ch5m3d-1.2.5+dfsg/ 0000755 0001750 0001750 00000000000 12234705413 013720 5 ustar georgesk georgesk ch5m3d-1.2.5+dfsg/CHANGELOG.txt 0000644 0001750 0001750 00000002110 12230555426 015745 0 ustar georgesk georgesk CH5M3D 1.2.2, 2013-06-27
------------------------
- Added ability to include more than one gallery on a single web page.
- Fixed bug with deleting attached hydrogen atoms.
- Removed "view-only" javascript library. All files in variations folder now call
main library. (It was not documented which functions were missing from this
library, and the size reduction was minimal).
CH5M3D 1.2.1, 2013-06-24
------------------------
- Added a number of web pages to the variations folder to provide more examples
illustrating ways this library can be used to create web pages. Most notable
addition was a gallery page showing multiple floating boxes and a sample script
that creates mirror images of 2-butanol.
- Updated sections of the documentation to better describe some user-accessible
functions.
CH5M3D 1.2, 2013-06-10
-----------------------
- Fixed a number of bugs. Most notable changes in routine to calculate charges.
CH5M3D 1.1, 2013-04-10
----------------------
- Development version. Never released.
CH5M3D 1.0, 2013-03-13
----------------------
- Initial release
ch5m3d-1.2.5+dfsg/ch5m3d.css 0000644 0001750 0001750 00000005653 12230555424 015527 0 ustar georgesk georgesk .QCHeader {
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font-size: 24px;
font-weight: bold;
text-align: left;
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.SFHeader a {
padding-right: 100px;
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#Toolbar {
width: 95%;
height: 1em;
padding: 10px 5px;
list-style: none;
font-size: 16px;
font-weight: normal;
background-color: navy;
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#Toolbar ul {
height: 0.5em;
}
#Toolbar li {
float: left;
width: 10em;
height: 1.5em;
padding: 0 20px;
list-style: none;
background-color: navy;
color: yellow;
}
#Toolbar li ul {
position: absolute;
width: 10em;
padding: 0;
left: -999em;
}
#Toolbar li:hover ul {
left: auto;
}
#Toolbar a {
display: block;
margin: 0;
text-align: left;
text-decoration: none;
font-weight: normal;
color: white;
}
#Toolbar a:hover {
font-weight: normal;
color: navy;
background-color: lightsteelblue;
}
div.BrowserTest {
width: 40%;
margin: 0 auto;
padding: 3px;
border: 3px solid black;
text-align: center;
background-color: red;
}
div.Footer {
width: 98%;
padding: 5px;
margin: 30px auto 0 auto;
border-top: 3px solid #1729B0;
text-align: center;
color: navy;
font-size: 12px;
font-weight: bold;
text-align: center;
}
textarea {
resize:both; /* none|horizontal|vertical|both */
}
br {
clear: left;
}
P.clear {
clear: both;
float: none;
height: 1px;
}
P.indent {
text-indent: 3em;
}
div.viewDiv {
visibility: visible;
display: inline;
}
div.drawDiv {
visibility: visible;
display: none;
}
.drawWin {
/* width: 510px; */
clear: both;
float: left;
padding: 5px;
}
P.fleft {
padding: 0px 40px 0px 0px;
float: left;
}
P.center {
text-align: center;
font-size: 16px;
font-family: Times-Roman,Bookman,serif;
font-weight: normal;
font-variant: small-caps;
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P.center a {
text-decoration: none;
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td {
text-align: center;
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background-color: silver;
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background-color: silver;
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table.center {
text-align: center;
margin-left: auto;
margin-right: auto;
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clear: both;
}
div.galleryframe {
float:left;
width:300px;
padding:10px;
border:2px solid navy;
margin: 5px;
background: #eee;
}
div.screenshot {
padding:5px 5px;
width: 210px;
float: left;
text-align: center;
}
div.logo {
padding: 0px 10px;
float: left;
text-align: center;
}
P.author {
clear: both;
margin-left: 3em;
}
ch5m3d-1.2.5+dfsg/molecules/ 0000755 0001750 0001750 00000000000 12230555426 015713 5 ustar georgesk georgesk ch5m3d-1.2.5+dfsg/molecules/adamantane.xyz 0000755 0001750 0001750 00000002214 12230555426 020562 0 ustar georgesk georgesk 26
Molecular coordinates generated by CH5M3D.
C -0.9076 1.2422 -0.8447
C -1.3788 0.5020 0.3965
C 0.4712 0.7402 -1.2412
H -0.8595 2.2913 -0.6377
H -1.5950 1.0679 -1.6466
H -2.3495 0.8554 0.6755
C -1.4472 -0.9877 0.1026
C -0.4028 0.7495 1.5351
H 0.8029 1.2612 -2.1149
C 1.4472 0.9877 -0.1026
C 0.4028 -0.7496 -1.5351
H 2.4179 0.6343 -0.3816
H 1.4954 2.0364 0.1043
H -0.7345 0.2285 2.4088
C 0.9760 0.2475 1.1387
H -0.3547 1.7983 1.7420
H 1.6631 0.4218 1.9402
C 0.9077 -1.2422 0.8448
H -1.7789 -1.5088 0.9763
H -2.1343 -1.1620 -0.6990
H 1.8783 -1.5956 0.5657
H 0.5760 -1.7633 1.7185
H 1.3735 -1.1030 -1.8142
C -0.0683 -1.4898 -0.2939
H -0.2843 -0.9238 -2.3366
H -0.1165 -2.5385 -0.5008
ch5m3d-1.2.5+dfsg/molecules/cyclohexane.xyz 0000755 0001750 0001750 00000001506 12230555426 020776 0 ustar georgesk georgesk 18
C6 H12 (xyz format) generated by CH5M3D.
C -1.5341 -0.2896 0.0621
C -0.6932 0.0388 1.2850
C -0.9657 0.4281 -1.1513
H -2.5424 0.0304 0.2260
H -1.5183 -1.3462 -0.1085
H -1.0934 -0.4664 2.1391
C 0.7385 -0.4155 1.0523
H -0.7090 1.0950 1.4555
H -1.5577 0.1969 -2.0121
H -0.9815 1.4843 -0.9807
C 0.4660 -0.0262 -1.3840
H 1.3304 -0.1843 1.9131
H 0.7543 -1.4717 0.8817
H 0.8661 0.4790 -2.2381
C 1.3069 0.3022 -0.1611
H 0.4818 -1.0824 -1.5545
H 2.3148 -0.0176 -0.3250
H 1.2911 1.3584 0.0094
ch5m3d-1.2.5+dfsg/molecules/ruphen3.xyz 0000755 0001750 0001750 00000005670 12230555426 020066 0 ustar georgesk georgesk 67
C36 H24 RuN6 (xyz format) generated by CH5M3D.
Ru 0.0219 -0.2280 0.1868
N -1.3342 -1.4092 -0.8990
N -1.0614 1.5137 0.7874
N 1.2569 -1.9246 -0.2434
N 1.7308 0.9694 0.5423
N -0.7394 -0.7600 2.1597
N 0.2044 0.8467 -1.6621
C 2.5732 -2.0980 0.1555
C -0.7955 -2.6049 -1.3892
C 0.5842 -2.9042 -1.0376
C -2.6473 -1.0080 -1.1753
C -1.5673 -3.5122 -2.2000
C -3.5060 -1.8803 -2.0097
H -3.0055 -0.0910 -0.7929
C 1.2209 -4.1134 -1.4723
C 3.2781 -3.3332 -0.2526
H 3.0675 -1.3615 0.7333
C -0.9270 -4.7653 -2.6813
H -4.4960 -1.6006 -2.2367
C -2.9539 -3.1456 -2.5344
H -3.5417 -3.7739 -3.1387
H 4.2820 -3.4849 0.0356
C 0.4813 -5.0712 -2.3072
C 2.5923 -4.3465 -1.0752
H 3.1022 -5.2234 -1.3716
C -1.6449 1.4725 2.0645
C -1.4740 0.2629 2.8040
C 2.0489 1.8353 -0.5104
C 1.2329 1.7708 -1.6852
C 1.5027 2.5899 -2.8211
C 3.1467 2.7267 -0.4359
C -0.6356 0.6567 -2.7881
C 2.4930 0.9395 1.7053
C -0.4062 1.4526 -3.9845
H -1.4114 -0.0490 -2.7705
C 3.6308 1.8265 1.8387
H 2.2620 0.2668 2.4786
H 4.2357 1.8012 2.6958
C 3.4382 3.6014 -1.5851
C 3.9514 2.7376 0.7606
H 4.7832 3.3833 0.8325
C 2.6022 3.5286 -2.7864
C 0.6824 2.4345 -3.9986
H -1.0098 1.3188 -4.8355
H 0.8717 3.0219 -4.8660
C -1.1729 2.6588 -0.0475
C -0.5258 -1.9901 2.7938
C -1.0786 -2.2259 4.1460
H 0.0315 -2.7405 2.3088
C -2.0374 0.1091 4.1270
H -0.9142 -3.1584 4.6308
C -2.7808 1.2589 4.7124
C -1.8347 -1.1698 4.8257
C -1.9035 3.8220 0.4391
H -0.7173 2.6655 -1.0038
C -2.3767 2.5905 2.5873
H -1.9828 4.6907 -0.1683
C -2.9414 2.5252 3.8935
C -2.5156 3.7940 1.7704
H -3.0437 4.6375 2.1386
H -2.2235 -1.3277 5.7913
H 4.2615 4.2742 -1.5540
H 2.8187 4.1447 -3.6311
H -1.4686 -5.4350 -3.2892
H 0.9417 -5.9679 -2.6452
H -3.1892 1.1958 5.6760
H -3.4669 3.3796 4.2644
ch5m3d-1.2.5+dfsg/molecules/trialanine.xyz 0000755 0001750 0001750 00000002672 12230555426 020627 0 ustar georgesk georgesk 33
Molecular coordinates generated by CH5M3D.
C -2.9679 -2.7673 -0.3150
H -2.3386 -3.1054 0.4804
N -4.3901 -2.8145 0.1166
C -2.7685 -3.6495 -1.5455
C -2.6151 -1.3786 -0.6741
H -4.9704 -2.4797 -0.6545
H -4.6478 -3.7701 0.3566
H -4.5127 -2.2064 0.9310
H -3.3929 -3.2952 -2.3402
H -1.7378 -3.5949 -1.8606
H -3.0227 -4.6528 -1.3141
O -3.2358 -0.7867 -1.6765
N -1.6590 -0.6963 0.0265
C -1.3580 0.6448 -0.3381
H -1.9697 0.9475 -1.1922
C -1.6699 1.5809 0.8404
C 0.0454 0.7168 -0.7264
H -1.4397 2.6002 0.5615
H -2.7161 1.5001 1.0851
H -1.1036 1.3119 1.6913
N 0.5909 1.9130 -1.1249
O 0.7616 -0.3718 -0.7356
H -1.1964 -1.1163 0.7685
C 1.9317 1.9406 -1.5605
H 2.3275 0.9738 -1.5180
C 1.9647 2.4460 -2.9979
C 2.7155 2.8471 -0.6975
H 2.9764 2.4738 -3.3511
H 1.3718 1.7997 -3.6366
H 1.5465 3.4363 -3.0211
O 3.8889 3.2698 -1.1169
O 2.0918 3.5171 0.2510
H 0.0507 2.7273 -1.1355
ch5m3d-1.2.5+dfsg/molecules/s-2-butanol.xyz 0000644 0001750 0001750 00000001244 12230555426 020533 0 ustar georgesk georgesk 15
S-2-butanol
C -0.5294 -0.3155 0.1496
C 0.6016 0.5705 -0.4385
C -1.6544 0.5913 0.6912
O 0.0029 -1.1177 1.2300
H -0.9320 -0.9746 -0.6299
H -0.7296 -1.6685 1.6320
H -2.4593 -0.0280 1.1085
H -1.2470 1.2484 1.4835
H -2.0460 1.2141 -0.1252
C 1.7416 -0.3268 -0.9583
H 0.2026 1.1804 -1.2637
H 0.9981 1.2363 0.3564
H 2.5358 0.3013 -1.3767
H 2.1536 -0.9196 -0.1212
H 1.3614 -0.9916 -1.7375
ch5m3d-1.2.5+dfsg/molecules/glucopyranose.xyz 0000755 0001750 0001750 00000002067 12230555426 021371 0 ustar georgesk georgesk 24
Molecular coordinates generated by CH5M3D.
C 0.2311 -0.3186 1.2152
O 1.5565 -0.2137 0.6064
C -0.8347 -0.5756 0.1243
H 0.0010 0.6032 1.7339
C 0.1999 -1.4913 2.2030
C 1.5914 0.8918 -0.3561
O -2.1184 -0.6717 0.7190
C -0.8242 0.5634 -0.8531
H -0.6050 -1.4761 -0.3811
O -1.7994 0.3405 -1.8582
H -1.0454 1.4853 -0.3374
H 2.5722 0.9570 -0.7907
C 0.5633 0.6554 -1.4730
O 1.2932 2.1046 0.3328
O 0.5939 1.7322 -2.3856
H 0.7981 -0.2576 -1.9807
H -0.7660 -1.5627 2.6517
O 0.4898 -2.7002 1.5257
H 0.9344 -1.3197 2.9644
H 0.4702 -3.4281 2.1573
H -2.7762 -0.8231 0.0321
H -1.7843 1.0756 -2.4879
H -0.0606 1.5812 -3.0765
H 1.3192 2.8482 -0.2856
ch5m3d-1.2.5+dfsg/ch5m3d.js.license_header 0000644 0001750 0001750 00000002140 12234705413 020267 0 ustar georgesk georgesk // ---------------------------------------------------------------------------
//
// CH5M3D
// Version 1.2.5
// Written by Clarke Earley
//
// ---------------------------------------------------------------------------
//
// License Information
//
// 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 .
//
// ---------------------------------------------------------------------------
ch5m3d-1.2.5+dfsg/qchem/ 0000755 0001750 0001750 00000000000 12234705413 015015 5 ustar georgesk georgesk ch5m3d-1.2.5+dfsg/qchem/ch5m3dq.js.license_header 0000644 0001750 0001750 00000002144 12234705413 021551 0 ustar georgesk georgesk // ---------------------------------------------------------------------------
//
// CH5M3D
// Version @VERNUM@
// Written by Clarke Earley
//
// ---------------------------------------------------------------------------
//
// License Information
//
// 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 .
//
// ---------------------------------------------------------------------------
ch5m3d-1.2.5+dfsg/qchem/data/ 0000755 0001750 0001750 00000000000 12230555426 015731 5 ustar georgesk georgesk ch5m3d-1.2.5+dfsg/qchem/data/admin/ 0000755 0001750 0001750 00000000000 12230555426 017021 5 ustar georgesk georgesk ch5m3d-1.2.5+dfsg/qchem/data/admin/butadiene/ 0000755 0001750 0001750 00000000000 12230555426 020761 5 ustar georgesk georgesk ch5m3d-1.2.5+dfsg/qchem/data/admin/butadiene/butadiene.sum 0000755 0001750 0001750 00000001676 12230555426 023464 0 ustar georgesk georgesk ----- Summary for /home/scratch/www-data/butadieneDFT/butadieneDFT.out -----
1,3-butadiene in s-cis conformation with DFT Functional
***** EQUILIBRIUM GEOMETRY LOCATED *****
NSERCH= 25 ENERGY= -155.8262337
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
--- For stationary point, modes 1-6 are rotations and translations. ---
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
FREQUENCY: 2.69 2.14 0.10 0.07 0.02
FREQUENCY: 3.33 170.40 271.93 469.52 621.14
FREQUENCY: 761.75 894.04 946.61 947.84 1019.87
FREQUENCY: 1036.18 1069.18 1101.40 1307.37 1339.56
FREQUENCY: 1427.82 1459.08 1700.30 1710.79 3144.92
FREQUENCY: 3151.73 3155.11 3164.11 3245.34 3246.72
ch5m3d-1.2.5+dfsg/qchem/data/admin/butadiene/butadiene.mol 0000755 0001750 0001750 00000001355 12230555426 023441 0 ustar georgesk georgesk butadieneDFT.out
OpenBabel01231321203D
10 9 0 0 0 0 0 0 0 0999 V2000
0.4200 -0.4276 0.7412 C 0 0 0 0 0
1.2114 -0.5268 1.4828 H 0 0 0 0 0
0.7652 0.3224 -0.4681 C 0 0 0 0 0
1.8043 0.2590 -0.7881 H 0 0 0 0 0
-0.0759 1.0807 -1.1710 C 0 0 0 0 0
0.2457 1.5948 -2.0702 H 0 0 0 0 0
-1.1068 1.2221 -0.8598 H 0 0 0 0 0
-0.7566 -1.0067 0.9792 C 0 0 0 0 0
-1.5575 -0.9854 0.2459 H 0 0 0 0 0
-0.9488 -1.5324 1.9082 H 0 0 0 0 0
3 1 1 0 0 0
1 8 2 0 0 0
1 2 1 0 0 0
5 3 2 0 0 0
4 3 1 0 0 0
6 5 1 0 0 0
5 7 1 0 0 0
9 8 1 0 0 0
8 10 1 0 0 0
M END
ch5m3d-1.2.5+dfsg/qchem/data/admin/butadiene/butadiene.out 0000755 0001750 0001750 00003327625 12230555426 023477 0 ustar georgesk georgesk ----- GAMESS execution script 'rungms' -----
This job is running on host thebrain
under operating system Linux at Wed Jan 23 21:04:17 EST 2013
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda4 2048545652 283909360 1660576148 15% /home
GAMESS temporary binary files will be written to /home/www-data/scr
GAMESS supplementary output files will be written to /home/scratch/www-data
Copying input file /home/scratch/www-data/butadieneDFT/butadieneDFT.inp to your run's scratch directory...
Job requested to use 1 nodes with 6 nodes/cpu
1 nodes in generated host list = (thebrain:cpus=6)
Distributed Data Interface kickoff program.
Initiating 6 compute processes on 1 nodes to run the following command:
/usr/local/gamess/gamess.00.x butadieneDFT
******************************************************
* GAMESS VERSION = 1 MAY 2012 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT LINUX VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
PARALLEL VERSION RUNNING ON 6 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Wed Jan 23 21:04:17 2013
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>!
INPUT CARD>! GAMESS Calculation input file
INPUT CARD>! 1,3-butadiene in s-cis conformation with DFT Functional
INPUT CARD>!
INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=50 RUNTYP=OPTIMIZE
INPUT CARD> COORD=UNIQUE MULT=1
INPUT CARD> DFTTYP=PBE0
INPUT CARD> ICHARG=0
INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END
INPUT CARD> $SYSTEM TIMLIM=480 MWORDS=6 $END
INPUT CARD>
INPUT CARD> $STATPT OPTTOL=0.00005 NSTEP=30 HSSEND=.TRUE. $END
INPUT CARD>
INPUT CARD> $DFT METHOD=GRID NLEB=590 $END
INPUT CARD>
INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6
INPUT CARD> NDFUNC=1 NPFUNC=1 $END
INPUT CARD>
INPUT CARD> $SCF DIRSCF=.T. $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD> 1,3-butadiene in s-cis conformation with DFT Functional
INPUT CARD> C1
INPUT CARD> C 6 0.406 -0.421 0.749
INPUT CARD> H 1 1.178 -0.471 1.500
INPUT CARD> C 6 0.755 0.318 -0.482
INPUT CARD> H 1 1.773 0.209 -0.820
INPUT CARD> C 6 -0.066 1.097 -1.164
INPUT CARD> H 1 0.252 1.595 -2.062
INPUT CARD> H 1 -1.077 1.275 -0.843
INPUT CARD> C 6 -0.747 -1.025 0.976
INPUT CARD> H 1 -1.533 -1.043 0.242
INPUT CARD> H 1 -0.940 -1.534 1.904
INPUT CARD> $END
6000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N311 IGAUSS= 6 POLAR=POPN311
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 1 DIFFS= F BASNAM=
RUN TITLE
---------
1,3-butadiene in s-cis conformation with DFT Functional
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.7672287510 -0.7955746408 1.4154047648
H 1.0 2.2260972135 -0.8900609402 2.8345889816
C 6.0 1.4267431207 0.6009328641 -0.9108479261
H 1.0 3.3504841762 0.3949527314 -1.5495753099
C 6.0 -0.1247219152 2.0730294085 -2.1996410497
H 1.0 0.4762109489 3.0141129504 -3.8966149867
H 1.0 -2.0352348888 2.4094006343 -1.5930390076
C 6.0 -1.4116253128 -1.9369691374 1.8443725640
H 1.0 -2.8969499392 -1.9709842052 0.4573136890
H 1.0 -1.7763424285 -2.8988396652 3.5980382806
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0781860 * 1.4775937 * 2.1742470 * 2.4873032 *
2 H 1.0781860 * 0.0000000 2.1748044 * 2.4897440 * 3.3321248
3 C 1.4775937 * 2.1748044 * 0.0000000 1.0781693 * 1.3213652 *
4 H 2.1742470 * 2.4897440 * 1.0781693 * 0.0000000 2.0709421 *
5 C 2.4873032 * 3.3321248 1.3213652 * 2.0709421 * 0.0000000
6 H 3.4626136 4.2206251 2.0928779 * 2.4035393 * 1.0749567 *
7 H 2.7586535 * 3.6909606 2.0981883 * 3.0429238 1.0755678 *
8 C 1.3212698 * 2.0705354 * 2.4870499 * 3.3314820 3.0896998
9 H 2.0984885 * 3.0429047 2.7588840 * 3.6912036 2.9510210 *
10 H 2.0939222 * 2.4039777 * 3.4635134 4.2212076 4.1350527
6 H 7 H 8 C 9 H 10 H
1 C 3.4626136 2.7586535 * 1.3212698 * 2.0984885 * 2.0939222 *
2 H 4.2206251 3.6909606 2.0705354 * 3.0429047 2.4039777 *
3 C 2.0928779 * 2.0981883 * 2.4870499 * 2.7588840 * 3.4635134
4 H 2.4035393 * 3.0429238 3.3314820 3.6912036 4.2212076
5 C 1.0749567 * 1.0755678 * 3.0896998 2.9510210 * 4.1350527
6 H 0.0000000 1.8315573 * 4.1342285 3.9311175 5.1904394
7 H 1.8315573 * 0.0000000 2.9508746 * 2.5996702 * 3.9313177
8 C 4.1342285 2.9508746 * 0.0000000 1.0755817 * 1.0758782 *
9 H 3.9311175 2.5996702 * 1.0755817 * 0.0000000 1.8316588 *
10 H 5.1904394 3.9313177 1.0758782 * 1.8316588 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 4563.2400000 0.001966650249
1 S 2 682.0240000 0.015230601932
1 S 3 154.9730000 0.076126909656
1 S 4 44.4553000 0.260801033080
1 S 5 13.0290000 0.616462078191
1 S 6 1.8277300 0.221006028032
2 L 7 20.9642000 0.114660080729 0.040248692673
2 L 8 4.8033100 0.919999647749 0.237593956746
2 L 9 1.4593300 -0.003030682134 0.815853851473
3 L 10 0.4834560 1.000000000000 1.000000000000
4 L 11 0.1455850 1.000000000000 1.000000000000
5 D 12 0.6260000 1.000000000000
H
6 S 13 33.8650000 0.025493814541
6 S 14 5.0947900 0.190373108582
6 S 15 1.1587900 0.852161486043
7 S 16 0.3258400 1.000000000000
8 S 17 0.1027410 1.000000000000
9 P 18 0.7500000 1.000000000000
C
10 S 19 4563.2400000 0.001966650249
10 S 20 682.0240000 0.015230601932
10 S 21 154.9730000 0.076126909656
10 S 22 44.4553000 0.260801033080
10 S 23 13.0290000 0.616462078191
10 S 24 1.8277300 0.221006028032
11 L 25 20.9642000 0.114660080729 0.040248692673
11 L 26 4.8033100 0.919999647749 0.237593956746
11 L 27 1.4593300 -0.003030682134 0.815853851473
12 L 28 0.4834560 1.000000000000 1.000000000000
13 L 29 0.1455850 1.000000000000 1.000000000000
14 D 30 0.6260000 1.000000000000
H
15 S 31 33.8650000 0.025493814541
15 S 32 5.0947900 0.190373108582
15 S 33 1.1587900 0.852161486043
16 S 34 0.3258400 1.000000000000
17 S 35 0.1027410 1.000000000000
18 P 36 0.7500000 1.000000000000
C
19 S 37 4563.2400000 0.001966650249
19 S 38 682.0240000 0.015230601932
19 S 39 154.9730000 0.076126909656
19 S 40 44.4553000 0.260801033080
19 S 41 13.0290000 0.616462078191
19 S 42 1.8277300 0.221006028032
20 L 43 20.9642000 0.114660080729 0.040248692673
20 L 44 4.8033100 0.919999647749 0.237593956746
20 L 45 1.4593300 -0.003030682134 0.815853851473
21 L 46 0.4834560 1.000000000000 1.000000000000
22 L 47 0.1455850 1.000000000000 1.000000000000
23 D 48 0.6260000 1.000000000000
H
24 S 49 33.8650000 0.025493814541
24 S 50 5.0947900 0.190373108582
24 S 51 1.1587900 0.852161486043
25 S 52 0.3258400 1.000000000000
26 S 53 0.1027410 1.000000000000
27 P 54 0.7500000 1.000000000000
H
28 S 55 33.8650000 0.025493814541
28 S 56 5.0947900 0.190373108582
28 S 57 1.1587900 0.852161486043
29 S 58 0.3258400 1.000000000000
30 S 59 0.1027410 1.000000000000
31 P 60 0.7500000 1.000000000000
C
32 S 61 4563.2400000 0.001966650249
32 S 62 682.0240000 0.015230601932
32 S 63 154.9730000 0.076126909656
32 S 64 44.4553000 0.260801033080
32 S 65 13.0290000 0.616462078191
32 S 66 1.8277300 0.221006028032
33 L 67 20.9642000 0.114660080729 0.040248692673
33 L 68 4.8033100 0.919999647749 0.237593956746
33 L 69 1.4593300 -0.003030682134 0.815853851473
34 L 70 0.4834560 1.000000000000 1.000000000000
35 L 71 0.1455850 1.000000000000 1.000000000000
36 D 72 0.6260000 1.000000000000
H
37 S 73 33.8650000 0.025493814541
37 S 74 5.0947900 0.190373108582
37 S 75 1.1587900 0.852161486043
38 S 76 0.3258400 1.000000000000
39 S 77 0.1027410 1.000000000000
40 P 78 0.7500000 1.000000000000
H
41 S 79 33.8650000 0.025493814541
41 S 80 5.0947900 0.190373108582
41 S 81 1.1587900 0.852161486043
42 S 82 0.3258400 1.000000000000
43 S 83 0.1027410 1.000000000000
44 P 84 0.7500000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 44
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 112
NUMBER OF ELECTRONS = 30
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 15
NUMBER OF OCCUPIED ORBITALS (BETA ) = 15
TOTAL NUMBER OF ATOMS = 10
THE NUCLEAR REPULSION ENERGY IS 105.3776403532
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=PBE0
NRAD = 96 NLEB = 590
NRAD0 = 24 NLEB0 = 110
SWOFF = 5.00E-03 (PURE SCF -> DFT)
SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
THRESH= 0.00E+00 GTHRE= 1.00E+00
GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=PBE0 TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 50 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 6000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 6 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 6000000 WORDS.
TIMLIM= 480.00 MINUTES, OR 0.3 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DIIS IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 112 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 112
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 30 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = T
NPRT = 0 NPUN = 0
OPTTOL = 5.000E-05 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4060000000 -0.4210000000 0.7490000000
H 1.0 1.1780000000 -0.4710000000 1.5000000000
C 6.0 0.7550000000 0.3180000000 -0.4820000000
H 1.0 1.7730000000 0.2090000000 -0.8200000000
C 6.0 -0.0660000000 1.0970000000 -1.1640000000
H 1.0 0.2520000000 1.5950000000 -2.0620000000
H 1.0 -1.0770000000 1.2750000000 -0.8430000000
C 6.0 -0.7470000000 -1.0250000000 0.9760000000
H 1.0 -1.5330000000 -1.0430000000 0.2420000000
H 1.0 -0.9400000000 -1.5340000000 1.9040000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 100788 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
15 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS).
5=A 6=A 7=A 8=A 9=A 10=A 11=A
12=A 13=A 14=A 15=A 16=A 17=A 18=A
19=A 20=A 21=A 22=A 23=A 24=A 25=A
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.08 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 62.50%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 66.67%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 105.3776403532
MAXIT = 50 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
MEMORY REQUIRED FOR RHF ITERS= 781406 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
SCHWARZ INEQUALITY OVERHEAD: 6311 INTEGRALS, T= 0.01
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =PBE&HFX
CORRELATION FUNCTIONAL=PBE
DFT THRESHOLD =.706E-08
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1027410000 OF TYPE -S-
ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 4563.2400000000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -154.5251924478 -154.5251924478 0.150617033 0.522010028 17630886 81261
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -154.9300293246 -0.4048368768 0.034577147 0.086554040 17647708 84064
3 2 0 -154.9510920467 -0.0210627221 0.025265321 0.022648672 17382429 96479
4 3 0 -154.9546488550 -0.0035568083 0.007566938 0.008827006 17090982 108855
5 4 0 -154.9551653505 -0.0005164954 0.001686109 0.002521297 16867188 116038
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -155.8060785654 -0.8509132149 0.033653074 0.079416470 17689796 80128
7 6 0 -155.8226345799 -0.0165560145 0.019742957 0.016901863 17412974 95643
8 7 0 -155.8230555445 -0.0004209646 0.009876849 0.013471951 17126959 104551
9 8 0 -155.8243647550 -0.0013092105 0.001497601 0.003884093 16916749 112613
10 9 0 -155.8244113721 -0.0000466171 0.000409320 0.000922232 16353523 134238
11 10 0 -155.8244153647 -0.0000039925 0.000060392 0.000103174 15899316 148864
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
12 11 0 -155.8253645970 -0.0009492324 0.000983649 0.001390095 17696638 79434
13 12 0 -155.8253697981 -0.0000052010 0.000395582 0.000320883 16426001 131089
14 13 0 -155.8253700707 -0.0000002727 0.000192083 0.000210899 15650730 153029
15 14 0 -155.8253703259 -0.0000002551 0.000017673 0.000019733 15189659 166429
16 15 0 -155.8253703296 -0.0000000037 0.000010865 0.000013071 14300884 195775
17 16 0 -155.8253703302 -0.0000000005 0.000002804 0.000005568 13314197 221223
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.6 SECONDS ( 0.6 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.4, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.2 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8253703302 AFTER 17 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -18.0151740342
TOTAL ELECTRON NUMBER = 30.0000064336
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.2296 -10.2293 -10.2164 -10.2164 -0.8330
A A A A A
1 C 1 S 0.390850 0.405760 -0.022776 0.000044 -0.073264
2 C 1 S 0.318869 0.331016 -0.018567 0.000026 -0.113407
3 C 1 X 0.000075 0.000114 -0.000051 -0.000006 -0.019405
4 C 1 Y 0.000040 0.000100 -0.000028 0.000019 -0.000086
5 C 1 Z -0.000066 -0.000155 0.000015 -0.000020 -0.015208
6 C 1 S 0.014167 0.014322 -0.000088 0.000133 0.294072
7 C 1 X 0.000205 -0.000209 -0.001154 -0.000034 -0.025045
8 C 1 Y 0.000344 -0.000441 -0.000622 -0.000062 0.004639
9 C 1 Z -0.000501 0.000750 0.000261 0.000058 -0.027881
10 C 1 S 0.004165 0.007686 -0.002463 -0.000179 0.139794
11 C 1 X -0.001005 -0.001240 0.001021 0.000048 -0.009893
12 C 1 Y -0.000508 0.000660 0.000594 -0.000050 -0.001259
13 C 1 Z -0.000475 -0.001847 -0.000238 0.000173 -0.013192
14 C 1 XX -0.005245 -0.005600 0.001007 0.000008 0.005410
15 C 1 YY -0.005008 -0.005488 0.000518 0.000004 -0.001371
16 C 1 ZZ -0.004925 -0.006043 0.000476 -0.000046 0.004510
17 C 1 XY -0.000078 -0.000210 0.000374 0.000045 0.007285
18 C 1 XZ -0.000195 0.000128 -0.000081 -0.000016 -0.002128
19 C 1 YZ -0.000108 0.000493 -0.000132 0.000091 -0.008683
20 H 2 S 0.000233 0.000171 -0.000007 0.000011 0.038748
21 H 2 S 0.000913 0.001034 -0.000136 -0.000053 0.049713
22 H 2 S -0.000613 -0.000457 -0.000010 -0.000076 -0.000830
23 H 2 X -0.000324 -0.000346 0.000139 0.000001 -0.006742
24 H 2 Y 0.000024 0.000013 0.000024 -0.000007 0.000540
25 H 2 Z -0.000273 -0.000363 0.000062 0.000004 -0.006384
26 C 3 S 0.405738 -0.390882 0.000720 -0.022609 -0.073264
27 C 3 S 0.331015 -0.318877 0.000578 -0.018431 -0.113409
28 C 3 X 0.000032 -0.000016 -0.000016 -0.000035 -0.023752
29 C 3 Y -0.000055 0.000110 -0.000018 0.000035 0.003906
30 C 3 Z 0.000098 -0.000182 0.000015 -0.000034 0.005265
31 C 3 S 0.014692 -0.013783 0.000136 -0.000079 0.294068
32 C 3 X -0.000085 -0.000217 0.000030 -0.000804 -0.035038
33 C 3 Y -0.000336 -0.000454 0.000041 0.000797 0.000682
34 C 3 Z 0.000498 0.000768 -0.000044 -0.000714 0.014035
35 C 3 S 0.004448 -0.007528 -0.000108 -0.002465 0.139980
36 C 3 X -0.001084 0.001972 0.000106 0.000705 -0.014413
37 C 3 Y 0.000672 0.000396 0.000056 -0.000745 0.003448
38 C 3 Z 0.000051 -0.001097 -0.000151 0.000630 0.007594
39 C 3 XX -0.005480 0.005403 -0.000059 0.000756 0.002852
40 C 3 YY -0.005248 0.005325 0.000004 0.000627 0.000311
41 C 3 ZZ -0.005079 0.005823 -0.000039 0.000610 0.005378
42 C 3 XY 0.000171 0.000021 -0.000065 -0.000337 -0.003537
43 C 3 XZ -0.000023 -0.000212 0.000035 0.000229 -0.000283
44 C 3 YZ -0.000046 -0.000533 0.000068 -0.000326 -0.011408
45 H 4 S 0.000239 -0.000162 0.000011 -0.000006 0.038754
46 H 4 S 0.000950 -0.001000 -0.000048 -0.000138 0.049743
47 H 4 S -0.000630 0.000434 -0.000076 -0.000012 -0.000797
48 H 4 X -0.000427 0.000451 -0.000000 0.000145 -0.008835
49 H 4 Y 0.000043 -0.000057 0.000008 -0.000049 0.000842
50 H 4 Z 0.000110 -0.000172 -0.000003 0.000004 0.002795
51 C 5 S 0.015904 -0.015840 -0.008341 0.563291 -0.051288
52 C 5 S 0.012976 -0.012944 -0.006794 0.459615 -0.079463
53 C 5 X 0.000013 -0.000030 0.000012 -0.000019 0.019785
54 C 5 Y -0.000047 0.000026 0.000008 0.000010 -0.022759
55 C 5 Z 0.000037 -0.000033 -0.000014 -0.000040 0.021580
56 C 5 S 0.001209 -0.000952 -0.000285 0.020192 0.203725
57 C 5 X 0.000650 -0.000497 -0.000070 -0.000179 0.028274
58 C 5 Y -0.000471 0.000432 -0.000014 0.000168 -0.031453
59 C 5 Z 0.000417 -0.000304 0.000041 -0.000139 0.029738
60 C 5 S -0.002322 0.002181 -0.000045 0.006819 0.090054
61 C 5 X -0.000061 0.000070 0.000009 0.000460 0.008395
62 C 5 Y 0.000730 -0.000609 0.000084 -0.000502 -0.004246
63 C 5 Z -0.001295 0.000605 -0.000152 0.000490 -0.002453
64 C 5 XX 0.000032 -0.000121 0.000142 -0.007669 0.001449
65 C 5 YY 0.000047 0.000033 0.000141 -0.007403 0.000776
66 C 5 ZZ -0.000014 -0.000013 0.000158 -0.007550 0.001528
67 C 5 XY -0.000193 0.000219 0.000014 0.000228 -0.005624
68 C 5 XZ 0.000196 -0.000103 -0.000039 0.000018 0.003591
69 C 5 YZ -0.000157 0.000242 -0.000012 0.000318 -0.007373
70 H 6 S 0.000064 0.000018 0.000011 0.000372 0.025334
71 H 6 S -0.000317 0.000040 -0.000141 0.000817 0.026462
72 H 6 S -0.000312 0.000041 -0.000048 -0.001079 -0.003506
73 H 6 X -0.000017 0.000016 0.000012 -0.000209 -0.000094
74 H 6 Y 0.000061 -0.000039 0.000020 -0.000263 -0.003029
75 H 6 Z -0.000059 0.000067 -0.000031 0.000495 0.004590
76 H 7 S -0.000007 0.000031 -0.000005 0.000375 0.028569
77 H 7 S 0.000441 -0.000160 -0.000044 0.000750 0.036511
78 H 7 S 0.000073 -0.000110 0.000043 -0.001125 -0.000599
79 H 7 X 0.000023 0.000052 -0.000052 0.000546 0.006604
80 H 7 Y 0.000001 -0.000034 0.000003 -0.000074 -0.002247
81 H 7 Z -0.000010 0.000031 0.000020 -0.000210 -0.000666
82 C 8 S 0.015407 0.016537 0.563285 0.008367 -0.051274
83 C 8 S 0.012570 0.013513 0.459610 0.006839 -0.079441
84 C 8 X 0.000033 0.000046 -0.000036 0.000002 0.030693
85 C 8 Y 0.000042 0.000021 -0.000005 -0.000009 0.018319
86 C 8 Z -0.000025 -0.000016 0.000027 0.000019 -0.009966
87 C 8 S 0.001176 0.001000 0.020189 0.000313 0.203678
88 C 8 X 0.000811 0.000675 -0.000244 -0.000050 0.043206
89 C 8 Y 0.000327 0.000344 -0.000131 0.000020 0.025153
90 C 8 Z -0.000073 -0.000044 0.000041 -0.000066 -0.013284
91 C 8 S -0.002240 -0.002263 0.006815 0.000156 0.090191
92 C 8 X -0.000722 -0.000453 0.000706 -0.000052 0.007131
93 C 8 Y -0.000638 -0.000588 0.000402 -0.000067 0.002937
94 C 8 Z 0.001091 0.000531 -0.000225 0.000130 0.005982
95 C 8 XX 0.000213 0.000258 -0.007725 -0.000112 0.006214
96 C 8 YY -0.000014 -0.000108 -0.007324 -0.000073 -0.001251
97 C 8 ZZ -0.000142 -0.000052 -0.007573 -0.000044 -0.001204
98 C 8 XY 0.000203 0.000257 -0.000280 -0.000012 0.007347
99 C 8 XZ -0.000098 -0.000027 -0.000044 0.000013 -0.002611
100 C 8 YZ -0.000028 -0.000120 0.000207 -0.000015 -0.003722
101 H 9 S -0.000006 -0.000031 0.000375 0.000006 0.028554
102 H 9 S 0.000434 0.000176 0.000751 -0.000022 0.036477
103 H 9 S 0.000069 0.000112 -0.001126 0.000009 -0.000593
104 H 9 X 0.000019 -0.000064 0.000406 -0.000026 0.005932
105 H 9 Y -0.000004 -0.000024 -0.000011 0.000005 0.001132
106 H 9 Z 0.000019 0.000005 0.000430 -0.000028 0.003545
107 H 10 S 0.000064 -0.000016 0.000370 0.000022 0.025266
108 H 10 S -0.000314 -0.000051 0.000821 -0.000116 0.026399
109 H 10 S -0.000310 -0.000053 -0.001075 -0.000080 -0.003485
110 H 10 X -0.000049 -0.000051 0.000075 -0.000004 0.002413
111 H 10 Y -0.000053 -0.000035 0.000276 -0.000012 0.002814
112 H 10 Z 0.000041 0.000053 -0.000528 0.000017 -0.004045
6 7 8 9 10
-0.7572 -0.6372 -0.5500 -0.5079 -0.4530
A A A A A
1 C 1 S 0.050349 0.041501 -0.047676 0.002613 -0.006385
2 C 1 S 0.078716 0.065129 -0.075874 0.004121 -0.010821
3 C 1 X 0.040449 -0.069683 0.019782 0.058681 -0.115601
4 C 1 Y 0.033937 -0.037912 -0.010683 -0.036077 -0.057861
5 C 1 Z -0.028661 0.030896 0.056523 0.096588 0.047126
6 C 1 S -0.203817 -0.176622 0.202347 -0.014061 0.025641
7 C 1 X 0.056044 -0.103322 0.033384 0.083671 -0.163047
8 C 1 Y 0.049008 -0.056389 -0.011447 -0.056740 -0.079342
9 C 1 Z -0.040437 0.048897 0.080990 0.143530 0.069258
10 C 1 S -0.122078 -0.114004 0.161806 0.003467 0.017991
11 C 1 X 0.024878 -0.040744 0.013543 0.053299 -0.093466
12 C 1 Y 0.010841 -0.022455 -0.003027 -0.024074 -0.045331
13 C 1 Z -0.004195 0.019565 0.034876 0.075132 0.035530
14 C 1 XX -0.009878 0.002046 0.001273 0.001578 -0.001243
15 C 1 YY 0.003093 0.001541 -0.002231 -0.001288 0.000624
16 C 1 ZZ 0.005804 -0.009794 -0.000417 -0.001616 -0.006746
17 C 1 XY -0.008477 -0.000624 -0.001528 0.002562 0.000996
18 C 1 XZ 0.002251 0.001874 0.007473 -0.004152 0.000715
19 C 1 YZ -0.000675 0.005596 -0.001087 0.001895 -0.000021
20 H 2 S -0.034445 -0.053395 0.085680 0.079292 -0.031719
21 H 2 S -0.045441 -0.068827 0.116308 0.104409 -0.044413
22 H 2 S -0.002110 -0.007523 0.024418 0.026410 -0.016898
23 H 2 X 0.007546 0.003563 -0.009797 -0.008154 -0.002855
24 H 2 Y 0.001632 -0.002446 0.000240 -0.001607 -0.003421
25 H 2 Z 0.003717 0.008941 -0.007659 -0.006045 0.006660
26 C 3 S -0.050308 0.041572 0.047660 0.002584 -0.006409
27 C 3 S -0.078651 0.065242 0.075847 0.004076 -0.010858
28 C 3 X -0.017675 -0.041951 -0.043711 0.100082 -0.072033
29 C 3 Y 0.039102 0.047788 -0.004976 0.021948 0.074367
30 C 3 Z -0.042073 -0.056559 0.041749 -0.060106 -0.090486
31 C 3 S 0.203657 -0.176909 -0.202276 -0.013933 0.025743
32 C 3 X -0.023847 -0.060828 -0.066440 0.146111 -0.100756
33 C 3 Y 0.056116 0.070915 -0.002474 0.036289 0.102514
34 C 3 Z -0.058885 -0.086634 0.057777 -0.090737 -0.130229
35 C 3 S 0.121996 -0.114315 -0.161812 0.003444 0.018123
36 C 3 X -0.018357 -0.023760 -0.027535 0.084081 -0.059577
37 C 3 Y 0.014684 0.028183 0.000622 0.011821 0.058794
38 C 3 Z -0.014191 -0.034453 0.025344 -0.043560 -0.070907
39 C 3 XX 0.002805 0.000488 -0.006374 -0.002763 -0.002007
40 C 3 YY -0.000292 0.001759 0.002563 -0.000395 0.000846
41 C 3 ZZ -0.001524 -0.008443 0.005185 0.001843 -0.006199
42 C 3 XY -0.009364 -0.001885 -0.000319 -0.002982 -0.000406
43 C 3 XZ 0.007540 0.005003 0.003785 0.003910 0.001929
44 C 3 YZ -0.004467 0.004986 -0.000463 -0.000214 -0.000488
45 H 4 S 0.034403 -0.053513 -0.085543 0.079439 -0.031601
46 H 4 S 0.045375 -0.068989 -0.116121 0.104584 -0.044251
47 H 4 S 0.002101 -0.007556 -0.024380 0.026428 -0.016829
48 H 4 X -0.008009 0.007471 0.012020 -0.009592 0.000930
49 H 4 Y 0.003013 0.001463 -0.001692 0.003181 0.003583
50 H 4 Z 0.000121 -0.006404 -0.002616 0.001957 -0.007101
51 C 5 S -0.070583 -0.057839 -0.034337 -0.005484 0.000062
52 C 5 S -0.110136 -0.091306 -0.054425 -0.008654 -0.000288
53 C 5 X 0.025458 -0.017133 -0.071342 0.059913 0.110450
54 C 5 Y -0.017986 0.016401 0.047668 0.036339 -0.076504
55 C 5 Z 0.013736 -0.017216 -0.024431 -0.075367 0.041986
56 C 5 S 0.284041 0.239485 0.144683 0.022612 0.003665
57 C 5 X 0.033465 -0.026511 -0.103114 0.085075 0.157350
58 C 5 Y -0.022958 0.024625 0.069580 0.052719 -0.109503
59 C 5 Z 0.017254 -0.026249 -0.035851 -0.107456 0.058274
60 C 5 S 0.143880 0.162767 0.134376 0.033325 -0.051446
61 C 5 X 0.008030 -0.018320 -0.048651 0.047481 0.079830
62 C 5 Y -0.001318 0.009844 0.032154 0.025594 -0.050838
63 C 5 Z 0.000097 -0.007117 -0.015318 -0.051377 0.025133
64 C 5 XX 0.004858 0.004526 -0.001010 0.004399 -0.003026
65 C 5 YY -0.001718 -0.002759 -0.003458 -0.003238 0.004531
66 C 5 ZZ -0.000274 -0.000523 0.005318 -0.001445 -0.002855
67 C 5 XY -0.006807 -0.001500 0.005614 0.000300 -0.007649
68 C 5 XZ 0.002466 -0.004721 -0.008731 -0.001770 0.010946
69 C 5 YZ -0.006396 -0.002814 -0.001867 0.003165 -0.002924
70 H 6 S 0.047854 0.062677 0.050822 0.076852 -0.031203
71 H 6 S 0.057025 0.082136 0.066351 0.105454 -0.042351
72 H 6 S -0.000021 0.010641 0.015763 0.028391 -0.018338
73 H 6 X -0.001449 -0.004736 -0.006505 -0.001335 0.008280
