910000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0209600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 0.6610000 1.00000000 0.00000000 0.00000000 0.00000000 0.1990000 0.00000000 1.00000000 0.00000000 0.00000000 13.0150000 0.00000000 0.00000000 1.00000000 0.00000000 0.0604000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.4900000 1.00000000 0.00000000 0.1630000 0.00000000 1.00000000 a 6 $ CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ CARBON Tight (s,p,d) $ CARBON Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 13 7 0 8236.0000000 0.00053100 -0.00011300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1235.0000000 0.00410800 -0.00087800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 280.8000000 0.02108700 -0.00454000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 79.2700000 0.08185300 -0.01813300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 25.5900000 0.23481700 -0.05576000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 8.9970000 0.43440100 -0.12689500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 3.3190000 0.34612900 -0.17035200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.9059000 0.03937800 0.14038200 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.3643000 -0.00898300 0.59868400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1285000 0.00238500 0.39538900 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 4.2920000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 11.8760000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0440200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 8 6 0 18.7100000 0.01403100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.1330000 0.08686600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.2000000 0.29021600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3827000 0.50100800 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1209000 0.34340600 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 8.7780000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 33.1900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0356900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.0970000 1.00000000 0.00000000 0.00000000 0.00000000 0.3180000 0.00000000 1.00000000 0.00000000 0.00000000 14.8390000 0.00000000 0.00000000 1.00000000 0.00000000 0.1000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.7610000 1.00000000 0.00000000 0.2680000 0.00000000 1.00000000 a 7 $ NITROGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NITROGEN Tight (s,p,d) $ NITROGEN Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 13 7 0 11420.0000000 0.00052300 -0.00011500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1712.0000000 0.00404500 -0.00089500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 389.3000000 0.02077500 -0.00462400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 110.0000000 0.08072700 -0.01852800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 35.5700000 0.23307400 -0.05733900 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 12.5400000 0.43350100 -0.13207600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 4.6440000 0.34747200 -0.17251000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.2930000 0.04126200 0.15181400 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.5118000 -0.00850800 0.59994400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.1787000 0.00238400 0.38746200 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 5.9520000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 16.2010000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0576000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 8 6 0 26.6300000 0.01467000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.9480000 0.09176400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.7420000 0.29868300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.5550000 0.49848700 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1725000 0.33702300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.8710000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 44.8490000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0491000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 1.6540000 1.00000000 0.00000000 0.00000000 0.00000000 0.4690000 0.00000000 1.00000000 0.00000000 0.00000000 14.2000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1510000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.0930000 1.00000000 0.00000000 0.3640000 0.00000000 1.00000000 a 8 $ OXYGEN (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ OXYGEN Tight (s,p,d) $ OXYGEN Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 13 7 0 15330.0000000 0.00050800 -0.00011500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2299.0000000 0.00392900 -0.00089500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 522.4000000 0.02024300 -0.00463600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 147.3000000 0.07918100 -0.01872400 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 47.5500000 0.23068700 -0.05846300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 16.7600000 0.43311800 -0.13646300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 6.2070000 0.35026000 -0.17574000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.7520000 0.04272800 0.16093400 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.6882000 -0.00815400 0.60341800 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.2384000 0.00238100 0.37876500 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 7.8450000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 21.0320000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0737600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 8 6 0 34.4600000 0.01592800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.7490000 0.09974000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2800000 0.31049200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.7156000 0.49102600 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2140000 0.33633700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 15.1590000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 57.4370000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0597400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 2.3140000 1.00000000 0.00000000 0.00000000 0.00000000 0.6450000 0.00000000 1.00000000 0.00000000 0.00000000 15.8580000 0.00000000 0.00000000 1.00000000 0.00000000 0.2140000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.4280000 1.00000000 0.00000000 0.5000000 0.00000000 1.00000000 a 9 $ FLUORINE (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ FLUORINE Tight (s,p,d) $ FLUORINE Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 13 7 0 19500.0000000 0.00050700 -0.00011700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2923.0000000 0.00392300 -0.00091200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 664.5000000 0.02020000 -0.00471700 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 187.5000000 0.07901000 -0.01908600 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 60.6200000 0.23043900 -0.05965500 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 21.4200000 0.43287200 -0.14001000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 7.9500000 0.34996400 -0.17678200 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 2.2570000 0.04323300 0.17162500 1.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.8815000 -0.00789200 0.60504300 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.3041000 0.00238400 0.36951200 0.00000000 1.00000000 0.00000000 0.00000000 0.0000000 9.8120000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0000000 25.9430000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.0915800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 $ P-TYPE FUNCTIONS 8 6 0 43.8800000 0.01666500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.9260000 0.10447200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.9300000 0.31726000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.9132000 0.48734300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2672000 0.33460400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 18.7560000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 71.3480000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0736100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 3.1070000 1.00000000 0.00000000 0.00000000 0.00000000 0.8550000 0.00000000 1.00000000 0.00000000 0.00000000 19.1080000 0.00000000 0.00000000 1.00000000 0.00000000 0.2920000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.9170000 1.00000000 0.00000000 0.7240000 0.00000000 1.00000000 a 10 $ NEON (10s,5p,2d,1f) -> [4s,3p,2d,1f] $ NEON Tight (s,p,d) $ NEON Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 13 7 0 24350.00000 0.00050200 -0.00011800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3650.00000000 0.00388100 -0.00091500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 829.60000000 0.01999700 -0.00473700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 234.00000000 0.07841800 -0.01923300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.61000000 0.22967600 -0.06036900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.73000000 0.43272200 -0.14250800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.92700000 0.35064200 -0.17771000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.83600000 0.04391100 0.17735200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.10200000 -0.00764500 0.60583600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.37820000 0.00237500 0.36510900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.08300000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 31.94700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11330000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 6 0 54.70000000 0.01715100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.43000000 0.10765600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.67900000 0.32168100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.14300000 0.48523200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33000000 0.33258400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 22.82700000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 87.01700000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09175000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 4 4 0 4.01400000 1.00000000 0.00000000 0.00000000 0.00000000 1.09600000 0.00000000 1.00000000 0.00000000 0.00000000 23.16800000 0.00000000 0.00000000 1.00000000 0.00000000 0.38600000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 2.54400000 1.00000000 0.00000000 1.08400000 0.00000000 1.00000000 a 13 $ ALUMINUM (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ALUMINUM Tight (2s,2p,2d,1f) $ ALUMINUM Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 18 8 0 205500.00000 0.00006788 -0.00001764 0.00000407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 30780.00000 0.00052715 -0.00013720 0.00003166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7006.00000000 0.00276203 -0.00071891 0.00016612 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1985.00000000 0.01147280 -0.00301146 0.00069499 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 649.10000000 0.03981880 -0.01060140 0.00245511 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 235.00000000 0.11504000 -0.03213450 0.00744598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 91.62000000 0.26088700 -0.08031560 0.01882530 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.67000000 0.39638600 -0.15679400 0.03727720 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.91000000 0.28459700 -0.16837600 0.04194960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.85000000 0.04445830 0.12687900 -0.03543750 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.54200000 -0.00489838 0.56149400 -0.17513200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.05700000 0.00261253 0.43661300 -0.27620300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29310000 -0.00108915 0.03572930 0.10872900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14550000 0.00072207 -0.01145630 0.65280900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05650000 -0.00017849 0.00220201 0.39458700 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.48800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.27200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02210000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 7 0 444.40000000 0.00162786 -0.00028634 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 105.10000000 0.01306870 -0.00242308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.47000000 0.06123410 -0.01086580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.33000000 0.18787000 -0.03643070 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.86900000 0.36045200 -0.06410740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.96100000 0.40845400 -0.09722390 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.78340000 0.18864000 0.01474370 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18880000 0.00976514 0.50344800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05557000 -0.00115057 0.59798400 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.20200000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.54800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01460000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 0.10900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33300000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.63400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 8.64600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03560000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.24400000 1.00000000 0.00000000 0.00000000 5.68600000 0.00000000 1.00000000 0.00000000 0.85800000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SILICON Tight (2s,2p,2d,1f) $ SILICON Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 18 8 0 254900.00000 0.00006251 -0.00001664 0.00000426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38190.00000 0.00048555 -0.00012931 0.00003311 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8690.00000000 0.00254516 -0.00067883 0.00017401 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2462.00000000 0.01058660 -0.00284117 0.00072757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 804.80000000 0.03687870 -0.01005510 0.00258333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 291.30000000 0.10747900 -0.03057740 0.00786354 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 113.60000000 0.24793600 -0.07772560 0.02021550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46.75000000 0.39092700 -0.15423600 0.04073200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.82000000 0.30202600 -0.18036800 0.04993580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.70800000 0.05592360 0.07982180 -0.02493960 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.34000000 -0.00402406 0.54744100 -0.19035000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.40200000 0.00258030 0.48011900 -0.31835000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.43870000 -0.00103821 0.04748460 0.09480360 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20700000 0.00060793 -0.01069960 0.68118000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07944000 -0.00015402 0.00219871 0.39567200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.16400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.62100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 7 0 481.50000000 0.00192045 -0.00040522 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 113.90000000 0.01535520 -0.00335896 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.23000000 0.07139910 -0.01528600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.34000000 0.21305200 -0.04892180 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.25200000 0.39035400 -0.08550080 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.12000000 0.39372100 -0.11213700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.85610000 0.13256500 0.06182740 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25280000 0.00395630 0.55191900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07889000 0.00033162 0.52349200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 6.45800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.51700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02370000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 0.15900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.48100000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.67100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.30800000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05560000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.33600000 1.00000000 0.00000000 0.00000000 7.00100000 0.00000000 1.00000000 0.00000000 0.12500000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ PHOSPHORUS Tight (2s,2p,2d,1f) $ PHOSPHORUS Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 18 8 0 312400.00000 0.00005770 -0.00001567 0.00000431 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 46800.00000 0.00044830 -0.00012172 0.00003342 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10650.00000 0.00234939 -0.00063967 0.00017589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3018.00000000 0.00978265 -0.00267426 0.00073434 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 986.80000000 0.03414670 -0.00949831 0.00261775 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 357.40000000 0.10020400 -0.02893490 0.00797852 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 139.60000000 0.23437200 -0.07451210 0.02079400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57.63000000 0.38243400 -0.14993800 0.04244460 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 24.60000000 0.31808800 -0.18946700 0.05634360 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10.12000000 0.07077880 0.03632700 -0.01273580 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.28300000 -0.00181799 0.52881600 -0.19649500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.80500000 0.00216180 0.51911500 -0.35355500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.61580000 -0.00083474 0.06055470 0.07414070 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27820000 0.00043230 -0.00925695 0.70091200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10550000 -0.00011425 0.00210372 0.40473900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 10.97800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.00600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04090000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 7 0 504.90000000 0.00233728 -0.00055524 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.40000000 0.01854100 -0.00445913 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 37.96000000 0.08496930 -0.02063500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13.95000000 0.24461500 -0.06176940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.45700000 0.42276600 -0.10892400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.17700000 0.36843900 -0.10559900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.80100000 0.07727340 0.15348300 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.28770000 -0.00379005 0.57698100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09714000 0.00159939 0.42243900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 7.08400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.70100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03070000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 0.21600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.65200000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.89100000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.05600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07750000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.45200000 1.00000000 0.00000000 0.00000000 8.46200000 0.00000000 1.00000000 0.00000000 0.16500000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ SULFUR Tight (2s,2p,2d,1f) $ SULFUR Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 18 8 0 374100.00000 0.00005421 -0.00001498 0.00000435 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56050.00000 0.00042085 -0.00011620 0.00003371 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12760.00000 0.00220698 -0.00061158 0.00017767 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3615.00000000 0.00919258 -0.00255370 0.00074112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1183.00000000 0.03211230 -0.00908708 0.00264591 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 428.80000000 0.09466830 -0.02770450 0.00807487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 167.80000000 0.22363000 -0.07200200 0.02122760 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69.47000000 0.37439300 -0.14643900 0.04383230 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.84000000 0.32910800 -0.19515000 0.06127160 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12.72000000 0.08470380 0.00819193 -0.00361510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.24400000 0.00044085 0.51660100 -0.20451000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.21900000 0.00164827 0.54217800 -0.38187100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.77670000 -0.00062233 0.06884300 0.08268440 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.34900000 0.00030131 -0.00918072 0.71414700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13220000 -0.00008413 0.00226832 0.39379100 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 12.92800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.41300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04970000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 7 0 574.40000000 0.00242264 -0.00062010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 135.80000000 0.01927960 -0.00493882 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.19000000 0.08854010 -0.02326470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.87000000 0.25465400 -0.06851950 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.20800000 0.43398400 -0.12389600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.48300000 0.35495300 -0.09694990 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.86880000 0.06189410 0.22821500 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32290000 -0.00502977 0.56939400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10980000 0.00209813 0.36630200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 8.11400000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.10600000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03510000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 0.26900000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.81900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 15.25400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.84500000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10100000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.55700000 1.00000000 0.00000000 0.00000000 10.05200000 0.00000000 1.00000000 0.00000000 0.21800000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ CHLORINE Tight (s,p,d,f) $ CHLORINE Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 18 8 0 456100.00000 0.00004930 -0.00001383 0.00000419 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 68330.00000 0.00038303 -0.00010728 0.00003244 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15550.00000 0.00200854 -0.00056508 0.00017111 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4405.00000000 0.00838558 -0.00236135 0.00071418 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1439.00000000 0.02947030 -0.00845886 0.00256705 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 520.40000000 0.08783250 -0.02596380 0.00788552 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 203.10000000 0.21147300 -0.06863620 0.02108670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.96000000 0.36536400 -0.14187400 0.04422640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.20000000 0.34088400 -0.19931900 0.06516700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.83000000 0.10213300 -0.01956620 0.00603012 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6.33400000 0.00311675 0.49974100 -0.20649500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.69400000 0.00105751 0.56373600 -0.40587100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.97680000 -0.00037800 0.07903250 0.07595580 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.43130000 0.00015614 -0.00835091 0.72566100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16250000 -0.00005141 0.00232456 0.39442300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 15.06400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 2.87400000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05910000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 7 0 663.30000000 0.00240448 -0.00065215 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 156.80000000 0.01921480 -0.00519445 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 49.98000000 0.08850970 -0.02469380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.42000000 0.25602000 -0.07281670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.24000000 0.43692700 -0.13403000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.92200000 0.35033400 -0.09477420 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.02200000 0.05854950 0.26228900 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.38180000 -0.00458423 0.56466700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13010000 0.00226970 0.34125000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 9.48000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.66800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04190000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 1.04600000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.34400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 17.95700000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 5.76000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13500000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.70600000 1.00000000 0.00000000 0.00000000 11.77900000 0.00000000 1.00000000 0.00000000 0.31200000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (15s,9p,2d,1f) -> [5s,4p,2d,1f] $ ARGON Tight (2s,2p,2d,1f) $ ARGON Diffuse (1s,1p,1d,1f) $ S-TYPE FUNCTIONS 18 8 0 545000.00000 0.00004558 -0.00001296 0.00000405 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81640.00000 0.00035411 -0.00010043 0.00003137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18580.00000 0.00185797 -0.00052958 0.00016565 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5261.00000000 0.00776851 -0.00221396 0.00069166 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1717.00000000 0.02742320 -0.00796845 0.00249790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 619.90000000 0.08238360 -0.02458030 0.00771074 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 241.60000000 0.20123000 -0.06577980 0.02087140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 99.79000000 0.35678100 -0.13794200 0.04439650 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.15000000 0.34956300 -0.20163000 0.06802240 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.14000000 0.11826600 -0.04128340 0.01413500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.48800000 0.00560190 0.48468000 -0.20748900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.20500000 0.00048347 0.57922400 -0.42504500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.19600000 -0.00014809 0.08790830 0.07048550 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.52040000 0.00002920 -0.00727553 0.73362700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19540000 -0.00002316 0.00232884 0.39600500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 17.36200000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 3.37800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06850000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 7 0 761.80000000 0.00236976 -0.00066721 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 180.20000000 0.01901990 -0.00532717 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57.50000000 0.08808070 -0.02554940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21.24000000 0.25637700 -0.07571970 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.38800000 0.43871100 -0.14113300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.41600000 0.34756900 -0.09327680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.20600000 0.05667400 0.28287200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.45230000 -0.00523882 0.56245000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.15450000 0.00164376 0.32505900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 11.01900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 4.30700000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04870000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 5 5 0 0.41000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.25400000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 20.70600000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 6.68100000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.16900000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 3 3 0 0.89000000 1.00000000 0.00000000 0.00000000 13.67400000 0.00000000 1.00000000 0.00000000 0.40600000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/aug-cc-pV(D+d)Z0000644000175000017500000003053413427502153012614 00000000000000$ Basis=aug-cc-pV(D+d)Z $ $ Supported Elements $ Al Si P S Cl Ar $ $ REFERENCES $ Elements References $ -------- ---------- $ Al - Ar: T. H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 2944 (2001). $ $ Polarization and/or diffuse functions $ Elements References $ -------- --------- $ Al- Ar: T.H. Dunning, Jr., K.A. Peterson and A.K. Wilson, $ J. Chem. Phys., 114, 9244 (2001) $ ************************************************************************ a 13 $ ALUMINUM (12s,8p,2d) -> [4s,3p,2d] $ ALUMINUM Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 64150.00000 0.00029025 -0.00007580 0.00001751 0.00000000 0.00000000 9617.00000000 0.00225064 -0.00058179 0.00013421 0.00000000 0.00000000 2189.00000000 0.01164590 -0.00308113 0.00071244 0.00000000 0.00000000 620.50000000 0.04673770 -0.01231120 0.00284330 0.00000000 0.00000000 202.70000000 0.14629900 -0.04197810 0.00976842 0.00000000 0.00000000 73.15000000 0.33028300 -0.10337100 0.02418500 0.00000000 0.00000000 28.55000000 0.41586100 -0.19630800 0.04749930 0.00000000 0.00000000 11.77000000 0.18925300 -0.08300020 0.02036210 0.00000000 0.00000000 3.30000000 0.01158890 0.54104000 -0.15878800 0.00000000 0.00000000 1.17300000 -0.00128385 0.57879600 -0.31169400 0.00000000 0.00000000 0.17520000 0.00042588 0.02881470 0.62014700 0.00000000 0.00000000 0.06473000 -0.00019928 -0.00953795 0.52094300 1.00000000 0.00000000 0.02310000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 258.80000000 0.00406847 -0.00074805 0.00000000 0.00000000 60.89000000 0.03068150 -0.00545796 0.00000000 0.00000000 19.14000000 0.12914900 -0.02453710 0.00000000 0.00000000 6.88100000 0.32083100 -0.05821380 0.00000000 0.00000000 2.57400000 0.45381500 -0.09837560 0.00000000 0.00000000 0.95720000 0.27506600 -0.02600640 0.00000000 0.00000000 0.20990000 0.01908070 0.46402000 0.00000000 0.00000000 0.05986000 -0.00312848 0.64887000 1.00000000 0.00000000 0.01530000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.19500000 1.00000000 0.00000000 0.00000000 0.19000000 0.00000000 1.00000000 0.00000000 0.55200000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (12s,8p,2d) -> [4s,3p,2d] $ SILICON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 78860.00000 0.00027044 -0.00007232 0.00001851 0.00000000 0.00000000 11820.00000 0.00209717 -0.00055512 0.00014224 0.00000000 0.00000000 2692.00000000 0.01085060 -0.00293805 0.00075219 0.00000000 0.00000000 763.40000000 0.04367540 -0.01176870 0.00302279 0.00000000 0.00000000 249.60000000 0.13765300 -0.04029070 0.01036770 0.00000000 0.00000000 90.28000000 0.31664400 -0.10060900 0.02625630 0.00000000 0.00000000 35.29000000 0.41858100 -0.19652800 0.05239890 0.00000000 0.00000000 14.51000000 0.21021200 -0.10238200 0.02909590 0.00000000 0.00000000 4.05300000 0.01449520 0.52719000 -0.17800300 0.00000000 0.00000000 1.48200000 -0.00203590 0.59325100 -0.34687400 0.00000000 0.00000000 0.25170000 0.00062419 0.03326520 0.62302000 0.00000000 0.00000000 0.09243000 -0.00028287 -0.00973662 0.53771200 1.00000000 0.00000000 0.03320000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 315.90000000 0.00392656 -0.00085830 0.00000000 0.00000000 74.42000000 0.02988110 -0.00630328 0.00000000 0.00000000 23.48000000 0.12721200 -0.02882550 0.00000000 0.00000000 8.48800000 0.32094300 -0.06945600 0.00000000 0.00000000 3.21700000 0.45542900 -0.11949300 0.00000000 0.00000000 1.22900000 0.26856300 -0.01995810 0.00000000 0.00000000 0.29640000 0.01883360 0.51026800 0.00000000 0.00000000 0.08768000 -0.00262431 0.60038200 1.00000000 0.00000000 0.02500000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 1.80300000 1.00000000 0.00000000 0.00000000 0.27500000 0.00000000 1.00000000 0.00000000 0.84000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (12s,8p,2d) -> [4s,3p,2d] $ PHOSPHORUS Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 94840.00000 0.00025551 -0.00006969 0.00001912 0.00000000 0.00000000 14220.00000 0.00198193 -0.00053527 0.00014722 0.00000000 0.00000000 3236.00000000 0.01027600 -0.00283709 0.00077791 0.00000000 0.00000000 917.10000000 0.04148230 -0.01139830 0.00314546 0.00000000 0.00000000 299.50000000 0.13198400 -0.03929290 0.01082000 0.00000000 0.00000000 108.10000000 0.30866200 -0.09963640 0.02799570 0.00000000 0.00000000 42.18000000 0.42064700 -0.19798300 0.05639780 0.00000000 0.00000000 17.28000000 0.22287800 -0.11486000 0.03581900 0.00000000 0.00000000 4.85800000 0.01640350 0.51859500 -0.19338700 0.00000000 0.00000000 1.81800000 -0.00254255 0.60184700 -0.37209700 0.00000000 0.00000000 0.33720000 0.00074805 0.03686120 0.62424600 0.00000000 0.00000000 0.12320000 -0.00033096 -0.00970759 0.55172100 1.00000000 0.00000000 0.04170000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 370.50000000 0.00395005 -0.00095983 0.00000000 0.00000000 87.33000000 0.03024920 -0.00711177 0.00000000 0.00000000 27.59000000 0.12955400 -0.03271220 0.00000000 0.00000000 10.00000000 0.32759400 -0.07957840 0.00000000 0.00000000 3.82500000 0.45699200 -0.13501600 0.00000000 0.00000000 1.49400000 0.25308600 -0.00910585 0.00000000 0.00000000 0.39210000 0.01687980 0.53780200 0.00000000 0.00000000 0.11860000 -0.00207093 0.56906600 1.00000000 0.00000000 0.03430000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.50600000 1.00000000 0.00000000 0.00000000 0.37400000 0.00000000 1.00000000 0.00000000 0.11600000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (12s,8p,2d) -> [4s,3p,2d] $ SULFUR Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 110800.00000 0.00024764 -0.00006870 0.00001991 0.00000000 0.00000000 16610.00000 0.00192026 -0.00052768 0.00015348 0.00000000 0.00000000 3781.00000000 0.00996192 -0.00279671 0.00080950 0.00000000 0.00000000 1071.00000000 0.04029750 -0.01126510 0.00328974 0.00000000 0.00000000 349.80000000 0.12860400 -0.03888340 0.01129670 0.00000000 0.00000000 126.30000000 0.30348000 -0.09950250 0.02963850 0.00000000 0.00000000 49.26000000 0.42143200 -0.19974000 0.05998510 0.00000000 0.00000000 20.16000000 0.23078100 -0.12336000 0.04132480 0.00000000 0.00000000 5.72000000 0.01789710 0.51319400 -0.20747400 0.00000000 0.00000000 2.18200000 -0.00297516 0.60712000 -0.39288900 0.00000000 0.00000000 0.43270000 0.00084952 0.03967530 0.63284000 0.00000000 0.00000000 0.15700000 -0.00036794 -0.00946864 0.55692400 1.00000000 0.00000000 0.05070000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 399.70000000 0.00447541 -0.00116251 0.00000000 0.00000000 94.19000000 0.03417080 -0.00865664 0.00000000 0.00000000 29.75000000 0.14425000 -0.03908860 0.00000000 0.00000000 10.77000000 0.35392800 -0.09346250 0.00000000 0.00000000 4.11900000 0.45908500 -0.14799400 0.00000000 0.00000000 1.62500000 0.20638300 0.03019040 0.00000000 0.00000000 0.47260000 0.01021410 0.56157300 0.00000000 0.00000000 0.14070000 -0.00006031 0.53477600 1.00000000 0.00000000 0.03990000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 2.99400000 1.00000000 0.00000000 0.00000000 0.48100000 0.00000000 1.00000000 0.00000000 0.15500000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (12s,8p,2d) -> [4s,3p,2d] $ CHLORINE Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 127900.00000 0.00024115 -0.00006789 0.00002050 0.00000000 0.00000000 19170.00000 0.00187095 -0.00052184 0.00015830 0.00000000 0.00000000 4363.00000000 0.00970827 -0.00276513 0.00083364 0.00000000 0.00000000 1236.00000000 0.03931530 -0.01115370 0.00339880 0.00000000 0.00000000 403.60000000 0.12593200 -0.03859190 0.01167380 0.00000000 0.00000000 145.70000000 0.29934100 -0.09948480 0.03096220 0.00000000 0.00000000 56.81000000 0.42188600 -0.20139200 0.06295330 0.00000000 0.00000000 23.23000000 0.23720100 -0.13031300 0.04602570 0.00000000 0.00000000 6.64400000 0.01915310 0.50944300 -0.21931200 0.00000000 0.00000000 2.57500000 -0.00334792 0.61072500 -0.40877300 0.00000000 0.00000000 0.53710000 0.00092988 0.04215490 0.63846500 0.00000000 0.00000000 0.19380000 -0.00039638 -0.00923427 0.56236200 1.00000000 0.00000000 0.06080000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 417.60000000 0.00525982 -0.00143570 0.00000000 0.00000000 98.33000000 0.03983320 -0.01077960 0.00000000 0.00000000 31.04000000 0.16465500 -0.04700750 0.00000000 0.00000000 11.19000000 0.38732200 -0.11103000 0.00000000 0.00000000 4.24900000 0.45707200 -0.15327500 0.00000000 0.00000000 1.62400000 0.15163600 0.08946090 0.00000000 0.00000000 0.53220000 0.00181615 0.57944400 0.00000000 0.00000000 0.16200000 0.00188296 0.48327200 1.00000000 0.00000000 0.04660000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 3.65200000 1.00000000 0.00000000 0.00000000 0.60300000 0.00000000 1.00000000 0.00000000 0.19800000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (12s,8p,2d) -> [4s,3p,2d] $ ARGON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 13 5 0 145700.00000 0.00023670 -0.00006749 0.00002105 0.00000000 0.00000000 21840.00000 0.00183523 -0.00051852 0.00016257 0.00000000 0.00000000 4972.00000000 0.00952860 -0.00274825 0.00085546 0.00000000 0.00000000 1408.00000000 0.03862830 -0.01110070 0.00349745 0.00000000 0.00000000 459.70000000 0.12408100 -0.03848200 0.01201560 0.00000000 0.00000000 165.90000000 0.29647100 -0.09975990 0.03213680 0.00000000 0.00000000 64.69000000 0.42206800 -0.20308800 0.06552790 0.00000000 0.00000000 26.44000000 0.24171100 -0.13560800 0.04993700 0.00000000 0.00000000 7.62800000 0.02005090 0.50719500 -0.22976900 0.00000000 0.00000000 2.99600000 -0.00361000 0.61289800 -0.42100600 0.00000000 0.00000000 0.65040000 0.00097561 0.04429680 0.64233100 0.00000000 0.00000000 0.23370000 -0.00041132 -0.00899278 0.56754000 1.00000000 0.00000000 0.07090000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 453.70000000 0.00570555 -0.00160655 0.00000000 0.00000000 106.80000000 0.04304600 -0.01217140 0.00000000 0.00000000 33.73000000 0.17659100 -0.05207890 0.00000000 0.00000000 12.13000000 0.40686300 -0.12373700 0.00000000 0.00000000 4.59400000 0.45254900 -0.15161900 0.00000000 0.00000000 1.67800000 0.12280100 0.14242500 0.00000000 0.00000000 0.59090000 -0.00445996 0.58450100 0.00000000 0.00000000 0.18520000 0.00205225 0.43754000 1.00000000 0.00000000 0.05330000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 3 3 0 4.39000000 1.00000000 0.00000000 0.00000000 0.73900000 0.00000000 1.00000000 0.00000000 0.23800000 0.00000000 0.00000000 1.00000000 ergo-3.8/basis/STO-1G0000755000175000017500000001144213427502153011206 00000000000000$Basis = STO-1G $Elements supported $ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu $ Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Rh Rh Pd Ag Cd $ $ This file was created by keeping the middle exponent from the STO-3G basis set. $ A 1 $ HYDROGEN (3S) -> [1S] $ S-TYPE FUNCTIONS 1 1 0 0.6239137 1.0 A 2 $ HELIUM (3S) -> [1S] $ S-TYPE FUNCTIONS 1 1 0 1.1589230 1.0 A 3 $ LITHIUM (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 2.9362007 1.00000000 0.00000000 0.1478601 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.1478601 1.0 A 4 $ BERYLLIUM (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 5.4951153 1.00000000 0.00000000 0.3055389 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.3055389 1.0 A 5 $ BORON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 8.8873622 1.00000000 0.00000000 0.5198205 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.5198205 1.0 A 6 $ CARBON (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 13.0450960 1.00000000 0.00000000 0.6834831 0.00000000 1.0 $ P-TYPE FUNCTIONS 1 1 0 0.6834831 1.0 A 7 $ NITROGEN (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 18.0523120 1.00000000 0.00000000 0.8784966 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 0.8784966 1.0 A 8 $ OXYGEN (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 23.8088610 1.00000000 0.00000000 1.1695961 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.1695961 1.0 A 9 $ FLUORINE (6S,3P) -> [2S,1P] $ S-TYPE FUNCTIONS 2 2 0 30.3608120 1.00000000 0.00000000 1.5022812 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 1 1 0 1.5022812 1.0 A 14 $ SILICON (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 3 3 0 74.2808000 1.00000000 0.00000000 0.00000000 5.3896990 0.00000000 1.00000000 0.00000000 0.4125650 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 5.3896990 1.00000000 0.00000000 0.4125650 0.00000000 1.00000000 A 15 $ PHOSPHORUS (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 3 3 0 85.3133400 1.00000000 0.00000000 0.00000000 6.5141730 0.00000000 1.00000000 0.00000000 0.4863210 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 6.5141730 1.00000000 0.00000000 0.4863210 0.00000000 1.00000000 A 16 $ SULFUR (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 3 3 0 97.1094800 1.00000000 0.00000000 0.00000000 7.7451060 0.00000000 1.00000000 0.00000000 0.5661400 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 7.7451060 1.00000000 0.00000000 0.5661400 0.00000000 1.00000000 A 17 $ CHLORINE (9S,6P) -> [3S,2P] $ S-TYPE FUNCTIONS 3 3 0 109.5358000 1.00000000 0.00000000 0.00000000 9.0535500 0.00000000 1.00000000 0.00000000 0.5940930 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 2 2 0 9.0535500 1.00000000 0.00000000 0.5940930 0.00000000 1.00000000 a 25 $ MANGANESE (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 4 4 0 243.5641365 1.00000000 0.00000000 0.00000000 0.00000000 23.7077192 0.00000000 1.00000000 0.00000000 0.00000000 2.3493436 0.00000000 0.00000000 1.00000000 0.00000000 0.2476347 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 23.7077192 1.00000000 0.00000000 0.00000000 2.3493436 0.00000000 1.00000000 0.00000000 0.2476347 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.6553929 1.0 a 26 $ IRON (12S,9P,3D) -> [4S,3P,1D] $ S-TYPE FUNCTIONS 4 4 0 263.6457916 1.00000000 0.00000000 0.00000000 0.00000000 26.0076824 0.00000000 1.00000000 0.00000000 0.00000000 2.6075863 0.00000000 0.00000000 1.00000000 0.00000000 0.2185279 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 3 3 0 26.0076824 1.00000000 0.00000000 0.00000000 2.6075863 0.00000000 1.00000000 0.00000000 0.2185279 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 1 1 0 1.9558044 1.00000000 ergo-3.8/basis/aug-cc-pCVTZ-CTOCD-uc0000644000175000017500000003435713427502153013645 00000000000000$Basis = aug-cc-pCVTZ-CTOCD-uc $Elements supported $H C N O F $ $ REFERENCE A. Ligabue, S. P. A. Sauer and P. Lazzeretti, J. Chem. Phys. 118, 6830-6845 (2003) $ T. H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) $ R. A. Kendall, T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992). $ D. E. Woon and T. H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). ************************************************************************ a 1 $ HYDROGEN (6s,4p,1d) -> [4s,4p,1d] $ HYDROGEN Diffuse (1s,1p) $ S-TYPE FUNCTIONS 6 4 0 33.8700000 0.006068 0.00000000 0.00000000 0.00000000 5.0950000 0.045308 0.00000000 0.00000000 0.00000000 1.1590000 0.202822 0.00000000 0.00000000 0.00000000 0.3258000 0.503903 1.00000000 0.00000000 0.00000000 0.1027000 0.383421 0.00000000 1.00000000 0.00000000 0.0252600 0.0 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 5 0 18.5020000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.1020000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4070000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3880000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1020000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 2 2 0 1.05700 1.00000000 0.00000000 0.24700 0.00000000 1.00000000 a 6 $ CARBON (11s,10p,5d,1f) -> [5s,10p,5d,1f] $ CARBON Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 8236.0000000 0.000531 -0.000113 0.0 0.0 0.0 1235.0000000 0.004108 -0.000878 0.0 0.0 0.0 280.8000000 0.021087 -0.004540 0.0 0.0 0.0 79.2700000 0.081853 -0.018133 0.0 0.0 0.0 25.5900000 0.234817 -0.055760 0.0 0.0 0.0 8.9970000 0.434401 -0.126895 0.0 0.0 0.0 3.3190000 0.346129 -0.170352 0.0 0.0 0.0 0.9059000 0.039378 0.140382 1.0 0.0 0.0 0.3643000 -0.008983 0.598684 0.0 0.0 0.0 0.1285000 0.002385 0.395389 0.0 1.0 0.0 0.0440200 0.000000 0.0 0.0 0.0 1.0 $ P-TYPE FUNCTIONS 11 11 0 1736.