74 H 6 Y -0.005293 -0.004581 -0.000574 -0.005493 -0.002798
75 H 6 Z 0.008460 0.009077 0.004764 0.009291 -0.001156
76 H 7 S 0.041736 0.061676 0.080751 -0.047996 -0.085011
77 H 7 S 0.049774 0.075404 0.105196 -0.066009 -0.120103
78 H 7 S 0.000994 0.009059 0.019607 -0.017550 -0.046590
79 H 7 X 0.008307 0.008805 0.010636 -0.006745 -0.007286
80 H 7 Y -0.001877 -0.001378 0.000786 0.004482 -0.002088
81 H 7 Z -0.001847 -0.003952 -0.006619 -0.001156 0.007668
82 C 8 S 0.070554 -0.057856 0.034363 -0.005546 0.000028
83 C 8 S 0.110089 -0.091333 0.054465 -0.008752 -0.000344
84 C 8 X -0.031520 -0.025367 0.081884 0.014101 0.128848
85 C 8 Y -0.013004 -0.012532 0.034007 -0.042828 0.055283
86 C 8 Z 0.000651 0.007369 0.010978 0.092111 0.012883
87 C 8 S -0.283946 0.239575 -0.144803 0.022899 0.003808
88 C 8 X -0.040971 -0.038963 0.118683 0.019633 0.182940
89 C 8 Y -0.016436 -0.018701 0.049812 -0.061924 0.079295
90 C 8 Z 0.000142 0.011118 0.015389 0.131182 0.019758
91 C 8 S -0.143795 0.162784 -0.134444 0.033433 -0.051377
92 C 8 X -0.007374 -0.020950 0.055236 0.015274 0.090107
93 C 8 Y 0.000032 -0.006337 0.022894 -0.031174 0.035751
94 C 8 Z -0.003471 -0.001903 0.008683 0.065667 0.013776
95 C 8 XX -0.007916 0.000999 0.006880 0.001451 0.006812
96 C 8 YY 0.003861 -0.003221 0.001997 -0.002758 0.002049
97 C 8 ZZ 0.001172 0.003483 -0.009743 0.001052 -0.010230
98 C 8 XY -0.007032 0.001672 0.003611 -0.002730 0.007953
99 C 8 XZ -0.000633 0.004877 -0.001577 0.004050 -0.006242
100 C 8 YZ 0.002970 -0.003013 0.005051 0.001898 0.002436
101 H 9 S -0.041713 0.061708 -0.080935 -0.047678 -0.084898
102 H 9 S -0.049756 0.075455 -0.105429 -0.065576 -0.119947
103 H 9 S -0.001001 0.009078 -0.019650 -0.017443 -0.046538
104 H 9 X -0.006868 0.006321 -0.006440 -0.007192 -0.002766
105 H 9 Y -0.000531 0.000038 0.002301 -0.003231 0.002989
106 H 9 Z -0.005331 0.007428 -0.010553 -0.002029 -0.009977
107 H 10 S -0.047722 0.062576 -0.050747 0.076618 -0.031384
108 H 10 S -0.056893 0.082039 -0.066300 0.105198 -0.042630
109 H 10 S 0.000026 0.010622 -0.015761 0.028328 -0.018421
110 H 10 X -0.003279 0.000529 0.003589 0.003772 0.007275
111 H 10 Y -0.005117 0.004948 -0.001469 0.005252 0.001393
112 H 10 Z 0.008021 -0.010043 0.007091 -0.008715 0.004767
11 12 13 14 15
-0.4440 -0.3860 -0.3562 -0.3219 -0.2554
A A A A A
1 C 1 S 0.012642 -0.008391 0.009017 -0.000055 0.000366
2 C 1 S 0.020573 -0.013421 0.014173 -0.000145 0.000690
3 C 1 X 0.071987 0.083440 0.009603 -0.080979 -0.026811
4 C 1 Y 0.043078 0.049864 -0.062429 0.104950 0.095489
5 C 1 Z 0.044209 0.040487 0.118438 0.040821 0.053460
6 C 1 S -0.056048 0.036403 -0.045589 0.000127 -0.000883
7 C 1 X 0.100713 0.115792 0.015368 -0.124260 -0.043120
8 C 1 Y 0.067209 0.074323 -0.093127 0.166445 0.149551
9 C 1 Z 0.064467 0.064645 0.175527 0.068077 0.080792
10 C 1 S -0.056511 0.074639 -0.054211 0.023365 -0.019836
11 C 1 X 0.042622 0.074996 0.024815 -0.103214 -0.037097
12 C 1 Y 0.021420 0.050704 -0.055601 0.151213 0.149452
13 C 1 Z 0.062076 0.037048 0.112935 0.036430 0.084393
14 C 1 XX -0.010531 0.003063 0.014120 0.012582 0.009321
15 C 1 YY 0.005725 -0.002401 -0.007019 0.000995 -0.021308
16 C 1 ZZ 0.008640 -0.001731 -0.010321 -0.013480 0.013018
17 C 1 XY -0.006430 -0.009084 -0.001372 0.002173 -0.015298
18 C 1 XZ 0.000365 0.025946 0.015788 -0.014189 -0.003860
19 C 1 YZ -0.010852 0.005448 0.012315 -0.005047 0.003732
20 H 2 S 0.050205 0.092163 0.080896 -0.037227 0.017958
21 H 2 S 0.072076 0.139552 0.125969 -0.057597 0.032905
22 H 2 S 0.025707 0.069758 0.070267 -0.029377 0.018329
23 H 2 X -0.003027 -0.003127 -0.007096 -0.003199 -0.003596
24 H 2 Y 0.003633 0.004111 -0.003431 0.008507 0.008067
25 H 2 Z -0.004763 -0.005443 -0.000813 0.006058 0.003735
26 C 3 S -0.012642 0.008343 0.009043 0.000055 0.000375
27 C 3 S -0.020575 0.013346 0.014216 0.000142 0.000704
28 C 3 X -0.075545 -0.083352 0.070270 0.071480 -0.016401
29 C 3 Y 0.056466 0.064410 0.055329 0.091515 -0.091706
30 C 3 Z 0.009654 0.002406 -0.100081 0.075832 -0.063405
31 C 3 S 0.056027 -0.036176 -0.045700 -0.000128 -0.000940
32 C 3 X -0.105633 -0.118508 0.105263 0.108223 -0.027972
33 C 3 Y 0.085949 0.094726 0.082393 0.145949 -0.143318
34 C 3 Z 0.016092 0.011175 -0.147806 0.121473 -0.097155
35 C 3 S 0.056482 -0.074351 -0.054499 -0.023410 -0.019553
36 C 3 X -0.060913 -0.074246 0.080238 0.100797 -0.021255
37 C 3 Y 0.030807 0.063753 0.046342 0.133222 -0.144290
38 C 3 Z 0.037789 0.002944 -0.088926 0.083331 -0.097826
39 C 3 XX 0.003232 -0.020961 0.018196 0.002037 0.010047
40 C 3 YY -0.002752 0.004187 -0.005825 -0.001435 -0.024561
41 C 3 ZZ -0.004337 0.017857 -0.015576 -0.000712 0.015532
42 C 3 XY -0.012697 -0.001617 -0.009251 -0.000114 0.005859
43 C 3 XZ 0.009531 0.011929 0.003095 -0.019386 0.002571
44 C 3 YZ 0.005423 -0.011728 0.011687 0.008846 0.008061
45 H 4 S -0.049959 -0.092402 0.080745 0.037265 0.017999
46 H 4 S -0.071736 -0.139924 0.125710 0.057672 0.032998
47 H 4 S -0.025572 -0.069932 0.070147 0.029407 0.018426
48 H 4 X 0.005334 0.005847 -0.006044 0.001609 -0.002912
49 H 4 Y 0.002909 0.003295 0.004597 0.008087 -0.007492
50 H 4 Z -0.002847 -0.003372 -0.002239 0.007162 -0.005228
51 C 5 S -0.003360 -0.006799 -0.002196 0.008109 0.004787
52 C 5 S -0.005538 -0.011136 -0.003683 0.013202 0.007820
53 C 5 X -0.018767 0.120748 -0.048894 0.018101 -0.047043
54 C 5 Y -0.061533 -0.017694 -0.030521 0.103027 -0.107270
55 C 5 Z 0.124803 -0.019072 0.078001 0.036148 -0.088507
56 C 5 S 0.015141 0.029819 0.009062 -0.035142 -0.022582
57 C 5 X -0.029575 0.171495 -0.071852 0.032989 -0.071367
58 C 5 Y -0.084021 -0.020350 -0.042992 0.155080 -0.167646
59 C 5 Z 0.177969 -0.029189 0.113595 0.062000 -0.134686
60 C 5 S 0.000699 0.010387 0.017178 -0.036799 -0.016365
61 C 5 X -0.013922 0.110904 -0.050162 0.031118 -0.065744
62 C 5 Y -0.046294 -0.014226 -0.039149 0.120255 -0.186198
63 C 5 Z 0.100219 -0.019941 0.085950 0.068540 -0.119810
64 C 5 XX 0.002645 -0.015026 0.021500 0.008649 -0.002880
65 C 5 YY -0.001892 0.001639 -0.005689 -0.013590 0.010774
66 C 5 ZZ -0.003174 0.010306 -0.017401 0.008682 -0.006500
67 C 5 XY -0.004848 0.004984 -0.008899 0.004142 -0.005579
68 C 5 XZ 0.008166 0.006715 0.000948 0.006937 -0.008110
69 C 5 YZ 0.001610 -0.009225 0.013313 0.001501 -0.000970
70 H 6 S -0.109789 0.049426 -0.091614 0.011984 0.004567
71 H 6 S -0.158849 0.075560 -0.138614 0.025023 0.012892
72 H 6 S -0.060620 0.036985 -0.078560 0.016356 0.012820
73 H 6 X 0.004674 0.005921 0.000230 0.000618 -0.004591
74 H 6 Y 0.005795 -0.004161 0.003323 0.006703 -0.010066
75 H 6 Z -0.009250 0.004421 -0.004210 0.005645 -0.006493
76 H 7 S 0.037612 -0.101281 0.072245 0.004073 -0.000910
77 H 7 S 0.054230 -0.150679 0.111538 0.004754 -0.000712
78 H 7 S 0.019831 -0.070074 0.068539 0.021393 0.019314
79 H 7 X 0.006424 -0.007252 0.004206 0.001536 -0.005252
80 H 7 Y -0.004516 0.001256 -0.004202 0.007403 -0.009687
81 H 7 Z 0.005151 0.004012 0.002955 0.004521 -0.005688
82 C 8 S 0.003347 0.006843 -0.002185 -0.008086 0.004827
83 C 8 S 0.005518 0.011207 -0.003666 -0.013168 0.007884
84 C 8 X -0.047630 -0.101584 -0.004456 -0.014402 -0.062028
85 C 8 Y -0.058813 0.002037 0.035264 0.105978 0.116995
86 C 8 Z 0.118115 -0.070101 -0.090612 0.028594 0.063358
87 C 8 S -0.015068 -0.030012 0.009012 0.035032 -0.022778
88 C 8 X -0.064801 -0.142546 -0.007299 -0.030059 -0.093464
89 C 8 Y -0.080689 0.007555 0.050047 0.160768 0.182333
90 C 8 Z 0.169850 -0.101299 -0.132341 0.047372 0.096682
91 C 8 S -0.000582 -0.010676 0.017111 0.036606 -0.016386
92 C 8 X -0.038722 -0.091944 -0.000632 -0.037095 -0.078821
93 C 8 Y -0.043979 0.003796 0.043671 0.126389 0.199169
94 C 8 Z 0.094512 -0.066536 -0.098005 0.052753 0.086372
95 C 8 XX -0.007839 0.005404 0.014672 -0.011403 -0.007041
96 C 8 YY 0.002938 -0.002057 -0.006617 0.011577 0.008619
97 C 8 ZZ 0.007348 -0.000277 -0.009666 -0.003937 -0.000209
98 C 8 XY -0.001771 -0.001650 -0.002643 0.009094 0.008644
99 C 8 XZ 0.001650 0.017118 0.019565 0.004647 0.007122
100 C 8 YZ -0.004089 0.007608 0.012964 0.000474 0.000860
101 H 9 S -0.037693 0.101132 0.072547 -0.004039 -0.000906
102 H 9 S -0.054344 0.150437 0.112015 -0.004701 -0.000751
103 H 9 S -0.019869 0.069930 0.068807 -0.021364 0.019282
104 H 9 X -0.008679 0.004883 0.005735 -0.002067 -0.005487
105 H 9 Y -0.003164 0.000170 0.003319 0.007729 0.010642
106 H 9 Z 0.001667 0.006797 -0.000674 0.003689 0.003220
107 H 10 S 0.109689 -0.049267 -0.091921 -0.012033 0.004607
108 H 10 S 0.158779 -0.075331 -0.139159 -0.025115 0.012958
109 H 10 S 0.060612 -0.036898 -0.078906 -0.016423 0.012868
110 H 10 X 0.000886 -0.007847 -0.002206 -0.001873 -0.005181
111 H 10 Y 0.006130 -0.002915 -0.003161 0.006922 0.010929
112 H 10 Z -0.010132 0.001235 0.003774 0.005061 0.004220
16 17 18 19 20
-0.0197 0.0588 0.0763 0.0858 0.0970
A A A A A
1 C 1 S -0.000129 0.012860 -0.014152 -0.015374 -0.009390
2 C 1 S -0.000683 0.022445 -0.026019 -0.027014 -0.017026
3 C 1 X 0.045303 -0.075141 -0.001180 0.022686 0.048844
4 C 1 Y -0.095551 0.097551 0.097742 -0.001321 -0.009736
5 C 1 Z -0.049107 0.018262 0.084663 0.034940 0.035447
6 C 1 S -0.006314 -0.049556 0.035016 0.055975 0.023413
7 C 1 X 0.072582 -0.087041 -0.013441 0.007248 0.054911
8 C 1 Y -0.141691 0.145317 0.143067 -0.008303 -0.003363
9 C 1 Z -0.075579 0.037861 0.098953 0.033111 0.025026
10 C 1 S 0.076104 -0.362304 0.692650 0.486358 0.438770
11 C 1 X 0.090092 -0.357148 -0.008280 0.108534 0.358900
12 C 1 Y -0.326963 0.342444 0.371529 0.010665 -0.053470
13 C 1 Z -0.092965 0.048775 0.458693 0.191727 0.217505
14 C 1 XX 0.007380 -0.006740 -0.026534 -0.017935 -0.015171
15 C 1 YY -0.028809 0.003056 -0.014810 0.001150 -0.002660
16 C 1 ZZ 0.014387 0.023796 -0.000130 -0.005511 -0.007579
17 C 1 XY -0.024655 -0.008185 0.005950 0.003753 -0.003519
18 C 1 XZ -0.002797 0.027128 -0.004213 -0.013289 -0.007977
19 C 1 YZ 0.006762 0.009832 0.006569 -0.002562 -0.005842
20 H 2 S 0.019178 0.028336 0.005829 -0.019538 -0.003375
21 H 2 S 0.021795 0.027888 0.025904 -0.016351 -0.000169
22 H 2 S 0.046483 0.646519 -0.676009 -0.694696 -0.774274
23 H 2 X 0.006396 0.007218 -0.018602 -0.017707 -0.009081
24 H 2 Y -0.012229 0.008454 0.013398 -0.000945 0.000543
25 H 2 Z -0.002508 0.021934 -0.003845 -0.007545 -0.015340
26 C 3 S 0.000117 0.012842 -0.014181 -0.015375 0.009423
27 C 3 S 0.000663 0.022413 -0.026066 -0.027016 0.017089
28 C 3 X -0.034781 -0.074793 0.019298 0.035607 -0.060352
29 C 3 Y -0.088498 -0.084199 -0.099369 -0.003822 0.000023
30 C 3 Z -0.067597 -0.052819 -0.080444 -0.021556 0.010464
31 C 3 S 0.006395 -0.049490 0.035183 0.055969 -0.023465
32 C 3 X -0.055174 -0.084779 0.007031 0.022308 -0.060108
33 C 3 Y -0.130433 -0.130010 -0.142477 0.005699 0.006957
34 C 3 Z -0.105076 -0.077449 -0.100421 -0.026334 -0.001287
35 C 3 S -0.076198 -0.361923 0.692622 0.486470 -0.440746
36 C 3 X -0.094116 -0.351668 0.129748 0.178936 -0.421855
37 C 3 Y -0.310754 -0.279386 -0.383006 -0.035987 0.016157
38 C 3 Z -0.135432 -0.212038 -0.429836 -0.125814 0.038780
39 C 3 XX -0.011289 0.018192 -0.026353 -0.024561 0.017089
40 C 3 YY 0.034357 0.001413 -0.013029 0.001334 0.004551
41 C 3 ZZ -0.016004 0.000479 -0.002064 0.000917 0.003900
42 C 3 XY -0.011245 0.001168 -0.005645 0.002745 -0.008483
43 C 3 XZ -0.001818 -0.027996 -0.009018 0.001861 -0.001095
44 C 3 YZ -0.014719 0.017449 0.004347 -0.004301 0.003914
45 H 4 S -0.019176 0.028300 0.005809 -0.019546 0.003274
46 H 4 S -0.021739 0.027783 0.025827 -0.016517 -0.000097
47 H 4 S -0.046441 0.645823 -0.675613 -0.696079 0.775975
48 H 4 X -0.006620 0.014488 -0.020367 -0.018806 0.014840
49 H 4 Y -0.011084 -0.010363 -0.009930 0.004191 -0.001560
50 H 4 Z -0.005517 -0.016919 -0.005168 -0.000869 -0.009837
51 C 5 S -0.004394 0.020340 -0.013902 0.030082 0.021982
52 C 5 S -0.007056 0.035155 -0.025348 0.053340 0.039988
53 C 5 X 0.059351 0.013043 0.001363 0.069075 -0.006977
54 C 5 Y 0.109273 0.058098 0.083619 -0.001125 -0.044440
55 C 5 Z 0.084867 0.063280 0.006064 -0.002519 0.069713
56 C 5 S 0.020479 -0.077571 0.039471 -0.103032 -0.058694
57 C 5 X 0.078957 0.020049 0.006532 0.057499 -0.005212
58 C 5 Y 0.159842 0.084241 0.100528 0.017622 -0.036448
59 C 5 Z 0.121445 0.074062 0.019307 -0.002072 0.056383
60 C 5 S 0.087485 -0.552057 0.470363 -0.963332 -1.027011
61 C 5 X 0.227497 0.080512 -0.079162 0.372436 -0.027127
62 C 5 Y 0.321222 0.213919 0.427283 -0.036004 -0.198355
63 C 5 Z 0.257292 0.303703 0.050659 -0.057214 0.355664
64 C 5 XX -0.004655 -0.005012 -0.011113 0.032121 0.007955
65 C 5 YY 0.014315 0.024965 0.003410 0.012066 0.017433
66 C 5 ZZ -0.010742 0.009170 -0.027745 0.010844 0.029999
67 C 5 XY -0.004095 -0.003435 -0.018871 -0.000599 0.006178
68 C 5 XZ -0.010443 -0.013669 -0.002317 -0.009675 -0.009427
69 C 5 YZ -0.000237 -0.009423 0.005160 0.004889 -0.007478
70 H 6 S -0.003648 0.017899 -0.015926 0.006142 0.012706
71 H 6 S -0.003965 0.011371 0.005032 -0.040263 -0.032192
72 H 6 S -0.051179 0.520542 -0.513408 0.269953 1.183229
73 H 6 X 0.005072 0.008674 -0.004732 0.004437 0.012187
74 H 6 Y 0.013012 0.015174 -0.000841 0.006270 0.012788
75 H 6 Z 0.010169 -0.006801 0.019027 -0.006159 -0.026309
76 H 7 S 0.000119 -0.003546 0.007945 0.018761 0.005692
77 H 7 S 0.003436 -0.007476 0.013266 -0.006121 0.009002
78 H 7 S 0.081078 0.079663 -0.307743 1.096254 0.189543
79 H 7 X 0.003981 0.001309 0.010219 -0.030404 -0.001472
80 H 7 Y 0.012240 0.007974 0.011784 0.004777 0.001215
81 H 7 Z 0.009919 0.009504 0.000088 0.008505 0.002243
82 C 8 S 0.004458 0.020325 -0.014006 0.030118 -0.021895
83 C 8 S 0.007160 0.035128 -0.025527 0.053403 -0.039827
84 C 8 X -0.071022 0.029323 -0.010290 0.060346 -0.031378
85 C 8 Y 0.120851 -0.061903 -0.082967 -0.010368 -0.042169
86 C 8 Z 0.054781 -0.053707 -0.007883 0.032129 0.064291
87 C 8 S -0.020767 -0.077529 0.039896 -0.103152 0.058515
88 C 8 X -0.095778 0.035849 -0.002774 0.047125 -0.025875
89 C 8 Y 0.175349 -0.089218 -0.101037 -0.026929 -0.034616
90 C 8 Z 0.081110 -0.061465 -0.018157 0.025952 0.052015
91 C 8 S -0.088283 -0.551859 0.472556 -0.965453 1.023467
92 C 8 X -0.259071 0.167391 -0.120751 0.311389 -0.162597
93 C 8 Y 0.364422 -0.236268 -0.410275 -0.024912 -0.185523
94 C 8 Z 0.145120 -0.247370 -0.095598 0.213778 0.325707
95 C 8 XX 0.011141 -0.008566 -0.011215 0.020671 -0.005397
96 C 8 YY -0.012445 0.022359 -0.002139 0.012700 -0.018267
97 C 8 ZZ 0.002391 0.015298 -0.022191 0.021725 -0.031414
98 C 8 XY -0.008398 0.013771 0.017074 -0.003923 -0.000366
99 C 8 XZ -0.009633 0.001215 0.011748 0.016027 0.005824
100 C 8 YZ -0.000712 -0.006858 0.012207 0.001562 0.009148
101 H 9 S -0.000024 -0.003640 0.007862 0.018753 -0.005685
102 H 9 S -0.003257 -0.007645 0.013060 -0.006107 -0.009122
103 H 9 S -0.080808 0.078952 -0.308977 1.096566 -0.185942
104 H 9 X -0.005776 0.003965 0.007118 -0.024034 0.000456
105 H 9 Y 0.013107 -0.008441 -0.013323 0.000067 0.001059
106 H 9 Z 0.007672 -0.008297 0.003906 -0.021021 0.002641
107 H 10 S 0.003750 0.017919 -0.016084 0.006171 -0.012762
108 H 10 S 0.004121 0.011462 0.004846 -0.040250 0.031732
109 H 10 S 0.051438 0.521100 -0.516274 0.271986 -1.181430
110 H 10 X -0.006715 0.002182 0.004252 0.000184 0.002798
111 H 10 Y 0.014051 -0.016129 0.000900 -0.006698 0.013542
112 H 10 Z 0.007438 0.009297 -0.019188 0.007248 -0.028358
21 22 23 24 25
0.1291 0.1454 0.1561 0.2683 0.2855
A A A A A
1 C 1 S 0.024251 -0.010684 -0.030471 0.031893 -0.024474
2 C 1 S 0.042238 -0.018718 -0.052928 0.057360 -0.040254
3 C 1 X -0.025742 0.026209 0.043886 0.020907 -0.067124
4 C 1 Y 0.004271 -0.024920 0.032454 -0.031153 -0.021995
5 C 1 Z -0.046117 0.034422 -0.026038 0.101027 -0.013014
6 C 1 S -0.092444 0.038607 0.121670 -0.064182 0.134720
7 C 1 X -0.000952 0.016672 0.038767 0.036810 -0.115626
8 C 1 Y 0.000449 -0.027670 0.040712 0.001152 -0.033697
9 C 1 Z -0.045277 0.010354 -0.052134 0.117221 0.003764
10 C 1 S -0.792991 0.699648 0.943979 -3.373316 2.410392
11 C 1 X -0.292152 0.211653 0.554309 0.692824 -1.220780
12 C 1 Y 0.073353 -0.163655 0.106735 -0.846557 -0.766303
13 C 1 Z -0.310145 0.457057 0.159504 1.982098 -0.002133
14 C 1 XX 0.014987 0.002301 0.003612 0.002269 -0.014017
15 C 1 YY 0.005522 -0.008882 -0.007150 0.019908 0.002792
16 C 1 ZZ 0.008540 -0.007646 -0.029703 0.043794 0.016893
17 C 1 XY 0.003172 -0.000047 -0.005949 -0.001215 -0.008681
18 C 1 XZ 0.014670 0.008504 0.018358 -0.007538 -0.000078
19 C 1 YZ 0.004141 0.000391 0.021687 -0.021896 -0.002165
20 H 2 S 0.023269 0.015838 0.006966 0.003815 -0.002936
21 H 2 S 0.029997 0.038270 -0.028926 -0.123535 -0.031346
22 H 2 S 1.169467 -0.838299 -0.969151 -0.937451 0.466213
23 H 2 X 0.017889 -0.010403 -0.000191 -0.009673 0.002725
24 H 2 Y 0.001321 -0.003384 0.005735 -0.005143 0.001221
25 H 2 Z 0.015411 -0.006131 -0.012756 0.004599 0.006759
26 C 3 S -0.024220 -0.010622 0.030497 -0.032012 -0.024258
27 C 3 S -0.042184 -0.018616 0.052971 -0.057561 -0.039880
28 C 3 X 0.043511 0.042313 -0.022112 -0.067949 -0.060941
29 C 3 Y -0.001772 0.018945 0.038283 -0.023084 0.033638
30 C 3 Z -0.029967 -0.018788 -0.041268 0.080506 -0.017249
31 C 3 S 0.092318 0.038292 -0.121837 0.064806 0.134016
32 C 3 X 0.020638 0.023918 -0.004771 -0.083944 -0.094330
33 C 3 Y -0.001323 0.024195 0.044592 0.012258 0.052478
34 C 3 Z -0.040103 -0.001271 -0.062299 0.089149 -0.053031
35 C 3 S 0.791474 0.698719 -0.945262 3.385335 2.391216
36 C 3 X 0.405144 0.412584 -0.542771 -1.620320 -0.946444
37 C 3 Y 0.012021 0.109393 0.203613 -0.637474 0.964471
38 C 3 Z -0.148113 -0.314424 -0.092491 1.447804 -0.509899
39 C 3 XX -0.021951 0.005679 -0.008081 -0.008681 -0.005351
40 C 3 YY -0.007114 -0.008459 0.006947 -0.017580 -0.000193
41 C 3 ZZ 0.000051 -0.011433 0.034349 -0.039737 0.011412
42 C 3 XY 0.007690 -0.002913 0.007452 -0.013542 0.010954
43 C 3 XZ 0.005874 -0.000707 -0.007288 0.016761 -0.013258
44 C 3 YZ -0.003643 0.000546 -0.022403 0.017537 0.003564
45 H 4 S -0.023323 0.015738 -0.007033 -0.003717 -0.003025
46 H 4 S -0.030243 0.037903 0.028807 0.123929 -0.032185
47 H 4 S -1.167761 -0.837868 0.970599 0.939085 0.462032
48 H 4 X -0.022269 -0.011288 0.006682 0.005691 0.005089
49 H 4 Y 0.004903 0.005336 0.005099 -0.006501 -0.001873
50 H 4 Z 0.006148 0.001099 -0.011152 0.008120 -0.005005
51 C 5 S 0.027508 0.007377 0.000706 0.002492 0.003591
52 C 5 S 0.049587 0.013504 0.002214 0.005964 0.014227
53 C 5 X 0.039685 -0.071302 0.077206 0.003705 -0.026827
54 C 5 Y -0.027643 -0.034455 -0.017350 0.012250 0.001737
55 C 5 Z -0.012995 0.066710 -0.055887 -0.015025 -0.025136
56 C 5 S -0.080526 -0.020407 0.013049 0.019892 0.137046
57 C 5 X 0.025817 -0.066484 0.074434 -0.018057 -0.001909
58 C 5 Y -0.032375 -0.032129 -0.036837 0.020964 -0.053518
59 C 5 Z -0.025079 0.049722 -0.066893 -0.000967 -0.006918
60 C 5 S -1.027578 -0.417746 -0.447418 -0.848848 -2.180048
61 C 5 X 0.166093 -0.689791 0.669913 -0.123858 -1.078796
62 C 5 Y -0.101306 -0.226154 0.054183 0.796164 1.303940
63 C 5 Z -0.019240 0.627619 -0.472462 -1.019754 -1.391594
64 C 5 XX 0.036051 0.002688 0.025773 -0.009148 0.045869
65 C 5 YY 0.013001 0.002647 -0.003849 0.020954 0.047897
66 C 5 ZZ 0.012422 0.011731 -0.006400 0.022761 0.049205
67 C 5 XY -0.010864 0.000776 -0.009886 0.002050 -0.018953
68 C 5 XZ -0.006210 0.000405 -0.005848 0.011479 0.021584
69 C 5 YZ 0.003637 -0.007068 0.013127 -0.011651 -0.007555
70 H 6 S 0.001908 -0.001286 -0.022156 0.025489 -0.032342
71 H 6 S -0.023917 0.004519 -0.048648 -0.120202 -0.488312
72 H 6 S 0.432686 1.450629 -0.934540 -0.709695 -0.315096
73 H 6 X -0.001276 0.004625 0.003257 -0.022439 -0.007501
74 H 6 Y 0.002813 0.009283 -0.015718 0.013705 0.010909
75 H 6 Z -0.009317 -0.020946 0.012235 -0.008725 -0.019116
76 H 7 S 0.028261 0.010210 0.025746 -0.058020 -0.002336
77 H 7 S -0.039555 0.010813 0.123640 -0.446573 -0.155774
78 H 7 S 1.102284 -0.927563 1.330899 0.768918 -0.002264
79 H 7 X -0.026337 0.014089 -0.016319 -0.014883 -0.008636
80 H 7 Y 0.010739 -0.001685 0.005545 0.007299 0.019598
81 H 7 Z 0.004599 -0.006083 0.005414 0.000245 -0.021705
82 C 8 S -0.027519 0.007313 -0.000743 -0.002469 0.003618
83 C 8 S -0.049602 0.013379 -0.002284 -0.005884 0.014282
84 C 8 X -0.034133 -0.028530 -0.046898 0.005089 -0.034938
85 C 8 Y -0.021024 0.043238 -0.006366 0.012069 0.003785
86 C 8 Z -0.029755 -0.089891 -0.084362 -0.014593 0.011025
87 C 8 S 0.080594 -0.020380 -0.012984 -0.019175 0.137022
88 C 8 X -0.017412 -0.031957 -0.042898 0.019862 0.004163
89 C 8 Y -0.028484 0.040866 -0.026386 0.017701 0.053632
90 C 8 Z -0.034760 -0.072814 -0.093969 0.007854 0.007207
91 C 8 S 1.027855 -0.412131 0.449801 0.838965 -2.183645
92 C 8 X -0.155484 -0.300387 -0.378053 0.676801 -1.779874
93 C 8 Y -0.072309 0.313821 0.146546 0.718368 -1.052974
94 C 8 Z -0.091403 -0.856186 -0.711507 -0.828937 0.736688
95 C 8 XX -0.029152 0.005219 -0.015918 -0.006011 0.066758
96 C 8 YY -0.010717 0.002347 0.005005 -0.019797 0.042243
97 C 8 ZZ -0.021565 0.009183 -0.004754 -0.007992 0.034069
98 C 8 XY -0.004398 0.002114 0.001576 -0.006989 0.017217
99 C 8 XZ -0.015912 -0.005443 -0.020671 0.022853 -0.013719
100 C 8 YZ -0.005016 -0.006231 -0.012422 0.007050 0.004377
101 H 9 S -0.028287 0.010086 -0.025770 0.057887 -0.002554
102 H 9 S 0.039471 0.010940 -0.123494 0.445195 -0.158396
103 H 9 S -1.100408 -0.931853 -1.328966 -0.768283 0.001915
104 H 9 X 0.023099 0.010212 0.013040 0.014191 -0.020459
105 H 9 Y 0.006356 -0.000449 0.002934 0.004597 -0.017029
106 H 9 Z 0.015947 0.011694 0.012139 0.007010 0.014962
107 H 10 S -0.001957 -0.001039 0.022290 -0.025697 -0.031995
108 H 10 S 0.023695 0.005014 0.048816 0.116759 -0.487241
109 H 10 S -0.434500 1.448734 0.929851 0.708193 -0.318016
110 H 10 X 0.005665 -0.006594 -0.010813 0.025826 -0.016953
111 H 10 Y 0.002212 -0.009078 -0.014412 0.009311 -0.008727
112 H 10 Z -0.007704 0.020422 0.008921 0.002527 0.013370
26 27 28 29 30
0.3292 0.3426 0.3528 0.4053 0.4056
A A A A A
1 C 1 S 0.008251 0.007965 0.015032 0.021510 0.018885
2 C 1 S 0.008373 0.011997 0.023561 0.029711 0.021165
3 C 1 X -0.011894 0.041411 -0.018890 0.034481 0.035289
4 C 1 Y -0.056021 0.030808 -0.007165 0.084526 -0.031205
5 C 1 Z 0.058303 0.036962 0.036503 0.012726 -0.010895
6 C 1 S -0.165655 -0.073707 -0.092194 -0.211228 -0.313900
7 C 1 X 0.056979 0.091830 -0.187077 0.020255 0.152436
8 C 1 Y -0.114643 0.001961 -0.093436 0.280606 -0.020255
9 C 1 Z 0.095199 0.158486 0.146999 0.105347 -0.079090
10 C 1 S 1.749356 -0.694183 -0.808020 -0.761057 0.952300
11 C 1 X -1.456082 0.813007 0.799245 1.127307 -0.496757
12 C 1 Y -0.747894 0.657075 0.614310 0.271589 -0.405685
13 C 1 Z 0.668161 0.102558 -0.339343 -0.491408 0.360447
14 C 1 XX -0.051321 0.010251 0.021648 -0.004740 -0.076861
15 C 1 YY -0.012480 0.002512 -0.013857 -0.025689 -0.031100
16 C 1 ZZ -0.021935 -0.019311 -0.035023 -0.060976 -0.054838
17 C 1 XY -0.008594 0.016460 -0.003869 -0.004973 -0.029405
18 C 1 XZ -0.013280 -0.043499 0.010607 -0.011742 0.024742
19 C 1 YZ -0.023033 0.027488 0.017367 0.008014 0.009935
20 H 2 S -0.033381 -0.081670 0.037548 0.011339 0.031489
21 H 2 S -0.320060 -0.802751 0.278367 -0.026077 0.039767
22 H 2 S 0.220217 0.081374 -0.348640 -0.218894 -0.209998
23 H 2 X -0.002216 0.019208 0.014191 -0.009075 -0.008172
24 H 2 Y -0.012593 0.013940 0.018965 -0.008587 -0.021725
25 H 2 Z 0.013116 0.001494 -0.025794 0.007401 0.012139
26 C 3 S -0.008315 0.008045 0.015037 -0.017870 0.022268
27 C 3 S -0.008462 0.012112 0.023595 -0.025531 0.025873
28 C 3 X -0.024127 0.047623 0.000279 -0.016039 0.035059
29 C 3 Y -0.055113 -0.038346 0.008529 0.092542 0.008993
30 C 3 Z 0.055673 -0.016928 -0.040630 0.004414 0.026127
31 C 3 S 0.166201 -0.074522 -0.091646 0.153208 -0.345853
32 C 3 X -0.110486 0.150068 -0.086605 0.001471 0.105544
33 C 3 Y -0.100236 -0.022777 0.117036 0.279053 -0.052792
34 C 3 Z 0.056908 -0.103347 -0.209949 0.119591 0.119252
35 C 3 S -1.746280 -0.687341 -0.817669 0.916645 0.804876
36 C 3 X 0.872135 0.650330 0.460793 -0.764909 -0.079536
37 C 3 Y -0.952593 -0.783720 -0.731145 0.513052 0.382686
38 C 3 Z 1.204011 0.231274 0.636003 -0.998632 -0.352034
39 C 3 XX 0.048312 -0.032406 0.015997 0.014727 -0.052008
40 C 3 YY 0.017805 0.008655 -0.012618 0.018816 -0.043811
41 C 3 ZZ 0.019924 0.016892 -0.030239 0.028127 -0.080602
42 C 3 XY -0.025229 -0.021657 -0.010913 0.005382 0.025779
43 C 3 XZ 0.007187 0.041614 0.021662 -0.036947 -0.013890
44 C 3 YZ 0.015638 0.010029 0.014623 0.000327 0.027884
45 H 4 S 0.032996 -0.081687 0.037782 -0.005591 0.032736
46 H 4 S 0.317241 -0.802947 0.281099 0.033351 0.031224
47 H 4 S -0.218174 0.081624 -0.351229 0.178208 -0.243671
48 H 4 X -0.005836 0.015289 -0.001928 0.003642 0.001131
49 H 4 Y -0.012240 -0.016928 -0.020058 -0.005663 0.023692
50 H 4 Z 0.012193 0.006406 0.028692 0.007779 -0.015341
51 C 5 S -0.001662 -0.017587 -0.013295 0.015740 0.007620
52 C 5 S -0.001603 -0.030253 -0.019955 0.032242 0.003176
53 C 5 X 0.006204 0.012165 0.016751 0.032155 -0.065951
54 C 5 Y -0.065645 -0.031270 -0.024181 0.047482 0.037857
55 C 5 Z -0.001436 0.005735 0.038303 0.038071 -0.057485
56 C 5 S 0.023606 0.056509 0.091256 0.071232 -0.286914
57 C 5 X -0.065928 0.008727 0.009291 0.179191 -0.242472
58 C 5 Y -0.201877 -0.060045 -0.080605 0.097932 0.114516
59 C 5 Z 0.014496 -0.076151 0.114529 0.209476 -0.171226
60 C 5 S 1.350662 1.402811 1.281067 -2.259344 0.813891
61 C 5 X 1.159619 0.411817 -0.270759 -0.766688 -0.234909
62 C 5 Y -0.913933 -0.065339 -0.005008 0.391940 0.045474
63 C 5 Z 0.902609 0.272302 0.298966 -0.537386 0.162525
64 C 5 XX -0.019146 -0.003669 0.007952 0.042736 -0.056902
65 C 5 YY -0.004412 0.009036 0.019908 0.011615 -0.039642
66 C 5 ZZ 0.021765 -0.004966 0.018624 0.027713 -0.042472
67 C 5 XY 0.005219 0.001343 0.009067 -0.012541 0.017050
68 C 5 XZ -0.019794 -0.009271 -0.012073 0.022271 0.012920
69 C 5 YZ -0.011218 0.030044 -0.003137 -0.024465 0.006205
70 H 6 S 0.072696 -0.055802 0.025765 0.036562 -0.031797
71 H 6 S 0.748558 -0.669522 0.086780 0.559471 -0.403163
72 H 6 S -0.144220 0.429443 0.036431 -0.213588 -0.040982
73 H 6 X -0.010721 0.013985 -0.027659 0.000184 -0.010099
74 H 6 Y -0.014595 0.006011 0.019848 -0.005752 0.001381
75 H 6 Z 0.009947 -0.022716 -0.006799 0.016760 -0.002645
76 H 7 S -0.001058 0.010696 -0.063591 0.041566 -0.069135
77 H 7 S 0.147181 -0.097466 -0.807606 0.533776 -0.791088
78 H 7 S 0.714099 -0.070700 0.174994 -0.342319 -0.005162
79 H 7 X 0.003070 -0.002894 -0.032293 0.008162 -0.012270
80 H 7 Y -0.012095 0.012047 0.000535 -0.005169 -0.011355
81 H 7 Z 0.020075 -0.009608 0.020066 -0.004315 0.011905
82 C 8 S 0.001599 -0.017593 -0.013264 -0.014203 0.010203
83 C 8 S 0.001512 -0.030263 -0.019902 -0.031247 0.008692
84 C 8 X -0.015962 0.018534 0.035419 -0.052080 -0.081706
85 C 8 Y -0.063538 0.028810 0.019219 0.048518 -0.032944
86 C 8 Z -0.006320 0.001549 -0.026319 0.025598 0.017427
87 C 8 S -0.023225 0.056472 0.091186 -0.120083 -0.269491
88 C 8 X 0.017877 -0.015507 0.071565 -0.283196 -0.262300
89 C 8 Y -0.208974 0.061686 0.072411 0.120877 -0.087832
90 C 8 Z 0.034509 0.074615 -0.095957 0.120157 0.023605
91 C 8 S -1.354842 1.406320 1.272963 2.364973 0.401693
92 C 8 X -1.571973 0.500380 -0.118622 0.934470 -0.318048
93 C 8 Y -0.673203 -0.011247 0.035848 0.232601 -0.054000
94 C 8 Z 0.276756 -0.065558 -0.385253 -0.177630 -0.223425
95 C 8 XX 0.024202 -0.013946 0.000552 -0.067960 -0.038822
96 C 8 YY 0.004309 0.010867 0.021829 -0.013504 -0.032838
97 C 8 ZZ -0.026592 0.003295 0.024218 -0.023638 -0.050641
98 C 8 XY -0.004487 -0.010413 -0.002979 -0.015437 -0.012875
99 C 8 XZ 0.008398 0.010145 0.001219 0.006135 -0.016489
100 C 8 YZ 0.012677 0.025457 -0.007183 0.015507 -0.001267
101 H 9 S 0.001412 0.010747 -0.063587 -0.053148 -0.060894
102 H 9 S -0.144209 -0.096372 -0.808898 -0.665143 -0.687345
103 H 9 S -0.715810 -0.067579 0.172274 0.335943 -0.065673
104 H 9 X -0.013438 -0.008701 -0.020090 -0.006825 -0.002735
105 H 9 Y -0.010688 -0.010928 0.004046 -0.001519 0.013286
106 H 9 Z 0.016457 0.006856 -0.032013 -0.010252 -0.014048
107 H 10 S -0.073141 -0.055601 0.025585 -0.041664 -0.024999
108 H 10 S -0.753720 -0.666071 0.084887 -0.621203 -0.299192
109 H 10 S 0.147911 0.430494 0.034799 0.204912 -0.076237
110 H 10 X 0.002770 0.001563 -0.030736 -0.010055 -0.008716
111 H 10 Y -0.015715 -0.007163 -0.014678 -0.004708 0.001398
112 H 10 Z 0.013146 0.026077 -0.006626 0.014047 -0.004673
31 32 33 34 35
0.4188 0.4445 0.4611 0.4766 0.5312
A A A A A
1 C 1 S -0.036044 0.020633 -0.002141 -0.003555 -0.012702
2 C 1 S -0.067251 0.033566 -0.013730 -0.015875 -0.018121
3 C 1 X 0.063687 0.094282 -0.034053 -0.004981 0.065986
4 C 1 Y 0.061950 -0.030479 -0.024907 -0.086527 -0.100744
5 C 1 Z -0.080003 -0.053836 0.064895 0.040455 -0.014121
6 C 1 S 0.004360 -0.093213 -0.222500 -0.215567 0.117383
7 C 1 X 0.223109 0.155968 -0.038443 0.114260 0.206730
8 C 1 Y 0.144075 -0.251886 0.013756 -0.311733 -0.390034
9 C 1 Z -0.066783 -0.143449 0.254594 0.138984 -0.068053
10 C 1 S 2.236674 -1.914022 1.830945 2.065125 0.354002
11 C 1 X 0.310013 2.144984 -0.381253 -0.522795 -0.702634
12 C 1 Y 0.607295 1.492087 -0.535925 -0.007406 0.870007
13 C 1 Z -1.222156 -0.888677 0.143677 0.438038 -0.408011
14 C 1 XX -0.019610 0.003388 -0.068423 -0.104177 0.017866
15 C 1 YY -0.012801 0.005460 -0.053916 -0.018769 -0.014199
16 C 1 ZZ -0.061640 -0.015392 -0.045112 -0.041420 0.047311
17 C 1 XY -0.038276 0.044170 -0.053102 -0.005943 -0.010969
18 C 1 XZ 0.017295 0.003232 0.015744 0.028651 -0.026856
19 C 1 YZ 0.028138 0.021883 0.013167 0.036861 0.006916
20 H 2 S -0.070673 0.018887 -0.015885 -0.031370 -0.031231
21 H 2 S -0.825394 0.123829 -0.431922 -0.645066 0.005579
22 H 2 S 0.593830 -0.443501 0.043444 0.201722 0.363988
23 H 2 X 0.013919 -0.007360 0.013506 0.010741 -0.011567
24 H 2 Y -0.008269 0.012522 -0.010317 0.013948 0.010503
25 H 2 Z 0.016384 -0.006914 0.000516 0.015566 -0.024176
26 C 3 S 0.036091 -0.020647 -0.002284 -0.003534 0.012703
27 C 3 S 0.067308 -0.033552 -0.013944 -0.015831 0.018123
28 C 3 X -0.011243 -0.065173 0.001820 0.027609 -0.069216
29 C 3 Y 0.068546 -0.016421 0.027713 0.084464 -0.088852
30 C 3 Z -0.097189 -0.090417 -0.072537 -0.034964 -0.045369
31 C 3 S -0.005099 0.094064 -0.221455 -0.215504 -0.117459
32 C 3 X -0.144242 -0.118076 0.073519 0.213329 -0.218976
33 C 3 Y 0.176122 -0.227521 -0.017639 0.282905 -0.352797
34 C 3 Z -0.150816 -0.205789 -0.247013 -0.062902 -0.166506
35 C 3 S -2.234098 1.910625 1.839349 2.062646 -0.352720
36 C 3 X 0.355971 -1.262187 -0.191831 -0.269372 0.945449
37 C 3 Y 0.605926 1.793387 0.594134 0.071838 0.725848
38 C 3 Z -1.213278 -1.674363 -0.281995 -0.613365 -0.028232
39 C 3 XX 0.009467 0.012173 -0.041008 -0.073886 -0.006521
40 C 3 YY 0.021833 -0.019163 -0.068447 -0.020104 0.016150
41 C 3 ZZ 0.062367 0.014129 -0.057674 -0.070259 -0.060650
42 C 3 XY -0.020611 0.045944 0.040073 0.001311 -0.002459
43 C 3 XZ -0.016449 -0.004805 -0.012603 -0.039522 -0.004957
44 C 3 YZ -0.042021 -0.000698 0.037755 0.045304 -0.006973
45 H 4 S 0.070846 -0.018900 -0.015907 -0.031236 0.031264
46 H 4 S 0.827018 -0.123081 -0.431375 -0.643132 -0.005402
47 H 4 S -0.594581 0.443363 0.045059 0.200336 -0.364511
48 H 4 X -0.020852 0.011621 0.013962 0.013921 0.022547
49 H 4 Y -0.005106 0.010768 0.007895 -0.016154 0.007481
50 H 4 Z 0.008279 -0.002537 0.005818 -0.009834 -0.016268
51 C 5 S -0.024181 0.016410 0.032009 0.024542 0.008536
52 C 5 S -0.033772 0.034154 0.049479 0.039852 0.011757
53 C 5 X 0.018468 -0.052889 -0.049833 0.001404 0.039517
54 C 5 Y -0.040861 -0.026725 -0.069929 0.093530 0.085325
55 C 5 Z 0.023279 -0.046231 -0.077549 0.033697 0.088063
56 C 5 S 0.244220 0.071908 -0.209425 -0.131174 -0.097558
57 C 5 X 0.058634 -0.070686 -0.107594 0.120050 0.116286
58 C 5 Y -0.127240 -0.257472 -0.337319 0.270014 0.301521
59 C 5 Z 0.054662 -0.100238 -0.220992 0.215562 0.358950
60 C 5 S 0.005387 -3.407853 -1.293886 -1.251592 0.337484
61 C 5 X -0.970098 -1.377925 -0.593939 -1.013747 -0.428441
62 C 5 Y 0.238350 1.513138 0.639257 0.095076 -0.734002
63 C 5 Z 0.369468 -0.663880 0.294477 -0.421610 -0.384389
64 C 5 XX 0.062746 0.025263 -0.012935 -0.004017 -0.026212
65 C 5 YY 0.022273 0.065403 -0.009428 -0.027226 -0.012230
66 C 5 ZZ 0.029542 0.007106 -0.046589 0.009730 -0.003341
67 C 5 XY -0.013852 -0.036117 -0.027404 -0.026641 0.002309
68 C 5 XZ -0.016388 0.018609 0.017270 0.040970 -0.009540
69 C 5 YZ 0.001038 -0.032592 -0.013952 -0.003838 -0.004036
70 H 6 S -0.024158 0.014795 0.041065 0.026042 0.021330
71 H 6 S 0.013774 0.378218 0.639770 0.432652 0.225663
72 H 6 S 0.352257 -0.284263 -0.186915 -0.190219 -0.259470
73 H 6 X -0.017588 -0.009224 -0.010111 -0.016401 0.004906
74 H 6 Y 0.002541 0.000925 -0.013456 -0.009341 -0.002597
75 H 6 Z 0.001679 0.017662 0.016847 0.009293 0.003231
76 H 7 S -0.026546 0.014670 0.027973 0.007147 -0.004637
77 H 7 S -0.595452 0.339984 0.153836 0.065219 -0.178696
78 H 7 S -0.336525 -0.871356 -0.304899 -0.431241 0.151853
79 H 7 X -0.024463 0.019374 -0.002305 0.012576 -0.005012
80 H 7 Y 0.006589 -0.014185 -0.010490 -0.008018 0.008021
81 H 7 Z 0.002776 -0.003332 0.001192 0.013688 0.014740
82 C 8 S 0.024216 -0.016545 0.031989 0.024586 -0.008505
83 C 8 S 0.033800 -0.034347 0.049378 0.039925 -0.011714
84 C 8 X -0.033519 0.062701 -0.065790 0.000125 -0.058870
85 C 8 Y -0.036466 -0.037605 0.080109 -0.093691 0.093889
86 C 8 Z 0.011326 -0.019848 0.050631 -0.033317 0.065616
87 C 8 S -0.245184 -0.070776 -0.210578 -0.131258 0.097249
88 C 8 X -0.097674 0.063937 -0.134560 0.154577 -0.207870
89 C 8 Y -0.113983 -0.271538 0.357505 -0.294496 0.329920
90 C 8 Z 0.018530 -0.070328 0.164958 -0.151893 0.284787
91 C 8 S -0.006045 3.408867 -1.274383 -1.258160 -0.338543
92 C 8 X 0.737822 1.760164 -0.496135 -1.102069 0.421671
93 C 8 Y 0.087066 1.238484 -0.537095 0.089751 -0.807996
94 C 8 Z 0.762070 0.059992 -0.546074 -0.066416 -0.190928
95 C 8 XX -0.048038 -0.048475 0.000617 0.032626 0.027965
96 C 8 YY -0.019445 -0.051846 -0.018459 -0.033907 0.012302
97 C 8 ZZ -0.047579 0.002998 -0.051987 -0.020138 0.001327
98 C 8 XY -0.005969 -0.050300 0.028219 0.015143 -0.002959
99 C 8 XZ -0.026319 0.003298 0.005771 -0.028890 0.005279
100 C 8 YZ -0.001488 0.010273 0.000274 0.012880 0.004285
101 H 9 S 0.026326 -0.014792 0.027859 0.007227 0.004663
102 H 9 S 0.593670 -0.340509 0.151978 0.064511 0.178745
103 H 9 S 0.336565 0.871202 -0.300715 -0.434290 -0.153623
104 H 9 X 0.021618 -0.018111 0.000216 0.018344 -0.000605
105 H 9 Y 0.002586 -0.010829 0.010591 0.005171 0.007669
106 H 9 Z 0.013298 -0.011938 -0.001714 -0.006532 0.015715
107 H 10 S 0.024046 -0.015000 0.040969 0.026002 -0.021397
108 H 10 S -0.013827 -0.378951 0.636286 0.432763 -0.224891
109 H 10 S -0.352174 0.285809 -0.187075 -0.191145 0.261491
110 H 10 X 0.015308 0.000673 0.000641 -0.008928 -0.006088
111 H 10 Y -0.000376 0.000143 0.014150 0.011562 -0.001612
112 H 10 Z 0.009174 0.019843 -0.018768 -0.015085 0.000479
36 37 38 39 40
0.5496 0.5719 0.5997 0.6301 0.6337
A A A A A
1 C 1 S 0.006430 0.007999 -0.005921 0.043205 0.034121
2 C 1 S 0.009923 0.006978 -0.011970 0.050491 0.043816
3 C 1 X 0.041960 -0.030058 0.019157 -0.115282 -0.055076
4 C 1 Y -0.119471 -0.017143 0.025558 0.010493 -0.012921
5 C 1 Z -0.091161 -0.052697 0.039242 -0.079675 -0.080607
6 C 1 S -0.028239 -0.163920 -0.002603 -0.734566 -0.490484
7 C 1 X 0.164992 0.042535 0.060823 -0.451988 -0.255994
8 C 1 Y -0.461666 -0.043883 0.061488 0.026357 -0.048064
9 C 1 Z -0.314989 -0.316881 0.126825 -0.263063 -0.247501
10 C 1 S -0.100492 -0.690131 0.057979 1.435961 1.748859
11 C 1 X -0.219370 -2.748268 -0.417270 0.871541 2.711938
12 C 1 Y 1.325007 -1.492910 -0.136959 0.056604 0.885719
13 C 1 Z 0.664756 2.275199 -0.661110 0.447114 -0.137949
14 C 1 XX 0.010427 -0.039833 0.007522 -0.155868 -0.049938
15 C 1 YY -0.013639 -0.074103 -0.014541 -0.121685 -0.080141
16 C 1 ZZ -0.008598 -0.001635 -0.025297 -0.121024 -0.101495
17 C 1 XY 0.019442 -0.013924 0.015089 -0.023134 -0.021829