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 383.4000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84.7000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 33.1900000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 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45.03000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.83900000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3.78400000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.0970000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3180000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 0.7610000 1.00000000 0.00000000 0.2680000 0.00000000 1.00000000 a 7 $ NITROGEN (11s,10p,5d,1f) -> [5s,10p,5d,1f] $ NITROGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 11420.000000 0.000523 -0.000115 0.0 0.0 0.0 1712.000000 0.004045 -0.000895 0.0 0.0 0.0 389.300000 0.020775 -0.004624 0.0 0.0 0.0 110.000000 0.080727 -0.018528 0.0 0.0 0.0 35.570000 0.233074 -0.057339 0.0 0.0 0.0 12.540000 0.433501 -0.132076 0.0 0.0 0.0 4.644000 0.347472 -0.172510 0.0 0.0 0.0 1.293000 0.041262 0.151814 1.0 0.0 0.0 0.511800 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0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.7420000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.5550000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.1725000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0491000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 72.55000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14.20000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5.83300000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.6540000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4690000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1510000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.0930000 1.00000000 0.00000000 0.364 0.00000000 1.00000000 a 8 $ OXYGEN (11s,10p,5d,1f) -> [5s,10p,5d,1f] $ OXYGEN Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 15330.00000 0.000508 -0.000115 0.0 0.0 0.0 2299.00000 0.003929 -0.000895 0.0 0.0 0.0 522.40000 0.020243 -0.004636 0.0 0.0 0.0 147.30000 0.079181 -0.018724 0.0 0.0 0.0 47.55000 0.230687 -0.058463 0.0 0.0 0.0 16.76000 0.433118 -0.136463 0.0 0.0 0.0 6.20700 0.350260 -0.175740 0.0 0.0 0.0 1.75200 0.042728 0.160934 1.0 0.0 0.0 0.68820 -0.008154 0.603418 0.0 0.0 0.0 0.23840 0.002381 0.378765 0.0 1.0 0.0 0.07376 0.000000 0.000000 0.0 0.0 1.0 $ P-TYPE FUNCTIONS 11 11 0 3031.00000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 681.5000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 153.2000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 57.4370000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34.4600000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.1590000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.7490000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.2800000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.7156000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0597400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 106.8000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15.85800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8.30200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.3140000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.6450000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2140000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.4280000 1.00000000 0.00000000 0.5000000 0.00000000 1.00000000 a 9 $ FLUORINE (11s,10p,5d,1f) -> [5s,10p,5d,1f] $ FLUORINE Diffuse (1s,1p,1d) $ S-TYPE FUNCTIONS 11 5 0 19500.00000 0.000507 -0.000117 0.0 0.0 0.0 2923.00000 0.003923 -0.000912 0.0 0.0 0.0 664.50000 0.020200 -0.004717 0.0 0.0 0.0 187.50000 0.079010 -0.019086 0.0 0.0 0.0 60.62000 0.230439 -0.059655 0.0 0.0 0.0 21.42000 0.432872 -0.140010 0.0 0.0 0.0 7.95000 0.349964 -0.176782 0.0 0.0 0.0 2.25700 0.043233 0.171625 1.0 0.0 0.0 0.88150 -0.007892 0.605043 0.0 0.0 0.0 0.30410 0.002384 0.369512 0.0 1.0 0.0 0.09158 0.000000 0.000000 0.0 0.0 1.0 $ P-TYPE FUNCTIONS 11 11 0 3791.00000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 857.5000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194.0000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 71.3480000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.8800000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18.7560000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9.9260000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.9300000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.9132000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2672000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0736100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 6 0 149.0000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19.10800000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11.2900000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 3.1070000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.8550000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2920000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ F-TYPE FUNCTIONS 2 2 0 1.9170000 1.00000000 0.00000000 0.7240000 0.00000000 1.00000000 ergo-3.8/basis/aug-cc-pVQZ0000755000175000017500000103601613427502153012276 00000000000000$ aug-cc-pVQZ EMSL Basis Set Exchange Library 11/10/15 12:41 AM $ Elements References $ -------- ---------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). $ Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) $ Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ Ga - Kr: A.K. Wilson, D.E. Woon, K.A. Peterson, T.H. Dunning, Jr. J. Chem. Phys., 110, 7667 (1999) $ $ Elements References $ -------- --------- $ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). $ He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). $ B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, $ 6796 (1992). $ Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). $ Sc - Zn: N.B. Balabanov and K.A. Peterson, J. Chem. Phys, 123, 064107 (2005) $ $ HYDROGEN (7s,4p,3d,2f) -> [5s,4p,3d,2f] $ HYDROGEN (6s,3p,2d,1f) -> [4s,3p,2d,1f] $ HYDROGEN (1s,1p,1d,1f) a 1 $ S-TYPE FUNCTIONS 7 5 0 82.6400000 0.0020060 0.0000000 0.0000000 0.0000000 0.0000000 12.4100000 0.0153430 0.0000000 0.0000000 0.0000000 0.0000000 2.8240000 0.0755790 0.0000000 0.0000000 0.0000000 0.0000000 0.7977000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2581000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0898900 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0236300 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 4 0 2.2920000 1.0000000 0.0000000 0.0000000 0.0000000 0.8380000 0.0000000 1.0000000 0.0000000 0.0000000 0.2920000 0.0000000 0.0000000 1.0000000 0.0000000 0.0848000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 2.0620000 1.0000000 0.0000000 0.0000000 0.6620000 0.0000000 1.0000000 0.0000000 0.1900000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 1.3970000 1.0000000 0.0000000 0.3600000 0.0000000 1.0000000 $ HELIUM (8s,4p,3d,2f) -> [5s,4p,3d,2f] $ HELIUM (7s,3p,2d,1f) -> [4s,3p,2d,1f] $ HELIUM (1s,1p,1d,1f) a 2 $ S-TYPE FUNCTIONS 8 5 0 528.5000000 0.0009400 0.0000000 0.0000000 0.0000000 0.0000000 79.3100000 0.0072140 0.0000000 0.0000000 0.0000000 0.0000000 18.0500000 0.0359750 0.0000000 0.0000000 0.0000000 0.0000000 5.0850000 0.1277820 0.0000000 0.0000000 0.0000000 0.0000000 1.6090000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5363000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1833000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0481900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 4 4 0 5.9940000 1.0000000 0.0000000 0.0000000 0.0000000 1.7450000 0.0000000 1.0000000 0.0000000 0.0000000 0.5600000 0.0000000 0.0000000 1.0000000 0.0000000 0.1626000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 3 3 0 4.2990000 1.0000000 0.0000000 0.0000000 1.2230000 0.0000000 1.0000000 0.0000000 0.3510000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 2 2 0 2.6800000 1.0000000 0.0000000 0.6906000 0.0000000 1.0000000 $ LITHIUM (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ LITHIUM (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ LITHIUM (1s,1p,1d,1f,1g) a 3 $ S-TYPE FUNCTIONS 13 6 0 6601.0000000 0.0001170 -0.0000180 0.0000000 0.0000000 0.0000000 0.0000000 989.7000000 0.0009110 -0.0001420 0.0000000 0.0000000 0.0000000 0.0000000 225.7000000 0.0047280 -0.0007410 0.0000000 0.0000000 0.0000000 0.0000000 64.2900000 0.0191970 -0.0030200 0.0000000 0.0000000 0.0000000 0.0000000 21.1800000 0.0630470 -0.0101230 0.0000000 0.0000000 0.0000000 0.0000000 7.7240000 0.1632080 -0.0270940 0.0000000 0.0000000 0.0000000 0.0000000 3.0030000 0.3148270 -0.0573590 0.0000000 0.0000000 0.0000000 0.0000000 1.2120000 0.3939360 -0.0938950 0.0000000 0.0000000 0.0000000 0.0000000 0.4930000 0.1969180 -0.1210910 0.0000000 0.0000000 0.0000000 0.0000000 0.0951500 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0479100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0222000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0063600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 6.2500000 0.0033880 0.0000000 0.0000000 0.0000000 0.0000000 1.3700000 0.0193160 0.0000000 0.0000000 0.0000000 0.0000000 0.3672000 0.0791040 0.0000000 0.0000000 0.0000000 0.0000000 0.1192000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0447400 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0179500 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0075600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.3440000 1.0000000 0.0000000 0.0000000 0.0000000 0.1530000 0.0000000 1.0000000 0.0000000 0.0000000 0.0680000 0.0000000 0.0000000 1.0000000 0.0000000 0.0266000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2460000 1.0000000 0.0000000 0.0000000 0.1292000 0.0000000 1.0000000 0.0000000 0.0552000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.2380000 1.0000000 0.0000000 0.1050000 0.0000000 1.0000000 $ BERYLLIUM (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ BERYLLIUM (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BERYLLIUM (1s,1p,1d,1f,1g) a 4 $ S-TYPE FUNCTIONS 13 6 0 14630.0000000 0.0000920 -0.0000170 0.0000000 0.0000000 0.0000000 0.0000000 2191.0000000 0.0007130 -0.0001300 0.0000000 0.0000000 0.0000000 0.0000000 498.2000000 0.0037350 -0.0006790 0.0000000 0.0000000 0.0000000 0.0000000 140.9000000 0.0154680 -0.0028570 0.0000000 0.0000000 0.0000000 0.0000000 45.8600000 0.0528740 -0.0098130 0.0000000 0.0000000 0.0000000 0.0000000 16.4700000 0.1456940 -0.0286090 0.0000000 0.0000000 0.0000000 0.0000000 6.3190000 0.3026810 -0.0637600 0.0000000 0.0000000 0.0000000 0.0000000 2.5350000 0.4049360 -0.1172310 0.0000000 0.0000000 0.0000000 0.0000000 1.0350000 0.2223870 -0.1212020 0.0000000 0.0000000 0.0000000 0.0000000 0.2528000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1052000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0426100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0143900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 14.0300000 0.0040990 0.0000000 0.0000000 0.0000000 0.0000000 3.1680000 0.0256260 0.0000000 0.0000000 0.0000000 0.0000000 0.9024000 0.1037680 0.0000000 0.0000000 0.0000000 0.0000000 0.3036000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1130000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0428600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0065000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 1.0720000 1.0000000 0.0000000 0.0000000 0.0000000 0.4410000 0.0000000 1.0000000 0.0000000 0.0000000 0.1811000 0.0000000 0.0000000 1.0000000 0.0000000 0.0554000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.4810000 1.0000000 0.0000000 0.0000000 0.2550000 0.0000000 1.0000000 0.0000000 0.0930000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4150000 1.0000000 0.0000000 0.1834000 0.0000000 1.0000000 $ BORON (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ BORON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ BORON (1s,1p,1d,1f,1g) a 5 $ S-TYPE FUNCTIONS 13 6 0 23870.0000000 0.0000880 -0.0000180 0.0000000 0.0000000 0.0000000 0.0000000 3575.0000000 0.0006870 -0.0001390 0.0000000 0.0000000 0.0000000 0.0000000 812.8000000 0.0036000 -0.0007250 0.0000000 0.0000000 0.0000000 0.0000000 229.7000000 0.0149490 -0.0030630 0.0000000 0.0000000 0.0000000 0.0000000 74.6900000 0.0514350 -0.0105810 0.0000000 0.0000000 0.0000000 0.0000000 26.8100000 0.1433020 -0.0313650 0.0000000 0.0000000 0.0000000 0.0000000 10.3200000 0.3009350 -0.0710120 0.0000000 0.0000000 0.0000000 0.0000000 4.1780000 0.4035260 -0.1321030 0.0000000 0.0000000 0.0000000 0.0000000 1.7270000 0.2253400 -0.1230720 0.0000000 0.0000000 0.0000000 0.0000000 0.4704000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1896000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0739400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0272100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 22.2600000 0.0050950 0.0000000 0.0000000 0.0000000 0.0000000 5.0580000 0.0332060 0.0000000 0.0000000 0.0000000 0.0000000 1.4870000 0.1323140 0.0000000 0.0000000 0.0000000 0.0000000 0.5071000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1812000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0646300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0187800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 1.1100000 1.0000000 0.0000000 0.0000000 0.0000000 0.4020000 0.0000000 1.0000000 0.0000000 0.0000000 0.1450000 0.0000000 0.0000000 1.0000000 0.0000000 0.0466000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.8820000 1.0000000 0.0000000 0.0000000 0.3110000 0.0000000 1.0000000 0.0000000 0.1130000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.6730000 1.0000000 0.0000000 0.2730000 0.0000000 1.0000000 $ CARBON (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ CARBON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ CARBON (1s,1p,1d,1f,1g) a 6 $ S-TYPE FUNCTIONS 13 6 0 33980.0000000 0.0000910 -0.0000190 0.0000000 0.0000000 0.0000000 0.0000000 5089.0000000 0.0007040 -0.0001510 0.0000000 0.0000000 0.0000000 0.0000000 1157.0000000 0.0036930 -0.0007850 0.0000000 0.0000000 0.0000000 0.0000000 326.6000000 0.0153600 -0.0033240 0.0000000 0.0000000 0.0000000 0.0000000 106.1000000 0.0529290 -0.0115120 0.0000000 0.0000000 0.0000000 0.0000000 38.1100000 0.1470430 -0.0341600 0.0000000 0.0000000 0.0000000 0.0000000 14.7500000 0.3056310 -0.0771730 0.0000000 0.0000000 0.0000000 0.0000000 6.0350000 0.3993450 -0.1414930 0.0000000 0.0000000 0.0000000 0.0000000 2.5300000 0.2170510 -0.1180190 0.0000000 0.0000000 0.0000000 0.0000000 0.7355000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2905000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1111000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0414500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 34.5100000 0.0053780 0.0000000 0.0000000 0.0000000 0.0000000 7.9150000 0.0361320 0.0000000 0.0000000 0.0000000 0.0000000 2.3680000 0.1424930 0.0000000 0.0000000 0.0000000 0.0000000 0.8132000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2890000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1007000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0321800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 1.8480000 1.0000000 0.0000000 0.0000000 0.0000000 0.6490000 0.0000000 1.0000000 0.0000000 0.0000000 0.2280000 0.0000000 0.0000000 1.0000000 0.0000000 0.0766000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 1.4190000 1.0000000 0.0000000 0.0000000 0.4850000 0.0000000 1.0000000 0.0000000 0.1870000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.0110000 1.0000000 0.0000000 0.4240000 0.0000000 1.0000000 $ NITROGEN (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ NITROGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NITROGEN (1s,1p,1d,1f,1g) a 7 $ S-TYPE FUNCTIONS 13 6 0 45840.0000000 0.0000920 -0.0000200 0.0000000 0.0000000 0.0000000 0.0000000 6868.0000000 0.0007170 -0.0001590 0.0000000 0.0000000 0.0000000 0.0000000 1563.0000000 0.0037490 -0.0008240 0.0000000 0.0000000 0.0000000 0.0000000 442.4000000 0.0155320 -0.0034780 0.0000000 0.0000000 0.0000000 0.0000000 144.3000000 0.0531460 -0.0119660 0.0000000 0.0000000 0.0000000 0.0000000 52.1800000 0.1467870 -0.0353880 0.0000000 0.0000000 0.0000000 0.0000000 20.3400000 0.3046630 -0.0800770 0.0000000 0.0000000 0.0000000 0.0000000 8.3810000 0.3976840 -0.1467220 0.0000000 0.0000000 0.0000000 0.0000000 3.5290000 0.2176410 -0.1163600 0.0000000 0.0000000 0.0000000 0.0000000 1.0540000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4118000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1552000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0546400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 49.3300000 0.0055330 0.0000000 0.0000000 0.0000000 0.0000000 11.3700000 0.0379620 0.0000000 0.0000000 0.0000000 0.0000000 3.4350000 0.1490280 0.0000000 0.0000000 0.0000000 0.0000000 1.1820000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4173000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1428000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0440200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 2.8370000 1.0000000 0.0000000 0.0000000 0.0000000 0.9680000 0.0000000 1.0000000 0.0000000 0.0000000 0.3350000 0.0000000 0.0000000 1.0000000 0.0000000 0.1110000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.0270000 1.0000000 0.0000000 0.0000000 0.6850000 0.0000000 1.0000000 0.0000000 0.2450000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.4270000 1.0000000 0.0000000 0.5590000 0.0000000 1.0000000 $ OXYGEN (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ OXYGEN (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ OXYGEN (1s,1p,1d,1f,1g) a 8 $ S-TYPE FUNCTIONS 13 6 0 61420.0000000 0.0000900 -0.0000200 0.0000000 0.0000000 0.0000000 0.0000000 9199.0000000 0.0006980 -0.0001590 0.0000000 0.0000000 0.0000000 0.0000000 2091.0000000 0.0036640 -0.0008290 0.0000000 0.0000000 0.0000000 0.0000000 590.9000000 0.0152180 -0.0035080 0.0000000 0.0000000 0.0000000 0.0000000 192.3000000 0.0524230 -0.0121560 0.0000000 0.0000000 0.0000000 0.0000000 69.3200000 0.1459210 -0.0362610 0.0000000 0.0000000 0.0000000 0.0000000 26.9700000 0.3052580 -0.0829920 0.0000000 0.0000000 0.0000000 0.0000000 11.1000000 0.3985080 -0.1520900 0.0000000 0.0000000 0.0000000 0.0000000 4.6820000 0.2169800 -0.1153310 0.0000000 0.0000000 0.0000000 0.0000000 1.4280000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5547000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2067000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0695900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 63.4200000 0.0060440 0.0000000 0.0000000 0.0000000 0.0000000 14.6600000 0.0417990 0.0000000 0.0000000 0.0000000 0.0000000 4.4590000 0.1611430 0.0000000 0.0000000 0.0000000 0.0000000 1.5310000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.5302000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1750000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0534800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 3.7750000 1.0000000 0.0000000 0.0000000 0.0000000 1.3000000 0.0000000 1.0000000 0.0000000 0.0000000 0.4440000 0.0000000 0.0000000 1.0000000 0.0000000 0.1540000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 2.6660000 1.0000000 0.0000000 0.0000000 0.8590000 0.0000000 1.0000000 0.0000000 0.3240000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.8460000 1.0000000 0.0000000 0.7140000 0.0000000 1.0000000 $ FLUORINE (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ FLUORINE (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ FLUORINE (1s,1p,1d,1f,1g) a 9 $ S-TYPE FUNCTIONS 13 6 0 74530.0000000 0.0000950 -0.0000220 0.0000000 0.0000000 0.0000000 0.0000000 11170.0000000 0.0007380 -0.0001720 0.0000000 0.0000000 0.0000000 0.0000000 2543.0000000 0.0038580 -0.0008910 0.0000000 0.0000000 0.0000000 0.0000000 721.0000000 0.0159260 -0.0037480 0.0000000 0.0000000 0.0000000 0.0000000 235.9000000 0.0542890 -0.0128620 0.0000000 0.0000000 0.0000000 0.0000000 85.6000000 0.1495130 -0.0380610 0.0000000 0.0000000 0.0000000 0.0000000 33.5500000 0.3082520 -0.0862390 0.0000000 0.0000000 0.0000000 0.0000000 13.9300000 0.3948530 -0.1558650 0.0000000 0.0000000 0.0000000 0.0000000 5.9150000 0.2110310 -0.1109140 0.0000000 0.0000000 0.0000000 0.0000000 1.8430000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.7124000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2637000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0859400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 80.3900000 0.0063470 0.0000000 0.0000000 0.0000000 0.0000000 18.6300000 0.0442040 0.0000000 0.0000000 0.0000000 0.0000000 5.6940000 0.1685140 0.0000000 0.0000000 0.0000000 0.0000000 1.9530000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.6702000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2166000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0656800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 5.0140000 1.0000000 0.0000000 0.0000000 0.0000000 1.7250000 0.0000000 1.0000000 0.0000000 0.0000000 0.5860000 0.0000000 0.0000000 1.0000000 0.0000000 0.2070000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 3.5620000 1.0000000 0.0000000 0.0000000 1.1480000 0.0000000 1.0000000 0.0000000 0.4600000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.3760000 1.0000000 0.0000000 0.9240000 0.0000000 1.0000000 $ NEON (13s,7p,4d,3f,2g) -> [6s,5p,4d,3f,2g] $ NEON (12s,6p,3d,2f,1g) -> [5s,4p,3d,2f,1g] $ NEON (1s,1p,1d,1f,1g) a 10 $ S-TYPE FUNCTIONS 13 6 0 99920.0000000 0.0000860 -0.0000200 0.0000000 0.0000000 0.0000000 0.0000000 14960.0000000 0.0006690 -0.0001580 0.0000000 0.0000000 0.0000000 0.0000000 3399.0000000 0.0035180 -0.0008240 0.0000000 0.0000000 0.0000000 0.0000000 958.9000000 0.0146670 -0.0035000 0.0000000 0.0000000 0.0000000 0.0000000 311.2000000 0.0509620 -0.0122330 0.0000000 0.0000000 0.0000000 0.0000000 111.7000000 0.1437440 -0.0370170 0.0000000 0.0000000 0.0000000 0.0000000 43.3200000 0.3045620 -0.0861130 0.0000000 0.0000000 0.0000000 0.0000000 17.8000000 0.4001050 -0.1583810 0.0000000 0.0000000 0.0000000 0.0000000 7.5030000 0.2186440 -0.1142880 0.0000000 0.0000000 0.0000000 0.0000000 2.3370000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.9001000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.3301000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1054000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 7 5 0 99.6800000 0.0065660 0.0000000 0.0000000 0.0000000 0.0000000 23.1500000 0.0459790 0.0000000 0.0000000 0.0000000 0.0000000 7.1080000 0.1734190 0.0000000 0.0000000 0.0000000 0.0000000 2.4410000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.8339000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2662000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0817800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 6.4710000 1.0000000 0.0000000 0.0000000 0.0000000 2.2130000 0.0000000 1.0000000 0.0000000 0.0000000 0.7470000 0.0000000 0.0000000 1.0000000 0.0000000 0.2730000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 4.6570000 1.0000000 0.0000000 0.0000000 1.5240000 0.0000000 1.0000000 0.0000000 0.6890000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 2.9830000 1.0000000 0.0000000 1.2240000 0.0000000 1.0000000 $ SODIUM (20s,13p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ SODIUM (19s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SODIUM (1s,1p,1d,1f,1g) a 11 $ S-TYPE FUNCTIONS 20 7 0 1224000.0000000 0.478894D-05 -0.116958D-05 0.175871D-06 0.0000000 0.0000000 0.0000000 0.0000000 183200.0000000 0.372395D-04 -0.909110D-05 0.136594D-05 0.0000000 0.0000000 0.0000000 0.0000000 41700.0000000 0.195831D-03 -0.478499D-04 0.719795D-05 0.0000000 0.0000000 0.0000000 0.0000000 11810.0000000 0.826698D-03 -0.201962D-03 0.303349D-04 0.0000000 0.0000000 0.0000000 0.0000000 3853.0000000 0.300251D-02 -0.735837D-03 0.110752D-03 0.0000000 0.0000000 0.0000000 0.0000000 1391.0000000 0.970310D-02 -0.238746D-02 0.358596D-03 0.0000000 0.0000000 0.0000000 0.0000000 542.5000000 0.282337D-01 -0.704969D-02 0.106272D-02 0.0000000 0.0000000 0.0000000 0.0000000 224.9000000 0.732058D-01 -0.187856D-01 0.282687D-02 0.0000000 0.0000000 0.0000000 0.0000000 97.9300000 0.162897D+00 -0.446153D-01 0.676742D-02 0.0000000 0.0000000 0.0000000 0.0000000 44.3100000 0.288708D+00 -0.897741D-01 0.136480D-01 0.0000000 0.0000000 0.0000000 0.0000000 20.6500000 0.346829D+00 -0.142940D+00 0.222814D-01 0.0000000 0.0000000 0.0000000 0.0000000 9.7290000 0.206865D+00 -0.124315D+00 0.196011D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.2280000 0.328009D-01 0.999648D-01 -0.167708D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.9690000 -0.647736D-03 0.417080D+00 -0.773734D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.8890000 0.145878D-02 0.475123D+00 -0.113501D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.3964000 -0.178346D-03 0.163268D+00 -0.139130D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.0699300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0328900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0161200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0050300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 6 0 413.4000000 0.908196D-03 -0.901741D-04 0.0000000 0.0000000 0.0000000 0.0000000 97.9800000 0.741773D-02 -0.739342D-03 0.0000000 0.0000000 0.0000000 0.0000000 31.3700000 0.357464D-01 -0.357309D-02 0.0000000 0.0000000 0.0000000 0.0000000 11.6200000 0.118520D+00 -0.120142D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.6710000 0.261403D+00 -0.267178D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.9180000 0.378395D+00 -0.392753D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.7775000 0.334632D+00 -0.376083D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.3013000 0.126844D+00 -0.433228D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.2275000 -0.147117D-01 0.518003D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.0752700 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0312600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0134200 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0077200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1538000 1.0000000 0.0000000 0.0000000 0.0000000 0.0865000 0.0000000 1.0000000 0.0000000 0.0000000 0.0487000 0.0000000 0.0000000 1.0000000 0.0000000 0.0210000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1912000 1.0000000 0.0000000 0.0000000 0.1036000 0.0000000 1.0000000 0.0000000 0.0453000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.1722000 1.0000000 0.0000000 0.0866000 0.0000000 1.0000000 $ MAGNESIUM (17s,13p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ MAGNESIUM (16s,12p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ MAGNESIUM (1s,1p,1d,1f,1g) a 12 $ S-TYPE FUNCTIONS 17 7 0 327600.0000000 0.309608D-04 -0.783173D-05 0.150908D-05 0.0000000 0.0000000 0.0000000 0.0000000 49050.0000000 0.240954D-03 -0.607935D-04 0.117134D-04 0.0000000 0.0000000 0.0000000 0.0000000 11150.0000000 0.126660D-02 -0.321197D-03 0.618980D-04 0.0000000 0.0000000 0.0000000 0.0000000 3152.0000000 0.533359D-02 -0.134955D-02 0.260088D-03 0.0000000 0.0000000 0.0000000 0.0000000 1025.0000000 0.190770D-01 -0.490570D-02 0.946218D-03 0.0000000 0.0000000 0.0000000 0.0000000 368.8000000 0.588058D-01 -0.153561D-01 0.296595D-02 0.0000000 0.0000000 0.0000000 0.0000000 143.2000000 0.151454D+00 -0.423409D-01 0.821245D-02 0.0000000 0.0000000 0.0000000 0.0000000 58.9600000 0.300716D+00 -0.940603D-01 0.183977D-01 0.0000000 0.0000000 0.0000000 0.0000000 25.4000000 0.381149D+00 -0.163425D+00 0.326657D-01 0.0000000 0.0000000 0.0000000 0.0000000 11.1500000 0.213584D+00 -0.124754D+00 0.257315D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.0040000 0.231210D-01 0.235623D+00 -0.535351D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.7010000 -0.230757D-02 0.577563D+00 -0.156895D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.7060000 0.128900D-02 0.335232D+00 -0.206659D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.1410000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0680800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0306300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0123900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 13 6 0 539.6000000 0.833969D-03 -0.132076D-03 0.0000000 0.0000000 0.0000000 0.0000000 127.9000000 0.689215D-02 -0.109538D-02 0.0000000 0.0000000 0.0000000 0.0000000 41.0200000 0.337874D-01 -0.539495D-02 0.0000000 0.0000000 0.0000000 0.0000000 15.2500000 0.114401D+00 -0.185572D-01 0.0000000 0.0000000 0.0000000 0.0000000 6.1660000 0.259514D+00 -0.427375D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.5610000 0.385095D+00 -0.647684D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.0600000 0.335373D+00 -0.627818D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.4176000 0.110641D+00 -0.244912D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.2690000 -0.121315D-01 0.104761D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.1223000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0547600 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0238800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0070600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1060000 1.0000000 0.0000000 0.0000000 0.0000000 0.1944000 0.0000000 1.0000000 0.0000000 0.0000000 0.3570000 0.0000000 0.0000000 1.0000000 0.0000000 0.0382000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1810000 1.0000000 0.0000000 0.0000000 0.3590000 0.0000000 1.0000000 0.0000000 0.0700000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3070000 1.0000000 0.0000000 0.1480000 0.0000000 1.0000000 $ ALUMINUM (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ ALUMINUM (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ALUMINUM (1s,1p,1d,1f,1g) a 13 $ S-TYPE FUNCTIONS 17 7 0 419600.0000000 0.278219D-04 -0.723754D-05 0.167150D-05 0.0000000 0.0000000 0.0000000 0.0000000 62830.0000000 0.216330D-03 -0.561733D-04 0.129641D-04 0.0000000 0.0000000 0.0000000 0.0000000 14290.0000000 0.113754D-02 -0.296528D-03 0.685101D-04 0.0000000 0.0000000 0.0000000 0.0000000 4038.0000000 0.479635D-02 -0.124913D-02 0.288274D-03 0.0000000 0.0000000 0.0000000 0.0000000 1312.0000000 0.172389D-01 -0.455101D-02 0.105276D-02 0.0000000 0.0000000 0.0000000 0.0000000 470.5000000 0.538066D-01 -0.144393D-01 0.333878D-02 0.0000000 0.0000000 0.0000000 0.0000000 181.8000000 0.141326D+00 -0.403464D-01 0.939217D-02 0.0000000 0.0000000 0.0000000 0.0000000 74.4600000 0.289268D+00 -0.922618D-01 0.216047D-01 0.0000000 0.0000000 0.0000000 0.0000000 31.9000000 0.384825D+00 -0.164510D+00 0.395873D-01 0.0000000 0.0000000 0.0000000 0.0000000 13.9600000 0.232852D+00 -0.141296D+00 0.349180D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.1800000 0.293330D-01 0.195365D+00 -0.528415D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.2650000 -0.300574D-02 0.572475D+00 -0.191878D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.9664000 0.166673D-02 0.374041D+00 -0.254115D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.2447000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1184000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0502100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0183000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 891.3000000 0.491755D-03 -0.888695D-04 0.0000000 0.0000000 0.0000000 0.0000000 211.3000000 0.415843D-02 -0.745823D-03 0.0000000 0.0000000 0.0000000 0.0000000 68.2800000 0.212538D-01 -0.387025D-02 0.0000000 0.0000000 0.0000000 0.0000000 25.7000000 0.764058D-01 -0.139350D-01 0.0000000 0.0000000 0.0000000 0.0000000 10.6300000 0.194277D+00 -0.366860D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.6020000 0.334428D+00 -0.627797D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.0150000 0.375026D+00 -0.789602D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.8706000 0.204041D+00 -0.288589D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.2972000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1100000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0398900 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0121000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.0804000 1.0000000 0.0000000 0.0000000 0.0000000 0.1990000 0.0000000 1.0000000 0.0000000 0.0000000 0.4940000 0.0000000 0.0000000 1.0000000 0.0000000 0.0282000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1540000 1.0000000 0.0000000 0.0000000 0.4010000 0.0000000 1.0000000 0.0000000 0.0582000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.3570000 1.0000000 0.0000000 0.1530000 0.0000000 1.0000000 $ SILICON (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ SILICON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SILICON (1s,1p,1d,1f,1g) a 14 $ S-TYPE FUNCTIONS 17 7 0 513000.0000000 0.260920D-04 -0.694880D-05 0.178068D-05 0.0000000 0.0000000 0.0000000 0.0000000 76820.0000000 0.202905D-03 -0.539641D-04 0.138148D-04 0.0000000 0.0000000 0.0000000 0.0000000 17470.0000000 0.106715D-02 -0.284716D-03 0.730005D-04 0.0000000 0.0000000 0.0000000 0.0000000 4935.0000000 0.450597D-02 -0.120203D-02 0.307666D-03 0.0000000 0.0000000 0.0000000 0.0000000 1602.0000000 0.162359D-01 -0.438397D-02 0.112563D-02 0.0000000 0.0000000 0.0000000 0.0000000 574.1000000 0.508913D-01 -0.139776D-01 0.358435D-02 0.0000000 0.0000000 0.0000000 0.0000000 221.5000000 0.135155D+00 -0.393516D-01 0.101728D-01 0.0000000 0.0000000 0.0000000 0.0000000 90.5400000 0.281292D+00 -0.914283D-01 0.237520D-01 0.0000000 0.0000000 0.0000000 0.0000000 38.7400000 0.385336D+00 -0.165609D+00 0.443483D-01 0.0000000 0.0000000 0.0000000 0.0000000 16.9500000 0.245651D+00 -0.152505D+00 0.419041D-01 0.0000000 0.0000000 0.0000000 0.0000000 6.4520000 0.343145D-01 0.168524D+00 -0.502504D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.8740000 -0.334884D-02 0.569284D+00 -0.216578D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.2500000 0.187625D-02 0.398056D+00 -0.286448D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.3599000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1699000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0706600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0275000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1122.0000000 0.448143D-03 -0.964883D-04 0.0000000 0.0000000 0.0000000 0.0000000 266.0000000 0.381639D-02 -0.811971D-03 0.0000000 0.0000000 0.0000000 0.0000000 85.9200000 0.198105D-01 -0.430087D-02 0.0000000 0.0000000 0.0000000 0.0000000 32.3300000 0.727017D-01 -0.157502D-01 0.0000000 0.0000000 0.0000000 0.0000000 13.3700000 0.189839D+00 -0.429541D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.8000000 0.335672D+00 -0.752574D-01 0.0000000 0.0000000 0.0000000 0.0000000 2.5590000 0.379365D+00 -0.971446D-01 0.0000000 0.0000000 0.0000000 0.0000000 1.1240000 0.201193D+00 -0.227507D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.3988000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1533000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0572800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0200000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1200000 1.0000000 0.0000000 0.0000000 0.0000000 0.3020000 0.0000000 1.0000000 0.0000000 0.0000000 0.7600000 0.0000000 0.0000000 1.0000000 0.0000000 0.0435000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2120000 1.0000000 0.0000000 0.0000000 0.5410000 0.0000000 1.0000000 0.0000000 0.0846000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4610000 1.0000000 0.0000000 0.2120000 0.0000000 1.0000000 $ PHOSPHOROUS (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ PHOSPHOROUS (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ PHOSPHOROUS (1s,1p,1d,1f,1g) a 15 $ S-TYPE FUNCTIONS 17 7 0 615200.0000000 0.247450D-04 -0.672205D-05 0.184740D-05 0.0000000 0.0000000 0.0000000 0.0000000 92120.0000000 0.192465D-03 -0.522311D-04 0.143380D-04 0.0000000 0.0000000 0.0000000 0.0000000 20950.0000000 0.101202D-02 -0.275361D-03 0.757228D-04 0.0000000 0.0000000 0.0000000 0.0000000 5920.0000000 0.427261D-02 -0.116307D-02 0.319205D-03 0.0000000 0.0000000 0.0000000 0.0000000 1922.0000000 0.154161D-01 -0.424281D-02 0.116851D-02 0.0000000 0.0000000 0.0000000 0.0000000 688.0000000 0.485976D-01 -0.136114D-01 0.374267D-02 0.0000000 0.0000000 0.0000000 0.0000000 265.0000000 0.130060D+00 -0.385114D-01 0.106817D-01 0.0000000 0.0000000 0.0000000 0.0000000 108.2000000 0.274514D+00 -0.906643D-01 0.252657D-01 0.0000000 0.0000000 0.0000000 0.0000000 46.2200000 0.385402D+00 -0.166584D+00 0.479283D-01 0.0000000 0.0000000 0.0000000 0.0000000 20.2300000 0.255934D+00 -0.161447D+00 0.477096D-01 0.0000000 0.0000000 0.0000000 0.0000000 7.8590000 0.391237D-01 0.146781D+00 -0.466525D-01 0.0000000 0.0000000 0.0000000 0.0000000 3.5470000 -0.368010D-02 0.566682D+00 -0.234968D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.5640000 0.208211D-02 0.416433D+00 -0.311337D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.4888000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2266000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0933100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0354000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1367.0000000 0.421015D-03 -0.100827D-03 0.0000000 0.0000000 0.0000000 0.0000000 324.0000000 0.360985D-02 -0.854499D-03 0.0000000 0.0000000 0.0000000 0.0000000 104.6000000 0.189217D-01 -0.457116D-02 0.0000000 0.0000000 0.0000000 0.0000000 39.3700000 0.705560D-01 -0.170327D-01 0.0000000 0.0000000 0.0000000 0.0000000 16.2600000 0.188157D+00 -0.475204D-01 0.0000000 0.0000000 0.0000000 0.0000000 7.0560000 0.338709D+00 -0.852786D-01 0.0000000 0.0000000 0.0000000 0.0000000 3.1300000 0.381943D+00 -0.109676D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.3940000 0.195261D+00 -0.161181D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.5179000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2032000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0769800 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0272000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.1650000 1.0000000 0.0000000 0.0000000 0.0000000 0.4130000 0.0000000 1.0000000 0.0000000 0.0000000 1.0360000 0.0000000 0.0000000 1.0000000 0.0000000 0.0594000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2800000 1.0000000 0.0000000 0.0000000 0.7030000 0.0000000 1.0000000 0.0000000 0.1090000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.5970000 1.0000000 0.0000000 0.2500000 0.0000000 1.0000000 $ SULFUR (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ SULFUR (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ SULFUR (1s,1p,1d,1f,1g) a 16 $ S-TYPE FUNCTIONS 17 7 0 727800.0000000 0.236025D-04 -0.652179D-05 0.189406D-05 0.0000000 0.0000000 0.0000000 0.0000000 109000.0000000 0.183482D-03 -0.506631D-04 0.146948D-04 0.0000000 0.0000000 0.0000000 0.0000000 24800.0000000 0.964278D-03 -0.266833D-03 0.775460D-04 0.0000000 0.0000000 0.0000000 0.0000000 7014.0000000 0.406537D-02 -0.112601D-02 0.326509D-03 0.0000000 0.0000000 0.0000000 0.0000000 2278.0000000 0.146973D-01 -0.411186D-02 0.119686D-02 0.0000000 0.0000000 0.0000000 0.0000000 814.7000000 0.465081D-01 -0.132454D-01 0.384799D-02 0.0000000 0.0000000 0.0000000 0.0000000 313.4000000 0.125508D+00 -0.377004D-01 0.110539D-01 0.0000000 0.0000000 0.0000000 0.0000000 127.7000000 0.268433D+00 -0.898554D-01 0.264645D-01 0.0000000 0.0000000 0.0000000 0.0000000 54.4800000 0.384809D+00 -0.167098D+00 0.508771D-01 0.0000000 0.0000000 0.0000000 0.0000000 23.8500000 0.265372D+00 -0.169354D+00 0.530030D-01 0.0000000 0.0000000 0.0000000 0.0000000 9.4280000 0.437326D-01 0.127824D+00 -0.425518D-01 0.0000000 0.0000000 0.0000000 0.0000000 4.2900000 -0.378807D-02 0.564862D+00 -0.250853D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.9090000 0.218083D-02 0.431767D+00 -0.333152D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.6270000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2873000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1172000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0428000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1546.0000000 0.441183D-03 -0.113110D-03 0.0000000 0.0000000 0.0000000 0.0000000 366.4000000 0.377571D-02 -0.958581D-03 0.0000000 0.0000000 0.0000000 0.0000000 118.4000000 0.198360D-01 -0.513471D-02 0.0000000 0.0000000 0.0000000 0.0000000 44.5300000 0.742063D-01 -0.192641D-01 0.0000000 0.0000000 0.0000000 0.0000000 18.3800000 0.197327D+00 -0.535980D-01 0.0000000 0.0000000 0.0000000 0.0000000 7.9650000 0.351851D+00 -0.960333D-01 0.0000000 0.0000000 0.0000000 0.0000000 3.5410000 0.378687D+00 -0.118183D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.5910000 0.170931D+00 0.923194D-02 0.0000000 0.0000000 0.0000000 0.0000000 0.6205000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2420000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0901400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0317000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.2030000 1.0000000 0.0000000 0.0000000 0.0000000 0.5040000 0.0000000 1.0000000 0.0000000 0.0000000 1.2500000 0.0000000 0.0000000 1.0000000 0.0000000 0.0748000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.3350000 1.0000000 0.0000000 0.0000000 0.8690000 0.0000000 1.0000000 0.0000000 0.1400000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.6830000 1.0000000 0.0000000 0.2970000 0.0000000 1.0000000 $ CHLORINE (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ CHLORINE (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ CHLORINE (1s,1p,1d,1f,1g) a 17 $ S-TYPE FUNCTIONS 17 7 0 834900.0000000 0.231688D-04 -0.649649D-05 0.196645D-05 0.0000000 0.0000000 0.0000000 0.0000000 125000.0000000 0.180154D-03 -0.504895D-04 0.152620D-04 0.0000000 0.0000000 0.0000000 0.0000000 28430.0000000 0.947782D-03 -0.266113D-03 0.806086D-04 0.0000000 0.0000000 0.0000000 0.0000000 8033.0000000 0.400139D-02 -0.112499D-02 0.339960D-03 0.0000000 0.0000000 0.0000000 0.0000000 2608.0000000 0.144629D-01 -0.410497D-02 0.124551D-02 0.0000000 0.0000000 0.0000000 0.0000000 933.9000000 0.456586D-01 -0.131987D-01 0.399612D-02 0.0000000 0.0000000 0.0000000 0.0000000 360.0000000 0.123248D+00 -0.375342D-01 0.114751D-01 0.0000000 0.0000000 0.0000000 0.0000000 147.0000000 0.264369D+00 -0.897233D-01 0.275504D-01 0.0000000 0.0000000 0.0000000 0.0000000 62.8800000 0.382989D+00 -0.167671D+00 0.532917D-01 0.0000000 0.0000000 0.0000000 0.0000000 27.6000000 0.270934D+00 -0.174763D+00 0.571246D-01 0.0000000 0.0000000 0.0000000 0.0000000 11.0800000 0.471404D-01 0.114909D+00 -0.395201D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.0750000 -0.371766D-02 0.563618D+00 -0.264343D+00 0.0000000 0.0000000 0.0000000 0.0000000 2.2780000 0.219158D-02 0.441606D+00 -0.349291D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.7775000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3527000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1431000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0519000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1703.0000000 0.474039D-03 -0.128266D-03 0.0000000 0.0000000 0.0000000 0.0000000 403.6000000 0.406412D-02 -0.109356D-02 0.0000000 0.0000000 0.0000000 0.0000000 130.3000000 0.213355D-01 -0.583429D-02 0.0000000 0.0000000 0.0000000 0.0000000 49.0500000 0.794611D-01 -0.219258D-01 0.0000000 0.0000000 0.0000000 0.0000000 20.2600000 0.208927D+00 -0.601385D-01 0.0000000 0.0000000 0.0000000 0.0000000 8.7870000 0.364945D+00 -0.106929D+00 0.0000000 0.0000000 0.0000000 0.0000000 3.9190000 0.371725D+00 -0.122454D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.7650000 0.146292D+00 0.383619D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.7207000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2839000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1060000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0376000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.2540000 1.0000000 0.0000000 0.0000000 0.0000000 0.6280000 0.0000000 1.0000000 0.0000000 0.0000000 1.5510000 0.0000000 0.0000000 1.0000000 0.0000000 0.0952000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.4230000 1.0000000 0.0000000 0.0000000 1.0890000 0.0000000 1.0000000 0.0000000 0.2170000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.8270000 1.0000000 0.0000000 0.3780000 0.0000000 1.0000000 $ ARGON (17s,12p,4d,3f,2g) -> [7s,6p,4d,3f,2g] $ ARGON (16s,11p,3d,2f,1g) -> [6s,5p,3d,2f,1g] $ ARGON (1s,1p,1d,1f,1g) a 18 $ S-TYPE FUNCTIONS 17 7 0 950600.0000000 0.227545D-04 -0.646201D-05 0.202056D-05 0.0000000 0.0000000 0.0000000 0.0000000 142300.0000000 0.176945D-03 -0.502346D-04 0.156851D-04 0.0000000 0.0000000 0.0000000 0.0000000 32360.0000000 0.931282D-03 -0.264804D-03 0.828617D-04 0.0000000 0.0000000 0.0000000 0.0000000 9145.0000000 0.392860D-02 -0.111895D-02 0.349264D-03 0.0000000 0.0000000 0.0000000 0.0000000 2970.0000000 0.142064D-01 -0.408276D-02 0.127976D-02 0.0000000 0.0000000 0.0000000 0.0000000 1064.0000000 0.448114D-01 -0.131216D-01 0.410365D-02 0.0000000 0.0000000 0.0000000 0.0000000 410.8000000 0.121001D+00 -0.372855D-01 0.117789D-01 0.0000000 0.0000000 0.0000000 0.0000000 168.0000000 0.260579D+00 -0.894709D-01 0.283868D-01 0.0000000 0.0000000 0.0000000 0.0000000 71.9900000 0.381364D+00 -0.168054D+00 0.552406D-01 0.0000000 0.0000000 0.0000000 0.0000000 31.6700000 0.276058D+00 -0.179594D+00 0.607492D-01 0.0000000 0.0000000 0.0000000 0.0000000 12.8900000 0.505179D-01 0.102953D+00 -0.362012D-01 0.0000000 0.0000000 0.0000000 0.0000000 5.9290000 -0.359866D-02 0.562630D+00 -0.275398D+00 0.0000000 0.0000000 0.0000000 0.0000000 2.6780000 0.218798D-02 0.450355D+00 -0.362845D+00 0.0000000 0.0000000 0.0000000 0.0000000 0.9416000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4239000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1714000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0610000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 12 6 0 1890.0000000 0.495752D-03 -0.138863D-03 0.0000000 0.0000000 0.0000000 0.0000000 447.8000000 0.425172D-02 -0.118870D-02 0.0000000 0.0000000 0.0000000 0.0000000 144.6000000 0.223277D-01 -0.632553D-02 0.0000000 0.0000000 0.0000000 0.0000000 54.4600000 0.830878D-01 -0.238813D-01 0.0000000 0.0000000 0.0000000 0.0000000 22.5100000 0.217110D+00 -0.649238D-01 0.0000000 0.0000000 0.0000000 0.0000000 9.7740000 0.374507D+00 -0.115444D+00 0.0000000 0.0000000 0.0000000 0.0000000 4.3680000 0.366445D+00 -0.123651D+00 0.0000000 0.0000000 0.0000000 0.0000000 1.9590000 0.129245D+00 0.649055D-01 0.0000000 0.0000000 0.0000000 0.0000000 0.8260000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3297000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1242000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0435000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 4 4 0 0.3110000 1.0000000 0.0000000 0.0000000 0.0000000 0.7630000 0.0000000 1.0000000 0.0000000 0.0000000 1.8730000 0.0000000 0.0000000 1.0000000 0.0000000 0.1160000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.5430000 1.0000000 0.0000000 0.0000000 1.3250000 0.0000000 1.0000000 0.0000000 0.2940000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 1.0070000 1.0000000 0.0000000 0.4590000 0.0000000 1.0000000 $ SCANDIUM (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ SCANDIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ SCANDIUM (1s,1p,1d,1f,1g,1h) a 21 $ S-TYPE FUNCTIONS 23 9 0 8417909.0000000 1.981292E-06 -1.147926E-06 2.221960E-07 -5.350285E-08 -9.140993E-08 -1.445075E-07 -1.607992E-07 0.0000000 0.0000000 1260312.0000000 1.540697E-05 -8.929259E-06 1.729799E-06 -4.164419E-07 -7.270775E-07 -1.167681E-06 -1.216461E-06 0.0000000 0.0000000 286798.4000000 8.106065E-05 -4.696382E-05 9.088001E-06 -2.188499E-06 -3.702449E-06 -5.810201E-06 -6.659894E-06 0.0000000 0.0000000 81234.6900000 0.0003423943 -0.0001985315 3.848622E-05 -9.264628E-06 -1.633468E-05 -2.64162E-05 -2.670499E-05 0.0000000 0.0000000 26503.1100000 0.00124699 -0.0007230932 0.0001399997 -3.371711E-05 -5.64236E-05 -8.781407E-05 -0.0001039947 0.0000000 0.0000000 9568.7010000 0.004056425 -0.002358822 0.0004585975 -0.0001103886 -0.000196819 -0.0003207912 -0.0003133995 0.0000000 0.0000000 3732.4970000 0.01200596 -0.007008148 0.001364588 -0.0003287051 -0.0005428811 -0.000836375 -0.001029884 0.0000000 0.0000000 1548.4220000 0.03235944 -0.01912407 0.003773739 -0.000908425 -0.001642692 -0.00270364 -0.002530633 0.0000000 0.0000000 675.5420000 0.07819972 -0.04728922 0.009493887 -0.002288204 -0.003709752 -0.00563396 -0.007335917 0.0000000 0.0000000 307.2522000 0.1617396 -0.1032480 0.02174611 -0.005238462 -0.009699229 -0.01622651 -0.01414587 0.0000000 0.0000000 144.6672000 0.2618480 -0.1861960 0.04228528 -0.01021547 -0.0158935 -0.02336426 -0.03451496 0.0000000 0.0000000 70.0438700 0.2748284 -0.2480547 0.0654061 -0.01581707 -0.03149937 -0.05523292 -0.03859251 0.0000000 0.0000000 34.3225000 0.1419647 -0.1614781 0.04759732 -0.01162945 -0.0115392 -0.008807771 -0.05560506 0.0000000 0.0000000 15.6122400 0.07046176 0.1779183 -0.0816033 0.02013432 0.01426789 -0.0002060869 0.1025062 0.0000000 0.0000000 7.7437220 0.1288392 0.5324076 -0.3283980 0.08405086 0.1977719 0.3882857 0.2265527 0.0000000 0.0000000 3.8442600 0.09269352 0.3752830 -0.3654561 0.0984825 0.09493216 0.0974343 0.6017289 0.0000000 0.0000000 1.7197660 0.01229949 0.05198123 0.2102218 -0.06838523 0.0267895 0.006858569 -1.4029740 0.0000000 0.0000000 0.8325230 -0.0004588239 -0.004029053 0.6856793 -0.2353627 -0.9351082 -2.3215700 -0.8478364 0.0000000 0.0000000 0.3855640 0.0001722703 0.0003794092 0.3684308 -0.2776984 0.1820725 2.6665800 3.0947890 0.0000000 0.0000000 0.0967000 -5.410745E-05 -0.0004006692 0.02050798 0.2987423 2.0774230 0.1898281 -5.7927330 0.0000000 0.0000000 0.0477780 4.892875E-05 0.0003219248 -0.006410776 0.6193723 -1.1139440 -2.6840650 6.9441580 0.0000000 0.0000000 0.0223630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0104700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 22640.9700000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000020 0.0000000 0.0000000 5357.5450000 0.0001070 -0.0000350 0.0000090 0.0000100 0.0000200 -0.0000290 0.0000000 0.0000000 1740.3730000 0.0006250 -0.0002050 0.0000500 0.0000600 0.0001280 -0.0001300 0.0000000 0.0000000 666.6163000 0.0028300 -0.0009320 0.0002270 0.0002740 0.0005340 -0.0007520 0.0000000 0.0000000 283.6384000 0.0105300 -0.0034840 0.0008530 0.0010250 0.0021640 -0.0022120 0.0000000 0.0000000 129.7976000 0.0328810 -0.0110190 0.0026860 0.0032500 0.0063070 -0.0088930 0.0000000 0.0000000 62.6795600 0.0858840 -0.0294150 0.0072250 0.0086740 0.0183770 -0.0182620 0.0000000 0.0000000 31.5044100 0.1800300 -0.0637130 0.0155900 0.0188660 0.0360160 -0.0530410 0.0000000 0.0000000 16.2352500 0.2892240 -0.1060850 0.0263030 0.0314660 0.0694300 -0.0599390 0.0000000 0.0000000 8.5183240 0.3279100 -0.1286380 0.0317770 0.0386630 0.0719490 -0.1556420 0.0000000 0.0000000 4.5190050 0.2101980 -0.0530120 0.0124830 0.0149230 0.0577890 0.0095720 0.0000000 0.0000000 2.3665910 0.0546800 0.1740260 -0.0526270 -0.0596700 -0.1752840 0.0918980 0.0000000 0.0000000 1.2152350 0.0018530 0.3925500 -0.1140250 -0.1347060 -0.3373290 1.2567100 0.0000000 0.0000000 0.6143480 -0.0014170 0.3965140 -0.1463710 -0.1728090 -0.5644270 -1.0111150 0.0000000 0.0000000 0.3007450 -0.0009530 0.1765440 -0.0138630 -0.0806980 1.1633800 -1.3688360 0.0000000 0.0000000 0.1260040 -0.0000510 0.0191110 0.3524440 0.5542640 0.5658350 2.3777820 0.0000000 0.0000000 0.0548400 -0.0000210 0.0000750 0.5504540 0.5500070 -0.9715060 -1.1539840 0.0000000 0.0000000 0.0235570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0101200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 145.4680000 0.0004940 -0.0005050 -0.0006670 0.0008360 0.0000000 0.0000000 43.4188000 0.0041980 -0.0042930 -0.0055930 0.0084950 0.0000000 0.0000000 16.5768000 0.0189670 -0.0194750 -0.0259900 0.0334810 0.0000000 0.0000000 6.9711100 0.0584080 -0.0606310 -0.0791400 0.1270110 0.0000000 0.0000000 3.1334700 0.1376050 -0.1436610 -0.1936220 0.2482810 0.0000000 0.0000000 1.4576800 0.2314700 -0.2292940 -0.2899810 0.4455630 0.0000000 0.0000000 0.6745380 0.2965300 -0.2619730 -0.1702510 -0.5406450 0.0000000 0.0000000 0.3051620 0.3052000 -0.0530060 0.6126870 -0.8783940 0.0000000 0.0000000 0.1341130 0.2380750 0.4119990 0.4817940 1.4431180 0.0000000 0.0000000 0.0572700 0.1073860 0.4831900 -0.6794480 -0.4690810 0.0000000 0.0000000 0.0233540 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0095200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 1.4167000 1.0000000 0.0000000 0.0000000 0.0000000 0.3992000 0.0000000 1.0000000 0.0000000 0.0000000 0.1125000 0.0000000 0.0000000 1.0000000 0.0000000 0.0312800 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 0.9963000 1.0000000 0.0000000 0.0000000 0.2573000 0.0000000 1.0000000 0.0000000 0.0723600 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.5016000 1.0000000 0.0000000 0.1226400 0.0000000 1.0000000 $ TITANIUM (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ TITANIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ TITANIUM (1s,1p,1d,1f,1g,1h) a 22 $ S-TYPE FUNCTIONS 23 9 0 9317034.0000000 1.967884E-06 -1.130007E-06 2.252735E-07 -5.318433E-08 -9.711872E-08 -1.533644E-07 -1.764526E-07 0.0000000 0.0000000 1394971.0000000 1.530198E-05 -8.789416E-06 1.753631E-06 -4.139855E-07 -7.73397E-07 -1.234295E-06 -1.314401E-06 0.0000000 0.0000000 317453.1000000 8.050403E-05 -4.622623E-05 9.213052E-06 -2.175153E-06 -3.931052E-06 -6.177188E-06 -7.355464E-06 0.0000000 0.0000000 89921.0000000 0.0003400302 -0.0001954047 3.901242E-05 -9.209567E-06 -1.738323E-05 -2.787253E-05 -2.863762E-05 0.0000000 0.0000000 29338.1600000 0.001238349 -0.0007117 0.0001419184 -3.350761E-05 -5.986536E-05 -9.355199E-05 -0.0001156551 0.0000000 0.0000000 10592.6600000 0.004028475 -0.002321755 0.0004648635 -0.0001097393 -0.0002095853 -0.0003378352 -0.0003330732 0.0000000 0.0000000 4132.0560000 0.01192508 -0.006899511 0.001383544 -0.0003267006 -0.0005756482 -0.0008935475 -0.001155156 0.0000000 0.0000000 1714.2350000 0.03215601 -0.01883765 0.003827354 -0.0009036567 -0.001751595 -0.002842353 -0.002659832 0.0000000 0.0000000 747.9151000 0.0777862 -0.04663976 0.009639191 -0.002277257 -0.00393512 -0.006052332 -0.008332036 0.0000000 0.0000000 340.1991000 0.1612030 -0.1020764 0.02211719 -0.005226756 -0.0103849 -0.0170469 -0.01462611 0.0000000 0.0000000 160.2060000 0.2618826 -0.1848693 0.04314954 -0.01021707 -0.0169110 -0.02549806 -0.0403089 0.0000000 0.0000000 77.5885100 0.2766541 -0.2479601 0.06703481 -0.01591468 -0.03410989 -0.05791149 -0.03745842 0.0000000 0.0000000 38.0448900 0.1442968 -0.1634863 0.04946424 -0.01182814 -0.01220437 -0.01271791 -0.07375959 0.0000000 0.0000000 17.3536200 0.06993131 0.1779147 -0.08333456 0.02011999 0.01397535 0.006260762 0.1443268 0.0000000 0.0000000 8.6420620 0.1259449 0.5351738 -0.3384435 0.08526584 0.2176212 0.4080306 0.2119031 0.0000000 0.0000000 4.3044040 0.0902583 0.3752822 -0.3674069 0.09693489 0.09532708 0.1284258 0.7474187 0.0000000 0.0000000 1.9377180 0.01200401 0.05217038 0.2247056 -0.07082672 0.01782524 -0.1231286 -2.0310800 0.0000000 0.0000000 0.9365940 -0.0003976168 -0.003863192 0.6878815 -0.2359740 -1.0163420 -2.2673310 0.1922693 0.0000000 0.0000000 0.4326240 0.0001425444 0.0002845374 0.3594435 -0.2629613 0.3107026 2.8075070 2.2877680 0.0000000 0.0000000 0.1073520 -4.196664E-05 -0.0003500414 0.01933695 0.3011214 1.9917860 -0.3028009 -5.1681350 0.0000000 0.0000000 0.0520340 4.824213E-05 0.0003192906 -0.005997819 0.6125074 -1.1429550 -2.0712270 6.4603230 0.0000000 0.0000000 0.0240380 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0111000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 25537.3300000 0.0000120 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030 0.0000000 0.0000000 6042.2430000 0.0001040 -0.0000350 0.0000080 0.0000100 0.0000200 -0.0000280 0.0000000 0.0000000 1962.6530000 0.0006070 -0.0002030 0.0000490 0.0000610 0.0001260 -0.0001340 0.0000000 0.0000000 751.7338000 0.0027510 -0.0009250 0.0002210 0.0002750 0.0005260 -0.0007360 0.0000000 0.0000000 319.8833000 0.0102660 -0.0034700 0.0008360 0.0010340 0.0021510 -0.0022930 0.0000000 0.0000000 146.4300000 0.0321800 -0.0110200 0.0026410 0.0032830 0.0062570 -0.0087520 0.0000000 0.0000000 70.7486100 0.0844860 -0.0295770 0.0071510 0.0088290 0.0184550 -0.0192260 0.0000000 0.0000000 35.5908800 0.1783320 -0.0645740 0.0155300 0.0193080 0.0362470 -0.0525890 0.0000000 0.0000000 18.3689300 0.2885740 -0.1084580 0.0264790 0.0326120 0.0709200 -0.0658940 0.0000000 0.0000000 9.6586550 0.3287580 -0.1319100 0.0319800 0.0399770 0.0718270 -0.1481120 0.0000000 0.0000000 5.1367300 0.2115410 -0.0530890 0.0125610 0.0152990 0.0592010 -0.0241240 0.0000000 0.0000000 2.6988720 0.0555190 0.1781250 -0.0529940 -0.0626200 -0.1842720 0.1769790 0.0000000 0.0000000 1.3897030 0.0020200 0.3957010 -0.1130390 -0.1382880 -0.3296530 1.1584280 0.0000000 0.0000000 0.7031630 -0.0014290 0.3927280 -0.1436980 -0.1763480 -0.5457640 -0.9634580 0.0000000 0.0000000 0.3441230 -0.0009410 0.1744770 -0.0103360 -0.0554040 1.1454310 -1.3245080 0.0000000 0.0000000 0.1413610 -0.0000530 0.0189460 0.3547360 0.5592910 0.5526250 2.2913730 0.0000000 0.0000000 0.0608630 -0.0000170 -0.0003280 0.5481010 0.5331150 -0.9642600 -1.1129320 0.0000000 0.0000000 0.0259070 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0110300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 196.9490000 0.0003820 -0.0003880 -0.0006220 -0.0006960 0.0000000 0.0000000 58.8372000 0.0033680 -0.0034280 -0.0054930 -0.0070890 0.0000000 0.0000000 22.5654000 0.0162420 -0.0165980 -0.0269680 -0.0310130 0.0000000 0.0000000 9.5756600 0.0523770 -0.0541720 -0.0895330 -0.1200550 0.0000000 0.0000000 4.3185900 0.1299280 -0.1366600 -0.2283740 -0.2789100 0.0000000 0.0000000 2.0232700 0.2312330 -0.2294490 -0.3312580 -0.3789610 0.0000000 0.0000000 0.9467780 0.3035610 -0.2549950 -0.1063490 0.5737430 0.0000000 0.0000000 0.4338760 0.3092680 -0.0476610 0.6310360 0.7279500 0.0000000 0.0000000 0.1922740 0.2316440 0.3948800 0.3966210 -1.2976560 0.0000000 0.0000000 0.0815020 0.1015400 0.4964530 -0.6180090 0.3203760 0.0000000 0.0000000 0.0322850 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0127900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 2.2626000 1.0000000 0.0000000 0.0000000 0.0000000 0.6418000 0.0000000 1.0000000 0.0000000 0.0000000 0.1821000 0.0000000 0.0000000 1.0000000 0.0000000 0.0554100 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 1.5732000 1.0000000 0.0000000 0.0000000 0.4002000 0.0000000 1.0000000 0.0000000 0.1256600 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 0.8721000 1.0000000 0.0000000 0.2724200 0.0000000 1.0000000 $ VANADIUM (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ VANADIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ VANADIUM (1s,1p,1d,1f,1g,1h) a 23 $ S-TYPE FUNCTIONS 23 9 0 10251780.0000000 1.966291E-06 -1.100923E-06 2.278854E-07 -5.275948E-08 -1.003479E-07 -1.592148E-07 -1.885199E-07 0.0000000 0.0000000 1534920.0000000 1.528967E-05 -8.56325E-06 1.773942E-06 -4.107129E-07 -7.997061E-07 -1.278305E-06 -1.39455E-06 0.0000000 0.0000000 349300.9000000 8.043932E-05 -4.503678E-05 9.319992E-06 -2.157711E-06 -4.060397E-06 -6.420097E-06 -7.881519E-06 0.0000000 0.0000000 98942.0500000 0.0003397617 -0.0001903808 3.946449E-05 -9.13722E-06 -1.79807E-05 -2.883633E-05 -3.027981E-05 0.0000000 0.0000000 32281.3600000 0.001237405 -0.0006934284 0.000143572 -3.323885E-05 -6.18137E-05 -9.73589E-05 -0.000124316 0.0000000 0.0000000 11655.2700000 0.00402574 -0.002262429 0.0004702911 -0.0001088925 -0.0002168915 -0.0003491402 -0.0003507231 0.0000000 0.0000000 4546.5480000 0.01191912 -0.006724991 0.001399998 -0.0003241407 -0.0005942417 -0.0009316194 -0.00124644 0.0000000 0.0000000 1886.1850000 0.03215431 -0.01837325 0.003874111 -0.0008972319 -0.001814506 -0.002934959 -0.00278742 0.0000000 0.0000000 822.9417000 0.07785452 -0.0455526 0.009765942 -0.002262105 -0.004064807 -0.006333703 -0.009045618 0.0000000 0.0000000 374.3439000 0.1616367 -0.09996969 0.02244179 -0.005203068 -0.01079223 -0.01760698 -0.01522967 0.0000000 0.0000000 176.3069000 0.2634194 -0.1819111 0.04390091 -0.01019123 -0.01752264 -0.02696848 -0.04437496 0.0000000 0.0000000 85.4066100 0.2799986 -0.2458744 0.06843462 -0.0159482 -0.03573873 -0.05982079 -0.03793507 0.0000000 0.0000000 41.9043500 0.1473474 -0.1638089 0.0509650 -0.01193588 -0.01263079 -0.01545613 -0.08564216 0.0000000 0.0000000 19.1552500 0.06826405 0.1795843 -0.0853594 0.02018344 0.01393494 0.01103001 0.1715635 0.0000000 0.0000000 9.5716170 0.1194436 0.5389547 -0.3474804 0.08610071 0.2305046 0.4234006 0.2192374 0.0000000 0.0000000 4.7800860 0.08507582 0.3749098 -0.3672368 0.09487917 0.0936574 0.1454088 0.8190393 0.0000000 0.0000000 2.1618600 0.01125814 0.05200269 0.2385408 -0.07309753 0.00782896 -0.2197140 -2.4396980 0.0000000 0.0000000 1.0427110 -0.0003353521 -0.003775873 0.6888178 -0.2349632 -1.0538540 -2.1943290 0.9048685 0.0000000 0.0000000 0.4802820 0.0001070571 0.0001686888 0.3509919 -0.2500297 0.3865591 2.8574410 1.7069230 0.0000000 0.0000000 0.1176380 -2.979622E-05 -0.0003063802 0.01826144 0.3026096 1.9257830 -0.5832475 -4.6758140 0.0000000 0.0000000 0.0561740 4.672816E-05 0.0003238096 -0.005541134 0.6061635 -1.1464290 -1.6928450 6.0487340 0.0000000 0.0000000 0.0256610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0117200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 28563.3200000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000020 -0.0000030 0.0000000 0.0000000 6757.1910000 0.0001010 -0.0000340 0.0000080 0.0000100 0.0000200 -0.0000290 0.0000000 0.0000000 2194.6520000 0.0005920 -0.0002020 0.0000490 0.0000600 0.0001290 -0.0001410 0.0000000 0.0000000 840.5257000 0.0026900 -0.0009200 0.0002210 0.0002750 0.0005360 -0.0007730 0.0000000 0.0000000 357.6666000 0.0100630 -0.0034590 0.0008380 0.0010330 0.0022030 -0.0024220 0.0000000 0.0000000 163.7534000 0.0316540 -0.0110250 0.0026560 0.0032960 0.0064280 -0.0092670 0.0000000 0.0000000 79.1446600 0.0834780 -0.0297320 0.0072330 0.0088960 0.0190710 -0.0205550 0.0000000 0.0000000 39.8385800 0.1772260 -0.0653490 0.0158080 0.0196130 0.0377120 -0.0564850 0.0000000 0.0000000 20.5853600 0.2883980 -0.1105270 0.0271720 0.0333180 0.0742670 -0.0714930 0.0000000 0.0000000 10.8430700 0.3294320 -0.1345370 0.0328010 0.0410090 0.0752600 -0.1577910 0.0000000 0.0000000 5.7779690 0.2121300 -0.0524370 0.0123380 0.0149590 0.0609980 -0.0215520 0.0000000 0.0000000 3.0431700 0.0558820 0.1822160 -0.0554180 -0.0642560 -0.2009760 0.2379500 0.0000000 0.0000000 1.5702390 0.0020970 0.3980180 -0.1156040 -0.1418170 -0.3453430 1.1318370 0.0000000 0.0000000 0.7949750 -0.0014710 0.3891530 -0.1390920 -0.1739660 -0.5018350 -1.0891800 0.0000000 0.0000000 0.3889800 -0.0009480 0.1727170 0.0006820 -0.0411320 1.1436310 -1.1257730 0.0000000 0.0000000 0.1573270 -0.0000550 0.0187460 0.3520090 0.5639950 0.5044870 2.1681890 0.0000000 0.0000000 0.0665660 -0.0000130 -0.0005940 0.5422050 0.5238960 -0.9441030 -1.1102630 0.0000000 0.0000000 0.0278610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0116600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 238.0090000 0.0003500 -0.0003700 -0.0005750 0.0007340 0.0000000 0.0000000 71.1896000 0.0031300 -0.0033170 -0.0051570 0.0072580 0.0000000 0.0000000 27.3946000 0.0154780 -0.0164740 -0.0259290 0.0339580 0.0000000 0.0000000 11.7173000 0.0508290 -0.0548390 -0.0880590 0.1298550 0.0000000 0.0000000 5.3248000 0.1275480 -0.1408390 -0.2311790 0.3316480 0.0000000 0.0000000 2.5169800 0.2304470 -0.2395530 -0.3383520 0.3569830 0.0000000 0.0000000 1.1907500 0.3040580 -0.2519100 -0.0850300 -0.6934390 0.0000000 0.0000000 0.5518090 0.3083660 -0.0261060 0.6267990 -0.5768500 0.0000000 0.0000000 0.2469260 0.2290220 0.3877700 0.3834730 1.2280290 0.0000000 0.0000000 0.1051000 0.1013600 0.4867240 -0.6102620 -0.3167410 0.0000000 0.0000000 0.0413930 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0163000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 3.0648000 1.0000000 0.0000000 0.0000000 0.0000000 0.8840000 0.0000000 1.0000000 0.0000000 0.0000000 0.2550000 0.0000000 0.0000000 1.0000000 0.0000000 0.0818500 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 2.1538000 1.0000000 0.0000000 0.0000000 0.5645000 0.0000000 1.0000000 0.0000000 0.1933900 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.3165000 1.0000000 0.0000000 0.4711900 0.0000000 1.0000000 $ CHROMIUM (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ CHROMIUM (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ CHROMIUM (1s,1p,1d,1f,1g,1h) a 24 $ S-TYPE FUNCTIONS 23 9 0 11016640.0000000 2.002522E-06 -1.118844E-06 2.358227E-07 -5.343793E-08 -1.038573E-07 -1.671645E-07 -2.018526E-07 0.0000000 0.0000000 1649423.0000000 1.557145E-05 -8.70279E-06 1.83614E-06 -4.166295E-07 -8.291687E-07 -1.331951E-06 -1.476099E-06 0.0000000 0.0000000 375358.9000000 8.192146E-05 -4.576974E-05 9.643686E-06 -2.183977E-06 -4.198902E-06 -6.764614E-06 -8.479016E-06 0.0000000 0.0000000 106323.6000000 0.0003460132 -0.0001934803 4.085166E-05 -9.275174E-06 -1.865777E-05 -2.994507E-05 -3.186673E-05 0.0000000 0.0000000 34689.7600000 0.001260141 -0.0007046922 0.0001485404 -3.361788E-05 -6.386131E-05 -0.000102993 -0.0001344019 0.0000000 0.0000000 12524.8300000 0.004099273 -0.002299139 0.0004868639 -0.0001106225 -0.0002252576 -0.0003611865 -0.0003665342 0.0000000 0.0000000 4885.7520000 0.01213424 -0.006833193 0.001448156 -0.0003275214 -0.0006131653 -0.0009903414 -0.001355222 0.0000000 0.0000000 2026.9180000 0.03271636 -0.01866493 0.004010503 -0.0009122671 -0.001886356 -0.003022002 -0.002884635 0.0000000 0.0000000 884.3645000 0.07912296 -0.04624835 0.01009579 -0.002281936 -0.004185316 -0.006778242 -0.009908511 0.0000000 0.0000000 402.3170000 0.1638397 -0.1013820 0.02321493 -0.005294506 -0.01123172 -0.01798719 -0.01547488 0.0000000 0.0000000 189.5271000 0.2655107 -0.1839390 0.04524056 -0.01022548 -0.01791544 -0.02926094 -0.04925232 0.0000000 0.0000000 91.8609500 0.2789671 -0.2469356 0.07025001 -0.01618464 -0.03714198 -0.05950832 -0.03533906 0.0000000 0.0000000 45.1247600 0.1444466 -0.1597390 0.05032135 -0.01124211 -0.01126485 -0.02030054 -0.09963499 0.0000000 0.0000000 20.6251200 0.06941606 0.1940936 -0.09350992 0.02096236 0.01522975 0.02995049 0.2140183 0.0000000 0.0000000 10.3197300 0.1195153 0.5461479 -0.3650249 0.09050667 0.2458640 0.4202560 0.2137561 0.0000000 0.0000000 5.1577230 0.08084582 0.3610571 -0.3530889 0.08642079 0.07882802 0.1844826 0.8609798 0.0000000 0.0000000 2.3126280 0.009975024 0.04658647 0.2829720 -0.0785363 -0.01862956 -0.4526654 -2.9258430 0.0000000 0.0000000 1.1030790 -0.000286577 -0.003493969 0.7001955 -0.2526007 -1.0962620 -1.8921570 1.9665580 0.0000000 0.0000000 0.4980420 0.0001176051 0.0002600074 0.3067473 -0.2133579 0.5510966 2.8485940 0.7515651 0.0000000 0.0000000 0.1182470 -2.164013E-05 -0.00024401 0.01083139 0.3577908 1.8947270 -1.1247750 -4.1073970 0.0000000 0.0000000 0.0573560 5.032702E-05 0.0003266435 -0.001458427 0.5691145 -1.3157730 -0.9810669 5.7017810 0.0000000 0.0000000 0.0257600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0115700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 31539.8900000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 0.0000000 7460.2340000 0.0001000 -0.0000350 0.0000080 0.0000100 0.0000210 -0.0000310 0.0000000 0.0000000 2422.6220000 0.0005870 -0.0002030 0.0000480 0.0000610 0.0001340 -0.0001500 0.0000000 0.0000000 927.7547000 0.0026670 -0.0009260 0.0002180 0.0002770 0.0005590 -0.0008150 0.0000000 0.0000000 394.8041000 0.0099910 -0.0034870 0.0008270 0.0010410 0.0022970 -0.0025830 0.0000000 0.0000000 180.8027000 0.0314930 -0.0111410 0.0026260 0.0033380 0.0067270 -0.0098130 0.0000000 0.0000000 87.4239300 0.0832660 -0.0301280 0.0071720 0.0090130 0.0199900 -0.0221160 0.0000000 0.0000000 44.0342700 0.1773280 -0.0664840 0.0157380 0.0200130 0.0397890 -0.0602960 0.0000000 0.0000000 22.7770400 0.2892300 -0.1128540 0.0271540 0.0340000 0.0784260 -0.0781870 0.0000000 0.0000000 12.0154700 0.3296730 -0.1367850 0.0326310 0.0419930 0.0798820 -0.1674430 0.0000000 0.0000000 6.4117510 0.2108870 -0.0500570 0.0114930 0.0138040 0.0609720 -0.0135230 0.0000000 0.0000000 3.3811360 0.0551740 0.1884690 -0.0560770 -0.0662750 -0.2226880 0.3066960 0.0000000 0.0000000 1.7470540 0.0022300 0.4004550 -0.1142520 -0.1461070 -0.3668130 1.0907830 0.0000000 0.0000000 0.8850040 -0.0012840 0.3843320 -0.1337370 -0.1694750 -0.4471090 -1.2345450 0.0000000 0.0000000 0.4330280 -0.0008540 0.1695200 0.0034730 -0.0285870 1.1518010 -0.9015550 0.0000000 0.0000000 0.1734150 -0.0000460 0.0182570 0.3451660 0.5663070 0.4413050 2.0482660 0.0000000 0.0000000 0.0726080 -0.0000120 -0.0007430 0.5418440 0.5156880 -0.9140660 -1.1039840 0.0000000 0.0000000 0.0299150 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0123300 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 268.0400000 0.0003600 -0.0004070 -0.0005820 0.0008280 0.0000000 0.0000000 80.2223000 0.0032360 -0.0036770 -0.0052760 0.0080720 0.0000000 0.0000000 30.8950000 0.0161530 -0.0184220 -0.0267230 0.0389600 0.0000000 0.0000000 13.2481000 0.0534180 -0.0620500 -0.0920120 0.1497060 0.0000000 0.0000000 6.0407700 0.1335240 -0.1589460 -0.2423410 0.3879330 0.0000000 0.0000000 2.8615900 0.2386370 -0.2629000 -0.3383560 0.2970340 0.0000000 0.0000000 1.3554500 0.3094550 -0.2438830 -0.0138860 -0.8758060 0.0000000 0.0000000 0.6282480 0.3056910 0.0377400 0.6731700 -0.2958520 0.0000000 0.0000000 0.2806230 0.2182890 0.4270640 0.2610890 1.2044240 0.0000000 0.0000000 0.1186680 0.0896930 0.4428120 -0.6613960 -0.5298930 0.0000000 0.0000000 0.0459310 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0177800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 3.7611000 1.0000000 0.0000000 0.0000000 0.0000000 1.0928000 0.0000000 1.0000000 0.0000000 0.0000000 0.3175000 0.0000000 0.0000000 1.0000000 0.0000000 0.1037300 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 2.6143000 1.0000000 0.0000000 0.0000000 0.6951000 0.0000000 1.0000000 0.0000000 0.2454500 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 1.6775000 1.0000000 0.0000000 0.6329200 0.0000000 1.0000000 $ MANGANESE (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ MANGANESE (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ MANGANESE (1s,1p,1d,1f,1g,1h) a 25 $ S-TYPE FUNCTIONS 23 9 0 12210500.0000000 2.018537E-06 -9.633574E-07 2.316977E-07 -5.127786E-08 -1.017421E-07 -1.64232E-07 -2.001522E-07 0.0000000 0.0000000 1828157.0000000 1.569638E-05 -7.493672E-06 1.803633E-06 -3.991995E-07 -8.110718E-07 -1.314241E-06 -1.478765E-06 0.0000000 0.0000000 416030.3000000 8.257853E-05 -3.941004E-05 9.476176E-06 -2.097137E-06 -4.116344E-06 -6.63284E-06 -8.372432E-06 0.0000000 0.0000000 117843.6000000 0.0003488107 -0.0001666155 4.012553E-05 -8.881375E-06 -1.823899E-05 -2.96042E-05 -3.208892E-05 0.0000000 0.0000000 38448.1400000 0.001270414 -0.0006069041 0.000145987 -3.230705E-05 -6.265924E-05 -0.0001007673 -0.0001321413 0.0000000 0.0000000 13881.7100000 0.004133905 -0.001981108 0.0004782368 -0.0001058611 -0.0002200741 -0.0003579039 -0.0003714493 0.0000000 0.0000000 5415.0020000 0.01224366 -0.005893486 0.001424063 -0.0003151614 -0.0006024678 -0.0009666897 -0.001326456 0.0000000 0.0000000 2246.4600000 0.0330604 -0.01613849 0.003942807 -0.0008730066 -0.0018430 -0.003005179 -0.002951265 0.0000000 0.0000000 980.1463000 0.08019877 -0.04018929 0.009952411 -0.002203528 -0.004127938 -0.006605816 -0.009655762 0.0000000 0.0000000 445.8952000 0.1671550 -0.08903423 0.0229242 -0.005081761 -0.01100471 -0.0180382 -0.01616919 0.0000000 0.0000000 210.0558000 0.2743977 -0.1646993 0.04501638 -0.009988834 -0.0179012 -0.02853084 -0.04776647 0.0000000 0.0000000 101.8046000 0.2963690 -0.2288840 0.07048742 -0.01570961 -0.03676227 -0.06124413 -0.04049212 0.0000000 0.0000000 50.0112600 0.1592852 -0.1560684 0.05291064 -0.01183955 -0.01301427 -0.01893791 -0.09389925 0.0000000 0.0000000 22.9393900 0.05681818 0.1882585 -0.08983951 0.02031039 0.01478153 0.01888653 0.1920182 0.0000000 0.0000000 11.5226400 0.0827899 0.5512725 -0.3626155 0.08593055 0.2391713 0.4329357 0.2440487 0.0000000 0.0000000 5.7763380 0.05840628 0.3755111 -0.3621266 0.08897427 0.08964957 0.1661622 0.8589060 0.0000000 0.0000000 2.6259590 0.007343047 0.05061607 0.2656979 -0.07678891 -0.01299627 -0.3401427 -2.7931450 0.0000000 0.0000000 1.2603220 -0.0002934793 -0.004926193 0.6892091 -0.2261750 -1.0513300 -2.0393200 1.5640690 0.0000000 0.0000000 0.5771300 -4.562245E-05 -0.0006126838 0.3337072 -0.2271869 0.4478536 2.7946610 1.1184620 0.0000000 0.0000000 0.1365820 -9.934988E-06 -0.0002821975 0.01594677 0.3003127 1.8048060 -0.7303582 -4.0546640 0.0000000 0.0000000 0.0635350 2.391143E-05 0.0003009192 -0.004614546 0.5953419 -1.0710260 -1.4080030 5.4620540 0.0000000 0.0000000 0.0285210 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0128000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 35005.1200000 0.0000110 -0.0000040 -0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 0.0000000 8279.4620000 0.0000980 -0.0000340 -0.0000080 0.0000100 0.0000210 -0.0000320 0.0000000 0.0000000 2688.4650000 0.0005720 -0.0001990 -0.0000460 0.0000610 0.0001380 -0.0001650 0.0000000 0.0000000 1029.4900000 0.0026040 -0.0009070 -0.0002080 0.0002780 0.0005680 -0.0008520 0.0000000 0.0000000 438.0708000 0.0097790 -0.0034250 -0.0007920 0.0010520 0.0023680 -0.0028640 0.0000000 0.0000000 200.6153000 0.0309380 -0.0109850 -0.0025220 0.0033660 0.0068870 -0.0103380 0.0000000 0.0000000 97.0076900 0.0821940 -0.0298560 -0.0069280 0.0091930 0.0208050 -0.0249200 0.0000000 0.0000000 48.8705200 0.1761490 -0.0663660 -0.0152920 0.0204040 0.0412070 -0.0639080 0.0000000 0.0000000 25.2928100 0.2891330 -0.1135040 -0.0266110 0.0352770 0.0829490 -0.0917040 0.0000000 0.0000000 13.3538200 0.3309560 -0.1379910 -0.0319780 0.0429860 0.0823300 -0.1688330 0.0000000 0.0000000 7.1317860 0.2122180 -0.0493550 -0.0112220 0.0147830 0.0676490 -0.0457170 0.0000000 0.0000000 3.7643650 0.0552270 0.1912420 0.0549880 -0.0708510 -0.2505870 0.4475430 0.0000000 0.0000000 1.9462650 0.0012070 0.4023550 0.1104650 -0.1488630 -0.3787840 1.0445440 0.0000000 0.0000000 0.9854550 -0.0023550 0.3821160 0.1281620 -0.1726610 -0.3965170 -1.4857210 0.0000000 0.0000000 0.4818650 -0.0013200 0.1681990 -0.0029800 -0.0048570 1.1501120 -0.5306040 0.0000000 0.0000000 0.1892120 -0.0000940 0.0179050 -0.3368240 0.5718810 0.3830850 1.8217180 0.0000000 0.0000000 0.0779800 -0.0000070 -0.0009580 -0.5424410 0.5013280 -0.8923280 -1.0684500 0.0000000 0.0000000 0.0316850 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0128700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 301.4270000 0.0003610 -0.0003670 -0.0005810 -0.0007460 0.0000000 0.0000000 90.3288000 0.0032590 -0.0033310 -0.0053040 -0.0068580 0.0000000 0.0000000 34.8337000 0.0164190 -0.0168130 -0.0270190 -0.0350360 0.0000000 0.0000000 14.9770000 0.0547600 -0.0569290 -0.0940670 -0.1265920 0.0000000 0.0000000 6.8498300 0.1367270 -0.1457700 -0.2469380 -0.3598640 0.0000000 0.0000000 3.2521700 0.2424190 -0.2466730 -0.3420510 -0.3065310 0.0000000 0.0000000 1.5430900 0.3103760 -0.2342270 -0.0146210 0.7526320 0.0000000 0.0000000 0.7156410 0.3021700 0.0233200 0.6120700 0.4176590 0.0000000 0.0000000 0.3193230 0.2135730 0.3875770 0.3201120 -1.0728320 0.0000000 0.0000000 0.1344280 0.0890940 0.4676950 -0.5609790 0.2000430 0.0000000 0.0000000 0.0515700 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0197800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 4.4646000 1.0000000 0.0000000 0.0000000 0.0000000 1.3133000 0.0000000 1.0000000 0.0000000 0.0000000 0.3863000 0.0000000 0.0000000 1.0000000 0.0000000 0.1282900 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 3.1668000 1.0000000 0.0000000 0.0000000 0.8651000 0.0000000 1.0000000 0.0000000 0.3184100 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.0003000 1.0000000 0.0000000 0.7767100 0.0000000 1.0000000 $ IRON (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ IRON (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ IRON (1s,1p,1d,1f,1g,1h) a 26 $ S-TYPE FUNCTIONS 23 9 0 0.1327714E+08 1.976511E-06 -1.020185E-06 2.340322E-07 -5.062297E-08 -9.957952E-08 -1.678013E-07 -1.97919E-07 0.0000000 0.0000000 1987888.0000000 1.536912E-05 -7.935347E-06 1.821727E-06 -3.940586E-07 -7.925506E-07 -1.337004E-06 -1.454458E-06 0.0000000 0.0000000 452387.1000000 8.085571E-05 -4.173309E-05 9.571315E-06 -2.07034E-06 -4.031635E-06 -6.790249E-06 -8.296892E-06 0.0000000 0.0000000 128143.7000000 0.0003415253 -0.0001764249 4.052652E-05 -8.766406E-06 -1.780938E-05 -3.005871E-05 -3.147678E-05 0.0000000 0.0000000 41809.1700000 0.001243883 -0.0006426379 0.0001474531 -3.189537E-05 -6.14201E-05 -0.0001033899 -0.0001312505 0.0000000 0.0000000 15095.3300000 0.004047547 -0.00209744 0.0004830333 -0.0001044911 -0.00021473 -0.0003626365 -0.0003631851 0.0000000 0.0000000 5888.4380000 0.01198848 -0.00623875 0.001438609 -0.0003112113 -0.0005912544 -0.0009947359 -0.001321103 0.0000000 0.0000000 2442.8760000 0.03237358 -0.01707492 0.003983915 -0.0008620181 -0.001797193 -0.003038134 -0.002874345 0.0000000 0.0000000 1065.8570000 0.07854828 -0.0424857 0.01006355 -0.002178129 -0.004061089 -0.006831095 -0.009655667 0.0000000 0.0000000 484.9096000 0.1637396 -0.09392294 0.0232061 -0.00502697 -0.01073419 -0.01819172 -0.01565078 0.0000000 0.0000000 228.4585000 0.2687335 -0.1730554 0.0456678 -0.009908113 -0.01773464 -0.02987575 -0.0481821 0.0000000 0.0000000 110.7453000 0.2896317 -0.2386626 0.07169322 -0.01561357 -0.03586338 -0.06129076 -0.03801945 0.0000000 0.0000000 54.4311600 0.1554235 -0.1623971 0.05421018 -0.01187731 -0.01374002 -0.02302594 -0.09789664 0.0000000 0.0000000 25.0109600 0.06284331 0.1869345 -0.09163776 0.02031246 0.01645324 0.02701671 0.1990898 0.0000000 0.0000000 12.5926200 0.09927972 0.5495686 -0.3693219 0.08560291 0.2322749 0.4229967 0.2020013 0.0000000 0.0000000 6.3232020 0.06931444 0.3723118 -0.3616033 0.08702717 