18 C 1 XZ -0.011212 -0.000266 -0.005035 0.043137 0.028169
19 C 1 YZ 0.007627 0.061674 0.036690 0.014689 -0.023493
20 H 2 S 0.017377 0.018781 -0.023006 0.031758 0.037165
21 H 2 S 0.075376 0.536361 -0.027244 0.158339 -0.378601
22 H 2 S -0.072337 -0.485226 0.334565 -1.281275 -1.159939
23 H 2 X 0.001787 -0.034002 -0.029673 0.028898 0.051456
24 H 2 Y 0.001763 0.015242 0.000679 0.012461 -0.034448
25 H 2 Z 0.017308 0.004476 -0.006348 0.010320 0.039839
26 C 3 S 0.006421 -0.008065 -0.006004 0.043044 -0.034339
27 C 3 S 0.009929 -0.007080 -0.012118 0.050285 -0.044063
28 C 3 X 0.017435 0.046754 0.029106 -0.137898 0.082385
29 C 3 Y 0.114072 -0.024681 -0.030023 0.011922 -0.024961
30 C 3 Z 0.104509 -0.035555 -0.027662 0.020871 -0.049111
31 C 3 S -0.027937 0.164483 -0.002263 -0.732381 0.494479
32 C 3 X 0.085832 0.092922 0.097230 -0.516815 0.329095
33 C 3 Y 0.438815 -0.050776 -0.076217 0.059254 -0.099377
34 C 3 Z 0.371048 -0.307309 -0.088278 0.038601 -0.113291
35 C 3 S -0.092871 0.687793 0.052901 1.431952 -1.759618
36 C 3 X -0.121699 1.193317 -0.640594 0.941677 -2.199598
37 C 3 Y -1.301743 -1.836450 0.242615 -0.212700 1.319768
38 C 3 Z -0.728848 3.190005 0.400693 -0.030022 -1.267124
39 C 3 XX -0.007098 0.037971 -0.011181 -0.115465 0.033751
40 C 3 YY -0.006792 0.073070 -0.007539 -0.127414 0.087507
41 C 3 ZZ 0.002397 0.004773 -0.013817 -0.154638 0.112457
42 C 3 XY -0.022476 0.021326 -0.031353 0.014476 -0.020584
43 C 3 XZ 0.014176 0.007733 0.020920 -0.037287 -0.004912
44 C 3 YZ -0.005049 -0.060561 0.023764 0.031443 0.011039
45 H 4 S 0.017373 -0.018971 -0.022911 0.031573 -0.037298
46 H 4 S 0.073622 -0.537512 -0.023577 0.160743 0.379662
47 H 4 S -0.070654 0.487605 0.332287 -1.274358 1.166886
48 H 4 X 0.008981 0.030509 -0.029296 0.027592 -0.068821
49 H 4 Y -0.002552 0.009534 0.004427 -0.017597 -0.023665
50 H 4 Z -0.014852 0.019400 -0.007351 0.002875 0.012194
51 C 5 S -0.005863 -0.022782 -0.009849 0.015029 -0.029684
52 C 5 S -0.007566 -0.031150 -0.011863 0.017946 -0.036067
53 C 5 X -0.024768 0.101987 -0.142970 0.002140 -0.047446
54 C 5 Y -0.093727 -0.008965 -0.026400 0.003940 0.076506
55 C 5 Z -0.020433 -0.035793 0.127001 0.014124 -0.016322
56 C 5 S 0.090444 0.285604 0.174428 -0.213160 0.462405
57 C 5 X -0.111154 0.392283 -0.514605 -0.027836 -0.142829
58 C 5 Y -0.307687 -0.012026 -0.069585 0.015484 0.310890
59 C 5 Z -0.054005 -0.154508 0.428243 0.089511 -0.103703
60 C 5 S 0.063701 2.121199 -0.846290 0.539582 -3.050994
61 C 5 X 0.424659 0.630852 1.271568 0.356805 -0.417488
62 C 5 Y 0.686913 -0.657970 0.247803 -0.098614 -0.278619
63 C 5 Z 0.252826 0.165327 -1.221819 -0.299363 0.307746
64 C 5 XX 0.000809 0.069265 -0.008981 -0.054670 0.083401
65 C 5 YY -0.014130 0.033023 0.037134 -0.043371 0.064880
66 C 5 ZZ 0.054962 0.026058 0.058231 -0.015312 0.088329
67 C 5 XY -0.003291 0.016397 0.013718 -0.012032 -0.049347
68 C 5 XZ -0.000562 0.000459 0.003835 0.008741 0.004859
69 C 5 YZ 0.010567 0.003444 -0.006386 -0.006746 0.031135
70 H 6 S 0.012055 -0.025893 0.047613 -0.004980 -0.011626
71 H 6 S 0.046724 -0.514034 0.185377 -0.121381 0.309527
72 H 6 S -0.212805 0.634992 -1.064241 -0.188910 0.524280
73 H 6 X 0.000996 -0.000867 0.000098 0.024776 -0.033116
74 H 6 Y -0.012120 0.008216 0.021147 -0.018606 -0.021840
75 H 6 Z -0.012948 -0.011172 -0.030935 -0.006187 0.014568
76 H 7 S 0.000484 0.032260 -0.036052 0.033334 -0.029462
77 H 7 S 0.022121 0.464589 -0.066937 0.321020 -0.347661
78 H 7 S 0.213300 -0.388744 1.263518 0.047365 0.633335
79 H 7 X 0.003951 -0.006257 0.042231 0.000832 0.016806
80 H 7 Y 0.007814 -0.005716 -0.011671 0.022855 0.024843
81 H 7 Z 0.003204 -0.014008 -0.005090 -0.024359 0.003575
82 C 8 S -0.005766 0.022808 -0.009884 0.015177 0.029706
83 C 8 S -0.007451 0.031175 -0.011946 0.018126 0.036091
84 C 8 X -0.015444 -0.076273 -0.066418 0.007679 0.062082
85 C 8 Y 0.097396 0.006751 0.045437 -0.004468 0.066775
86 C 8 Z 0.011058 -0.077816 -0.175139 -0.011851 0.009114
87 C 8 S 0.088960 -0.285965 0.174236 -0.215490 -0.463085
88 C 8 X -0.071751 -0.282516 -0.256193 0.012742 0.224228
89 C 8 Y 0.324154 0.047072 0.139106 -0.012631 0.278285
90 C 8 Z 0.011430 -0.312615 -0.604760 -0.093463 -0.018281
91 C 8 S 0.055998 -2.119928 -0.828028 0.556426 3.053301
92 C 8 X 0.368927 -0.738924 0.557526 0.203493 0.187601
93 C 8 Y -0.758842 -0.535114 -0.408775 0.048440 -0.332947
94 C 8 Z -0.073289 -0.141571 1.642152 0.428317 0.446379
95 C 8 XX 0.009471 -0.056041 0.004737 -0.037605 -0.095914
96 C 8 YY -0.014178 -0.038900 0.039308 -0.047689 -0.053489
97 C 8 ZZ 0.045554 -0.033599 0.042053 -0.029222 -0.087542
98 C 8 XY -0.005523 0.021390 -0.002106 0.013274 -0.024517
99 C 8 XZ -0.022457 -0.017668 -0.034428 -0.022604 -0.004054
100 C 8 YZ 0.012376 0.007041 -0.006235 0.002011 -0.048591
101 H 9 S 0.000358 -0.032353 -0.035836 0.033502 0.029359
102 H 9 S 0.019143 -0.464699 -0.065571 0.321907 0.347003
103 H 9 S 0.215309 0.393040 1.260159 0.043999 -0.636098
104 H 9 X 0.003576 0.010805 0.037020 -0.013840 -0.012163
105 H 9 Y -0.008516 -0.007223 0.004750 -0.021554 0.027598
106 H 9 Z -0.001561 -0.010062 0.023326 0.021378 -0.003272
107 H 10 S 0.012110 0.026066 0.047608 -0.004961 0.011618
108 H 10 S 0.049426 0.513216 0.182582 -0.122471 -0.310655
109 H 10 S -0.214176 -0.639900 -1.062232 -0.190478 -0.522424
110 H 10 X -0.002568 0.006963 -0.016912 0.022459 0.019151
111 H 10 Y 0.012356 0.007354 -0.019800 0.014287 -0.026689
112 H 10 Z 0.012459 -0.009034 0.027301 0.017140 0.026657
41 42 43 44 45
0.6609 0.6707 0.6829 0.7434 0.7788
A A A A A
1 C 1 S -0.012746 0.003919 0.015761 -0.022096 0.049547
2 C 1 S -0.021496 0.008084 0.025018 -0.028951 0.055758
3 C 1 X -0.078473 0.054760 -0.003471 0.025641 -0.065557
4 C 1 Y 0.049982 0.033957 -0.051550 0.054828 -0.039234
5 C 1 Z -0.160901 -0.002573 0.057643 -0.060414 0.068279
6 C 1 S 0.099216 0.045453 -0.220602 0.356032 -1.106186
7 C 1 X -0.230407 0.171191 -0.101607 0.048435 -0.094206
8 C 1 Y 0.109512 0.102507 -0.090622 0.166678 -0.115025
9 C 1 Z -0.448901 -0.020568 0.112049 -0.142633 0.213723
10 C 1 S -0.910865 -0.643302 1.982463 0.525456 7.932442
11 C 1 X 0.430251 -0.181321 1.872597 -2.163035 -1.884462
12 C 1 Y -0.796561 0.002068 1.052426 0.790455 1.778329
13 C 1 Z 1.906483 -0.285234 -1.322442 -3.060577 -4.466596
14 C 1 XX 0.012151 0.047435 -0.014656 0.081807 -0.190534
15 C 1 YY -0.010518 -0.000727 -0.001408 0.060086 -0.230797
16 C 1 ZZ 0.001450 -0.005151 -0.041849 0.005759 -0.127176
17 C 1 XY -0.026690 0.030877 -0.029206 -0.010975 -0.029983
18 C 1 XZ 0.018815 -0.032768 0.044319 -0.045126 -0.090132
19 C 1 YZ 0.043874 -0.011474 -0.074009 -0.024820 -0.017482
20 H 2 S 0.029122 -0.007749 -0.004801 0.011408 0.044011
21 H 2 S 0.051559 0.149177 -0.547619 1.446661 0.878683
22 H 2 S -1.108653 0.323501 -0.191157 0.987910 0.598997
23 H 2 X 0.040511 -0.014338 0.017552 -0.030642 -0.009833
24 H 2 Y 0.008894 -0.000818 -0.056365 -0.007308 -0.000196
25 H 2 Z 0.019756 -0.012674 0.023591 -0.073081 0.018550
26 C 3 S 0.012678 0.004099 -0.015756 0.022158 -0.047734
27 C 3 S 0.021349 0.008348 -0.025021 0.029031 -0.053258
28 C 3 X 0.147407 0.042985 -0.030547 0.012819 0.023548
29 C 3 Y 0.030448 -0.042252 -0.048967 0.056015 -0.051551
30 C 3 Z -0.109172 0.023798 0.051447 -0.063344 0.091510
31 C 3 S -0.099903 0.043174 0.220219 -0.357101 1.078141
32 C 3 X 0.416690 0.129212 0.026471 0.047453 -0.024680
33 C 3 Y 0.053790 -0.128587 -0.101324 0.167101 -0.136358
34 C 3 Z -0.301250 0.086419 0.141637 -0.142987 0.242358
35 C 3 S 0.917248 -0.624686 -1.981358 -0.523360 -7.692727
36 C 3 X -1.343798 -0.307779 -0.909493 3.376074 3.916928
37 C 3 Y -0.639505 0.033881 1.297536 0.297335 1.348025
38 C 3 Z 1.498704 0.193906 -1.963667 -1.783995 -3.237357
39 C 3 XX -0.023570 0.007378 -0.027014 -0.042852 0.226338
40 C 3 YY 0.014232 0.008081 0.014463 -0.055422 0.235865
41 C 3 ZZ 0.005520 0.025312 0.070183 -0.049930 0.074699
42 C 3 XY 0.002343 -0.025788 -0.054078 -0.022014 -0.037288
43 C 3 XZ -0.002349 0.038521 0.021305 -0.059325 -0.024345
44 C 3 YZ -0.050841 -0.032275 0.048067 0.027424 0.012297
45 H 4 S -0.029058 -0.007966 0.004797 -0.011473 -0.044246
46 H 4 S -0.052092 0.152020 0.548096 -1.447035 -0.913188
47 H 4 S 1.107353 0.335874 0.191408 -0.988002 -0.618958
48 H 4 X -0.042893 -0.018589 -0.035236 0.057646 0.002872
49 H 4 Y 0.016320 0.003878 -0.051691 -0.015377 -0.002588
50 H 4 Z 0.000423 0.005240 0.011423 -0.052760 0.020390
51 C 5 S 0.030406 0.049438 0.041392 0.000991 0.000283
52 C 5 S 0.033590 0.056306 0.051353 0.002963 0.002051
53 C 5 X -0.014728 0.072971 0.123976 -0.013326 -0.001848
54 C 5 Y -0.079511 -0.085800 0.003604 0.009259 -0.034184
55 C 5 Z 0.115691 0.099373 -0.074052 -0.031328 0.021316
56 C 5 S -0.549401 -0.897785 -0.661224 0.056185 -0.060037
57 C 5 X -0.044578 0.226629 0.392616 0.009585 0.018671
58 C 5 Y -0.207573 -0.250235 0.047308 0.047087 -0.209851
59 C 5 Z 0.303425 0.296848 -0.284680 -0.090168 0.234645
60 C 5 S 1.548024 2.697046 0.346723 0.383845 2.805046
61 C 5 X 0.419927 -0.164426 -1.662477 -2.253224 -1.214656
62 C 5 Y 0.380837 0.442037 0.163205 -0.969911 -0.511813
63 C 5 Z -0.723702 -0.674853 0.904456 2.465008 1.195210
64 C 5 XX -0.081294 -0.166242 -0.102668 0.065454 0.037532
65 C 5 YY -0.116878 -0.169903 -0.128285 -0.039064 -0.066143
66 C 5 ZZ -0.111599 -0.153712 -0.107328 0.011210 0.030877
67 C 5 XY 0.020261 0.029228 -0.026905 -0.040156 0.017048
68 C 5 XZ -0.025949 -0.043262 -0.031712 0.021853 0.001181
69 C 5 YZ 0.028783 0.017450 0.043293 0.052508 -0.044679
70 H 6 S 0.050783 0.027786 0.002006 0.019925 -0.019622
71 H 6 S 0.214060 -0.054676 0.162389 1.165203 0.214123
72 H 6 S -1.046913 -1.097550 0.396408 0.968742 -0.044243
73 H 6 X 0.001903 0.034136 0.011638 -0.046677 0.013620
74 H 6 Y 0.026209 0.008298 -0.020437 -0.041952 -0.027541
75 H 6 Z -0.040409 -0.036661 0.018444 0.033661 0.002378
76 H 7 S 0.002135 0.025165 0.051701 -0.004542 -0.023657
77 H 7 S -0.092109 0.057047 -0.096434 -1.138934 -0.825152
78 H 7 S -0.018777 -0.675041 -1.539874 -0.598236 -0.589884
79 H 7 X 0.000115 -0.012814 -0.061438 -0.041251 -0.037822
80 H 7 Y -0.028466 -0.004904 0.027065 0.012756 -0.007616
81 H 7 Z 0.031675 0.031468 0.020779 0.030552 -0.014714
82 C 8 S -0.030900 0.049000 -0.041410 -0.000939 -0.002144
83 C 8 S -0.034132 0.055801 -0.051372 -0.002910 -0.004622
84 C 8 X -0.052104 0.121536 -0.077139 0.027252 -0.008172
85 C 8 Y -0.076925 0.067545 0.021450 0.005857 -0.030804
86 C 8 Z 0.107722 -0.053271 -0.120286 -0.022278 0.017410
87 C 8 S 0.558918 -0.890321 0.661582 -0.057440 0.088329
88 C 8 X -0.131778 0.369980 -0.216387 0.039884 -0.139820
89 C 8 Y -0.201656 0.194375 0.101447 0.045478 -0.188261
90 C 8 Z 0.284634 -0.155820 -0.424820 -0.084984 0.191846
91 C 8 S -1.579992 2.683647 -0.349408 -0.382847 -3.001338
92 C 8 X 0.014376 -0.512267 1.106836 0.758185 0.356190
93 C 8 Y 0.418910 -0.372345 -0.083871 -1.237753 -0.673244
94 C 8 Z -0.817996 0.504318 1.542914 3.157302 1.509316
95 C 8 XX 0.116187 -0.200769 0.123988 -0.070625 -0.032915
96 C 8 YY 0.110222 -0.159520 0.132841 0.043779 0.065988
97 C 8 ZZ 0.088534 -0.125395 0.081697 -0.011530 -0.023684
98 C 8 XY 0.032946 -0.028079 -0.003014 0.009148 0.012483
99 C 8 XZ -0.031173 0.019553 -0.029951 -0.021618 0.008102
100 C 8 YZ -0.010824 -0.002298 -0.044255 -0.060045 0.052180
101 H 9 S -0.002467 0.025106 -0.051736 0.004522 0.022636
102 H 9 S 0.092683 0.055256 0.096724 1.137856 0.800670
103 H 9 S 0.029718 -0.674795 1.540286 0.595662 0.564266
104 H 9 X -0.018451 0.002776 0.049987 0.025302 0.039163
105 H 9 Y -0.026870 0.005495 0.017147 0.007399 -0.012345
106 H 9 Z 0.027766 -0.033421 0.046438 0.045941 0.001567
107 H 10 S -0.050970 0.027211 -0.001972 -0.019827 0.019676
108 H 10 S -0.212512 -0.056213 -0.163049 -1.162178 -0.171455
109 H 10 S 1.054290 -1.081789 -0.395736 -0.968444 0.062015
110 H 10 X 0.020095 0.012983 -0.021773 0.019887 -0.015665
111 H 10 Y 0.024699 -0.012135 -0.017557 -0.048202 -0.023558
112 H 10 Z -0.036798 0.047187 0.010708 0.048625 -0.007001
46 47 48 49 50
0.7829 0.8340 0.8769 1.0651 1.0703
A A A A A
1 C 1 S 0.038018 -0.037815 -0.033253 -0.005249 0.008934
2 C 1 S 0.052382 -0.054532 -0.040925 -0.007484 0.013182
3 C 1 X 0.081715 -0.175108 -0.069120 -0.013920 0.018831
4 C 1 Y 0.088969 -0.073829 -0.024621 -0.020383 -0.018895
5 C 1 Z -0.039191 0.050409 -0.018989 0.008590 -0.004886
6 C 1 S -0.588810 0.595649 0.655038 0.105943 -0.190813
7 C 1 X 0.263805 -0.468797 -0.245006 0.013538 0.060638
8 C 1 Y 0.298219 -0.231458 0.088566 -0.057768 -0.079807
9 C 1 Z -0.194920 0.176630 -0.374152 0.023263 0.047102
10 C 1 S 4.981581 -3.656778 -0.872289 -1.067935 0.339681
11 C 1 X -1.097393 3.662331 2.027857 -0.568076 -0.431897
12 C 1 Y -1.774598 1.843529 0.041809 -0.207588 0.217217
13 C 1 Z 2.028736 -1.586122 2.657145 0.376081 -0.399251
14 C 1 XX -0.013959 -0.009583 0.138086 0.049251 0.040819
15 C 1 YY -0.115409 0.098757 0.073752 0.091902 -0.000966
16 C 1 ZZ -0.114516 0.136569 0.129863 -0.099161 -0.108707
17 C 1 XY 0.078930 -0.023442 -0.056363 -0.131163 -0.049713
18 C 1 XZ -0.026549 -0.006563 0.017450 0.008235 0.012369
19 C 1 YZ 0.006795 0.031804 -0.064335 -0.123312 -0.066800
20 H 2 S -0.004666 -0.009741 -0.051128 0.015861 0.003131
21 H 2 S -0.706456 0.060815 -1.031807 0.179208 0.139658
22 H 2 S -0.399758 -0.183271 -0.900866 0.116487 0.147267
23 H 2 X 0.040896 -0.049267 0.010565 0.001563 0.020619
24 H 2 Y 0.017447 -0.013111 -0.033354 -0.112733 -0.010569
25 H 2 Z 0.030769 0.033474 0.024155 -0.012244 -0.026025
26 C 3 S 0.040448 0.037551 -0.033274 0.005154 0.008883
27 C 3 S 0.055148 0.054185 -0.040991 0.007348 0.013093
28 C 3 X 0.040083 0.120440 -0.065530 0.004924 0.017489
29 C 3 Y -0.098026 -0.099418 0.036941 -0.022038 0.015707
30 C 3 Z 0.063605 0.118262 -0.012665 0.013029 0.013428
31 C 3 S -0.642663 -0.591070 0.654672 -0.104111 -0.189961
32 C 3 X 0.102352 0.298222 -0.394182 -0.033384 0.087088
33 C 3 Y -0.325780 -0.297895 -0.030639 -0.054156 0.066902
34 C 3 Z 0.268803 0.353024 0.225028 0.014161 -0.012888
35 C 3 S 5.368833 3.629744 -0.866489 1.072569 0.340001
36 C 3 X 0.003423 -2.238052 2.935758 0.318296 -0.595712
37 C 3 Y 1.801566 2.356373 -0.493530 -0.283973 -0.132575
38 C 3 Z -2.093274 -2.941137 -1.493903 0.567285 0.173931
39 C 3 XX -0.085326 -0.017788 0.168581 -0.076366 0.041093
40 C 3 YY -0.101547 -0.090517 0.055386 -0.045615 -0.019184
41 C 3 ZZ -0.083484 -0.115333 0.117358 0.080741 -0.090651
42 C 3 XY -0.082457 -0.024241 0.061244 -0.172329 0.064838
43 C 3 XZ 0.054850 0.054051 -0.009881 -0.059088 0.057140
44 C 3 YZ -0.040102 -0.047746 -0.034247 0.056802 -0.044509
45 H 4 S -0.002522 0.009705 -0.050989 -0.016326 0.003186
46 H 4 S -0.661988 -0.060355 -1.028156 -0.184512 0.142547
47 H 4 S -0.366673 0.182912 -0.898060 -0.121321 0.149062
48 H 4 X 0.046517 0.026719 0.025309 -0.014762 0.009114
49 H 4 Y -0.025363 -0.019649 0.030271 -0.110439 0.008536
50 H 4 Z -0.011203 0.051088 -0.015916 -0.015817 0.033809
51 C 5 S -0.041254 -0.046349 0.020698 -0.007375 -0.002921
52 C 5 S -0.056475 -0.064425 0.024081 -0.013218 -0.003861
53 C 5 X 0.078654 0.100875 -0.061884 0.007833 0.012838
54 C 5 Y -0.063705 -0.092521 0.020784 -0.040571 -0.005449
55 C 5 Z 0.065604 0.066720 0.017093 0.034319 0.010666
56 C 5 S 0.643271 0.715616 -0.410382 0.096528 0.061749
57 C 5 X 0.208834 0.269191 -0.195550 -0.004697 0.017582
58 C 5 Y -0.163318 -0.250212 0.077064 -0.111778 -0.018353
59 C 5 Z 0.160775 0.161200 -0.009424 0.104965 0.041770
60 C 5 S -4.458194 -5.777242 2.528537 0.209779 -0.451447
61 C 5 X -2.698106 -2.204478 -1.381942 0.265813 0.325643
62 C 5 Y 0.773460 1.626312 -1.026216 0.294217 0.303083
63 C 5 Z 0.179899 -0.810609 2.528589 -0.535148 -0.590508
64 C 5 XX 0.100092 0.095809 -0.014445 -0.080111 0.150917
65 C 5 YY 0.092822 0.122291 -0.016953 -0.127855 0.126952
66 C 5 ZZ 0.076532 0.079680 -0.193422 0.208181 -0.255340
67 C 5 XY 0.047782 0.073631 -0.033469 -0.238259 0.219134
68 C 5 XZ -0.037248 -0.074625 0.020833 -0.053425 0.040020
69 C 5 YZ 0.049355 0.053286 -0.016968 0.160293 -0.167601
70 H 6 S 0.001820 -0.004076 0.008781 -0.038169 -0.015294
71 H 6 S 0.826129 0.393477 0.940658 -0.116945 -0.171798
72 H 6 S 0.368797 0.048340 0.575270 -0.270144 -0.210342
73 H 6 X 0.009948 0.041925 -0.025046 -0.059396 0.111992
74 H 6 Y -0.034258 -0.017718 0.049173 -0.211832 0.225167
75 H 6 Z 0.051752 0.050387 0.048795 -0.135363 0.164022
76 H 7 S -0.021097 -0.011991 -0.013713 0.031014 0.020581
77 H 7 S -0.444625 0.008058 -1.079253 0.179385 0.228792
78 H 7 S -0.479256 -0.444741 -0.630663 -0.090581 0.107725
79 H 7 X -0.002156 0.015574 -0.057862 0.069801 -0.071521
80 H 7 Y -0.037702 -0.035729 -0.003995 0.193675 -0.167234
81 H 7 Z 0.031496 0.037357 -0.012087 0.066312 -0.166386
82 C 8 S -0.040990 0.046586 0.020524 0.007400 -0.002940
83 C 8 S -0.056028 0.064743 0.023850 0.013231 -0.003870
84 C 8 X 0.108645 -0.134456 -0.050394 -0.028697 0.016882
85 C 8 Y 0.048312 -0.071953 -0.010440 -0.037395 0.002852
86 C 8 Z -0.023195 0.012603 -0.043183 0.025721 -0.003654
87 C 8 S 0.636939 -0.719647 -0.407558 -0.097365 0.062336
88 C 8 X 0.287547 -0.352206 -0.188554 -0.060466 0.036845
89 C 8 Y 0.127904 -0.195651 -0.041840 -0.107481 0.013400
90 C 8 Z -0.056281 0.018122 -0.079473 0.092193 -0.028743
91 C 8 S -4.290799 5.803926 2.520327 -0.205567 -0.459589
92 C 8 X -2.447988 2.587067 0.036894 0.042766 -0.024800
93 C 8 Y -0.280996 1.206364 1.140496 0.318954 -0.329174
94 C 8 Z -1.436279 0.290654 -2.835999 -0.600741 0.652988
95 C 8 XX 0.053739 -0.018388 -0.023625 0.020752 0.065651
96 C 8 YY 0.105669 -0.145656 -0.027737 0.184556 0.178739
97 C 8 ZZ 0.108760 -0.135504 -0.172111 -0.206229 -0.221457
98 C 8 XY -0.058214 0.071617 0.036589 -0.123557 -0.116411
99 C 8 XZ 0.034024 -0.052066 0.069112 0.051194 0.112279
100 C 8 YZ 0.015061 -0.006940 -0.004892 -0.244682 -0.254528
101 H 9 S -0.022148 0.012082 -0.013740 -0.031295 0.020315
102 H 9 S -0.482761 -0.009056 -1.079047 -0.184232 0.226144
103 H 9 S -0.506534 0.446160 -0.634794 0.086711 0.105612
104 H 9 X 0.016196 -0.036281 -0.055149 -0.057359 -0.107503
105 H 9 Y 0.036472 -0.031180 0.013399 0.204578 0.184722
106 H 9 Z -0.027875 0.025745 -0.014445 0.036162 0.125260
107 H 10 S 0.000818 0.004078 0.008538 0.038264 -0.015011
108 H 10 S 0.832166 -0.394754 0.938628 0.122234 -0.169451
109 H 10 S 0.365338 -0.048548 0.573190 0.273491 -0.207522
110 H 10 X 0.037237 -0.061992 -0.009461 0.075224 0.132269
111 H 10 Y 0.031370 -0.008748 -0.045282 -0.224050 -0.247554
112 H 10 Z -0.040338 0.026414 -0.056117 -0.104411 -0.107844
51 52 53 54 55
1.1260 1.1265 1.2164 1.3529 1.4030
A A A A A
1 C 1 S -0.007153 0.009531 -0.004813 -0.003133 0.002425
2 C 1 S -0.011329 0.012386 -0.005097 -0.003438 0.007427
3 C 1 X -0.022473 -0.003616 0.016348 -0.037342 -0.020250
4 C 1 Y 0.024460 0.024944 0.020599 -0.012212 -0.015246
5 C 1 Z 0.004893 0.004524 0.034349 -0.000708 0.042524
6 C 1 S 0.177238 -0.274394 0.162061 0.057927 -0.061327
7 C 1 X -0.063022 0.003787 -0.066192 0.100792 -0.009338
8 C 1 Y 0.089171 0.060887 -0.011595 0.096093 -0.018169
9 C 1 Z -0.019156 0.042125 0.005902 -0.104588 0.088784
10 C 1 S -0.662569 2.473927 -1.370305 -0.542499 1.773154
11 C 1 X 0.426336 -0.997005 2.644629 -0.469439 0.641272
12 C 1 Y 0.052313 0.147912 0.219541 -0.262692 0.821991
13 C 1 Z 0.090494 -1.095289 0.606367 -0.384904 -1.409126
14 C 1 XX -0.232980 -0.156569 0.071578 0.060032 0.025940
15 C 1 YY 0.169366 0.029093 -0.353685 0.174973 -0.134384
16 C 1 ZZ 0.111484 0.026159 0.355956 -0.193703 0.151789
17 C 1 XY 0.201783 0.239879 -0.001060 0.004418 0.009330
18 C 1 XZ 0.056402 0.093717 -0.072385 -0.260456 0.202850
19 C 1 YZ 0.126146 0.095739 0.204210 0.300876 -0.035545
20 H 2 S 0.001287 0.006366 -0.022286 -0.018618 0.081395
21 H 2 S 0.017300 0.186480 -0.765864 0.599991 -0.412443
22 H 2 S -0.084664 0.254904 -0.476476 0.119118 0.226953
23 H 2 X -0.105449 -0.074537 -0.012733 0.064269 -0.059130
24 H 2 Y 0.243392 0.221758 0.170362 0.034117 -0.064900
25 H 2 Z 0.127818 0.099326 0.003502 -0.007419 0.052033
26 C 3 S -0.008346 -0.008547 0.004780 -0.003091 -0.002471
27 C 3 S -0.012863 -0.010843 0.005035 -0.003370 -0.007465
28 C 3 X -0.020958 0.008159 -0.025962 -0.031238 -0.003049
29 C 3 Y -0.017202 0.026597 0.024287 0.018340 -0.016526
30 C 3 Z -0.014159 0.008513 0.024613 -0.015224 0.046302
31 C 3 S 0.211741 0.249516 -0.161588 0.056994 0.062097
32 C 3 X -0.079835 -0.001446 0.053558 0.027996 -0.032596
33 C 3 Y -0.067657 0.071337 -0.022601 -0.107630 -0.017096
34 C 3 Z -0.008513 0.040600 0.034068 0.133986 0.084334
35 C 3 S -0.977336 -2.364223 1.375167 -0.531364 -1.769419
36 C 3 X 0.587733 1.321662 -2.564955 -0.544324 0.180930
37 C 3 Y -0.137760 -0.044338 0.683831 0.352793 0.867086
38 C 3 Z 0.036327 -0.559685 -0.598372 0.154841 -1.518337
39 C 3 XX -0.168187 0.151733 -0.039904 -0.196707 -0.181549
40 C 3 YY 0.208198 -0.128646 0.328723 0.189609 0.127354
41 C 3 ZZ 0.020777 0.071433 -0.362666 0.048158 0.011558
42 C 3 XY -0.129384 0.240134 0.163379 -0.076510 0.046602
43 C 3 XZ -0.169715 0.175266 0.059551 0.312736 0.187577
44 C 3 YZ 0.064251 -0.020294 -0.164879 0.225314 0.012096
45 H 4 S 0.000471 -0.006577 0.022125 -0.018302 -0.080791
46 H 4 S -0.007960 -0.188926 0.764365 0.599325 0.410931
47 H 4 S -0.117289 -0.243064 0.475190 0.120953 -0.226264
48 H 4 X -0.069723 0.069824 0.037832 0.047620 0.019059
49 H 4 Y -0.197725 0.238555 0.165209 -0.044009 -0.072883
50 H 4 Z -0.151351 0.151705 0.014826 0.032627 0.070586
51 C 5 S 0.004443 0.004271 0.004705 0.002547 -0.002625
52 C 5 S 0.005378 0.006818 0.007529 0.001782 -0.008732
53 C 5 X -0.015001 0.002207 0.002714 0.027531 -0.018049
54 C 5 Y -0.019136 0.022947 -0.012205 -0.008305 -0.040877
55 C 5 Z -0.014318 0.005529 -0.030491 -0.001112 0.044995
56 C 5 S -0.103611 -0.086091 -0.052808 -0.038348 0.017935
57 C 5 X -0.004586 0.057939 -0.035313 0.019453 -0.039923
58 C 5 Y -0.070044 0.036921 0.018940 0.017561 0.019302
59 C 5 Z -0.036200 0.047417 -0.138178 -0.030137 0.006244
60 C 5 S 0.996117 1.372235 -2.329325 -0.592299 -0.709285
61 C 5 X -0.049650 -0.302887 -0.096161 0.598402 -0.966224
62 C 5 Y -0.247055 -0.532930 0.648167 -0.299238 -0.481674
63 C 5 Z 0.594724 0.706429 -0.372477 -0.065376 1.160210
64 C 5 XX 0.100782 -0.147502 -0.016448 -0.275797 0.185010
65 C 5 YY -0.200201 0.189048 -0.149597 0.273225 0.048288
66 C 5 ZZ 0.061327 -0.055479 0.142876 -0.055410 -0.294769
67 C 5 XY 0.117138 -0.164165 0.040200 -0.009441 -0.092538
68 C 5 XZ 0.166586 -0.152622 0.148549 0.302024 0.159591
69 C 5 YZ 0.024519 0.028149 0.083585 0.130306 0.274135
70 H 6 S 0.002157 0.009047 0.014737 -0.026095 -0.082165
71 H 6 S 0.134459 0.128892 0.062710 0.273095 1.108568
72 H 6 S 0.134976 0.192995 -0.023755 -0.029230 0.264501
73 H 6 X -0.017268 -0.002628 -0.132955 -0.147152 0.209697
74 H 6 Y -0.033854 -0.007310 -0.144280 0.120174 0.024603
75 H 6 Z -0.025481 -0.004835 -0.129504 0.003426 -0.002016
76 H 7 S -0.002170 -0.010318 0.002832 -0.058388 0.040433
77 H 7 S -0.167199 -0.284858 0.287984 0.727512 -0.543573
78 H 7 S -0.132436 -0.184461 -0.006606 0.073433 -0.116063
79 H 7 X -0.060701 0.088064 0.008312 -0.027879 -0.026209
80 H 7 Y -0.177823 0.199580 0.030944 0.052354 0.233973
81 H 7 Z -0.086897 0.168036 0.037809 -0.050977 -0.317454
82 C 8 S 0.003850 -0.004812 -0.004698 0.002551 0.002661
83 C 8 S 0.004455 -0.007466 -0.007524 0.001776 0.008770
84 C 8 X -0.016270 0.001686 0.008699 0.025220 -0.010355
85 C 8 Y 0.024782 0.020048 -0.012646 0.003632 -0.041540
86 C 8 Z 0.007803 0.003841 -0.029083 0.013047 0.046805
87 C 8 S -0.091357 0.098723 0.052622 -0.038504 -0.018646
88 C 8 X -0.016934 -0.064116 0.094429 0.001054 0.036490
89 C 8 Y 0.076737 0.037797 0.007462 -0.019887 0.013087
90 C 8 Z 0.036243 0.014471 -0.108233 0.035014 0.023420
91 C 8 S 0.801954 -1.491295 2.327922 -0.586337 0.701240
92 C 8 X 0.234703 -0.161181 0.352421 0.553383 0.269262
93 C 8 Y 0.154869 -0.571161 0.608399 0.200519 -0.589596
94 C 8 Z -0.448336 0.805880 -0.270849 0.323687 1.442422
95 C 8 XX 0.186080 0.159764 -0.087908 -0.031504 -0.186799
96 C 8 YY -0.170447 -0.111113 0.126476 0.266791 -0.044403
97 C 8 ZZ -0.051465 -0.030070 -0.015551 -0.293395 0.291996
98 C 8 XY -0.209907 -0.178098 0.112953 0.021239 0.071976
99 C 8 XZ -0.104720 -0.062741 0.156102 -0.259743 -0.167239
100 C 8 YZ -0.032853 -0.087308 -0.078452 0.194087 -0.277401
101 H 9 S -0.000949 0.010341 -0.002917 -0.058142 -0.041431
102 H 9 S -0.128878 0.303030 -0.288874 0.724550 0.547178
103 H 9 S -0.107815 0.198831 0.005435 0.073333 0.113939
104 H 9 X -0.076876 -0.107561 -0.018497 -0.055898 0.199760
105 H 9 Y 0.216886 0.189651 0.034088 -0.045812 0.212389
106 H 9 Z 0.074629 0.111350 0.031559 0.032640 -0.265030
107 H 10 S 0.001150 -0.009066 -0.014716 -0.026298 0.082496
108 H 10 S 0.117071 -0.143225 -0.062328 0.275923 -1.105419
109 H 10 S 0.109785 -0.206823 0.024235 -0.027694 -0.262033
110 H 10 X -0.020675 0.004679 0.149835 -0.147921 -0.180391
111 H 10 Y 0.035551 -0.011762 -0.169676 -0.093817 0.060389
112 H 10 Z 0.015900 -0.005390 -0.064321 -0.070810 -0.092444
56 57 58 59 60
1.4090 1.4704 1.4839 1.5354 1.5431
A A A A A
1 C 1 S 0.008194 0.010364 0.000467 -0.016198 0.007809
2 C 1 S 0.008833 0.016880 -0.002971 -0.023698 0.004861
3 C 1 X -0.013814 0.043187 -0.028727 0.067571 -0.041081
4 C 1 Y 0.008154 -0.011860 -0.059694 0.057526 0.060313
5 C 1 Z -0.033048 0.029640 -0.025635 -0.077369 0.019859
6 C 1 S -0.149664 -0.051055 -0.086474 0.368124 -0.242253
7 C 1 X -0.099404 0.078753 -0.026107 -0.147891 0.031109
8 C 1 Y -0.108218 0.019757 -0.064741 0.017150 0.016878
9 C 1 Z 0.120210 0.016534 0.057149 -0.139174 0.061549
10 C 1 S -0.495435 -1.669184 -0.289094 -1.122494 -0.576630
11 C 1 X -0.193551 0.610222 -0.081586 0.952740 -0.055868
12 C 1 Y 0.202413 -0.258462 -0.256668 0.370255 0.650981
13 C 1 Z -0.906836 0.701307 -0.883746 -0.285829 -0.333322
14 C 1 XX -0.302369 0.092723 -0.019034 -0.154198 0.087411
15 C 1 YY 0.115779 -0.071877 -0.199752 0.165398 -0.112217
16 C 1 ZZ 0.065939 -0.074384 0.137010 0.128229 -0.181920
17 C 1 XY 0.019513 0.062755 0.137753 -0.195634 0.122995
18 C 1 XZ -0.392529 0.023404 -0.116577 -0.332067 -0.092080
19 C 1 YZ -0.057256 0.112930 0.119280 0.067983 -0.263468
20 H 2 S -0.126779 0.031312 -0.020033 -0.156104 -0.062202
21 H 2 S 0.920165 -0.223019 0.280744 0.534268 0.247828
22 H 2 S 0.045829 -0.221412 0.104963 -0.233153 -0.009964
23 H 2 X -0.033389 -0.043257 -0.179281 -0.146655 0.032884
24 H 2 Y -0.127507 0.032885 0.137160 0.012845 -0.202091
25 H 2 Z 0.107251 -0.017015 0.167547 0.185387 -0.087573
26 C 3 S 0.008199 -0.010380 0.000264 0.016177 0.007881
27 C 3 S 0.008831 -0.016834 -0.003291 0.023686 0.004956
28 C 3 X -0.027981 -0.052729 -0.027423 -0.016645 -0.037805
29 C 3 Y -0.004435 -0.004188 0.064315 0.065765 -0.052898
30 C 3 Z 0.023517 0.007259 0.013202 -0.096735 -0.038451
31 C 3 S -0.149676 0.052541 -0.084702 -0.368007 -0.243690
32 C 3 X -0.017542 -0.073325 0.010735 0.194943 0.052202
33 C 3 Y 0.118479 0.032154 0.066506 -0.013318 -0.024392
34 C 3 Z -0.146836 -0.017480 -0.060297 -0.060090 -0.042406
35 C 3 S -0.505364 1.669864 -0.266324 1.125867 -0.577838
36 C 3 X -0.600067 -0.882662 -0.426588 -0.660302 -0.305658
37 C 3 Y -0.124270 -0.130969 0.300028 0.519210 -0.610688
38 C 3 Z 0.710760 0.344477 0.772015 -0.655627 0.238467
39 C 3 XX -0.480870 -0.039987 -0.123289 0.272003 -0.028070
40 C 3 YY 0.102046 0.043753 -0.148150 -0.102417 -0.089660
41 C 3 ZZ 0.257933 0.051270 0.190945 -0.308585 -0.089853
42 C 3 XY 0.122312 0.133899 -0.188927 -0.228887 -0.016641
43 C 3 XZ 0.066534 -0.067474 -0.000411 -0.106264 0.127687
44 C 3 YZ -0.078553 -0.063539 0.029996 -0.122837 -0.318117
45 H 4 S -0.127119 -0.031052 -0.020848 0.156578 -0.061881
46 H 4 S 0.922002 0.219839 0.285003 -0.534356 0.246559
47 H 4 S 0.044573 0.220073 0.107969 0.234732 -0.009815
48 H 4 X 0.038669 0.053280 -0.107956 0.051087 0.025047
49 H 4 Y 0.127059 0.026067 -0.111195 -0.007115 0.196388
50 H 4 Z -0.105492 0.008762 -0.233931 0.229926 0.102265
51 C 5 S -0.000915 0.010626 0.006258 0.007285 -0.001560
52 C 5 S 0.001676 0.023868 0.009163 0.008462 -0.009550
53 C 5 X -0.029758 -0.058353 0.002008 -0.002582 0.065166
54 C 5 Y 0.010608 0.052725 -0.016305 -0.032948 -0.008596
55 C 5 Z 0.005554 -0.044468 -0.043167 -0.003902 0.042436
56 C 5 S 0.053472 -0.083921 -0.130172 -0.167704 -0.099235
57 C 5 X -0.085068 -0.034177 -0.077159 -0.014795 -0.172525
58 C 5 Y -0.046116 0.033652 0.052866 0.115809 0.077205
59 C 5 Z 0.110750 -0.034958 -0.026087 -0.220701 0.020317
60 C 5 S 0.010766 -0.305149 0.385520 -0.902319 0.628027
61 C 5 X 0.124912 -0.668574 0.636126 -0.423402 1.090078
62 C 5 Y 0.050596 0.584355 -0.020986 0.037034 0.060644
63 C 5 Z -0.261100 -0.282563 -0.902717 0.188927 -0.134614
64 C 5 XX 0.284907 0.372631 -0.161721 -0.118234 0.080427
65 C 5 YY -0.003496 -0.300549 0.065359 -0.045552 -0.245615
66 C 5 ZZ -0.222135 0.009977 0.043020 0.066545 0.020777
67 C 5 XY -0.124364 -0.001057 -0.062727 -0.071174 -0.043767
68 C 5 XZ -0.083773 -0.357180 -0.214442 -0.018926 0.177813
69 C 5 YZ 0.197140 -0.076681 -0.221434 -0.270105 -0.147827
70 H 6 S -0.107241 0.069793 0.055748 0.127667 -0.054450
71 H 6 S 0.358175 -0.295107 -0.694510 -0.219442 -0.170999
72 H 6 S -0.218885 -0.010410 -0.199056 0.252891 -0.233699
73 H 6 X 0.008480 0.307310 -0.167646 0.217568 -0.460314
74 H 6 Y 0.054372 -0.193528 0.250927 -0.019676 -0.009362
75 H 6 Z 0.002533 0.002638 0.168933 0.025547 -0.109483
76 H 7 S 0.106219 0.167188 0.034437 -0.049122 0.037121
77 H 7 S -0.445542 -0.865680 0.226243 0.057593 0.190002
78 H 7 S 0.241888 0.023337 0.189869 -0.225155 0.312468
79 H 7 X 0.049866 0.072815 0.020793 -0.005679 -0.095115
80 H 7 Y -0.042897 -0.071888 -0.122917 0.260457 -0.173744
81 H 7 Z 0.073873 0.022304 0.296949 -0.257881 0.057292
82 C 8 S -0.000922 -0.010702 0.006123 -0.007224 -0.001577
83 C 8 S 0.001692 -0.023971 0.008813 -0.008336 -0.009545
84 C 8 X -0.025720 0.079985 -0.012995 -0.001870 0.077604
85 C 8 Y -0.005795 0.040103 0.018268 -0.033104 -0.004277
86 C 8 Z -0.018209 -0.013321 0.040165 -0.003684 -0.009585
87 C 8 S 0.053853 0.085677 -0.129820 0.167150 -0.098244
88 C 8 X -0.019313 0.051752 -0.087772 0.127922 -0.156747
89 C 8 Y 0.055147 0.025967 -0.037661 0.102065 -0.047720
90 C 8 Z -0.134136 -0.014841 -0.012376 -0.186089 -0.096922
91 C 8 S 0.019571 0.300510 0.391151 0.898647 0.636003
92 C 8 X -0.008119 0.812682 0.188223 0.295658 0.901677
93 C 8 Y -0.062951 0.453796 -0.042089 -0.026202 -0.237038
94 C 8 Z 0.296110 0.041786 1.089492 0.356235 0.597151
95 C 8 XX 0.131764 -0.054154 -0.216683 0.040717 0.208231
96 C 8 YY -0.019258 0.290213 0.028141 0.086340 -0.256103
97 C 8 ZZ -0.052558 -0.317277 0.133171 -0.029584 -0.095595
98 C 8 XY -0.014103 0.047157 0.209847 -0.184495 0.018694
99 C 8 XZ 0.316968 -0.365966 0.010166 0.100589 -0.098249
100 C 8 YZ 0.181965 0.162534 -0.178154 0.200954 -0.105407
101 H 9 S 0.106235 -0.167592 0.031336 0.048850 0.037759
102 H 9 S -0.443243 0.862247 0.240825 -0.057894 0.190101
103 H 9 S 0.243501 -0.025387 0.188745 0.224532 0.315616
104 H 9 X 0.084326 -0.089050 0.166635 0.160452 -0.029389
105 H 9 Y 0.032018 -0.059615 0.103990 0.244416 0.185640
106 H 9 Z -0.044241 -0.009804 -0.253955 -0.218327 -0.087438
107 H 10 S -0.106966 -0.070503 0.054903 -0.127105 -0.054314
108 H 10 S 0.351582 0.305157 -0.689180 0.216822 -0.172704
109 H 10 S -0.221030 0.013755 -0.197339 -0.252342 -0.234235
110 H 10 X -0.001353 -0.303919 -0.121760 -0.205059 -0.455222
111 H 10 Y -0.055441 -0.135375 -0.227692 0.017617 0.091066
112 H 10 Z -0.000311 -0.134423 -0.237052 -0.070908 -0.101448
61 62 63 64 65
1.5661 1.6028 1.6297 1.6706 1.7345
A A A A A
1 C 1 S 0.003531 0.022378 0.003345 0.003095 -0.001905
2 C 1 S 0.000907 0.038635 0.009208 0.002395 -0.007256
3 C 1 X -0.052004 0.105690 -0.008646 -0.020056 -0.001603
4 C 1 Y -0.057547 0.017694 0.079019 0.018090 0.028292
5 C 1 Z 0.006491 -0.044346 0.041764 0.019364 0.000038
6 C 1 S -0.203131 -0.346837 0.049202 -0.146003 -0.025854
7 C 1 X 0.193610 0.030042 -0.027978 0.103146 0.080558
8 C 1 Y 0.081460 -0.060274 -0.032609 0.107991 0.103862
9 C 1 Z 0.022766 0.115775 0.118415 -0.145290 -0.077344
10 C 1 S 0.476645 -0.215035 0.223476 -0.904295 0.786319
11 C 1 X -0.438561 0.439798 0.713457 -1.629016 -0.248499
12 C 1 Y -0.632840 0.145180 0.460591 -0.749470 -0.525660
13 C 1 Z -0.083007 -0.291166 -0.032515 1.172038 0.429047
14 C 1 XX 0.208443 -0.128762 0.091758 0.109847 -0.119346
15 C 1 YY -0.312974 -0.179747 -0.235373 -0.176295 0.244524
16 C 1 ZZ -0.046405 0.217455 0.217345 -0.045621 -0.206213
17 C 1 XY 0.248523 0.022848 -0.241340 0.056990 0.079529
18 C 1 XZ -0.114284 0.212686 0.058217 -0.226839 0.178928
19 C 1 YZ -0.018004 -0.235527 0.118063 -0.015877 -0.119425
20 H 2 S -0.010300 0.118575 0.122253 -0.091524 -0.015191
21 H 2 S 0.059426 -0.413244 -0.503011 0.447808 -0.114474
22 H 2 S 0.067108 0.046910 0.044014 -0.081562 -0.055206
23 H 2 X 0.021421 -0.248342 -0.033414 0.276191 0.190737
24 H 2 Y 0.230910 0.019013 -0.271236 0.008139 0.275912
25 H 2 Z 0.070349 0.159120 0.037263 -0.362613 -0.180568
26 C 3 S 0.003490 0.022357 -0.003438 -0.003195 -0.001904
27 C 3 S 0.000857 0.038585 -0.009388 -0.002597 -0.007276
28 C 3 X -0.033492 0.071305 0.002319 0.011989 -0.006119
29 C 3 Y 0.064823 -0.032906 0.078533 0.015529 -0.026748
30 C 3 Z -0.026005 0.085204 0.044075 0.026382 -0.002390
31 C 3 S -0.201774 -0.346886 -0.048145 0.146999 -0.026347
32 C 3 X 0.167036 0.086830 -0.032395 -0.010436 0.020263
33 C 3 Y -0.113564 0.050206 -0.031853 0.117604 -0.113040
34 C 3 Z 0.060818 -0.089042 0.117376 -0.170946 0.101258
35 C 3 S 0.469568 -0.207679 -0.217337 0.905146 0.783734
36 C 3 X -0.317597 0.236805 -0.543075 0.806179 0.047223
37 C 3 Y 0.700458 -0.203977 0.574660 -0.962825 0.555272
38 C 3 Z -0.093149 0.449675 -0.323963 1.732687 -0.490894
39 C 3 XX 0.007426 0.099926 -0.192484 0.090913 -0.012623
40 C 3 YY -0.229870 -0.182335 0.285056 0.156331 0.251045
41 C 3 ZZ 0.071997 -0.008792 -0.166219 -0.135343 -0.320112
42 C 3 XY -0.283236 0.040701 -0.083774 0.067793 0.034890
43 C 3 XZ 0.152558 -0.320387 0.054655 -0.195929 -0.089472
44 C 3 YZ -0.168207 -0.179237 -0.204719 0.086934 -0.103901
45 H 4 S -0.010806 0.118277 -0.122710 0.090579 -0.016009
46 H 4 S 0.061778 -0.412516 0.504572 -0.445498 -0.110770
47 H 4 S 0.066485 0.046885 -0.043946 0.081263 -0.056163
48 H 4 X 0.010844 -0.154047 -0.031606 -0.084874 0.044478
49 H 4 Y -0.234011 0.015619 -0.271603 0.038717 -0.299205
50 H 4 Z -0.062822 -0.253158 0.037821 -0.445104 0.237333
51 C 5 S 0.005122 -0.015940 0.005441 -0.004537 0.000257
52 C 5 S 0.002968 -0.026626 0.005938 -0.004259 -0.000201
53 C 5 X 0.005465 0.046539 -0.012859 -0.053139 -0.019967
54 C 5 Y -0.000662 -0.061480 -0.072317 -0.058614 -0.086900
55 C 5 Z 0.027499 0.017849 -0.051093 -0.056851 -0.068911
56 C 5 S -0.227784 0.233444 -0.151650 0.171470 -0.017937
57 C 5 X -0.057144 0.055540 -0.209416 0.138470 -0.074763
58 C 5 Y 0.144341 -0.088245 0.028759 -0.113203 -0.093983
59 C 5 Z -0.135603 0.071359 -0.052840 -0.020022 0.022969
60 C 5 S -0.266647 -0.126876 -0.293200 0.962079 -0.581276
61 C 5 X -0.207741 0.358447 0.035776 0.274996 -0.428658
62 C 5 Y -0.231747 -0.422556 -0.239275 -0.197474 -0.137081
63 C 5 Z 0.236818 0.154000 -0.273409 -0.399262 -0.040668
64 C 5 XX 0.053492 -0.061384 0.128808 -0.189439 0.270003
65 C 5 YY -0.104958 0.234172 -0.052955 0.195991 -0.125471
66 C 5 ZZ -0.138022 -0.097852 -0.179151 0.101517 -0.157812
67 C 5 XY -0.281517 -0.006827 -0.155468 0.221864 -0.014273
68 C 5 XZ 0.036939 0.177616 -0.116813 -0.021746 0.106609
69 C 5 YZ -0.202699 0.189588 -0.125032 0.073582 -0.030444
70 H 6 S -0.018507 -0.150194 -0.011139 0.041982 -0.080648
71 H 6 S 0.154064 0.515644 -0.013032 -0.282801 0.337716
72 H 6 S 0.067294 -0.024038 -0.102925 0.003583 -0.074149
73 H 6 X 0.137750 -0.135029 -0.131438 0.318458 -0.060990
74 H 6 Y -0.048267 0.183335 0.313971 0.067788 0.210965