0.09256802 0.2153088 0.9776064 0.0000000 0.0000000 2.8833840 0.008885666 0.05057065 0.2734191 -0.07758197 -0.03322957 -0.4343164 -3.0035790 0.0000000 0.0000000 1.3828680 -0.00027762 -0.004072645 0.6889090 -0.2214919 -0.9860290 -1.9503480 1.8016620 0.0000000 0.0000000 0.6322010 1.27159E-06 -0.0002732199 0.3294179 -0.2196263 0.4046445 2.7202330 0.9747971 0.0000000 0.0000000 0.1492380 -1.537759E-05 -0.0002612296 0.01558687 0.2869893 1.6888890 -0.6123241 -3.8975570 0.0000000 0.0000000 0.0684940 2.552339E-05 0.0002547393 -0.004161049 0.5927434 -0.8479093 -1.4683290 5.2279090 0.0000000 0.0000000 0.0303810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0134800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 38282.0500000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 0.0000000 9061.5560000 0.0000970 -0.0000340 0.0000070 0.0000110 0.0000220 -0.0000330 0.0000000 0.0000000 2944.4500000 0.0005660 -0.0001990 0.0000440 0.0000660 0.0001470 -0.0001780 0.0000000 0.0000000 1128.1580000 0.0025750 -0.0009110 0.0001970 0.0002950 0.0005980 -0.0008800 0.0000000 0.0000000 480.3380000 0.0096760 -0.0034370 0.0007510 0.0011340 0.0025270 -0.0030750 0.0000000 0.0000000 220.1368000 0.0306440 -0.0110420 0.0023910 0.0035850 0.0072600 -0.0107140 0.0000000 0.0000000 106.5482000 0.0815530 -0.0300610 0.0065950 0.0099500 0.0223000 -0.0269530 0.0000000 0.0000000 53.7426200 0.1752450 -0.0670490 0.0145700 0.0218100 0.0435920 -0.0662790 0.0000000 0.0000000 27.8631800 0.2884650 -0.1150700 0.0255290 0.0386610 0.0898240 -0.1011440 0.0000000 0.0000000 14.7438200 0.3307340 -0.1399170 0.0304850 0.0456280 0.0863280 -0.1704670 0.0000000 0.0000000 7.8933510 0.2127700 -0.0494800 0.0108530 0.0179580 0.0797000 -0.0837750 0.0000000 0.0000000 4.1794970 0.0562030 0.1917090 -0.0523850 -0.0815930 -0.2943090 0.6056490 0.0000000 0.0000000 2.1656690 0.0018070 0.4030120 -0.1032710 -0.1581940 -0.4046430 0.9572390 0.0000000 0.0000000 1.0972400 -0.0019990 0.3807170 -0.1212410 -0.1890710 -0.3242020 -1.7348360 0.0000000 0.0000000 0.5360850 -0.0011550 0.1693050 0.0008400 0.0446210 1.1898370 -0.0978650 0.0000000 0.0000000 0.2023740 -0.0000790 0.0178720 0.3272880 0.6116920 0.2280980 1.5748130 0.0000000 0.0000000 0.0817420 -0.0000030 -0.0014330 0.5442260 0.4461700 -0.8474340 -1.0818170 0.0000000 0.0000000 0.0326620 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0130500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 338.5060000 0.0003560 -0.0003910 -0.0005650 -0.0008160 0.0000000 0.0000000 101.4920000 0.0032290 -0.0035760 -0.0051850 -0.0071240 0.0000000 0.0000000 39.1867000 0.0164140 -0.0181910 -0.0266110 -0.0385600 0.0000000 0.0000000 16.9034000 0.0551330 -0.0620900 -0.0930790 -0.1335670 0.0000000 0.0000000 7.7629600 0.1375020 -0.1592870 -0.2482970 -0.4152110 0.0000000 0.0000000 3.6988700 0.2425950 -0.2697760 -0.3498230 -0.2793690 0.0000000 0.0000000 1.7596300 0.3085230 -0.2389970 0.0369220 0.9276650 0.0000000 0.0000000 0.8166510 0.2998140 0.0619850 0.6494720 0.1855890 0.0000000 0.0000000 0.3638210 0.2150480 0.4136570 0.2342380 -1.0796160 0.0000000 0.0000000 0.1525410 0.0925770 0.4348780 -0.6097450 0.4197090 0.0000000 0.0000000 0.0579910 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0220500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 5.1982000 1.0000000 0.0000000 0.0000000 0.0000000 1.5504000 0.0000000 1.0000000 0.0000000 0.0000000 0.4624000 0.0000000 0.0000000 1.0000000 0.0000000 0.1551400 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 3.7944000 1.0000000 0.0000000 0.0000000 1.0668000 0.0000000 1.0000000 0.0000000 0.4073800 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.3842000 1.0000000 0.0000000 0.9587800 0.0000000 1.0000000 $ COBALT (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ COBALT (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ COBALT (1s,1p,1d,1f,1g,1h) a 27 $ S-TYPE FUNCTIONS 23 9 0 0.1437022E+08 1.961579E-06 -1.032046E-06 2.357772E-07 -4.98388E-08 -9.633772E-08 -1.73362E-07 -1.968109E-07 0.0000000 0.0000000 2151540.0000000 1.525308E-05 -8.027614E-06 1.8353E-06 -3.879304E-07 -7.654083E-07 -1.376434E-06 -1.439789E-06 0.0000000 0.0000000 489625.7000000 8.024671E-05 -4.22193E-05 9.642951E-06 -2.038379E-06 -3.90364E-06 -7.026909E-06 -8.265947E-06 0.0000000 0.0000000 138690.3000000 0.0003389582 -0.0001784817 4.082978E-05 -8.630129E-06 -1.718665E-05 -3.089757E-05 -3.108989E-05 0.0000000 0.0000000 45249.8900000 0.001234551 -0.0006501411 0.000148563 -3.140519E-05 -5.95264E-05 -0.0001071929 -0.0001310184 0.0000000 0.0000000 16337.6200000 0.004017237 -0.002121909 0.0004866688 -0.0001028682 -0.0002070482 -0.0003721161 -0.0003577366 0.0000000 0.0000000 6373.0730000 0.01189936 -0.006311755 0.001449618 -0.0003064776 -0.0005737293 -0.001033758 -0.001321726 0.0000000 0.0000000 2643.9580000 0.03213721 -0.01727558 0.004015116 -0.0008488581 -0.001731567 -0.003111602 -0.00282163 0.0000000 0.0000000 1153.6140000 0.0779997 -0.04299353 0.0101482 -0.002146732 -0.003950029 -0.007127428 -0.009692646 0.0000000 0.0000000 524.8606000 0.1626825 -0.09507125 0.02342321 -0.004957499 -0.01033969 -0.01859372 -0.01528143 0.0000000 0.0000000 247.3069000 0.2671849 -0.1752212 0.0461722 -0.009792183 -0.01736027 -0.03148302 -0.04871094 0.0000000 0.0000000 119.9063000 0.2881411 -0.2416127 0.07262205 -0.01545065 -0.03449074 -0.06222078 -0.03611465 0.0000000 0.0000000 58.9642900 0.1548301 -0.1645933 0.0551247 -0.01181794 -0.0142204 -0.02684359 -0.1014559 0.0000000 0.0000000 27.1361600 0.06451896 0.1880060 -0.09356803 0.02031574 0.01816713 0.0349936 0.2059185 0.0000000 0.0000000 13.6891200 0.1030728 0.5505157 -0.3752066 0.08494754 0.2219044 0.4220093 0.1740209 0.0000000 0.0000000 6.8827710 0.07137991 0.3701682 -0.3595010 0.0845587 0.09496945 0.2573147 1.0618960 0.0000000 0.0000000 3.1446470 0.009131332 0.05007243 0.2821187 -0.07824438 -0.0535677 -0.5363089 -3.1875120 0.0000000 0.0000000 1.5062660 -0.0002919679 -0.003975686 0.6882851 -0.2161403 -0.9071045 -1.8561120 2.0527300 0.0000000 0.0000000 0.6872680 -5.581488E-06 -0.0002896409 0.3243680 -0.2120657 0.3491874 2.6514750 0.7962451 0.0000000 0.0000000 0.1609720 -1.732351E-05 -0.0002552515 0.01501498 0.2777048 1.5866890 -0.5228775 -3.7309490 0.0000000 0.0000000 0.0730170 2.132347E-05 0.0002182807 -0.003906005 0.5886342 -0.6425986 -1.4830860 5.0181100 0.0000000 0.0000000 0.0320710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0140900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 41961.4000000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000040 0.0000000 0.0000000 9928.3060000 0.0000950 -0.0000340 0.0000070 0.0000110 0.0000230 -0.0000330 0.0000000 0.0000000 3224.9710000 0.0005570 -0.0001980 0.0000440 0.0000690 0.0001500 -0.0001850 0.0000000 0.0000000 1235.2930000 0.0025380 -0.0009060 0.0001990 0.0003080 0.0006200 -0.0008870 0.0000000 0.0000000 525.8469000 0.0095540 -0.0034280 0.0007600 0.0011870 0.0025920 -0.0032040 0.0000000 0.0000000 240.9762000 0.0303350 -0.0110390 0.0024250 0.0037600 0.0075710 -0.0108490 0.0000000 0.0000000 116.6418000 0.0809840 -0.0301570 0.0067060 0.0104780 0.0230010 -0.0283310 0.0000000 0.0000000 58.8483400 0.1746920 -0.0675490 0.0148900 0.0230580 0.0459430 -0.0673690 0.0000000 0.0000000 30.5291000 0.2885440 -0.1164660 0.0261810 0.0410950 0.0929370 -0.1083230 0.0000000 0.0000000 16.1694300 0.3311360 -0.1414410 0.0313100 0.0485290 0.0934070 -0.1719860 0.0000000 0.0000000 8.6642360 0.2128970 -0.0487170 0.0108480 0.0188210 0.0801520 -0.1084480 0.0000000 0.0000000 4.5919430 0.0562950 0.1946550 -0.0538620 -0.0889830 -0.3177930 0.7416070 0.0000000 0.0000000 2.3810480 0.0018950 0.4041480 -0.1061120 -0.1710610 -0.4378130 0.8082640 0.0000000 0.0000000 1.2062460 -0.0019550 0.3789040 -0.1217750 -0.1897640 -0.2329460 -1.7802720 0.0000000 0.0000000 0.5888220 -0.0011260 0.1673060 0.0038630 0.0718740 1.1648970 0.0636530 0.0000000 0.0000000 0.2246580 -0.0000740 0.0177190 0.3271980 0.6049170 0.1731560 1.4742420 0.0000000 0.0000000 0.0904360 -0.0000030 -0.0012520 0.5419610 0.4357830 -0.8160710 -1.0385490 0.0000000 0.0000000 0.0358480 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0142100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 375.3200000 0.0003560 -0.0004110 -0.0005450 -0.0008270 0.0000000 0.0000000 112.6040000 0.0032390 -0.0037740 -0.0050280 -0.0070410 0.0000000 0.0000000 43.5190000 0.0165690 -0.0193160 -0.0259450 -0.0392680 0.0000000 0.0000000 18.8147000 0.0559830 -0.0664370 -0.0911040 -0.1333410 0.0000000 0.0000000 8.6649100 0.1394030 -0.1705420 -0.2453950 -0.4342300 0.0000000 0.0000000 4.1371100 0.2443780 -0.2854770 -0.3481600 -0.2565540 0.0000000 0.0000000 1.9708000 0.3081070 -0.2328840 0.0700830 0.9662400 0.0000000 0.0000000 0.9150070 0.2972660 0.0944710 0.6494450 0.1097980 0.0000000 0.0000000 0.4073700 0.2136850 0.4201780 0.1939420 -1.0470350 0.0000000 0.0000000 0.1704440 0.0934140 0.4094740 -0.6184680 0.4375990 0.0000000 0.0000000 0.0643790 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0243200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 5.9832000 1.0000000 0.0000000 0.0000000 0.0000000 1.8045000 0.0000000 1.0000000 0.0000000 0.0000000 0.5442000 0.0000000 0.0000000 1.0000000 0.0000000 0.1841600 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 4.4514000 1.0000000 0.0000000 0.0000000 1.2700000 0.0000000 1.0000000 0.0000000 0.4963100 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 2.7959000 1.0000000 0.0000000 1.1579100 0.0000000 1.0000000 $ NICKEL (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ NICKEL (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ NICKEL (1s,1p,1d,1f,1g,1h) a 28 $ S-TYPE FUNCTIONS 23 9 0 15503020.0000000 2.085023E-06 -7.298155E-07 2.453237E-07 -5.114261E-08 -9.762069E-08 -1.771733E-07 -1.988311E-07 0.0000000 0.0000000 2321071.0000000 1.621425E-05 -5.677768E-06 1.909637E-06 -3.980779E-07 -7.741142E-07 -1.397615E-06 -1.449716E-06 0.0000000 0.0000000 528180.2000000 8.530773E-05 -2.985922E-05 1.003489E-05 -2.092033E-06 -3.959746E-06 -7.203859E-06 -8.363444E-06 0.0000000 0.0000000 149604.0000000 0.0003603793 -0.0001262784 4.248835E-05 -8.856836E-06 -1.736914E-05 -3.128552E-05 -3.125532E-05 0.0000000 0.0000000 48809.0700000 0.001312632 -0.0004600252 0.0001546187 -3.223602E-05 -6.044953E-05 -0.0001102699 -0.0001327624 0.0000000 0.0000000 17622.3900000 0.004272395 -0.00150323 0.000506455 -0.0001055757 -0.0002090555 -0.0003755735 -0.0003589662 0.0000000 0.0000000 6874.2010000 0.01265994 -0.004479171 0.00150884 -0.0003146356 -0.0005834312 -0.0010679 -0.001341488 0.0000000 0.0000000 2851.8570000 0.03423065 -0.01232512 0.004178816 -0.0008714113 -0.001746713 -0.003128427 -0.002824018 0.0000000 0.0000000 1244.3340000 0.08326735 -0.03097639 0.01056668 -0.002205415 -0.004026784 -0.007410272 -0.009863607 0.0000000 0.0000000 566.1547000 0.1745758 -0.06998651 0.0243930 -0.005095517 -0.01042362 -0.01859501 -0.01523481 0.0000000 0.0000000 266.7873000 0.2898023 -0.1339256 0.04812101 -0.01008237 -0.01781172 -0.03322798 -0.04984489 0.0000000 0.0000000 129.3752000 0.3207323 -0.1966881 0.0756517 -0.0159207 -0.03466996 -0.0611844 -0.03522354 0.0000000 0.0000000 63.6516100 0.1778265 -0.1402258 0.05748534 -0.01222037 -0.01540945 -0.03286334 -0.1056424 0.0000000 0.0000000 29.3330200 0.03633007 0.1960730 -0.09783186 0.02115869 0.02086455 0.04844202 0.2138034 0.0000000 0.0000000 14.8221200 0.02089458 0.5564517 -0.3864536 0.08747304 0.2206820 0.3989880 0.1517675 0.0000000 0.0000000 7.4605130 0.01596954 0.3702167 -0.3606598 0.08511605 0.1073966 0.3379290 1.1804280 0.0000000 0.0000000 3.4135760 0.001730245 0.05396034 0.2888650 -0.08115683 -0.08310668 -0.7016224 -3.5264900 0.0000000 0.0000000 1.6328840 0.0004817365 0.004706492 0.6830917 -0.2166359 -0.8942999 -1.6944340 2.5508150 0.0000000 0.0000000 0.7435790 0.00012468 0.003736115 0.3206778 -0.2076958 0.3750141 2.5826800 0.4306461 0.0000000 0.0000000 0.1725920 2.340378E-05 -7.46805E-05 0.01651471 0.2699296 1.4967530 -0.5498758 -3.4500410 0.0000000 0.0000000 0.0774200 -1.348962E-05 9.575336E-05 0.0003124693 0.5842711 -0.5320390 -1.3945510 4.7403420 0.0000000 0.0000000 0.0337010 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0146700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 45066.6200000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040 0.0000000 0.0000000 10662.6400000 0.0000960 -0.0000350 0.0000070 0.0000140 0.0000240 0.0000360 0.0000000 0.0000000 3463.4310000 0.0005640 -0.0002020 0.0000410 0.0000840 0.0001550 0.0001990 0.0000000 0.0000000 1326.6240000 0.0025700 -0.0009250 0.0001860 0.0003710 0.0006460 0.0009590 0.0000000 0.0000000 564.7414000 0.0096770 -0.0034990 0.0007120 0.0014600 0.0026890 0.0034630 0.0000000 0.0000000 258.8288000 0.0307420 -0.0112800 0.0022690 0.0045370 0.0078990 0.0117560 0.0000000 0.0000000 125.3115000 0.0820650 -0.0308190 0.0062910 0.0129220 0.0239120 0.0306900 0.0000000 0.0000000 63.2423300 0.1768450 -0.0690360 0.0139340 0.0277660 0.0480060 0.0730810 0.0000000 0.0000000 32.8240600 0.2911620 -0.1187330 0.0245310 0.0509560 0.0962130 0.1168270 0.0000000 0.0000000 17.3969200 0.3308160 -0.1424430 0.0287700 0.0567450 0.0975820 0.1911630 0.0000000 0.0000000 9.3243940 0.2088190 -0.0431070 0.0087810 0.0241190 0.0770220 0.1065430 0.0000000 0.0000000 4.9388390 0.0537390 0.2034990 -0.0517310 -0.1250870 -0.3601360 -0.9499240 0.0000000 0.0000000 2.5620250 0.0017090 0.4062280 -0.0959450 -0.2065410 -0.4455890 -0.5636050 0.0000000 0.0000000 1.2992940 -0.0017980 0.3709380 -0.1106750 -0.2149830 -0.1165380 1.9346110 0.0000000 0.0000000 0.6346780 -0.0010460 0.1643120 0.0027270 0.2078190 1.1705030 -0.5101770 0.0000000 0.0000000 0.2322620 -0.0000620 0.0172650 0.3150270 0.6385420 -0.0389310 -1.1722970 0.0000000 0.0000000 0.0915460 0.0000000 -0.0016820 0.5428100 0.3262840 -0.7688140 1.0158980 0.0000000 0.0000000 0.0356430 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0138800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 414.3427000 0.0003500 -0.0003620 -0.0005290 -0.0007870 0.0000000 0.0000000 124.3926000 0.0032000 -0.0033350 -0.0049280 -0.0067780 0.0000000 0.0000000 48.1154000 0.0164770 -0.0171760 -0.0253720 -0.0377260 0.0000000 0.0000000 20.8420000 0.0560010 -0.0592450 -0.0896540 -0.1291250 0.0000000 0.0000000 9.6221000 0.1392340 -0.1512320 -0.2387440 -0.4148090 0.0000000 0.0000000 4.6034000 0.2427760 -0.2544610 -0.3597210 -0.2839570 0.0000000 0.0000000 2.1963000 0.3040690 -0.2287180 0.0044440 0.8671940 0.0000000 0.0000000 1.0206000 0.2933190 0.0206160 0.5965470 0.2723270 0.0000000 0.0000000 0.4544000 0.2172590 0.3427530 0.3313020 -0.9868420 0.0000000 0.0000000 0.1900000 0.1046990 0.4738710 -0.5090090 0.1853600 0.0000000 0.0000000 0.0715000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0269100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 6.9134000 1.0000000 0.0000000 0.0000000 0.0000000 2.1260000 0.0000000 1.0000000 0.0000000 0.0000000 0.6538000 0.0000000 0.0000000 1.0000000 0.0000000 0.2265000 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 5.3123000 1.0000000 0.0000000 0.0000000 1.5457000 0.0000000 1.0000000 0.0000000 0.6237000 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 3.3495000 1.0000000 0.0000000 1.4486000 0.0000000 1.0000000 $ COPPER (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ COPPER (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ COPPER (1s,1p,1d,1f,1g,1h) a 29 $ S-TYPE FUNCTIONS 23 9 0 16665490.0000000 1.92221E-06 -1.082642E-06 2.389605E-07 -4.823436E-08 -8.876635E-08 -1.849356E-07 -1.980951E-07 0.0000000 0.0000000 2495213.0000000 1.494655E-05 -8.420869E-06 1.860009E-06 -3.753858E-07 -7.032135E-07 -1.461905E-06 -1.446191E-06 0.0000000 0.0000000 567850.7000000 7.863106E-05 -4.428625E-05 9.77258E-06 -1.972743E-06 -3.601366E-06 -7.510534E-06 -8.326308E-06 0.0000000 0.0000000 160853.1000000 0.0003321189 -0.0001872071 4.137619E-05 -8.349961E-06 -1.576871E-05 -3.274989E-05 -3.11938E-05 0.0000000 0.0000000 52481.8600000 0.001209649 -0.0006819265 0.0001505588 -3.039535E-05 -5.499726E-05 -0.0001148239 -0.0001320842 0.0000000 0.0000000 18948.8500000 0.003936231 -0.002225485 0.0004932175 -9.95301E-05 -0.0001897055 -0.0003935903 -0.0003585362 0.0000000 0.0000000 7391.6550000 0.01166031 -0.00661962 0.001469467 -0.0002967188 -0.0005311656 -0.001110617 -0.001333996 0.0000000 0.0000000 3066.5170000 0.03149512 -0.0181140 0.004071487 -0.0008217293 -0.001584593 -0.003284174 -0.002824728 0.0000000 0.0000000 1337.9940000 0.07646385 -0.04506622 0.01030091 -0.002081377 -0.003671316 -0.007697235 -0.009806333 0.0000000 0.0000000 608.7830000 0.1595162 -0.09955443 0.02381408 -0.004811149 -0.009458893 -0.01959013 -0.01529323 0.0000000 0.0000000 286.8980000 0.2618983 -0.1830558 0.04707008 -0.009537683 -0.01630134 -0.03444712 -0.04956573 0.0000000 0.0000000 139.1530000 0.2816708 -0.2510577 0.0742445 -0.01507351 -0.03145402 -0.06507176 -0.03583468 0.0000000 0.0000000 68.4945500 0.1509587 -0.1703417 0.05657657 -0.01161088 -0.01444712 -0.03269416 -0.1044906 0.0000000 0.0000000 31.6010800 0.07041955 0.1900077 -0.09760862 0.02032716 0.02037856 0.04738915 0.2105854 0.0000000 0.0000000 15.9915800 0.1180039 0.5507048 -0.3856399 0.08327403 0.1997307 0.4333712 0.1646732 0.0000000 0.0000000 8.0565100 0.08015187 0.3642532 -0.3540312 0.07953125 0.09475926 0.3189521 1.1505130 0.0000000 0.0000000 3.6903290 0.01020122 0.04868977 0.2983959 -0.07901524 -0.07935398 -0.7281955 -3.4837320 0.0000000 0.0000000 1.7629020 -0.0003720464 -0.003799993 0.6861809 -0.2054312 -0.7591353 -1.6631160 2.5166360 0.0000000 0.0000000 0.8012690 -2.206886E-05 -0.0003156308 0.3150989 -0.1985134 0.2365079 2.5132670 0.4429064 0.0000000 0.0000000 0.1842430 -2.401085E-05 -0.0002430411 0.01394564 0.2627133 1.4226040 -0.3736861 -3.4043100 0.0000000 0.0000000 0.0817930 1.529816E-05 0.0001553645 -0.00361164 0.5794031 -0.3066203 -1.4791020 4.6278500 0.0000000 0.0000000 0.0353030 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0152400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 48218.4100000 0.0000110 -0.0000040 0.0000010 0.0000020 0.0000030 0.0000040 0.0000000 0.0000000 11420.5500000 0.0000970 -0.0000350 0.0000070 0.0000130 0.0000250 0.0000370 0.0000000 0.0000000 3713.5690000 0.0005690 -0.0002060 0.0000400 0.0000790 0.0001630 0.0001900 0.0000000 0.0000000 1423.7620000 0.0025890 -0.0009410 0.0001820 0.0003490 0.0006760 0.0009780 0.0000000 0.0000000 606.6041000 0.0097420 -0.0035560 0.0006970 0.0013730 0.0028080 0.0033080 0.0000000 0.0000000 278.2564000 0.0309300 -0.0114610 0.0022200 0.0042610 0.0082550 0.0119800 0.0000000 0.0000000 134.8449000 0.0825300 -0.0313090 0.0061630 0.0121460 0.0249460 0.0292070 0.0000000 0.0000000 68.1225400 0.1777580 -0.0701390 0.0136310 0.0260640 0.0501600 0.0751220 0.0000000 0.0000000 35.4008800 0.2922250 -0.1205620 0.0240330 0.0479070 0.1002890 0.1078350 0.0000000 0.0000000 18.7902900 0.3303490 -0.1435520 0.0278620 0.0528290 0.1023190 0.2073790 0.0000000 0.0000000 10.0835600 0.2068630 -0.0403270 0.0079750 0.0215750 0.0772410 0.0604060 0.0000000 0.0000000 5.3461200 0.0527930 0.2084660 -0.0511330 -0.1177830 -0.3844490 -0.8949770 0.0000000 0.0000000 2.7752280 0.0017180 0.4087240 -0.0923050 -0.1883970 -0.4513540 -0.5584020 0.0000000 0.0000000 1.4075640 -0.0017010 0.3682010 -0.1064580 -0.2019160 -0.0947780 1.8997060 0.0000000 0.0000000 0.6872130 -0.0009760 0.1596530 0.0037380 0.1737430 1.1731180 -0.5022240 0.0000000 0.0000000 0.2468220 -0.0000540 0.0159550 0.3105410 0.6368480 -0.0541330 -1.1824130 0.0000000 0.0000000 0.0962200 0.0000000 -0.0016810 0.5419030 0.3515180 -0.7282440 1.0445070 0.0000000 0.0000000 0.0370370 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0142600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 527.8860000 0.0002560 -0.0003160 0.0003790 -0.0005930 0.0000000 0.0000000 158.7330000 0.0023780 -0.0029580 0.0035730 -0.0051060 0.0000000 0.0000000 61.5556000 0.0127220 -0.0158770 0.0192290 -0.0299220 0.0000000 0.0000000 26.8834000 0.0450120 -0.0568640 0.0699030 -0.1032930 0.0000000 0.0000000 12.5175000 0.1171960 -0.1535840 0.1993800 -0.3595680 0.0000000 0.0000000 6.0697700 0.2185550 -0.2811390 0.3488480 -0.4128070 0.0000000 0.0000000 2.9583190 0.2914480 -0.2685180 0.0513940 0.7476890 0.0000000 0.0000000 1.4141220 0.2971380 0.0231300 -0.5596790 0.5425150 0.0000000 0.0000000 0.6533290 0.2360920 0.3566200 -0.3845810 -0.9777060 0.0000000 0.0000000 0.2866920 0.1314440 0.4184700 0.4389250 -0.0886030 0.0000000 0.0000000 0.1150140 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0461400 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 7.7344000 1.0000000 0.0000000 0.0000000 0.0000000 2.3909000 0.0000000 1.0000000 0.0000000 0.0000000 0.7391000 0.0000000 0.0000000 1.0000000 0.0000000 0.2574700 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 6.0075000 1.0000000 0.0000000 0.0000000 1.7760000 0.0000000 1.0000000 0.0000000 0.7321200 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 3.7909000 1.0000000 0.0000000 1.6768100 0.0000000 1.0000000 $ ZINC (23s,19p,12d,4f,3g,2h) -> [9s,8p,6d,4f,3g,2h] $ ZINC (22s,18p,11d,3f,2g,1h) -> [8s,7p,5d,3f,2g,1h] $ ZINC (1s,1p,1d,1f,1g,1h) a 30 $ S-TYPE FUNCTIONS 23 9 0 0.1785293E+08 2.106603E-06 -6.503871E-07 2.455424E-07 4.916948E-08 -1.379282E-07 -1.951222E-07 -2.631275E-07 0.0000000 0.0000000 2673038.0000000 1.638051E-05 -5.059606E-06 1.911263E-06 3.829348E-07 -1.098688E-06 -1.513488E-06 -1.954514E-06 0.0000000 0.0000000 608324.4000000 8.617178E-05 -2.660362E-05 1.004137E-05 2.010287E-06 -5.581627E-06 -7.991991E-06 -1.098059E-05 0.0000000 0.0000000 172317.6000000 0.0003640028 -0.0001125168 4.25171E-05 8.520784E-06 -2.469757E-05 -3.361493E-05 -4.252529E-05 0.0000000 0.0000000 56222.6900000 0.001325778 -0.0004098844 0.0001546957 3.096268E-05 -8.4997E-05 -0.0001233416 -0.0001728905 0.0000000 0.0000000 20299.8500000 0.004315394 -0.001340085 0.0005068054 0.000101604 -0.000297955 -0.0004000292 -0.0004940605 0.0000000 0.0000000 7918.8710000 0.01278917 -0.003996271 0.001509742 0.0003021322 -0.0008180999 -0.001206705 -0.001731281 0.0000000 0.0000000 3285.3400000 0.03459541 -0.01102397 0.004183744 0.0008393851 -0.002498043 -0.003298144 -0.003952778 0.0000000 0.0000000 1433.5240000 0.08423468 -0.02783658 0.01058425 0.00211904 -0.005630866 -0.008503531 -0.01260194 0.0000000 0.0000000 652.2889000 0.1769497 -0.0635220 0.02447935 0.004923291 -0.01501607 -0.01932075 -0.02205362 0.0000000 0.0000000 307.4360000 0.2947718 -0.1235647 0.04837945 0.009713665 -0.02479935 -0.0395118 -0.06268701 0.0000000 0.0000000 149.1466000 0.3286054 -0.1860330 0.07630985 0.01549413 -0.05092472 -0.06074193 -0.05878225 0.0000000 0.0000000 73.4510800 0.1837326 -0.1345412 0.05798021 0.0117057 -0.01923797 -0.05154698 -0.1200370 0.0000000 0.0000000 33.9256200 0.0284564 0.2026370 -0.1010517 -0.02068558 0.0248084 0.0906352 0.2236128 0.0000000 0.0000000 17.1894700 -0.001562471 0.5627948 -0.3950702 -0.08652477 0.3402582 0.3930253 0.4980742 0.0000000 0.0000000 8.6665950 0.001057694 0.3687315 -0.3534286 -0.07840824 0.1317501 0.5283548 1.1915800 0.0000000 0.0000000 3.9725050 -0.0004832147 0.05055865 0.3070109 0.07950591 -0.2092734 -1.4626110 -5.6490630 0.0000000 0.0000000 1.8946650 0.0001795943 -0.00028561 0.6935144 0.2182560 -1.2899700 -0.8366769 6.8434890 0.0000000 0.0000000 0.8593850 -7.198366E-05 0.001213965 0.3040583 0.1957366 0.9898685 2.6151680 -3.3201000 0.0000000 0.0000000 0.1952560 2.200105E-05 -0.0001706895 0.01003318 -0.3195337 1.4779600 -2.2413220 -0.2249601 0.0000000 0.0000000 0.0858540 -1.56551E-05 0.0001266229 -0.004007622 -0.5833695 -1.2347640 0.7597394 1.9021540 0.0000000 0.0000000 0.0367810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0157600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 19 8 0 52867.9300000 0.0000110 -0.0000040 0.0000010 0.0000010 0.0000030 -0.0000030 0.0000000 0.0000000 12511.7900000 0.0000940 -0.0000350 0.0000060 0.0000110 0.0000240 -0.0000360 0.0000000 0.0000000 4065.2860000 0.0005510 -0.0002060 0.0000380 0.0000670 0.0001590 -0.0001740 0.0000000 0.0000000 1557.5950000 0.0025110 -0.0009420 0.0001730 0.0002960 0.0006460 -0.0009530 0.0000000 0.0000000 663.2892000 0.0094700 -0.0035700 0.0006640 0.0011570 0.0027470 -0.0030470 0.0000000 0.0000000 304.1561000 0.0301690 -0.0115400 0.0021200 0.0036340 0.0079380 -0.0117360 0.0000000 0.0000000 147.3680000 0.0808550 -0.0316520 0.0059160 0.0103070 0.0246010 -0.0270160 0.0000000 0.0000000 74.4546900 0.1751390 -0.0712850 0.0131530 0.0224820 0.0485760 -0.0747980 0.0000000 0.0000000 38.7149300 0.2897160 -0.1232840 0.0233720 0.0410330 0.1006820 -0.0982370 0.0000000 0.0000000 20.5702200 0.3298490 -0.1476380 0.0272210 0.0464600 0.0984680 -0.2150840 0.0000000 0.0000000 11.0542500 0.2092940 -0.0444770 0.0083340 0.0181460 0.0862350 -0.0322140 0.0000000 0.0000000 5.8746610 0.0562590 0.2053650 -0.0488600 -0.0943640 -0.3793800 0.7563080 0.0000000 0.0000000 3.0529360 0.0050520 0.4100860 -0.0888940 -0.1601770 -0.4203930 0.7019320 0.0000000 0.0000000 1.5472250 0.0009970 0.3721450 -0.1036180 -0.1808950 -0.1825620 -1.8141870 0.0000000 0.0000000 0.7541510 0.0001870 0.1581180 0.0010510 0.0948260 1.1778870 0.2914540 0.0000000 0.0000000 0.2653490 0.0000510 0.0145400 0.3030640 0.6291530 0.0519740 1.2956230 0.0000000 0.0000000 0.1020670 -0.0000130 -0.0016080 0.5427240 0.4083180 -0.7444770 -1.0670890 0.0000000 0.0000000 0.0387550 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0147200 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 12 6 0 639.7806000 0.0002080 -0.0002900 -0.0003170 0.0004520 0.0000000 0.0000000 192.6742000 0.0019540 -0.0027380 -0.0030560 0.0038790 0.0000000 0.0000000 74.8436800 0.0107110 -0.0151110 -0.0167530 0.0235700 0.0000000 0.0000000 32.8604800 0.0390570 -0.0556430 -0.0627120 0.0825260 0.0000000 0.0000000 15.3935300 0.1048480 -0.1558640 -0.1879800 0.2972800 0.0000000 0.0000000 7.5255120 0.2045690 -0.3034890 -0.3720840 0.4368320 0.0000000 0.0000000 3.7154290 0.2852080 -0.3062760 -0.0234390 -0.6042900 0.0000000 0.0000000 1.8064590 0.3014460 0.0333950 0.6054700 -0.6746050 0.0000000 0.0000000 0.8529730 0.2462280 0.4000750 0.3230630 0.9387020 0.0000000 0.0000000 0.3847800 0.1390160 0.3899720 -0.4713720 0.2779680 0.0000000 0.0000000 0.1593370 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0659800 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 4 4 0 8.6960000 1.0000000 0.0000000 0.0000000 0.0000000 2.7236000 0.0000000 1.0000000 0.0000000 0.0000000 0.8530000 0.0000000 0.0000000 1.0000000 0.0000000 0.2994900 0.0000000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 3 3 0 6.8933000 1.0000000 0.0000000 0.0000000 2.0693000 0.0000000 1.0000000 0.0000000 0.8673600 0.0000000 0.0000000 1.0000000 $ H-TYPE FUNCTIONS 2 2 0 4.4136000 1.0000000 0.0000000 2.0273400 0.0000000 1.0000000 $ GALLIUM (22s,17p,13d,3f,2g) -> [8s,7p,5d,3f,2g] $ GALLIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ GALLIUM (1s,1p,1d,1f,1g) a 31 $ S-TYPE FUNCTIONS 22 8 0 11274496.0000000 0.0000041 -0.0000013 0.0000005 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 1688053.4000000 0.0000316 -0.0000098 0.0000037 -0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 384140.8300000 0.0001662 -0.0000515 0.0000197 -0.0000046 0.0000000 0.0000000 0.0000000 0.0000000 108807.0300000 0.0007017 -0.0002176 0.0000830 -0.0000193 0.0000000 0.0000000 0.0000000 0.0000000 35497.6910000 0.0025508 -0.0007932 0.0003029 -0.0000705 0.0000000 0.0000000 0.0000000 0.0000000 12815.1040000 0.0082653 -0.0025821 0.0009850 -0.0002290 0.0000000 0.0000000 0.0000000 0.0000000 4998.1087000 0.0241950 -0.0076652 0.0029341 -0.0006835 0.0000000 0.0000000 0.0000000 0.0000000 2072.8848000 0.0636572 -0.0207567 0.0079572 -0.0018505 0.0000000 0.0000000 0.0000000 0.0000000 903.7458200 0.1457651 -0.0507758 0.0196761 -0.0045930 0.0000000 0.0000000 0.0000000 0.0000000 410.4430700 0.2703313 -0.1073802 0.0421783 -0.0098343 0.0000000 0.0000000 0.0000000 0.0000000 192.6063600 0.3491571 -0.1806520 0.0738645 -0.0173849 0.0000000 0.0000000 0.0000000 0.0000000 92.0496780 0.2374433 -0.1736701 0.0747531 -0.0175752 0.0000000 0.0000000 0.0000000 0.0000000 42.0478110 0.0480833 0.1108251 -0.0534108 0.0125254 0.0000000 0.0000000 0.0000000 0.0000000 21.0692170 -0.0022966 0.5418366 -0.3573919 0.0903400 0.0000000 0.0000000 0.0000000 0.0000000 10.4479150 0.0017904 0.4467899 -0.4250713 0.1104721 0.0000000 0.0000000 0.0000000 0.0000000 4.7776580 -0.0008276 0.0762105 0.2010992 -0.0612119 0.0000000 0.0000000 0.0000000 0.0000000 2.2825660 0.0003543 -0.0009371 0.7145966 -0.2561768 0.0000000 0.0000000 0.0000000 0.0000000 1.0353030 -0.0001411 0.0017806 0.3688149 -0.2603772 0.0000000 0.0000000 0.0000000 0.0000000 0.2576740 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1191790 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0512940 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0184750 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 22059.7710000 0.0000547 -0.0000207 0.0000034 0.0000000 0.0000000 0.0000000 0.0000000 5222.3129000 0.0004865 -0.0001846 0.0000300 0.0000000 0.0000000 0.0000000 0.0000000 1696.0601000 0.0027990 -0.0010640 0.0001750 0.0000000 0.0000000 0.0000000 0.0000000 648.7657300 0.0122396 -0.0046946 0.0007642 0.0000000 0.0000000 0.0000000 0.0000000 275.1026700 0.0427476 -0.0166486 0.0027458 0.0000000 0.0000000 0.0000000 0.0000000 125.3463400 0.1187187 -0.0478114 0.0078140 0.0000000 0.0000000 0.0000000 0.0000000 60.0543340 0.2485828 -0.1045303 0.0174215 0.0000000 0.0000000 0.0000000 0.0000000 29.7237680 0.3601622 -0.1612965 0.0264852 0.0000000 0.0000000 0.0000000 0.0000000 15.0397810 0.2950171 -0.1143170 0.0193950 0.0000000 0.0000000 0.0000000 0.0000000 7.5722730 0.0984794 0.1459056 -0.0313129 0.0000000 0.0000000 0.0000000 0.0000000 3.7386760 0.0087671 0.4271989 -0.0801634 0.0000000 0.0000000 0.0000000 0.0000000 1.7967880 0.0013961 0.4240415 -0.1001729 0.0000000 0.0000000 0.0000000 0.0000000 0.8299100 0.0000770 0.1599440 -0.0105878 0.0000000 0.0000000 0.0000000 0.0000000 0.2728740 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1015400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0376580 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0114060 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 766.4369600 0.0001745 0.0000000 0.0000000 0.0000000 0.0000000 231.0042500 0.0016577 0.0000000 0.0000000 0.0000000 0.0000000 89.7812380 0.0092899 0.0000000 0.0000000 0.0000000 0.0000000 39.5466810 0.0348905 0.0000000 0.0000000 0.0000000 0.0000000 18.6075830 0.0963453 0.0000000 0.0000000 0.0000000 0.0000000 9.1512870 0.1955703 0.0000000 0.0000000 0.0000000 0.0000000 4.5650050 0.2835942 0.0000000 0.0000000 0.0000000 0.0000000 2.2530660 0.3082515 0.0000000 0.0000000 0.0000000 0.0000000 1.0867230 0.2519620 0.0000000 0.0000000 0.0000000 0.0000000 0.5033040 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2122830 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0828000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0279000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.1810000 1.0000000 0.0000000 0.0000000 0.4710000 0.0000000 1.0000000 0.0000000 0.0655000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4032000 1.0000000 0.0000000 0.1680000 0.0000000 1.0000000 $ GERMANIUM (22s,17p,13d,3f,2g) -> [8s,7p,5d,3f,2g] $ GERMANIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ GERMANIUM (1s,1p,1d,1f,1g) a 32 $ S-TYPE FUNCTIONS 22 8 0 12360507.0000000 0.0000039 -0.0000012 0.0000005 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 1850697.8000000 0.0000305 -0.0000095 0.0000037 -0.0000009 0.0000000 0.0000000 0.0000000 0.0000000 421131.4200000 0.0001605 -0.0000499 0.0000192 -0.0000049 0.0000000 0.0000000 0.0000000 0.0000000 119278.2600000 0.0006776 -0.0002109 0.0000813 -0.0000208 0.0000000 0.0000000 0.0000000 0.0000000 38912.2770000 0.0024637 -0.0007686 0.0002965 -0.0000761 0.0000000 0.0000000 0.0000000 0.0000000 14048.6820000 0.0079835 -0.0025025 0.0009648 -0.0002472 0.0000000 0.0000000 0.0000000 0.0000000 5480.6992000 0.0233774 -0.0074259 0.0028715 -0.0007373 0.0000000 0.0000000 0.0000000 0.0000000 2274.2055000 0.0615742 -0.0201249 0.0077973 -0.0019981 0.0000000 0.0000000 0.0000000 0.0000000 992.2412900 0.1415076 -0.0492986 0.0192922 -0.0049640 0.0000000 0.0000000 0.0000000 0.0000000 450.9996600 0.2646942 -0.1048683 0.0416200 -0.0106930 0.0000000 0.0000000 0.0000000 0.0000000 211.8202400 0.3483257 -0.1783275 0.0735368 -0.0190843 0.0000000 0.0000000 0.0000000 0.0000000 101.4110200 0.2454196 -0.1789581 0.0778320 -0.0201643 0.0000000 0.0000000 0.0000000 0.0000000 46.9140900 0.0535646 0.0873842 -0.0423582 0.0108362 0.0000000 0.0000000 0.0000000 0.0000000 23.5089500 -0.0018380 0.5270920 -0.3447537 0.0962110 0.0000000 0.0000000 0.0000000 0.0000000 11.6813110 0.0018049 0.4679551 -0.4456713 0.1279979 0.0000000 0.0000000 0.0000000 0.0000000 5.4345260 -0.0008476 0.0892206 0.1511544 -0.0506065 0.0000000 0.0000000 0.0000000 0.0000000 2.6088080 0.0003668 -0.0003423 0.7174295 -0.2852917 0.0000000 0.0000000 0.0000000 0.0000000 1.1984420 -0.0001542 0.0019144 0.4035634 -0.3065359 0.0000000 0.0000000 0.0000000 0.0000000 0.3298080 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1554330 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0669130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0263900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 24017.4660000 0.0000531 -0.0000204 0.0000040 0.0000000 0.0000000 0.0000000 0.0000000 5685.7175000 0.0004720 -0.0001818 0.0000357 0.0000000 0.0000000 0.0000000 0.0000000 1846.4859000 0.0027187 -0.0010491 0.0002080 0.0000000 0.0000000 0.0000000 0.0000000 706.2498100 0.0119145 -0.0046392 0.0009121 0.0000000 0.0000000 0.0000000 0.0000000 299.4561000 0.0417625 -0.0165090 0.0032823 0.0000000 0.0000000 0.0000000 0.0000000 136.4390400 0.1165894 -0.0476609 0.0094139 0.0000000 0.0000000 0.0000000 0.0000000 65.3901550 0.2458338 -0.1049678 0.0210917 0.0000000 0.0000000 0.0000000 0.0000000 32.3937350 0.3591261 -0.1633745 0.0325000 0.0000000 0.0000000 0.0000000 0.0000000 16.4156160 0.2977929 -0.1180998 0.0239972 0.0000000 0.0000000 0.0000000 0.0000000 8.2877870 0.1017708 0.1420178 -0.0371186 0.0000000 0.0000000 0.0000000 0.0000000 4.1126340 0.0094072 0.4274324 -0.0988130 0.0000000 0.0000000 0.0000000 0.0000000 1.9988540 0.0014350 0.4256167 -0.1235659 0.0000000 0.0000000 0.0000000 0.0000000 0.9442910 0.0000354 0.1582034 -0.0110133 0.0000000 0.0000000 0.0000000 0.0000000 0.3412110 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1343500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0517350 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0185500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 864.6741100 0.0001645 0.0000000 0.0000000 0.0000000 0.0000000 261.0376300 0.0015654 0.0000000 0.0000000 0.0000000 0.0000000 101.7703000 0.0087954 0.0000000 0.0000000 0.0000000 0.0000000 45.1166410 0.0331852 0.0000000 0.0000000 0.0000000 0.0000000 21.4306860 0.0919537 0.0000000 0.0000000 0.0000000 0.0000000 10.6598610 0.1892017 0.0000000 0.0000000 0.0000000 0.0000000 5.3922870 0.2805892 0.0000000 0.0000000 0.0000000 0.0000000 2.7044970 0.3117474 0.0000000 0.0000000 0.0000000 0.0000000 1.3285440 0.2554197 0.0000000 0.0000000 0.0000000 0.0000000 0.6264520 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2660130 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1063000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0397000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.5492000 1.0000000 0.0000000 0.0000000 0.2190000 0.0000000 1.0000000 0.0000000 0.0884000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.4681000 1.0000000 0.0000000 0.2143000 0.0000000 1.0000000 $ ARSENIC (22s,17p,13d,3f,2g) -> [8s,7p,5d,3f,2g] $ ARSENIC (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ ARSENIC (1s,1p,1d,1f,1g) a 33 $ S-TYPE FUNCTIONS 22 8 0 13600341.0000000 0.0000038 -0.0000012 0.0000005 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 2036507.3000000 0.0000292 -0.0000091 0.0000036 -0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 463432.7800000 0.0001538 -0.0000480 0.0000187 -0.0000052 0.0000000 0.0000000 0.0000000 0.0000000 131259.9400000 0.0006496 -0.0002028 0.0000790 -0.0000217 0.0000000 0.0000000 0.0000000 0.0000000 42819.1920000 0.0023625 -0.0007392 0.0002881 -0.0000794 0.0000000 0.0000000 0.0000000 0.0000000 15457.0190000 0.0076609 -0.0024089 0.0009386 -0.0002583 0.0000000 0.0000000 0.0000000 0.0000000 6028.4583000 0.0224672 -0.0071538 0.0027946 -0.0007709 0.0000000 0.0000000 0.0000000 0.0000000 2500.5599000 0.0593425 -0.0194333 0.0076098 -0.0020946 0.0000000 0.0000000 0.0000000 0.0000000 1090.6149000 0.1371015 -0.0477471 0.0188699 -0.0052164 0.0000000 0.0000000 0.0000000 0.0000000 495.6215400 0.2589472 -0.1022639 0.0410063 -0.0113163 0.0000000 0.0000000 0.0000000 0.0000000 232.8166900 0.3472847 -0.1758326 0.0731275 -0.0203935 0.0000000 0.0000000 0.0000000 0.0000000 111.6311800 0.2534247 -0.1837494 0.0807194 -0.0224664 0.0000000 0.0000000 0.0000000 0.0000000 52.2699500 0.0596266 0.0648276 -0.0316300 0.0085590 0.0000000 0.0000000 0.0000000 0.0000000 26.1498780 -0.0011861 0.5109281 -0.3317376 0.0995692 0.0000000 0.0000000 0.0000000 0.0000000 13.0187570 0.0017791 0.4873143 -0.4638221 0.1434501 0.0000000 0.0000000 0.0000000 0.0000000 6.1554320 -0.0008455 0.1033636 0.1036990 -0.0371901 0.0000000 0.0000000 0.0000000 0.0000000 2.9591270 0.0003660 0.0006355 0.7182986 -0.3085368 0.0000000 0.0000000 0.0000000 0.0000000 1.3738740 -0.0001622 0.0019766 0.4353305 -0.3478649 0.0000000 0.0000000 0.0000000 0.0000000 0.4088500 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1945110 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0836410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0324990 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 25570.4180000 0.0000533 -0.0000208 0.0000046 0.0000000 0.0000000 0.0000000 0.0000000 6052.9237000 0.0004744 -0.0001855 0.0000412 0.0000000 0.0000000 0.0000000 0.0000000 1965.7002000 0.0027330 -0.0010704 0.0002393 0.0000000 0.0000000 0.0000000 0.0000000 751.7722900 0.0119871 -0.0047392 0.0010531 0.0000000 0.0000000 0.0000000 0.0000000 318.6814000 0.0420766 -0.0168885 0.0037863 0.0000000 0.0000000 0.0000000 0.0000000 145.1474900 0.1175891 -0.0488445 0.0109101 0.0000000 0.0000000 0.0000000 0.0000000 69.5411620 0.2478747 -0.1075989 0.0243853 0.0000000 0.0000000 0.0000000 0.0000000 34.4513760 0.3605148 -0.1669376 0.0376482 0.0000000 0.0000000 0.0000000 0.0000000 17.4606100 0.2955921 -0.1169214 0.0265137 0.0000000 0.0000000 0.0000000 0.0000000 8.8086090 0.0992163 0.1514505 -0.0445464 0.0000000 0.0000000 0.0000000 0.0000000 4.3786460 0.0087866 0.4371731 -0.1167681 0.0000000 0.0000000 0.0000000 0.0000000 2.1444050 0.0014462 0.4197078 -0.1409441 0.0000000 0.0000000 0.0000000 0.0000000 1.0293500 -0.0000447 0.1437636 -0.0012121 0.0000000 0.0000000 0.0000000 0.0000000 0.4046360 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1656220 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0656100 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0236980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 996.9796000 0.0001462 0.0000000 0.0000000 0.0000000 0.0000000 300.9851800 0.0014034 0.0000000 0.0000000 0.0000000 0.0000000 117.2347300 0.0080195 0.0000000 0.0000000 0.0000000 0.0000000 51.9569040 0.0310048 0.0000000 0.0000000 0.0000000 0.0000000 24.6894400 0.0878478 0.0000000 0.0000000 0.0000000 0.0000000 12.2951710 0.1852250 0.0000000 0.0000000 0.0000000 0.0000000 6.2446520 0.2808251 0.0000000 0.0000000 0.0000000 0.0000000 3.1554600 0.3163198 0.0000000 0.0000000 0.0000000 0.0000000 1.5680490 0.2571192 0.0000000 0.0000000 0.0000000 0.0000000 0.7486470 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3191250 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1300000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0531000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2640000 1.0000000 0.0000000 0.0000000 0.6440000 0.0000000 1.0000000 0.0000000 0.1132000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.5465000 1.0000000 0.0000000 0.2390000 0.0000000 1.0000000 $ SELENIUM (22s,17p,13d,3f,2g) -> [8s,7p,5d,3f,2g] $ SELENIUM (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ SELENIUM (1s,1p,1d,1f,1g) a 34 $ S-TYPE FUNCTIONS 22 8 0 15011000.0000000 0.0000036 -0.0000011 0.0000004 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 2247500.0000000 0.0000279 -0.0000087 0.0000034 -0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 511450.0000000 0.0001466 -0.0000459 0.0000181 -0.0000053 0.0000000 0.0000000 0.0000000 0.0000000 144870.0000000 0.0006190 -0.0001939 0.0000763 -0.0000223 0.0000000 0.0000000 0.0000000 0.0000000 47261.0000000 0.0022514 -0.0007064 0.0002781 -0.0000814 0.0000000 0.0000000 0.0000000 0.0000000 17062.0000000 0.0073030 -0.0023030 0.0009068 -0.0002649 0.0000000 0.0000000 0.0000000 0.0000000 6654.5000000 0.0214442 -0.0068425 0.0026999 -0.0007906 0.0000000 0.0000000 0.0000000 0.0000000 2759.8000000 0.0568122 -0.0186335 0.0073726 -0.0021539 0.0000000 0.0000000 0.0000000 0.0000000 1203.2000000 0.1320807 -0.0459512 0.0183360 -0.0053812 0.0000000 0.0000000 0.0000000 0.0000000 546.5300000 0.2523469 -0.0992193 0.0401812 -0.0117694 0.0000000 0.0000000 0.0000000 0.0000000 256.6300000 0.3459296 -0.1728813 0.0724864 -0.0214629 0.0000000 0.0000000 0.0000000 0.0000000 123.1400000 0.2623890 -0.1884973 0.0835626 -0.0246904 0.0000000 0.0000000 0.0000000 0.0000000 58.2630000 0.0667938 0.0422610 -0.0207592 0.0057774 0.0000000 0.0000000 0.0000000 0.0000000 29.0230000 -0.0003332 0.4936791 -0.3183535 0.1015209 0.0000000 0.0000000 0.0000000 0.0000000 14.4650000 0.0017275 0.5052818 -0.4798333 0.1578570 0.0000000 0.0000000 0.0000000 0.0000000 6.9348000 -0.0008299 0.1184150 0.0592819 -0.0224219 0.0000000 0.0000000 0.0000000 0.0000000 3.3299000 0.0003578 0.0019567 0.7174116 -0.3290776 0.0000000 0.0000000 0.0000000 0.0000000 1.5600000 -0.0001666 0.0019648 0.4638636 -0.3873443 0.0000000 0.0000000 0.0000000 0.0000000 0.4929100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2352500 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1003700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0381520 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 25217.0000000 0.0000610 -0.0000241 0.0000058 0.0000000 0.0000000 0.0000000 0.0000000 5969.9000000 0.0005424 -0.0002152 0.0000520 0.0000000 0.0000000 0.0000000 0.0000000 1938.9000000 0.0031174 -0.0012386 0.0002998 0.0000000 0.0000000 0.0000000 0.0000000 741.6600000 0.0135977 -0.0054607 0.0013201 0.0000000 0.0000000 0.0000000 0.0000000 314.5000000 0.0472788 -0.0192936 0.0046857 0.0000000 0.0000000 0.0000000 0.0000000 143.3100000 0.1297856 -0.0549715 0.0133737 0.0000000 0.0000000 0.0000000 0.0000000 68.6500000 0.2657383 -0.1177952 0.0289245 0.0000000 0.0000000 0.0000000 0.0000000 33.9950000 0.3673544 -0.1740782 0.0429454 0.0000000 0.0000000 0.0000000 0.0000000 17.1850000 0.2747805 -0.0955798 0.0223272 0.0000000 0.0000000 0.0000000 0.0000000 8.5740000 0.0791679 0.2059714 -0.0636031 0.0000000 0.0000000 0.0000000 0.0000000 4.2206000 0.0051349 0.4735431 -0.1436147 0.0000000 0.0000000 0.0000000 0.0000000 2.0521000 0.0013319 0.3831922 -0.1447293 0.0000000 0.0000000 0.0000000 0.0000000 0.9615600 -0.0002033 0.0920872 0.0630380 0.0000000 0.0000000 0.0000000 0.0000000 0.4215100 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1762600 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0706630 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0265690 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1143.4000000 0.0001301 0.0000000 0.0000000 0.0000000 0.0000000 345.3300000 0.0012573 0.0000000 0.0000000 0.0000000 0.0000000 134.4600000 0.0072882 0.0000000 0.0000000 0.0000000 0.0000000 59.5670000 0.0288647 0.0000000 0.0000000 0.0000000 0.0000000 28.2830000 0.0838987 0.0000000 0.0000000 0.0000000 0.0000000 14.0610000 0.1819771 0.0000000 0.0000000 0.0000000 0.0000000 7.1390000 0.2826057 0.0000000 0.0000000 0.0000000 0.0000000 3.6148000 0.3220453 0.0000000 0.0000000 0.0000000 0.0000000 1.8072000 0.2581633 0.0000000 0.0000000 0.0000000 0.0000000 0.8694400 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3703600 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1530000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0619000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.2840000 1.0000000 0.0000000 0.0000000 0.7097000 0.0000000 1.0000000 0.0000000 0.1240000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.5730000 1.0000000 0.0000000 0.2630000 0.0000000 1.0000000 $ BROMINE (22s,17p,13d,3f,2g) -> [8s,7p,5d,3f,2g] $ BROMINE (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ BROMINE (1s,1p,1d,1f,1g) a 35 $ S-TYPE FUNCTIONS 22 8 0 16475000.0000000 0.0000034 -0.0000011 0.0000004 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 2466600.0000000 0.0000267 -0.0000084 0.0000033 -0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 561310.0000000 0.0001404 -0.0000441 0.0000175 -0.0000054 0.0000000 0.0000000 0.0000000 0.0000000 158990.0000000 0.0005927 -0.0001862 0.0000740 -0.0000227 0.0000000 0.0000000 0.0000000 0.0000000 51869.0000000 0.0021561 -0.0006783 0.0002697 -0.0000827 0.0000000 0.0000000 0.0000000 0.0000000 18726.0000000 0.0069959 -0.0022122 0.0008799 -0.0002694 0.0000000 0.0000000 0.0000000 0.0000000 7303.6000000 0.0205645 -0.0065752 0.0026198 -0.0008042 0.0000000 0.0000000 0.0000000 0.0000000 3029.1000000 0.0545893 -0.0179328 0.0071671 -0.0021949 0.0000000 0.0000000 0.0000000 0.0000000 1320.8000000 0.1275226 -0.0443321 0.0178561 -0.0054939 0.0000000 0.0000000 0.0000000 0.0000000 600.0300000 0.2459780 -0.0963478 0.0393960 -0.0120960 0.0000000 0.0000000 0.0000000 0.0000000 281.9000000 0.3436508 -0.1696814 0.0717102 -0.0222623 0.0000000 0.0000000 0.0000000 0.0000000 135.5400000 0.2702530 -0.1920769 0.0858877 -0.0266063 0.0000000 0.0000000 0.0000000 0.0000000 64.8700000 0.0744795 0.0208731 -0.0103861 0.0027580 0.0000000 0.0000000 0.0000000 0.0000000 32.1290000 0.0008787 0.4744996 -0.3040135 0.1016803 0.0000000 0.0000000 0.0000000 0.0000000 16.0370000 0.0015755 0.5214907 -0.4933178 0.1704132 0.0000000 0.0000000 0.0000000 0.0000000 7.7849000 -0.0007602 0.1348001 0.0160890 -0.0062220 0.0000000 0.0000000 0.0000000 0.0000000 3.7247000 0.0003211 0.0036614 0.7146686 -0.3452570 0.0000000 0.0000000 0.0000000 0.0000000 1.7583000 -0.0001586 0.0018840 0.4904795 -0.4234840 0.0000000 0.0000000 0.0000000 0.0000000 0.5833100 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2785600 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1182900 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0442700 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 26607.0000000 0.0000619 -0.0000248 0.0000064 0.0000000 0.0000000 0.0000000 0.0000000 6298.2000000 0.0005499 -0.0002212 0.0000572 0.0000000 0.0000000 0.0000000 0.0000000 2045.2000000 0.0031620 -0.0012736 0.0003297 0.0000000 0.0000000 0.0000000 0.0000000 782.1600000 0.0137979 -0.0056179 0.0014562 0.0000000 0.0000000 0.0000000 0.0000000 331.6300000 0.0479812 -0.0198600 0.0051591 0.0000000 0.0000000 0.0000000 0.0000000 151.1100000 0.1315710 -0.0565531 0.0147617 0.0000000 0.0000000 0.0000000 0.0000000 72.3920000 0.2685861 -0.1209479 0.0317694 0.0000000 0.0000000 0.0000000 0.0000000 35.8620000 0.3683473 -0.1773098 0.0470680 0.0000000 0.0000000 0.0000000 0.0000000 18.1340000 0.2711363 -0.0921472 0.0223871 0.0000000 0.0000000 0.0000000 0.0000000 9.0430000 0.0762222 0.2187683 -0.0720254 0.0000000 0.0000000 0.0000000 0.0000000 4.4500000 0.0046749 0.4854670 -0.1626429 0.0000000 0.0000000 0.0000000 0.0000000 2.1661000 0.0012565 0.3721970 -0.1496503 0.0000000 0.0000000 0.0000000 0.0000000 0.9962800 -0.0002357 0.0776907 0.1064517 0.0000000 0.0000000 0.0000000 0.0000000 0.4544300 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.1940400 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0789970 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0305130 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1289.6000000 0.0001190 0.0000000 0.0000000 0.0000000 0.0000000 389.7500000 0.0011551 0.0000000 0.0000000 0.0000000 0.0000000 151.7600000 0.0067648 0.0000000 0.0000000 0.0000000 0.0000000 67.2230000 0.0273017 0.0000000 0.0000000 0.0000000 0.0000000 31.9130000 0.0809298 0.0000000 0.0000000 0.0000000 0.0000000 15.8570000 0.1794011 0.0000000 0.0000000 0.0000000 0.0000000 8.0545000 0.2840086 0.0000000 0.0000000 0.0000000 0.0000000 4.0887000 0.3266797 0.0000000 0.0000000 0.0000000 0.0000000 2.0556000 0.2584900 0.0000000 0.0000000 0.0000000 0.0000000 0.9950900 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4231300 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1779000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0829000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.3407000 1.0000000 0.0000000 0.0000000 0.8257000 0.0000000 1.0000000 0.0000000 0.1748000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.6491000 1.0000000 0.0000000 0.3110000 0.0000000 1.0000000 $ KRYPTON (22s,17p,13d,3f,2g) -> [8s,7p,5d,3f,2g] $ KRYPTON (21s,16p,12d,2f,1g) -> [7s,6p,4d,2f,1g] $ KRYPTON (1s,1p,1d,1f,1g) a 36 $ S-TYPE FUNCTIONS 22 8 0 18226108.0000000 0.0000032 -0.0000010 0.0000004 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 2728802.5000000 0.0000252 -0.0000079 0.0000032 -0.0000010 0.0000000 0.0000000 0.0000000 0.0000000 620997.7100000 0.0001328 -0.0000418 0.0000168 -0.0000053 0.0000000 0.0000000 0.0000000 0.0000000 175899.5800000 0.0005607 -0.0001766 0.0000709 -0.0000226 0.0000000 0.0000000 0.0000000 0.0000000 57387.4970000 0.0020401 -0.0006434 0.0002582 -0.0000823 0.0000000 0.0000000 0.0000000 0.0000000 20717.1810000 0.0066235 -0.0020999 0.0008433 -0.0002684 0.0000000 0.0000000 0.0000000 0.0000000 8078.8899000 0.0194996 -0.0062453 0.0025115 -0.0008014 0.0000000 0.0000000 0.0000000 0.0000000 3349.5170000 0.0519364 -0.0170804 0.0068921 -0.0021937 0.0000000 0.0000000 0.0000000 0.0000000 1459.7812000 0.1221166 -0.0423815 0.0172220 -0.0055074 0.0000000 0.0000000 0.0000000 0.0000000 662.8939100 0.2383653 -0.0928679 0.0383159 -0.0122266 0.0000000 0.0000000 0.0000000 0.0000000 311.3921500 0.3407051 -0.1657390 0.0705438 -0.0227617 0.0000000 0.0000000 0.0000000 0.0000000 149.9375100 0.2792855 -0.1955088 0.0880717 -0.0283606 0.0000000 0.0000000 0.0000000 0.0000000 72.4982490 0.0840992 -0.0016409 0.0006328 -0.0007565 0.0000000 0.0000000 0.0000000 0.0000000 35.5693540 0.0025042 0.4530071 -0.2881065 0.1001365 0.0000000 0.0000000 0.0000000 0.0000000 17.7666330 0.0013574 0.5370751 -0.5049797 0.1815332 0.0000000 0.0000000 0.0000000 0.0000000 8.7123830 -0.0006591 0.1528971 -0.0267773 0.0111867 0.0000000 0.0000000 0.0000000 0.0000000 4.1449710 0.0002701 0.0057411 0.7098718 -0.3575843 0.0000000 0.0000000 0.0000000 0.0000000 1.9696490 -0.0001436 0.0017414 0.5158020 -0.4572305 0.0000000 0.0000000 0.0000000 0.0000000 0.6799520 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.3245020 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.1374410 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0503880 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ P-TYPE FUNCTIONS 17 7 0 28600.8310000 0.0000605 -0.0000246 0.0000067 0.0000000 0.0000000 0.0000000 0.0000000 6770.9912000 0.0005378 -0.0002192 0.0000596 0.0000000 0.0000000 0.0000000 0.0000000 2199.0489000 0.0030934 -0.0012628 0.0003432 0.0000000 0.0000000 0.0000000 0.0000000 841.1795700 0.0135150 -0.0055756 0.0015190 0.0000000 0.0000000 0.0000000 0.0000000 356.7663300 0.0470959 -0.0197546 0.0053881 0.0000000 0.0000000 0.0000000 0.0000000 162.6362000 0.1296200 -0.0564488 0.0154935 0.0000000 0.0000000 0.0000000 0.0000000 77.9660350 0.2661108 -0.1214923 0.0335176 0.0000000 0.0000000 0.0000000 0.0000000 38.6614890 0.3678058 -0.1794907 0.0501911 0.0000000 0.0000000 0.0000000 0.0000000 19.5767910 0.2740372 -0.0962314 0.0244550 0.0000000 0.0000000 0.0000000 0.0000000 9.7917610 0.0787113 0.2163190 -0.0752953 0.0000000 0.0000000 0.0000000 0.0000000 4.8353830 0.0049842 0.4899721 -0.1760534 0.0000000 0.0000000 0.0000000 0.0000000 2.3681250 0.0012267 0.3726758 -0.1570724 0.0000000 0.0000000 0.0000000 0.0000000 1.0899960 -0.0002448 0.0750088 0.1304579 0.0000000 0.0000000 0.0000000 0.0000000 0.5045880 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.2184550 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0899590 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0344570 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ D-TYPE FUNCTIONS 13 5 0 1437.7792000 0.0001108 0.0000000 0.0000000 0.0000000 0.0000000 434.2684600 0.0010828 0.0000000 0.0000000 0.0000000 0.0000000 168.9269900 0.0064065 0.0000000 0.0000000 0.0000000 0.0000000 74.7775350 0.0262379 0.0000000 0.0000000 0.0000000 0.0000000 35.5160240 0.0788235 0.0000000 0.0000000 0.0000000 0.0000000 17.6710510 0.1770677 0.0000000 0.0000000 0.0000000 0.0000000 9.0046110 0.2839622 0.0000000 0.0000000 0.0000000 0.0000000 4.5947730 0.3294702 0.0000000 0.0000000 0.0000000 0.0000000 2.3264860 0.2589001 0.0000000 0.0000000 0.0000000 0.0000000 1.1332470 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.4813070 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.2053000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.1039000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 $ F-TYPE FUNCTIONS 3 3 0 0.4130000 1.0000000 0.0000000 0.0000000 0.9557000 0.0000000 1.0000000 0.0000000 0.2256000 0.0000000 0.0000000 1.0000000 $ G-TYPE FUNCTIONS 2 2 0 0.7395000 1.0000000 0.0000000 0.3590000 0.0000000 1.0000000 ergo-3.8/basis/DunningDZ0000755000175000017500000003454713427502153012147 00000000000000$DZ (Dunning) $ $ REFERENCE $ T.H. DUNNING, JR., J. CHEM. PHYS. 53, 2823 (1970). $ T.H. DUNNING, JR. AND P.J. HAY, IN METHODS OF ELECTRONIC STRUCTURE THEORY, $ VOL. 2, H.F. SCHAEFER III, ED., PLENUM PRESS (1977). a 1 $ HYDROGEN (4s) -> [2s] $ S-TYPE FUNCTIONS 4 2 0 19.2406000 0.03282800 0.00000000 2.8992000 0.23120800 0.00000000 0.6534000 0.81723800 0.00000000 0.1776000 0.00000000 1.00000000 a 5 $ BORON (9s,5p) -> [4s,2p] $ S-TYPE FUNCTIONS 9 4 0 2788.4100000 0.00212200 0.00000000 0.00000000 0.00000000 419.0390000 0.01617100 0.00000000 0.00000000 0.00000000 96.4683000 0.07835600 0.00000000 0.00000000 0.00000000 28.0694000 0.26325000 0.00000000 0.00000000 0.00000000 9.3760000 0.59672900 0.00000000 0.00000000 0.00000000 1.3057000 0.23039700 0.00000000 0.00000000 0.00000000 3.4062000 0.00000000 1.00000000 0.00000000 0.00000000 0.3245000 0.00000000 0.00000000 1.00000000 0.00000000 0.1022000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 11.3413000 0.01798700 0.00000000 2.4360000 0.11033900 0.00000000 0.6836000 0.38311100 0.00000000 0.2134000 0.64786000 0.00000000 0.0701000 0.00000000 1.00000000 a 6 $ CARBON (9s,5p) -> [4s,2p] $ S-TYPE FUNCTIONS 9 4 0 4232.6100000 0.00202900 0.00000000 0.00000000 0.00000000 634.8820000 0.01553500 0.00000000 0.00000000 0.00000000 146.0970000 0.07541100 0.00000000 0.00000000 0.00000000 42.4974000 0.25712100 0.00000000 0.00000000 0.00000000 14.1892000 0.59655500 0.00000000 0.00000000 0.00000000 1.9666000 0.24251700 0.00000000 0.00000000 0.00000000 5.1477000 0.00000000 1.00000000 0.00000000 0.00000000 0.4962000 0.00000000 0.00000000 1.00000000 0.00000000 0.1533000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 18.1557000 0.01853400 0.00000000 3.9864000 0.11544200 0.00000000 1.1429000 0.38620600 0.00000000 0.3594000 0.64008900 0.00000000 0.1146000 0.00000000 1.00000000 a 7 $ NITROGEN (9s,5p) -> [4s,2p] $ S-TYPE FUNCTIONS 9 4 0 5909.4400000 0.00200400 0.00000000 0.00000000 0.00000000 887.4510000 0.01531000 0.00000000 0.00000000 0.00000000 204.7490000 0.07429300 0.00000000 0.00000000 0.00000000 59.8376000 0.25336400 0.00000000 0.00000000 0.00000000 19.9981000 0.60057600 0.00000000 0.00000000 0.00000000 2.6860000 0.24511100 0.00000000 0.00000000 0.00000000 7.1927000 0.00000000 1.00000000 0.00000000 0.00000000 0.7000000 0.00000000 0.00000000 1.00000000 0.00000000 0.2133000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 26.7860000 0.01825700 0.00000000 5.9564000 0.11640700 0.00000000 1.7074000 0.39011100 0.00000000 0.5314000 0.63722100 0.00000000 0.1654000 0.00000000 1.00000000 a 8 $ OXYGEN (9s,5p) -> [4s,2p] $ S-TYPE FUNCTIONS 9 4 0 7816.5400000 0.00203100 0.00000000 0.00000000 0.00000000 1175.8200000 0.01543600 0.00000000 0.00000000 0.00000000 273.1880000 0.07377100 0.00000000 0.00000000 0.00000000 81.1696000 0.24760600 0.00000000 0.00000000 0.00000000 27.1836000 0.61183200 0.00000000 0.00000000 0.00000000 3.4136000 0.24120500 0.00000000 0.00000000 0.00000000 9.5322000 0.00000000 1.00000000 0.00000000 0.00000000 0.9398000 0.00000000 0.00000000 1.00000000 0.00000000 0.2846000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 35.1832000 0.01958000 0.00000000 7.9040000 0.12418900 0.00000000 2.3051000 0.39472700 0.00000000 0.7171000 0.62737500 0.00000000 0.2137000 0.00000000 1.00000000 a 9 $ FLUORINE (9s,5p) -> [4s,2p] $ S-TYPE FUNCTIONS 9 4 0 9994.7900000 0.00201700 0.00000000 0.00000000 0.00000000 1506.0300000 0.01529500 0.00000000 0.00000000 0.00000000 350.2690000 0.07311000 0.00000000 0.00000000 0.00000000 104.0530000 0.24642000 0.00000000 0.00000000 0.00000000 34.8432000 0.61259300 0.00000000 0.00000000 0.00000000 4.3688000 0.24248900 0.00000000 0.00000000 0.00000000 12.2164000 0.00000000 1.00000000 0.00000000 0.00000000 1.2078000 0.00000000 0.00000000 1.00000000 0.00000000 0.3634000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 44.3555000 0.02086800 0.00000000 10.0820000 0.13009200 0.00000000 2.9959000 0.39621900 0.00000000 0.9383000 0.62036800 0.00000000 0.2733000 0.00000000 1.00000000 a 10 $ NEON (9s,5p) -> [4s,2p] $ S-TYPE FUNCTIONS 10 4 0 12100.0000000 0.00120000 0.00000000 0.00000000 0.00000000 1821.0000000 0.00909200 0.00000000 0.00000000 0.00000000 432.8000000 0.04130500 0.00000000 0.00000000 0.00000000 132.5000000 0.13786700 0.00000000 0.00000000 0.00000000 43.7700000 0.36243300 0.00000000 0.00000000 0.00000000 14.9100000 0.47224700 0.00000000 0.00000000 0.00000000 5.1270000 0.13003500 0.00000000 0.00000000 0.00000000 14.9100000 0.00000000 1.00000000 0.00000000 0.00000000 1.4910000 0.00000000 0.00000000 1.00000000 0.00000000 0.4468000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 5 2 0 56.4500000 0.02087500 0.00000000 12.9200000 0.13003200 0.00000000 3.8650000 0.39567900 0.00000000 1.2030000 0.62145000 0.00000000 0.3444000 0.00000000 1.00000000 a 13 $ ALUMINUM (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 12 6 0 23490.0000000 0.00250900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3548.0000000 0.01898600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 823.5000000 0.09291400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 237.7000000 0.33593500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 78.6000000 0.64739100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 78.6000000 0.00000000 0.11193700 0.00000000 0.00000000 0.00000000 0.00000000 29.0500000 0.00000000 0.65597600 0.00000000 0.00000000 0.00000000 0.00000000 11.6200000 0.00000000 0.28334900 0.00000000 0.00000000 0.00000000 0.00000000 3.4650000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.2330000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2018000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0780500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 141.5000000 0.01788200 0.00000000 0.00000000 0.00000000 33.2200000 0.12037500 0.00000000 0.00000000 0.00000000 10.3900000 0.41158000 0.00000000 0.00000000 0.00000000 3.5930000 0.59535300 0.00000000 0.00000000 0.00000000 3.5930000 0.00000000 0.21175800 0.00000000 0.00000000 1.2420000 0.00000000 0.83779500 0.00000000 0.00000000 0.3040000 0.00000000 0.00000000 1.00000000 0.00000000 0.0762900 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 12 6 0 26740.0000000 0.00258300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4076.0000000 0.01923700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 953.3000000 0.09384300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 274.6000000 0.34123500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90.6800000 0.64167500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 90.6800000 0.00000000 0.12143900 0.00000000 0.00000000 0.00000000 0.00000000 33.5300000 0.00000000 0.65314300 0.00000000 0.00000000 0.00000000 0.00000000 13.4600000 0.00000000 0.27762400 0.00000000 0.00000000 0.00000000 0.00000000 4.0510000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.4840000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.2704000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.0993200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 163.7000000 0.01149800 0.00000000 0.00000000 0.00000000 38.3500000 0.07772600 0.00000000 0.00000000 0.00000000 12.0200000 0.26359500 0.00000000 0.00000000 0.00000000 4.1850000 0.75826900 0.00000000 0.00000000 0.00000000 4.1850000 0.00000000 -1.17304500 0.00000000 0.00000000 1.4830000 0.00000000 1.43833500 0.00000000 0.00000000 0.3350000 0.00000000 0.00000000 1.00000000 0.00000000 0.0969900 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 12 6 0 30630.0000000 0.00261900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4684.0000000 0.01947900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1094.0000000 0.09520700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 315.3000000 0.34574200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.1000000 0.63628800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.1000000 0.00000000 0.13070600 0.00000000 0.00000000 0.00000000 0.00000000 38.4200000 0.00000000 0.65027400 0.00000000 0.00000000 0.00000000 0.00000000 15.4500000 0.00000000 0.27230800 0.00000000 0.00000000 0.00000000 0.00000000 4.6560000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.7590000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.3409000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1238000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 187.7000000 0.01315800 0.00000000 0.00000000 0.00000000 43.6300000 0.09049400 0.00000000 0.00000000 0.00000000 13.6000000 0.30505400 0.00000000 0.00000000 0.00000000 4.7660000 0.71357900 0.00000000 0.00000000 0.00000000 4.7660000 0.00000000 -0.79257300 0.00000000 0.00000000 1.7430000 0.00000000 1.42998700 0.00000000 0.00000000 0.4192000 0.00000000 0.00000000 1.00000000 0.00000000 0.1245000 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 12 6 0 35710.0000000 0.00256500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5397.0000000 0.01940500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1250.0000000 0.09559500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 359.9000000 0.34579300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.2000000 0.63579400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 119.2000000 0.00000000 0.13009600 0.00000000 0.00000000 0.00000000 0.00000000 43.9800000 0.00000000 0.65130100 0.00000000 0.00000000 0.00000000 0.00000000 17.6300000 0.00000000 0.27195500 0.00000000 0.00000000 0.00000000 0.00000000 5.4200000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.0740000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.4264000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1519000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 212.9000000 0.01409100 0.00000000 0.00000000 0.00000000 49.6000000 0.09668500 0.00000000 0.00000000 0.00000000 15.5200000 0.32387400 0.00000000 0.00000000 0.00000000 5.4760000 0.69175600 0.00000000 0.00000000 0.00000000 5.4760000 0.00000000 -0.62673700 0.00000000 0.00000000 2.0440000 0.00000000 1.37705100 0.00000000 0.00000000 0.5218000 0.00000000 0.00000000 1.00000000 0.00000000 0.1506000 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (11s,7p) -> [6s,4p] $ S-TYPE FUNCTIONS 12 6 0 40850.0000000 0.00253200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6179.0000000 0.01920700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1425.0000000 0.09525700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 409.2000000 0.34558900 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 135.5000000 0.63640100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 135.5000000 0.00000000 0.12905600 0.00000000 0.00000000 0.00000000 0.00000000 50.1300000 0.00000000 0.64851100 0.00000000 0.00000000 0.00000000 0.00000000 20.2100000 0.00000000 0.27548700 0.00000000 0.00000000 0.00000000 0.00000000 6.2830000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 2.4600000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.5271000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.1884000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 8 4 0 240.8000000 0.01459500 0.00000000 0.00000000 0.00000000 56.5600000 0.09904700 0.00000000 0.00000000 0.00000000 17.8500000 0.33046200 0.00000000 0.00000000 0.00000000 6.3500000 0.68287400 0.00000000 0.00000000 0.00000000 6.3500000 0.00000000 -0.56178500 0.00000000 0.00000000 2.4030000 0.00000000 1.35190100 0.00000000 0.00000000 0.6410000 0.00000000 0.00000000 1.00000000 0.00000000 0.1838000 0.00000000 0.00000000 0.00000000 1.00000000 $Elements supported $H B C N O F Ne Al Si P S Cl ergo-3.8/basis/Ahlrichs-TZV0000644000175000017500000021215413427502153012512 00000000000000$ Basis = Ahlrichs TZV $ Supported Elements $ Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe $ Co Ni Cu Zn Ga Ge As Se Br Kr $ $ REFERENCES $Elements References $-------- ---------- $Li - Kr: A. Schafer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). $ a 3 $ LITHIUM (11s) -> [5s] $ S-TYPE FUNCTIONS 11 5 0 6269.26280100 0.00020541 0.00000000 0.00000000 0.00000000 0.00000000 940.31612430 0.00159166 0.00000000 0.00000000 0.00000000 0.00000000 214.22107530 0.00828698 0.00000000 0.00000000 0.00000000 0.00000000 60.75984018 0.03385637 0.00000000 0.00000000 0.00000000 0.00000000 19.91515203 0.11103226 0.00000000 0.00000000 0.00000000 0.00000000 7.31715098 0.27449383 0.00000000 0.00000000 0.00000000 0.00000000 2.97246742 0.00000000 0.23792456 0.00000000 0.00000000 0.00000000 1.26398523 0.00000000 0.30765412 0.00000000 0.00000000 0.00000000 0.51427490 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07703089 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02893890 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 4 $ BERYLLIUM (11s) -> [5s] $ S-TYPE FUNCTIONS 11 5 0 4700.23656300 0.00023584 0.00000000 0.00000000 0.00000000 0.00000000 704.82845620 0.00182438 0.00000000 0.00000000 0.00000000 0.00000000 160.43110480 0.00939661 0.00000000 0.00000000 0.00000000 0.00000000 45.42534734 0.03690892 0.00000000 0.00000000 0.00000000 0.00000000 14.79833412 0.10897561 0.00000000 0.00000000 0.00000000 0.00000000 5.35124525 0.21694285 0.00000000 0.00000000 0.00000000 0.00000000 2.15420448 0.00000000 0.44695409 0.00000000 0.00000000 0.00000000 0.93363744 0.00000000 0.20866986 0.00000000 0.00000000 0.00000000 0.18791433 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.74648268 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265048 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 a 5 $ BORON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 8564.86606900 0.00022837 0.00000000 0.00000000 0.00000000 0.00000000 1284.15162600 0.00176826 0.00000000 0.00000000 0.00000000 0.00000000 292.27871600 0.00914071 0.00000000 0.00000000 0.00000000 0.00000000 82.77546918 0.03634264 0.00000000 0.00000000 0.00000000 0.00000000 27.01793927 0.11063458 0.00000000 0.00000000 0.00000000 0.00000000 9.81496197 0.23367344 0.00000000 0.00000000 0.00000000 0.00000000 3.93185591 0.00000000 0.41818778 0.00000000 0.00000000 0.00000000 1.65955997 0.00000000 0.22325474 0.00000000 0.00000000 0.00000000 0.35762965 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14246278 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06056059 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 22.45387580 0.00502656 0.00000000 0.00000000 5.10450583 0.03280174 0.00000000 0.00000000 1.49860813 0.13151231 0.00000000 0.00000000 0.50927831 0.33197168 0.00000000 0.00000000 0.18147078 0.00000000 1.00000000 0.00000000 0.64621894 0.00000000 0.00000000 1.00000000 a 6 $ CARBON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 13575.34968 0.00022246 0.00000000 0.00000000 0.00000000 0.00000000 2035.23336800 0.00172327 0.00000000 0.00000000 0.00000000 0.00000000 463.22562360 0.00892557 0.00000000 0.00000000 0.00000000 0.00000000 131.20019600 0.03572798 0.00000000 0.00000000 0.00000000 0.00000000 42.85301589 0.11076260 0.00000000 0.00000000 0.00000000 0.00000000 15.58418577 0.24295628 0.00000000 0.00000000 0.00000000 0.00000000 6.20671385 0.00000000 0.41440263 0.00000000 0.00000000 0.00000000 2.57648965 0.00000000 0.23744969 0.00000000 0.00000000 0.00000000 0.57696339 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22972831 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09516444 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 34.69723224 0.00533337 0.00000000 0.00000000 7.95826228 0.03586411 0.00000000 0.00000000 2.37808269 0.14215873 0.00000000 0.00000000 0.81433208 0.34270472 0.00000000 0.00000000 0.28887547 0.00000000 1.00000000 0.00000000 0.10056824 0.00000000 0.00000000 1.00000000 a 7 $ NITROGEN (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 19730.80065 0.00021888 0.00000000 0.00000000 0.00000000 0.00000000 2957.89587500 0.00169607 0.00000000 0.00000000 0.00000000 0.00000000 673.22133600 0.00879546 0.00000000 0.00000000 0.00000000 0.00000000 190.68249490 0.03535938 0.00000000 0.00000000 0.00000000 0.00000000 62.29544190 0.11095789 0.00000000 0.00000000 0.00000000 0.00000000 22.65416118 0.24982973 0.00000000 0.00000000 0.00000000 0.00000000 8.97914774 0.00000000 0.40623896 0.00000000 0.00000000 0.00000000 3.68630024 0.00000000 0.24338217 0.00000000 0.00000000 0.00000000 0.84660077 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.33647134 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.13647654 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 49.20038051 0.00555524 0.00000000 0.00000000 11.34679054 0.03805238 0.00000000 0.00000000 3.42739724 0.14953671 0.00000000 0.00000000 1.17855251 0.34949305 0.00000000 0.00000000 0.41642205 0.00000000 1.00000000 0.00000000 0.14260826 0.00000000 0.00000000 1.00000000 a 8 $ OXYGEN (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 27032.38263 0.00021726 0.00000000 0.00000000 0.00000000 0.00000000 4052.38713900 0.00168387 0.00000000 0.00000000 0.00000000 0.00000000 922.32722710 0.00873956 0.00000000 0.00000000 0.00000000 0.00000000 261.24070990 0.03523997 0.00000000 0.00000000 0.00000000 0.00000000 85.35464135 0.11153519 0.00000000 0.00000000 0.00000000 0.00000000 31.03503524 0.25588954 0.00000000 0.00000000 0.00000000 0.00000000 12.26086073 0.00000000 0.39768731 0.00000000 0.00000000 0.00000000 4.99870760 0.00000000 0.24627849 0.00000000 0.00000000 0.00000000 1.17031082 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.46474741 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.18504536 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 63.27495480 0.00606851 0.00000000 0.00000000 14.62704938 0.04191258 0.00000000 0.00000000 4.45012235 0.16153841 0.00000000 0.00000000 1.52757996 0.35706951 0.00000000 0.00000000 0.52935118 0.00000000 1.00000000 0.00000000 0.17478421 0.00000000 0.00000000 1.00000000 a 9 $ FLUORINE (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 35479.10044 0.00021545 0.00000000 0.00000000 0.00000000 0.00000000 5318.47289800 0.00167007 0.00000000 0.00000000 0.00000000 0.00000000 1210.48109800 0.00867332 0.00000000 0.00000000 0.00000000 0.00000000 342.85518140 0.03504993 0.00000000 0.00000000 0.00000000 0.00000000 112.01943180 0.11165320 0.00000000 0.00000000 0.00000000 0.00000000 40.71474025 0.25988507 0.00000000 0.00000000 0.00000000 0.00000000 16.03967811 0.00000000 0.39422967 0.00000000 0.00000000 0.00000000 6.50381867 0.00000000 0.24998239 0.00000000 0.00000000 0.00000000 1.54404775 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.61223453 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.24027980 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 80.23390048 0.00636860 0.00000000 0.00000000 18.59401074 0.04430314 0.00000000 0.00000000 5.68679026 0.16867249 0.00000000 0.00000000 1.95110063 0.36166346 0.00000000 0.00000000 0.66970211 0.00000000 1.00000000 0.00000000 0.21651300 0.00000000 0.00000000 1.00000000 a 10 $ NEON (11s,6p) -> [5s,3p] $ S-TYPE FUNCTIONS 11 5 0 45069.46402 0.00021687 0.00000000 0.00000000 0.00000000 0.00000000 6755.97686600 0.00168127 0.00000000 0.00000000 0.00000000 0.00000000 1537.65028600 0.00873561 0.00000000 0.00000000 0.00000000 0.00000000 435.51697670 0.03536127 0.00000000 0.00000000 0.00000000 0.00000000 142.28655640 0.11321521 0.00000000 0.00000000 0.00000000 0.00000000 51.69215380 0.26654653 0.00000000 0.00000000 0.00000000 0.00000000 20.31587049 0.00000000 0.39631960 0.00000000 0.00000000 0.00000000 8.20219426 0.00000000 0.25582811 0.00000000 0.00000000 0.00000000 1.96812763 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.77904756 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.30229502 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 3 0 99.78299603 0.00655692 0.00000000 0.00000000 23.17612410 0.04588801 0.00000000 0.00000000 7.11639459 0.17331288 0.00000000 0.00000000 2.44187114 0.36475268 0.00000000 0.00000000 0.83389606 0.00000000 1.00000000 0.00000000 0.26607311 0.00000000 0.00000000 1.00000000 a 11 $ SODIUM (14s,6p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 26041.10993 0.00061806 0.00000000 0.00000000 0.00000000 0.00000000 3906.12685500 0.00477486 0.00000000 0.00000000 0.00000000 0.00000000 888.97454990 0.02447168 0.00000000 0.00000000 0.00000000 0.00000000 251.45497960 0.09475539 0.00000000 0.00000000 0.00000000 0.00000000 81.65014351 0.26867497 0.00000000 0.00000000 0.00000000 0.00000000 28.90415840 0.47925475 0.00000000 0.00000000 0.00000000 0.00000000 10.62578293 0.33248591 0.00000000 0.00000000 0.00000000 0.00000000 53.76941018 0.00000000 0.01952773 0.00000000 0.00000000 0.00000000 16.30824302 0.00000000 0.09264801 0.00000000 0.00000000 0.00000000 2.37303841 0.00000000 -0.39938670 0.00000000 0.00000000 0.00000000 0.95730773 0.00000000 0.00000000 1.64285954 0.00000000 0.00000000 0.40806461 0.00000000 0.00000000 0.55692597 0.00000000 0.00000000 0.04996758 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01926862 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 138.07979990 0.00579519 0.00000000 32.23270039 0.04162085 0.00000000 9.98160754 0.16281917 0.00000000 3.48220339 0.36011785 0.00000000 1.22991346 0.44858980 0.00000000 0.41743959 0.00000000 1.00000000 a 12 $ MAGNESIUM (14s,6p) -> [5s,2p] $ S-TYPE FUNCTIONS 14 5 0 31438.34955 0.00060912 0.00000000 0.00000000 0.00000000 0.00000000 4715.51533500 0.00470662 0.00000000 0.00000000 0.00000000 0.00000000 1073.16292500 0.02413582 0.00000000 0.00000000 0.00000000 0.00000000 303.57238770 0.09362896 0.00000000 0.00000000 0.00000000 0.00000000 98.62625104 0.26646742 0.00000000 0.00000000 0.00000000 0.00000000 34.94380842 0.47890930 0.00000000 0.00000000 0.00000000 0.00000000 12.85978520 0.33698490 0.00000000 0.00000000 0.00000000 0.00000000 64.87691300 0.00000000 0.01918089 0.00000000 0.00000000 0.00000000 19.72552078 0.00000000 0.09091370 0.00000000 0.00000000 0.00000000 2.89518043 0.00000000 -0.39563756 0.00000000 0.00000000 0.00000000 1.19604547 0.00000000 0.00000000 1.68276034 0.00000000 0.00000000 0.54329451 0.00000000 0.00000000 0.52141092 0.00000000 0.00000000 0.10099104 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03686573 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 6 2 0 179.87189610 0.00537995 0.00000000 42.12006938 0.03931801 0.00000000 13.12050303 0.15740129 0.00000000 4.62575036 0.35919094 0.00000000 1.66952110 0.45533379 0.00000000 0.58551012 0.00000000 1.00000000 a 13 $ ALUMINUM (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 37792.55077 0.00057048 0.00000000 0.00000000 0.00000000 0.00000000 5668.06821700 0.00440930 0.00000000 0.00000000 0.00000000 0.00000000 1289.85828400 0.02263097 0.00000000 0.00000000 0.00000000 0.00000000 364.86596030 0.08802564 0.00000000 0.00000000 0.00000000 0.00000000 118.57631510 0.25223702 0.00000000 0.00000000 0.00000000 0.00000000 42.02486760 0.45960547 0.00000000 0.00000000 0.00000000 0.00000000 15.49950163 0.33277886 0.00000000 0.00000000 0.00000000 0.00000000 75.20802660 0.00000000 0.01925056 0.00000000 0.00000000 0.00000000 23.03140897 0.00000000 0.08790674 0.00000000 0.00000000 0.00000000 3.63487976 0.00000000 -0.34246705 0.00000000 0.00000000 0.00000000 1.60650500 0.00000000 0.00000000 1.51062661 0.00000000 0.00000000 0.76103395 0.00000000 0.00000000 0.58071016 0.00000000 0.00000000 0.16556709 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06004158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 452.52303190 0.00231108 0.00000000 0.00000000 0.00000000 107.08195050 0.01856864 0.00000000 0.00000000 0.00000000 34.13102125 0.08721624 0.00000000 0.00000000 0.00000000 12.58703743 0.26902102 0.00000000 0.00000000 0.00000000 4.98119197 0.52128324 0.00000000 0.00000000 0.00000000 2.00703509 0.60271687 0.00000000 0.00000000 0.00000000 0.80083714 0.00000000 1.00000000 0.00000000 0.00000000 0.20178927 0.00000000 0.00000000 1.00000000 0.00000000 0.05789555 0.00000000 0.00000000 0.00000000 1.00000000 a 14 $ SILICON (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 44773.35808 0.00055915 0.00000000 0.00000000 0.00000000 0.00000000 6717.19921000 0.00432060 0.00000000 0.00000000 0.00000000 0.00000000 1528.89603200 0.02218710 0.00000000 0.00000000 0.00000000 0.00000000 432.54746590 0.08648925 0.00000000 0.00000000 0.00000000 0.00000000 140.61505230 0.24939890 0.00000000 0.00000000 0.00000000 0.00000000 49.85763672 0.46017197 0.00000000 0.00000000 0.00000000 0.00000000 18.43497489 0.34250237 0.00000000 0.00000000 0.00000000 0.00000000 86.53388611 0.00000000 0.02130006 0.00000000 0.00000000 0.00000000 26.62460685 0.00000000 0.09467614 0.00000000 0.00000000 0.00000000 4.49530572 0.00000000 -0.32616265 0.00000000 0.00000000 0.00000000 2.10350457 0.00000000 0.00000000 1.39808039 0.00000000 0.00000000 1.01060949 0.00000000 0.00000000 0.63865787 0.00000000 0.00000000 0.23701751 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08570341 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 394.47503630 0.00262857 0.00000000 0.00000000 0.00000000 93.13768310 0.02055626 0.00000000 0.00000000 0.00000000 29.51960874 0.09207026 0.00000000 0.00000000 0.00000000 10.78166379 0.25565890 0.00000000 0.00000000 0.00000000 4.16265748 0.42111707 0.00000000 0.00000000 0.00000000 1.62479730 0.34401746 0.00000000 0.00000000 0.00000000 0.54306660 0.00000000 1.00000000 0.00000000 0.00000000 0.20582074 0.00000000 0.00000000 1.00000000 0.00000000 0.07005349 0.00000000 0.00000000 0.00000000 1.00000000 a 15 $ PHOSPHORUS (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 52426.99923 0.00055207 0.00000000 0.00000000 0.00000000 0.00000000 7863.26605500 0.00426786 0.00000000 0.00000000 0.00000000 0.00000000 1789.52273300 0.02193153 0.00000000 0.00000000 0.00000000 0.00000000 506.27300160 0.08566717 0.00000000 0.00000000 0.00000000 0.00000000 164.60698550 0.24840687 0.00000000 0.00000000 0.00000000 0.00000000 58.39191872 0.46336754 0.00000000 0.00000000 0.00000000 0.00000000 21.64366320 0.35350558 0.00000000 0.00000000 0.00000000 0.00000000 99.01383762 0.00000000 0.02189568 0.00000000 0.00000000 0.00000000 30.55043982 0.00000000 0.09565047 0.00000000 0.00000000 0.00000000 5.45370877 0.00000000 -0.29454270 0.00000000 0.00000000 0.00000000 2.65033626 0.00000000 0.00000000 1.32943812 0.00000000 0.00000000 1.27266889 0.00000000 0.00000000 0.66109396 0.00000000 0.00000000 0.31645005 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11417467 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 472.27219250 0.00257106 0.00000000 0.00000000 0.00000000 111.58882760 0.02025030 0.00000000 0.00000000 0.00000000 35.44593642 0.09158072 0.00000000 0.00000000 0.00000000 12.99077688 0.25749454 0.00000000 0.00000000 0.00000000 5.04862217 0.42862900 0.00000000 0.00000000 0.00000000 1.99340496 0.34359818 0.00000000 0.00000000 0.00000000 0.66527284 0.00000000 1.00000000 0.00000000 0.00000000 0.25516832 0.00000000 0.00000000 1.00000000 0.00000000 0.09035776 0.00000000 0.00000000 0.00000000 1.00000000 a 16 $ SULFUR (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 60700.92810 0.00054696 0.00000000 0.00000000 0.00000000 0.00000000 9102.61068500 0.00422972 0.00000000 0.00000000 0.00000000 0.00000000 2071.41660100 0.02174782 0.00000000 0.00000000 0.00000000 0.00000000 586.02476820 0.08510005 0.00000000 0.00000000 0.00000000 0.00000000 190.55395020 0.24799128 0.00000000 0.00000000 0.00000000 0.00000000 67.63038426 0.46703640 0.00000000 0.00000000 0.00000000 0.00000000 25.12730691 0.36434588 0.00000000 0.00000000 0.00000000 0.00000000 112.57463010 0.00000000 0.02167004 0.00000000 0.00000000 0.00000000 34.79555422 0.00000000 0.09360230 0.00000000 0.00000000 0.00000000 6.51155562 0.00000000 -0.26068001 0.00000000 0.00000000 0.00000000 3.23990323 0.00000000 0.00000000 1.28420894 0.00000000 0.00000000 1.54771609 0.00000000 0.00000000 0.66036417 0.00000000 0.00000000 0.40541030 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14550651 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 564.36716030 0.00247968 0.00000000 0.00000000 0.00000000 133.42624380 0.01967793 0.00000000 0.00000000 0.00000000 42.46827119 0.08998001 0.00000000 0.00000000 0.00000000 15.61652758 0.25705881 0.00000000 0.00000000 0.00000000 6.10939885 0.43515167 0.00000000 0.00000000 0.00000000 2.44041602 0.34883241 0.00000000 0.00000000 0.00000000 0.83882201 0.00000000 1.00000000 0.00000000 0.00000000 0.31288747 0.00000000 0.00000000 1.00000000 0.00000000 0.10770109 0.00000000 0.00000000 0.00000000 1.00000000 a 17 $ CHLORINE (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 69507.99094 0.00054315 0.00000000 0.00000000 0.00000000 0.00000000 10426.15688 0.00419905 0.00000000 0.00000000 0.00000000 0.00000000 2373.23340600 0.02159214 0.00000000 0.00000000 0.00000000 0.00000000 671.56420070 0.08459885 0.00000000 0.00000000 0.00000000 0.00000000 218.41999790 0.24757250 0.00000000 0.00000000 0.00000000 0.00000000 77.57224971 0.47016930 0.00000000 0.00000000 0.00000000 0.00000000 28.88881528 0.37436371 0.00000000 0.00000000 0.00000000 0.00000000 127.10527180 0.00000000 0.02518217 0.00000000 0.00000000 0.00000000 39.33958296 0.00000000 0.10786112 0.00000000 0.00000000 0.00000000 7.67406800 0.00000000 -0.27408822 0.00000000 0.00000000 0.00000000 3.87456276 0.00000000 0.00000000 1.32138750 0.00000000 0.00000000 1.83858326 0.00000000 0.00000000 0.68636955 0.00000000 0.00000000 0.50229058 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.17962723 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 666.50423280 0.00236327 0.00000000 0.00000000 0.00000000 157.64241690 