75 H 6 Z -0.034700 -0.038703 0.193031 0.093751 0.146170
76 H 7 S -0.050960 -0.104108 0.118849 -0.085990 0.071069
77 H 7 S -0.155012 0.403203 -0.339894 0.435310 -0.303741
78 H 7 S -0.063140 0.072726 0.298706 -0.152803 0.037400
79 H 7 X 0.054653 -0.056219 0.100435 0.108539 0.172281
80 H 7 Y 0.167048 0.223042 0.176621 0.322106 0.347650
81 H 7 Z -0.308860 -0.077788 0.318073 0.110676 0.354126
82 C 8 S 0.005153 -0.015961 -0.005365 0.004631 0.000211
83 C 8 S 0.003007 -0.026639 -0.005795 0.004413 -0.000270
84 C 8 X 0.016739 0.059584 0.021133 0.061733 -0.032714
85 C 8 Y -0.000872 0.051565 -0.075894 -0.068709 0.091787
86 C 8 Z -0.022200 0.006262 -0.043309 -0.030233 0.056789
87 C 8 S -0.228530 0.233691 0.150854 -0.172746 -0.017057
88 C 8 X -0.134226 0.095079 0.212320 -0.134514 -0.039571
89 C 8 Y -0.127764 0.074057 -0.009512 -0.089836 0.104135
90 C 8 Z 0.092695 -0.036228 0.044845 -0.081862 -0.048813
91 C 8 S -0.266014 -0.122687 0.288773 -0.961210 -0.564519
92 C 8 X -0.043242 0.458421 0.042847 -0.103939 -0.366718
93 C 8 Y 0.255554 0.349361 -0.243092 -0.163892 0.211043
94 C 8 Z -0.296073 0.031903 -0.270875 -0.485426 -0.141982
95 C 8 XX 0.134928 0.036480 -0.044556 0.205228 0.256423
96 C 8 YY -0.194574 0.237837 0.101374 -0.254599 -0.118409
97 C 8 ZZ -0.130185 -0.198801 0.046350 -0.059109 -0.150554
98 C 8 XY 0.293164 -0.036083 -0.166926 0.148683 -0.054689
99 C 8 XZ 0.065998 -0.063715 -0.207896 0.130287 0.122545
100 C 8 YZ -0.072315 0.206606 0.080447 0.000450 -0.041274
101 H 9 S -0.050675 -0.104234 -0.118334 0.087192 0.071000
102 H 9 S -0.156506 0.403504 0.338191 -0.438584 -0.302935
103 H 9 S -0.063633 0.073076 -0.299251 0.153835 0.038666
104 H 9 X -0.114153 -0.122001 -0.197229 -0.089060 0.246853
105 H 9 Y -0.164080 -0.205204 0.205067 0.338525 -0.386156
106 H 9 Z 0.296486 0.038152 0.250061 0.064644 -0.256658
107 H 10 S -0.017680 -0.150256 0.012098 -0.041020 -0.080762
108 H 10 S 0.152237 0.514541 0.010255 0.279545 0.335648
109 H 10 S 0.068673 -0.024284 0.103263 -0.003535 -0.074311
110 H 10 X 0.117015 -0.168659 0.086119 -0.310501 -0.026008
111 H 10 Y 0.024510 -0.155477 0.295927 0.123460 -0.203759
112 H 10 Z 0.093117 -0.029431 0.243469 -0.051567 -0.165108
66 67 68 69 70
1.7782 1.8013 1.8212 1.8406 1.9058
A A A A A
1 C 1 S 0.004292 -0.000139 -0.000727 0.002403 -0.007231
2 C 1 S 0.009440 -0.005135 -0.006930 0.003278 -0.013371
3 C 1 X -0.027259 -0.030603 0.068658 -0.005988 -0.163301
4 C 1 Y -0.152114 0.066057 0.048944 -0.004865 0.000781
5 C 1 Z 0.119212 0.069093 -0.152151 -0.071692 -0.084460
6 C 1 S 0.088590 -0.004199 -0.140851 -0.039054 -0.008872
7 C 1 X -0.002735 -0.008984 0.144591 0.111082 -0.043406
8 C 1 Y -0.066385 0.045384 0.046700 0.077751 -0.016547
9 C 1 Z 0.017104 0.031003 -0.097254 -0.030959 -0.020894
10 C 1 S -1.732833 -1.142126 0.692246 1.177374 1.964175
11 C 1 X -1.048003 0.465806 1.960917 -0.339344 -1.525055
12 C 1 Y -1.264534 0.548289 1.366940 -0.477458 -1.017969
13 C 1 Z 1.697921 -0.234916 -1.652086 0.667142 1.034908
14 C 1 XX 0.161954 -0.178053 0.030776 -0.090305 0.129032
15 C 1 YY 0.170502 0.043546 -0.190210 -0.249216 -0.198002
16 C 1 ZZ -0.325778 0.032957 0.058326 0.318344 0.077923
17 C 1 XY -0.273577 0.228158 -0.069711 0.039662 0.111201
18 C 1 XZ -0.128671 -0.067434 0.082426 0.166465 0.289510
19 C 1 YZ 0.043553 0.087103 -0.353597 0.176437 -0.209214
20 H 2 S -0.061656 -0.057146 0.087211 0.184247 0.239402
21 H 2 S 0.307845 0.248598 -0.420132 -0.615097 -0.731144
22 H 2 S -0.228502 -0.111842 0.086384 0.091775 0.338861
23 H 2 X 0.021678 -0.055636 -0.325329 0.318648 0.098785
24 H 2 Y 0.544681 -0.499951 0.102912 -0.024973 0.161113
25 H 2 Z -0.004219 -0.022729 0.303293 -0.330938 -0.183191
26 C 3 S -0.004290 -0.000217 0.000688 0.002414 0.007299
27 C 3 S -0.009449 -0.005351 0.006840 0.003287 0.013511
28 C 3 X -0.053041 -0.009455 0.013106 -0.035860 0.181730
29 C 3 Y -0.149338 -0.064407 0.053586 0.008557 -0.030349
30 C 3 Z 0.113805 -0.075560 -0.165778 0.062290 -0.004749
31 C 3 S -0.089305 -0.006405 0.141237 -0.039770 0.009218
32 C 3 X -0.015824 -0.001553 -0.077999 0.072388 0.044785
33 C 3 Y -0.065230 -0.045586 0.066210 -0.093963 -0.025047
34 C 3 Z 0.014617 -0.031988 -0.149126 0.072919 -0.000040
35 C 3 S 1.747425 -1.111535 -0.697918 1.185694 -1.981519
36 C 3 X -0.023080 0.220808 -0.790207 0.070568 0.735285
37 C 3 Y -1.347765 -0.630159 1.606499 0.498049 -1.223366
38 C 3 Z 1.929767 0.423773 -2.283665 -0.724128 1.558520
39 C 3 XX -0.047172 -0.243858 -0.148739 0.061500 -0.302444
40 C 3 YY -0.093565 0.103452 0.225287 -0.219417 0.169197
41 C 3 ZZ 0.133883 0.037814 0.024091 0.136555 0.124761
42 C 3 XY -0.235896 -0.185480 -0.159337 -0.164390 0.096415
43 C 3 XZ -0.332782 -0.070196 0.103793 -0.268463 0.193316
44 C 3 YZ -0.118544 -0.014297 0.282861 0.171237 0.211761
45 H 4 S 0.061714 -0.054804 -0.087307 0.185048 -0.238888
46 H 4 S -0.310041 0.238822 0.421889 -0.618037 0.731147
47 H 4 S 0.228894 -0.107229 -0.086349 0.092742 -0.339689
48 H 4 X 0.073532 0.023712 0.173616 0.142306 0.019574
49 H 4 Y 0.534636 0.506111 0.064335 -0.015164 0.170750
50 H 4 Z 0.007802 0.012762 0.418370 0.436575 -0.200563
51 C 5 S -0.003931 -0.001688 0.001914 -0.000598 -0.002237
52 C 5 S -0.006603 -0.007523 0.003620 0.002159 -0.005838
53 C 5 X 0.052161 -0.029127 -0.116721 0.025312 0.045372
54 C 5 Y -0.050235 -0.089075 0.017386 0.024213 -0.126090
55 C 5 Z -0.033318 0.022170 -0.050407 -0.053049 0.157945
56 C 5 S 0.040902 -0.071884 0.043426 0.059993 -0.021529
57 C 5 X -0.118341 0.088017 0.022187 0.019934 0.061806
58 C 5 Y 0.011409 -0.013983 -0.078157 -0.085487 0.018365
59 C 5 Z -0.030124 -0.145262 0.016506 0.120057 -0.041800
60 C 5 S 0.959747 1.247683 -2.354202 -1.017348 2.892296
61 C 5 X 0.763642 0.398165 -1.014300 -0.622167 1.335632
62 C 5 Y -0.399174 -0.359530 0.842583 0.147389 -0.767600
63 C 5 Z 0.019067 0.187264 -0.574492 0.162467 0.329367
64 C 5 XX 0.194235 -0.179665 -0.240116 0.059299 -0.172767
65 C 5 YY -0.212040 -0.263273 -0.105227 -0.073490 -0.117452
66 C 5 ZZ 0.050892 0.354993 0.303327 0.096512 0.317241
67 C 5 XY -0.116709 -0.013111 0.058484 -0.362341 -0.119058
68 C 5 XZ -0.053679 0.143696 0.105143 -0.031112 -0.144082
69 C 5 YZ 0.165922 -0.132020 0.234740 0.317756 -0.327549
70 H 6 S -0.085544 0.130976 -0.017091 -0.168122 0.369479
71 H 6 S 0.114996 -0.455925 0.116043 0.625605 -1.089155
72 H 6 S -0.115668 0.205247 -0.105731 -0.105902 0.353921
73 H 6 X -0.079920 0.267197 0.279708 -0.023036 -0.073420
74 H 6 Y 0.365729 0.298405 0.128708 0.273764 0.141654
75 H 6 Z 0.094917 0.200709 0.288770 0.166012 0.043426
76 H 7 S 0.142427 -0.141574 -0.148312 0.067312 0.081273
77 H 7 S -0.303872 0.336414 0.419825 -0.304234 0.001582
78 H 7 S 0.499040 -0.145764 -0.450697 -0.023598 0.231586
79 H 7 X -0.077925 0.082558 0.065783 -0.094175 -0.106126
80 H 7 Y 0.062146 0.196817 -0.152562 -0.322025 0.094303
81 H 7 Z -0.025244 -0.082245 0.135342 -0.099294 -0.322204
82 C 8 S 0.003926 -0.001660 -0.001916 -0.000599 0.002238
83 C 8 S 0.006588 -0.007493 -0.003649 0.002157 0.005874
84 C 8 X -0.040052 -0.002402 0.127580 -0.004615 -0.128731
85 C 8 Y -0.042517 0.091618 -0.003875 -0.026052 -0.109452
86 C 8 Z -0.054211 -0.030203 0.005877 0.057463 0.117488
87 C 8 S -0.040240 -0.072289 -0.044265 0.060480 0.022176
88 C 8 X 0.119370 0.019613 -0.040041 0.084154 -0.033840
89 C 8 Y -0.009236 0.005667 -0.072628 0.075457 0.025459
90 C 8 Z 0.022600 0.168611 0.004091 -0.095004 -0.060347
91 C 8 S -0.974029 1.229829 2.359729 -1.017512 -2.872674
92 C 8 X -0.756797 0.480974 1.289898 -0.504874 -1.445182
93 C 8 Y -0.266603 0.274672 0.638958 -0.049074 -0.516024
94 C 8 Z -0.330489 0.016410 -0.043250 -0.420355 -0.314077
95 C 8 XX -0.128195 0.031095 0.108374 0.094435 0.102767
96 C 8 YY 0.224970 -0.269865 0.072568 -0.152883 0.174293
97 C 8 ZZ -0.129933 0.149631 -0.139810 0.141154 -0.302152
98 C 8 XY 0.039922 0.025640 0.143970 0.149336 -0.253219
99 C 8 XZ -0.125330 -0.350168 0.278832 0.081618 0.164176
100 C 8 YZ -0.165495 -0.073335 -0.225698 0.425503 0.235458
101 H 9 S -0.141172 -0.144413 0.146412 0.067304 -0.079645
102 H 9 S 0.300026 0.343828 -0.415024 -0.302873 -0.005111
103 H 9 S -0.497584 -0.153923 0.448776 -0.024109 -0.230307
104 H 9 X 0.091069 0.005220 -0.142256 -0.072460 0.247973
105 H 9 Y 0.047566 -0.201727 -0.135070 0.337464 0.061215
106 H 9 Z 0.011677 0.102814 0.088415 0.061649 -0.238276
107 H 10 S 0.083845 0.132456 0.018134 -0.167402 -0.366804
108 H 10 S -0.108428 -0.457568 -0.119178 0.620842 1.078325
109 H 10 S 0.113478 0.206502 0.106899 -0.105935 -0.351297
110 H 10 X 0.088448 0.277746 -0.347255 0.005535 0.068158
111 H 10 Y 0.353695 -0.345184 0.181643 -0.273033 0.125105
112 H 10 Z 0.133824 -0.077140 0.142638 -0.168984 0.078189
71 72 73 74 75
1.9773 2.0025 2.1024 2.1090 2.1167
A A A A A
1 C 1 S -0.011335 0.007933 0.003721 -0.010226 0.005208
2 C 1 S -0.032083 0.018831 -0.009796 -0.015878 0.011617
3 C 1 X -0.197866 -0.017644 0.099330 0.052444 -0.122005
4 C 1 Y -0.052304 0.157566 -0.020364 -0.000204 0.037684
5 C 1 Z 0.031474 0.094203 -0.011464 0.055939 -0.137174
6 C 1 S -0.079947 -0.023444 -0.212595 0.191227 0.045110
7 C 1 X -0.040853 0.070594 0.331043 -0.377242 0.410133
8 C 1 Y -0.081570 0.064741 0.118941 -0.174509 0.242773
9 C 1 Z 0.123018 -0.029290 -0.005958 -0.036893 -0.173442
10 C 1 S 2.661633 -1.414941 -0.224391 0.245201 -1.081037
11 C 1 X -1.143153 0.155684 0.108363 -0.836581 0.681929
12 C 1 Y -0.579724 -0.080783 0.098624 -0.347844 0.302888
13 C 1 Z 0.039475 0.570284 -0.131434 0.222126 0.313523
14 C 1 XX 0.263652 0.067418 -0.727245 -0.145365 -0.005900
15 C 1 YY -0.333762 -0.198481 0.208194 0.177491 0.129314
16 C 1 ZZ -0.115526 0.167301 0.104656 0.107821 -0.119522
17 C 1 XY 0.209018 -0.323501 0.052312 0.464869 -0.057008
18 C 1 XZ -0.072612 -0.141379 0.128390 0.005598 0.250462
19 C 1 YZ -0.148628 0.096631 -0.004358 0.183620 0.354482
20 H 2 S 0.017931 0.010644 -0.051175 -0.244346 0.358264
21 H 2 S -0.155224 0.018442 0.151896 0.569182 -0.664318
22 H 2 S 0.202911 -0.108429 -0.092879 -0.107110 0.109681
23 H 2 X 0.001584 0.076327 0.184808 0.145339 -0.269422
24 H 2 Y 0.007302 0.035921 -0.046351 -0.232829 -0.312677
25 H 2 Z 0.021561 -0.100021 -0.181782 -0.200777 0.138853
26 C 3 S -0.011069 -0.008199 0.003942 0.010480 0.004553
27 C 3 S -0.031497 -0.019569 -0.009418 0.016875 0.010611
28 C 3 X -0.151559 -0.002496 0.085125 -0.082242 -0.169379
29 C 3 Y 0.079779 0.157586 0.004192 0.009774 -0.012123
30 C 3 Z -0.113827 0.095823 0.054714 0.031130 0.067001
31 C 3 S -0.082249 0.022371 -0.216787 -0.182978 0.057293
32 C 3 X 0.033830 -0.038586 0.278315 0.329378 0.226317
33 C 3 Y 0.079060 0.075992 -0.177908 -0.251349 -0.285536
34 C 3 Z -0.122960 -0.056915 0.147471 0.141214 0.316680
35 C 3 S 2.623822 1.468105 -0.225782 -0.317665 -1.066955
36 C 3 X -0.882452 -0.416020 0.034669 0.631888 0.652446
37 C 3 Y 0.746995 -0.017313 -0.122580 -0.500117 -0.392525
38 C 3 Z -0.500115 0.432123 0.177265 0.547181 -0.035016
39 C 3 XX 0.092825 -0.053761 -0.466578 0.243157 0.099278
40 C 3 YY -0.274649 0.272349 0.191706 -0.307791 0.154038
41 C 3 ZZ -0.003897 -0.258867 -0.142118 -0.065249 -0.240407
42 C 3 XY -0.204948 -0.200384 0.114309 0.404661 -0.125147
43 C 3 XZ 0.171497 -0.082615 -0.450660 0.145466 -0.055109
44 C 3 YZ -0.266041 -0.200804 0.066252 0.031252 0.372209
45 H 4 S 0.017485 -0.010180 -0.046178 0.266783 0.342501
46 H 4 S -0.153071 -0.021856 0.139209 -0.612427 -0.628166
47 H 4 S 0.199781 0.112451 -0.090353 0.114393 0.102703
48 H 4 X 0.009529 -0.018227 0.091460 -0.089441 -0.120729
49 H 4 Y -0.009029 0.045963 0.017999 -0.190653 0.359478
50 H 4 Z -0.019723 -0.122601 0.239681 -0.271391 -0.213305
51 C 5 S -0.003906 0.000986 -0.023259 -0.011486 -0.011510
52 C 5 S -0.019233 -0.001042 -0.061479 -0.032391 -0.037597
53 C 5 X -0.129662 -0.029801 -0.131632 0.084327 0.215830
54 C 5 Y 0.141064 0.028290 -0.080632 0.022120 -0.058984
55 C 5 Z -0.122430 -0.050725 0.062917 0.031435 -0.078644
56 C 5 S -0.022977 -0.023721 0.137038 0.033875 0.035913
57 C 5 X -0.071843 -0.113128 0.461319 0.234943 0.066478
58 C 5 Y 0.034337 0.098825 -0.338245 -0.186081 -0.197125
59 C 5 Z 0.017568 -0.078185 0.246348 0.148444 0.228594
60 C 5 S -2.399425 -0.584563 0.410583 1.211410 1.337816
61 C 5 X -0.736637 -0.076461 0.257655 0.226614 -0.016351
62 C 5 Y 0.842901 0.207938 -0.084643 -0.354102 -0.308337
63 C 5 Z -0.875928 -0.314916 -0.059403 0.354964 0.541157
64 C 5 XX -0.155181 -0.385365 -0.336386 -0.040368 0.172337
65 C 5 YY -0.052487 0.378239 0.369233 -0.444847 0.029660
66 C 5 ZZ -0.108984 -0.075420 -0.321966 0.329628 -0.439443
67 C 5 XY 0.156350 -0.384258 -0.320693 -0.454889 -0.287085
68 C 5 XZ 0.303328 -0.379569 0.101628 0.346475 0.217058
69 C 5 YZ 0.212248 0.213137 -0.403095 0.015755 -0.163480
70 H 6 S -0.363327 -0.050857 -0.191692 -0.155200 -0.243856
71 H 6 S 0.744486 0.071728 0.257290 0.320449 0.660055
72 H 6 S -0.472499 -0.114978 -0.081311 -0.077418 -0.187386
73 H 6 X 0.316629 0.113149 -0.020762 0.184415 0.000737
74 H 6 Y -0.168273 -0.008250 -0.300215 0.255281 -0.211396
75 H 6 Z 0.129573 0.006076 0.040682 0.271246 0.039537
76 H 7 S -0.301636 -0.012778 -0.483974 -0.101247 0.216339
77 H 7 S 0.707996 0.042326 1.042679 0.140881 -0.507756
78 H 7 S -0.238171 0.047409 -0.296902 -0.022866 0.054742
79 H 7 X 0.120472 -0.167837 0.135415 0.108267 0.181351
80 H 7 Y -0.182404 -0.455312 -0.165576 -0.203834 -0.069097
81 H 7 Z 0.363755 -0.205249 -0.039696 -0.044819 0.134407
82 C 8 S -0.003835 -0.001075 -0.022968 0.011268 -0.012284
83 C 8 S -0.019141 0.000572 -0.060698 0.031438 -0.039766
84 C 8 X -0.193869 0.048792 -0.076969 -0.071705 0.171856
85 C 8 Y -0.113362 0.018536 0.100054 0.036992 0.022908
86 C 8 Z 0.049833 -0.030356 -0.110896 0.004827 0.166642
87 C 8 S -0.022414 0.022716 0.137009 -0.034801 0.039595
88 C 8 X -0.066630 0.149943 0.564504 -0.303103 0.210443
89 C 8 Y -0.025767 0.075262 0.242546 -0.132029 0.181769
90 C 8 Z -0.046281 -0.018363 -0.006833 0.014696 -0.167955
91 C 8 S -2.436719 0.537020 0.383756 -1.124551 1.412642
92 C 8 X -1.191368 0.214401 0.207973 -0.396234 0.298030
93 C 8 Y -0.683066 0.166442 0.037014 -0.276375 0.302864
94 C 8 Z 0.439881 -0.234321 0.170367 0.170017 -0.491393
95 C 8 XX -0.020747 0.486019 -0.121055 -0.341748 0.312617
96 C 8 YY 0.014546 -0.256317 0.243180 0.547587 -0.091282
97 C 8 ZZ -0.311608 -0.155064 -0.407013 -0.057400 -0.468417
98 C 8 XY -0.229275 -0.419659 0.557647 -0.249489 0.289927
99 C 8 XZ -0.187557 -0.170702 -0.075087 0.340670 0.130026
100 C 8 YZ 0.177662 -0.342556 -0.182411 -0.247007 -0.011111
101 H 9 S -0.301752 0.005934 -0.480284 0.125664 0.208858
102 H 9 S 0.708002 -0.027164 1.036631 -0.197034 -0.494908
103 H 9 S -0.239150 -0.053090 -0.295476 0.032868 0.052787
104 H 9 X 0.292978 0.168002 0.127634 -0.100069 0.237339
105 H 9 Y 0.156174 -0.481893 0.138226 -0.185711 0.044995
106 H 9 Z -0.267167 -0.134966 0.099166 -0.098389 -0.032877
107 H 10 S -0.365727 0.042510 -0.187528 0.145528 -0.253097
108 H 10 S 0.747214 -0.054210 0.249206 -0.286393 0.674577
109 H 10 S -0.476683 0.104798 -0.078455 0.069891 -0.192115
110 H 10 X 0.365789 -0.095215 0.043264 -0.236196 0.068358
111 H 10 Y 0.107106 0.013336 0.302861 0.298052 0.187170
112 H 10 Z 0.030967 -0.043811 -0.029695 0.171942 -0.035929
76 77 78 79 80
2.1640 2.1890 2.2411 2.2752 2.3112
A A A A A
1 C 1 S 0.004275 0.000618 -0.026350 -0.014010 -0.011174
2 C 1 S 0.001943 0.002893 -0.053480 -0.037325 -0.025010
3 C 1 X 0.113396 -0.174814 0.098042 -0.066111 0.233990
4 C 1 Y -0.002101 -0.078011 0.116935 -0.055659 -0.089756
5 C 1 Z 0.033946 -0.107929 -0.045663 0.130680 0.158538
6 C 1 S -0.342783 0.061232 0.058005 0.112473 0.050229
7 C 1 X 0.576548 -0.070644 -0.161001 -0.370050 -0.580548
8 C 1 Y 0.261481 -0.111513 0.037003 -0.158143 0.056268
9 C 1 Z 0.000528 0.258540 -0.267625 -0.163446 -0.394691
10 C 1 S 1.675753 0.942296 2.979215 0.812729 -0.250906
11 C 1 X 0.101208 -0.413904 -0.831374 -0.329460 0.102863
12 C 1 Y 0.752852 -0.254191 0.508454 -0.223693 -0.079840
13 C 1 Z -1.348560 0.102067 -1.445523 0.030762 0.099520
14 C 1 XX -0.313254 -0.012344 -0.202177 0.073693 -0.019752
15 C 1 YY -0.044799 -0.153351 -0.178284 0.350123 -0.249159
16 C 1 ZZ 0.107510 0.314042 0.329317 -0.549703 0.112099
17 C 1 XY 0.045946 0.456166 0.146720 0.603577 0.187088
18 C 1 XZ 0.041351 -0.053674 -0.256884 0.142280 -0.055217
19 C 1 YZ 0.093167 0.102499 -0.685811 -0.234558 0.311754
20 H 2 S -0.080986 0.340554 -0.346079 -0.199049 -0.631657
21 H 2 S 0.025889 -0.608876 0.753844 0.467696 1.206755
22 H 2 S 0.130753 0.223688 0.045735 -0.102246 -0.362101
23 H 2 X 0.116109 0.236752 0.067135 -0.214601 -0.167524
24 H 2 Y -0.268504 -0.202222 0.176114 -0.066033 -0.174314
25 H 2 Z 0.243756 -0.177273 -0.089373 -0.048908 -0.306041
26 C 3 S -0.004327 0.000506 0.026304 -0.013980 -0.011130
27 C 3 S -0.002113 0.002581 0.053354 -0.037122 -0.024964
28 C 3 X -0.117505 -0.187629 -0.049386 0.008250 0.290301
29 C 3 Y 0.019751 0.109384 0.130656 0.059918 0.043346
30 C 3 Z -0.019245 0.024916 -0.079635 -0.143813 -0.037259
31 C 3 S 0.343149 0.058014 -0.057113 0.111202 0.050002
32 C 3 X -0.466519 0.072633 0.265268 -0.369760 -0.693533
33 C 3 Y 0.356081 0.107732 0.000676 0.222076 0.056552
34 C 3 Z -0.243266 -0.255681 -0.171124 -0.005793 0.100382
35 C 3 S -1.658180 0.980438 -2.971988 0.815433 -0.257238
36 C 3 X 0.615334 -0.294945 1.445919 -0.244172 0.151517
37 C 3 Y 0.711989 0.305764 0.307972 0.272417 0.059858
38 C 3 Z -1.232404 -0.242579 -0.921407 -0.158969 -0.046393
39 C 3 XX 0.219710 -0.123309 0.222877 -0.067485 -0.125486
40 C 3 YY 0.034188 -0.014266 0.187488 0.499817 -0.168876
41 C 3 ZZ -0.003177 0.282903 -0.358838 -0.556597 0.136870
42 C 3 XY 0.033007 -0.455769 -0.189658 -0.358377 -0.329760
43 C 3 XZ 0.203060 -0.153794 0.190815 0.097055 -0.006163
44 C 3 YZ -0.101288 -0.104191 0.679519 -0.457045 0.187209
45 H 4 S 0.083998 0.338590 0.348638 -0.199833 -0.629944
46 H 4 S -0.030910 -0.606380 -0.757721 0.467705 1.203487
47 H 4 S -0.128214 0.226193 -0.043940 -0.101122 -0.362042
48 H 4 X -0.251598 0.169274 0.009239 -0.197717 -0.252175
49 H 4 Y -0.233656 0.168391 0.181913 0.101994 0.211800
50 H 4 Z 0.162387 0.268735 -0.102234 -0.045623 0.209603
51 C 5 S 0.027554 0.020920 0.001687 0.016308 -0.001429
52 C 5 S 0.075101 0.056555 -0.004187 0.038383 -0.000993
53 C 5 X -0.009937 -0.075469 0.286976 0.024803 0.108735
54 C 5 Y -0.014882 0.006128 -0.069562 -0.086111 0.078898
55 C 5 Z 0.036834 0.019925 -0.056854 -0.145238 -0.200304
56 C 5 S -0.075054 -0.094776 -0.014206 -0.159133 -0.055993
57 C 5 X -0.276785 -0.084537 -0.111346 -0.433941 -0.389341
58 C 5 Y 0.296884 0.254729 -0.111045 0.372988 -0.010870
59 C 5 Z -0.255566 -0.341414 0.229022 -0.219820 0.264509
60 C 5 S -0.558116 -0.967553 1.104612 -0.648208 0.154938
61 C 5 X -0.433593 -0.298032 -0.175369 -0.282169 -0.049480
62 C 5 Y 0.055299 0.227535 -0.475453 0.162050 -0.106846
63 C 5 Z 0.126962 -0.205765 0.611953 -0.253421 0.206705
64 C 5 XX 0.067995 0.113805 0.136656 -0.238746 0.244744
65 C 5 YY -0.002569 0.333058 0.093363 0.371298 -0.064914
66 C 5 ZZ 0.368359 -0.122941 -0.334792 -0.049559 -0.217767
67 C 5 XY 0.342218 0.459653 -0.163665 -0.115229 0.231341
68 C 5 XZ -0.382865 -0.137683 0.144501 -0.399082 -0.145070
69 C 5 YZ 0.477160 -0.049850 0.012798 0.273089 0.032264
70 H 6 S 0.415289 0.360653 -0.055031 0.133968 -0.388130
71 H 6 S -0.630939 -0.704866 0.530883 -0.235637 0.773191
72 H 6 S 0.280836 0.215888 -0.103955 -0.001364 -0.196595
73 H 6 X -0.165067 -0.054131 -0.074416 0.115939 -0.149660
74 H 6 Y 0.300573 -0.082158 -0.148796 0.030760 -0.135451
75 H 6 Z -0.072149 -0.356441 0.125626 -0.083217 0.013386
76 H 7 S 0.430155 0.124158 0.478225 0.295964 0.144078
77 H 7 S -0.785509 -0.130475 -0.900765 -0.575488 -0.632862
78 H 7 S 0.157348 -0.005787 0.353040 0.121522 0.191412
79 H 7 X -0.188422 0.031885 0.149548 -0.206104 -0.201629
80 H 7 Y 0.060404 0.188861 -0.082446 -0.204681 0.248234
81 H 7 Z -0.150591 0.086112 0.075170 -0.063113 0.010948
82 C 8 S -0.027329 0.021245 -0.001496 0.016437 -0.001485
83 C 8 S -0.074536 0.057414 0.004658 0.038664 -0.001073
84 C 8 X -0.011208 -0.057644 -0.241723 -0.024691 -0.005066
85 C 8 Y -0.014387 0.006288 -0.022185 0.086646 -0.088539
86 C 8 Z 0.036586 -0.050638 -0.178586 0.144897 0.224734
87 C 8 S 0.074795 -0.096829 0.011931 -0.159597 -0.054524
88 C 8 X 0.402020 -0.270079 -0.022271 -0.548549 -0.228275
89 C 8 Y 0.232235 -0.224503 -0.121021 -0.288523 0.063867
90 C 8 Z -0.093584 0.259149 0.251495 -0.005811 -0.403174
91 C 8 S 0.541997 -0.966778 -1.111266 -0.648574 0.156380
92 C 8 X 0.331261 -0.393385 -0.193204 -0.388499 0.064601
93 C 8 Y -0.016882 -0.162367 -0.475396 -0.102663 0.103635
94 C 8 Z 0.307402 0.038897 0.609037 0.098236 -0.199129
95 C 8 XX 0.275359 -0.130189 -0.185852 -0.455891 -0.012730
96 C 8 YY -0.117947 0.453562 -0.046165 0.334633 0.009460
97 C 8 ZZ -0.587963 0.004609 0.338114 0.205272 -0.033409
98 C 8 XY 0.466197 -0.309820 -0.118697 0.135209 -0.243426
99 C 8 XZ -0.122330 0.137902 -0.142442 0.211644 0.273160
100 C 8 YZ -0.239603 -0.252604 -0.078604 0.273383 -0.121746
101 H 9 S -0.429381 0.131800 -0.477214 0.301884 0.142687
102 H 9 S 0.786050 -0.145244 0.899825 -0.586542 -0.629345
103 H 9 S -0.157851 -0.001950 -0.353430 0.124936 0.190676
104 H 9 X 0.242294 0.031346 -0.178731 -0.176284 -0.216138
105 H 9 Y 0.021667 -0.194877 -0.053001 0.239090 -0.210928
106 H 9 Z -0.051955 -0.069983 -0.000531 -0.027050 -0.106160
107 H 10 S -0.412059 0.365855 0.058280 0.138034 -0.389308
108 H 10 S 0.620875 -0.707406 -0.535307 -0.240003 0.767342
109 H 10 S -0.279301 0.219291 0.105411 -0.000168 -0.197598
110 H 10 X 0.225195 -0.190485 -0.014557 0.061766 -0.104556
111 H 10 Y 0.265941 0.101715 -0.153396 -0.046253 0.154850
112 H 10 Z 0.023954 0.297201 0.141320 0.124101 -0.068387
81 82 83 84 85
2.3584 2.3630 2.5592 2.5723 2.6003
A A A A A
1 C 1 S -0.033617 -0.005960 0.004839 0.017938 -0.001562
2 C 1 S -0.110819 -0.015290 0.036096 0.045821 0.003417
3 C 1 X -0.002969 -0.125076 -0.215628 -0.107978 -0.196163
4 C 1 Y -0.058721 0.033580 0.077925 0.049549 0.033771
5 C 1 Z 0.052117 -0.259966 -0.004652 -0.154732 -0.055690
6 C 1 S 0.123771 0.245394 0.067058 -0.288863 0.113566
7 C 1 X -0.309759 0.476627 -0.021624 0.001273 0.032182
8 C 1 Y -0.020750 0.008986 -0.210393 0.009459 -0.060890
9 C 1 Z -0.123901 0.468256 0.052045 -0.089514 -0.023064
10 C 1 S 3.195547 0.317170 -1.012309 -0.982278 0.404659
11 C 1 X -0.789926 0.546818 0.005350 -0.250898 0.023416
12 C 1 Y 0.321010 0.177964 0.416054 -0.392170 -0.243305
13 C 1 Z -1.001602 -0.231538 -0.548401 0.789694 0.619940
14 C 1 XX 0.305034 -0.073346 0.293185 -0.122884 0.108406
15 C 1 YY -0.524287 -0.013790 0.244206 0.174074 0.101786
16 C 1 ZZ -0.499555 0.174317 -0.058188 0.013659 -0.069341
17 C 1 XY 0.441243 0.067381 0.100956 -0.059210 0.113051
18 C 1 XZ -0.356500 0.039576 -0.010281 -0.123404 -0.043762
19 C 1 YZ -0.117290 0.042543 0.007047 0.019831 0.001488
20 H 2 S -0.230138 0.555525 0.020824 0.121724 0.151264
21 H 2 S 0.647445 -1.323169 0.113947 0.156935 -0.307630
22 H 2 S -0.085852 0.294691 0.221575 0.085046 0.031619
23 H 2 X -0.307939 0.346604 -0.072812 -0.244949 -0.099845
24 H 2 Y -0.161901 -0.045094 -0.035461 -0.000429 -0.022176
25 H 2 Z 0.075846 0.233935 0.055336 -0.276754 -0.029185
26 C 3 S 0.033708 0.005956 0.005310 -0.017820 -0.001502
27 C 3 S 0.111062 0.015272 0.037257 -0.044908 0.003567
28 C 3 X -0.029445 0.229734 -0.210536 0.163042 -0.205650
29 C 3 Y -0.056696 0.002357 -0.042885 0.024178 0.000805
30 C 3 Z 0.046660 -0.178309 -0.090428 -0.093459 -0.035462
31 C 3 S -0.124923 -0.245930 0.057132 0.290052 0.115457
32 C 3 X 0.326254 -0.625011 0.036070 0.037307 0.034988
33 C 3 Y -0.078223 0.106680 0.209080 0.012219 0.055689
34 C 3 Z 0.022219 0.214451 -0.043125 -0.080291 0.035375
35 C 3 S -3.194349 -0.312211 -1.027755 0.964417 0.375587
36 C 3 X 1.188283 -0.353885 -0.305210 -0.194385 0.352598
37 C 3 Y 0.146558 0.260097 -0.377693 -0.402463 0.217175
38 C 3 Z -0.546633 -0.441563 0.457860 0.810607 -0.555311
39 C 3 XX 0.206265 0.020402 0.185683 0.161767 0.017659
40 C 3 YY 0.383700 -0.008278 0.277755 -0.141294 0.133837
41 C 3 ZZ 0.129646 -0.099891 0.015269 -0.073868 -0.008849
42 C 3 XY 0.428674 0.072160 -0.085032 -0.112450 -0.088009
43 C 3 XZ -0.512042 0.136578 0.153552 -0.018388 0.094847
44 C 3 YZ 0.408672 -0.027078 -0.053830 -0.046212 -0.057968
45 H 4 S 0.230766 -0.556377 0.022397 -0.121098 0.156590
46 H 4 S -0.649787 1.324838 0.123745 -0.150136 -0.323565
47 H 4 S 0.086153 -0.295418 0.224013 -0.078792 0.030744
48 H 4 X 0.213860 -0.416510 -0.045653 0.331105 -0.094328
49 H 4 Y -0.208799 0.022655 0.046103 -0.050076 0.038883
50 H 4 Z 0.196691 0.059092 -0.075008 -0.143215 -0.016958
51 C 5 S -0.000311 -0.002003 0.009302 0.004863 0.028175
52 C 5 S 0.014009 -0.003549 0.010644 0.016049 0.068381
53 C 5 X -0.065967 0.163784 -0.109136 0.220902 -0.222451
54 C 5 Y 0.004130 0.175608 0.053446 0.114724 -0.046762
55 C 5 Z -0.080632 -0.247119 -0.289049 -0.265770 0.100503
56 C 5 S -0.040669 -0.073397 -0.425929 -0.034371 -0.561446
57 C 5 X 0.605966 -0.562221 0.784959 0.622923 -0.439506
58 C 5 Y -0.480179 -0.189929 -0.004733 0.179519 -0.349985
59 C 5 Z 0.415044 0.525084 -0.180655 -0.650501 0.818518
60 C 5 S 0.985811 -0.405096 0.301020 0.155620 -0.838527
61 C 5 X 0.132867 -0.205157 0.908913 1.054072 -0.935637
62 C 5 Y -0.536353 0.013654 -0.085816 0.306012 -0.269311
63 C 5 Z 0.505471 0.168892 -0.425398 -0.994410 0.904844
64 C 5 XX 0.015296 0.125166 -0.456800 -0.498057 0.346689
65 C 5 YY 0.139075 -0.184114 -0.083009 0.090787 -0.041278
66 C 5 ZZ 0.033358 -0.016996 0.134338 0.519196 -0.371262
67 C 5 XY -0.087629 0.034892 0.391745 0.314024 -0.035139
68 C 5 XZ -0.188452 -0.155505 -0.352598 -0.077226 -0.091852
69 C 5 YZ -0.075839 0.147926 0.017278 -0.279112 0.550997
70 H 6 S -0.306490 -0.567885 -0.199839 0.110596 -0.306365
71 H 6 S 0.579519 1.274990 -0.299582 -1.635721 2.211650
72 H 6 S -0.008495 -0.316657 -0.202576 -0.209762 0.132523
73 H 6 X -0.364405 -0.097760 -0.297659 0.186979 -0.461913
74 H 6 Y 0.074390 -0.094288 0.278380 0.521261 -0.537009
75 H 6 Z 0.081044 0.295408 -0.274328 -0.822131 1.042946
76 H 7 S -0.333404 0.228864 -0.462643 -0.123819 0.060738
77 H 7 S 0.615382 -0.839586 1.806877 1.494083 -0.846992
78 H 7 S -0.162354 0.274200 0.002969 0.145585 -0.138533
79 H 7 X 0.205342 -0.362338 0.752203 0.814839 -0.407480
80 H 7 Y 0.080867 0.167500 -0.028028 -0.133600 0.233737
81 H 7 Z -0.350996 -0.081671 -0.488522 -0.252887 -0.124278
82 C 8 S 0.000250 0.002108 0.009273 -0.004045 0.028555
83 C 8 S -0.014137 0.003815 0.010716 -0.014441 0.069433
84 C 8 X 0.094703 -0.007845 -0.229944 -0.068011 -0.142764
85 C 8 Y -0.010583 0.190708 -0.027372 0.140444 0.076960
86 C 8 Z -0.044782 -0.286812 0.219093 -0.326725 -0.180092
87 C 8 S 0.040557 0.070544 -0.423398 0.014138 -0.564457
88 C 8 X -0.794423 0.237629 0.619813 -0.219225 0.030272
89 C 8 Y -0.352967 -0.258434 -0.129152 0.257563 0.382211
90 C 8 Z 0.090510 0.704513 0.527200 -0.845035 -0.896920
91 C 8 S -0.988078 0.397695 0.317509 -0.169886 -0.854176
92 C 8 X -0.427932 0.108100 0.647651 -0.437445 -0.382388
93 C 8 Y -0.486327 -0.013693 -0.061815 0.441667 0.375848
94 C 8 Z 0.374539 0.238080 0.815096 -1.331381 -1.182610
95 C 8 XX 0.074910 0.042155 -0.683544 0.370317 0.073701
96 C 8 YY -0.105385 0.157221 0.018665 -0.142881 0.000263
97 C 8 ZZ -0.158097 -0.124161 0.263874 -0.351258 -0.135389
98 C 8 XY -0.150677 0.130056 -0.241180 0.034945 -0.254037
99 C 8 XZ -0.107775 -0.172048 -0.100918 0.481228 0.446162
100 C 8 YZ 0.049090 -0.074779 -0.166758 0.325943 0.441131
101 H 9 S 0.332462 -0.227863 -0.464467 0.111551 0.057535
102 H 9 S -0.614230 0.836376 1.839594 -1.448087 -0.813210
103 H 9 S 0.161429 -0.274096 0.006785 -0.145542 -0.134968
104 H 9 X -0.014818 0.383595 0.472869 -0.623871 -0.440111
105 H 9 Y 0.098977 0.099916 -0.079623 -0.008793 -0.156624
106 H 9 Z -0.402497 0.089950 0.779567 -0.562934 -0.061189
107 H 10 S 0.306451 0.568538 -0.194738 -0.122673 -0.307653
108 H 10 S -0.575500 -1.266722 -0.351244 1.659842 2.187475
109 H 10 S 0.009207 0.317649 -0.207229 0.204167 0.127858
110 H 10 X 0.300151 -0.056566 -0.438019 0.270184 0.131718
111 H 10 Y 0.016564 -0.094958 -0.229496 0.515230 0.558492
112 H 10 Z 0.231352 0.299902 0.132905 -0.814631 -1.106961
86 87 88 89 90
2.6073 2.6503 2.6554 2.6953 2.7022
A A A A A
1 C 1 S 0.042661 -0.009022 0.018061 -0.037060 0.029827
2 C 1 S 0.114616 -0.028623 0.025956 -0.114981 0.092823
3 C 1 X -0.141824 -0.082644 -0.028236 0.093404 0.088578
4 C 1 Y 0.222372 0.499051 -0.173791 0.012290 -0.216804
5 C 1 Z -0.031073 0.309365 -0.111984 0.298146 -0.153162
6 C 1 S -0.835832 0.296471 -0.654146 0.488432 -0.117172
7 C 1 X -0.473372 0.416992 -0.579632 0.474890 -0.126014
8 C 1 Y -0.101933 -0.549871 0.151072 -0.015231 0.213797
9 C 1 Z -0.753215 -0.062128 -0.329119 0.163481 0.211295
10 C 1 S -0.054425 -1.423966 0.002287 1.818097 -2.621953
11 C 1 X -1.210581 0.637222 -0.884730 0.062791 0.622178
12 C 1 Y 0.545565 -0.249789 -0.137990 -0.223754 -0.279018
13 C 1 Z -1.575939 1.345240 -1.124166 0.736240 0.658691
14 C 1 XX -0.313231 0.039954 -0.316477 -0.134332 0.124897
15 C 1 YY 0.460657 -0.057880 0.015907 -0.492284 0.310593
16 C 1 ZZ 0.011345 -0.039112 -0.201476 0.122693 0.179754
17 C 1 XY 0.008293 -0.177605 -0.020762 -0.070636 -0.141090
18 C 1 XZ -0.484153 0.280489 -0.490026 0.375053 0.013304
19 C 1 YZ -0.018508 0.007399 -0.046795 -0.095770 0.206517
20 H 2 S -0.322323 0.109650 -0.279706 0.104470 0.096407
21 H 2 S 2.378085 -0.880761 1.980662 -1.374795 -0.118411
22 H 2 S 0.244469 -0.276993 0.135236 -0.239350 0.013114
23 H 2 X -0.846861 0.317869 -0.685829 0.640467 0.018839
24 H 2 Y 0.040141 0.108782 0.128314 -0.025807 0.004694
25 H 2 Z -0.849208 0.309300 -0.770158 0.545457 -0.086223
26 C 3 S -0.042628 0.008696 0.018549 -0.035939 -0.031097
27 C 3 S -0.114520 0.028279 0.027440 -0.111515 -0.097098
28 C 3 X 0.177100 0.021620 -0.045261 0.210856 -0.041337
29 C 3 Y 0.194171 0.485422 0.192812 -0.030345 -0.204180
30 C 3 Z 0.042085 0.331615 0.104371 -0.220513 -0.191395
31 C 3 S 0.835167 -0.282848 -0.662517 0.482954 0.130708
32 C 3 X 0.729218 -0.419381 -0.691252 0.490839 0.069096
33 C 3 Y -0.208594 -0.472907 -0.050937 -0.079124 0.193632
34 C 3 Z -0.476374 -0.258823 0.030295 0.050240 0.255090
35 C 3 S 0.049220 1.424153 0.011721 1.728606 2.693301
36 C 3 X 1.845348 -1.162131 -1.268986 0.439639 -0.874381
37 C 3 Y 0.271457 -0.093253 0.327659 0.185143 -0.133384
38 C 3 Z -0.866439 0.908100 0.648717 -0.632711 0.289727
39 C 3 XX 0.553296 -0.241267 -0.606153 0.188194 -0.159901
40 C 3 YY -0.434349 0.103678 -0.003189 -0.492841 -0.297268
41 C 3 ZZ -0.277189 0.206703 0.113363 -0.177219 -0.183143
42 C 3 XY -0.192888 -0.102908 0.148784 -0.011837 -0.063167
43 C 3 XZ -0.149957 0.111249 0.248058 -0.349235 -0.022160
44 C 3 YZ 0.037693 -0.109992 -0.079682 -0.001775 -0.256396
45 H 4 S 0.321552 -0.102713 -0.280157 0.108348 -0.092907
46 H 4 S -2.376627 0.838169 1.999765 -1.375210 0.080651
47 H 4 S -0.244243 0.274640 0.142752 -0.237148 -0.021468
48 H 4 X 1.126127 -0.378571 -0.973900 0.804854 0.043119
49 H 4 Y -0.135405 0.171940 0.022569 -0.101859 0.000327
50 H 4 Z -0.394299 0.136054 0.393776 -0.207789 -0.089738
51 C 5 S 0.014109 0.023273 0.029888 0.045422 0.065063
52 C 5 S 0.039928 0.058190 0.077461 0.128587 0.174640
53 C 5 X -0.055943 0.150063 0.201809 0.225653 0.061567
54 C 5 Y 0.204678 0.377523 -0.029280 -0.195912 -0.269786
55 C 5 Z 0.050552 0.296277 0.223723 -0.055728 -0.020610
56 C 5 S -0.126799 -0.496312 -0.489193 -0.609634 -1.118814
57 C 5 X -0.314450 0.102357 0.306631 0.242080 0.288955
58 C 5 Y -0.288862 -0.496495 -0.150866 -0.127726 -0.085474
59 C 5 Z 0.311889 -0.331643 -0.247180 0.298479 0.362658
60 C 5 S 0.087258 -0.984699 -1.544589 -1.705956 -2.429886
61 C 5 X -0.848477 0.467446 0.758410 -0.263241 0.076018
62 C 5 Y -0.239654 0.368906 0.308139 0.000999 0.002053
63 C 5 Z 0.811293 -0.430682 -0.837730 0.076534 -0.129553
64 C 5 XX 0.316491 -0.128615 -0.296037 -0.120381 -0.127026
65 C 5 YY -0.063234 -0.000769 0.241089 0.440225 0.430919
66 C 5 ZZ -0.036850 0.074368 0.105507 0.138523 0.001386
67 C 5 XY 0.044615 0.232435 0.083417 0.053649 0.046186
68 C 5 XZ -0.076564 0.123275 0.401242 0.415201 0.362673
69 C 5 YZ 0.250967 0.099146 0.122415 0.114487 0.353843
70 H 6 S -0.183528 -0.019284 0.205553 -0.056871 -0.075296
71 H 6 S 1.013350 0.123628 -0.193957 0.764382 1.225757
72 H 6 S 0.093562 -0.053643 -0.060395 0.089875 0.110813
73 H 6 X -0.195663 -0.094759 -0.000675 -0.086340 -0.253419
74 H 6 Y -0.101719 -0.052886 -0.127312 -0.250162 -0.421255
75 H 6 Z 0.332220 0.220849 0.243198 0.350606 0.712184
76 H 7 S 0.142507 -0.203159 -0.075123 0.095551 -0.101961
77 H 7 S -0.890489 1.086392 1.390252 0.670003 1.178825
78 H 7 S -0.110186 -0.070845 0.265391 0.109899 0.229286
79 H 7 X -0.345649 0.483207 0.753625 0.631141 0.740598
80 H 7 Y 0.166476 0.055893 -0.187312 -0.141111 -0.160774
81 H 7 Z 0.015152 -0.145202 -0.119573 -0.138632 -0.279574
82 C 8 S -0.014193 -0.023887 0.029845 0.047690 -0.063131
83 C 8 S -0.040107 -0.059778 0.077467 0.134710 -0.169176
84 C 8 X 0.062573 -0.205389 0.277395 0.211286 -0.080000
85 C 8 Y 0.193191 0.409404 -0.004165 0.166052 -0.250939
86 C 8 Z 0.078941 0.217226 -0.105155 0.158746 -0.052859
87 C 8 S 0.127067 0.505600 -0.485876 -0.646854 1.090898
88 C 8 X 0.095637 -0.035344 0.193659 0.381481 -0.416325
89 C 8 Y -0.325901 -0.485461 0.096484 0.073703 -0.013516
90 C 8 Z 0.410482 -0.374315 0.353225 -0.164654 0.187975
91 C 8 S -0.082132 1.017287 -1.540673 -1.789814 2.350988
92 C 8 X 0.362353 -0.173360 0.254348 -0.199110 -0.021687
93 C 8 Y -0.348529 0.435228 -0.389870 0.039577 0.010005
94 C 8 Z 1.096311 -0.604293 1.062023 -0.178421 -0.155889
95 C 8 XX -0.147129 0.077413 0.025848 0.195146 -0.087559
96 C 8 YY 0.023999 -0.076830 0.264600 0.468134 -0.437327
97 C 8 ZZ -0.093661 0.053004 -0.235909 -0.192405 0.237235
98 C 8 XY 0.201381 0.231506 -0.065789 -0.039644 0.121661
99 C 8 XZ -0.234982 0.188750 -0.412695 -0.363431 0.216124
100 C 8 YZ -0.164896 -0.022513 0.168715 0.182333 -0.363326
101 H 9 S -0.143572 0.205296 -0.072022 0.091888 0.107660
102 H 9 S 0.898285 -1.123414 1.379216 0.711357 -1.155342
103 H 9 S 0.110889 0.064063 0.269464 0.118196 -0.224008
104 H 9 X 0.330875 -0.373450 0.645475 0.542194 -0.541335
105 H 9 Y 0.106827 0.128676 0.065578 0.040202 -0.043398
106 H 9 Z 0.172004 -0.349426 0.440238 0.424436 -0.563920
107 H 10 S 0.185453 0.014460 0.204360 -0.060835 0.075965
108 H 10 S -1.023394 -0.111706 -0.190140 0.805084 -1.188594
109 H 10 S -0.094016 0.055217 -0.058919 0.093227 -0.106285
110 H 10 X 0.009826 -0.022825 0.125980 0.122798 -0.147785
111 H 10 Y -0.122754 -0.059769 0.116201 0.260522 -0.416179
112 H 10 Z 0.384875 0.238009 -0.211915 -0.367277 0.715017
91 92 93 94 95
2.7576 2.8303 2.8723 2.8867 2.9753
A A A A A
1 C 1 S -0.024878 0.006202 0.001027 0.018850 0.048947
2 C 1 S -0.069675 0.020748 0.003787 0.087895 0.175586
3 C 1 X 0.110888 0.238092 0.292860 0.216561 -0.211601
4 C 1 Y -0.344290 0.203918 -0.442724 -0.524265 0.346898
5 C 1 Z -0.104681 0.037292 -0.256567 -0.043801 0.502733
6 C 1 S 0.451779 -0.136656 -0.061146 -0.063710 -0.505582
7 C 1 X 0.021034 0.181187 -0.172088 -0.212416 0.321360
8 C 1 Y 0.363344 -0.047752 0.758274 0.679955 -0.492927
9 C 1 Z 0.274239 -0.116849 0.220669 0.129159 -0.658136
10 C 1 S 0.160837 -0.124572 -0.225269 -0.457822 -0.744303
11 C 1 X 0.376811 -0.491285 -0.036203 0.354752 0.025036
12 C 1 Y -0.131734 -0.554189 -0.473311 -0.200180 0.367304
13 C 1 Z 0.298565 0.971947 0.248577 -0.006865 0.289735
14 C 1 XX -0.044583 -0.575044 -0.252843 0.713700 0.526876
15 C 1 YY 0.072752 0.168870 -0.131112 0.094204 0.324915
16 C 1 ZZ -0.213918 0.460405 0.344420 0.137437 0.456280
17 C 1 XY 0.213528 -0.283741 -0.254153 0.038226 0.052084
18 C 1 XZ 0.270286 0.379787 -0.049165 0.375050 0.336313
19 C 1 YZ -0.045777 -0.213954 -0.154139 0.200262 0.233818
20 H 2 S 0.102911 -0.093963 -0.030995 -0.131967 -0.203757
21 H 2 S -0.673001 -0.197942 0.025772 -0.363557 0.016569
22 H 2 S -0.129964 -0.152427 -0.020775 -0.025981 0.058971
23 H 2 X 0.217675 0.354521 0.132771 0.126633 0.028467
24 H 2 Y -0.112991 0.189840 0.061130 -0.201590 -0.046261
25 H 2 Z 0.282910 -0.092077 -0.164426 0.346883 0.112085
26 C 3 S -0.024839 -0.006301 -0.001428 0.018645 0.048880
27 C 3 S -0.069545 -0.021252 -0.005567 0.087191 0.175359
28 C 3 X 0.110202 -0.194006 -0.225404 0.255501 -0.027373
29 C 3 Y 0.325671 0.238995 -0.404221 0.476833 -0.325944
30 C 3 Z 0.156293 -0.063041 -0.377425 0.146884 -0.558408
31 C 3 S 0.451157 0.136679 0.063069 -0.060370 -0.504920
32 C 3 X 0.076012 -0.117277 0.186747 -0.243559 0.080418
33 C 3 Y -0.373219 -0.017135 0.736036 -0.627261 0.458212
34 C 3 Z -0.252032 -0.184335 0.305865 -0.230286 0.751436
35 C 3 S 0.162472 0.124993 0.236039 -0.448868 -0.739448
36 C 3 X 0.482417 -0.081378 -0.159717 0.340139 0.083052
37 C 3 Y 0.055430 -0.592116 -0.464111 0.126901 -0.377334
38 C 3 Z -0.098128 1.066880 0.217788 0.178335 -0.263154
39 C 3 XX 0.057086 0.001488 0.071153 0.802019 0.688120
40 C 3 YY 0.130437 -0.058985 0.213680 0.142081 0.364645
41 C 3 ZZ -0.372569 -0.002473 -0.263237 -0.002029 0.253774
42 C 3 XY -0.164506 -0.408745 -0.291762 -0.270901 -0.216344
43 C 3 XZ -0.115184 0.691244 0.231428 0.058570 -0.146859
44 C 3 YZ -0.096409 -0.055340 0.004181 0.160703 0.218394
45 H 4 S 0.102662 0.094373 0.033389 -0.130898 -0.203669
46 H 4 S -0.670559 0.201137 -0.021103 -0.362135 0.018277
47 H 4 S -0.129332 0.152304 0.020540 -0.025191 0.059460
48 H 4 X 0.333545 -0.244251 -0.040204 0.294308 0.080824
49 H 4 Y 0.064348 0.241658 0.073353 0.166613 0.036768
50 H 4 Z -0.154934 -0.228287 -0.199290 -0.253725 -0.086826
51 C 5 S -0.000788 -0.028673 -0.016981 0.004858 0.014997
52 C 5 S -0.013732 -0.126849 -0.072994 0.011489 0.060140
53 C 5 X 0.192423 -0.362202 0.023838 -0.329017 -0.005590
54 C 5 Y 0.645345 -0.175640 0.520190 -0.323548 0.174098
55 C 5 Z 0.350236 -0.305356 0.341451 0.098500 0.387540
56 C 5 S -0.091876 -0.016841 0.026087 -0.156488 -0.171828
57 C 5 X -0.184783 0.344084 -0.086682 0.452571 0.023616
58 C 5 Y -0.793555 0.424041 -0.566970 0.538605 -0.193552
59 C 5 Z -0.435239 0.189872 -0.615512 -0.283950 -0.635618
60 C 5 S 0.222076 1.329152 0.550709 0.359280 0.210628
61 C 5 X 0.003046 0.478013 0.254071 -0.021964 0.106852
62 C 5 Y 0.068769 -0.350193 0.238415 -0.293210 0.051427
63 C 5 Z 0.420521 -0.093770 0.122735 0.115284 0.331787
64 C 5 XX -0.121832 -0.305481 -0.213544 0.353289 0.431276
65 C 5 YY -0.074600 -0.660941 -0.189893 -0.199543 0.218473
66 C 5 ZZ -0.061282 -0.410137 -0.364160 -0.221571 -0.161061
67 C 5 XY 0.040068 0.320663 0.040260 -0.056411 -0.154372
68 C 5 XZ -0.121939 -0.314294 -0.268644 -0.001336 -0.068585
69 C 5 YZ 0.078768 0.190555 0.129093 0.285238 0.110859
70 H 6 S -0.097956 -0.079120 0.033674 0.204805 0.133971
71 H 6 S 0.293593 0.121718 -0.082292 -0.274807 -0.260344
72 H 6 S 0.010541 -0.168266 -0.040723 0.213121 0.179731
73 H 6 X -0.091819 -0.304273 -0.118658 -0.154489 -0.055165
74 H 6 Y 0.097277 0.031055 0.089710 0.048227 0.054093
75 H 6 Z 0.107740 0.024034 0.030801 -0.018454 -0.065340
76 H 7 S -0.064926 -0.275959 -0.166731 -0.265573 -0.185026
77 H 7 S 0.150656 0.617989 0.379115 0.362611 0.071416
78 H 7 S -0.057174 -0.140538 -0.195564 -0.168582 -0.038700
79 H 7 X 0.114778 0.120790 0.097028 0.064837 -0.023413
80 H 7 Y 0.079659 0.090345 0.050423 -0.126212 -0.062314
81 H 7 Z -0.057582 -0.225483 -0.036843 0.110161 0.168946
82 C 8 S -0.000738 0.028340 0.016885 0.005253 0.014915
83 C 8 S -0.013594 0.125742 0.072718 0.013365 0.059932
84 C 8 X 0.214619 0.423641 -0.078886 -0.193393 0.134020
85 C 8 Y -0.681348 -0.247718 0.523276 0.376738 -0.185556
86 C 8 Z -0.256910 -0.121922 0.320733 -0.214553 -0.357806
87 C 8 S -0.092201 0.020679 -0.023441 -0.155756 -0.170624
88 C 8 X -0.219730 -0.315933 0.246224 0.188939 -0.222057
89 C 8 Y 0.829724 0.486132 -0.586441 -0.602243 0.211774
90 C 8 Z 0.341417 0.034574 -0.545223 0.422885 0.589199
91 C 8 S 0.222021 -1.323749 -0.556995 0.345294 0.214228
92 C 8 X 0.174277 -0.441018 -0.240338 0.072563 0.230182
93 C 8 Y -0.083211 -0.270539 0.277046 0.291142 -0.080096
94 C 8 Z -0.382269 -0.303000 0.011209 -0.104324 -0.256064
95 C 8 XX -0.209959 0.647023 0.443369 0.219153 0.294128
96 C 8 YY -0.059875 0.548019 0.176187 -0.175828 0.185924
97 C 8 ZZ 0.012862 0.174722 0.148254 -0.089298 0.008145
98 C 8 XY -0.045926 0.383545 0.054883 -0.162801 0.062535
99 C 8 XZ 0.053895 -0.228330 -0.249697 0.295169 0.338295
100 C 8 YZ 0.041992 0.025666 -0.060605 0.228690 0.121390
101 H 9 S -0.064513 0.276991 0.171042 -0.261571 -0.184706
102 H 9 S 0.149126 -0.619679 -0.384524 0.351157 0.069766
103 H 9 S -0.056705 0.140941 0.198141 -0.165334 -0.038982
104 H 9 X 0.062938 0.004877 -0.062954 0.124517 0.062375
105 H 9 Y -0.095370 0.099742 0.062703 0.111053 0.058971
106 H 9 Z 0.098418 -0.251474 -0.072200 -0.069814 -0.160053
107 H 10 S -0.098145 0.077761 -0.037289 0.205058 0.134226
108 H 10 S 0.295740 -0.121420 0.087236 -0.275655 -0.259743
109 H 10 S 0.011353 0.165141 0.036533 0.214851 0.180014
110 H 10 X -0.050445 0.264010 0.109331 -0.148936 -0.085845
111 H 10 Y -0.083917 -0.019918 0.069776 -0.020613 -0.041528
112 H 10 Z -0.141533 0.155953 0.083351 -0.049084 0.032861
96 97 98 99 100
3.0579 3.1200 3.1395 3.2816 3.4930
A A A A A
1 C 1 S -0.092905 -0.026435 -0.069354 0.022119 -0.044967
2 C 1 S -0.313672 -0.111983 -0.257423 0.105978 -0.154189
3 C 1 X 0.132229 -0.216255 -0.034923 -0.256313 -0.508194
4 C 1 Y 0.416340 -0.209276 -0.030093 0.190499 -0.229517
5 C 1 Z -0.207801 0.424781 -0.032998 -0.256785 -0.030100
6 C 1 S 0.887849 0.394011 0.796634 -0.082352 0.611544
7 C 1 X -0.221933 -0.111905 -0.220681 0.488696 0.784560
8 C 1 Y -0.440764 0.122813 -0.051063 -0.248071 0.333896
9 C 1 Z -0.055438 -0.592060 -0.016760 0.367346 0.089014
10 C 1 S 0.841941 0.135116 0.942198 -1.055364 0.298546
11 C 1 X -0.498135 0.011597 -0.587345 0.252239 -0.370871
12 C 1 Y 0.236541 -0.118232 -0.171393 -0.210127 -0.204734
13 C 1 Z -0.858753 0.247247 0.114411 0.641119 -0.179492
14 C 1 XX -0.587932 -0.298366 -1.027249 0.231293 -0.476797
15 C 1 YY -0.871439 -0.289431 -0.484040 0.436550 -0.357494
16 C 1 ZZ -0.814590 -0.257133 -0.480650 0.525023 -0.299526
17 C 1 XY 0.058544 -0.026949 -0.071489 0.355227 -0.206483
18 C 1 XZ 0.076200 -0.131394 -0.138796 -0.766335 0.108213
19 C 1 YZ 0.145663 0.037159 -0.144552 -0.341285 0.050473
20 H 2 S -0.183847 0.120186 0.119410 0.361125 -0.155885
21 H 2 S 0.778250 0.223373 0.340534 -0.708939 0.078495
22 H 2 S -0.047868 -0.150550 -0.123757 0.148674 0.071819
23 H 2 X -0.207444 -0.142798 -0.009134 0.125403 0.066386
24 H 2 Y -0.047830 0.046474 0.123020 0.037094 0.024292
25 H 2 Z -0.048807 -0.173235 -0.341898 0.030926 0.065505
26 C 3 S -0.092944 -0.026722 0.069218 -0.022220 -0.044669
27 C 3 S -0.313800 -0.113017 0.256876 -0.106313 -0.153151
28 C 3 X -0.042832 0.027749 0.040964 0.369943 -0.421815
29 C 3 Y -0.424333 0.225899 -0.035227 0.135578 0.310253
30 C 3 Z 0.228292 -0.467726 -0.018080 -0.113258 -0.182933
31 C 3 S 0.888506 0.397246 -0.794106 0.084129 0.608088
32 C 3 X -0.146989 -0.376708 0.190689 -0.634004 0.673106
33 C 3 Y 0.473792 -0.079539 -0.088464 -0.148864 -0.460704
34 C 3 Z -0.029620 0.479274 0.081178 0.109526 0.245213
35 C 3 S 0.840112 0.137986 -0.944349 1.057358 0.289065
36 C 3 X -0.852728 0.135433 0.444186 -0.536407 -0.364707
37 C 3 Y -0.114425 0.108485 -0.263158 -0.139019 0.269292
38 C 3 Z 0.543310 -0.218079 0.351126 0.457829 0.008708
39 C 3 XX -0.621576 -0.380723 0.963714 0.265342 -0.318815
40 C 3 YY -0.836555 -0.298245 0.529541 -0.501749 -0.412536
41 C 3 ZZ -0.816607 -0.173740 0.495125 -0.958232 -0.394406
42 C 3 XY -0.168480 0.023978 -0.229241 0.040767 0.160031
43 C 3 XZ 0.067395 0.067562 0.170952 -0.251471 -0.115110
44 C 3 YZ 0.093246 0.027822 0.071245 0.534547 0.157677
45 H 4 S -0.183686 0.121393 -0.119050 -0.361028 -0.154883
46 H 4 S 0.777708 0.223659 -0.339495 0.708474 0.077168
47 H 4 S -0.048432 -0.150743 0.122238 -0.149072 0.071032
48 H 4 X -0.196726 -0.209832 0.176206 -0.118070 0.082740
49 H 4 Y 0.083534 -0.016217 0.106691 0.058437 -0.037805
50 H 4 Z -0.044301 0.093913 -0.298822 -0.024847 -0.030743
51 C 5 S -0.001323 -0.094379 0.081682 -0.016250 0.018891
52 C 5 S -0.013175 -0.353267 0.309192 -0.050197 0.118734
53 C 5 X -0.246851 0.041889 -0.244537 -0.220444 0.340911
54 C 5 Y 0.016904 -0.099056 0.026589 -0.175766 -0.355004
55 C 5 Z 0.166501 0.063198 0.000973 0.309974 0.276856
56 C 5 S 0.045310 1.032149 -0.894065 0.263007 0.298148
57 C 5 X 0.545965 0.112240 0.124699 0.694167 -0.553803
58 C 5 Y -0.022928 -0.060960 0.279526 0.146985 0.565207
59 C 5 Z -0.343853 0.110597 -0.319299 -0.497356 -0.414668
60 C 5 S -0.692409 1.023437 -0.004010 -0.163212 -0.621007
61 C 5 X 0.438505 -0.062024 0.162450 0.179796 0.109070
62 C 5 Y 0.335126 -0.058291 -0.113701 0.041086 -0.053060
63 C 5 Z -0.759542 0.064369 -0.044074 -0.159335 -0.068622
64 C 5 XX 0.076188 -0.915989 1.068461 0.429706 0.891554
65 C 5 YY 0.004453 -0.896504 0.659520 -0.218889 0.331312
66 C 5 ZZ -0.242980 -1.023804 0.787695 -0.435818 0.723895
67 C 5 XY -0.032940 0.088960 -0.082809 -0.296960 -0.039111
68 C 5 XZ 0.036710 0.033463 -0.138286 0.061698 -0.418372
69 C 5 YZ 0.157503 0.228370 -0.050799 0.259844 -0.251647
70 H 6 S 0.251903 0.169326 -0.024035 0.237715 -0.248233
71 H 6 S -0.568093 0.280966 -0.642727 -0.401576 -0.700102
72 H 6 S -0.049729 -0.227981 0.230374 0.142905 0.160773
73 H 6 X -0.102775 -0.182130 0.082240 -0.153896 0.141256
74 H 6 Y 0.058050 -0.085201 0.187036 0.102016 0.312700
75 H 6 Z -0.045753 0.221219 -0.305166 -0.044883 -0.518998
76 H 7 S -0.160621 0.095230 -0.154153 -0.255885 -0.275121
77 H 7 S 0.814610 0.204961 -0.213928 0.501368 -0.696450
78 H 7 S 0.004901 -0.258155 0.152533 -0.127561 0.204171
79 H 7 X 0.207336 0.184841 -0.237642 0.093933 -0.635475
80 H 7 Y -0.093447 0.007970 -0.014082 -0.148603 0.145083
81 H 7 Z 0.026253 -0.103118 0.167964 0.139142 0.148700
82 C 8 S -0.001371 -0.094052 -0.082088 0.016183 0.019080
83 C 8 S -0.013329 -0.352064 -0.310755 0.049942 0.119716
84 C 8 X -0.149175 0.079259 0.220224 0.031974 0.485629
85 C 8 Y 0.018114 0.088673 -0.013881 -0.197604 0.284177
86 C 8 Z -0.257365 -0.035442 0.108175 0.367338 -0.089826
87 C 8 S 0.045553 1.028670 0.898980 -0.261803 0.298206
88 C 8 X 0.338308 0.158537 0.076461 -0.374842 -0.771874
89 C 8 Y -0.055345 0.034128 0.282400 0.241211 -0.450377
90 C 8 Z 0.547004 -0.045536 -0.330092 -0.742602 0.114493
91 C 8 S -0.690759 1.025791 0.011195 0.162290 -0.630180
92 C 8 X 0.003499 -0.014860 -0.141959 -0.083115 0.075559
93 C 8 Y -0.373967 0.066747 -0.084971 0.064530 0.035710
94 C 8 Z 0.861640 -0.081223 -0.115439 -0.220059 0.111590
95 C 8 XX 0.026642 -0.961990 -0.944933 -0.333657 0.612475
96 C 8 YY 0.007001 -0.854204 -0.646474 0.267549 0.317678
97 C 8 ZZ -0.197133 -1.010688 -0.936979 0.289330 1.030126
98 C 8 XY -0.049455 -0.169557 -0.035196 -0.028613 0.081073
99 C 8 XZ 0.145566 0.051671 -0.208265 -0.413886 0.297082
100 C 8 YZ 0.143164 0.166357 0.058391 -0.301135 -0.296338
101 H 9 S -0.160883 0.093735 0.153958 0.255779 -0.276286
102 H 9 S 0.815219 0.206170 0.215814 -0.501248 -0.700352
103 H 9 S 0.005321 -0.257607 -0.153660 0.127635 0.206167
104 H 9 X 0.210937 0.117291 0.135642 -0.168362 -0.524979
105 H 9 Y 0.056307 -0.034829 -0.047772 -0.125488 -0.041854
106 H 9 Z 0.069895 0.172175 0.254876 0.078714 -0.417573
107 H 10 S 0.252292 0.169040 0.023822 -0.237986 -0.248963
108 H 10 S -0.567885 0.276943 0.643092 0.401432 -0.704509
109 H 10 S -0.049489 -0.226130 -0.230640 -0.143031 0.162188
110 H 10 X -0.120336 -0.051743 0.090000 0.171862 -0.153785
111 H 10 Y -0.038058 0.104642 0.186122 0.072802 -0.313293
112 H 10 Z -0.005818 -0.273919 -0.304348 0.030345 0.520379
101 102 103 104 105
3.5298 3.5982 3.6709 3.7863 3.8032
A A A A A
1 C 1 S -0.027956 0.019351 -0.053081 -0.004327 -0.024331
2 C 1 S -0.079742 0.120506 -0.229432 -0.035765 -0.111251
3 C 1 X -0.594420 -0.292754 0.237212 0.036132 0.004550
4 C 1 Y -0.226784 0.165446 -0.020865 -0.074379 0.086232
5 C 1 Z 0.045457 -0.537301 0.283515 0.170853 -0.138663
6 C 1 S 0.448871 0.125537 0.295975 -0.088139 0.137325
7 C 1 X 0.889690 0.631586 -0.537098 -0.043601 0.040520
8 C 1 Y 0.284609 -0.457766 0.281771 0.179818 -0.160078
9 C 1 Z 0.020093 1.365741 -1.091609 -0.365080 0.302960
10 C 1 S 0.639368 -0.216061 0.650511 0.205063 0.500148
11 C 1 X -0.951013 -0.258995 0.293783 -0.004807 -0.394086
12 C 1 Y -0.119007 0.018536 0.134871 -0.090016 -0.018690
13 C 1 Z -0.181797 -0.346622 -0.117203 0.159245 -0.087247
14 C 1 XX -0.173015 0.831978 -1.298043 -0.351766 -0.491001
15 C 1 YY -0.142814 0.233975 -0.413319 -0.079880 -0.302054
16 C 1 ZZ -0.015370 0.770493 -0.996825 -0.200796 -0.546755
17 C 1 XY -0.033741 0.161152 -0.056473 -0.084736 -0.084055
18 C 1 XZ 0.065575 0.547245 -0.637318 -0.197383 -0.086038
19 C 1 YZ -0.040502 -0.102971 0.173325 0.005331 0.161157
20 H 2 S -0.167110 -0.547410 0.530264 0.133433 0.011470
21 H 2 S -0.044377 -0.874259 1.048354 0.300752 0.347687
22 H 2 S 0.175334 0.351609 -0.339494 -0.089259 0.015896
23 H 2 X 0.161547 0.742703 -0.757224 -0.216944 -0.133250
24 H 2 Y -0.035165 -0.020299 -0.000385 0.021429 0.003137
25 H 2 Z 0.168406 0.606406 -0.699766 -0.201389 -0.155479
26 C 3 S 0.028259 0.019510 0.053076 -0.002962 0.024591
27 C 3 S 0.080697 0.121125 0.229348 -0.029469 0.113377
28 C 3 X 0.472113 -0.520773 -0.334955 0.121575 0.065092
29 C 3 Y -0.323213 -0.093519 0.029842 0.066050 0.075806
30 C 3 Z 0.291122 0.350272 0.150524 -0.142675 -0.114715
31 C 3 S -0.453551 0.123937 -0.296529 -0.095553 -0.132195
32 C 3 X -0.754806 1.231353 0.993142 -0.235739 -0.185337
33 C 3 Y 0.432943 0.292979 0.145452 -0.165804 -0.126860
34 C 3 Z -0.357900 -0.938059 -0.735721 0.318156 0.228595
35 C 3 S -0.640900 -0.216929 -0.649708 0.175301 -0.512116
36 C 3 X 0.903889 -0.383368 -0.184392 0.101268 0.378124
37 C 3 Y -0.285185 0.038856 0.177046 0.078655 -0.093041
38 C 3 Z 0.244461 0.197908 -0.229243 -0.136943 0.101291
39 C 3 XX 0.085835 1.143808 1.647120 -0.394175 0.576613
40 C 3 YY 0.157360 0.297875 0.450706 -0.095814 0.329937
41 C 3 ZZ 0.093723 0.400803 0.608334 -0.066320 0.470929
42 C 3 XY -0.041912 -0.264875 -0.205289 0.136696 -0.058309
43 C 3 XZ 0.113420 -0.339693 -0.285892 0.055961 -0.110943
44 C 3 YZ 0.004527 -0.114759 -0.143022 0.022957 -0.176346
45 H 4 S 0.168871 -0.548369 -0.528964 0.132022 -0.018339
46 H 4 S 0.044817 -0.876615 -1.047401 0.280258 -0.363342
47 H 4 S -0.176192 0.352477 0.338323 -0.090120 -0.010643
48 H 4 X -0.223726 0.926160 0.972484 -0.271494 0.201076
49 H 4 Y -0.000687 -0.127776 -0.153773 0.021648 -0.026489
50 H 4 Z 0.080530 -0.222677 -0.299911 0.081051 -0.086452
51 C 5 S -0.012690 -0.039481 -0.045031 0.009548 -0.012428
52 C 5 S -0.088246 -0.160741 -0.188694 0.042620 -0.051201
53 C 5 X -0.416517 0.038597 -0.032459 -0.569692 0.575109
54 C 5 Y 0.361410 -0.140753 -0.157761 -0.086872 0.084321
55 C 5 Z -0.306800 0.234300 0.193563 0.440200 -0.445590
56 C 5 S -0.277796 0.341197 0.281656 -0.017619 0.100857
57 C 5 X 0.761396 0.072630 0.196211 1.731280 -1.784171
58 C 5 Y -0.642552 0.293050 0.332495 0.258097 -0.265604
59 C 5 Z 0.526214 -0.573900 -0.486852 -1.338083 1.389116
60 C 5 S 1.051847 -0.009230 0.142949 -0.146480 0.436215
61 C 5 X -0.085146 0.048583 -0.198227 -0.360238 0.432295
62 C 5 Y -0.042517 0.027460 -0.099182 -0.030909 0.021420
63 C 5 Z 0.022378 -0.058662 0.227803 0.249226 -0.305254
64 C 5 XX -0.692452 -0.983470 -0.998668 -0.571298 0.609747
65 C 5 YY -0.244582 -0.329884 -0.520535 0.320438 -0.359282
66 C 5 ZZ -0.598196 -0.385342 -0.608672 0.791347 -0.840814
67 C 5 XY -0.053496 0.272286 0.235026 0.259574 -0.278076
68 C 5 XZ 0.439368 0.059420 0.158213 0.063906 -0.045449
69 C 5 YZ 0.218538 0.093251 0.235357 -0.584422 0.674662
70 H 6 S 0.281614 -0.102746 -0.038814 -0.559612 0.644660
71 H 6 S 0.542579 0.087989 0.369488 -0.811260 0.729486
72 H 6 S -0.141752 -0.055142 -0.005191 0.302955 -0.353452
73 H 6 X -0.142076 0.062873 -0.011888 0.268388 -0.287645
74 H 6 Y -0.264508 -0.043781 -0.099684 0.403384 -0.400368
75 H 6 Z 0.474284 0.030105 0.162150 -0.727808 0.754109
76 H 7 S 0.258449 0.275470 0.245958 0.570377 -0.545912
77 H 7 S 0.640240 0.439528 0.472907 0.598741 -0.679078
78 H 7 S -0.288845 -0.084142 -0.206437 -0.243696 0.303822
79 H 7 X 0.577644 0.409690 0.484508 0.691800 -0.724520
80 H 7 Y -0.125681 -0.068006 -0.117555 -0.103883 0.099896
81 H 7 Z -0.141115 -0.139760 -0.122967 -0.240871 0.272104
82 C 8 S 0.012622 -0.039430 0.045101 0.010279 0.011872
83 C 8 S 0.087625 -0.160490 0.188937 0.045436 0.048508
84 C 8 X 0.559075 0.159694 -0.082127 -0.315629 -0.283062
85 C 8 Y 0.272711 0.123398 -0.153761 0.173379 0.152600
86 C 8 Z -0.082234 -0.188351 0.181857 -0.677480 -0.609546
87 C 8 S 0.274068 0.341427 -0.283095 -0.026890 -0.103150
88 C 8 X -1.004295 -0.233922 0.093418 0.959601 0.874012
89 C 8 Y -0.481097 -0.279169 0.342822 -0.520786 -0.477386
90 C 8 Z 0.119655 0.535855 -0.510296 2.058633 1.896213
91 C 8 S -1.047655 -0.009003 -0.142482 -0.170172 -0.425666
92 C 8 X 0.057822 0.013888 0.059160 -0.219555 -0.233256
93 C 8 Y -0.055643 -0.032752 -0.121755 0.085542 0.076281
94 C 8 Z 0.053789 0.073714 0.285210 -0.405317 -0.436998
95 C 8 XX 0.380606 -0.893865 0.898170 -0.257448 -0.253838
96 C 8 YY 0.251746 -0.263099 0.449986 0.352093 0.346855
97 C 8 ZZ 0.890314 -0.538075 0.781309 0.474314 0.459248
98 C 8 XY 0.010156 -0.162187 0.231092 0.175045 0.190645
99 C 8 XZ 0.267914 -0.317564 0.262796 -0.799023 -0.749985
100 C 8 YZ -0.296824 0.028035 -0.167296 -0.558542 -0.575704
101 H 9 S -0.255683 0.274993 -0.245936 0.601723 0.511580
102 H 9 S -0.634832 0.438899 -0.474035 0.638227 0.644543
103 H 9 S 0.287164 -0.083352 0.205900 -0.261096 -0.288641
104 H 9 X -0.466842 0.312840 -0.395521 0.557367 0.509779
105 H 9 Y -0.031817 0.003302 -0.038938 -0.004840 -0.011985
106 H 9 Z -0.378999 0.305531 -0.325658 0.552888 0.531575
107 H 10 S -0.278805 -0.103205 0.039546 -0.593688 -0.608329
108 H 10 S -0.537689 0.086568 -0.368386 -0.850005 -0.679275
109 H 10 S 0.140910 -0.055088 0.005871 0.321992 0.333855
110 H 10 X -0.123740 0.075294 -0.076479 -0.154631 -0.131945
111 H 10 Y -0.263592 0.030699 -0.093361 -0.436416 -0.387498
112 H 10 Z 0.475145 0.002746 0.146809 0.799360 0.741473
106 107 108 109 110
4.1504 4.2277 4.4457 26.4859 26.4891
A A A A A
1 C 1 S 0.028722 -0.001346 -0.008182 -0.888987 -0.907566
2 C 1 S 0.166495 -0.063459 -0.029254 1.080838 1.102182
3 C 1 X 0.337875 -0.593873 0.567065 0.001354 0.006949
4 C 1 Y -0.177321 -0.273510 0.474498 -0.000914 -0.000384
5 C 1 Z 0.635651 0.001136 -0.518984 0.007014 0.003067
6 C 1 S -0.053019 -0.608898 0.560780 -0.482755 -0.529408
7 C 1 X -1.614414 2.911088 -2.663312 0.071199 0.046176
8 C 1 Y 0.152751 1.289765 -2.010705 0.056999 0.021089
9 C 1 Z -1.714333 -0.062229 1.856895 -0.062379 0.005614
10 C 1 S -0.486526 0.184345 0.347581 -0.399787 -0.188156
11 C 1 X 0.434827 -0.353387 0.457987 0.063471 0.021038
12 C 1 Y -0.130167 -0.113648 0.435720 -0.060878 0.009916
13 C 1 Z 0.534047 -0.145873 -0.565440 0.117423 0.050552
14 C 1 XX 0.839981 -1.258422 1.237013 0.278237 0.249613
15 C 1 YY 0.811393 -0.560949 -0.047662 0.270433 0.261719
16 C 1 ZZ 0.857568 0.108126 -1.038056 0.302030 0.254966
17 C 1 XY 0.689498 -0.928186 0.577532 0.013308 -0.008474
18 C 1 XZ -0.862973 0.623935 -0.091122 -0.017765 0.014047
19 C 1 YZ -0.675292 0.118618 0.512602 -0.021328 0.002303
20 H 2 S 0.515989 -0.374130 0.051345 0.000342 -0.005263
21 H 2 S 0.216710 -0.251983 0.076299 -0.069515 -0.053369
22 H 2 S -0.242280 0.186727 -0.003912 0.037672 0.054703
23 H 2 X -0.342870 0.245611 -0.059893 0.002954 0.005451
24 H 2 Y 0.022278 -0.027103 0.022005 -0.007238 -0.004411
25 H 2 Z -0.328027 0.292179 -0.036773 0.023329 0.008231
26 C 3 S -0.028731 -0.001363 0.008185 0.864848 -0.929797
27 C 3 S -0.166393 -0.063632 0.029193 -1.051526 1.129215
28 C 3 X -0.603542 -0.480402 -0.197939 -0.004185 0.007650
29 C 3 Y -0.094583 0.367752 0.542591 -0.000435 -0.000887
30 C 3 Z 0.418877 -0.246673 -0.695381 0.005695 0.000118
31 C 3 S 0.054868 -0.607666 -0.561071 0.468700 -0.541497
32 C 3 X 2.192842 2.336794 1.217886 -0.025458 0.040451
33 C 3 Y -0.181061 -1.751383 -2.356279 0.064937 -0.030394
34 C 3 Z -0.838252 1.264828 2.752068 -0.084510 0.016407
35 C 3 S 0.487097 0.184133 -0.348258 0.394945 -0.197751
36 C 3 X -0.638125 -0.357805 -0.087409 -0.116383 0.041816
37 C 3 Y -0.034785 0.176100 0.483834 -0.045125 -0.014389
38 C 3 Z 0.286239 -0.016719 -0.690830 0.074679 -0.038122
39 C 3 XX -0.174961 -0.340215 -0.498982 -0.263000 0.268930
40 C 3 YY -0.952980 -0.830499 -0.184981 -0.265978 0.266102
41 C 3 ZZ -1.377179 -0.542598 0.531074 -0.301286 0.252580
42 C 3 XY 0.209120 0.771699 0.894565 0.002463 0.006816
43 C 3 XZ -0.350456 -0.875347 -1.080467 0.004029 -0.009768
44 C 3 YZ 1.004684 0.667436 -0.051508 0.026499 0.007547
45 H 4 S -0.515167 -0.375475 -0.051779 -0.000441 -0.005261
46 H 4 S -0.215854 -0.253675 -0.076917 0.068125 -0.055072
47 H 4 S 0.241800 0.187480 0.004287 -0.036166 0.055649
48 H 4 X 0.448898 0.350731 0.073294 -0.013755 0.009475
49 H 4 Y -0.048452 -0.026152 0.010283 -0.005670 0.003278
50 H 4 Z -0.144337 -0.155382 -0.006525 0.019341 -0.005377
51 C 5 S 0.016494 0.007774 -0.007064 1.193637 -1.192686
52 C 5 S 0.084296 0.071415 0.016596 -1.448949 1.448021
53 C 5 X -0.115644 -0.415538 -0.390041 0.004904 -0.005827
54 C 5 Y 0.285321 0.414755 0.315950 -0.005194 0.008798
55 C 5 Z -0.347803 -0.397890 -0.207795 0.007240 -0.006292
56 C 5 S 0.111400 0.426183 0.570952 0.631704 -0.649569
57 C 5 X 0.706692 1.988275 1.976449 0.020356 -0.010254
58 C 5 Y -1.155708 -1.948933 -1.732755 -0.012384 -0.001232
59 C 5 Z 1.285396 1.796611 1.337996 -0.000879 -0.002557
60 C 5 S -0.244135 -0.165741 -0.306141 0.272742 -0.290124
61 C 5 X 0.066682 -0.124631 -0.354706 -0.000184 -0.027520
62 C 5 Y 0.199797 0.230434 0.231923 0.015309 -0.030421
63 C 5 Z -0.297578 -0.288827 -0.103582 0.005134 0.087120
64 C 5 XX 0.712356 0.576265 0.137273 -0.372492 0.373782
65 C 5 YY 0.443852 0.698921 0.633357 -0.360149 0.356276
66 C 5 ZZ 0.208351 0.327100 0.217648 -0.367192 0.365435
67 C 5 XY -0.560838 -0.837031 -0.676343 0.012741 -0.023645
68 C 5 XZ 0.436738 0.985217 0.937341 0.000245 0.006222
69 C 5 YZ -0.232737 -0.484285 -0.463183 0.016568 -0.028038
70 H 6 S 0.242258 0.311012 0.218486 0.008727 -0.019675
71 H 6 S 0.167114 0.221034 0.212966 0.062408 -0.006134
72 H 6 S -0.129769 -0.156417 -0.086885 -0.072817 0.105240
73 H 6 X -0.087808 -0.090254 -0.042853 -0.016478 0.015513
74 H 6 Y -0.113413 -0.142169 -0.117149 -0.009566 0.002484
75 H 6 Z 0.212837 0.262537 0.187271 0.020397 -0.014617
76 H 7 S -0.044261 0.237148 0.335061 0.011229 -0.011398
77 H 7 S -0.124824 0.211273 0.364757 0.055521 -0.074839
78 H 7 S 0.067089 -0.059500 -0.201663 -0.080740 0.072616
79 H 7 X -0.144935 0.212856 0.387703 0.026082 -0.021812
80 H 7 Y 0.028757 -0.047151 -0.085305 0.001155 -0.000961
81 H 7 Z 0.043347 -0.057925 -0.103891 -0.018151 0.013525
82 C 8 S -0.016510 0.007734 0.007086 -1.223552 -1.161327
83 C 8 S -0.084485 0.071322 -0.016486 1.485270 1.409956
84 C 8 X 0.302808 -0.610443 0.487628 -0.008559 -0.009124
85 C 8 Y 0.249026 -0.323264 0.237260 -0.004211 -0.007353
86 C 8 Z -0.251789 0.160376 -0.004915 0.004225 0.002656
87 C 8 S -0.113271 0.428070 -0.571722 -0.648085 -0.632990
88 C 8 X -1.384670 2.868950 -2.617771 -0.020130 -0.009568
89 C 8 Y -0.973942 1.517119 -1.322144 -0.008740 0.003278
90 C 8 Z 0.804690 -0.673526 0.276400 -0.010061 -0.001741
91 C 8 S 0.243741 -0.166522 0.307033 -0.280030 -0.282804
92 C 8 X 0.104226 -0.275192 0.397937 0.000841 0.018400
93 C 8 Y 0.196776 -0.194597 0.164835 0.015907 0.030689
94 C 8 Z -0.289095 0.195364 0.070286 0.002999 -0.089422
95 C 8 XX -1.076707 1.462590 -1.019382 0.386053 0.375626
96 C 8 YY -0.282370 0.436489 -0.405924 0.364488 0.338912
97 C 8 ZZ -0.010261 -0.296266 0.438250 0.376802 0.352146
98 C 8 XY -0.485692 0.834442 -0.758227 0.016227 0.027532
99 C 8 XZ 0.012935 -0.462701 0.591607 0.001505 -0.001437
100 C 8 YZ -0.055166 0.048317 -0.023560 -0.010546 -0.014986
101 H 9 S 0.043201 0.238395 -0.334900 -0.011504 -0.011094
102 H 9 S 0.123875 0.212926 -0.365036 -0.057499 -0.073481
103 H 9 S -0.066675 -0.060481 0.201858 0.082546 0.070383
104 H 9 X 0.113566 0.172762 -0.312826 -0.015357 -0.012922
105 H 9 Y 0.005656 0.012933 -0.022938 0.004954 0.003988
106 H 9 Z 0.102163 0.147425 -0.264800 -0.028177 -0.020901
107 H 10 S -0.241627 0.308618 -0.216775 -0.009245 -0.019460
108 H 10 S -0.166419 0.219435 -0.211848 -0.062527 -0.004553
109 H 10 S 0.129671 -0.155398 0.086302 0.075287 0.103115
110 H 10 X -0.034164 0.058264 -0.063085 0.004290 0.006833
111 H 10 Y -0.118047 0.144021 -0.114554 -0.011543 -0.004233
112 H 10 Z 0.224978 -0.268246 0.181612 0.025780 0.019283
111 112
26.6632 26.7625
A A
1 C 1 S -1.178772 -1.213654
2 C 1 S 1.438894 1.488728
3 C 1 X 0.011546 0.007845
4 C 1 Y 0.008429 -0.006852
5 C 1 Z -0.004075 0.017941
6 C 1 S -0.558353 -0.569165
7 C 1 X -0.132408 -0.092638
8 C 1 Y -0.095763 -0.007530
9 C 1 Z 0.073796 -0.061750
10 C 1 S -0.564851 -0.887830
11 C 1 X 0.156074 0.181587
12 C 1 Y 0.074703 -0.029295
13 C 1 Z 0.052608 0.157475
14 C 1 XX 0.457120 0.511329
15 C 1 YY 0.381884 0.428053
16 C 1 ZZ 0.379235 0.500509
17 C 1 XY 0.058076 0.067028
18 C 1 XZ 0.007749 -0.018006
19 C 1 YZ -0.008340 -0.083823
20 H 2 S -0.010800 -0.006629
21 H 2 S -0.106851 -0.123664
22 H 2 S 0.060119 0.056635
23 H 2 X 0.040359 0.044549
24 H 2 Y 0.000253 0.001226
25 H 2 Z 0.024941 0.042570
26 C 3 S -1.180201 1.212880
27 C 3 S 1.440644 -1.487783
28 C 3 X 0.007061 -0.015873
29 C 3 Y -0.010077 -0.004767
30 C 3 Z 0.008345 0.012489
31 C 3 S -0.559120 0.568881
32 C 3 X -0.069212 0.107371
33 C 3 Y 0.113600 -0.025058
34 C 3 Z -0.120158 -0.015818
35 C 3 S -0.565426 0.887549
36 C 3 X 0.148667 -0.233998
37 C 3 Y -0.101816 0.007605
38 C 3 Z 0.017741 0.061742
39 C 3 XX 0.432168 -0.488053
40 C 3 YY 0.400577 -0.443614
41 C 3 ZZ 0.387070 -0.507357
42 C 3 XY -0.059202 0.034900
43 C 3 XZ 0.022649 0.003131
44 C 3 YZ -0.037372 0.109126
45 H 4 S -0.010782 0.006613
46 H 4 S -0.106941 0.123667
47 H 4 S 0.060252 -0.056593
48 H 4 X 0.046522 -0.057698
49 H 4 Y -0.007949 0.010249
50 H 4 Z -0.004942 0.019029
51 C 5 S 0.920171 -0.878536
52 C 5 S -1.122820 1.075859
53 C 5 X 0.009367 -0.005424
54 C 5 Y -0.002275 0.007766
55 C 5 Z 0.001978 -0.006056
56 C 5 S 0.396493 -0.395146
57 C 5 X -0.107668 0.088177
58 C 5 Y 0.076129 -0.086766
59 C 5 Z -0.065509 0.069746
60 C 5 S 0.617160 -0.605766
61 C 5 X 0.023583 -0.028051
62 C 5 Y -0.089369 0.092073
63 C 5 Z 0.144609 -0.096232
64 C 5 XX -0.357661 0.360651
65 C 5 YY -0.322624 0.314346
66 C 5 ZZ -0.332118 0.335771
67 C 5 XY 0.049053 -0.052979
68 C 5 XZ -0.021340 0.009299
69 C 5 YZ 0.051927 -0.068411
70 H 6 S 0.008843 -0.016550
71 H 6 S 0.081937 -0.065416
72 H 6 S -0.040917 0.056176
73 H 6 X -0.006786 0.008782
74 H 6 Y -0.023203 0.022135
75 H 6 Z 0.035333 -0.038984
76 H 7 S 0.018090 -0.019477
77 H 7 S 0.000069 -0.034317
78 H 7 S -0.074428 0.080575
79 H 7 X 0.027830 -0.041614
80 H 7 Y -0.005550 0.010354
81 H 7 Z -0.008985 0.007704
82 C 8 S 0.919907 0.879679
83 C 8 S -1.122500 -1.077260
84 C 8 X 0.009502 0.008731
85 C 8 Y 0.000599 0.006530
86 C 8 Z 0.002407 -0.002770
87 C 8 S 0.396507 0.395768
88 C 8 X -0.136285 -0.122970
89 C 8 Y -0.054519 -0.068288
90 C 8 Z 0.009205 0.021143
91 C 8 S 0.616730 0.606060
92 C 8 X 0.098522 0.082018
93 C 8 Y 0.078564 0.082408
94 C 8 Z -0.116406 -0.070774
95 C 8 XX -0.385052 -0.383598
96 C 8 YY -0.306328 -0.296531
97 C 8 ZZ -0.320593 -0.331870
98 C 8 XY -0.054823 -0.064340
99 C 8 XZ 0.003464 -0.001693
100 C 8 YZ 0.025078 0.040206
101 H 9 S 0.018063 0.019473
102 H 9 S 0.000071 0.034404
103 H 9 S -0.074431 -0.080621
104 H 9 X 0.021600 0.035250
105 H 9 Y 0.001107 0.003480
106 H 9 Z 0.020387 0.025416
107 H 10 S 0.008778 0.016483
108 H 10 S 0.081792 0.065339
109 H 10 S -0.040789 -0.056164
110 H 10 X 0.013197 0.012878
111 H 10 Y 0.022578 0.021738
112 H 10 Z -0.033877 -0.038108
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.97 TOTAL CPU TIME= 10.1 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 98.06%
---------------------------------------------------------------------
PROPERTIES FOR THE PBE0 DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -416.7423621134
TWO ELECTRON ENERGY = 155.5393514301
NUCLEAR REPULSION ENERGY = 105.3776403532
------------------
TOTAL ENERGY = -155.8253703302
ELECTRON-ELECTRON POTENTIAL ENERGY = 155.5393514301
NUCLEUS-ELECTRON POTENTIAL ENERGY = -571.8747405826
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 105.3776403532
------------------
TOTAL POTENTIAL ENERGY = -310.9577487993
TOTAL KINETIC ENERGY = 155.1323784691
VIRIAL RATIO (V/T) = 2.0044671001
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.961408 1.035633 0.003025 -0.000010 0.601715
2 0.000079 0.000163 0.000001 -0.000000 0.045927
3 1.036053 0.961032 -0.000006 0.002977 0.602058
4 0.000088 0.000154 -0.000000 0.000001 0.045989
5 0.001237 0.001443 0.000435 1.996443 0.311938
6 -0.000019 -0.000003 0.000001 0.000086 0.015093
7 0.000009 0.000005 0.000001 0.000063 0.025085
8 0.001155 0.001570 1.996394 0.000440 0.312108
9 0.000008 0.000005 0.000064 -0.000000 0.025056
10 -0.000018 -0.000003 0.000087 -0.000001 0.015030
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.356724 0.389354 0.287776 0.390260 0.368805
2 0.034639 0.069354 0.164310 0.133817 0.024751
3 0.356481 0.389744 0.287074 0.391377 0.368346
4 0.034547 0.069669 0.163784 0.134277 0.024581
5 0.503039 0.352247 0.345533 0.296090 0.419797
6 0.059789 0.097739 0.059781 0.129071 0.025001
7 0.046278 0.090929 0.142498 0.051419 0.162074
8 0.502750 0.352394 0.346413 0.294452 0.419710
9 0.046240 0.091045 0.143143 0.050761 0.161674
10 0.059512 0.097526 0.059688 0.128476 0.025260
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.210906 0.248132 0.352044 0.586203 0.350839
2 0.054590 0.177128 0.139023 0.029469 0.009060
3 0.210442 0.248447 0.352047 0.586199 0.350960
4 0.054060 0.178051 0.138541 0.029520 0.009094
5 0.445461 0.319115 0.223332 0.372725 0.628740
6 0.261273 0.049230 0.169244 0.006439 0.005335
7 0.028419 0.206425 0.114548 0.005093 0.005992
8 0.445169 0.318717 0.225096 0.372796 0.628665
9 0.028540 0.205771 0.115472 0.005083 0.005983
10 0.261141 0.048985 0.170654 0.006473 0.005330
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.10490 1.04585
2 C 1 S 0.87920 0.90903
3 C 1 X 0.23439 0.22393
4 C 1 Y 0.18826 0.18438
5 C 1 Z 0.20886 0.20121
6 C 1 S 0.76352 0.40092
7 C 1 X 0.52463 0.49232
8 C 1 Y 0.45780 0.43040
9 C 1 Z 0.50165 0.46596
10 C 1 S 0.42629 0.23451
11 C 1 X 0.22908 0.29881
12 C 1 Y 0.31889 0.34532
13 C 1 Z 0.23640 0.30614
14 C 1 XX 0.01871 0.16920
15 C 1 YY 0.00017 0.13042
16 C 1 ZZ 0.01213 0.15477
17 C 1 XY 0.00866 0.01751
18 C 1 XZ 0.02117 0.04291
19 C 1 YZ 0.00810 0.01508
20 H 2 S 0.27363 0.27012
21 H 2 S 0.49041 0.42351
22 H 2 S 0.09278 0.17742
23 H 2 X 0.00998 0.02158
24 H 2 Y 0.00567 0.01539
25 H 2 Z 0.00984 0.02254
26 C 3 S 1.10490 1.04581
27 C 3 S 0.87920 0.90895
28 C 3 X 0.22892 0.21906
29 C 3 Y 0.19630 0.19095
30 C 3 Z 0.20626 0.19914
31 C 3 S 0.76352 0.40004
32 C 3 X 0.52466 0.48956
33 C 3 Y 0.46905 0.44045
34 C 3 Z 0.49029 0.45893
35 C 3 S 0.42663 0.23446
36 C 3 X 0.25879 0.31347
37 C 3 Y 0.29712 0.33599
38 C 3 Z 0.22864 0.30147
39 C 3 XX 0.01877 0.16867
40 C 3 YY 0.00451 0.13880
41 C 3 ZZ 0.01473 0.15754
42 C 3 XY 0.00725 0.01479
43 C 3 XZ 0.01286 0.02576
44 C 3 YZ 0.01081 0.02034
45 H 4 S 0.27364 0.27174
46 H 4 S 0.49042 0.42499
47 H 4 S 0.09280 0.17751
48 H 4 X 0.01399 0.02910
49 H 4 Y 0.00563 0.01519
50 H 4 Z 0.00588 0.01568
51 C 5 S 1.10484 1.04573
52 C 5 S 0.87924 0.90883
53 C 5 X 0.22565 0.21475
54 C 5 Y 0.19839 0.19205
55 C 5 Z 0.21349 0.20472
56 C 5 S 0.76052 0.39791
57 C 5 X 0.51349 0.48220
58 C 5 Y 0.46239 0.44069
59 C 5 Z 0.49305 0.46398
60 C 5 S 0.45610 0.25125
61 C 5 X 0.25483 0.32849
62 C 5 Y 0.32919 0.36032
63 C 5 Z 0.28010 0.34195
64 C 5 XX 0.01669 0.16854
65 C 5 YY -0.00052 0.13319
66 C 5 ZZ 0.00811 0.15180
67 C 5 XY 0.00624 0.01355
68 C 5 XZ 0.00830 0.01724
69 C 5 YZ 0.00746 0.01585
70 H 6 S 0.27315 0.26797
71 H 6 S 0.48565 0.42209
72 H 6 S 0.09312 0.18095
73 H 6 X 0.00594 0.01525
74 H 6 Y 0.00796 0.01862
75 H 6 Z 0.01224 0.02652
76 H 7 S 0.27270 0.26851
77 H 7 S 0.48141 0.42144
78 H 7 S 0.09860 0.18576
79 H 7 X 0.01389 0.02991
80 H 7 Y 0.00610 0.01556
81 H 7 Z 0.00614 0.01549
82 C 8 S 1.10485 1.04578
83 C 8 S 0.87924 0.90891
84 C 8 X 0.23020 0.21893
85 C 8 Y 0.18990 0.18508
86 C 8 Z 0.21730 0.20768
87 C 8 S 0.76054 0.39880
88 C 8 X 0.51369 0.48538
89 C 8 Y 0.44942 0.42954
90 C 8 Z 0.50567 0.47107
91 C 8 S 0.45630 0.25132
92 C 8 X 0.22198 0.30508
93 C 8 Y 0.35386 0.37464
94 C 8 Z 0.28857 0.35028
95 C 8 XX 0.01580 0.16940
96 C 8 YY -0.00446 0.12496
97 C 8 ZZ 0.00768 0.15121
98 C 8 XY 0.00653 0.01401
99 C 8 XZ 0.01505 0.03218
100 C 8 YZ 0.00573 0.01209
101 H 9 S 0.27270 0.26702
102 H 9 S 0.48141 0.42016
103 H 9 S 0.09861 0.18570
104 H 9 X 0.01029 0.02241
105 H 9 Y 0.00599 0.01574
106 H 9 Z 0.00985 0.02234
107 H 10 S 0.27288 0.26781
108 H 10 S 0.48574 0.42223
109 H 10 S 0.09343 0.18113
110 H 10 X 0.00545 0.01369
111 H 10 Y 0.00814 0.01924
112 H 10 Z 0.01250 0.02748
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.9003137
2 0.4143950 0.5509662
3 0.3811759 -0.0443241 4.9008118
4 -0.0443642 -0.0029933 0.4144048 0.5510020
5 -0.0741530 0.0051454 0.6436627 -0.0376019 4.8584964
6 0.0081805 -0.0003723 -0.0334848 -0.0112125 0.4083352
7 -0.0111668 0.0002439 -0.0419396 0.0080934 0.4158464
8 0.6437957 -0.0376217 -0.0740797 0.0051540 -0.0070257
9 -0.0419211 0.0080944 -0.0111808 0.0002453 0.0050466
10 -0.0334418 -0.0112222 0.0081857 -0.0003727 -0.0001770
6 7 8 9 10
6 0.5450935
7 -0.0380903 0.5393979
8 -0.0001771 0.0050491 4.8587331
9 -0.0002449 0.0016489 0.4158414 0.5394688
10 0.0000328 -0.0002454 0.4081613 -0.0381531 0.5453723
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.142814 -0.142814 6.068668 -0.068668
2 H 0.882311 0.117689 0.930562 0.069438
3 C 6.143232 -0.143232 6.064166 -0.064166
4 H 0.882355 0.117645 0.934209 0.065791
5 C 6.217575 -0.217575 6.133036 -0.133036
6 H 0.878060 0.121940 0.931404 0.068596
7 H 0.878837 0.121163 0.936676 0.063324
8 C 6.217830 -0.217830 6.136336 -0.136336
9 H 0.878846 0.121154 0.933366 0.066634
10 H 0.878140 0.121860 0.931576 0.068424
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.078 0.961 1 3 1.478 1.055 1 8 1.321 1.905
3 4 1.078 0.961 3 5 1.321 1.905 5 6 1.075 0.964
5 7 1.076 0.966 5 8 3.090 0.069 8 9 1.076 0.966
8 10 1.076 0.964
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.899 3.899 -0.000
2 H 0.970 0.970 -0.000
3 C 3.899 3.899 -0.000
4 H 0.970 0.970 -0.000
5 C 3.897 3.897 -0.000
6 H 0.967 0.967 -0.000
7 H 0.976 0.976 0.000
8 C 3.897 3.897 -0.000
9 H 0.976 0.976 0.000
10 H 0.967 0.967 -0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.133784 -0.011914 0.030363 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114827 -0.008795 0.027042 0.118296
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 10.1 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 98.06%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 10.1 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 98.06%
----------------------
GRADIENT OF THE ENERGY
----------------------
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 12.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.6 SECONDS, CPU UTILIZATION IS 98.34%
THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 131649 WORDS.