0.01887930 0.00000000 0.00000000 0.00000000 50.26252098 0.08720634 0.00000000 0.00000000 0.00000000 18.53607811 0.25285613 0.00000000 0.00000000 0.00000000 7.29405328 0.43507155 0.00000000 0.00000000 0.00000000 2.94332490 0.35026513 0.00000000 0.00000000 0.00000000 1.04049708 0.00000000 1.00000000 0.00000000 0.00000000 0.38456415 0.00000000 0.00000000 1.00000000 0.00000000 0.13069643 0.00000000 0.00000000 0.00000000 1.00000000 a 18 $ ARGON (14s,9p) -> [5s,4p] $ S-TYPE FUNCTIONS 14 5 0 79111.42300 0.00051029 0.00000000 0.00000000 0.00000000 0.00000000 11864.74601 0.00394630 0.00000000 0.00000000 0.00000000 0.00000000 2700.16429700 0.02030707 0.00000000 0.00000000 0.00000000 0.00000000 763.95943480 0.07969183 0.00000000 0.00000000 0.00000000 0.00000000 248.45150560 0.23420624 0.00000000 0.00000000 0.00000000 0.00000000 88.28358100 0.44833849 0.00000000 0.00000000 0.00000000 0.00000000 32.94860707 0.36408167 0.00000000 0.00000000 0.00000000 0.00000000 142.55358000 0.00000000 0.02638741 0.00000000 0.00000000 0.00000000 44.16368801 0.00000000 0.11226434 0.00000000 0.00000000 0.00000000 8.95249950 0.00000000 -0.26178922 0.00000000 0.00000000 0.00000000 4.55469209 0.00000000 0.00000000 1.30024850 0.00000000 0.00000000 2.14440790 0.00000000 0.00000000 0.67197237 0.00000000 0.00000000 0.60708777 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.21651432 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 9 4 0 776.77542000 0.00220280 0.00000000 0.00000000 0.00000000 183.80107020 0.01769418 0.00000000 0.00000000 0.00000000 58.69400317 0.08243129 0.00000000 0.00000000 0.00000000 21.70159170 0.24207279 0.00000000 0.00000000 0.00000000 8.58214896 0.42263558 0.00000000 0.00000000 0.00000000 3.49226792 0.34151806 0.00000000 0.00000000 0.00000000 1.26374270 0.00000000 1.00000000 0.00000000 0.00000000 0.46607870 0.00000000 0.00000000 1.00000000 0.00000000 0.15766003 0.00000000 0.00000000 0.00000000 1.00000000 a 19 $ POTASSIUM (17s,10p) -> [6s,3p] $ S-TYPE FUNCTIONS 17 6 0 153976.18330 0.00023663 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 23082.49767 0.00183429 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5253.23447500 0.00953105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1486.95501300 0.03863841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 484.06333730 0.12480769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 173.56653980 0.29278861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 67.11638146 0.40633426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26.33950205 0.20077216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 172.87693570 0.00000000 -0.02420096 0.00000000 0.00000000 0.00000000 0.00000000 53.05864906 0.00000000 -0.11553095 0.00000000 0.00000000 0.00000000 0.00000000 7.92127540 0.00000000 0.57455545 0.00000000 0.00000000 0.00000000 0.00000000 3.21088805 0.00000000 0.57023185 0.00000000 0.00000000 0.00000000 0.00000000 4.56620709 0.00000000 0.00000000 -0.22615763 0.00000000 0.00000000 0.00000000 0.70209907 0.00000000 0.00000000 0.75528392 0.00000000 0.00000000 0.00000000 0.28258943 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03580582 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.01581921 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 728.18449870 0.00261507 0.00000000 0.00000000 172.13265060 0.02067363 0.00000000 0.00000000 54.82984707 0.09320560 0.00000000 0.00000000 20.16626649 0.25436518 0.00000000 0.00000000 7.86107288 0.39131133 0.00000000 0.00000000 3.11052131 0.22481346 0.00000000 0.00000000 11.75733749 0.00000000 -0.02577729 0.00000000 1.51396174 0.00000000 0.57359429 0.00000000 0.58328592 0.00000000 1.07983200 0.00000000 0.21570478 0.00000000 0.00000000 1.00000000 a 20 $ CALCIUM (17s,10p) -> [6s,3p] $ S-TYPE FUNCTIONS 17 6 0 172517.32680 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 25861.51927 0.00180765 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5885.66186700 0.00939438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1665.97300300 0.03810841 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 542.36718150 0.12331204 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 194.57803490 0.29004471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.30359764 0.40587151 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 29.57406259 0.20398411 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.20074660 0.00000000 -0.02441976 0.00000000 0.00000000 0.00000000 0.00000000 58.84029988 0.00000000 -0.11547027 0.00000000 0.00000000 0.00000000 0.00000000 8.96425409 0.00000000 0.56356637 0.00000000 0.00000000 0.00000000 0.00000000 3.68569605 0.00000000 0.56709683 0.00000000 0.00000000 0.00000000 0.00000000 5.24642897 0.00000000 0.00000000 -0.22825334 0.00000000 0.00000000 0.00000000 0.84862622 0.00000000 0.00000000 0.72625219 0.00000000 0.00000000 0.00000000 0.36743301 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.06682158 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.02675973 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 836.97262060 0.00252583 0.00000000 0.00000000 197.93040140 0.02007651 0.00000000 0.00000000 63.13555805 0.09130299 0.00000000 0.00000000 23.28268717 0.25247030 0.00000000 0.00000000 9.11764449 0.39426326 0.00000000 0.00000000 3.63361201 0.23011559 0.00000000 0.00000000 13.49416312 0.00000000 -0.02649502 0.00000000 1.81392598 0.00000000 0.55088108 0.00000000 0.71981826 0.00000000 1.02806166 0.00000000 0.27629577 0.00000000 0.00000000 1.00000000 a 21 $ SCANDIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 191612.91870 0.00023076 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 28723.85036 0.00178903 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 6537.01164900 0.00929904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1850.30971700 0.03773944 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 602.38855160 0.12227148 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 216.17324770 0.28814821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 83.71251788 0.40517543 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 32.90870719 0.20566020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 211.34393230 0.00000000 -0.02452799 0.00000000 0.00000000 0.00000000 0.00000000 65.12892014 0.00000000 -0.11570158 0.00000000 0.00000000 0.00000000 0.00000000 10.03431153 0.00000000 0.55995283 0.00000000 0.00000000 0.00000000 0.00000000 4.15968846 0.00000000 0.56087765 0.00000000 0.00000000 0.00000000 0.00000000 6.00090416 0.00000000 0.00000000 -0.22840494 0.00000000 0.00000000 0.00000000 0.98255784 0.00000000 0.00000000 0.71948970 0.00000000 0.00000000 0.00000000 0.42483193 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.07718546 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03014722 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 947.34122820 0.00247372 0.00000000 0.00000000 224.09699730 0.01974297 0.00000000 0.00000000 71.56033488 0.09035715 0.00000000 0.00000000 26.44482449 0.25201602 0.00000000 0.00000000 10.39379829 0.39675536 0.00000000 0.00000000 4.16063046 0.23208625 0.00000000 0.00000000 15.56573714 0.00000000 -0.02712942 0.00000000 2.11215449 0.00000000 0.55109257 0.00000000 0.84184709 0.00000000 1.00906358 0.00000000 0.32297543 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 30.98939099 0.01190284 0.00000000 0.00000000 8.69054651 0.06765586 0.00000000 0.00000000 2.95202563 0.21332540 0.00000000 0.00000000 1.07619108 0.38391076 0.00000000 0.00000000 0.38338915 0.00000000 1.00000000 0.00000000 0.12534686 0.00000000 0.00000000 1.00000000 a 22 $ TITANIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 211575.69030 0.00023318 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31714.94506 0.00180797 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7217.54765400 0.00939843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2042.93942500 0.03815685 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 665.12896210 0.12374757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 238.74942260 0.29208551 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.50869100 0.41226801 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36.40391921 0.21090534 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 232.72624610 0.00000000 -0.02492014 0.00000000 0.00000000 0.00000000 0.00000000 71.79120971 0.00000000 -0.11746490 0.00000000 0.00000000 0.00000000 0.00000000 11.15853462 0.00000000 0.56503342 0.00000000 0.00000000 0.00000000 0.00000000 4.65481354 0.00000000 0.56211102 0.00000000 0.00000000 0.00000000 0.00000000 6.80346292 0.00000000 0.00000000 -0.23011425 0.00000000 0.00000000 0.00000000 1.12010764 0.00000000 0.00000000 0.72103187 0.00000000 0.00000000 0.00000000 0.48080119 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.08515727 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03265748 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1063.14747300 0.00246908 0.00000000 0.00000000 251.56507060 0.01977335 0.00000000 0.00000000 80.40855485 0.09098798 0.00000000 0.00000000 29.76819327 0.25559900 0.00000000 0.00000000 11.73683056 0.40489387 0.00000000 0.00000000 4.71423752 0.23693403 0.00000000 0.00000000 17.79680370 0.00000000 -0.02787864 0.00000000 2.42726987 0.00000000 0.55672915 0.00000000 0.96823446 0.00000000 1.00554473 0.00000000 0.37056694 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 37.71338472 0.01151384 0.00000000 0.00000000 10.69293118 0.06724634 0.00000000 0.00000000 3.67284470 0.21484208 0.00000000 0.00000000 1.35885903 0.38890893 0.00000000 0.00000000 0.49213295 0.00000000 1.00000000 0.00000000 0.16330521 0.00000000 0.00000000 1.00000000 a 23 $ VANADIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 232340.65060 0.00023072 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 34828.84117 0.00178882 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7926.54486900 0.00929925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2243.77330500 0.03776146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 730.59322940 0.12255910 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 262.32219630 0.28963509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 101.70403800 0.41004703 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 40.06478462 0.21113611 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 255.24014970 0.00000000 -0.02445812 0.00000000 0.00000000 0.00000000 0.00000000 78.80464696 0.00000000 -0.11527205 0.00000000 0.00000000 0.00000000 0.00000000 12.34059895 0.00000000 0.55174749 0.00000000 0.00000000 0.00000000 0.00000000 5.17420192 0.00000000 0.54504528 0.00000000 0.00000000 0.00000000 0.00000000 7.65138945 0.00000000 0.00000000 -0.22967638 0.00000000 0.00000000 0.00000000 1.26397599 0.00000000 0.00000000 0.71683769 0.00000000 0.00000000 0.00000000 0.53861762 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09271930 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03499806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1184.23691500 0.00244498 0.00000000 0.00000000 280.23075190 0.01964345 0.00000000 0.00000000 89.64362714 0.09079695 0.00000000 0.00000000 33.24241125 0.25650768 0.00000000 0.00000000 13.14451445 0.40815394 0.00000000 0.00000000 5.29485341 0.23860378 0.00000000 0.00000000 20.17558685 0.00000000 -0.02824149 0.00000000 2.76058652 0.00000000 0.55574636 0.00000000 1.10089009 0.00000000 0.99319919 0.00000000 0.42013311 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.86113486 0.01148717 0.00000000 0.00000000 12.51602189 0.06824715 0.00000000 0.00000000 4.33138550 0.21837784 0.00000000 0.00000000 1.61388558 0.39245212 0.00000000 0.00000000 0.58749574 0.00000000 1.00000000 0.00000000 0.19515723 0.00000000 0.00000000 1.00000000 a 24 $ CHROMIUM (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 254477.80700 0.00023387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 38131.79705 0.00181426 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 8675.29306100 0.00943639 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2455.00998500 0.03834364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 799.16217790 0.12459195 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 286.90021490 0.29489696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 111.25413230 0.41846150 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 43.86415264 0.21633763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 279.32669170 0.00000000 -0.02345091 0.00000000 0.00000000 0.00000000 0.00000000 86.27473238 0.00000000 -0.11080370 0.00000000 0.00000000 0.00000000 0.00000000 13.55575611 0.00000000 0.53028966 0.00000000 0.00000000 0.00000000 0.00000000 5.69781128 0.00000000 0.51603517 0.00000000 0.00000000 0.00000000 0.00000000 8.56365826 0.00000000 0.00000000 -0.38109546 0.00000000 0.00000000 0.00000000 1.39882968 0.00000000 0.00000000 1.19915914 0.00000000 0.00000000 0.00000000 0.57288171 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.09009617 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03412589 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1306.43988600 0.00242773 0.00000000 0.00000000 309.25311440 0.01954404 0.00000000 0.00000000 98.99627396 0.09065179 0.00000000 0.00000000 36.75691645 0.25699279 0.00000000 0.00000000 14.56665708 0.40935505 0.00000000 0.00000000 5.87399374 0.23729389 0.00000000 0.00000000 22.89099970 0.00000000 -0.02816603 0.00000000 3.08550018 0.00000000 0.56034120 0.00000000 1.21323291 0.00000000 0.98119020 0.00000000 0.44931681 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 43.72007448 0.01362296 0.00000000 0.00000000 12.39124265 0.07893518 0.00000000 0.00000000 4.26394420 0.23833840 0.00000000 0.00000000 1.55252218 0.39526851 0.00000000 0.00000000 0.53761929 0.00000000 1.00000000 0.00000000 0.16493173 0.00000000 0.00000000 1.00000000 a 25 $ MANGANESE (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 277185.00150 0.00022838 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41550.76989 0.00177077 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 9455.97001500 0.00920772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2676.52064800 0.03741597 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 871.46687530 0.12164861 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 312.98306420 0.28824393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 121.44454050 0.41041601 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 47.92259883 0.21372375 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 303.66723160 0.00000000 -0.02458993 0.00000000 0.00000000 0.00000000 0.00000000 93.88140319 0.00000000 -0.11602608 0.00000000 0.00000000 0.00000000 0.00000000 14.87942121 0.00000000 0.55112060 0.00000000 0.00000000 0.00000000 0.00000000 6.28652008 0.00000000 0.53707561 0.00000000 0.00000000 0.00000000 0.00000000 9.48585913 0.00000000 0.00000000 -0.22889263 0.00000000 0.00000000 0.00000000 1.56987062 0.00000000 0.00000000 0.71196170 0.00000000 0.00000000 0.00000000 0.65903214 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10686292 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03926744 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1444.79781800 0.00239941 0.00000000 0.00000000 342.06551200 0.01936929 0.00000000 0.00000000 109.58400890 0.09023611 0.00000000 0.00000000 40.74798817 0.25745468 0.00000000 0.00000000 16.18862657 0.41272352 0.00000000 0.00000000 6.54845060 0.24087700 0.00000000 0.00000000 25.35708644 0.00000000 -0.02870717 0.00000000 3.48301688 0.00000000 0.55208101 0.00000000 1.38588009 0.00000000 0.97226901 0.00000000 0.52555095 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 56.56318912 0.01154325 0.00000000 0.00000000 16.27873471 0.07029985 0.00000000 0.00000000 5.69642739 0.22450771 0.00000000 0.00000000 2.14111479 0.39703065 0.00000000 0.00000000 0.78291802 0.00000000 1.00000000 0.00000000 0.25952311 0.00000000 0.00000000 1.00000000 a 26 $ IRON (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 300784.84640 0.00022806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 45088.97056 0.00176818 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 10262.51632 0.00919271 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2905.28972900 0.03735550 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 946.11487140 0.12151108 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 339.87832890 0.28818881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 131.94425590 0.41126613 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52.11149408 0.21518584 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 329.48839270 0.00000000 -0.02474522 0.00000000 0.00000000 0.00000000 0.00000000 101.92332740 0.00000000 -0.11683089 0.00000000 0.00000000 0.00000000 0.00000000 16.24046274 0.00000000 0.55293621 0.00000000 0.00000000 0.00000000 0.00000000 6.88406758 0.00000000 0.53601640 0.00000000 0.00000000 0.00000000 0.00000000 10.47069378 0.00000000 0.00000000 -0.22912709 0.00000000 0.00000000 0.00000000 1.73600397 0.00000000 0.00000000 0.71159320 0.00000000 0.00000000 0.00000000 0.72577289 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.11595528 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04196823 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1585.39599700 0.00237940 0.00000000 0.00000000 375.38006500 0.01925315 0.00000000 0.00000000 120.31816500 0.09002184 0.00000000 0.00000000 44.78874903 0.25798172 0.00000000 0.00000000 17.82927858 0.41492650 0.00000000 0.00000000 7.22471538 0.24207475 0.00000000 0.00000000 28.14321976 0.00000000 -0.02904176 0.00000000 3.87432414 0.00000000 0.55312260 0.00000000 1.54107523 0.00000000 0.96771137 0.00000000 0.58285615 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 61.99667503 0.01197197 0.00000000 0.00000000 17.87373255 0.07321014 0.00000000 0.00000000 6.27447829 0.23103094 0.00000000 0.00000000 2.35523372 0.39910706 0.00000000 0.00000000 0.85432240 0.00000000 1.00000000 0.00000000 0.27869254 0.00000000 0.00000000 1.00000000 a 27 $ COBALT (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 325817.01550 0.00022568 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 48839.63645 0.00174994 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11114.93731 0.00910031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3146.16036400 0.03699626 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1024.43784600 0.12044270 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 368.02508820 0.28598732 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 142.91229210 0.40908312 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56.48264921 0.21500146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 356.40298320 0.00000000 -0.02476706 0.00000000 0.00000000 0.00000000 0.00000000 110.31165220 0.00000000 -0.11702139 0.00000000 0.00000000 0.00000000 0.00000000 17.65963483 0.00000000 0.55215522 0.00000000 0.00000000 0.00000000 0.00000000 7.50590305 0.00000000 0.53246877 0.00000000 0.00000000 0.00000000 0.00000000 11.50180718 0.00000000 0.00000000 -0.22942470 0.00000000 0.00000000 0.00000000 1.90819946 0.00000000 0.00000000 0.71180934 0.00000000 0.00000000 0.00000000 0.79396697 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.12444449 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04444465 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1731.13691400 0.00239058 0.00000000 0.00000000 409.91750440 0.01938300 0.00000000 0.00000000 131.45648580 0.09090545 0.00000000 0.00000000 48.98743971 0.26146682 0.00000000 0.00000000 19.53707899 0.42157265 0.00000000 0.00000000 7.92872816 0.24571814 0.00000000 0.00000000 31.07601758 0.00000000 -0.02943807 0.00000000 4.28351807 0.00000000 0.55615568 0.00000000 1.70229216 0.00000000 0.96772195 0.00000000 0.64202909 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 68.14074524 0.01198385 0.00000000 0.00000000 19.68524102 0.07368854 0.00000000 0.00000000 6.93221288 0.23085497 0.00000000 0.00000000 2.60251257 0.39281059 0.00000000 0.00000000 0.94016837 0.00000000 0.49652611 0.00000000 0.30381458 0.00000000 0.00000000 0.32719933 a 28 $ NICKEL (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 351535.72940 0.00022529 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 52695.80928 0.00174686 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 11992.46829 0.00908500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3394.57766900 0.03694075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1105.35945800 0.12032820 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 397.14677770 0.28596715 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 154.27542970 0.40983020 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 61.01872378 0.21620643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 384.45559740 0.00000000 -0.02465128 0.00000000 0.00000000 0.00000000 0.00000000 119.04879200 0.00000000 -0.11658505 0.00000000 0.00000000 0.00000000 0.00000000 19.13701222 0.00000000 0.54864127 0.00000000 0.00000000 0.00000000 0.00000000 8.15267186 0.00000000 0.52640051 0.00000000 0.00000000 0.00000000 0.00000000 12.57940864 0.00000000 0.00000000 -0.22797884 0.00000000 0.00000000 0.00000000 2.08708661 0.00000000 0.00000000 0.70703738 0.00000000 0.00000000 0.00000000 0.86432569 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.13283169 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.04684533 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 1883.09074900 0.00237483 0.00000000 0.00000000 445.95155320 0.01928946 0.00000000 0.00000000 143.08430820 0.09071821 0.00000000 0.00000000 53.37292072 0.26181414 0.00000000 0.00000000 21.32191936 0.42309150 0.00000000 0.00000000 8.66435620 0.24641686 0.00000000 0.00000000 34.14425521 0.00000000 -0.02967713 0.00000000 4.71224559 0.00000000 0.55616824 0.00000000 1.87092319 0.00000000 0.96357766 0.00000000 0.70370016 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.59160347 0.01207745 0.00000000 0.00000000 21.59063275 0.07463726 0.00000000 0.00000000 7.62461426 0.23236776 0.00000000 0.00000000 2.86322068 0.39042652 0.00000000 0.00000000 1.03110634 0.00000000 0.51501528 0.00000000 0.33060761 0.00000000 0.00000000 0.33962671 a 29 $ COPPER (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 377518.79920 0.00022812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 56589.98431 0.00176880 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 12878.71171 0.00919935 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3645.37521400 0.03741102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1187.00729400 0.12189874 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 426.46421900 0.28983901 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 165.70660160 0.41531872 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65.59894271 0.21905799 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 414.41265810 0.00000000 -0.02468253 0.00000000 0.00000000 0.00000000 0.00000000 128.32056040 0.00000000 -0.11716827 0.00000000 0.00000000 0.00000000 0.00000000 20.62208975 0.00000000 0.55301316 0.00000000 0.00000000 0.00000000 0.00000000 8.78212260 0.00000000 0.52242719 0.00000000 0.00000000 0.00000000 0.00000000 13.74137201 0.00000000 0.00000000 -0.22736062 0.00000000 0.00000000 0.00000000 2.24312468 0.00000000 0.00000000 0.71761211 0.00000000 0.00000000 0.00000000 0.89370549 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.10836700 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.03880618 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 2034.75966900 0.00235248 0.00000000 0.00000000 481.90468110 0.01913407 0.00000000 0.00000000 154.67482960 0.09017111 0.00000000 0.00000000 57.74057697 0.26063285 0.00000000 0.00000000 23.09905281 0.42093486 0.00000000 0.00000000 9.38824786 0.24344615 0.00000000 0.00000000 37.59617121 0.00000000 -0.02899109 0.00000000 5.12406908 0.00000000 0.54919084 0.00000000 2.01199961 0.00000000 0.93793330 0.00000000 0.73860686 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 74.12946064 0.01436322 0.00000000 0.00000000 21.35984259 0.08662818 0.00000000 0.00000000 7.49952405 0.25631431 0.00000000 0.00000000 2.76013942 0.40374062 0.00000000 0.00000000 0.95362061 0.00000000 1.00000000 0.00000000 0.28420863 0.00000000 0.00000000 1.00000000 a 30 $ ZINC (17s,10p,6d) -> [6s,3p,3d] $ S-TYPE FUNCTIONS 17 6 0 405924.31030 0.00022442 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 60846.95574 0.00174021 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 13847.34309 0.00905133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 3919.61585500 0.03681734 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1276.35941700 0.12004850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 458.67254440 0.28576058 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 178.28725250 0.41087462 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 70.61219284 0.21816962 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 443.88077950 0.00000000 -0.02493427 0.00000000 0.00000000 0.00000000 0.00000000 137.55875270 0.00000000 -0.11817956 0.00000000 0.00000000 0.00000000 0.00000000 22.26808348 0.00000000 0.55367318 0.00000000 0.00000000 0.00000000 0.00000000 9.52173106 0.00000000 0.52628935 0.00000000 0.00000000 0.00000000 0.00000000 14.87411407 0.00000000 0.00000000 -0.22929955 0.00000000 0.00000000 0.00000000 2.46475176 0.00000000 0.00000000 0.71135485 0.00000000 0.00000000 0.00000000 1.01132722 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.14919852 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.05144187 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 10 3 0 2205.35085300 0.00233562 0.00000000 0.00000000 522.35300700 0.01903102 0.00000000 0.00000000 167.73055540 0.08995576 0.00000000 0.00000000 62.67004537 0.26113249 0.00000000 0.00000000 25.10974946 0.42348448 0.00000000 0.00000000 10.22514268 0.24618927 0.00000000 0.00000000 40.71344252 0.00000000 -0.03002967 0.00000000 5.62470907 0.00000000 0.55575255 0.00000000 2.22799491 0.00000000 0.95581013 0.00000000 0.83354742 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 3 0 88.55431531 0.01272817 0.00000000 0.00000000 25.72152556 0.07939450 0.00000000 0.00000000 9.12783676 0.24491507 0.00000000 0.00000000 3.43123641 0.40390526 0.00000000 0.00000000 1.23089206 0.00000000 1.00000000 0.00000000 0.39031845 0.00000000 0.00000000 1.00000000 a 31 $ GALLIUM (17s,12p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 435548.66250 0.00023646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 65289.58903 0.00183353 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 14858.78426 0.00953719 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4205.97347300 0.03880341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1369.64164300 0.12661605 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 492.30348900 0.30175310 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 191.41923230 0.43543934 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 75.84055867 0.23282364 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 474.30810610 0.00000000 -0.02674371 0.00000000 0.00000000 0.00000000 0.00000000 147.10297560 0.00000000 -0.12654658 0.00000000 0.00000000 0.00000000 0.00000000 23.98259943 0.00000000 0.58840347 0.00000000 0.00000000 0.00000000 0.00000000 10.29823009 0.00000000 0.56324272 0.00000000 0.00000000 0.00000000 0.00000000 16.05038143 0.00000000 0.00000000 -0.24516440 0.00000000 0.00000000 0.00000000 2.69884688 0.00000000 0.00000000 0.74578050 0.00000000 0.00000000 0.00000000 1.14285887 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.20217652 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.07198015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 2432.01710700 0.00224341 0.00000000 0.00000000 0.00000000 0.00000000 576.12049580 0.01834227 0.00000000 0.00000000 0.00000000 0.00000000 185.11584350 0.08727970 0.00000000 0.00000000 0.00000000 0.00000000 69.24657256 0.25684868 0.00000000 0.00000000 0.00000000 0.00000000 27.81810778 0.42398378 0.00000000 0.00000000 0.00000000 0.00000000 11.42022994 0.25701340 0.00000000 0.00000000 0.00000000 0.00000000 42.81966153 0.00000000 -0.01932652 0.00000000 0.00000000 0.00000000 6.38859010 0.00000000 0.31571387 0.00000000 0.00000000 0.00000000 2.66989933 0.00000000 0.57617793 0.00000000 0.00000000 0.00000000 1.07817838 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.22796559 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.06283623 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 103.92331830 0.01146461 0.00000000 30.37109439 0.07362575 0.00000000 10.87207810 0.23505107 0.00000000 4.15491379 0.40318564 0.00000000 1.53456591 0.40824748 0.00000000 0.51114264 0.00000000 1.00000000 a 32 $ GERMANIUM (17s,12p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 466115.00590 0.00022487 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 69875.42076 0.00174354 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 15903.27672 0.00906915 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4501.82334500 0.03690617 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1466.05709200 0.12050168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 527.07841730 0.28748642 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 205.00395070 0.41622322 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 81.25159607 0.22397846 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 505.74661280 0.00000000 -0.02518461 0.00000000 0.00000000 0.00000000 0.00000000 156.96593740 0.00000000 -0.11898930 0.00000000 0.00000000 0.00000000 0.00000000 25.76144818 0.00000000 0.54930136 0.00000000 0.00000000 0.00000000 0.00000000 11.10665469 0.00000000 0.52939309 0.00000000 0.00000000 0.00000000 0.00000000 17.27205910 0.00000000 0.00000000 -0.22854596 0.00000000 0.00000000 0.00000000 2.94382891 0.00000000 0.00000000 0.68377930 0.00000000 0.00000000 0.00000000 1.28391649 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.25873337 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.09352491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 12 5 0 2633.93462400 0.00221439 0.00000000 0.00000000 0.00000000 0.00000000 624.00161630 0.01814090 0.00000000 0.00000000 0.00000000 0.00000000 200.58528400 0.08663218 0.00000000 0.00000000 0.00000000 0.00000000 75.09708153 0.25649021 0.00000000 0.00000000 0.00000000 0.00000000 30.21438847 0.42658611 0.00000000 0.00000000 0.00000000 0.00000000 12.44008757 0.26200527 0.00000000 0.00000000 0.00000000 0.00000000 45.98131600 0.00000000 -0.02032177 0.00000000 0.00000000 0.00000000 6.99456544 0.00000000 0.32013745 0.00000000 0.00000000 0.00000000 2.96860013 0.00000000 0.59051015 0.00000000 0.00000000 0.00000000 1.23209885 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.28981615 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08556461 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 119.44887580 0.01058654 0.00000000 35.06291529 0.06960128 0.00000000 12.63692453 0.22807035 0.00000000 4.88886729 0.40301067 0.00000000 1.84531954 0.41304847 0.00000000 0.63571159 0.00000000 1.00000000 a 33 $ ARSENIC (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 498032.42160 0.00022740 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 74656.86874 0.00176328 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16990.96000 0.00917280 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4809.62003200 0.03733783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1566.28870600 0.12199536 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 563.21360500 0.29137475 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 219.11179980 0.42326351 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 86.86606103 0.22921464 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 538.19512480 0.00000000 -0.02525420 0.00000000 0.00000000 0.00000000 0.00000000 167.14850220 0.00000000 -0.11915461 0.00000000 0.00000000 0.00000000 0.00000000 27.60551716 0.00000000 0.54628496 0.00000000 0.00000000 0.00000000 0.00000000 11.94785852 0.00000000 0.53001521 0.00000000 0.00000000 0.00000000 0.00000000 18.53802313 0.00000000 0.00000000 -0.23479188 0.00000000 0.00000000 0.00000000 3.20189857 0.00000000 0.00000000 0.69167053 0.00000000 0.00000000 0.00000000 1.43565221 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.31837805 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.11622632 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2678.94215500 0.00233190 0.00000000 0.00000000 0.00000000 0.00000000 634.61765840 0.01904215 0.00000000 0.00000000 0.00000000 0.00000000 203.93967610 0.09022974 0.00000000 0.00000000 0.00000000 0.00000000 76.32389037 0.26169038 0.00000000 0.00000000 0.00000000 0.00000000 30.66412494 0.41857168 0.00000000 0.00000000 0.00000000 0.00000000 12.50505673 0.23447830 0.00000000 0.00000000 0.00000000 0.00000000 49.25622955 0.00000000 -0.02123554 0.00000000 0.00000000 0.00000000 7.72748915 0.00000000 0.30470207 0.00000000 0.00000000 0.00000000 3.54104935 0.00000000 0.52888373 0.00000000 0.00000000 0.00000000 1.69855855 0.00000000 0.37272251 0.00000000 0.00000000 0.00000000 0.76848071 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30050823 0.00000000 0.00000000 0.00000000 0.35023592 0.00000000 0.09819064 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 135.33289310 0.00992911 0.00000000 39.86021274 0.06656884 0.00000000 14.44642836 0.22275768 0.00000000 5.64329004 0.40309224 0.00000000 2.16681886 0.41671668 0.00000000 0.76514971 0.00000000 1.00000000 a 34 $ SELENIUM (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 531071.66700 0.00024109 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 79603.04412 0.00186964 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 18115.84424 0.00972716 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5127.89231900 0.03960479 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1669.91308400 0.12948855 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 600.57534530 0.30959437 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 233.70021250 0.45115769 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 92.67244393 0.24579189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 571.57513680 0.00000000 -0.02689571 0.00000000 0.00000000 0.00000000 0.00000000 177.63686370 0.00000000 -0.12670989 0.00000000 0.00000000 0.00000000 0.00000000 29.51776705 0.00000000 0.57699002 0.00000000 0.00000000 0.00000000 0.00000000 12.82439979 0.00000000 0.56369075 0.00000000 0.00000000 0.00000000 0.00000000 19.84823584 0.00000000 0.00000000 -0.25132416 0.00000000 0.00000000 0.00000000 3.47440185 0.00000000 0.00000000 0.72905417 0.00000000 0.00000000 0.00000000 1.59889108 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.38333469 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.14049742 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 2815.35005700 0.00255690 0.00000000 0.00000000 0.00000000 0.00000000 666.92558300 0.02087403 0.00000000 0.00000000 0.00000000 0.00000000 214.34213190 0.09877210 0.00000000 0.00000000 0.00000000 0.00000000 80.24668794 0.28471821 0.00000000 0.00000000 0.00000000 0.00000000 32.25108129 0.45003585 0.00000000 0.00000000 0.00000000 0.00000000 13.10643256 0.24416091 0.00000000 0.00000000 0.00000000 0.00000000 53.36610852 0.00000000 -0.02155846 0.00000000 0.00000000 0.00000000 8.18277772 0.00000000 0.32662311 0.00000000 0.00000000 0.00000000 3.62399457 0.00000000 0.57740499 0.00000000 0.00000000 0.00000000 1.63415914 0.00000000 0.34301321 0.00000000 0.00000000 0.00000000 0.58418320 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.23966269 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.08878513 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 151.82910280 0.00939703 0.00000000 44.83999252 0.06408650 0.00000000 16.32899951 0.21834238 0.00000000 6.43050576 0.40314790 0.00000000 2.50480252 0.41966491 0.00000000 0.90271148 0.00000000 1.00000000 a 35 $ BROMINE (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 565073.25260 0.00023660 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 84701.72318 0.00183483 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 19276.27190 0.00954658 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5456.42845800 0.03887714 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1776.95035000 0.12718314 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 639.19398280 0.30437662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 248.78823960 0.44490940 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 98.67830549 0.24381643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 606.07824570 0.00000000 -0.02652716 0.00000000 0.00000000 0.00000000 0.00000000 188.45598480 0.00000000 -0.12484585 0.00000000 0.00000000 0.00000000 0.00000000 31.49714451 0.00000000 0.56468684 0.00000000 0.00000000 0.00000000 0.00000000 13.73600832 0.00000000 0.55555269 0.00000000 0.00000000 0.00000000 0.00000000 21.20321277 0.00000000 0.00000000 -0.24940920 0.00000000 0.00000000 0.00000000 3.76164202 0.00000000 0.00000000 0.71213120 0.00000000 0.00000000 0.00000000 1.77359340 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.45197414 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.16613377 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3019.69557200 0.00249710 0.00000000 0.00000000 0.00000000 0.00000000 715.35481130 0.02041927 0.00000000 0.00000000 0.00000000 0.00000000 229.98328750 0.09689715 0.00000000 0.00000000 0.00000000 0.00000000 86.16784462 0.28053901 0.00000000 0.00000000 0.00000000 0.00000000 34.66787080 0.44606390 0.00000000 0.00000000 0.00000000 0.00000000 14.11387031 0.24410074 0.00000000 0.00000000 0.00000000 0.00000000 57.08565308 0.00000000 -0.02185595 0.00000000 0.00000000 0.00000000 8.81938458 0.00000000 0.32707075 0.00000000 0.00000000 0.00000000 3.93403029 0.00000000 0.57855230 0.00000000 0.00000000 0.00000000 1.79988304 0.00000000 0.33570988 0.00000000 0.00000000 0.00000000 0.66899411 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.27136238 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.10083790 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 168.85370260 0.00896640 0.00000000 49.97794992 0.06206206 0.00000000 18.27491334 0.21474732 0.00000000 7.24556946 0.40335337 0.00000000 2.85623150 0.42208813 0.00000000 1.04596211 0.00000000 1.00000000 a 36 $ KRYPTON (17s,13p,6p) -> [6s,5p,2d] $ S-TYPE FUNCTIONS 17 6 0 600250.97570 0.00023741 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 89976.65078 0.00184102 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 20476.81422 0.00957956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 5796.15540800 0.03902065 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1887.59132000 0.12772646 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 679.11458520 0.30596521 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 264.38244510 0.44857474 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 104.88368570 0.24722957 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 641.47370760 0.00000000 -0.02674528 0.00000000 0.00000000 0.00000000 0.00000000 199.57524820 0.00000000 -0.12571123 0.00000000 0.00000000 0.00000000 0.00000000 33.54546295 0.00000000 0.56483736 0.00000000 0.00000000 0.00000000 0.00000000 14.68395514 0.00000000 0.55972766 0.00000000 0.00000000 0.00000000 0.00000000 22.60310186 0.00000000 0.00000000 -0.25298772 0.00000000 0.00000000 0.00000000 4.06506830 0.00000000 0.00000000 0.70992160 0.00000000 0.00000000 0.00000000 1.96110271 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.52465148 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.19332400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ P-TYPE FUNCTIONS 13 5 0 3232.95896100 0.00248856 0.00000000 0.00000000 0.00000000 0.00000000 765.96442690 0.02037901 0.00000000 0.00000000 0.00000000 0.00000000 246.33940810 0.09697719 0.00000000 0.00000000 0.00000000 0.00000000 92.36528304 0.28199961 0.00000000 0.00000000 0.00000000 0.00000000 37.19950955 0.45116254 0.00000000 0.00000000 0.00000000 0.00000000 15.17216653 0.24917132 0.00000000 0.00000000 0.00000000 0.00000000 60.93132170 0.00000000 -0.02217360 0.00000000 0.00000000 0.00000000 9.47926007 0.00000000 0.32838463 0.00000000 0.00000000 0.00000000 4.25646863 0.00000000 0.58124997 0.00000000 0.00000000 0.00000000 1.97293138 0.00000000 0.32863542 0.00000000 0.00000000 0.00000000 0.76337109 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.30943626 0.00000000 0.00000000 0.00000000 0.55671931 0.00000000 0.11569704 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 $ D-TYPE FUNCTIONS 6 2 0 186.41760900 0.00861203 0.00000000 55.27412435 0.06039441 0.00000000 20.28321912 0.21181332 0.00000000 8.08845370 0.40366293 0.00000000 3.22140338 0.42402861 0.00000000 1.19521701 0.00000000 1.00000000 ergo-3.8/config_examples.txt0000644000175000017500000002673313501637044013163 00000000000000on dallas, if you want to link with LAPACK env LIBS=-llapack ./configure on etorofu: env CFLAGS="-O4 -march=x86-64 -ffast-math -fexpensive-optimizations -funroll-loops -std=c99" ./configure on juliana (lenngren): module add i-compilers env CC=icc CFLAGS='-O2 -xP -ip -restrict' ./configure on juliana (lenngren), if you want to link with LAPACK: env CC=icc CFLAGS='-O2 -xP -ip -restrict' LIBS='-L/pdc/vol/mkl/7.2.0-008/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/7.2.0-008/lib/em64t' ./configure