USING 1107169 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS.
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 78290/ 86346 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 322896
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 12.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 98.38%
NSERCH= 0 ENERGY= -155.8253703
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0070228 -0.0096898 0.0124279
2 H 1.0 -0.0058383 0.0007542 -0.0049317
3 C 6.0 0.0007755 0.0102530 -0.0139087
4 H 1.0 -0.0074319 0.0003938 0.0019556
5 C 6.0 0.0035713 -0.0030923 0.0032913
6 H 1.0 -0.0023475 -0.0030814 0.0059735
7 H 1.0 0.0069693 -0.0008933 -0.0028691
8 C 6.0 0.0054929 0.0026049 -0.0019230
9 H 1.0 0.0050126 -0.0001571 0.0057118
10 H 1.0 0.0008190 0.0029081 -0.0057276
MAXIMUM GRADIENT = 0.0139087 RMS GRADIENT = 0.0057643
NSERCH: 0 E= -155.8253703302 GRAD. MAX= 0.0139087 R.M.S.= 0.0057643
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.276844
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00231301
TRIM/QA STEP HAS LENGTH = 0.300000
RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.3965562389 -0.3999591213 0.7538924806
H 1.0 1.2111165897 -0.5546770468 1.4675563350
C 6.0 0.7457063024 0.3008464175 -0.4885539413
H 1.0 1.8001830111 0.2824183699 -0.7756840608
C 6.0 -0.0806609827 1.0745716005 -1.1897571992
H 1.0 0.2557546298 1.5798053966 -2.0857673874
H 1.0 -1.0821380336 1.2890800142 -0.8307699898
C 6.0 -0.7752799569 -0.9825662683 1.0023143529
H 1.0 -1.5296767345 -1.0617043109 0.2233997026
H 1.0 -0.9405610643 -1.5278150514 1.9233697073
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0939663 * 1.4685732 * 2.1852715 * 2.4859105 *
2 H 1.0939663 * 0.0000000 2.1851532 * 2.4657363 * 3.3740859
3 C 1.4685732 * 2.1851532 * 0.0000000 1.0930254 * 1.3316229 *
4 H 2.1852715 * 2.4657363 * 1.0930254 * 0.0000000 2.0824355 *
5 C 2.4859105 * 3.3740859 1.3316229 * 2.0824355 * 0.0000000
6 H 3.4645289 4.2538032 2.1040151 * 2.4051591 * 1.0822527 *
7 H 2.7478255 * 3.7337328 2.1058804 * 3.0535515 1.0852843 *
8 C 1.3320453 * 2.0845408 * 2.4866113 * 3.3755702 3.0853670
9 H 2.1046859 * 3.0523680 2.7460500 * 3.7273047 2.9428445 *
10 H 2.1041907 * 2.4050946 * 3.4648053 4.2512956 4.1476986
6 H 7 H 8 C 9 H 10 H
1 C 3.4645289 2.7478255 * 1.3320453 * 2.1046859 * 2.1041907 *
2 H 4.2538032 3.7337328 2.0845408 * 3.0523680 2.4050946 *
3 C 2.1040151 * 2.1058804 * 2.4866113 * 2.7460500 * 3.4648053
4 H 2.4051591 * 3.0535515 3.3755702 3.7273047 4.2512956
5 C 1.0822527 * 1.0852843 * 3.0853670 2.9428445 * 4.1476986
6 H 0.0000000 1.8572820 * 4.1430701 3.9366980 5.2116846
7 H 1.8572820 * 0.0000000 2.9350872 * 2.6149095 * 3.9421095
8 C 4.1430701 2.9350872 * 0.0000000 1.0872375 * 1.0830314 *
9 H 3.9366980 2.6149095 * 1.0872375 * 0.0000000 1.8585517 *
10 H 5.2116846 3.9421095 1.0830314 * 1.8585517 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 12.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 98.31%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 12.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 98.31%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8207450733 -155.8207450733 0.009758205 0.017904121 17674232 80326
2 1 0 -155.8235131593 -0.0027680859 0.005127011 0.003153497 17122688 107618
3 2 0 -155.8235448573 -0.0000316980 0.002868282 0.003075112 16718102 120186
4 3 0 -155.8236137699 -0.0000689126 0.000676687 0.001474964 16397332 131095
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8241718573 -0.0005580874 0.001254282 0.001458545 17674117 80335
6 5 0 -155.8241766143 -0.0000047570 0.000864409 0.000671146 16408237 131773
7 6 0 -155.8241767513 -0.0000001370 0.000379797 0.000806634 15951127 144722
8 7 0 -155.8241791122 -0.0000023610 0.000112468 0.000157280 15664070 155804
9 8 0 -155.8241792304 -0.0000001182 0.000008513 0.000013417 14828399 178624
10 9 0 -155.8241792316 -0.0000000012 0.000001961 0.000002622 13889540 205943
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8241792316 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9893062930
TOTAL ELECTRON NUMBER = 30.0000110329
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 21.0 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 21.3 SECONDS, CPU UTILIZATION IS 98.64%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 21.0 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 21.3 SECONDS, CPU UTILIZATION IS 98.64%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.28 TOTAL CPU TIME= 23.3 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 98.73%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 23.6 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 98.75%
NSERCH= 1 ENERGY= -155.8241792
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0074050 0.0047463 0.0048351
2 H 1.0 0.0031742 -0.0059139 -0.0000750
3 C 6.0 -0.0049289 -0.0044619 -0.0086016
4 H 1.0 0.0031888 0.0052058 0.0015726
5 C 6.0 0.0004473 -0.0024580 -0.0027646
6 H 1.0 0.0005371 -0.0008104 0.0015438
7 H 1.0 0.0020970 0.0024878 0.0028617
8 C 6.0 -0.0016675 0.0064852 0.0052624
9 H 1.0 0.0027617 -0.0044354 -0.0033447
10 H 1.0 0.0017952 -0.0008455 -0.0012898
MAXIMUM GRADIENT = 0.0086016 RMS GRADIENT = 0.0039001
NSERCH: 1 E= -155.8241792316 GRAD. MAX= 0.0086016 R.M.S.= 0.0039001
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0011910985
PREDICTED ENERGY CHANGE WAS -0.0009377068 RATIO= -1.270
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 4.332086
TRIM/QA LAMBDA FOR NON-TS MODES = -0.08243982
TRIM/QA STEP HAS LENGTH = 0.150000
RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4126391422 -0.4225504244 0.7368388294
H 1.0 1.2086596541 -0.5341382680 1.4828869372
C 6.0 0.7569651326 0.3243650722 -0.4625262285
H 1.0 1.8014952134 0.2628756112 -0.7904765569
C 6.0 -0.0806511035 1.0858221267 -1.1824478407
H 1.0 0.2572191985 1.5818879851 -2.0927755262
H 1.0 -1.0976070522 1.2764402978 -0.8350223414
C 6.0 -0.7667024639 -1.0109968636 0.9869939577
H 1.0 -1.5463087302 -1.0401471281 0.2247799198
H 1.0 -0.9447089910 -1.5235584089 1.9317488496
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0966715 * 1.4542763 * 2.1751833 * 2.4904185 *
2 H 1.0966715 * 0.0000000 2.1738648 * 2.4809004 * 3.3749968
3 C 1.4542763 * 2.1738648 * 0.0000000 1.0965288 * 1.3415308 *
4 H 2.1751833 * 2.4809004 * 1.0965288 * 0.0000000 2.0912573 *
5 C 2.4904185 * 3.3749968 1.3415308 * 2.0912573 * 0.0000000
6 H 3.4711160 4.2624134 2.1186842 * 2.4125846 * 1.0903826 *
7 H 2.7637222 * 3.7376148 2.1176965 * 3.0714966 1.0914390 *
8 C 1.3415265 * 2.0917360 * 2.4911570 * 3.3730983 3.0941548
9 H 2.1168625 * 3.0706236 2.7639381 * 3.7331495 2.9407801 *
10 H 2.1171732 * 2.4119340 * 3.4703125 4.2595182 4.1537554
6 H 7 H 8 C 9 H 10 H
1 C 3.4711160 2.7637222 * 1.3415265 * 2.1168625 * 2.1171732 *
2 H 4.2624134 3.7376148 2.0917360 * 3.0706236 2.4119340 *
3 C 2.1186842 * 2.1176965 * 2.4911570 * 2.7639381 * 3.4703125
4 H 2.4125846 * 3.0714966 3.3730983 3.7331495 4.2595182
5 C 1.0903826 * 1.0914390 * 3.0941548 2.9407801 * 4.1537554
6 H 0.0000000 1.8737117 * 4.1540880 3.9368572 5.2235261
7 H 1.8737117 * 0.0000000 2.9430613 * 2.5867144 * 3.9393392
8 C 4.1540880 2.9430613 * 0.0000000 1.0906906 * 1.0894804 *
9 H 3.9368572 2.5867144 * 1.0906906 * 0.0000000 1.8733264 *
10 H 5.2235261 3.9393392 1.0894804 * 1.8733264 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 23.6 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 98.75%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 23.7 ( 0.4 MIN)
TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 98.71%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8237881915 -155.8237881915 0.006391147 0.010767246 17654923 80971
2 1 0 -155.8250606283 -0.0012724368 0.004255536 0.002070844 17020232 111608
3 2 0 -155.8250459391 0.0000146892 0.002229687 0.003639057 16528427 127020
4 3 0 -155.8251034541 -0.0000575150 0.000533403 0.001058678 16286244 135969
5 4 0 -155.8251072363 -0.0000037821 0.000082789 0.000123020 15800492 150776
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -155.8254460613 -0.0003388250 0.000849559 0.001409506 17654801 80969
7 6 0 -155.8254522508 -0.0000061895 0.000459275 0.000354301 16375190 133014
8 7 0 -155.8254525537 -0.0000003029 0.000245264 0.000232195 15621984 154163
9 8 0 -155.8254528413 -0.0000002876 0.000041401 0.000042376 15138724 168270
10 9 0 -155.8254528500 -0.0000000087 0.000015206 0.000025903 14412434 193584
11 10 0 -155.8254528534 -0.0000000034 0.000002014 0.000002599 13702737 209212
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.2 SECONDS ( 0.7 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8254528534 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9760227192
TOTAL ELECTRON NUMBER = 30.0000079741
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.41 TOTAL CPU TIME= 32.1 ( 0.5 MIN)
TOTAL WALL CLOCK TIME= 32.4 SECONDS, CPU UTILIZATION IS 98.83%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 32.1 ( 0.5 MIN)
TOTAL WALL CLOCK TIME= 32.4 SECONDS, CPU UTILIZATION IS 98.83%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.32 TOTAL CPU TIME= 34.4 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 34.8 SECONDS, CPU UTILIZATION IS 98.91%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.35 TOTAL CPU TIME= 34.7 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 35.1 SECONDS, CPU UTILIZATION IS 98.86%
NSERCH= 2 ENERGY= -155.8254529
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0038494 0.0054398 -0.0103819
2 H 1.0 0.0034713 -0.0024238 0.0027385
3 C 6.0 -0.0010237 -0.0047682 0.0118125
4 H 1.0 0.0044287 0.0012720 -0.0014404
5 C 6.0 -0.0039069 0.0011290 -0.0063982
6 H 1.0 0.0023062 0.0011720 -0.0036767
7 H 1.0 -0.0023611 0.0018426 0.0037540
8 C 6.0 -0.0068388 -0.0011247 0.0039902
9 H 1.0 -0.0003362 -0.0015550 -0.0042398
10 H 1.0 0.0004110 -0.0009836 0.0038418
MAXIMUM GRADIENT = 0.0118125 RMS GRADIENT = 0.0043411
NSERCH: 2 E= -155.8254528534 GRAD. MAX= 0.0118125 R.M.S.= 0.0043411
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0012736218
PREDICTED ENERGY CHANGE WAS -0.0023705001 RATIO= 0.537
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 8.197144
TRIM/QA LAMBDA FOR NON-TS MODES = -0.04218051
TRIM/QA STEP HAS LENGTH = 0.150000
RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4148863322 -0.4195092368 0.7443963181
H 1.0 1.2043222108 -0.5108976412 1.4825304854
C 6.0 0.7584256155 0.3119505449 -0.4760606147
H 1.0 1.7960687978 0.2459353917 -0.7891757224
C 6.0 -0.0659106781 1.1074240146 -1.1549359889
H 1.0 0.2451115730 1.5824300662 -2.0807162040
H 1.0 -1.0986574990 1.2599647414 -0.8606354528
C 6.0 -0.7469705927 -1.0300501284 0.9702135531
H 1.0 -1.5561570223 -1.0226803875 0.2493681367
H 1.0 -0.9501187374 -1.5245673651 1.9150154896
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0846211 * 1.4637513 * 2.1684844 * 2.4839795 *
2 H 1.0846211 * 0.0000000 2.1707100 * 2.4664974 * 3.3449493
3 C 1.4637513 * 2.1707100 * 0.0000000 1.0858648 * 1.3316081 *
4 H 2.1684844 * 2.4664974 * 1.0858648 * 0.0000000 2.0839652 *
5 C 2.4839795 * 3.3449493 1.3316081 * 2.0839652 * 0.0000000
6 H 3.4666764 4.2425031 2.1101017 * 2.4206948 * 1.0860178 *
7 H 2.7726476 * 3.7323043 2.1202326 * 3.0680291 1.0846416 *
8 C 1.3317902 * 2.0831542 * 2.4817116 * 3.3452412 3.0901293
9 H 2.1198774 * 3.0664078 2.7685338 * 3.7316722 2.9546995 *
10 H 2.1106259 * 2.4199557 * 3.4654245 4.2413295 4.1393000
6 H 7 H 8 C 9 H 10 H
1 C 3.4666764 2.7726476 * 1.3317902 * 2.1198774 * 2.1106259 *
2 H 4.2425031 3.7323043 2.0831542 * 3.0664078 2.4199557 *
3 C 2.1101017 * 2.1202326 * 2.4817116 * 2.7685338 * 3.4654245
4 H 2.4206948 * 3.0680291 3.3452412 3.7316722 4.2413295
5 C 1.0860178 * 1.0846416 * 3.0901293 2.9546995 * 4.1393000
6 H 0.0000000 1.8434468 * 4.1373243 3.9319794 5.2007577
7 H 1.8434468 * 0.0000000 2.9529409 * 2.5791244 * 3.9344531
8 C 4.1373243 2.9529409 * 0.0000000 1.0837228 * 1.0855723 *
9 H 3.9319794 2.5791244 * 1.0837228 * 0.0000000 1.8421602 *
10 H 5.2007577 3.9344531 1.0855723 * 1.8421602 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 34.8 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 35.1 SECONDS, CPU UTILIZATION IS 98.89%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 34.8 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 35.1 SECONDS, CPU UTILIZATION IS 98.86%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8236318071 -155.8236318071 0.008505729 0.010701397 17678032 80286
2 1 0 -155.8250980570 -0.0014662499 0.002827674 0.001631027 17064716 109725
3 2 0 -155.8251104229 -0.0000123659 0.001698878 0.001633021 16537531 126977
4 3 0 -155.8251312953 -0.0000208723 0.000406889 0.000834017 16177741 138716
5 4 0 -155.8251330128 -0.0000017175 0.000116490 0.000199809 15686829 155575
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -155.8257268503 -0.0005938375 0.000875264 0.001467973 17678673 80269
7 6 0 -155.8257324748 -0.0000056245 0.000405120 0.000346723 16398748 132466
8 7 0 -155.8257327864 -0.0000003116 0.000190588 0.000225122 15648541 153222
9 8 0 -155.8257330829 -0.0000002965 0.000015335 0.000026456 15210451 166314
10 9 0 -155.8257330867 -0.0000000038 0.000009499 0.000008259 14286654 196044
11 10 0 -155.8257330869 -0.0000000003 0.000003283 0.000005124 13153778 225680
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.2 SECONDS ( 0.7 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8257330869 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9948289845
TOTAL ELECTRON NUMBER = 30.0000037282
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.42 TOTAL CPU TIME= 43.2 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 43.6 SECONDS, CPU UTILIZATION IS 98.92%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 43.2 ( 0.7 MIN)
TOTAL WALL CLOCK TIME= 43.6 SECONDS, CPU UTILIZATION IS 98.92%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 45.5 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 46.0 SECONDS, CPU UTILIZATION IS 98.93%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 45.9 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 46.3 SECONDS, CPU UTILIZATION IS 98.94%
NSERCH= 3 ENERGY= -155.8257331
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0011060 0.0030426 0.0046171
2 H 1.0 -0.0017646 -0.0005930 -0.0026010
3 C 6.0 0.0000991 -0.0041282 -0.0048605
4 H 1.0 -0.0016977 0.0012332 0.0020276
5 C 6.0 0.0018545 0.0033462 0.0069183
6 H 1.0 -0.0012589 -0.0014477 -0.0018455
7 H 1.0 0.0004280 -0.0001367 -0.0024527
8 C 6.0 0.0027616 -0.0023468 -0.0051129
9 H 1.0 -0.0001298 -0.0001494 0.0026749
10 H 1.0 -0.0013982 0.0011797 0.0006347
MAXIMUM GRADIENT = 0.0069183 RMS GRADIENT = 0.0026910
NSERCH: 3 E= -155.8257330869 GRAD. MAX= 0.0069183 R.M.S.= 0.0026910
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0002802335
PREDICTED ENERGY CHANGE WAS -0.0014706325 RATIO= 0.191
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 17.179628
TRIM/QA LAMBDA FOR NON-TS MODES = -0.03495455
TRIM/QA STEP HAS LENGTH = 0.150000
RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4191149622 -0.4372215040 0.7412309180
H 1.0 1.1969708131 -0.4970538899 1.4840456063
C 6.0 0.7651296288 0.3332062579 -0.4681581794
H 1.0 1.7866225952 0.2315604893 -0.7955270572
C 6.0 -0.0754784856 1.0700761069 -1.1770174651
H 1.0 0.2470048221 1.6010158198 -2.0592207578
H 1.0 -1.0893088270 1.2604563487 -0.8630209173
C 6.0 -0.7547786555 -0.9977886006 0.9838266431
H 1.0 -1.5498354471 -1.0238213515 0.2557041561
H 1.0 -0.9444414063 -1.5404296768 1.8981370533
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0772248 * 1.4750956 * 2.1630931 * 2.4892259 *
2 H 1.0772248 * 0.0000000 2.1649292 * 2.4647555 * 3.3401018
3 C 1.4750956 * 2.1649292 * 0.0000000 1.0774740 * 1.3236618 *
4 H 2.1630931 * 2.4647555 * 1.0774740 * 0.0000000 2.0775139 *
5 C 2.4892259 * 3.3401018 1.3236618 * 2.0775139 * 0.0000000
6 H 3.4679335 4.2259991 2.0993510 * 2.4171786 * 1.0789695 *
7 H 2.7804813 * 3.7181498 2.1106045 * 3.0551864 1.0782812 *
8 C 1.3232968 * 2.0761214 * 2.4879567 * 3.3370824 3.0670442
9 H 2.1110664 * 3.0547097 2.7793100 * 3.7165875 2.9344209 *
10 H 2.1011392 * 2.4177988 * 3.4687891 4.2254569 4.1263073
6 H 7 H 8 C 9 H 10 H
1 C 3.4679335 2.7804813 * 1.3232968 * 2.1110664 * 2.1011392 *
2 H 4.2259991 3.7181498 2.0761214 * 3.0547097 2.4177988 *
3 C 2.0993510 * 2.1106045 * 2.4879567 * 2.7793100 * 3.4687891
4 H 2.4171786 * 3.0551864 3.3370824 3.7165875 4.2254569
5 C 1.0789695 * 1.0782812 * 3.0670442 2.9344209 * 4.1263073
6 H 0.0000000 1.8255435 * 4.1252263 3.9341178 5.1912335
7 H 1.8255435 * 0.0000000 2.9363969 * 2.5848704 * 3.9357264
8 C 4.1252263 2.9363969 * 0.0000000 1.0784041 * 1.0799976 *
9 H 3.9341178 2.5848704 * 1.0784041 * 0.0000000 1.8250950 *
10 H 5.1912335 3.9357264 1.0799976 * 1.8250950 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 45.9 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 46.3 SECONDS, CPU UTILIZATION IS 98.94%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 45.9 ( 0.8 MIN)
TOTAL WALL CLOCK TIME= 46.4 SECONDS, CPU UTILIZATION IS 98.92%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8219550861 -155.8219550861 0.009449002 0.014130796 17702833 79697
2 1 0 -155.8241382571 -0.0021831709 0.003316286 0.002069452 17145429 107937
3 2 0 -155.8241468503 -0.0000085932 0.001927977 0.002455808 16566052 126370
4 3 0 -155.8241772200 -0.0000303698 0.000455703 0.000917996 16244272 137329
5 4 0 -155.8241796855 -0.0000024655 0.000122400 0.000182145 15788255 151629
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -155.8250451224 -0.0008654368 0.001139071 0.001440430 17702295 79727
7 6 0 -155.8250508910 -0.0000057687 0.000405657 0.000353456 16440119 130673
8 7 0 -155.8250511946 -0.0000003035 0.000182985 0.000225438 15674292 152741
9 8 0 -155.8250514759 -0.0000002814 0.000017559 0.000023955 15206509 166209
10 9 0 -155.8250514798 -0.0000000038 0.000009535 0.000016144 14320534 195663
11 10 0 -155.8250514804 -0.0000000006 0.000002594 0.000006817 13462400 217062
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.2 SECONDS ( 0.7 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8250514804 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -18.0104232071
TOTAL ELECTRON NUMBER = 30.0000081334
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.45 TOTAL CPU TIME= 54.3 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 54.9 SECONDS, CPU UTILIZATION IS 98.98%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 54.3 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 54.9 SECONDS, CPU UTILIZATION IS 99.00%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 56.6 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 57.2 SECONDS, CPU UTILIZATION IS 99.00%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 57.0 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 99.01%
NSERCH= 4 ENERGY= -155.8250515
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0025929 -0.0146474 0.0094243
2 H 1.0 -0.0058276 0.0024664 -0.0056154
3 C 6.0 0.0039982 0.0146632 -0.0089789
4 H 1.0 -0.0078302 -0.0014221 0.0025979
5 C 6.0 0.0012390 -0.0096306 0.0020843
6 H 1.0 -0.0021717 -0.0003532 0.0044881
7 H 1.0 0.0055570 0.0021704 -0.0025199
8 C 6.0 0.0046917 0.0092938 -0.0018473
9 H 1.0 0.0032386 -0.0028401 0.0047383
10 H 1.0 -0.0003022 0.0002998 -0.0043714
MAXIMUM GRADIENT = 0.0146632 RMS GRADIENT = 0.0060581
NSERCH: 4 E= -155.8250514804 GRAD. MAX= 0.0146632 R.M.S.= 0.0060581
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0006816066
PREDICTED ENERGY CHANGE WAS -0.0010977941 RATIO= -0.621
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 4.967209
TRIM/QA LAMBDA FOR NON-TS MODES = -0.12893621
TRIM/QA STEP HAS LENGTH = 0.075000
RADIUS OF STEP TAKEN= 0.07500 CURRENT TRUST RADIUS= 0.07500
BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4157475836 -0.4250591140 0.7385584272
H 1.0 1.2035854184 -0.5003359093 1.4921636492
C 6.0 0.7611694300 0.3221362890 -0.4665904133
H 1.0 1.7967801289 0.2338261421 -0.8011623471
C 6.0 -0.0764570573 1.0795316272 -1.1804212856
H 1.0 0.2554809373 1.6045072325 -2.0680756438
H 1.0 -1.0996458868 1.2539261932 -0.8552890910
C 6.0 -0.7598274263 -1.0078654779 0.9868483044
H 1.0 -1.5549074438 -1.0160507345 0.2438989361
H 1.0 -0.9409256840 -1.5446162483 1.9100694640
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0928293 * 1.4594523 * 2.1707420 * 2.4876780 *
2 H 1.0928293 * 0.0000000 2.1700023 * 2.4799633 * 3.3581543
3 C 1.4594523 * 2.1700023 * 0.0000000 1.0918913 * 1.3359717 *
4 H 2.1707420 * 2.4799633 * 1.0918913 * 0.0000000 2.0899935 *
5 C 2.4876780 * 3.3581543 1.3359717 * 2.0899935 * 0.0000000
6 H 3.4672784 4.2431793 2.1130431 * 2.4206278 * 1.0833801 *
7 H 2.7669042 * 3.7273106 2.1170623 * 3.0712892 1.0876763 *
8 C 1.3353980 * 2.0899569 * 2.4889396 * 3.3578300 3.0856570
9 H 2.1159963 * 3.0713856 2.7676256 * 3.7266815 2.9335932 *
10 H 2.1133880 * 2.4215893 * 3.4684874 4.2436621 4.1454302
6 H 7 H 8 C 9 H 10 H
1 C 3.4672784 2.7669042 * 1.3353980 * 2.1159963 * 2.1133880 *
2 H 4.2431793 3.7273106 2.0899569 * 3.0713856 2.4215893 *
3 C 2.1130431 * 2.1170623 * 2.4889396 * 2.7676256 * 3.4684874
4 H 2.4206278 * 3.0712892 3.3578300 3.7266815 4.2436621
5 C 1.0833801 * 1.0876763 * 3.0856570 2.9335932 * 4.1454302
6 H 0.0000000 1.8520602 * 4.1458295 3.9357409 5.2128693
7 H 1.8520602 * 0.0000000 2.9367752 * 2.5628642 * 3.9375424
8 C 4.1458295 2.9367752 * 0.0000000 1.0882063 * 1.0831599 *
9 H 3.9357409 2.5628642 * 1.0882063 * 0.0000000 1.8526952 *
10 H 5.2128693 3.9375424 1.0831599 * 1.8526952 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 57.0 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 99.01%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 57.0 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 57.6 SECONDS, CPU UTILIZATION IS 98.99%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8249645282 -155.8249645282 0.004502616 0.006772810 17674846 80394
2 1 0 -155.8254181531 -0.0004536249 0.003850444 0.002121776 16920419 114071
3 2 0 -155.8254334972 -0.0000153441 0.001807009 0.001817793 16445244 128535
4 3 0 -155.8254557464 -0.0000222492 0.000435007 0.000947492 16174410 138370
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8260007678 -0.0005450214 0.001125195 0.001480363 17673856 80424
6 5 0 -155.8260066134 -0.0000058456 0.000627886 0.000408370 16410613 131633
7 6 0 -155.8260066716 -0.0000000582 0.000306051 0.000525865 15825053 148232
8 7 0 -155.8260078296 -0.0000011580 0.000092052 0.000159499 15532461 158795
9 8 0 -155.8260079277 -0.0000000981 0.000011064 0.000014405 14770240 181745
10 9 0 -155.8260079294 -0.0000000017 0.000001934 0.000001981 13868972 206199
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8260079294 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9878053630
TOTAL ELECTRON NUMBER = 30.0000060534
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.24 TOTAL CPU TIME= 65.2 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 99.04%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 65.3 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 65.9 SECONDS, CPU UTILIZATION IS 99.04%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 67.6 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 68.2 SECONDS, CPU UTILIZATION IS 99.06%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 67.9 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 68.6 SECONDS, CPU UTILIZATION IS 99.05%
NSERCH= 5 ENERGY= -155.8260079
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0015625 0.0000981 -0.0062936
2 H 1.0 0.0013501 0.0006586 0.0018725
3 C 6.0 0.0005741 -0.0000593 0.0067288
4 H 1.0 0.0013422 -0.0009528 -0.0011426
5 C 6.0 -0.0014119 -0.0011214 -0.0052579
6 H 1.0 -0.0000621 0.0007964 0.0013722
7 H 1.0 -0.0006785 0.0011908 0.0007735
8 C 6.0 -0.0022415 0.0007796 0.0044918
9 H 1.0 -0.0007121 -0.0007617 -0.0012295
10 H 1.0 0.0002771 -0.0006282 -0.0013153
MAXIMUM GRADIENT = 0.0067288 RMS GRADIENT = 0.0023377
NSERCH: 5 E= -155.8260079294 GRAD. MAX= 0.0067288 R.M.S.= 0.0023377
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0009564490
PREDICTED ENERGY CHANGE WAS -0.0014002316 RATIO= 0.683
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 3.366079
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01958742
TRIM/QA STEP HAS LENGTH = 0.075000
RADIUS OF STEP TAKEN= 0.07500 CURRENT TRUST RADIUS= 0.07500
BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4137813837 -0.4150538196 0.7465684348
H 1.0 1.2061112559 -0.5085616162 1.4868556598
C 6.0 0.7584011526 0.3163240455 -0.4718813070
H 1.0 1.7945113584 0.2371432443 -0.7955038976
C 6.0 -0.0724642954 1.0915251183 -1.1681805888
H 1.0 0.2506948194 1.5958157436 -2.0715281935
H 1.0 -1.0992807513 1.2537514856 -0.8579249755
C 6.0 -0.7502794617 -1.0233992114 0.9738279820
H 1.0 -1.5539711584 -1.0176385387 0.2458322344
H 1.0 -0.9465043032 -1.5299064515 1.9119346515
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0883729 * 1.4622914 * 2.1701989 * 2.4844474 *
2 H 1.0883729 * 0.0000000 2.1719878 * 2.4721358 * 3.3532448
3 C 1.4622914 * 2.1719878 * 0.0000000 1.0883591 * 1.3327066 *
4 H 2.1701989 * 2.4721358 * 1.0883591 * 0.0000000 2.0867329 *
5 C 2.4844474 * 3.3532448 1.3327066 * 2.0867329 * 0.0000000
6 H 3.4658134 4.2430320 2.1103874 * 2.4202476 * 1.0838716 *
7 H 2.7656224 * 3.7307608 2.1163133 * 3.0678040 1.0848631 *
8 C 1.3329549 * 2.0870361 * 2.4821464 * 3.3459622 3.0855371
9 H 2.1179932 * 3.0687707 2.7643507 * 3.7244051 2.9398752 *
10 H 2.1098227 * 2.4202461 * 3.4637910 4.2386147 4.1379898
6 H 7 H 8 C 9 H 10 H
1 C 3.4658134 2.7656224 * 1.3329549 * 2.1179932 * 2.1098227 *
2 H 4.2430320 3.7307608 2.0870361 * 3.0687707 2.4202461 *
3 C 2.1103874 * 2.1163133 * 2.4821464 * 2.7643507 * 3.4637910
4 H 2.4202476 * 3.0678040 3.3459622 3.7244051 4.2386147
5 C 1.0838716 * 1.0848631 * 3.0855371 2.9398752 * 4.1379898
6 H 0.0000000 1.8472344 * 4.1396172 3.9315546 5.2030185
7 H 1.8472344 * 0.0000000 2.9432187 * 2.5659766 * 3.9299128
8 C 4.1396172 2.9432187 * 0.0000000 1.0844037 * 1.0840193 *
9 H 3.9315546 2.5659766 * 1.0844037 * 0.0000000 1.8458959 *
10 H 5.2030185 3.9299128 1.0840193 * 1.8458959 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 67.9 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 68.6 SECONDS, CPU UTILIZATION IS 99.05%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 67.9 ( 1.1 MIN)
TOTAL WALL CLOCK TIME= 68.6 SECONDS, CPU UTILIZATION IS 99.05%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8249776796 -155.8249776796 0.005235846 0.006945215 17684294 80154
2 1 0 -155.8255229281 -0.0005452485 0.001027112 0.000736365 16947905 114752
3 2 0 -155.8255291223 -0.0000061942 0.000457070 0.000276425 16217920 139125
4 3 0 -155.8255296541 -0.0000005318 0.000188865 0.000206701 15604901 157766
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261017093 -0.0005720552 0.000830071 0.001424866 17685078 80137
6 5 0 -155.8261076345 -0.0000059253 0.000513612 0.000280809 16412115 131891
7 6 0 -155.8261078212 -0.0000001867 0.000277023 0.000209516 15643609 154043
8 7 0 -155.8261081858 -0.0000003646 0.000060735 0.000097155 15203973 167428
9 8 0 -155.8261082220 -0.0000000362 0.000014976 0.000028965 14649949 185858
10 9 0 -155.8261082255 -0.0000000035 0.000003350 0.000003360 13901204 203794
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261082255 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9933849837
TOTAL ELECTRON NUMBER = 30.0000052914
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 76.1 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 76.9 SECONDS, CPU UTILIZATION IS 99.06%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 76.2 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 76.9 SECONDS, CPU UTILIZATION IS 99.06%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 78.5 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 79.2 SECONDS, CPU UTILIZATION IS 99.08%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 78.8 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 79.6 SECONDS, CPU UTILIZATION IS 99.07%
NSERCH= 6 ENERGY= -155.8261082
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0003776 0.0037759 0.0018202
2 H 1.0 0.0000656 -0.0007827 -0.0008747
3 C 6.0 -0.0001295 -0.0022975 -0.0005126
4 H 1.0 -0.0004635 0.0000546 0.0004935
5 C 6.0 -0.0000722 0.0006849 0.0010086
6 H 1.0 -0.0005427 -0.0001577 0.0004539
7 H 1.0 0.0006290 0.0001965 -0.0010444
8 C 6.0 0.0007400 -0.0024039 -0.0027867
9 H 1.0 -0.0000124 -0.0001178 0.0017212
10 H 1.0 -0.0005920 0.0010477 -0.0002790
MAXIMUM GRADIENT = 0.0037759 RMS GRADIENT = 0.0012550
NSERCH: 6 E= -155.8261082255 GRAD. MAX= 0.0037759 R.M.S.= 0.0012550
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001002961
PREDICTED ENERGY CHANGE WAS -0.0003558793 RATIO= 0.282
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 4.345372
TRIM/QA LAMBDA FOR NON-TS MODES = -0.02387427
TRIM/QA STEP HAS LENGTH = 0.075000
RADIUS OF STEP TAKEN= 0.07500 CURRENT TRUST RADIUS= 0.07500
BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4173245838 -0.4338849445 0.7363839665
H 1.0 1.2014105712 -0.5044913685 1.4876278340
C 6.0 0.7579951760 0.3139952267 -0.4756184236
H 1.0 1.7972672279 0.2447714572 -0.7945535172
C 6.0 -0.0682343151 1.1048206892 -1.1586410761
H 1.0 0.2500003789 1.5864928032 -2.0773638237
H 1.0 -1.1008855675 1.2475229678 -0.8543349044
C 6.0 -0.7604014958 -1.0078314953 0.9830744792
H 1.0 -1.5511304701 -1.0168121435 0.2398050808
H 1.0 -0.9423460893 -1.5345831923 1.9136203846
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0881836 * 1.4643534 * 2.1699276 * 2.4888757 *
2 H 1.0881836 * 0.0000000 2.1727571 * 2.4748316 * 3.3473307
3 C 1.4643534 * 2.1727571 * 0.0000000 1.0893108 * 1.3321336 *
4 H 2.1699276 * 2.4748316 * 1.0893108 * 0.0000000 2.0862264 *
5 C 2.4888757 * 3.3473307 1.3321336 * 2.0862264 * 0.0000000
6 H 3.4680110 4.2410567 2.1078181 * 2.4165788 * 1.0850497 *
7 H 2.7681187 * 3.7222186 2.1143173 * 3.0673073 1.0859718 *
8 C 1.3331577 * 2.0872546 * 2.4860690 * 3.3571781 3.0869629
9 H 2.1121577 * 3.0652922 2.7595181 * 3.7246823 2.9421010 *
10 H 2.1085840 * 2.4162474 * 3.4665350 4.2433230 4.1435872
6 H 7 H 8 C 9 H 10 H
1 C 3.4680110 2.7681187 * 1.3331577 * 2.1121577 * 2.1085840 *
2 H 4.2410567 3.7222186 2.0872546 * 3.0652922 2.4162474 *
3 C 2.1078181 * 2.1143173 * 2.4860690 * 2.7595181 * 3.4665350
4 H 2.4165788 * 3.0673073 3.3571781 3.7246823 4.2433230
5 C 1.0850497 * 1.0859718 * 3.0869629 2.9421010 * 4.1435872
6 H 0.0000000 1.8535353 * 4.1373558 3.9230780 5.2048785
7 H 1.8535353 * 0.0000000 2.9289292 * 2.5548143 * 3.9276998
8 C 4.1373558 2.9289292 * 0.0000000 1.0852568 * 1.0846598 *
9 H 3.9230780 2.5548143 * 1.0852568 * 0.0000000 1.8548215 *
10 H 5.2048785 3.9276998 1.0846598 * 1.8548215 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 78.8 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 79.6 SECONDS, CPU UTILIZATION IS 99.08%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 78.8 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 79.6 SECONDS, CPU UTILIZATION IS 99.08%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8248058132 -155.8248058132 0.005862175 0.006897055 17684682 80126
2 1 0 -155.8254015614 -0.0005957483 0.001003678 0.000807773 16941164 114997
3 2 0 -155.8254086346 -0.0000070731 0.000443129 0.000449276 16249742 136957
4 3 0 -155.8254102587 -0.0000016241 0.000208541 0.000276269 15810488 150556
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8259720044 -0.0005617457 0.000928755 0.001450014 17685003 80114
6 5 0 -155.8259779605 -0.0000059561 0.000617320 0.000421667 16414707 131631
7 6 0 -155.8259782301 -0.0000002696 0.000323957 0.000277896 15692117 152131
8 7 0 -155.8259787813 -0.0000005512 0.000070200 0.000120579 15320369 164361
9 8 0 -155.8259788334 -0.0000000521 0.000013954 0.000030400 14754732 182814
10 9 0 -155.8259788372 -0.0000000038 0.000003682 0.000003793 13940178 202912
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8259788372 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9916484894
TOTAL ELECTRON NUMBER = 30.0000046362
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 87.1 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 87.9 SECONDS, CPU UTILIZATION IS 99.09%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 87.1 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 87.9 SECONDS, CPU UTILIZATION IS 99.09%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 89.4 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 90.2 SECONDS, CPU UTILIZATION IS 99.09%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 89.7 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 90.6 SECONDS, CPU UTILIZATION IS 99.08%
NSERCH= 7 ENERGY= -155.8259788
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0024092 -0.0029765 -0.0007273
2 H 1.0 -0.0008279 0.0009570 -0.0000156
3 C 6.0 -0.0023914 -0.0011796 -0.0023543
4 H 1.0 0.0002557 0.0006159 0.0009720
5 C 6.0 0.0018492 0.0040263 0.0035407
6 H 1.0 -0.0003517 -0.0017167 -0.0013010
7 H 1.0 -0.0002351 -0.0008245 -0.0008469
8 C 6.0 -0.0023114 0.0024790 0.0010435
9 H 1.0 0.0008656 -0.0007432 -0.0001767
10 H 1.0 0.0007378 -0.0006377 -0.0001344
MAXIMUM GRADIENT = 0.0040263 RMS GRADIENT = 0.0016743
NSERCH: 7 E= -155.8259788372 GRAD. MAX= 0.0040263 R.M.S.= 0.0016743
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0001293883
PREDICTED ENERGY CHANGE WAS -0.0002210917 RATIO= -0.585
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 3.324171
TRIM/QA LAMBDA FOR NON-TS MODES = -0.09084346
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4138517241 -0.4300258572 0.7382371066
H 1.0 1.2023646410 -0.5069105045 1.4876598444
C 6.0 0.7613401590 0.3231228327 -0.4700063243
H 1.0 1.7972520570 0.2428785522 -0.7977199476
C 6.0 -0.0739072212 1.0897633917 -1.1707418207
H 1.0 0.2529469907 1.5924434032 -2.0742067331
H 1.0 -1.0998108764 1.2490013092 -0.8495933399
C 6.0 -0.7588101955 -1.0122452492 0.9831063018
H 1.0 -1.5511354013 -1.0136492999 0.2380710646
H 1.0 -0.9430918775 -1.5343785782 1.9151938482
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0905495 * 1.4655488 * 2.1738815 * 2.4883466 *
2 H 1.0905495 * 0.0000000 2.1716157 * 2.4777077 * 3.3534067
3 C 1.4655488 * 2.1716157 * 0.0000000 1.0894718 * 1.3328189 *
4 H 2.1738815 * 2.4777077 * 1.0894718 * 0.0000000 2.0874856 *
5 C 2.4883466 * 3.3534067 1.3328189 * 2.0874856 * 0.0000000
6 H 3.4678686 4.2421191 2.1078656 * 2.4157032 * 1.0843292 *
7 H 2.7625192 * 3.7210201 2.1131068 * 3.0672378 1.0867251 *
8 C 1.3319446 * 2.0871378 * 2.4911044 * 3.3585908 3.0865181
9 H 2.1099661 * 3.0659450 2.7633090 * 3.7233619 2.9310923 *
10 H 2.1085820 * 2.4169112 * 3.4705302 4.2459427 4.1430185
6 H 7 H 8 C 9 H 10 H
1 C 3.4678686 2.7625192 * 1.3319446 * 2.1099661 * 2.1085820 *
2 H 4.2421191 3.7210201 2.0871378 * 3.0659450 2.4169112 *
3 C 2.1078656 * 2.1131068 * 2.4911044 * 2.7633090 * 3.4705302
4 H 2.4157032 * 3.0672378 3.3585908 3.7233619 4.2459427
5 C 1.0843292 * 1.0867251 * 3.0865181 2.9310923 * 4.1430185
6 H 0.0000000 1.8567672 * 4.1418859 3.9233992 5.2079595
7 H 1.8567672 * 0.0000000 2.9305811 * 2.5507441 * 3.9262976
8 C 4.1418859 2.9305811 * 0.0000000 1.0875931 * 1.0841449 *
9 H 3.9233992 2.5507441 * 1.0875931 * 0.0000000 1.8583909 *
10 H 5.2079595 3.9262976 1.0841449 * 1.8583909 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 89.7 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 90.6 SECONDS, CPU UTILIZATION IS 99.08%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 89.8 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 90.6 SECONDS, CPU UTILIZATION IS 99.08%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8252793067 -155.8252793067 0.004564081 0.004437787 17681690 80180
2 1 0 -155.8255689016 -0.0002895949 0.000821673 0.000564200 16818563 118662
3 2 0 -155.8255722142 -0.0000033126 0.000422423 0.000352071 16097552 141131
4 3 0 -155.8255732122 -0.0000009980 0.000126524 0.000240963 15666289 154190
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261543275 -0.0005811153 0.000862024 0.001438692 17680347 80206
6 5 0 -155.8261604401 -0.0000061125 0.000541764 0.000382013 16416730 131439
7 6 0 -155.8261607120 -0.0000002719 0.000269110 0.000249714 15684577 152344
8 7 0 -155.8261612085 -0.0000004965 0.000061474 0.000122807 15303217 164581
9 8 0 -155.8261612561 -0.0000000476 0.000015923 0.000031898 14740606 183583
10 9 0 -155.8261612600 -0.0000000040 0.000001410 0.000001779 13935802 202904
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261612600 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9902809442
TOTAL ELECTRON NUMBER = 30.0000059461
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.23 TOTAL CPU TIME= 98.0 ( 1.6 MIN)
TOTAL WALL CLOCK TIME= 98.9 SECONDS, CPU UTILIZATION IS 99.10%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 98.0 ( 1.6 MIN)
TOTAL WALL CLOCK TIME= 98.9 SECONDS, CPU UTILIZATION IS 99.10%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 100.3 ( 1.7 MIN)
TOTAL WALL CLOCK TIME= 101.2 SECONDS, CPU UTILIZATION IS 99.10%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 100.7 ( 1.7 MIN)
TOTAL WALL CLOCK TIME= 101.6 SECONDS, CPU UTILIZATION IS 99.10%
NSERCH= 8 ENERGY= -155.8261613
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0021444 -0.0032126 -0.0017192
2 H 1.0 0.0004812 0.0005383 0.0005642
3 C 6.0 0.0005099 0.0022263 0.0003400
4 H 1.0 0.0001372 -0.0001570 -0.0001214
5 C 6.0 0.0000531 0.0002282 -0.0008589
6 H 1.0 0.0003753 -0.0005803 -0.0000209
7 H 1.0 -0.0003004 0.0002097 0.0006024
8 C 6.0 0.0003409 0.0010283 0.0026977
9 H 1.0 -0.0000195 -0.0002315 -0.0014120
10 H 1.0 0.0005667 -0.0000494 -0.0000719
MAXIMUM GRADIENT = 0.0032126 RMS GRADIENT = 0.0011060
NSERCH: 8 E= -155.8261612600 GRAD. MAX= 0.0032126 R.M.S.= 0.0011060
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001824228
PREDICTED ENERGY CHANGE WAS -0.0003146846 RATIO= 0.580
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 3.302533
TRIM/QA LAMBDA FOR NON-TS MODES = -0.04689256
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4150232718 -0.4171893099 0.7449856896
H 1.0 1.2043378742 -0.5069105228 1.4895183130
C 6.0 0.7626326754 0.3153667940 -0.4716656616
H 1.0 1.7982333407 0.2409861197 -0.7983590810
C 6.0 -0.0727357759 1.0865859776 -1.1692351655
H 1.0 0.2484698989 1.5964409080 -2.0709946166
H 1.0 -1.0992340323 1.2498470126 -0.8548166726
C 6.0 -0.7517738569 -1.0193259019 0.9744690327
H 1.0 -1.5569852260 -1.0122997986 0.2463063394
H 1.0 -0.9469681697 -1.5335012785 1.9097918226
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0887590 * 1.4620914 * 2.1744834 * 2.4826378 *
2 H 1.0887590 * 0.0000000 2.1719775 * 2.4792023 * 3.3524794
3 C 1.4620914 * 2.1719775 * 0.0000000 1.0884529 * 1.3338751 *
4 H 2.1744834 * 2.4792023 * 1.0884529 * 0.0000000 2.0864117 *
5 C 2.4826378 * 3.3524794 1.3338751 * 2.0864117 * 0.0000000
6 H 3.4658609 4.2444108 2.1126683 * 2.4204598 * 1.0845715 *
7 H 2.7624903 * 3.7267341 2.1181609 * 3.0685998 1.0859152 *
8 C 1.3329091 * 2.0866764 * 2.4831708 * 3.3516925 3.0808157
9 H 2.1193525 * 3.0701628 2.7674554 * 3.7308904 2.9346338 *
10 H 2.1113850 * 2.4204620 * 3.4658892 4.2448814 4.1363688
6 H 7 H 8 C 9 H 10 H
1 C 3.4658609 2.7624903 * 1.3329091 * 2.1193525 * 2.1113850 *
2 H 4.2444108 3.7267341 2.0866764 * 3.0701628 2.4204620 *
3 C 2.1126683 * 2.1181609 * 2.4831708 * 2.7674554 * 3.4658892
4 H 2.4204598 * 3.0685998 3.3516925 3.7308904 4.2448814
5 C 1.0845715 * 1.0859152 * 3.0808157 2.9346338 * 4.1363688
6 H 0.0000000 1.8481131 * 4.1373388 3.9287504 5.2031020
7 H 1.8481131 * 0.0000000 2.9353297 * 2.5572087 * 3.9259741
8 C 4.1373388 2.9353297 * 0.0000000 1.0856499 * 1.0850373 *
9 H 3.9287504 2.5572087 * 1.0856499 * 0.0000000 1.8468773 *
10 H 5.2031020 3.9259741 1.0850373 * 1.8468773 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 100.7 ( 1.7 MIN)
TOTAL WALL CLOCK TIME= 101.6 SECONDS, CPU UTILIZATION IS 99.10%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 100.7 ( 1.7 MIN)
TOTAL WALL CLOCK TIME= 101.6 SECONDS, CPU UTILIZATION IS 99.09%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8253659199 -155.8253659199 0.003348656 0.004955614 17687903 80103
2 1 0 -155.8255889351 -0.0002230151 0.001126417 0.000572241 16812512 119477
3 2 0 -155.8255878733 0.0000010618 0.000653108 0.001157683 16144090 141556
4 3 0 -155.8255934540 -0.0000055807 0.000131375 0.000254115 15835724 151049
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261485576 -0.0005551036 0.000918801 0.001463117 17687860 80107
6 5 0 -155.8261547129 -0.0000061553 0.000457153 0.000355210 16421583 131505
7 6 0 -155.8261550960 -0.0000003832 0.000211254 0.000235190 15702857 151776
8 7 0 -155.8261554565 -0.0000003605 0.000030894 0.000033078 15286972 164536
9 8 0 -155.8261554628 -0.0000000063 0.000018434 0.000022658 14441575 192150
10 9 0 -155.8261554657 -0.0000000029 0.000002325 0.000004776 13574868 215595
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261554657 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9916872882
TOTAL ELECTRON NUMBER = 30.0000055333
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 108.9 ( 1.8 MIN)
TOTAL WALL CLOCK TIME= 109.9 SECONDS, CPU UTILIZATION IS 99.11%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 108.9 ( 1.8 MIN)
TOTAL WALL CLOCK TIME= 109.9 SECONDS, CPU UTILIZATION IS 99.11%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 111.2 ( 1.9 MIN)
TOTAL WALL CLOCK TIME= 112.2 SECONDS, CPU UTILIZATION IS 99.12%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 111.6 ( 1.9 MIN)
TOTAL WALL CLOCK TIME= 112.5 SECONDS, CPU UTILIZATION IS 99.12%
NSERCH= 9 ENERGY= -155.8261555
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0001363 0.0030896 0.0007804
2 H 1.0 0.0000391 -0.0003211 -0.0004571
3 C 6.0 0.0014948 -0.0030036 0.0008196
4 H 1.0 -0.0003994 0.0003432 0.0000186
5 C 6.0 -0.0005237 0.0002097 0.0002681
6 H 1.0 -0.0004346 0.0002736 0.0001665
7 H 1.0 0.0000174 0.0005825 -0.0006833
8 C 6.0 0.0012940 -0.0012541 -0.0022234
9 H 1.0 -0.0006864 -0.0001070 0.0012217
10 H 1.0 -0.0006649 0.0001873 0.0000888
MAXIMUM GRADIENT = 0.0030896 RMS GRADIENT = 0.0010775
NSERCH: 9 E= -155.8261554657 GRAD. MAX= 0.0030896 R.M.S.= 0.0010775
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000057943
PREDICTED ENERGY CHANGE WAS -0.0001729859 RATIO= -0.033
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.054036