on juliana (lenngren), using gcc 4.2 and openmp module add gcc/4.2.pre20070501 env CC=gcc CXX=g++ CXXFLAGS='-O2 -fopenmp' LDFLAGS='-fopenmp' LIBS='-L/pdc/vol/mkl/7.2.0-008/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/7.2.0-008/lib/em64t' ./configure on juliana (lenngren), using MPI compiler module add i-compilers scampi env CC='mpicc -ccl icc' CFLAGS='-O2 -xP -ip -restrict' ./configure on juliana (lenngren), using MPI compiler and LAPACK module add i-compilers scampi env CC='mpicc -ccl icc' CFLAGS='-O2 -xP -ip -restrict' LIBS='-L/pdc/vol/mkl/7.2.0-008/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/7.2.0-008/lib/em64t' ./configure on juliana (lenngren), using pg compiler env CC=pgcc CXX=pgCC CFLAGS='-fastsse' CXXFLAGS='-fastsse' LIBS='-L/pdc/vol/mkl/7.2.0-008/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/7.2.0-008/lib/em64t' ./configure on sarek.hpc2n.umu.se, linking with LAPACK: env LIBS='-L/usr/lib/atlas -llapack -lblas' ./configure on sarek.hpc2n.umu.se with pgi compiler, linking with LAPACK: module add pgi env CC=pgcc CXX=pgcpp CFLAGS='-fast' CXXFLAGS='-fast' LIBS='-L/usr/lib/atlas -llapack -lblas' ./configure on sarek.hpc2n.umu.se with pathscale compiler, using goto blas: module add psc env CC=pathcc CFLAGS=-O3 CXX=pathCC CXXFLAGS=-O3 LIBS='-lgoto -llapack -lgoto' ./configure --disable-critical-warnings on akka.hpc2n.umu.se using gcc with openmp and goto blas: env CXXFLAGS='-O3 -fopenmp' LDFLAGS='-fopenmp' LIBS='/home/e/elias/ergosvn/ergo/goto/GotoBLAS2/libgoto2_penryn-r1.11p1.a -lgfortran' ./configure on akka.hpc2n.umu.se using icc version 10.1 with openmp and goto blas: module load intel-compiler/10.1 Change 2010-09-12: now it seems to work with the latest icpc (11.1) also: module load intel-compiler env CXX=icpc CXXFLAGS='-O3 -openmp' CC=icc CFLAGS='-O3 -openmp' LDFLAGS='-openmp' LIBS='/home/e/elias/ergosvn/ergo/goto/GotoBLAS2/libgoto2_penryn-r1.11p1.a -lgfortran' ./configure on akka.hpc2n.umu.se using icc and MKL (this worked 2011-08-20): module load intel-compiler module load intel-mkl env CXX=icpc CXXFLAGS='-O3 -openmp' CC=icc CFLAGS='-O3 -openmp' LDFLAGS='-openmp -L/lap/intel-mkl/10.3.3.174/mkl/lib/intel64 -Wl,-rpath -Wl,/lap/intel-mkl/10.3.3.174/mkl/lib/intel64' LIBS='-lmkl_intel_lp64 -lmkl_sequential -lmkl_core' ./configure --disable-critical-warnings on abisko.hpc2n.umu.se using icc and MKL (this worked 2016-02-18): env CXX=icpc CXXFLAGS="-O2 -openmp $MKL_INCLUDE" CC=icc CFLAGS="-O2 -openmp $MKL_INCLUDE" LDFLAGS="-openmp $MKL_LDFLAGS" LIBS='-lmkl_intel_lp64 -lmkl_sequential -lmkl_core' ../configure --disable-critical-warnings on sgi3k, to get 1e-33 precision: env CC=c99 ./configure --with-precision=l on sgi3k, linking with LAPACK env CC=c99 LIBS=-lcomplib.sgimath ./configure on mozart.nsc.liu.se, with LAPACK env LIBS="-L$MKL_ROOT -lmkl_lapack" ./configure on mozart.nsc.liu.se, using "home-made" gcc 4.2 with openmp export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/y_eliru/gcc/installdir/lib env CC=/home/y_eliru/gcc/installdir/bin/gcc CFLAGS='-O3 -fopenmp' CXX=/home/y_eliru/gcc/installdir/bin/g++ CXXFLAGS='-O3 -fopenmp' LDFLAGS='-fopenmp' LIBS="-lm -lmkl_lapack -lmkl -lpthread -L/usr/local/intel/mkl/8.0.1/lib/64 -lmkl_lapack -L/home/y_eliru/gcc/installdir/lib" ./configure on AIX/OSX: CC=xlc CFLAGS="-O3 -qstrict -qlanglvl=stdc99" ./configure to choose precision: (choices are short, double, long) ./configure --with-precision=l on zeta (athlon, gcc-4.1) LDFLAGS="-static -L/home/pawsa/archive/Linux_HAMMER64SSE2_2/lib" LIBS="/usr/lib64/liblapack.a -lpthread -lblas -lgfortran" CFLAGS="-O3 -ftree-vectorize -std=c99" CXXFLAGS=-O3 ./configure To get all compiler warnings both for c and c++ code: env CC='gcc -Wall' CXX='g++ -Wall' ./configure on 32GB mem Itanium computer at PDC (luc2): module add i-compilers/9.1.042 env CC=icc CFLAGS='-O2 -ip -restrict' LIBS='-L/pdc/vol/mkl/7.2.0-008/lib/64 -lmkl_lapack -lmkl -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/7.2.0-008/lib/64' ./configure on 32GB mem Itanium computer at PDC (luc2), using gcc version 4.2 with OpenMP: module add gcc/4.2.pre20070501 env CC=gcc CFLAGS='-O3 -fopenmp' CXX=g++ CXXFLAGS='-O3 -fopenmp' LDFLAGS='-fopenmp' LIBS='-lm -lmkl_lapack -lmkl -lpthread -L/pdc/vol/mkl/8.0.019/lib/64 -lmkl_lapack -lpthread -Wl,--rpath,/pdc/vol/mkl/8.0.019/lib/64 -Wl,-rpath -Wl,/pdc/vol/gcc/4.2.pre20070501/lib -lgomp' ./configure on neolith.nsc.liu.se using gcc v 4.1.1 with OpenMP: env CC=gcc CFLAGS='-fopenmp -O3' CXX=g++ CXXFLAGS='-fopenmp -O3' LDFLAGS='-fopenmp' LIBS='-lm -L/software/intel/cmkl/9.1/lib/em64t -lmkl_lapack -lmkl -Wl,-rpath=/software/intel/cmkl/9.1/lib/em64t' ./configure on neolith.nsc.liu.se using icc v 9.1: module add icc/9.1.051 env CC=icc CFLAGS='-O3' CXX=icpc CXXFLAGS='-O3' LIBS='-lpthread -L/software/intel/cmkl/9.1/lib/em64t -lmkl_lapack -lmkl -Wl,-rpath=/software/intel/cmkl/9.1/lib/em64t' ./configure on neolith.nsc.liu.se using icc v 10.1 and MKL: module load icc/10.1 module load mkl env CC='icc -Nmkl' CFLAGS='-openmp' CXX='icpc -Nmkl' CXXFLAGS='-openmp' ./configure on kappa.nsc.liu.se using icc v 12.0 and MKL (this worked 2011-07-21): module load icc/12.0.3 module load mkl/10.3.3.174 env CC='icc -Nmkl' CFLAGS='-openmp' CXX='icpc -Nmkl' CXXFLAGS='-openmp' LDFLAGS='-lmkl_intel_lp64 -lmkl_sequential -lmkl_core' ./configure --disable-critical-warnings on 256 GB mem Itanium computer at PDC (key) using icc and OpenMP: module add i-compilers/10.1.2008-02-07 env CC=icc CFLAGS='-O2 -ip -restrict -openmp' CXX=icpc CXXFLAGS='-O2 -ip -restrict -openmp' LIBS='-L/pdc/vol/mkl/7.2.0-008/lib/64 -lmkl_lapack -lmkl -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/7.2.0-008/lib/64' ./configure on juliana (lenngren), using icc 10.1, openmp and mkl 8.0. env CC=icc CFLAGS='-O2 -ip -restrict -openmp' CXX=icpc CXXFLAGS='-O2 -ip -restrict -openmp' LIBS='-L/pdc/vol/mkl/8.0.019/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread -Wl,--rpath,/pdc/vol/mkl/8.0.019/lib/em64t' ./configure on isis.uppmax.uu.se, using gcc version 4.3.2 and own downloaded ACML: env CC=gcc CXX=g++ CFLAGS='-fopenmp -O3' CXXFLAGS='-fopenmp -O3' LIBS='-L/bubo/home/h20/eliasr/acml/installation/gfortran64/lib -static -lacml -lgfortran' ./configure on kalkyl.uppmax.uu.se using gcc 4.4.2 with OpenMP and Goto BLAS: module load gcc env CXXFLAGS='-O3 -fopenmp' LDFLAGS='-fopenmp' LIBS='/bubo/home/h20/eliasr/goto/GotoBLAS2/libgoto2.a -lgfortran' ./configure (Not so good performance for OpenMP matrix stuff, probably due to gcc openmp having much initilization overhead.) on kalkyl.uppmax.uu.se using icc 10.1 with OpenMP and Goto BLAS (Goto compiled with gcc 4.4.2): module load intel/10.1 Change 2010-09-12: now it seems to work with the latest icpc (11.1) also: module load intel env CXX=icpc CXXFLAGS='-O3 -openmp' LDFLAGS='-openmp' LIBS='/bubo/home/h20/eliasr/goto/GotoBLAS2/libgoto2.a -lgfortran' ./configure (Better performance for OpenMP matrix stuff, probably due to icc openmp having less initilization overhead.) on kalkyl using MKL: module load intel env CXX=icpc CXXFLAGS='-O3 -openmp' LDFLAGS='-openmp -mkl=sequential' ./configure --disable-critical-warnings ( we should really fix it so the --disable-critical-warnings is not needed. ) on kalkyl using Intel 12.0 and MKL: module load intel/12.0 env CXX=icpc CXXFLAGS='-O3 -openmp' LDFLAGS='-openmp -mkl=sequential' ./configure --disable-critical-warnings on lindgren (Cray machine at PDC) with Intel compiler module swap PrgEnv-pgi PrgEnv-intel module load xt-libsci fftw env CC=cc CFLAGS=-openmp CXX=CC CXXFLAGS=-openmp ./configure --disable-critical-warnings (with module load perftools this gives internal compiler error) on lindgren (Cray machine at PDC) with gnu compiler and profiling module swap PrgEnv-pgi/3.0.20 PrgEnv-gnu/3.0.20 module swap gcc/4.5.0 gcc/4.4.3 env CC=cc CFLAGS='-fopenmp -O3' CXX=CC CXXFLAGS='-fopenmp -O3' LDFLAGS=-fopenmp ./configure --disable-critical-warnings --enable-linalgebra-templates module load perftools make clean && make on ferlin.pdc.kth.se module load i-compilers/11.1 mkl/11.1 env CC=icc CFLAGS='-O2 -ip -restrict -openmp' CXX=icpc CXXFLAGS='-O2 -ip -restrict -openmp' LDFLAGS='-L/pdc/vol/i-compilers/11.1/icc/mkl/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -Wl,--rpath,/pdc/vol/i-compilers/11.1/icc/mkl/lib/em64t' ./configure --disable-critical-warnings on povel.pdc.kth.se module load i-compilers/11.1 mkl/11.1 env CC=icc CFLAGS='-O2 -ip -restrict -openmp' CXX=icpc CXXFLAGS='-O2 -ip -restrict -openmp' LDFLAGS='-L/pdc/vol/i-compilers/11.1/icc/mkl/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -Wl,--rpath,/pdc/vol/i-compilers/11.1/icc/mkl/lib/em64t' ./configure --disable-critical-warnings in Cygwin on a Windows machine: ./configure --enable-linalgebra-templates --disable-silent-rules LDFLAGS='-Wl,--stack,8000000' on MareNostrum III at Barcelona Supercomputing Center (config instructions from Harald Servat): module load mkl CC=icc CFLAGS='-g -O3 -xAVX -openmp -mkl=sequential' CXX=icpc CXXFLAGS='-g -O3 -xAVX -openmp -mkl=sequential' ./configure --disable-critical-warnings on milou.uppmax.uu.se using OpenBlas: env CXXFLAGS='-O3 -fopenmp' LIBS=/home/eliasr/OpenBlas/inst/serial/lib/libopenblas_sandybridge-r0.2.8.a LDFLAGS='-lgfortran -lpthread' ./configure on triolith.nsc.liu.se (July 2015): module load buildenv-intel/2015-1 env CC=icc CFLAGS='-O2 -openmp' CXX=icpc CXXFLAGS='-O2 -openmp' LDFLAGS='-Nmkl -mkl=sequential' ./configure on triolith.nsc.liu.se (July 2017): module load buildenv-intel/2017 env CC=icc CFLAGS='-O2 -qopenmp' CXX=icpc CXXFLAGS='-O2 -qopenmp' LDFLAGS='-Nmkl -mkl=sequential' ./configure on triolith.nsc.liu.se using gcc/6.1.0 and OpenBLAS (build serial OpenBLAS using "make USE_THREAD=0") (June 2016): module load gcc/6.1.0 env CC=gcc CXX=g++ CFLAGS='-O3 -fopenmp' CXXFLAGS='-O3 -fopenmp' LIBS=/home/x_eliru/OpenBLAS/OpenBLAS-0.2.18/libopenblas_sandybridge-r0.2.18.a LDFLAGS='-lgfortran -lpthread' ./configure on beskow.pdc.kth.se using Intel compiler and MKL (Aug 2015): module swap PrgEnv-cray PrgEnv-intel salloc -A m.2015-1-269 -n 32 -t 1:00:00 export CRAY_ROOTFS=DSL aprun -n 1 -d 32 env CC=cc CXX=CC CFLAGS='-mkl=sequential' CXXFLAGS='-mkl=sequential' LDFLAGS='-mkl=sequential' ./configure aprun -n 1 -d 32 make clean aprun -n 1 -d 32 make -j16 on beskow.pdc.kth.se using Cray compiler 8.4.0 (Jul 2016): module swap cce/8.3.4 cce/8.4.0 salloc -A m.2016-1-7 -n 32 -t 1:00:00 export CRAY_ROOTFS=DSL aprun -n 1 -d 32 env CC=cc CXX=CC ./configure aprun -n 1 -d 32 make clean aprun -n 1 -d 32 make -j16 on a machine with gcc as default compiler and where blas+lapack are installed, with OpenMP: env CXXFLAGS='-O3 -fopenmp' LDFLAGS='-fopenmp' ./configure using the clang compiler with all compiler warnings enabled: env CC=clang CCFLAGS='-Wall' CXX=clang++ CXXFLAGS='-Wall' ./configure using code coverage checking: ./configure --enable-coverage make clean && make -j4 && make check -j4 lcov --capture --directory . --output-file coverage.info (you may want to add option --exclude "/usr/*" --exclude "/usr/include/*") genhtml coverage.info --output-directory out ergo-3.8/configure.ac0000644000175000017500000003326513501637044011543 00000000000000# -*- Autoconf -*- # Process this file with autoconf to produce a configure script. AC_PREREQ(2.59) AC_INIT(ERGO, 3.8, [info@ergoscf.org]) AM_INIT_AUTOMAKE # Automake-1.11 option for less verbose output # configure --disable-silent-rules to restore verbose or run "make V=1" m4_ifdef([AM_SILENT_RULES],[AM_SILENT_RULES([yes])]) AC_CONFIG_SRCDIR([source/ergo_scripted.cc]) AC_CONFIG_HEADER([source/config.h]) if test "x$prefix" = "xNONE"; then prefix=/usr/local fi dnl ##################################################################### dnl 2. Options dnl ##################################################################### AC_MSG_CHECKING(which precision to use) precision_flag=DOUBLE AC_ARG_WITH(precision, AC_HELP_STRING([--with-precision=(single|double|long|quad)], [Which precision should be used (default: double)]), [ case "$with_precision" in s*) precision_flag=SINGLE;; l*) precision_flag=LONG_DOUBLE;; q*) precision_flag=QUAD_FLT128;; *) precision_flag=DOUBLE;; esac]) if test $precision_flag = QUAD_FLT128; then AC_DEFINE(PRECISION_QUAD_FLT128, 1,[which precision should be used]) ergo_cv_precision=4 ergo_cv_quad_flt128=1 fi if test $precision_flag = LONG_DOUBLE; then AC_DEFINE(PRECISION_LONG_DOUBLE, 1,[which precision should be used]) ergo_cv_precision=3 fi if test $precision_flag = SINGLE; then AC_DEFINE(PRECISION_SINGLE, 1,[which precision should be used]) ergo_cv_precision=1 fi if test $precision_flag = DOUBLE; then AC_DEFINE(PRECISION_DOUBLE, 1,[which precision should be used]) ergo_cv_precision=2 fi AC_MSG_RESULT($precision_flag) AC_DEFINE_UNQUOTED(FUNC_PRECISION, $ergo_cv_precision, [XC functionals' precision]) AC_ARG_WITH(goto, AC_HELP_STRING([--with-goto=PATH_TO_GOTOLIB], [Specify the file containing the Goto's BLAS library.])) ergo_cv_werror=auto AC_ARG_ENABLE(critical-warnings, AC_HELP_STRING([--disable-critical-warnings], [Continue compiling even if warnings are emitted (default=auto)]), [if test x$enableval = xno -o x$enableval = xyes; then ergo_cv_werror=$enableval; fi]) ergo_cv_performance=no AC_ARG_ENABLE(performance, AC_HELP_STRING([--enable-performance], [Compile for performance]), [if test x$enableval = xyes; then ergo_cv_performance=yes; fi]) ergo_cv_linalg_templates=no AC_ARG_ENABLE(linalgebra-templates, AC_HELP_STRING([--enable-linalgebra-templates], [Use C++ Linear Algebra Template Library (BLAS+LAPACK) (default=no)]), [if test x$enableval = xyes; then ergo_cv_linalg_templates=yes; fi]) ergo_cv_coverage=no AC_ARG_ENABLE(coverage, AC_HELP_STRING([--enable-coverage], [Enable source code coverage checking using --coverage compiler option (then info is saved that can be used by the gcov and lcov tools) (default=no)]), [if test x$enableval = xyes; then ergo_cv_coverage=yes; fi]) AC_MSG_CHECKING(whether to use internal linear algebra template library) if test x$ergo_cv_linalg_templates = xyes; then if test "$with_goto" != ""; then AC_ERROR([--enable-linalgebra-templates conflicts with --with-goto]) fi AC_DEFINE(USE_LINALG_TEMPLATES, 1,[Use C++ Linear Algebra Template Library]) fi AC_MSG_RESULT($ergo_cv_linalg_templates) ergo_cv_sse_intrinsics=no AC_ARG_ENABLE(sse-intrinsics, AC_HELP_STRING([--enable-sse-intrinsics], [Use SSE intrinsics to generate efficient computational kernels (only possible with some compilers/architectures) (default=no)]), [if test x$enableval = xyes; then ergo_cv_sse_intrinsics=yes; fi]) AC_MSG_CHECKING(whether to use SSE intrinsics to generate efficient computational kernels) if test x$ergo_cv_sse_intrinsics = xyes; then AC_DEFINE(USE_SSE_INTRINSICS, 1,[Use SSE intrinsics to generate efficient computational kernels]) fi AC_MSG_RESULT($ergo_cv_sse_intrinsics) dnl ##################################################################### dnl 3. Programs: compilers and their options. dnl ##################################################################### # Checks for programs. AC_PROG_CC([icc pgcc cc gcc]) AC_PROG_CXX([icpc pgcpp c++ g++]) dnl AC_PROG_F77([ifort efc xlf g77]) AC_PROG_RANLIB AC_PROG_LEX AC_PROG_YACC # Checks for header files. AC_HEADER_STDC AC_CHECK_HEADERS([limits.h memory.h stddef.h stdlib.h string.h strings.h sys/time.h unistd.h]) if test "$ergo_cv_performance" != "no"; then for option in -O3 -std=c99 -restrict -fopenmp; do SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS $option" AC_MSG_CHECKING([whether gcc understands $option]) AC_TRY_COMPILE([], [], has_option=yes, has_option=no,) if test $has_option = no; then CFLAGS="$SAVE_CFLAGS" fi AC_MSG_RESULT($has_option) unset has_option unset SAVE_CFLAGS done unset option AC_LANG_PUSH([C++]) for option in -O3 -fopenmp; do SAVE_CXXFLAGS="$CXXFLAGS" CXXFLAGS="$CXXFLAGS $option" AC_MSG_CHECKING([whether c++ understands $option]) AC_TRY_COMPILE([], [], has_option=yes, has_option=no,) if test $has_option = no; then CXXFLAGS="$SAVE_CXXFLAGS" fi AC_MSG_RESULT($has_option) unset has_option unset SAVE_CFLAGS done unset option AC_LANG_POP([C++]) fi # Enable --coverage compiler option if requested if test "$ergo_cv_coverage" != "no"; then for option in --coverage ; do SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS $option" AC_MSG_CHECKING([whether gcc understands $option]) AC_TRY_COMPILE([], [], has_option=yes, has_option=no,) if test $has_option = no; then CFLAGS="$SAVE_CFLAGS" fi AC_MSG_RESULT($has_option) unset has_option unset SAVE_CFLAGS done unset option AC_LANG_PUSH([C++]) for option in --coverage ; do SAVE_CXXFLAGS="$CXXFLAGS" CXXFLAGS="$CXXFLAGS $option" AC_MSG_CHECKING([whether c++ understands $option]) AC_TRY_COMPILE([], [], has_option=yes, has_option=no,) if test $has_option = no; then CXXFLAGS="$SAVE_CXXFLAGS" fi AC_MSG_RESULT($has_option) unset has_option unset SAVE_CFLAGS done unset option AC_LANG_POP([C++]) fi # Checks for typedefs, structures, and compiler characteristics. dnl AC_C_CONST is problematic with gcc, do not quite know why yet. AC_C_RESTRICT AC_C_VOLATILE AC_TYPE_SIZE_T # Checks for library functions. AC_FUNC_MALLOC AC_FUNC_REALLOC AC_FUNC_VPRINTF AC_CHECK_FUNCS([atexit floor memset rint strcasecmp strchr strdup strncasecmp]) # Use AC_CHECK_LIB to get math library before doing AC_CHECK_FUNCS for math functions. AC_CHECK_LIB([m],[exp]) AC_CHECK_FUNCS([pow powf powl]) AC_CHECK_FUNCS([sqrt sqrtf sqrtl]) AC_CHECK_FUNCS([fabs fabsf fabsl]) AC_CHECK_FUNCS([exp expf expl]) AC_CHECK_FUNCS([log logf logl]) AC_CHECK_FUNCS([log10 log10f log10l]) AC_CHECK_FUNCS([erf erff erfl]) AC_CHECK_FUNCS([erfc erfcf erfcl]) AC_CHECK_FUNCS([sin sinf sinl]) AC_CHECK_FUNCS([cos cosf cosl]) # Make sure we have quadmath functions in $ergo_cv_quad_flt128 case if test "$ergo_cv_quad_flt128" = "1"; then AC_CHECK_LIB([quadmath],[sqrtq]) AC_CHECK_FUNC(sqrtq,,[AC_ERROR(In QUAD_FLT128 case quadmath library required but it was not found)]) fi # Check for quadmath versions on math functions AC_CHECK_FUNCS([powq sqrtq fabsq]) AC_CHECK_FUNCS([expq logq log10q]) AC_CHECK_FUNCS([erfq erfcq]) AC_CHECK_FUNCS([sinq cosq]) # Checks for libraries. AC_CHECK_LIB([pthread], [pthread_create]) # NOTE: Adding the -Werror flag must be done AFTER checking for library functions. if test "$ergo_cv_werror" = "auto"; then if test -d "$srcdir/.svn"; then ergo_cv_werror=yes else ergo_cv_werror=no fi fi if test "$ergo_cv_werror" != "no"; then # Extra warnings for C code... for option in -Wsign-compare -Wpointer-arith -Wnested-externs \ -Wchar-subscripts -Wuninitialized -Wmissing-prototypes \ -Wreturn-type -Wdeclaration-after-statement -Werror; do SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS $option" AC_MSG_CHECKING([whether gcc understands $option]) AC_TRY_COMPILE([], [], has_option=yes, has_option=no,) if test $has_option = no; then CFLAGS="$SAVE_CFLAGS" fi AC_MSG_RESULT($has_option) unset has_option unset SAVE_CFLAGS done unset option AC_LANG_PUSH([C++]) # consider adding -Weffc++ for option in -Wsign-compare -Wpointer-arith \ -Wchar-subscripts -Wuninitialized -Woverloaded-virtual \ -Wreturn-type -Wctor-dtor-privacy -Wnon-virtual-dtor \ -Wreorder -Wdeprecated -Wunused -Werror; do SAVE_CXXFLAGS="$CXXFLAGS" CXXFLAGS="$CXXFLAGS $option" AC_MSG_CHECKING([whether c++ understands $option]) AC_TRY_COMPILE([], [], has_option=yes, has_option=no,) if test $has_option = no; then CXXFLAGS="$SAVE_CXXFLAGS" fi AC_MSG_RESULT($has_option) unset has_option unset SAVE_CFLAGS done unset option AC_LANG_POP([C++]) fi # Checks for more libraries... blas=0 if test "$with_goto" != ""; then LIBS="$LIBS $with_goto" AC_CHECK_FUNC(dgemm_,,[AC_ERROR([GOTO failed to provide dgemm_])]) AC_CHECK_FUNC([dstevx_],, AC_CHECK_LIB([lapack], [dstevx_], [LIBS="-llapack $LIBS"], [AC_ERROR([GOTO needs lapack. Lapack is not found.])])) ergo_la_lib=GOTO blas=1 elif test x$ergo_cv_linalg_templates = xyes; then ergo_la_lib=internal else dnl AC_F77_LIBRARY_LDFLAGS # FIXME: Replace `main' with a function in `-llapack': AC_CHECK_FUNC(dposv_,, AC_CHECK_LIB([acml],[main],[LIBS="$LIBS -lacml";blas=1;ergo_la_lib=ACML], AC_CHECK_LIB([mkl],[main],[LIBS="$LIBS -lmkl";blas=1;ergo_la_lib=MKL], AC_CHECK_LIB([essl],[main],[LIBS="$LIBS -lessl";blas=1;ergo_la_lib=ESSL], AC_CHECK_LIB(atlas,[main], AC_CHECK_LIB(f77blas, dswap_, LIBS="$LIBS -lf77blas -latlas";blas=1;ergo_la_lib=ATLAS,,-latlas), AC_CHECK_LIB(blas,[dgemm_], LIBS="$LIBS -lblas $FLIBS";ergo_la_lib=generic,,$FLIBS)))) AC_CHECK_LIB([mkl_lapack],[main],, AC_CHECK_LIB([lapack],[dposv_],, dnl ATLAS's lapack may require fortran runtime lib. AC_CHECK_LIB([lapack],[dgesv_],LIBS="-llapack $LIBS -lcblas -latlas $FLIBS", [AC_ERROR([lapack required but not found])],-lcblas $FLIBS)))) ) fi AC_DEFINE_UNQUOTED(USE_BLAS_IN_XC, $blas, [Use BLAS for small matrices in XC integration]) dnl AC_F77_DUMMY_MAIN dnl AC_F77_LIBRARY_LDFLAGS # We have headers and basic libs.. Checks for bugs in compilers... AC_MSG_CHECKING([for 10.0 icpc bug]) AC_RUN_IFELSE([AC_LANG_PROGRAM([[#include #include static int f(int n) { return (n == 0) ? 1 : n*f(n-1); } static void myfunc(int l) { double a = sin(2.2)*f(l), terms; memset(&terms, 0, sizeof(terms)); terms += a; } ]], [[int l,m;for(l=0; l<=2; l++) for(m=-l; m<=l; m++) myfunc(l); return 0;]])], [AC_MSG_RESULT([ok])], [AC_MSG_FAILURE([found. Change compiler to a working one!])], [AC_MSG_RESULT([irrelevant])]) dnl ##################################################################### dnl 7. extra functions. dnl ##################################################################### sprefix=`cd "$srcdir" && pwd` AC_DEFINE_UNQUOTED(ERGO_SPREFIX, "$sprefix", [The location of the sources]) ERGO_DATA_PREFIX=`eval "echo ${datadir}/ergo"` dnl autoconf-2.60 leaves a literal "${prefix}" in ERGO_DATA_PREFIX, so dnl we clean it once more. ERGO_DATA_PREFIX=`eval "echo ${ERGO_DATA_PREFIX}"` AC_DEFINE_UNQUOTED(ERGO_DATA_PREFIX, "$ERGO_DATA_PREFIX", [The location of installed ergo data files]) AC_SUBST(ERGO_DATA_PREFIX) AC_CONFIG_FILES([ Makefile source/Makefile source/basisset/Makefile source/ci/Makefile source/dft/Makefile source/electron_dynamics/Makefile source/integrals/Makefile source/matrix/Makefile source/matrix/template_lapack/Makefile source/matrix/template_lapack/blas/Makefile source/matrix/template_lapack/lapack/Makefile source/densfromf/Makefile source/densfromf/recursive_expansion/Makefile source/densfromf/recursive_expansion/src/Makefile source/densfromf/recursive_expansion/eigenvectors/Makefile source/densfromf/recursive_expansion/eigenvectors/test/Makefile source/utilities_basic/file_tools/Makefile source/utilities_basic/file_tools/src/Makefile source/utilities_basic/file_tools/test/Makefile source/scf/Makefile source/test/Makefile source/test/recursive_expansion_tests/Makefile source/utilities/Makefile source/utilities_basic/Makefile basis/Makefile documentation/source/Makefile params/Makefile mol/Makefile test/Makefile ]) AC_OUTPUT echo "" echo "Selected precision : $precision_flag" echo "Critical warnings : $ergo_cv_werror" echo "Linear Algebra Lib : $ergo_la_lib" echo "" ergo-3.8/ergo_license_long.txt0000644000175000017500000000213713501637044013465 00000000000000Ergo, version 3.8, a program for linear scaling electronic structure calculations. Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia Kruchinina. This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . Primary academic reference: Ergo: An open-source program for linear-scaling electronic structure calculations, Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia Kruchinina, SoftwareX 7, 107 (2018), For further information about Ergo, see . ergo-3.8/bootstrap.sh0000755000175000017500000000113513427502153011617 00000000000000#! /bin/sh # bootstrap file to be used when autogen.sh fails. # consider using --foreign flat to automake echo "Running aclocal..." aclocal || exit 1 echo "Running autoheader..." autoheader || exit 1 echo "Running autoconf..." autoconf || exit 1 echo "Running automake..." automake --foreign --add-missing --copy || exit 1 # automake-1.8 does not copy all the required files properly. test -f config.sub || { echo "Your automake did not generate config.sub - this used to be an issue." echo "You may generate this file by running eg 'libtoolize -c'" } echo "Running configure $* ..." ./configure "$@" ergo-3.8/missing0000755000175000017500000001533613427502305010651 00000000000000#! /bin/sh # Common wrapper for a few potentially missing GNU programs. scriptversion=2018-03-07.03; # UTC # Copyright (C) 1996-2018 Free Software Foundation, Inc. # Originally written by Fran,cois Pinard , 1996. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. if test $# -eq 0; then echo 1>&2 "Try '$0 --help' for more information" exit 1 fi case $1 in --is-lightweight) # Used by our autoconf macros to check whether the available missing # script is modern enough. exit 0 ;; --run) # Back-compat with the calling convention used by older automake. shift ;; -h|--h|--he|--hel|--help) echo "\ $0 [OPTION]... PROGRAM [ARGUMENT]... Run 'PROGRAM [ARGUMENT]...', returning a proper advice when this fails due to PROGRAM being missing or too old. 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You may also peek at any GNU archive site, in" echo "case some other package contains this missing '$1' program." ;; esac } give_advice "$1" | sed -e '1s/^/WARNING: /' \ -e '2,$s/^/ /' >&2 # Propagate the correct exit status (expected to be 127 for a program # not found, 63 for a program that failed due to version mismatch). exit $st # Local variables: # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-time-zone: "UTC0" # time-stamp-end: "; # UTC" # End: ergo-3.8/Doxyfile0000644000175000017500000032002713427502153010755 00000000000000# Doxyfile 1.8.11 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project. # # All text after a double hash (##) is considered a comment and is placed in # front of the TAG it is preceding. # # All text after a single hash (#) is considered a comment and will be ignored. # The format is: # TAG = value [value, ...] # For lists, items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (\" \"). #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # This tag specifies the encoding used for all characters in the config file # that follow. The default is UTF-8 which is also the encoding used for all text # before the first occurrence of this tag. Doxygen uses libiconv (or the iconv # built into libc) for the transcoding. See http://www.gnu.org/software/libiconv # for the list of possible encodings. # The default value is: UTF-8. DOXYFILE_ENCODING = UTF-8 # The PROJECT_NAME tag is a single word (or a sequence of words surrounded by # double-quotes, unless you are using Doxywizard) that should identify the # project for which the documentation is generated. This name is used in the # title of most generated pages and in a few other places. # The default value is: My Project. PROJECT_NAME = ergo # The PROJECT_NUMBER tag can be used to enter a project or revision number. This # could be handy for archiving the generated documentation or if some version # control system is used. PROJECT_NUMBER = # Using the PROJECT_BRIEF tag one can provide an optional one line description # for a project that appears at the top of each page and should give viewer a # quick idea about the purpose of the project. Keep the description short. PROJECT_BRIEF = # With the PROJECT_LOGO tag one can specify a logo or an icon that is included # in the documentation. The maximum height of the logo should not exceed 55 # pixels and the maximum width should not exceed 200 pixels. Doxygen will copy # the logo to the output directory. PROJECT_LOGO = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) path # into which the generated documentation will be written. If a relative path is # entered, it will be relative to the location where doxygen was started. If # left blank the current directory will be used. 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ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # doxygen will generate a detailed section even if there is only a brief # description. # The default value is: NO. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. # The default value is: NO. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES, doxygen will prepend the full path # before files name in the file list and in the header files. If set to NO the # shortest path that makes the file name unique will be used # The default value is: YES. FULL_PATH_NAMES = YES # The STRIP_FROM_PATH tag can be used to strip a user-defined part of the path. # Stripping is only done if one of the specified strings matches the left-hand # part of the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the path to # strip. # # Note that you can specify absolute paths here, but also relative paths, which # will be relative from the directory where doxygen is started. # This tag requires that the tag FULL_PATH_NAMES is set to YES. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of the # path mentioned in the documentation of a class, which tells the reader which # header file to include in order to use a class. If left blank only the name of # the header file containing the class definition is used. Otherwise one should # specify the list of include paths that are normally passed to the compiler # using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter (but # less readable) file names. This can be useful is your file systems doesn't # support long names like on DOS, Mac, or CD-ROM. # The default value is: NO. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then doxygen will interpret the # first line (until the first dot) of a Javadoc-style comment as the brief # description. If set to NO, the Javadoc-style will behave just like regular Qt- # style comments (thus requiring an explicit @brief command for a brief # description.) # The default value is: NO. JAVADOC_AUTOBRIEF = YES # If the QT_AUTOBRIEF tag is set to YES then doxygen will interpret the first # line (until the first dot) of a Qt-style comment as the brief description. If # set to NO, the Qt-style will behave just like regular Qt-style comments (thus # requiring an explicit \brief command for a brief description.) # The default value is: NO. QT_AUTOBRIEF = NO # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make doxygen treat a # multi-line C++ special comment block (i.e. a block of //! or /// comments) as # a brief description. This used to be the default behavior. The new default is # to treat a multi-line C++ comment block as a detailed description. Set this # tag to YES if you prefer the old behavior instead. # # Note that setting this tag to YES also means that rational rose comments are # not recognized any more. # The default value is: NO. MULTILINE_CPP_IS_BRIEF = NO # If the INHERIT_DOCS tag is set to YES then an undocumented member inherits the # documentation from any documented member that it re-implements. # The default value is: YES. INHERIT_DOCS = YES # If the SEPARATE_MEMBER_PAGES tag is set to YES then doxygen will produce a new # page for each member. If set to NO, the documentation of a member will be part # of the file/class/namespace that contains it. # The default value is: NO. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen # uses this value to replace tabs by spaces in code fragments. # Minimum value: 1, maximum value: 16, default value: 4. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that act as commands in # the documentation. An alias has the form: # name=value # For example adding # "sideeffect=@par Side Effects:\n" # will allow you to put the command \sideeffect (or @sideeffect) in the # documentation, which will result in a user-defined paragraph with heading # "Side Effects:". You can put \n's in the value part of an alias to insert # newlines. ALIASES = # This tag can be used to specify a number of word-keyword mappings (TCL only). # A mapping has the form "name=value". For example adding "class=itcl::class" # will allow you to use the command class in the itcl::class meaning. TCL_SUBST = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources # only. Doxygen will then generate output that is more tailored for C. For # instance, some of the names that are used will be different. The list of all # members will be omitted, etc. # The default value is: NO. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or # Python sources only. Doxygen will then generate output that is more tailored # for that language. For instance, namespaces will be presented as packages, # qualified scopes will look different, etc. # The default value is: NO. OPTIMIZE_OUTPUT_JAVA = NO # Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran # sources. Doxygen will then generate output that is tailored for Fortran. # The default value is: NO. OPTIMIZE_FOR_FORTRAN = NO # Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL # sources. Doxygen will then generate output that is tailored for VHDL. # The default value is: NO. OPTIMIZE_OUTPUT_VHDL = NO # Doxygen selects the parser to use depending on the extension of the files it # parses. With this tag you can assign which parser to use for a given # extension. Doxygen has a built-in mapping, but you can override or extend it # using this tag. The format is ext=language, where ext is a file extension, and # language is one of the parsers supported by doxygen: IDL, Java, Javascript, # C#, C, C++, D, PHP, Objective-C, Python, Fortran (fixed format Fortran: # FortranFixed, free formatted Fortran: FortranFree, unknown formatted Fortran: # Fortran. In the later case the parser tries to guess whether the code is fixed # or free formatted code, this is the default for Fortran type files), VHDL. For # instance to make doxygen treat .inc files as Fortran files (default is PHP), # and .f files as C (default is Fortran), use: inc=Fortran f=C. # # Note: For files without extension you can use no_extension as a placeholder. # # Note that for custom extensions you also need to set FILE_PATTERNS otherwise # the files are not read by doxygen. EXTENSION_MAPPING = # If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments # according to the Markdown format, which allows for more readable # documentation. See http://daringfireball.net/projects/markdown/ for details. # The output of markdown processing is further processed by doxygen, so you can # mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in # case of backward compatibilities issues. # The default value is: YES. MARKDOWN_SUPPORT = YES # When enabled doxygen tries to link words that correspond to documented # classes, or namespaces to their corresponding documentation. Such a link can # be prevented in individual cases by putting a % sign in front of the word or # globally by setting AUTOLINK_SUPPORT to NO. # The default value is: YES. AUTOLINK_SUPPORT = YES # If you use STL classes (i.e. std::string, std::vector, etc.) but do not want # to include (a tag file for) the STL sources as input, then you should set this # tag to YES in order to let doxygen match functions declarations and # definitions whose arguments contain STL classes (e.g. func(std::string); # versus func(std::string) {}). This also make the inheritance and collaboration # diagrams that involve STL classes more complete and accurate. # The default value is: NO. BUILTIN_STL_SUPPORT = NO # If you use Microsoft's C++/CLI language, you should set this option to YES to # enable parsing support. # The default value is: NO. CPP_CLI_SUPPORT = NO # Set the SIP_SUPPORT tag to YES if your project consists of sip (see: # http://www.riverbankcomputing.co.uk/software/sip/intro) sources only. Doxygen # will parse them like normal C++ but will assume all classes use public instead # of private inheritance when no explicit protection keyword is present. # The default value is: NO. SIP_SUPPORT = NO # For Microsoft's IDL there are propget and propput attributes to indicate # getter and setter methods for a property. Setting this option to YES will make # doxygen to replace the get and set methods by a property in the documentation. # This will only work if the methods are indeed getting or setting a simple # type. If this is not the case, or you want to show the methods anyway, you # should set this option to NO. # The default value is: YES. IDL_PROPERTY_SUPPORT = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. # The default value is: NO. DISTRIBUTE_GROUP_DOC = NO # If one adds a struct or class to a group and this option is enabled, then also # any nested class or struct is added to the same group. By default this option # is disabled and one has to add nested compounds explicitly via \ingroup. # The default value is: NO. GROUP_NESTED_COMPOUNDS = NO # Set the SUBGROUPING tag to YES to allow class member groups of the same type # (for instance a group of public functions) to be put as a subgroup of that # type (e.g. under the Public Functions section). Set it to NO to prevent # subgrouping. Alternatively, this can be done per class using the # \nosubgrouping command. # The default value is: YES. SUBGROUPING = YES # When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions # are shown inside the group in which they are included (e.g. using \ingroup) # instead of on a separate page (for HTML and Man pages) or section (for LaTeX # and RTF). # # Note that this feature does not work in combination with # SEPARATE_MEMBER_PAGES. # The default value is: NO. INLINE_GROUPED_CLASSES = NO # When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions # with only public data fields or simple typedef fields will be shown inline in # the documentation of the scope in which they are defined (i.e. file, # namespace, or group documentation), provided this scope is documented. If set # to NO, structs, classes, and unions are shown on a separate page (for HTML and # Man pages) or section (for LaTeX and RTF). # The default value is: NO. INLINE_SIMPLE_STRUCTS = NO # When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or # enum is documented as struct, union, or enum with the name of the typedef. So # typedef struct TypeS {} TypeT, will appear in the documentation as a struct # with name TypeT. When disabled the typedef will appear as a member of a file, # namespace, or class. And the struct will be named TypeS. This can typically be # useful for C code in case the coding convention dictates that all compound # types are typedef'ed and only the typedef is referenced, never the tag name. # The default value is: NO. TYPEDEF_HIDES_STRUCT = NO # The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This # cache is used to resolve symbols given their name and scope. Since this can be # an expensive process and often the same symbol appears multiple times in the # code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small # doxygen will become slower. If the cache is too large, memory is wasted. The # cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range # is 0..9, the default is 0, corresponding to a cache size of 2^16=65536 # symbols. At the end of a run doxygen will report the cache usage and suggest # the optimal cache size from a speed point of view. # Minimum value: 0, maximum value: 9, default value: 0. LOOKUP_CACHE_SIZE = 0 #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES, doxygen will assume all entities in # documentation are documented, even if no documentation was available. Private # class members and static file members will be hidden unless the # EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES. # Note: This will also disable the warnings about undocumented members that are # normally produced when WARNINGS is set to YES. # The default value is: NO. EXTRACT_ALL = YES # If the EXTRACT_PRIVATE tag is set to YES, all private members of a class will # be included in the documentation. # The default value is: NO. EXTRACT_PRIVATE = YES # If the EXTRACT_PACKAGE tag is set to YES, all members with package or internal # scope will be included in the documentation. # The default value is: NO. EXTRACT_PACKAGE = NO # If the EXTRACT_STATIC tag is set to YES, all static members of a file will be # included in the documentation. # The default value is: NO. EXTRACT_STATIC = YES # If the EXTRACT_LOCAL_CLASSES tag is set to YES, classes (and structs) defined # locally in source files will be included in the documentation. If set to NO, # only classes defined in header files are included. Does not have any effect # for Java sources. # The default value is: YES. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. If set to YES, local methods, # which are defined in the implementation section but not in the interface are # included in the documentation. If set to NO, only methods in the interface are # included. # The default value is: NO. EXTRACT_LOCAL_METHODS = NO # If this flag is set to YES, the members of anonymous namespaces will be # extracted and appear in the documentation as a namespace called # 'anonymous_namespace{file}', where file will be replaced with the base name of # the file that contains the anonymous namespace. By default anonymous namespace # are hidden. # The default value is: NO. EXTRACT_ANON_NSPACES = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all # undocumented members inside documented classes or files. If set to NO these # members will be included in the various overviews, but no documentation # section is generated. This option has no effect if EXTRACT_ALL is enabled. # The default value is: NO. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. If set # to NO, these classes will be included in the various overviews. This option # has no effect if EXTRACT_ALL is enabled. # The default value is: NO. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend # (class|struct|union) declarations. If set to NO, these declarations will be # included in the documentation. # The default value is: NO. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any # documentation blocks found inside the body of a function. If set to NO, these # blocks will be appended to the function's detailed documentation block. # The default value is: NO. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation that is typed after a # \internal command is included. If the tag is set to NO then the documentation # will be excluded. Set it to YES to include the internal documentation. # The default value is: NO. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then doxygen will only generate file # names in lower-case letters. If set to YES, upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. # The default value is: system dependent. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with # their full class and namespace scopes in the documentation. If set to YES, the # scope will be hidden. # The default value is: NO. HIDE_SCOPE_NAMES = NO # If the HIDE_COMPOUND_REFERENCE tag is set to NO (default) then doxygen will # append additional text to a page's title, such as Class Reference. If set to # YES the compound reference will be hidden. # The default value is: NO. HIDE_COMPOUND_REFERENCE= NO # If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of # the files that are included by a file in the documentation of that file. # The default value is: YES. SHOW_INCLUDE_FILES = YES # If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each # grouped member an include statement to the documentation, telling the reader # which file to include in order to use the member. # The default value is: NO. SHOW_GROUPED_MEMB_INC = NO # If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include # files with double quotes in the documentation rather than with sharp brackets. # The default value is: NO. FORCE_LOCAL_INCLUDES = NO # If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the # documentation for inline members. # The default value is: YES. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the # (detailed) documentation of file and class members alphabetically by member # name. If set to NO, the members will appear in declaration order. # The default value is: YES. SORT_MEMBER_DOCS = YES # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief # descriptions of file, namespace and class members alphabetically by member # name. If set to NO, the members will appear in declaration order. Note that # this will also influence the order of the classes in the class list. # The default value is: NO. SORT_BRIEF_DOCS = NO # If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the # (brief and detailed) documentation of class members so that constructors and # destructors are listed first. If set to NO the constructors will appear in the # respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS. # Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief # member documentation. # Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting # detailed member documentation. # The default value is: NO. SORT_MEMBERS_CTORS_1ST = NO # If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy # of group names into alphabetical order. If set to NO the group names will # appear in their defined order. # The default value is: NO. SORT_GROUP_NAMES = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by # fully-qualified names, including namespaces. If set to NO, the class list will # be sorted only by class name, not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the alphabetical # list. # The default value is: NO. SORT_BY_SCOPE_NAME = NO # If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper # type resolution of all parameters of a function it will reject a match between # the prototype and the implementation of a member function even if there is # only one candidate or it is obvious which candidate to choose by doing a # simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still # accept a match between prototype and implementation in such cases. # The default value is: NO. STRICT_PROTO_MATCHING = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or disable (NO) the todo # list. This list is created by putting \todo commands in the documentation. # The default value is: YES. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or disable (NO) the test # list. This list is created by putting \test commands in the documentation. # The default value is: YES. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or disable (NO) the bug # list. This list is created by putting \bug commands in the documentation. # The default value is: YES. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or disable (NO) # the deprecated list. This list is created by putting \deprecated commands in # the documentation. # The default value is: YES. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional documentation # sections, marked by \if ... \endif and \cond # ... \endcond blocks. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the # initial value of a variable or macro / define can have for it to appear in the # documentation. If the initializer consists of more lines than specified here # it will be hidden. Use a value of 0 to hide initializers completely. The # appearance of the value of individual variables and macros / defines can be # controlled using \showinitializer or \hideinitializer command in the # documentation regardless of this setting. # Minimum value: 0, maximum value: 10000, default value: 30. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated at # the bottom of the documentation of classes and structs. If set to YES, the # list will mention the files that were used to generate the documentation. # The default value is: YES. SHOW_USED_FILES = YES # Set the SHOW_FILES tag to NO to disable the generation of the Files page. This # will remove the Files entry from the Quick Index and from the Folder Tree View # (if specified). # The default value is: YES. SHOW_FILES = YES # Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces # page. This will remove the Namespaces entry from the Quick Index and from the # Folder Tree View (if specified). # The default value is: YES. SHOW_NAMESPACES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from # the version control system). Doxygen will invoke the program by executing (via # popen()) the command command input-file, where command is the value of the # FILE_VERSION_FILTER tag, and input-file is the name of an input file provided # by doxygen. Whatever the program writes to standard output is used as the file # version. For an example see the documentation. FILE_VERSION_FILTER = # The LAYOUT_FILE tag can be used to specify a layout file which will be parsed # by doxygen. The layout file controls the global structure of the generated # output files in an output format independent way. To create the layout file # that represents doxygen's defaults, run doxygen with the -l option. You can # optionally specify a file name after the option, if omitted DoxygenLayout.xml # will be used as the name of the layout file. # # Note that if you run doxygen from a directory containing a file called # DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE # tag is left empty. LAYOUT_FILE = # The CITE_BIB_FILES tag can be used to specify one or more bib files containing # the reference definitions. This must be a list of .bib files. The .bib # extension is automatically appended if omitted. This requires the bibtex tool # to be installed. See also http://en.wikipedia.org/wiki/BibTeX for more info. # For LaTeX the style of the bibliography can be controlled using # LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the # search path. See also \cite for info how to create references. CITE_BIB_FILES = #--------------------------------------------------------------------------- # Configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated to # standard output by doxygen. If QUIET is set to YES this implies that the # messages are off. # The default value is: NO. QUIET = YES # The WARNINGS tag can be used to turn on/off the warning messages that are # generated to standard error (stderr) by doxygen. If WARNINGS is set to YES # this implies that the warnings are on. # # Tip: Turn warnings on while writing the documentation. # The default value is: YES. WARNINGS = YES # If the WARN_IF_UNDOCUMENTED tag is set to YES then doxygen will generate # warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag # will automatically be disabled. # The default value is: YES. WARN_IF_UNDOCUMENTED = YES # If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some parameters # in a documented function, or documenting parameters that don't exist or using # markup commands wrongly. # The default value is: YES. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that # are documented, but have no documentation for their parameters or return # value. If set to NO, doxygen will only warn about wrong or incomplete # parameter documentation, but not about the absence of documentation. # The default value is: NO. WARN_NO_PARAMDOC = NO # If the WARN_AS_ERROR tag is set to YES then doxygen will immediately stop when # a warning is encountered. # The default value is: NO. WARN_AS_ERROR = NO # The WARN_FORMAT tag determines the format of the warning messages that doxygen # can produce. The string should contain the $file, $line, and $text tags, which # will be replaced by the file and line number from which the warning originated # and the warning text. Optionally the format may contain $version, which will # be replaced by the version of the file (if it could be obtained via # FILE_VERSION_FILTER) # The default value is: $file:$line: $text. WARN_FORMAT = "$file:$line: $text" # The WARN_LOGFILE tag can be used to specify a file to which warning and error # messages should be written. If left blank the output is written to standard # error (stderr). WARN_LOGFILE = #--------------------------------------------------------------------------- # Configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag is used to specify the files and/or directories that contain # documented source files. You may enter file names like myfile.cpp or # directories like /usr/src/myproject. Separate the files or directories with # spaces. See also FILE_PATTERNS and EXTENSION_MAPPING # Note: If this tag is empty the current directory is searched. INPUT = source \ "documentation/source" # This tag can be used to specify the character encoding of the source files # that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses # libiconv (or the iconv built into libc) for the transcoding. See the libiconv # documentation (see: http://www.gnu.org/software/libiconv) for the list of # possible encodings. # The default value is: UTF-8. INPUT_ENCODING = UTF-8 # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and # *.h) to filter out the source-files in the directories. # # Note that for custom extensions or not directly supported extensions you also # need to set EXTENSION_MAPPING for the extension otherwise the files are not # read by doxygen. # # If left blank the following patterns are tested:*.c, *.cc, *.cxx, *.cpp, # *.c++, *.java, *.ii, *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h, # *.hh, *.hxx, *.hpp, *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc, # *.m, *.markdown, *.md, *.mm, *.dox, *.py, *.pyw, *.f90, *.f, *.for, *.tcl, # *.vhd, *.vhdl, *.ucf, *.qsf, *.as and *.js. FILE_PATTERNS = *.h \ *.cpp \ *.c \ *.cc # The RECURSIVE tag can be used to specify whether or not subdirectories should # be searched for input files as well. # The default value is: NO. RECURSIVE = YES # The EXCLUDE tag can be used to specify files and/or directories that should be # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. # # Note that relative paths are relative to the directory from which doxygen is # run. EXCLUDE = source/standalone # The EXCLUDE_SYMLINKS tag can be used to select whether or not files or # directories that are symbolic links (a Unix file system feature) are excluded # from the input. # The default value is: NO. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. # # Note that the wildcards are matched against the file with absolute path, so to # exclude all test directories for example use the pattern */test/* EXCLUDE_PATTERNS = */testDoxygen/* \ */BLAS_and_LAPACK/* \ */CVS/* # The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names # (namespaces, classes, functions, etc.) that should be excluded from the # output. The symbol name can be a fully qualified name, a word, or if the # wildcard * is used, a substring. Examples: ANamespace, AClass, # AClass::ANamespace, ANamespace::*Test # # Note that the wildcards are matched against the file with absolute path, so to # exclude all test directories use the pattern */test/* EXCLUDE_SYMBOLS = # The EXAMPLE_PATH tag can be used to specify one or more files or directories # that contain example code fragments that are included (see the \include # command). EXAMPLE_PATH = ergo_license_long.txt \ config_examples.txt # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and # *.h) to filter out the source-files in the directories. If left blank all # files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude commands # irrespective of the value of the RECURSIVE tag. # The default value is: NO. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or directories # that contain images that are to be included in the documentation (see the # \image command). IMAGE_PATH = # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command: # # # # where is the value of the INPUT_FILTER tag, and is the # name of an input file. Doxygen will then use the output that the filter # program writes to standard output. If FILTER_PATTERNS is specified, this tag # will be ignored. # # Note that the filter must not add or remove lines; it is applied before the # code is scanned, but not when the output code is generated. If lines are added # or removed, the anchors will not be placed correctly. # # Note that for custom extensions or not directly supported extensions you also # need to set EXTENSION_MAPPING for the extension otherwise the files are not # properly processed by doxygen. INPUT_FILTER = # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: pattern=filter # (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how # filters are used. If the FILTER_PATTERNS tag is empty or if none of the # patterns match the file name, INPUT_FILTER is applied. # # Note that for custom extensions or not directly supported extensions you also # need to set EXTENSION_MAPPING for the extension otherwise the files are not # properly processed by doxygen. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will also be used to filter the input files that are used for # producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES). # The default value is: NO. FILTER_SOURCE_FILES = NO # The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file # pattern. A pattern will override the setting for FILTER_PATTERN (if any) and # it is also possible to disable source filtering for a specific pattern using # *.ext= (so without naming a filter). # This tag requires that the tag FILTER_SOURCE_FILES is set to YES. FILTER_SOURCE_PATTERNS = # If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that # is part of the input, its contents will be placed on the main page # (index.html). This can be useful if you have a project on for instance GitHub # and want to reuse the introduction page also for the doxygen output. USE_MDFILE_AS_MAINPAGE = #--------------------------------------------------------------------------- # Configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will be # generated. Documented entities will be cross-referenced with these sources. # # Note: To get rid of all source code in the generated output, make sure that # also VERBATIM_HEADERS is set to NO. # The default value is: NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body of functions, # classes and enums directly into the documentation. # The default value is: NO. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any # special comment blocks from generated source code fragments. Normal C, C++ and # Fortran comments will always remain visible. # The default value is: YES. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES then for each documented # function all documented functions referencing it will be listed. # The default value is: NO. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES then for each documented function # all documented entities called/used by that function will be listed. # The default value is: NO. REFERENCES_RELATION = YES # If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set # to YES then the hyperlinks from functions in REFERENCES_RELATION and # REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will # link to the documentation. # The default value is: YES. REFERENCES_LINK_SOURCE = YES # If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the # source code will show a tooltip with additional information such as prototype, # brief description and links to the definition and documentation. Since this # will make the HTML file larger and loading of large files a bit slower, you # can opt to disable this feature. # The default value is: YES. # This tag requires that the tag SOURCE_BROWSER is set to YES. SOURCE_TOOLTIPS = YES # If the USE_HTAGS tag is set to YES then the references to source code will # point to the HTML generated by the htags(1) tool instead of doxygen built-in # source browser. The htags tool is part of GNU's global source tagging system # (see http://www.gnu.org/software/global/global.html). You will need version # 4.8.6 or higher. # # To use it do the following: # - Install the latest version of global # - Enable SOURCE_BROWSER and USE_HTAGS in the config file # - Make sure the INPUT points to the root of the source tree # - Run doxygen as normal # # Doxygen will invoke htags (and that will in turn invoke gtags), so these # tools must be available from the command line (i.e. in the search path). # # The result: instead of the source browser generated by doxygen, the links to # source code will now point to the output of htags. # The default value is: NO. # This tag requires that the tag SOURCE_BROWSER is set to YES. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a # verbatim copy of the header file for each class for which an include is # specified. Set to NO to disable this. # See also: Section \class. # The default value is: YES. VERBATIM_HEADERS = YES # If the CLANG_ASSISTED_PARSING tag is set to YES then doxygen will use the # clang parser (see: http://clang.llvm.org/) for more accurate parsing at the # cost of reduced performance. This can be particularly helpful with template # rich C++ code for which doxygen's built-in parser lacks the necessary type # information. # Note: The availability of this option depends on whether or not doxygen was # generated with the -Duse-libclang=ON option for CMake. # The default value is: NO. # CLANG_ASSISTED_PARSING = NO # If clang assisted parsing is enabled you can provide the compiler with command # line options that you would normally use when invoking the compiler. Note that # the include paths will already be set by doxygen for the files and directories # specified with INPUT and INCLUDE_PATH. # This tag requires that the tag CLANG_ASSISTED_PARSING is set to YES. # CLANG_OPTIONS = #--------------------------------------------------------------------------- # Configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all # compounds will be generated. Enable this if the project contains a lot of # classes, structs, unions or interfaces. # The default value is: YES. ALPHABETICAL_INDEX = NO # The COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns in # which the alphabetical index list will be split. # Minimum value: 1, maximum value: 20, default value: 5. # This tag requires that the tag ALPHABETICAL_INDEX is set to YES. COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all classes will # be put under the same header in the alphabetical index. The IGNORE_PREFIX tag # can be used to specify a prefix (or a list of prefixes) that should be ignored # while generating the index headers. # This tag requires that the tag ALPHABETICAL_INDEX is set to YES. IGNORE_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES, doxygen will generate HTML output # The default value is: YES. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a # relative path is entered the value of OUTPUT_DIRECTORY will be put in front of # it. # The default directory is: html. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_OUTPUT = html # The HTML_FILE_EXTENSION tag can be used to specify the file extension for each # generated HTML page (for example: .htm, .php, .asp). # The default value is: .html. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a user-defined HTML header file for # each generated HTML page. If the tag is left blank doxygen will generate a # standard header. # # To get valid HTML the header file that includes any scripts and style sheets # that doxygen needs, which is dependent on the configuration options used (e.g. # the setting GENERATE_TREEVIEW). It is highly recommended to start with a # default header using # doxygen -w html new_header.html new_footer.html new_stylesheet.css # YourConfigFile # and then modify the file new_header.html. See also section "Doxygen usage" # for information on how to generate the default header that doxygen normally # uses. # Note: The header is subject to change so you typically have to regenerate the # default header when upgrading to a newer version of doxygen. For a description # of the possible markers and block names see the documentation. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each # generated HTML page. If the tag is left blank doxygen will generate a standard # footer. See HTML_HEADER for more information on how to generate a default # footer and what special commands can be used inside the footer. See also # section "Doxygen usage" for information on how to generate the default footer # that doxygen normally uses. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading style # sheet that is used by each HTML page. It can be used to fine-tune the look of # the HTML output. If left blank doxygen will generate a default style sheet. # See also section "Doxygen usage" for information on how to generate the style # sheet that doxygen normally uses. # Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as # it is more robust and this tag (HTML_STYLESHEET) will in the future become # obsolete. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_STYLESHEET = # The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined # cascading style sheets that are included after the standard style sheets # created by doxygen. Using this option one can overrule certain style aspects. # This is preferred over using HTML_STYLESHEET since it does not replace the # standard style sheet and is therefore more robust against future updates. # Doxygen will copy the style sheet files to the output directory. # Note: The order of the extra style sheet files is of importance (e.g. the last # style sheet in the list overrules the setting of the previous ones in the # list). For an example see the documentation. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_EXTRA_STYLESHEET = # The HTML_EXTRA_FILES tag can be used to specify one or more extra images or # other source files which should be copied to the HTML output directory. Note # that these files will be copied to the base HTML output directory. Use the # $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these # files. In the HTML_STYLESHEET file, use the file name only. Also note that the # files will be copied as-is; there are no commands or markers available. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_EXTRA_FILES = # The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen # will adjust the colors in the style sheet and background images according to # this color. Hue is specified as an angle on a colorwheel, see # http://en.wikipedia.org/wiki/Hue for more information. For instance the value # 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300 # purple, and 360 is red again. # Minimum value: 0, maximum value: 359, default value: 220. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_COLORSTYLE_HUE = 220 # The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors # in the HTML output. For a value of 0 the output will use grayscales only. A # value of 255 will produce the most vivid colors. # Minimum value: 0, maximum value: 255, default value: 100. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_COLORSTYLE_SAT = 100 # The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the # luminance component of the colors in the HTML output. Values below 100 # gradually make the output lighter, whereas values above 100 make the output # darker. The value divided by 100 is the actual gamma applied, so 80 represents # a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not # change the gamma. # Minimum value: 40, maximum value: 240, default value: 80. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_COLORSTYLE_GAMMA = 80 # If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML # page will contain the date and time when the page was generated. Setting this # to YES can help to show when doxygen was last run and thus if the # documentation is up to date. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_TIMESTAMP = YES # If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML # documentation will contain sections that can be hidden and shown after the # page has loaded. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_DYNAMIC_SECTIONS = NO # With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries # shown in the various tree structured indices initially; the user can expand # and collapse entries dynamically later on. Doxygen will expand the tree to # such a level that at most the specified number of entries are visible (unless # a fully collapsed tree already exceeds this amount). So setting the number of # entries 1 will produce a full collapsed tree by default. 0 is a special value # representing an infinite number of entries and will result in a full expanded # tree by default. # Minimum value: 0, maximum value: 9999, default value: 100. # This tag requires that the tag GENERATE_HTML is set to YES. HTML_INDEX_NUM_ENTRIES = 100 # If the GENERATE_DOCSET tag is set to YES, additional index files will be # generated that can be used as input for Apple's Xcode 3 integrated development # environment (see: http://developer.apple.com/tools/xcode/), introduced with # OSX 10.5 (Leopard). To create a documentation set, doxygen will generate a # Makefile in the HTML output directory. Running make will produce the docset in # that directory and running make install will install the docset in # ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at # startup. See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html # for more information. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. GENERATE_DOCSET = NO # This tag determines the name of the docset feed. A documentation feed provides # an umbrella under which multiple documentation sets from a single provider # (such as a company or product suite) can be grouped. # The default value is: Doxygen generated docs. # This tag requires that the tag GENERATE_DOCSET is set to YES. DOCSET_FEEDNAME = "Doxygen generated docs" # This tag specifies a string that should uniquely identify the documentation # set bundle. This should be a reverse domain-name style string, e.g. # com.mycompany.MyDocSet. Doxygen will append .docset to the name. # The default value is: org.doxygen.Project. # This tag requires that the tag GENERATE_DOCSET is set to YES. DOCSET_BUNDLE_ID = org.doxygen.Project # The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify # the documentation publisher. This should be a reverse domain-name style # string, e.g. com.mycompany.MyDocSet.documentation. # The default value is: org.doxygen.Publisher. # This tag requires that the tag GENERATE_DOCSET is set to YES. DOCSET_PUBLISHER_ID = org.doxygen.Publisher # The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher. # The default value is: Publisher. # This tag requires that the tag GENERATE_DOCSET is set to YES. DOCSET_PUBLISHER_NAME = Publisher # If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three # additional HTML index files: index.hhp, index.hhc, and index.hhk. The # index.hhp is a project file that can be read by Microsoft's HTML Help Workshop # (see: http://www.microsoft.com/en-us/download/details.aspx?id=21138) on # Windows. # # The HTML Help Workshop contains a compiler that can convert all HTML output # generated by doxygen into a single compiled HTML file (.chm). Compiled HTML # files are now used as the Windows 98 help format, and will replace the old # Windows help format (.hlp) on all Windows platforms in the future. Compressed # HTML files also contain an index, a table of contents, and you can search for # words in the documentation. The HTML workshop also contains a viewer for # compressed HTML files. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. GENERATE_HTMLHELP = NO # The CHM_FILE tag can be used to specify the file name of the resulting .chm # file. You can add a path in front of the file if the result should not be # written to the html output directory. # This tag requires that the tag GENERATE_HTMLHELP is set to YES. CHM_FILE = # The HHC_LOCATION tag can be used to specify the location (absolute path # including file name) of the HTML help compiler (hhc.exe). If non-empty, # doxygen will try to run the HTML help compiler on the generated index.hhp. # The file has to be specified with full path. # This tag requires that the tag GENERATE_HTMLHELP is set to YES. HHC_LOCATION = # The GENERATE_CHI flag controls if a separate .chi index file is generated # (YES) or that it should be included in the master .chm file (NO). # The default value is: NO. # This tag requires that the tag GENERATE_HTMLHELP is set to YES. GENERATE_CHI = NO # The CHM_INDEX_ENCODING is used to encode HtmlHelp index (hhk), content (hhc) # and project file content. # This tag requires that the tag GENERATE_HTMLHELP is set to YES. CHM_INDEX_ENCODING = # The BINARY_TOC flag controls whether a binary table of contents is generated # (YES) or a normal table of contents (NO) in the .chm file. Furthermore it # enables the Previous and Next buttons. # The default value is: NO. # This tag requires that the tag GENERATE_HTMLHELP is set to YES. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members to # the table of contents of the HTML help documentation and to the tree view. # The default value is: NO. # This tag requires that the tag GENERATE_HTMLHELP is set to YES. TOC_EXPAND = NO # If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and # QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that # can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help # (.qch) of the generated HTML documentation. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. GENERATE_QHP = NO # If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify # the file name of the resulting .qch file. The path specified is relative to # the HTML output folder. # This tag requires that the tag GENERATE_QHP is set to YES. QCH_FILE = # The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help # Project output. For more information please see Qt Help Project / Namespace # (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#namespace). # The default value is: org.doxygen.Project. # This tag requires that the tag GENERATE_QHP is set to YES. QHP_NAMESPACE = org.doxygen.Project # The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt # Help Project output. For more information please see Qt Help Project / Virtual # Folders (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#virtual- # folders). # The default value is: doc. # This tag requires that the tag GENERATE_QHP is set to YES. QHP_VIRTUAL_FOLDER = doc # If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom # filter to add. For more information please see Qt Help Project / Custom # Filters (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#custom- # filters). # This tag requires that the tag GENERATE_QHP is set to YES. QHP_CUST_FILTER_NAME = # The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the # custom filter to add. For more information please see Qt Help Project / Custom # Filters (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#custom- # filters). # This tag requires that the tag GENERATE_QHP is set to YES. QHP_CUST_FILTER_ATTRS = # The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this # project's filter section matches. Qt Help Project / Filter Attributes (see: # http://qt-project.org/doc/qt-4.8/qthelpproject.html#filter-attributes). # This tag requires that the tag GENERATE_QHP is set to YES. QHP_SECT_FILTER_ATTRS = # The QHG_LOCATION tag can be used to specify the location of Qt's # qhelpgenerator. If non-empty doxygen will try to run qhelpgenerator on the # generated .qhp file. # This tag requires that the tag GENERATE_QHP is set to YES. QHG_LOCATION = # If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be # generated, together with the HTML files, they form an Eclipse help plugin. To # install this plugin and make it available under the help contents menu in # Eclipse, the contents of the directory containing the HTML and XML files needs # to be copied into the plugins directory of eclipse. The name of the directory # within the plugins directory should be the same as the ECLIPSE_DOC_ID value. # After copying Eclipse needs to be restarted before the help appears. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. GENERATE_ECLIPSEHELP = NO # A unique identifier for the Eclipse help plugin. When installing the plugin # the directory name containing the HTML and XML files should also have this # name. Each documentation set should have its own identifier. # The default value is: org.doxygen.Project. # This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES. ECLIPSE_DOC_ID = org.doxygen.Project # If you want full control over the layout of the generated HTML pages it might # be necessary to disable the index and replace it with your own. The # DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top # of each HTML page. A value of NO enables the index and the value YES disables # it. Since the tabs in the index contain the same information as the navigation # tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. DISABLE_INDEX = NO # The GENERATE_TREEVIEW tag is used to specify whether a tree-like index # structure should be generated to display hierarchical information. If the tag # value is set to YES, a side panel will be generated containing a tree-like # index structure (just like the one that is generated for HTML Help). For this # to work a browser that supports JavaScript, DHTML, CSS and frames is required # (i.e. any modern browser). Windows users are probably better off using the # HTML help feature. Via custom style sheets (see HTML_EXTRA_STYLESHEET) one can # further fine-tune the look of the index. As an example, the default style # sheet generated by doxygen has an example that shows how to put an image at # the root of the tree instead of the PROJECT_NAME. Since the tree basically has # the same information as the tab index, you could consider setting # DISABLE_INDEX to YES when enabling this option. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. GENERATE_TREEVIEW = YES # The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that # doxygen will group on one line in the generated HTML documentation. # # Note that a value of 0 will completely suppress the enum values from appearing # in the overview section. # Minimum value: 0, maximum value: 20, default value: 4. # This tag requires that the tag GENERATE_HTML is set to YES. ENUM_VALUES_PER_LINE = 4 # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used # to set the initial width (in pixels) of the frame in which the tree is shown. # Minimum value: 0, maximum value: 1500, default value: 250. # This tag requires that the tag GENERATE_HTML is set to YES. TREEVIEW_WIDTH = 250 # If the EXT_LINKS_IN_WINDOW option is set to YES, doxygen will open links to # external symbols imported via tag files in a separate window. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. EXT_LINKS_IN_WINDOW = NO # Use this tag to change the font size of LaTeX formulas included as images in # the HTML documentation. When you change the font size after a successful # doxygen run you need to manually remove any form_*.png images from the HTML # output directory to force them to be regenerated. # Minimum value: 8, maximum value: 50, default value: 10. # This tag requires that the tag GENERATE_HTML is set to YES. FORMULA_FONTSIZE = 10 # Use the FORMULA_TRANPARENT tag to determine whether or not the images # generated for formulas are transparent PNGs. Transparent PNGs are not # supported properly for IE 6.0, but are supported on all modern browsers. # # Note that when changing this option you need to delete any form_*.png files in # the HTML output directory before the changes have effect. # The default value is: YES. # This tag requires that the tag GENERATE_HTML is set to YES. FORMULA_TRANSPARENT = YES # Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see # http://www.mathjax.org) which uses client side Javascript for the rendering # instead of using pre-rendered bitmaps. Use this if you do not have LaTeX # installed or if you want to formulas look prettier in the HTML output. When # enabled you may also need to install MathJax separately and configure the path # to it using the MATHJAX_RELPATH option. # The default value is: NO. # This tag requires that the tag GENERATE_HTML is set to YES. USE_MATHJAX = NO # When MathJax is enabled you can set the default output format to be used for # the MathJax output. See the MathJax site (see: # http://docs.mathjax.org/en/latest/output.html) for more details. # Possible values are: HTML-CSS (which is slower, but has the best # compatibility), NativeMML (i.e. MathML) and SVG. # The default value is: HTML-CSS. # This tag requires that the tag USE_MATHJAX is set to YES. MATHJAX_FORMAT = HTML-CSS # When MathJax is enabled you need to specify the location relative to the HTML # output directory using the MATHJAX_RELPATH option. The destination directory # should contain the MathJax.js script. For instance, if the mathjax directory # is located at the same level as the HTML output directory, then # MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax # Content Delivery Network so you can quickly see the result without installing # MathJax. However, it is strongly recommended to install a local copy of # MathJax from http://www.mathjax.org before deployment. # The default value is: http://cdn.mathjax.org/mathjax/latest. # This tag requires that the tag USE_MATHJAX is set to YES. MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest # The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax # extension names that should be enabled during MathJax rendering. For example # MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols # This tag requires that the tag USE_MATHJAX is set to YES. MATHJAX_EXTENSIONS = # The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces # of code that will be used on startup of the MathJax code. See the MathJax site # (see: http://docs.mathjax.org/en/latest/output.html) for more details. For an # example see the documentation. # This tag requires that the tag USE_MATHJAX is set to YES. MATHJAX_CODEFILE = # When the SEARCHENGINE tag is enabled doxygen will generate a search box for # the HTML output. The underlying search engine uses javascript and DHTML and # should work on any modern browser. Note that when using HTML help # (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET) # there is already a search function so this one should typically be disabled. # For large projects the javascript based search engine can be slow, then # enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to # search using the keyboard; to jump to the search box use + S # (what the is depends on the OS and browser, but it is typically # , /