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00555913
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4165508238 -0.4230344737 0.7434042701
H 1.0 1.2045591364 -0.5089984716 1.4895393211
C 6.0 0.7596865597 0.3181157057 -0.4722830897
H 1.0 1.7951296280 0.2374064466 -0.7997615295
C 6.0 -0.0738346689 1.0872775636 -1.1717514546
H 1.0 0.2553708064 1.6062924571 -2.0658606099
H 1.0 -1.1039613171 1.2367018546 -0.8603683547
C 6.0 -0.7563542304 -1.0103410759 0.9812006030
H 1.0 -1.5533392038 -1.0082491701 0.2435735342
H 1.0 -0.9428075341 -1.5351708363 1.9123073099
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0886066 * 1.4645619 * 2.1721009 * 2.4878388 *
2 H 1.0886066 * 0.0000000 2.1750349 * 2.4792725 * 3.3563159
3 C 1.4645619 * 2.1750349 * 0.0000000 1.0889897 * 1.3325253 *
4 H 2.1721009 * 2.4792725 * 1.0889897 * 0.0000000 2.0865486 *
5 C 2.4878388 * 3.3563159 1.3325253 * 2.0865486 * 0.0000000
6 H 3.4693106 4.2445592 2.1102661 * 2.4182045 * 1.0849811 *
7 H 2.7638322 * 3.7281098 2.1136684 * 3.0670821 1.0864842 *
8 C 1.3331101 * 2.0868478 * 2.4851141 * 3.3524275 3.0823756
9 H 2.1148933 * 3.0671950 2.7607576 * 3.7218879 2.9297288 *
10 H 2.1097480 * 2.4172187 * 3.4669047 4.2418920 4.1405033
6 H 7 H 8 C 9 H 10 H
1 C 3.4693106 2.7638322 * 1.3331101 * 2.1148933 * 2.1097480 *
2 H 4.2445592 3.7281098 2.0868478 * 3.0671950 2.4172187 *
3 C 2.1102661 * 2.1136684 * 2.4851141 * 2.7607576 * 3.4669047
4 H 2.4182045 * 3.0670821 3.3524275 3.7218879 4.2418920
5 C 1.0849811 * 1.0864842 * 3.0823756 2.9297288 * 4.1405033
6 H 0.0000000 1.8540746 * 4.1418523 3.9294715 5.2086700
7 H 1.8540746 * 0.0000000 2.9259885 * 2.5417382 * 3.9238985
8 C 4.1418523 2.9259885 * 0.0000000 1.0859480 * 1.0849750 *
9 H 3.9294715 2.5417382 * 1.0859480 * 0.0000000 1.8533936 *
10 H 5.2086700 3.9238985 1.0849750 * 1.8533936 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 111.6 ( 1.9 MIN)
TOTAL WALL CLOCK TIME= 112.6 SECONDS, CPU UTILIZATION IS 99.11%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 111.6 ( 1.9 MIN)
TOTAL WALL CLOCK TIME= 112.6 SECONDS, CPU UTILIZATION IS 99.12%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8254920975 -155.8254920975 0.002637310 0.002749581 17687136 80111
2 1 0 -155.8256188453 -0.0001267478 0.000692365 0.000426199 16728700 121357
3 2 0 -155.8256202344 -0.0000013891 0.000416273 0.000539213 16023171 143744
4 3 0 -155.8256214549 -0.0000012205 0.000124762 0.000268337 15654135 155172
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261932769 -0.0005718220 0.000874757 0.001439883 17687169 80116
6 5 0 -155.8261995595 -0.0000062826 0.000531108 0.000358672 16425511 131196
7 6 0 -155.8261999078 -0.0000003483 0.000272379 0.000240115 15691790 152168
8 7 0 -155.8262003016 -0.0000003938 0.000044162 0.000078724 15254547 165553
9 8 0 -155.8262003228 -0.0000000212 0.000017691 0.000037102 14617994 187962
10 9 0 -155.8262003278 -0.0000000050 0.000002235 0.000002025 13938119 203104
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262003278 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9910810574
TOTAL ELECTRON NUMBER = 30.0000053041
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.23 TOTAL CPU TIME= 119.8 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 120.8 SECONDS, CPU UTILIZATION IS 99.14%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 119.8 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 120.9 SECONDS, CPU UTILIZATION IS 99.13%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 122.1 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 123.2 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.35 TOTAL CPU TIME= 122.5 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 123.5 SECONDS, CPU UTILIZATION IS 99.13%
NSERCH= 10 ENERGY= -155.8262003
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0014286 0.0003144 0.0008700
2 H 1.0 -0.0003525 -0.0000327 -0.0000432
3 C 6.0 -0.0007506 0.0001265 -0.0003513
4 H 1.0 -0.0002918 -0.0005534 -0.0001779
5 C 6.0 0.0003804 -0.0001774 -0.0000894
6 H 1.0 0.0003654 0.0006606 0.0001476
7 H 1.0 -0.0003733 -0.0003157 -0.0001636
8 C 6.0 -0.0007338 0.0006614 -0.0003057
9 H 1.0 0.0000462 -0.0003274 -0.0000026
10 H 1.0 0.0002814 -0.0003562 0.0001162
MAXIMUM GRADIENT = 0.0014286 RMS GRADIENT = 0.0004687
NSERCH: 10 E= -155.8262003278 GRAD. MAX= 0.0014286 R.M.S.= 0.0004687
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000448621
PREDICTED ENERGY CHANGE WAS -0.0000793777 RATIO= 0.565
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 2.629101
TRIM/QA LAMBDA FOR NON-TS MODES = -0.02161035
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4165162796 -0.4304147181 0.7383986388
H 1.0 1.2039096666 -0.5110877411 1.4873100801
C 6.0 0.7611718252 0.3198572362 -0.4721406886
H 1.0 1.8002021918 0.2494167334 -0.7936123188
C 6.0 -0.0744352081 1.0861653350 -1.1717892364
H 1.0 0.2498851417 1.5945740165 -2.0728690796
H 1.0 -1.1002533178 1.2425391631 -0.8515969957
C 6.0 -0.7565178648 -1.0143196468 0.9805902177
H 1.0 -1.5533224784 -1.0046337217 0.2419276641
H 1.0 -0.9461562358 -1.5320966565 1.9137817184
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0896627 * 1.4652989 * 2.1734339 * 2.4879442 *
2 H 1.0896627 * 0.0000000 2.1739213 * 2.4772038 * 3.3550249
3 C 1.4652989 * 2.1739213 * 0.0000000 1.0899037 * 1.3322820 *
4 H 2.1734339 * 2.4772038 * 1.0899037 * 0.0000000 2.0874461 *
5 C 2.4879442 * 3.3550249 1.3322820 * 2.0874461 * 0.0000000
6 H 3.4686556 4.2448616 2.1091819 * 2.4185593 * 1.0842546 *
7 H 2.7617840 * 3.7222118 2.1119263 * 3.0663164 1.0859460 *
8 C 1.3325205 * 2.0864524 * 2.4887421 * 3.3588155 3.0838306
9 H 2.1110366 * 3.0654354 2.7606256 * 3.7270784 2.9252596 *
10 H 2.1100012 * 2.4180820 * 3.4694853 4.2480886 4.1395581
6 H 7 H 8 C 9 H 10 H
1 C 3.4686556 2.7617840 * 1.3325205 * 2.1110366 * 2.1100012 *
2 H 4.2448616 3.7222118 2.0864524 * 3.0654354 2.4180820 *
3 C 2.1091819 * 2.1119263 * 2.4887421 * 2.7606256 * 3.4694853
4 H 2.4185593 * 3.0663164 3.3588155 3.7270784 4.2480886
5 C 1.0842546 * 1.0859460 * 3.0838306 2.9252596 * 4.1395581
6 H 0.0000000 1.8542675 * 4.1403849 3.9199136 5.2057631
7 H 1.8542675 * 0.0000000 2.9271959 * 2.5398531 * 3.9204170
8 C 4.1403849 2.9271959 * 0.0000000 1.0865605 * 1.0839290 *
9 H 3.9199136 2.5398531 * 1.0865605 * 0.0000000 1.8552531 *
10 H 5.2057631 3.9204170 1.0839290 * 1.8552531 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 122.5 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 123.5 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 122.5 ( 2.0 MIN)
TOTAL WALL CLOCK TIME= 123.6 SECONDS, CPU UTILIZATION IS 99.13%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8255729972 -155.8255729972 0.001167597 0.002394905 17687477 80086
2 1 0 -155.8256340975 -0.0000611002 0.000601223 0.000425970 16617021 124871
3 2 0 -155.8256344634 -0.0000003660 0.000346731 0.000571910 15940370 145994
4 3 0 -155.8256355950 -0.0000011316 0.000105602 0.000215257 15603198 156558
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261979734 -0.0005623784 0.000864851 0.001445338 17687328 80089
6 5 0 -155.8262042879 -0.0000063145 0.000504644 0.000375239 16427040 131063
7 6 0 -155.8262046480 -0.0000003600 0.000256160 0.000245514 15684604 152167
8 7 0 -155.8262050133 -0.0000003654 0.000035200 0.000062520 15238795 165685
9 8 0 -155.8262050256 -0.0000000123 0.000016918 0.000038126 14537641 190390
10 9 0 -155.8262050304 -0.0000000048 0.000002125 0.000002148 13894042 204478
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262050304 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9911039183
TOTAL ELECTRON NUMBER = 30.0000054081
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 130.7 ( 2.2 MIN)
TOTAL WALL CLOCK TIME= 131.8 SECONDS, CPU UTILIZATION IS 99.14%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 130.7 ( 2.2 MIN)
TOTAL WALL CLOCK TIME= 131.8 SECONDS, CPU UTILIZATION IS 99.14%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 133.0 ( 2.2 MIN)
TOTAL WALL CLOCK TIME= 134.2 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 133.4 ( 2.2 MIN)
TOTAL WALL CLOCK TIME= 134.5 SECONDS, CPU UTILIZATION IS 99.15%
NSERCH= 11 ENERGY= -155.8262050
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0005229 -0.0017943 -0.0008709
2 H 1.0 -0.0000409 0.0003809 0.0004495
3 C 6.0 -0.0010543 0.0012809 -0.0005928
4 H 1.0 0.0005198 0.0001579 0.0001558
5 C 6.0 0.0003135 -0.0000884 -0.0004051
6 H 1.0 0.0000926 -0.0003552 0.0000528
7 H 1.0 0.0002641 0.0002626 0.0003958
8 C 6.0 0.0001273 -0.0002631 0.0015041
9 H 1.0 0.0000784 0.0001586 -0.0004841
10 H 1.0 0.0002224 0.0002598 -0.0002051
MAXIMUM GRADIENT = 0.0017943 RMS GRADIENT = 0.0006191
NSERCH: 11 E= -155.8262050304 GRAD. MAX= 0.0017943 R.M.S.= 0.0006191
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000047026
PREDICTED ENERGY CHANGE WAS -0.0000622900 RATIO= 0.075
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.838491
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00838899
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4121230302 -0.4201416598 0.7428033981
H 1.0 1.2089311430 -0.5192419532 1.4822139468
C 6.0 0.7667791583 0.3279609217 -0.4643496700
H 1.0 1.7998149992 0.2441486319 -0.7973548184
C 6.0 -0.0717981090 1.0921790973 -1.1648813629
H 1.0 0.2461310031 1.5897116678 -2.0740207665
H 1.0 -1.1033384240 1.2386837023 -0.8594269861
C 6.0 -0.7559807927 -1.0132626611 0.9810506777
H 1.0 -1.5523154227 -1.0068440507 0.2421565804
H 1.0 -0.9493465855 -1.5331936962 1.9118090008
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0915365 * 1.4637817 * 2.1769377 * 2.4820465 *
2 H 1.0915365 * 0.0000000 2.1684928 * 2.4755490 * 3.3532162
3 C 1.4637817 * 2.1684928 * 0.0000000 1.0886138 * 1.3334114 *
4 H 2.1769377 * 2.4755490 * 1.0886138 * 0.0000000 2.0873828 *
5 C 2.4820465 * 3.3532162 1.3334114 * 2.0873828 * 0.0000000
6 H 3.4643271 4.2451708 2.1104811 * 2.4195764 * 1.0840443 *
7 H 2.7596136 * 3.7309751 2.1172723 * 3.0694059 1.0857446 *
8 C 1.3315483 * 2.0871272 * 2.4913572 * 3.3579609 3.0831827
9 H 2.1104230 * 3.0659388 2.7674998 * 3.7259019 2.9287515 *
10 H 2.1116483 * 2.4229760 * 3.4720475 4.2492827 4.1386830
6 H 7 H 8 C 9 H 10 H
1 C 3.4643271 2.7596136 * 1.3315483 * 2.1104230 * 2.1116483 *
2 H 4.2451708 3.7309751 2.0871272 * 3.0659388 2.4229760 *
3 C 2.1104811 * 2.1172723 * 2.4913572 * 2.7674998 * 3.4720475
4 H 2.4195764 * 3.0694059 3.3579609 3.7259019 4.2492827
5 C 1.0840443 * 1.0857446 * 3.0831827 2.9287515 * 4.1386830
6 H 0.0000000 1.8491962 * 4.1368061 3.9167829 5.2027438
7 H 1.8491962 * 0.0000000 2.9290404 * 2.5411536 * 3.9225969
8 C 4.1368061 2.9290404 * 0.0000000 1.0863492 * 1.0835265 *
9 H 3.9167829 2.5411536 * 1.0863492 * 0.0000000 1.8515816 *
10 H 5.2027438 3.9225969 1.0835265 * 1.8515816 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 133.4 ( 2.2 MIN)
TOTAL WALL CLOCK TIME= 134.5 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 133.4 ( 2.2 MIN)
TOTAL WALL CLOCK TIME= 134.5 SECONDS, CPU UTILIZATION IS 99.15%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8254754620 -155.8254754620 0.001938966 0.003398697 17687745 80109
2 1 0 -155.8255922375 -0.0001167755 0.000944187 0.000451470 16725273 121654
3 2 0 -155.8255932130 -0.0000009755 0.000610582 0.000618016 16103162 142183
4 3 0 -155.8255949152 -0.0000017022 0.000111983 0.000226547 15659011 156453
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261327581 -0.0005378429 0.000904817 0.001465584 17687626 80107
6 5 0 -155.8261390559 -0.0000062978 0.000476277 0.000361834 16426340 131132
7 6 0 -155.8261394177 -0.0000003618 0.000225830 0.000242914 15705562 151663
8 7 0 -155.8261397833 -0.0000003656 0.000045657 0.000053664 15292863 164435
9 8 0 -155.8261397945 -0.0000000111 0.000021076 0.000024717 14477572 190783
10 9 0 -155.8261397982 -0.0000000037 0.000002317 0.000004431 13674246 212629
11 10 0 -155.8261397983 -0.0000000002 0.000001379 0.000002057 12815543 236386
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.1 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261397983 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9916068510
TOTAL ELECTRON NUMBER = 30.0000057606
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.38 TOTAL CPU TIME= 142.8 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 99.15%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 142.8 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 99.15%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 145.1 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 146.3 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 145.5 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 146.7 SECONDS, CPU UTILIZATION IS 99.15%
NSERCH= 12 ENERGY= -155.8261398
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0051973 0.0006651 -0.0019390
2 H 1.0 0.0015343 -0.0005146 0.0000788
3 C 6.0 0.0033896 0.0005155 0.0014805
4 H 1.0 -0.0004344 -0.0004015 -0.0007566
5 C 6.0 -0.0002965 0.0011192 0.0010709
6 H 1.0 -0.0004983 -0.0007243 0.0000455
7 H 1.0 -0.0000868 -0.0001368 -0.0009739
8 C 6.0 0.0017427 -0.0007251 0.0017459
9 H 1.0 0.0002518 -0.0003281 -0.0002705
10 H 1.0 -0.0004050 0.0005307 -0.0004816
MAXIMUM GRADIENT = 0.0051973 RMS GRADIENT = 0.0014198
NSERCH: 12 E= -155.8261397983 GRAD. MAX= 0.0051973 R.M.S.= 0.0014198
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000652321
PREDICTED ENERGY CHANGE WAS -0.0000425556 RATIO= -1.533
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.389741
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01529483
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4199859975 -0.4176314214 0.7486075658
H 1.0 1.2094848602 -0.5192643483 1.4892018865
C 6.0 0.7624911682 0.3180018534 -0.4689867261
H 1.0 1.7982619563 0.2461679656 -0.7954939201
C 6.0 -0.0751830473 1.0832008752 -1.1706001161
H 1.0 0.2483561282 1.5970960049 -2.0703443960
H 1.0 -1.1041926912 1.2349731136 -0.8563166557
C 6.0 -0.7559170406 -1.0071988664 0.9741517685
H 1.0 -1.5572274913 -1.0021865389 0.2432913328
H 1.0 -0.9450598400 -1.5331586377 1.9064892604
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0872523 * 1.4632163 * 2.1735969 * 2.4861714 *
2 H 1.0872523 * 0.0000000 2.1760792 * 2.4803992 * 3.3604781
3 C 1.4632163 * 2.1760792 * 0.0000000 1.0883879 * 1.3339749 *
4 H 2.1735969 * 2.4803992 * 1.0883879 * 0.0000000 2.0859350 *
5 C 2.4861714 * 3.3604781 1.3339749 * 2.0859350 * 0.0000000
6 H 3.4691604 4.2512491 2.1129986 * 2.4191855 * 1.0854978 *
7 H 2.7622462 * 3.7325474 2.1155069 * 3.0668678 1.0865863 *
8 C 1.3346190 * 2.0895362 * 2.4787838 * 3.3505827 3.0713402
9 H 2.1228336 * 3.0724915 2.7624866 * 3.7278376 2.9230781 *
10 H 2.1091328 * 2.4174725 * 3.4619953 4.2417603 4.1316464
6 H 7 H 8 C 9 H 10 H
1 C 3.4691604 2.7622462 * 1.3346190 * 2.1228336 * 2.1091328 *
2 H 4.2512491 3.7325474 2.0895362 * 3.0724915 2.4174725 *
3 C 2.1129986 * 2.1155069 * 2.4787838 * 2.7624866 * 3.4619953
4 H 2.4191855 * 3.0668678 3.3505827 3.7278376 4.2417603
5 C 1.0854978 * 1.0865863 * 3.0713402 2.9230781 * 4.1316464
6 H 0.0000000 1.8532093 * 4.1303599 3.9203714 5.1998021
7 H 1.8532093 * 0.0000000 2.9153466 * 2.5336262 * 3.9142015
8 C 4.1303599 2.9153466 * 0.0000000 1.0845647 * 1.0870427 *
9 H 3.9203714 2.5336262 * 1.0845647 * 0.0000000 1.8501103 *
10 H 5.1998021 3.9142015 1.0870427 * 1.8501103 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 145.5 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 146.7 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 145.5 ( 2.4 MIN)
TOTAL WALL CLOCK TIME= 146.7 SECONDS, CPU UTILIZATION IS 99.14%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8255165173 -155.8255165173 0.002005569 0.002614287 17700713 79863
2 1 0 -155.8256407811 -0.0001242638 0.001767921 0.000658352 16806019 118572
3 2 0 -155.8256383535 0.0000024276 0.001003551 0.001051158 16200879 138675
4 3 0 -155.8256457033 -0.0000073498 0.000174973 0.000261304 15868494 150216
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261453416 -0.0004996384 0.000916407 0.001444626 17700361 79880
6 5 0 -155.8261519525 -0.0000066109 0.000467546 0.000358428 16445764 130569
7 6 0 -155.8261523310 -0.0000003785 0.000216194 0.000238012 15732992 151085
8 7 0 -155.8261527113 -0.0000003803 0.000044677 0.000049082 15323233 163784
9 8 0 -155.8261527228 -0.0000000115 0.000021000 0.000026772 14510826 190271
10 9 0 -155.8261527269 -0.0000000041 0.000002215 0.000004428 13751041 210797
11 10 0 -155.8261527270 -0.0000000001 0.000001412 0.000002166 12835358 236017
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261527270 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9903944359
TOTAL ELECTRON NUMBER = 30.0000060499
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.40 TOTAL CPU TIME= 154.9 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 99.15%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 154.9 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 156.2 SECONDS, CPU UTILIZATION IS 99.15%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.32 TOTAL CPU TIME= 157.2 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 158.5 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 157.6 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 158.9 SECONDS, CPU UTILIZATION IS 99.16%
NSERCH= 13 ENERGY= -155.8261527
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0037947 0.0026116 0.0033099
2 H 1.0 -0.0004341 -0.0004980 -0.0009412
3 C 6.0 0.0000348 -0.0024867 0.0004459
4 H 1.0 -0.0005818 0.0000204 0.0000133
5 C 6.0 -0.0004120 0.0002784 -0.0003322
6 H 1.0 0.0001939 0.0007648 -0.0002829
7 H 1.0 -0.0003881 -0.0000024 -0.0001372
8 C 6.0 -0.0021131 0.0007824 -0.0045430
9 H 1.0 -0.0001393 -0.0007948 0.0012688
10 H 1.0 0.0000450 -0.0006757 0.0011986
MAXIMUM GRADIENT = 0.0045430 RMS GRADIENT = 0.0015419
NSERCH: 13 E= -155.8261527270 GRAD. MAX= 0.0045430 R.M.S.= 0.0015419
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000129287
PREDICTED ENERGY CHANGE WAS -0.0001321063 RATIO= 0.098
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.412767
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00490833
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4177480582 -0.4291047052 0.7388603227
H 1.0 1.2034105645 -0.5088447448 1.4883699086
C 6.0 0.7619770988 0.3179318202 -0.4733936078
H 1.0 1.8016055050 0.2499304726 -0.7923487275
C 6.0 -0.0748849673 1.0825159906 -1.1733112101
H 1.0 0.2501721213 1.5972500463 -2.0710520005
H 1.0 -1.1017610328 1.2375456311 -0.8556847248
C 6.0 -0.7553789563 -1.0126562160 0.9816284501
H 1.0 -1.5569500965 -0.9937439408 0.2475770296
H 1.0 -0.9449382949 -1.5408243539 1.9093545598
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0887556 * 1.4649631 * 2.1727290 * 2.4867819 *
2 H 1.0887556 * 0.0000000 2.1741525 * 2.4769446 * 3.3542532
3 C 1.4649631 * 2.1741525 * 0.0000000 1.0895796 * 1.3322206 *
4 H 2.1727290 * 2.4769446 * 1.0895796 * 0.0000000 2.0879530 *
5 C 2.4867819 * 3.3542532 1.3322206 * 2.0879530 * 0.0000000
6 H 3.4684006 4.2442647 2.1097658 * 2.4201855 * 1.0846897 *
7 H 2.7621016 * 3.7226721 2.1131389 * 3.0673983 1.0859996 *
8 C 1.3325523 * 2.0850586 * 2.4879556 * 3.3584654 3.0816527
9 H 2.1117788 * 3.0650098 2.7600209 * 3.7293521 2.9199821 *
10 H 2.1125557 * 2.4202506 * 3.4707382 4.2484711 4.1402579
6 H 7 H 8 C 9 H 10 H
1 C 3.4684006 2.7621016 * 1.3325523 * 2.1117788 * 2.1125557 *
2 H 4.2442647 3.7226721 2.0850586 * 3.0650098 2.4202506 *
3 C 2.1097658 * 2.1131389 * 2.4879556 * 2.7600209 * 3.4707382
4 H 2.4201855 * 3.0673983 3.3584654 3.7293521 4.2484711
5 C 1.0846897 * 1.0859996 * 3.0816527 2.9199821 * 4.1402579
6 H 0.0000000 1.8531671 * 4.1402417 3.9185432 5.2076325
7 H 1.8531671 * 0.0000000 2.9255954 * 2.5304222 * 3.9229294
8 C 4.1402417 2.9255954 * 0.0000000 1.0870628 * 1.0842371 *
9 H 3.9185432 2.5304222 * 1.0870628 * 0.0000000 1.8534724 *
10 H 5.2076325 3.9229294 1.0842371 * 1.8534724 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 157.6 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 158.9 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 157.6 ( 2.6 MIN)
TOTAL WALL CLOCK TIME= 158.9 SECONDS, CPU UTILIZATION IS 99.16%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8255077616 -155.8255077616 0.001997082 0.002389726 17689005 80061
2 1 0 -155.8256324848 -0.0001247232 0.000703489 0.000437458 16725776 121933
3 2 0 -155.8256324457 0.0000000391 0.000426323 0.000866585 16048103 144895
4 3 0 -155.8256349226 -0.0000024768 0.000094953 0.000244090 15727168 154289
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261920406 -0.0005571181 0.000878347 0.001466422 17688763 80064
6 5 0 -155.8261985393 -0.0000064986 0.000461286 0.000349132 16432970 130770
7 6 0 -155.8261988869 -0.0000003476 0.000229923 0.000226103 15682054 152396
8 7 0 -155.8261992067 -0.0000003199 0.000030725 0.000043272 15211929 166130
9 8 0 -155.8261992129 -0.0000000061 0.000013845 0.000031021 14451832 192676
10 9 0 -155.8261992160 -0.0000000031 0.000001890 0.000003149 13734471 208624
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261992160 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9912730390
TOTAL ELECTRON NUMBER = 30.0000047704
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 165.8 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 167.2 SECONDS, CPU UTILIZATION IS 99.16%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 165.8 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 167.2 SECONDS, CPU UTILIZATION IS 99.16%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 168.1 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 169.5 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 168.5 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 169.9 SECONDS, CPU UTILIZATION IS 99.17%
NSERCH= 14 ENERGY= -155.8261992
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0002477 -0.0010895 -0.0008239
2 H 1.0 -0.0007167 0.0007237 0.0003684
3 C 6.0 -0.0006898 0.0004549 -0.0010227
4 H 1.0 0.0003931 0.0001259 0.0002772
5 C 6.0 0.0000766 -0.0007208 0.0000457
6 H 1.0 0.0001518 0.0001075 0.0000243
7 H 1.0 0.0001694 0.0003769 0.0002195
8 C 6.0 0.0008065 -0.0001026 0.0016311
9 H 1.0 -0.0004208 0.0005129 -0.0003391
10 H 1.0 -0.0000178 -0.0003888 -0.0003805
MAXIMUM GRADIENT = 0.0016311 RMS GRADIENT = 0.0005782
NSERCH: 14 E= -155.8261992160 GRAD. MAX= 0.0016311 R.M.S.= 0.0005782
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000464890
PREDICTED ENERGY CHANGE WAS -0.0001081483 RATIO= 0.430
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.609695
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01227626
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4187014674 -0.4282555228 0.7413425276
H 1.0 1.2088147288 -0.5230990422 1.4852716584
C 6.0 0.7616165973 0.3243062342 -0.4679980323
H 1.0 1.8000153607 0.2527236480 -0.7911747723
C 6.0 -0.0747506618 1.0865513036 -1.1710076240
H 1.0 0.2470733420 1.5922158249 -2.0743289574
H 1.0 -1.1032707927 1.2346510390 -0.8544310312
C 6.0 -0.7568682665 -1.0100143727 0.9798001055
H 1.0 -1.5520962278 -1.0000938759 0.2402742008
H 1.0 -0.9482355475 -1.5289852361 1.9122519249
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0893598 * 1.4650749 * 2.1726412 * 2.4890195 *
2 H 1.0893598 * 0.0000000 2.1756250 * 2.4766161 * 3.3607044
3 C 1.4650749 * 2.1756250 * 0.0000000 1.0898804 * 1.3321975 *
4 H 2.1726412 * 2.4766161 * 1.0898804 * 0.0000000 2.0866934 *
5 C 2.4890195 * 3.3607044 1.3321975 * 2.0866934 * 0.0000000
6 H 3.4698367 4.2509128 2.1101300 * 2.4191637 * 1.0840926 *
7 H 2.7619108 * 3.7295621 2.1108915 * 3.0654940 1.0862817 *
8 C 1.3331427 * 2.0872225 * 2.4864286 * 3.3568606 3.0800724
9 H 2.1123712 * 3.0659700 2.7584329 * 3.7242571 2.9203346 *
10 H 2.1097752 * 2.4180540 * 3.4675457 4.2468677 4.1364836
6 H 7 H 8 C 9 H 10 H
1 C 3.4698367 2.7619108 * 1.3331427 * 2.1123712 * 2.1097752 *
2 H 4.2509128 3.7295621 2.0872225 * 3.0659700 2.4180540 *
3 C 2.1101300 * 2.1108915 * 2.4864286 * 2.7584329 * 3.4675457
4 H 2.4191637 * 3.0654940 3.3568606 3.7242571 4.2468677
5 C 1.0840926 * 1.0862817 * 3.0800724 2.9203346 * 4.1364836
6 H 0.0000000 1.8545708 * 4.1360857 3.9133705 5.2022578
7 H 1.8545708 * 0.0000000 2.9194043 * 2.5286179 * 3.9135989
8 C 4.1360857 2.9194043 * 0.0000000 1.0859947 * 1.0841672 *
9 H 3.9133705 2.5286179 * 1.0859947 * 0.0000000 1.8546922 *
10 H 5.2022578 3.9135989 1.0841672 * 1.8546922 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 168.5 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 169.9 SECONDS, CPU UTILIZATION IS 99.18%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 168.5 ( 2.8 MIN)
TOTAL WALL CLOCK TIME= 169.9 SECONDS, CPU UTILIZATION IS 99.17%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256231027 -155.8256231027 0.001763328 0.001871716 17693465 79959
2 1 0 -155.8256804210 -0.0000573184 0.000559619 0.000390537 16631865 124343
3 2 0 -155.8256812821 -0.0000008611 0.000326871 0.000305245 15960560 145111
4 3 0 -155.8256819867 -0.0000007045 0.000069069 0.000156722 15555446 157350
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262040372 -0.0005220505 0.000849508 0.001428420 17693241 79961
6 5 0 -155.8262105663 -0.0000065292 0.000534914 0.000367848 16438115 130626
7 6 0 -155.8262108730 -0.0000003066 0.000274412 0.000241909 15697633 152064
8 7 0 -155.8262112969 -0.0000004240 0.000054194 0.000106106 15281870 165015
9 8 0 -155.8262113320 -0.0000000351 0.000016902 0.000036007 14705895 185162
10 9 0 -155.8262113367 -0.0000000047 0.000001580 0.000001963 13962567 202104
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.3 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262113367 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9911164592
TOTAL ELECTRON NUMBER = 30.0000058554
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.54 TOTAL CPU TIME= 177.0 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 178.6 SECONDS, CPU UTILIZATION IS 99.11%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 177.0 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 178.6 SECONDS, CPU UTILIZATION IS 99.11%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 179.4 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 180.9 SECONDS, CPU UTILIZATION IS 99.12%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 179.7 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 181.3 SECONDS, CPU UTILIZATION IS 99.12%
NSERCH= 15 ENERGY= -155.8262113
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0005369 -0.0010480 -0.0000678
2 H 1.0 0.0000745 -0.0002558 0.0001519
3 C 6.0 -0.0018462 0.0016188 -0.0001460
4 H 1.0 0.0003673 -0.0001244 -0.0000186
5 C 6.0 0.0010698 0.0003226 -0.0006207
6 H 1.0 -0.0000577 -0.0004154 0.0000177
7 H 1.0 0.0000216 -0.0001101 0.0003735
8 C 6.0 -0.0007329 -0.0001378 0.0006425
9 H 1.0 0.0003661 -0.0002853 -0.0003412
10 H 1.0 0.0002006 0.0004355 0.0000088
MAXIMUM GRADIENT = 0.0018462 RMS GRADIENT = 0.0006105
NSERCH: 15 E= -155.8262113367 GRAD. MAX= 0.0018462 R.M.S.= 0.0006105
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000121207
PREDICTED ENERGY CHANGE WAS -0.0000514988 RATIO= 0.235
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.415798
TRIM/QA LAMBDA FOR NON-TS MODES = -0.02115196
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4135413884 -0.4168611043 0.7465875680
H 1.0 1.2112894617 -0.5183715806 1.4826567231
C 6.0 0.7672082105 0.3200141082 -0.4663710037
H 1.0 1.8004810682 0.2463076580 -0.7970399537
C 6.0 -0.0732998869 1.0849820824 -1.1666715501
H 1.0 0.2486285808 1.5978839613 -2.0666928360
H 1.0 -1.1055997750 1.2287442519 -0.8620543264
C 6.0 -0.7569502798 -1.0109950328 0.9751599138
H 1.0 -1.5591570203 -0.9992719884 0.2457917035
H 1.0 -0.9451417476 -1.5324323557 1.9086337615
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0901854 * 1.4626462 * 2.1785730 * 2.4805459 *
2 H 1.0901854 * 0.0000000 2.1676734 * 2.4756611 * 3.3525890
3 C 1.4626462 * 2.1676734 * 0.0000000 1.0873948 * 1.3349347 *
4 H 2.1785730 * 2.4756611 * 1.0873948 * 0.0000000 2.0859188 *
5 C 2.4805459 * 3.3525890 1.3349347 * 2.0859188 * 0.0000000
6 H 3.4642374 4.2430102 2.1125591 * 2.4180618 * 1.0847786 *
7 H 2.7574509 * 3.7306915 2.1189067 * 3.0683407 1.0858648 *
8 C 1.3324005 * 2.0914585 * 2.4844830 * 3.3558840 3.0737501
9 H 2.1169643 * 3.0718844 2.7676103 * 3.7317737 2.9235148 *
10 H 2.1073373 * 2.4207377 * 3.4647291 4.2453540 4.1314004
6 H 7 H 8 C 9 H 10 H
1 C 3.4642374 2.7574509 * 1.3324005 * 2.1169643 * 2.1073373 *
2 H 4.2430102 3.7306915 2.0914585 * 3.0718844 2.4207377 *
3 C 2.1125591 * 2.1189067 * 2.4844830 * 2.7676103 * 3.4647291
4 H 2.4180618 * 3.0683407 3.3558840 3.7317737 4.2453540
5 C 1.0847786 * 1.0858648 * 3.0737501 2.9235148 * 4.1314004
6 H 0.0000000 1.8496898 * 4.1316228 3.9192975 5.1987681
7 H 1.8496898 * 0.0000000 2.9177636 * 2.5292476 * 3.9149145
8 C 4.1316228 2.9177636 * 0.0000000 1.0842744 * 1.0856732 *
9 H 3.9192975 2.5292476 * 1.0842744 * 0.0000000 1.8510317 *
10 H 5.1987681 3.9149145 1.0856732 * 1.8510317 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 179.7 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 181.3 SECONDS, CPU UTILIZATION IS 99.11%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 179.7 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 181.3 SECONDS, CPU UTILIZATION IS 99.11%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8254894564 -155.8254894564 0.002618351 0.003983877 17700536 79865
2 1 0 -155.8256167712 -0.0001273148 0.001493781 0.000570536 16769120 120441
3 2 0 -155.8256156384 0.0000011328 0.000859609 0.000837931 16098761 142463
4 3 0 -155.8256203552 -0.0000047168 0.000159611 0.000209757 15765929 153806
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261257329 -0.0005053777 0.000919301 0.001469431 17700514 79868
6 5 0 -155.8261323143 -0.0000065814 0.000408017 0.000346095 16445097 130576
7 6 0 -155.8261326984 -0.0000003841 0.000165258 0.000240378 15728054 151136
8 7 0 -155.8261330591 -0.0000003607 0.000030296 0.000052169 15316911 163632
9 8 0 -155.8261330675 -0.0000000083 0.000014358 0.000032400 14506008 190092
10 9 0 -155.8261330716 -0.0000000041 0.000001812 0.000004714 13775687 209796
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261330716 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9915460008
TOTAL ELECTRON NUMBER = 30.0000055433
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.23 TOTAL CPU TIME= 187.9 ( 3.1 MIN)
TOTAL WALL CLOCK TIME= 189.6 SECONDS, CPU UTILIZATION IS 99.12%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 187.9 ( 3.1 MIN)
TOTAL WALL CLOCK TIME= 189.6 SECONDS, CPU UTILIZATION IS 99.12%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 190.3 ( 3.2 MIN)
TOTAL WALL CLOCK TIME= 191.9 SECONDS, CPU UTILIZATION IS 99.12%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 190.6 ( 3.2 MIN)
TOTAL WALL CLOCK TIME= 192.3 SECONDS, CPU UTILIZATION IS 99.12%
NSERCH= 16 ENERGY= -155.8261331
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0030063 0.0027180 0.0013526
2 H 1.0 0.0014529 -0.0002772 -0.0006403
3 C 6.0 0.0045045 -0.0031275 0.0018816
4 H 1.0 -0.0011856 0.0000056 -0.0006705
5 C 6.0 -0.0016264 0.0011236 0.0004436
6 H 1.0 -0.0001235 0.0002821 0.0001205
7 H 1.0 -0.0002080 -0.0001584 -0.0009796
8 C 6.0 -0.0002392 -0.0002570 -0.0034266
9 H 1.0 0.0003365 -0.0002334 0.0012439
10 H 1.0 0.0000951 -0.0000758 0.0006749
MAXIMUM GRADIENT = 0.0045045 RMS GRADIENT = 0.0015876
NSERCH: 16 E= -155.8261330716 GRAD. MAX= 0.0045045 R.M.S.= 0.0015876
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000782651
PREDICTED ENERGY CHANGE WAS -0.0000713435 RATIO= -1.097
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.177631
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00225111
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4209446869 -0.4278828770 0.7397695268
H 1.0 1.2082894776 -0.5204477245 1.4862240512
C 6.0 0.7655940705 0.3173526741 -0.4721654066
H 1.0 1.8045399816 0.2560527351 -0.7920815850
C 6.0 -0.0769093077 1.0801312466 -1.1699930521
H 1.0 0.2451701694 1.5965907301 -2.0686942827
H 1.0 -1.1051321020 1.2314635154 -0.8552214203
C 6.0 -0.7545680306 -1.0093953221 0.9787026127
H 1.0 -1.5538891380 -0.9954881691 0.2430401319
H 1.0 -0.9530398077 -1.5283768086 1.9104194241
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0888868 * 1.4638803 * 2.1745509 * 2.4837790 *
2 H 1.0888868 * 0.0000000 2.1755868 * 2.4797468 * 3.3569448
3 C 1.4638803 * 2.1755868 * 0.0000000 1.0888125 * 1.3336441 *
4 H 2.1745509 * 2.4797468 * 1.0888125 * 0.0000000 2.0884860 *
5 C 2.4837790 * 3.3569448 1.3336441 * 2.0884860 * 0.0000000
6 H 3.4665342 4.2481637 2.1109703 * 2.4204166 * 1.0854167 *
7 H 2.7615823 * 3.7287370 2.1170609 * 3.0694632 1.0859212 *
8 C 1.3330701 * 2.0855353 * 2.4851903 * 3.3594746 3.0728221
9 H 2.1139736 * 3.0660725 2.7595421 * 3.7305332 2.9131303 *
10 H 2.1140817 * 2.4222318 * 3.4694568 4.2534629 4.1304794
6 H 7 H 8 C 9 H 10 H
1 C 3.4665342 2.7615823 * 1.3330701 * 2.1139736 * 2.1140817 *
2 H 4.2481637 3.7287370 2.0855353 * 3.0660725 2.4222318 *
3 C 2.1109703 * 2.1170609 * 2.4851903 * 2.7595421 * 3.4694568
4 H 2.4204166 * 3.0694632 3.3594746 3.7305332 4.2534629
5 C 1.0854167 * 1.0859212 * 3.0728221 2.9131303 * 4.1304794
6 H 0.0000000 1.8517966 * 4.1324651 3.9114707 5.1994687
7 H 1.8517966 * 0.0000000 2.9167826 * 2.5232668 * 3.9100665
8 C 4.1324651 2.9167826 * 0.0000000 1.0864193 * 1.0848175 *
9 H 3.9114707 2.5232668 * 1.0864193 * 0.0000000 1.8507144 *
10 H 5.1994687 3.9100665 1.0848175 * 1.8507144 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 190.6 ( 3.2 MIN)
TOTAL WALL CLOCK TIME= 192.3 SECONDS, CPU UTILIZATION IS 99.12%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 190.6 ( 3.2 MIN)
TOTAL WALL CLOCK TIME= 192.3 SECONDS, CPU UTILIZATION IS 99.12%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8255771040 -155.8255771040 0.002901620 0.002590936 17700713 79871
2 1 0 -155.8257082657 -0.0001311617 0.000966094 0.000483895 16739143 120940
3 2 0 -155.8257094553 -0.0000011895 0.000605906 0.000715397 16091047 142493
4 3 0 -155.8257112375 -0.0000017822 0.000143497 0.000260869 15711394 154671
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262107347 -0.0004994972 0.000918706 0.001465609 17700677 79881
6 5 0 -155.8262174827 -0.0000067481 0.000488976 0.000346507 16449135 130321
7 6 0 -155.8262178782 -0.0000003954 0.000232093 0.000238938 15717268 151436
8 7 0 -155.8262182419 -0.0000003638 0.000033425 0.000031416 15270229 164832
9 8 0 -155.8262182479 -0.0000000060 0.000013931 0.000023398 14423846 193357
10 9 0 -155.8262182504 -0.0000000025 0.000002556 0.000003835 13665267 210588
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.2 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262182504 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9907669150
TOTAL ELECTRON NUMBER = 30.0000056454
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.47 TOTAL CPU TIME= 199.1 ( 3.3 MIN)
TOTAL WALL CLOCK TIME= 200.8 SECONDS, CPU UTILIZATION IS 99.12%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 199.1 ( 3.3 MIN)
TOTAL WALL CLOCK TIME= 200.9 SECONDS, CPU UTILIZATION IS 99.12%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 201.4 ( 3.4 MIN)
TOTAL WALL CLOCK TIME= 203.2 SECONDS, CPU UTILIZATION IS 99.12%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 201.8 ( 3.4 MIN)
TOTAL WALL CLOCK TIME= 203.5 SECONDS, CPU UTILIZATION IS 99.13%
NSERCH= 17 ENERGY= -155.8262183
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0004889 0.0005595 -0.0005612
2 H 1.0 -0.0003623 -0.0001021 0.0001280
3 C 6.0 0.0009850 -0.0009752 -0.0003520
4 H 1.0 0.0000131 0.0002778 0.0003237
5 C 6.0 -0.0012149 -0.0003471 0.0005549
6 H 1.0 0.0001657 0.0003321 -0.0003364
7 H 1.0 0.0000377 0.0005471 -0.0002143
8 C 6.0 0.0006710 -0.0001008 0.0003541
9 H 1.0 -0.0002339 -0.0001022 0.0000601
10 H 1.0 -0.0005501 -0.0000892 0.0000432
MAXIMUM GRADIENT = 0.0012149 RMS GRADIENT = 0.0004733
NSERCH: 17 E= -155.8262182504 GRAD. MAX= 0.0012149 R.M.S.= 0.0004733
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000851788
PREDICTED ENERGY CHANGE WAS -0.0001061784 RATIO= 0.802
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 1.688638
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00525617
TRIM/QA STEP HAS LENGTH = 0.070711
RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071
BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4170857288 -0.4248064507 0.7451875317
H 1.0 1.2085840132 -0.5216537702 1.4867300377
C 6.0 0.7611818416 0.3292467668 -0.4639542626
H 1.0 1.7987043540 0.2512520587 -0.7887672682
C 6.0 -0.0728572945 1.0863493047 -1.1734488582
H 1.0 0.2470190493 1.5865689059 -2.0796690586
H 1.0 -1.1022793833 1.2309870045 -0.8564427940
C 6.0 -0.7590496964 -1.0058389067 0.9809752731
H 1.0 -1.5584399760 -0.9853707817 0.2455985198
H 1.0 -0.9389486367 -1.5467341314 1.9037908794
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0889142 * 1.4659544 * 2.1723127 * 2.4909439 *
2 H 1.0889142 * 0.0000000 2.1747114 * 2.4745734 * 3.3621894
3 C 1.4659544 * 2.1747114 * 0.0000000 1.0899723 * 1.3312431 *
4 H 2.1723127 * 2.4745734 * 1.0899723 * 0.0000000 2.0852123 *
5 C 2.4909439 * 3.3621894 1.3312431 * 2.0852123 * 0.0000000
6 H 3.4719401 4.2530474 2.1108663 * 2.4201706 * 1.0834092 *
7 H 2.7595909 * 3.7285786 2.1070525 * 3.0627059 1.0867947 *
8 C 1.3328500 * 2.0884936 * 2.4862379 * 3.3547537 3.0805283
9 H 2.1134151 * 3.0678759 2.7590451 * 3.7241867 2.9176490 *
10 H 2.1071100 * 2.4159110 * 3.4664052 4.2399726 4.1415754
6 H 7 H 8 C 9 H 10 H
1 C 3.4719401 2.7595909 * 1.3328500 * 2.1134151 * 2.1071100 *
2 H 4.2530474 3.7285786 2.0884936 * 3.0678759 2.4159110 *
3 C 2.1108663 * 2.1070525 * 2.4862379 * 2.7590451 * 3.4664052
4 H 2.4201706 * 3.0627059 3.3547537 3.7241867 4.2399726
5 C 1.0834092 * 1.0867947 * 3.0805283 2.9176490 * 4.1415754
6 H 0.0000000 1.8556204 * 4.1352505 3.9091464 5.2050034
7 H 1.8556204 * 0.0000000 2.9150132 * 2.5169067 * 3.9193496
8 C 4.1352505 2.9150132 * 0.0000000 1.0863806 * 1.0846750 *
9 H 3.9091464 2.5169067 * 1.0863806 * 0.0000000 1.8570138 *
10 H 5.2050034 3.9193496 1.0846750 * 1.8570138 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 201.8 ( 3.4 MIN)
TOTAL WALL CLOCK TIME= 203.5 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 201.8 ( 3.4 MIN)
TOTAL WALL CLOCK TIME= 203.6 SECONDS, CPU UTILIZATION IS 99.13%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8254689357 -155.8254689357 0.002197234 0.003704530 17692999 79939
2 1 0 -155.8256392282 -0.0001702924 0.000710967 0.000736645 16771236 119963
3 2 0 -155.8256406645 -0.0000014363 0.000482864 0.000840618 16171289 140166
4 3 0 -155.8256440956 -0.0000034311 0.000140054 0.000298060 15800935 151080
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261717211 -0.0005276255 0.000889890 0.001446773 17693310 79956
6 5 0 -155.8261784720 -0.0000067509 0.000584824 0.000383334 16442826 130216
7 6 0 -155.8261788222 -0.0000003503 0.000311033 0.000256522 15711363 151595
8 7 0 -155.8261792406 -0.0000004184 0.000050124 0.000077135 15276761 165112
9 8 0 -155.8261792662 -0.0000000255 0.000019417 0.000034927 14637152 186685
10 9 0 -155.8261792711 -0.0000000049 0.000004068 0.000002988 13949101 202654
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261792711 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9914289310
TOTAL ELECTRON NUMBER = 30.0000053248
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 210.0 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 211.8 SECONDS, CPU UTILIZATION IS 99.13%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 210.0 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 211.9 SECONDS, CPU UTILIZATION IS 99.13%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 212.3 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 214.2 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 212.7 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 214.5 SECONDS, CPU UTILIZATION IS 99.13%
NSERCH= 18 ENERGY= -155.8261793
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0004343 -0.0019599 0.0009383
2 H 1.0 -0.0000399 0.0003340 0.0000423
3 C 6.0 -0.0026080 0.0023953 -0.0001604
4 H 1.0 0.0002323 -0.0003331 -0.0003413
5 C 6.0 0.0025686 0.0002139 -0.0012802
6 H 1.0 -0.0002613 -0.0006078 0.0002662
7 H 1.0 -0.0001565 -0.0004913 0.0007709
8 C 6.0 -0.0010759 0.0008660 0.0002636
9 H 1.0 0.0000125 0.0000225 -0.0005152
10 H 1.0 0.0008939 -0.0004396 0.0000158
MAXIMUM GRADIENT = 0.0026080 RMS GRADIENT = 0.0010126
NSERCH: 18 E= -155.8261792711 GRAD. MAX= 0.0026080 R.M.S.= 0.0010126
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000389793
PREDICTED ENERGY CHANGE WAS -0.0000502683 RATIO= -0.775
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.442464
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00411752
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4184752985 -0.4268268659 0.7415314790
H 1.0 1.2099923014 -0.5231719520 1.4836233721
C 6.0 0.7635743641 0.3224880790 -0.4683974213
H 1.0 1.8021225027 0.2546817226 -0.7900005940
C 6.0 -0.0749780948 1.0832305434 -1.1711467680
H 1.0 0.2478399360 1.5957450385 -2.0705210478
H 1.0 -1.1056259175 1.2266382984 -0.8597912747
C 6.0 -0.7564926741 -1.0091035338 0.9795002747
H 1.0 -1.5569135669 -0.9908040311 0.2456435404
H 1.0 -0.9469941493 -1.5328772990 1.9095584397
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0892575 * 1.4644092 * 2.1735970 * 2.4863845 *
2 H 1.0892575 * 0.0000000 2.1736640 * 2.4748819 * 3.3584941
3 C 1.4644092 * 2.1736640 * 0.0000000 1.0893156 * 1.3325749 *
4 H 2.1735970 * 2.4748819 * 1.0893156 * 0.0000000 2.0869289 *
5 C 2.4863845 * 3.3584941 1.3325749 * 2.0869289 * 0.0000000
6 H 3.4680763 4.2482336 2.1104420 * 2.4194995 * 1.0843231 *
7 H 2.7606279 * 3.7303506 2.1129568 * 3.0666873 1.0861597 *
8 C 1.3327509 * 2.0874225 * 2.4859903 * 3.3577966 3.0769476
9 H 2.1133235 * 3.0670901 2.7602998 * 3.7291979 2.9163414 *
10 H 2.1100098 * 2.4194041 * 3.4674341 4.2474261 4.1346314
6 H 7 H 8 C 9 H 10 H
1 C 3.4680763 2.7606279 * 1.3327509 * 2.1133235 * 2.1100098 *
2 H 4.2482336 3.7303506 2.0874225 * 3.0670901 2.4194041 *
3 C 2.1104420 * 2.1129568 * 2.4859903 * 2.7602998 * 3.4674341
4 H 2.4194995 * 3.0666873 3.3577966 3.7291979 4.2474261
5 C 1.0843231 * 1.0861597 * 3.0769476 2.9163414 * 4.1346314
6 H 0.0000000 1.8530991 * 4.1347975 3.9130538 5.2016285
7 H 1.8530991 * 0.0000000 2.9160640 * 2.5184712 * 3.9127213
8 C 4.1347975 2.9160640 * 0.0000000 1.0860728 * 1.0842684 *
9 H 3.9130538 2.5184712 * 1.0860728 * 0.0000000 1.8532291 *
10 H 5.2016285 3.9127213 1.0842684 * 1.8532291 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 212.7 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 214.6 SECONDS, CPU UTILIZATION IS 99.12%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 212.7 ( 3.5 MIN)
TOTAL WALL CLOCK TIME= 214.6 SECONDS, CPU UTILIZATION IS 99.13%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256321504 -155.8256321504 0.002117855 0.002487727 17697580 79911
2 1 0 -155.8257133586 -0.0000812082 0.000990345 0.000538584 16677718 123321
3 2 0 -155.8257146008 -0.0000012422 0.000592077 0.000397422 16023247 143775
4 3 0 -155.8257161212 -0.0000015204 0.000128711 0.000213872 15582110 157548
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262243937 -0.0005082724 0.000927754 0.001468735 17697001 79911
6 5 0 -155.8262311100 -0.0000067163 0.000442224 0.000365817 16446554 130307
7 6 0 -155.8262314840 -0.0000003740 0.000186267 0.000238793 15738143 150741
8 7 0 -155.8262318798 -0.0000003958 0.000049334 0.000076813 15342364 163051
9 8 0 -155.8262318997 -0.0000000199 0.000018945 0.000031177 14568265 188370
10 9 0 -155.8262319041 -0.0000000044 0.000002472 0.000004208 13859236 207232
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262319041 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9915552716
TOTAL ELECTRON NUMBER = 30.0000053055
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.22 TOTAL CPU TIME= 220.9 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 222.8 SECONDS, CPU UTILIZATION IS 99.13%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 220.9 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 222.9 SECONDS, CPU UTILIZATION IS 99.13%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 223.2 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 225.2 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 223.6 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 225.5 SECONDS, CPU UTILIZATION IS 99.13%
NSERCH= 19 ENERGY= -155.8262319
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0002137 -0.0001204 0.0001003
2 H 1.0 0.0001124 -0.0000090 0.0000350
3 C 6.0 -0.0004619 0.0003527 -0.0000479
4 H 1.0 0.0000870 -0.0001064 -0.0000927
5 C 6.0 0.0004005 0.0001050 -0.0001121
6 H 1.0 -0.0000103 -0.0000821 0.0001142
7 H 1.0 -0.0000429 -0.0000969 0.0000179
8 C 6.0 -0.0000168 -0.0002303 0.0001210
9 H 1.0 0.0000309 0.0000177 -0.0000339
10 H 1.0 0.0001147 0.0001699 -0.0001017
MAXIMUM GRADIENT = 0.0004619 RMS GRADIENT = 0.0001623
NSERCH: 19 E= -155.8262319041 GRAD. MAX= 0.0004619 R.M.S.= 0.0001623
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000526330
PREDICTED ENERGY CHANGE WAS -0.0000550641 RATIO= 0.956
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.305837
TRIM/QA LAMBDA FOR NON-TS MODES = -0.00117407
TRIM/QA STEP HAS LENGTH = 0.100000
RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4221593205 -0.4164903086 0.7473854105
H 1.0 1.2081504538 -0.5258044035 1.4927307213
C 6.0 0.7689159288 0.3244454431 -0.4660131579
H 1.0 1.8058278917 0.2596772752 -0.7862241194
C 6.0 -0.0802558400 1.0770752043 -1.1700110763
H 1.0 0.2376282019 1.5706657213 -2.0851383812
H 1.0 -1.1036458380 1.2438549755 -0.8498403711
C 6.0 -0.7537379098 -1.0022445039 0.9775696367
H 1.0 -1.5572475974 -0.9759810598 0.2464428733
H 1.0 -0.9467946115 -1.5551983436 1.8930984641
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0887016 * 1.4634077 * 2.1734073 * 2.4818477 *
2 H 1.0887016 * 0.0000000 2.1800297 * 2.4835126 * 3.3644327
3 C 1.4634077 * 2.1800297 * 0.0000000 1.0871598 * 1.3353491 *
4 H 2.1734073 * 2.4835126 * 1.0871598 * 0.0000000 2.0911106 *
5 C 2.4818477 * 3.3644327 1.3353491 * 2.0911106 * 0.0000000
6 H 3.4649721 4.2589022 2.1111367 * 2.4218008 * 1.0872625 *
7 H 2.7633237 * 3.7368082 2.1211140 * 3.0720824 1.0851967 *
8 C 1.3337268 * 2.0836007 * 2.4824408 * 3.3548163 3.0641885
9 H 2.1170794 * 3.0664831 2.7585756 * 3.7287437 2.8987733 *
10 H 2.1173921 * 2.4215149 * 3.4701774 4.2484672 4.1306650
6 H 7 H 8 C 9 H 10 H
1 C 3.4649721 2.7633237 * 1.3337268 * 2.1170794 * 2.1173921 *
2 H 4.2589022 3.7368082 2.0836007 * 3.0664831 2.4215149 *
3 C 2.1111367 * 2.1211140 * 2.4824408 * 2.7585756 * 3.4701774
4 H 2.4218008 * 3.0720824 3.3548163 3.7287437 4.2484672
5 C 1.0872625 * 1.0851967 * 3.0641885 2.8987733 * 4.1306650
6 H 0.0000000 1.8525071 * 4.1210259 3.8914342 5.1961767
7 H 1.8525071 * 0.0000000 2.9166463 * 2.5169949 * 3.9221187
8 C 4.1210259 2.9166463 * 0.0000000 1.0866756 * 1.0868403 *
9 H 3.8914342 2.5169949 * 1.0866756 * 0.0000000 1.8492215 *
10 H 5.1961767 3.9221187 1.0868403 * 1.8492215 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 223.6 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 225.5 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 223.6 ( 3.7 MIN)
TOTAL WALL CLOCK TIME= 225.6 SECONDS, CPU UTILIZATION IS 99.13%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8254131072 -155.8254131072 0.002600880 0.004328096 17708728 79724
2 1 0 -155.8256627845 -0.0002496773 0.001591699 0.000909338 16823579 118800
3 2 0 -155.8256649018 -0.0000021173 0.000889094 0.001153442 16243716 137192
4 3 0 -155.8256715508 -0.0000066490 0.000214091 0.000383038 15937478 147524
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8260908805 -0.0004193297 0.000968010 0.001501523 17708114 79742
6 5 0 -155.8260980549 -0.0000071744 0.000442340 0.000388867 16471064 129648
7 6 0 -155.8260984784 -0.0000004235 0.000201043 0.000258189 15779790 149702
8 7 0 -155.8260989400 -0.0000004616 0.000052322 0.000096458 15409059 161696
9 8 0 -155.8260989684 -0.0000000284 0.000017820 0.000033480 14661339 186774
10 9 0 -155.8260989731 -0.0000000047 0.000002196 0.000003707 13948114 205172
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8260989731 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9894393012
TOTAL ELECTRON NUMBER = 30.0000047710
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.25 TOTAL CPU TIME= 231.8 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 233.9 SECONDS, CPU UTILIZATION IS 99.14%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 231.9 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 233.9 SECONDS, CPU UTILIZATION IS 99.14%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 234.2 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 236.2 SECONDS, CPU UTILIZATION IS 99.14%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 234.5 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 236.6 SECONDS, CPU UTILIZATION IS 99.13%
NSERCH= 20 ENERGY= -155.8260990
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0007943 0.0020842 -0.0007211
2 H 1.0 -0.0006834 -0.0003155 0.0003683
3 C 6.0 0.0044402 -0.0025320 -0.0005392
4 H 1.0 -0.0007475 0.0005445 0.0009814
5 C 6.0 -0.0042059 -0.0004450 0.0015876
6 H 1.0 0.0005536 0.0001884 -0.0016489
7 H 1.0 0.0004917 0.0012322 -0.0002739
8 C 6.0 0.0008252 0.0012103 -0.0005695
9 H 1.0 -0.0007591 -0.0000607 0.0003617
10 H 1.0 -0.0007092 -0.0019063 0.0004535
MAXIMUM GRADIENT = 0.0044402 RMS GRADIENT = 0.0014973
NSERCH: 20 E= -155.8260989731 GRAD. MAX= 0.0044402 R.M.S.= 0.0014973
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0001329310
PREDICTED ENERGY CHANGE WAS -0.0000166949 RATIO= -7.962
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.100995
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01555745
TRIM/QA STEP HAS LENGTH = 0.050000
RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4198559927 -0.4224565320 0.7457033844
H 1.0 1.2100871466 -0.5244192321 1.4881388501
C 6.0 0.7646884973 0.3255095460 -0.4651044422
H 1.0 1.8024600742 0.2561160174 -0.7883484711
C 6.0 -0.0761553145 1.0815307170 -1.1708063184
H 1.0 0.2415981716 1.5818035618 -2.0790269828
H 1.0 -1.1037893623 1.2344477894 -0.8542541945
C 6.0 -0.7553209694 -1.0069895842 0.9783339598
H 1.0 -1.5558968345 -0.9818267646 0.2444410814
H 1.0 -0.9465274017 -1.5437155185 1.9009231333
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0890694 * 1.4643833 * 2.1737916 * 2.4861646 *
2 H 1.0890694 * 0.0000000 2.1762165 * 2.4784139 * 3.3620655
3 C 1.4643833 * 2.1762165 * 0.0000000 1.0891611 * 1.3328921 *
4 H 2.1737916 * 2.4784139 * 1.0891611 * 0.0000000 2.0872899 *
5 C 2.4861646 * 3.3620655 1.3328921 * 2.0872899 * 0.0000000
6 H 3.4681315 4.2542705 2.1110765 * 2.4206587 * 1.0844837 *
7 H 2.7616465 * 3.7328867 2.1139574 * 3.0672076 1.0861034 *
8 C 1.3329804 * 2.0870084 * 2.4838472 * 3.3554205 3.0727816
9 H 2.1137072 * 3.0670300 2.7563925 * 3.7252809 2.9068891 *
10 H 2.1115771 * 2.4208143 * 3.4670375 4.2459990 4.1333990
6 H 7 H 8 C 9 H 10 H
1 C 3.4681315 2.7616465 * 1.3329804 * 2.1137072 * 2.1115771 *
2 H 4.2542705 3.7328867 2.0870084 * 3.0670300 2.4208143 *
3 C 2.1110765 * 2.1139574 * 2.4838472 * 2.7563925 * 3.4670375
4 H 2.4206587 * 3.0672076 3.3554205 3.7252809 4.2459990
5 C 1.0844837 * 1.0861034 * 3.0727816 2.9068891 * 4.1333990
6 H 0.0000000 1.8522397 * 4.1283355 3.8989348 5.1981261
7 H 1.8522397 * 0.0000000 2.9161363 * 2.5146382 * 3.9158556
8 C 4.1283355 2.9161363 * 0.0000000 1.0863488 * 1.0843456 *
9 H 3.8989348 2.5146382 * 1.0863488 * 0.0000000 1.8522912 *
10 H 5.1981261 3.9158556 1.0843456 * 1.8522912 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 234.5 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 236.6 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 234.5 ( 3.9 MIN)
TOTAL WALL CLOCK TIME= 236.6 SECONDS, CPU UTILIZATION IS 99.13%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256508962 -155.8256508962 0.001705380 0.002121247 17701843 79797
2 1 0 -155.8257276965 -0.0000768003 0.000650930 0.000489745 16692903 122130
3 2 0 -155.8257268331 0.0000008634 0.000400840 0.001001128 16059184 144314
4 3 0 -155.8257301072 -0.0000032741 0.000075217 0.000174888 15757707 153603
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262078786 -0.0004777715 0.000881988 0.001460237 17702247 79798
6 5 0 -155.8262148487 -0.0000069701 0.000490840 0.000350897 16458424 129903
7 6 0 -155.8262152047 -0.0000003560 0.000252496 0.000232272 15709682 151810
8 7 0 -155.8262155323 -0.0000003276 0.000040811 0.000039927 15245466 165551
9 8 0 -155.8262155402 -0.0000000079 0.000015012 0.000025674 14491911 191770
10 9 0 -155.8262155434 -0.0000000032 0.000002236 0.000003296 13760827 207708
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262155434 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9912832917
TOTAL ELECTRON NUMBER = 30.0000052750
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.23 TOTAL CPU TIME= 242.8 ( 4.0 MIN)
TOTAL WALL CLOCK TIME= 244.9 SECONDS, CPU UTILIZATION IS 99.14%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 242.8 ( 4.0 MIN)
TOTAL WALL CLOCK TIME= 244.9 SECONDS, CPU UTILIZATION IS 99.13%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 245.1 ( 4.1 MIN)
TOTAL WALL CLOCK TIME= 247.2 SECONDS, CPU UTILIZATION IS 99.13%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 245.4 ( 4.1 MIN)
TOTAL WALL CLOCK TIME= 247.6 SECONDS, CPU UTILIZATION IS 99.14%
NSERCH= 21 ENERGY= -155.8262155
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000522 0.0002234 0.0001049
2 H 1.0 -0.0000886 -0.0000681 0.0001374
3 C 6.0 0.0000551 0.0000086 -0.0000400
4 H 1.0 0.0000624 0.0001273 0.0000721
5 C 6.0 0.0000532 -0.0000706 -0.0000952
6 H 1.0 -0.0001947 -0.0003354 -0.0001940
7 H 1.0 0.0000852 0.0003378 0.0001076
8 C 6.0 0.0001629 -0.0000911 0.0002432
9 H 1.0 -0.0002325 0.0001389 -0.0000067
10 H 1.0 0.0000448 -0.0002709 -0.0003293
MAXIMUM GRADIENT = 0.0003378 RMS GRADIENT = 0.0001647
NSERCH: 21 E= -155.8262155434 GRAD. MAX= 0.0003378 R.M.S.= 0.0001647
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001165703
PREDICTED ENERGY CHANGE WAS -0.0001178071 RATIO= 0.990
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.068819
RADIUS OF STEP TAKEN= 0.06882 CURRENT TRUST RADIUS= 0.10000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4209205486 -0.4300454623 0.7399326436
H 1.0 1.2125132890 -0.5282144566 1.4814800610
C 6.0 0.7660657484 0.3209368829 -0.4689066218
H 1.0 1.8057495082 0.2616028984 -0.7885553957
C 6.0 -0.0764758800 1.0792423993 -1.1706441662
H 1.0 0.2464743650 1.5977680206 -2.0671557681
H 1.0 -1.1085405155 1.2188907737 -0.8614599385
C 6.0 -0.7575939425 -1.0051260899 0.9795325580
H 1.0 -1.5577292561 -0.9861396993 0.2457917306
H 1.0 -0.9503838652 -1.5289152667 1.9099848971
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0891046 * 1.4643743 * 2.1754090 * 2.4850869 *
2 H 1.0891046 * 0.0000000 2.1735643 * 2.4756417 * 3.3584481
3 C 1.4643743 * 2.1735643 * 0.0000000 1.0893292 * 1.3331689 *
4 H 2.1754090 * 2.4756417 * 1.0893292 * 0.0000000 2.0874143 *
5 C 2.4850869 * 3.3584481 1.3331689 * 2.0874143 * 0.0000000
6 H 3.4673051 4.2480406 2.1106097 * 2.4189864 * 1.0848496 *
7 H 2.7609238 * 3.7321623 2.1153175 * 3.0683549 1.0863949 *
8 C 1.3330500 * 2.0882333 * 2.4855498 * 3.3617655 3.0711193
9 H 2.1138758 * 3.0677133 2.7603018 * 3.7335941 2.9096745 *
10 H 2.1111639 * 2.4213927 * 3.4680365 4.2525694 4.1299488
6 H 7 H 8 C 9 H 10 H
1 C 3.4673051 2.7609238 * 1.3330500 * 2.1138758 * 2.1111639 *
2 H 4.2480406 3.7321623 2.0882333 * 3.0677133 2.4213927 *
3 C 2.1106097 * 2.1153175 * 2.4855498 * 2.7603018 * 3.4680365
4 H 2.4189864 * 3.0683549 3.3617655 3.7335941 4.2525694
5 C 1.0848496 * 1.0863949 * 3.0711193 2.9096745 * 4.1299488
6 H 0.0000000 1.8529209 * 4.1310435 3.9091503 5.1986792
7 H 1.8529209 * 0.0000000 2.9083789 * 2.5079745 * 3.9059388
8 C 4.1310435 2.9083789 * 0.0000000 1.0857958 * 1.0850183 *
9 H 3.9091503 2.5079745 * 1.0857958 * 0.0000000 1.8528391 *
10 H 5.1986792 3.9059388 1.0850183 * 1.8528391 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 245.4 ( 4.1 MIN)
TOTAL WALL CLOCK TIME= 247.6 SECONDS, CPU UTILIZATION IS 99.14%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 245.4 ( 4.1 MIN)
TOTAL WALL CLOCK TIME= 247.6 SECONDS, CPU UTILIZATION IS 99.14%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8255968119 -155.8255968119 0.002093308 0.003757854 17703536 79795
2 1 0 -155.8257376179 -0.0001408060 0.000773829 0.000806117 16714522 122575
3 2 0 -155.8257411150 -0.0000034971 0.000497279 0.000351804 16082434 142277
4 3 0 -155.8257420875 -0.0000009725 0.000122966 0.000159539 15575950 156803
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262222611 -0.0004801736 0.000890056 0.001467605 17703595 79798
6 5 0 -155.8262292185 -0.0000069574 0.000582024 0.000397254 16456973 129983
7 6 0 -155.8262295461 -0.0000003276 0.000300330 0.000285559 15753590 150629
8 7 0 -155.8262300186 -0.0000004726 0.000074003 0.000112903 15373409 163311
9 8 0 -155.8262300510 -0.0000000323 0.000021446 0.000028698 14624507 187298
10 9 0 -155.8262300543 -0.0000000034 0.000002060 0.000003099 13853466 206391
11 10 0 -155.8262300545 -0.0000000001 0.000001004 0.000002686 12809902 236423
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262300545 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9909057818
TOTAL ELECTRON NUMBER = 30.0000053940
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.40 TOTAL CPU TIME= 254.8 ( 4.2 MIN)
TOTAL WALL CLOCK TIME= 257.0 SECONDS, CPU UTILIZATION IS 99.14%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 254.9 ( 4.2 MIN)
TOTAL WALL CLOCK TIME= 257.1 SECONDS, CPU UTILIZATION IS 99.14%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 257.2 ( 4.3 MIN)
TOTAL WALL CLOCK TIME= 259.4 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 257.5 ( 4.3 MIN)
TOTAL WALL CLOCK TIME= 259.8 SECONDS, CPU UTILIZATION IS 99.15%
NSERCH= 22 ENERGY= -155.8262301
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0001649 -0.0002929 0.0000793
2 H 1.0 0.0001000 0.0000987 -0.0000303
3 C 6.0 0.0002519 -0.0001343 0.0000459
4 H 1.0 0.0001997 0.0000603 -0.0001108
5 C 6.0 -0.0002485 -0.0001441 0.0001498
6 H 1.0 0.0001348 0.0001638 -0.0000662
7 H 1.0 -0.0002682 0.0001111 -0.0000607
8 C 6.0 -0.0004461 0.0004493 -0.0003688
9 H 1.0 0.0001538 -0.0001723 0.0000803
10 H 1.0 -0.0000424 -0.0001396 0.0002817
MAXIMUM GRADIENT = 0.0004493 RMS GRADIENT = 0.0002016
NSERCH: 22 E= -155.8262300545 GRAD. MAX= 0.0004493 R.M.S.= 0.0002016
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000145110
PREDICTED ENERGY CHANGE WAS -0.0000231962 RATIO= 0.626
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.019056
RADIUS OF STEP TAKEN= 0.01906 CURRENT TRUST RADIUS= 0.06882
BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4199428555 -0.4271745441 0.7413134467
H 1.0 1.2110504384 -0.5263889549 1.4831442709
C 6.0 0.7648229929 0.3223446227 -0.4683858803
H 1.0 1.8036674948 0.2580491097 -0.7885874537
C 6.0 -0.0759031982 1.0811832920 -1.1710475720
H 1.0 0.2461228394 1.5950735773 -2.0700295945
H 1.0 -1.1067830620 1.2222655699 -0.8596222736
C 6.0 -0.7562104293 -1.0071075179 0.9792468118
H 1.0 -1.5567627687 -0.9858852782 0.2457055228
H 1.0 -0.9489471629 -1.5323598765 1.9082627218
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0890398 * 1.4642724 * 2.1736656 * 2.4855847 *
2 H 1.0890398 * 0.0000000 2.1743821 * 2.4753390 * 3.3593560
3 C 1.4642724 * 2.1743821 * 0.0000000 1.0889724 * 1.3328129 *
4 H 2.1736656 * 2.4753390 * 1.0889724 * 0.0000000 2.0872498 *
5 C 2.4855847 * 3.3593560 1.3328129 * 2.0872498 * 0.0000000
6 H 3.4674703 4.2493215 2.1104861 * 2.4198499 * 1.0844135 *
7 H 2.7594456 * 3.7307774 2.1132517 * 3.0668358 1.0860954 *
8 C 1.3327682 * 2.0868920 * 2.4852819 * 3.3583976 3.0736855
9 H 2.1130902 * 3.0664607 2.7588317 * 3.7295611 2.9108258 *
10 H 2.1111762 * 2.4203910 * 3.4677652 4.2491708 4.1321865
6 H 7 H 8 C 9 H 10 H
1 C 3.4674703 2.7594456 * 1.3327682 * 2.1130902 * 2.1111762 *
2 H 4.2493215 3.7307774 2.0868920 * 3.0664607 2.4203910 *
3 C 2.1104861 * 2.1132517 * 2.4852819 * 2.7588317 * 3.4677652
4 H 2.4198499 * 3.0668358 3.3583976 3.7295611 4.2491708
5 C 1.0844135 * 1.0860954 * 3.0736855 2.9108258 * 4.1321865
6 H 0.0000000 1.8532205 * 4.1320824 3.9082444 5.1996002
7 H 1.8532205 * 0.0000000 2.9110900 * 2.5100122 * 3.9082043
8 C 4.1320824 2.9110900 * 0.0000000 1.0860098 * 1.0844852 *
9 H 3.9082444 2.5100122 * 1.0860098 * 0.0000000 1.8526119 *
10 H 5.1996002 3.9082043 1.0844852 * 1.8526119 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 257.5 ( 4.3 MIN)
TOTAL WALL CLOCK TIME= 259.8 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 257.5 ( 4.3 MIN)
TOTAL WALL CLOCK TIME= 259.8 SECONDS, CPU UTILIZATION IS 99.15%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257180395 -155.8257180395 0.000873933 0.001471325 17702288 79799
2 1 0 -155.8257384545 -0.0000204150 0.000468314 0.000286607 16528408 128014
3 2 0 -155.8257389205 -0.0000004660 0.000284374 0.000235261 15762388 150827
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262257151 -0.0004867947 0.000913693 0.001449684 17702290 79801
5 4 0 -155.8262325227 -0.0000068076 0.000633801 0.000397658 16452611 130066
6 5 0 -155.8262328287 -0.0000003060 0.000342173 0.000292239 15742947 150899
7 6 0 -155.8262333312 -0.0000005025 0.000059249 0.000113205 15353811 163976
8 7 0 -155.8262333634 -0.0000000323 0.000015215 0.000028922 14646523 186074
9 8 0 -155.8262333668 -0.0000000034 0.000002279 0.000002444 13901212 204519
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262333668 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9916412349
TOTAL ELECTRON NUMBER = 30.0000053417
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.02 TOTAL CPU TIME= 265.6 ( 4.4 MIN)
TOTAL WALL CLOCK TIME= 267.8 SECONDS, CPU UTILIZATION IS 99.15%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 265.6 ( 4.4 MIN)
TOTAL WALL CLOCK TIME= 267.9 SECONDS, CPU UTILIZATION IS 99.15%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 267.9 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 270.2 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 268.2 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 270.5 SECONDS, CPU UTILIZATION IS 99.14%
NSERCH= 23 ENERGY= -155.8262334
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000402 0.0000795 0.0000298
2 H 1.0 -0.0000511 -0.0000615 0.0000174
3 C 6.0 -0.0000609 0.0000452 -0.0001427
4 H 1.0 -0.0000677 -0.0000407 0.0000282
5 C 6.0 0.0000371 0.0001161 -0.0000788
6 H 1.0 0.0000449 -0.0000501 0.0000829
7 H 1.0 -0.0000183 -0.0000741 0.0000292
8 C 6.0 0.0001415 -0.0000734 0.0000330
9 H 1.0 0.0000590 0.0000271 0.0000331
10 H 1.0 -0.0000445 0.0000319 -0.0000322
MAXIMUM GRADIENT = 0.0001427 RMS GRADIENT = 0.0000642
NSERCH: 23 E= -155.8262333668 GRAD. MAX= 0.0001427 R.M.S.= 0.0000642
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000033124
PREDICTED ENERGY CHANGE WAS -0.0000041311 RATIO= 0.802
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.004319
RADIUS OF STEP TAKEN= 0.00432 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4200194088 -0.4276169922 0.7413034253
H 1.0 1.2113012784 -0.5265833595 1.4830759649
C 6.0 0.7652668251 0.3223053249 -0.4679538891
H 1.0 1.8042851486 0.2589157792 -0.7881641994
C 6.0 -0.0757672963 1.0805591097 -1.1710012651
H 1.0 0.2451679604 1.5945401811 -2.0704554262
H 1.0 -1.1065311608 1.2226656345 -0.8596564384
C 6.0 -0.7566244757 -1.0068499929 0.9791064019
H 1.0 -1.5574247102 -0.9853139366 0.2457092604
H 1.0 -0.9486929782 -1.5326217482 1.9080361658
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0891041 * 1.4642003 * 2.1741182 * 2.4854192 *
2 H 1.0891041 * 0.0000000 2.1739541 * 2.4753122 * 3.3591038
3 C 1.4642003 * 2.1739541 * 0.0000000 1.0890877 * 1.3328776 *
4 H 2.1741182 * 2.4753122 * 1.0890877 * 0.0000000 2.0871653 *
5 C 2.4854192 * 3.3591038 1.3328776 * 2.0871653 * 0.0000000
6 H 3.4678063 4.2497252 2.1111834 * 2.4205391 * 1.0845247 *
7 H 2.7598663 * 3.7310340 2.1136952 * 3.0670469 1.0860958 *
8 C 1.3328736 * 2.0874322 * 2.4853150 * 3.3591169 3.0730776
9 H 2.1135100 * 3.0671410 2.7593621 * 3.7306963 2.9103623 *
10 H 2.1108468 * 2.4203883 * 3.4675267 4.2494696 4.1317291
6 H 7 H 8 C 9 H 10 H
1 C 3.4678063 2.7598663 * 1.3328736 * 2.1135100 * 2.1108468 *
2 H 4.2497252 3.7310340 2.0874322 * 3.0671410 2.4203883 *
3 C 2.1111834 * 2.1136952 * 2.4853150 * 2.7593621 * 3.4675267
4 H 2.4205391 * 3.0670469 3.3591169 3.7306963 4.2494696
5 C 1.0845247 * 1.0860958 * 3.0730776 2.9103623 * 4.1317291
6 H 0.0000000 1.8524080 * 4.1316639 3.9076344 5.1993116
7 H 1.8524080 * 0.0000000 2.9110519 * 2.5100423 * 3.9085347
8 C 4.1316639 2.9110519 * 0.0000000 1.0861014 * 1.0845445 *
9 H 3.9076344 2.5100423 * 1.0861014 * 0.0000000 1.8529519 *
10 H 5.1993116 3.9085347 1.0845445 * 1.8529519 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 268.2 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 270.5 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 268.3 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 270.6 SECONDS, CPU UTILIZATION IS 99.15%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257336452 -155.8257336452 0.000858870 0.001459919 17702416 79803
2 1 0 -155.8257411087 -0.0000074635 0.000481304 0.000346205 16461742 129818
3 2 0 -155.8257414939 -0.0000003852 0.000240966 0.000230651 15714116 151565
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262260582 -0.0004845642 0.000849533 0.001446284 17702461 79813
5 4 0 -155.8262328738 -0.0000068156 0.000554167 0.000361627 16452552 130126
6 5 0 -155.8262331945 -0.0000003207 0.000294711 0.000248478 15713695 151622
7 6 0 -155.8262336035 -0.0000004090 0.000051744 0.000084423 15282102 165014
8 7 0 -155.8262336296 -0.0000000261 0.000018066 0.000036342 14652199 186599
9 8 0 -155.8262336345 -0.0000000049 0.000003330 0.000002632 13971572 202122
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262336345 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9914560066
TOTAL ELECTRON NUMBER = 30.0000053506
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 276.3 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 278.6 SECONDS, CPU UTILIZATION IS 99.15%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 276.3 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 278.6 SECONDS, CPU UTILIZATION IS 99.15%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 278.6 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 281.0 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 278.9 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 281.3 SECONDS, CPU UTILIZATION IS 99.15%
NSERCH= 24 ENERGY= -155.8262336
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000301 -0.0000262 0.0000004
2 H 1.0 0.0000275 0.0000196 0.0000143
3 C 6.0 -0.0000015 -0.0000245 0.0000534
4 H 1.0 0.0000105 0.0000210 -0.0000153
5 C 6.0 0.0000685 -0.0000391 -0.0000120
6 H 1.0 -0.0000636 0.0000055 0.0000006
7 H 1.0 -0.0000022 0.0000468 -0.0000240
8 C 6.0 -0.0000171 -0.0000238 -0.0000088
9 H 1.0 -0.0000112 0.0000218 -0.0000135
10 H 1.0 0.0000192 -0.0000010 0.0000048
MAXIMUM GRADIENT = 0.0000685 RMS GRADIENT = 0.0000274
NSERCH: 24 E= -155.8262336345 GRAD. MAX= 0.0000685 R.M.S.= 0.0000274
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000002677
PREDICTED ENERGY CHANGE WAS -0.0000004460 RATIO= 0.600
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.002068
RADIUS OF STEP TAKEN= 0.00207 CURRENT TRUST RADIUS= 0.05000
BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ...
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4200463635 -0.4276345498 0.7411524381
H 1.0 1.2113843747 -0.5268471315 1.4828072744
C 6.0 0.7652229409 0.3223958361 -0.4680855733
H 1.0 1.8042959077 0.2590401124 -0.7881163777
C 6.0 -0.0759104882 1.0806627223 -1.1710123718
H 1.0 0.2456660986 1.5947676667 -2.0702003098
H 1.0 -1.1067922771 1.2220953531 -0.8597837858
C 6.0 -0.7566413267 -1.0066695114 0.9791908996
H 1.0 -1.5575039947 -0.9854334879 0.2458939693
H 1.0 -0.9487675987 -1.5323770101 1.9081538369
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0890872 * 1.4642230 * 2.1740129 * 2.4854191 *
2 H 1.0890872 * 0.0000000 2.1739955 * 2.4751277 * 3.3591628
3 C 1.4642230 * 2.1739955 * 0.0000000 1.0890851 * 1.3328842 *
4 H 2.1740129 * 2.4751277 * 1.0890851 * 0.0000000 2.0873067 *
5 C 2.4854191 * 3.3591628 1.3328842 * 2.0873067 * 0.0000000
6 H 3.4675962 4.2494381 2.1108389 * 2.4201723 * 1.0845526 *
7 H 2.7596815 * 3.7310154 2.1136054 * 3.0670908 1.0860864 *
8 C 1.3328682 * 2.0873390 * 2.4853762 * 3.3591361 3.0730643
9 H 2.1135577 * 3.0670831 2.7595733 * 3.7308967 2.9105835 *
10 H 2.1109239 * 2.4203856 * 3.4676303 4.2495184 4.1317213
6 H 7 H 8 C 9 H 10 H
1 C 3.4675962 2.7596815 * 1.3328682 * 2.1135577 * 2.1109239 *
2 H 4.2494381 3.7310154 2.0873390 * 3.0670831 2.4203856 *
3 C 2.1108389 * 2.1136054 * 2.4853762 * 2.7595733 * 3.4676303
4 H 2.4201723 * 3.0670908 3.3591361 3.7308967 4.2495184
5 C 1.0845526 * 1.0860864 * 3.0730643 2.9105835 * 4.1317213
6 H 0.0000000 1.8528725 * 4.1316924 3.9080882 5.1993276
7 H 1.8528725 * 0.0000000 2.9106402 * 2.5097506 * 3.9081413
8 C 4.1316924 2.9106402 * 0.0000000 1.0860738 * 1.0845520 *
9 H 3.9080882 2.5097506 * 1.0860738 * 0.0000000 1.8527858 *
10 H 5.1993276 3.9081413 1.0845520 * 1.8527858 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 278.9 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 281.3 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 279.0 ( 4.6 MIN)
TOTAL WALL CLOCK TIME= 281.3 SECONDS, CPU UTILIZATION IS 99.15%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257349059 -155.8257349059 0.000860572 0.001460620 17702433 79808
2 1 0 -155.8257419284 -0.0000070224 0.000455197 0.000335825 16454281 130000
3 2 0 -155.8257422758 -0.0000003474 0.000229674 0.000221983 15708079 151888
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262261239 -0.0004838481 0.000846461 0.001449524 17702509 79812
5 4 0 -155.8262329563 -0.0000068323 0.000546000 0.000363380 16452381 130123
6 5 0 -155.8262332979 -0.0000003416 0.000290117 0.000250393 15714317 151537
7 6 0 -155.8262336879 -0.0000003900 0.000044631 0.000066991 15281139 165053
8 7 0 -155.8262337060 -0.0000000181 0.000018355 0.000034582 14587593 188590
9 8 0 -155.8262337109 -0.0000000049 0.000003458 0.000002425 13935223 203198
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262337109 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9914592521
TOTAL ELECTRON NUMBER = 30.0000053525
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.02 TOTAL CPU TIME= 287.0 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 289.4 SECONDS, CPU UTILIZATION IS 99.15%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 287.0 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 289.4 SECONDS, CPU UTILIZATION IS 99.15%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700735 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 289.3 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 291.8 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 289.7 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 292.1 SECONDS, CPU UTILIZATION IS 99.15%
NSERCH= 25 ENERGY= -155.8262337
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 -0.0000127 -0.0000195 0.0000070
2 H 1.0 0.0000163 0.0000032 0.0000068
3 C 6.0 0.0000075 0.0000113 -0.0000053
4 H 1.0 0.0000139 -0.0000037 -0.0000032
5 C 6.0 -0.0000273 0.0000061 0.0000035
6 H 1.0 0.0000153 -0.0000047 -0.0000044
7 H 1.0 -0.0000076 0.0000028 0.0000014
8 C 6.0 -0.0000069 0.0000130 -0.0000127
9 H 1.0 0.0000026 -0.0000052 0.0000038
10 H 1.0 -0.0000010 -0.0000033 0.0000032
MAXIMUM GRADIENT = 0.0000273 RMS GRADIENT = 0.0000099
NSERCH: 25 E= -155.8262337109 GRAD. MAX= 0.0000273 R.M.S.= 0.0000099
***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.4200463635 -0.4276345498 0.7411524381
H 1.0 1.2113843747 -0.5268471315 1.4828072744
C 6.0 0.7652229409 0.3223958361 -0.4680855733
H 1.0 1.8042959077 0.2590401124 -0.7881163777
C 6.0 -0.0759104882 1.0806627223 -1.1710123718
H 1.0 0.2456660986 1.5947676667 -2.0702003098
H 1.0 -1.1067922771 1.2220953531 -0.8597837858
C 6.0 -0.7566413267 -1.0066695114 0.9791908996
H 1.0 -1.5575039947 -0.9854334879 0.2458939693
H 1.0 -0.9487675987 -1.5323770101 1.9081538369
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 H 3 C 4 H 5 C
1 C 0.0000000 1.0890872 * 1.4642230 * 2.1740129 * 2.4854191 *
2 H 1.0890872 * 0.0000000 2.1739955 * 2.4751277 * 3.3591628
3 C 1.4642230 * 2.1739955 * 0.0000000 1.0890851 * 1.3328842 *
4 H 2.1740129 * 2.4751277 * 1.0890851 * 0.0000000 2.0873067 *
5 C 2.4854191 * 3.3591628 1.3328842 * 2.0873067 * 0.0000000
6 H 3.4675962 4.2494381 2.1108389 * 2.4201723 * 1.0845526 *
7 H 2.7596815 * 3.7310154 2.1136054 * 3.0670908 1.0860864 *
8 C 1.3328682 * 2.0873390 * 2.4853762 * 3.3591361 3.0730643
9 H 2.1135577 * 3.0670831 2.7595733 * 3.7308967 2.9105835 *
10 H 2.1109239 * 2.4203856 * 3.4676303 4.2495184 4.1317213
6 H 7 H 8 C 9 H 10 H
1 C 3.4675962 2.7596815 * 1.3328682 * 2.1135577 * 2.1109239 *
2 H 4.2494381 3.7310154 2.0873390 * 3.0670831 2.4203856 *
3 C 2.1108389 * 2.1136054 * 2.4853762 * 2.7595733 * 3.4676303
4 H 2.4201723 * 3.0670908 3.3591361 3.7308967 4.2495184
5 C 1.0845526 * 1.0860864 * 3.0730643 2.9105835 * 4.1317213
6 H 0.0000000 1.8528725 * 4.1316924 3.9080882 5.1993276
7 H 1.8528725 * 0.0000000 2.9106402 * 2.5097506 * 3.9081413
8 C 4.1316924 2.9106402 * 0.0000000 1.0860738 * 1.0845520 *
9 H 3.9080882 2.5097506 * 1.0860738 * 0.0000000 1.8527858 *
10 H 5.1993276 3.9081413 1.0845520 * 1.8527858 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 105.0583326385
ELECTRONIC ENERGY = -260.8845663493
TOTAL ENERGY = -155.8262337109
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-10.2319 -10.2316 -10.2205 -10.2205 -0.8323
A A A A A
1 C 1 S 0.398857 -0.397823 -0.023375 0.006590 -0.073722
2 C 1 S 0.325405 -0.324541 -0.019057 0.005383 -0.114091
3 C 1 X 0.000086 -0.000116 -0.000042 0.000019 -0.018538
4 C 1 Y 0.000052 -0.000100 -0.000029 -0.000010 0.002206
5 C 1 Z -0.000082 0.000151 0.000019 0.000014 -0.016908
6 C 1 S 0.014452 -0.013956 -0.000221 -0.000071 0.296845
7 C 1 X 0.000188 0.000218 -0.001077 0.000344 -0.024139
8 C 1 Y 0.000337 0.000465 -0.000531 0.000216 0.007509
9 C 1 Z -0.000479 -0.000770 0.000225 -0.000130 -0.029648
10 C 1 S 0.004124 -0.007834 -0.002286 0.000796 0.139641
11 C 1 X -0.000953 0.001405 0.000927 -0.000331 -0.008897
12 C 1 Y -0.000404 -0.000716 0.000535 -0.000101 0.000119
13 C 1 Z -0.000456 0.001868 -0.000268 -0.000083 -0.012902
14 C 1 XX -0.005327 0.005503 0.000989 -0.000284 0.005594
15 C 1 YY -0.005075 0.005382 0.000497 -0.000142 -0.001332
16 C 1 ZZ -0.005011 0.005910 0.000482 -0.000086 0.004719
17 C 1 XY -0.000064 0.000198 0.000326 -0.000137 0.006813
18 C 1 XZ -0.000182 -0.000125 -0.000083 0.000040 -0.002201
19 C 1 YZ -0.000091 -0.000509 -0.000154 -0.000053 -0.009116
20 H 2 S 0.000223 -0.000156 -0.000009 -0.000014 0.038119
21 H 2 S 0.000895 -0.001042 -0.000095 0.000093 0.049011
22 H 2 S -0.000622 0.000410 0.000019 0.000076 -0.001003
23 H 2 X -0.000332 0.000348 0.000128 -0.000036 -0.006628
24 H 2 Y 0.000042 -0.000040 0.000018 0.000003 0.001007
25 H 2 Z -0.000269 0.000359 0.000053 -0.000020 -0.006245
26 C 3 S 0.397801 0.398880 0.007544 0.023077 -0.073719
27 C 3 S 0.324543 0.325403 0.006141 0.018820 -0.114087
28 C 3 X 0.000032 0.000020 -0.000007 0.000034 -0.024116
29 C 3 Y -0.000062 -0.000112 -0.000025 -0.000025 0.001580
30 C 3 Z 0.000109 0.000182 0.000023 0.000027 0.007083
31 C 3 S 0.014414 0.013994 0.000182 0.000144 0.296818
32 C 3 X -0.000099 0.000219 0.000251 0.000755 -0.035490
33 C 3 Y -0.000346 0.000464 -0.000167 -0.000724 -0.002218
34 C 3 Z 0.000501 -0.000768 0.000148 0.000683 0.015912
35 C 3 S 0.004104 0.007845 0.000611 0.002342 0.139855
36 C 3 X -0.000967 -0.002177 -0.000082 -0.000685 -0.013645
37 C 3 Y 0.000574 -0.000396 0.000242 0.000646 0.001875
38 C 3 Z 0.000011 0.001044 -0.000292 -0.000555 0.007771
39 C 3 XX -0.005339 -0.005521 -0.000279 -0.000728 0.003162
40 C 3 YY -0.005094 -0.005421 -0.000175 -0.000597 0.000189
41 C 3 ZZ -0.004936 -0.005894 -0.000218 -0.000594 0.005615
42 C 3 XY 0.000154 -0.000029 0.000029 0.000324 -0.002976
43 C 3 XZ -0.000036 0.000198 -0.000035 -0.000241 -0.000268
44 C 3 YZ -0.000056 0.000541 0.000157 0.000288 -0.011605
45 H 4 S 0.000223 0.000156 0.000016 -0.000000 0.038117
46 H 4 S 0.000892 0.001044 -0.000024 0.000131 0.049035
47 H 4 S -0.000621 -0.000412 -0.000074 0.000026 -0.000966
48 H 4 X -0.000416 -0.000472 -0.000041 -0.000134 -0.008749
49 H 4 Y 0.000024 0.000033 0.000020 0.000036 0.000359
50 H 4 Z 0.000096 0.000171 -0.000006 -0.000005 0.002705
51 C 5 S 0.016680 0.017421 -0.163956 -0.538926 -0.050324
52 C 5 S 0.013608 0.014232 -0.133769 -0.439744 -0.077937
53 C 5 X 0.000009 0.000027 0.000022 0.000026 0.019627
54 C 5 Y -0.000041 -0.000022 0.000005 -0.000012 -0.021863
55 C 5 Z 0.000033 0.000030 -0.000002 0.000048 0.021826
56 C 5 S 0.001183 0.000994 -0.005825 -0.019222 0.200671
57 C 5 X 0.000627 0.000509 -0.000029 0.000174 0.028291
58 C 5 Y -0.000431 -0.000422 -0.000062 -0.000140 -0.030513
59 C 5 Z 0.000411 0.000320 0.000087 0.000115 0.030416
60 C 5 S -0.002089 -0.002366 -0.001917 -0.006391 0.090561
61 C 5 X -0.000055 -0.000120 -0.000100 -0.000433 0.008401
62 C 5 Y 0.000670 0.000682 0.000215 0.000429 -0.004520
63 C 5 Z -0.001189 -0.000694 -0.000298 -0.000422 -0.001151
64 C 5 XX 0.000019 0.000107 0.002251 0.007276 0.001689
65 C 5 YY 0.000017 -0.000055 0.002167 0.006997 0.000619
66 C 5 ZZ -0.000030 0.000000 0.002226 0.007147 0.001874
67 C 5 XY -0.000186 -0.000214 -0.000045 -0.000201 -0.005330
68 C 5 XZ 0.000199 0.000128 -0.000040 -0.000001 0.003750
69 C 5 YZ -0.000145 -0.000246 -0.000100 -0.000304 -0.007412
70 H 6 S 0.000063 -0.000011 -0.000086 -0.000346 0.024361
71 H 6 S -0.000285 -0.000046 -0.000354 -0.000732 0.025732
72 H 6 S -0.000289 -0.000062 0.000238 0.001030 -0.003061
73 H 6 X -0.000020 -0.000010 0.000069 0.000198 -0.000091
74 H 6 Y 0.000054 0.000033 0.000093 0.000254 -0.002910
75 H 6 Z -0.000051 -0.000062 -0.000163 -0.000462 0.004390
76 H 7 S -0.000007 -0.000027 -0.000099 -0.000344 0.027886
77 H 7 S 0.000422 0.000191 -0.000256 -0.000692 0.035757
78 H 7 S 0.000056 0.000084 0.000379 0.001049 -0.000655
79 H 7 X 0.000026 -0.000044 -0.000208 -0.000514 0.006517
80 H 7 Y -0.000001 0.000030 0.000018 0.000051 -0.001967
81 H 7 Z -0.000009 -0.000031 0.000073 0.000189 -0.000601
82 C 8 S 0.016732 -0.017382 0.538914 -0.163993 -0.050330
83 C 8 S 0.013650 -0.014201 0.439728 -0.133823 -0.077945
84 C 8 X 0.000030 -0.000041 -0.000047 0.000011 0.030513
85 C 8 Y 0.000038 -0.000016 0.000000 0.000010 0.017410
86 C 8 Z -0.000024 0.000015 0.000020 -0.000027 -0.010278
87 C 8 S 0.001186 -0.000991 0.019209 -0.005868 0.200689
88 C 8 X 0.000808 -0.000658 -0.000201 0.000108 0.043363
89 C 8 Y 0.000305 -0.000317 -0.000121 0.000006 0.024151
90 C 8 Z -0.000082 0.000050 0.000068 0.000061 -0.013915
91 C 8 S -0.002098 0.002360 0.006376 -0.001966 0.090715
92 C 8 X -0.000680 0.000520 0.000672 -0.000144 0.007729
93 C 8 Y -0.000607 0.000624 0.000379 -0.000033 0.003140
94 C 8 Z 0.001021 -0.000543 -0.000266 -0.000082 0.004802
95 C 8 XX 0.000209 -0.000253 -0.007339 0.002223 0.006494
96 C 8 YY -0.000044 0.000126 -0.006951 0.002073 -0.001319
97 C 8 ZZ -0.000160 0.000075 -0.007201 0.002117 -0.000994
98 C 8 XY 0.000198 -0.000241 -0.000243 0.000080 0.007016
99 C 8 XZ -0.000099 0.000041 -0.000045 -0.000001 -0.002794
100 C 8 YZ -0.000026 0.000122 0.000213 -0.000047 -0.003875
101 H 9 S -0.000007 0.000027 0.000341 -0.000109 0.027892
102 H 9 S 0.000422 -0.000189 0.000718 -0.000173 0.035740
103 H 9 S 0.000056 -0.000084 -0.001082 0.000270 -0.000664
104 H 9 X 0.000019 0.000057 0.000403 -0.000083 0.005835
105 H 9 Y -0.000003 0.000021 -0.000031 0.000004 0.000869
106 H 9 Z 0.000019 -0.000007 0.000416 -0.000090 0.003448
107 H 10 S 0.000063 0.000011 0.000335 -0.000121 0.024361
108 H 10 S -0.000285 0.000045 0.000805 -0.000114 0.025739
109 H 10 S -0.000289 0.000061 -0.000988 0.000376 -0.003044
110 H 10 X -0.000048 0.000041 0.000071 -0.000017 0.002312
111 H 10 Y -0.000048 0.000028 0.000275 -0.000067 0.002712
112 H 10 Z 0.000035 -0.000050 -0.000504 0.000130 -0.003878
6 7 8 9 10
-0.7531 -0.6380 -0.5464 -0.5072 -0.4520
A A A A A
1 C 1 S -0.049857 0.041090 -0.047745 0.002333 -0.006586
2 C 1 S -0.077942 0.064495 -0.075978 0.003712 -0.011065
3 C 1 X -0.040449 -0.070666 0.019149 0.059175 -0.115371
4 C 1 Y -0.033159 -0.037855 -0.013731 -0.039518 -0.055976
5 C 1 Z 0.028766 0.032857 0.055158 0.095385 0.047836
6 C 1 S 0.202613 -0.175167 0.203433 -0.012892 0.026911
7 C 1 X -0.056440 -0.104689 0.032759 0.084788 -0.163176
8 C 1 Y -0.048140 -0.056149 -0.016302 -0.061369 -0.077126
9 C 1 Z 0.040939 0.051023 0.079477 0.141812 0.069899
10 C 1 S 0.122698 -0.111686 0.164401 0.005878 0.021441
11 C 1 X -0.026359 -0.041439 0.012949 0.053635 -0.093860
12 C 1 Y -0.011125 -0.022402 -0.005394 -0.026750 -0.043951
13 C 1 Z 0.005167 0.020060 0.034327 0.073427 0.036269
14 C 1 XX 0.010376 0.002345 0.001645 0.002097 -0.001053
15 C 1 YY -0.003279 0.001076 -0.002155 -0.001151 0.000408
16 C 1 ZZ -0.005659 -0.009379 -0.000429 -0.001808 -0.006025
17 C 1 XY 0.008077 -0.000621 -0.001982 0.002728 0.000663
18 C 1 XZ -0.002431 0.002109 0.007483 -0.004184 0.001033
19 C 1 YZ 0.000591 0.006030 -0.001179 0.001912 0.000369
20 H 2 S 0.034047 -0.051620 0.084524 0.079621 -0.030386
21 H 2 S 0.045382 -0.067182 0.115860 0.106091 -0.043304
22 H 2 S 0.002293 -0.007156 0.025025 0.027496 -0.016354
23 H 2 X -0.007535 0.003560 -0.009774 -0.008386 -0.002718
24 H 2 Y -0.001192 -0.002869 0.000734 -0.000974 -0.003539
25 H 2 Z -0.003608 0.008753 -0.007307 -0.006027 0.006546
26 C 3 S 0.049861 0.041086 0.047747 0.002340 -0.006576
27 C 3 S 0.077949 0.064489 0.075982 0.003723 -0.011048
28 C 3 X 0.017753 -0.041937 -0.043216 0.100405 -0.071875
29 C 3 Y -0.038329 0.047857 -0.008184 0.025343 0.072559
30 C 3 Z 0.042177 -0.058801 0.040785 -0.058616 -0.091000
31 C 3 S -0.202635 -0.175142 -0.203443 -0.012912 0.026868
32 C 3 X 0.024115 -0.061097 -0.066259 0.146888 -0.101025
33 C 3 Y -0.055295 0.070875 -0.007495 0.040794 0.100522
34 C 3 Z 0.059499 -0.089221 0.056656 -0.088435 -0.130808
35 C 3 S -0.122676 -0.111779 -0.164426 0.005729 0.021377
36 C 3 X 0.019200 -0.024166 -0.027288 0.083962 -0.059863
37 C 3 Y -0.015161 0.028255 -0.001820 0.014485 0.057554
38 C 3 Z 0.015665 -0.035234 0.025065 -0.041698 -0.071703
39 C 3 XX -0.003204 0.000906 -0.006787 -0.002454 -0.001481
40 C 3 YY 0.000579 0.001341 0.002606 -0.000202 0.000586
41 C 3 ZZ 0.001183 -0.008198 0.005118 0.001801 -0.005771
42 C 3 XY 0.009096 -0.002256 -0.000687 -0.003203 -0.000436
43 C 3 XZ -0.007828 0.004874 0.003590 0.004245 0.001592
44 C 3 YZ 0.004447 0.005376 -0.000541 -0.000308 0.000048
45 H 4 S -0.034054 -0.051612 -0.084536 0.079610 -0.030319
46 H 4 S -0.045387 -0.067178 -0.115870 0.106050 -0.043212
47 H 4 S -0.002286 -0.007169 -0.025023 0.027462 -0.016326
48 H 4 X 0.008038 0.007432 0.011947 -0.009873 0.001023
49 H 4 Y -0.002576 0.001893 -0.001194 0.002597 0.003686
50 H 4 Z -0.000021 -0.006220 -0.002306 0.001817 -0.006933
51 C 5 S 0.070464 -0.058331 -0.034383 -0.005884 0.000474
52 C 5 S 0.109953 -0.092045 -0.054507 -0.009297 0.000412
53 C 5 X -0.025492 -0.016256 -0.072036 0.059126 0.111563
54 C 5 Y 0.016847 0.014774 0.045538 0.037739 -0.071931
55 C 5 Z -0.013925 -0.016251 -0.026875 -0.073184 0.043993
56 C 5 S -0.285016 0.242407 0.145439 0.024486 0.002080
57 C 5 X -0.033747 -0.025217 -0.104663 0.084269 0.160099
58 C 5 Y 0.021633 0.022321 0.066703 0.055015 -0.103559
59 C 5 Z -0.017578 -0.025011 -0.039487 -0.105003 0.061639
60 C 5 S -0.145032 0.164021 0.136949 0.034397 -0.052783
61 C 5 X -0.007464 -0.017998 -0.049851 0.047839 0.081230
62 C 5 Y 0.000789 0.008710 0.031016 0.027625 -0.047688
63 C 5 Z -0.000126 -0.007041 -0.017093 -0.051507 0.026785
64 C 5 XX -0.005229 0.004981 -0.001006 0.004305 -0.002852
65 C 5 YY 0.001930 -0.002716 -0.002998 -0.003137 0.004071
66 C 5 ZZ -0.000026 -0.000545 0.005031 -0.001482 -0.002330
67 C 5 XY 0.006288 -0.001198 0.005788 0.000528 -0.007871
68 C 5 XZ -0.002652 -0.004420 -0.008957 -0.001713 0.011176
69 C 5 YZ 0.006413 -0.003027 -0.001976 0.003109 -0.002687
70 H 6 S -0.047604 0.061691 0.051575 0.075956 -0.031430
71 H 6 S -0.057182 0.081363 0.067884 0.104222 -0.043130
72 H 6 S -0.000295 0.010463 0.016415 0.027961 -0.018642
73 H 6 X 0.001458 -0.004645 -0.006563 -0.001323 0.008280
74 H 6 Y 0.005286 -0.004741 -0.000902 -0.005456 -0.002377
75 H 6 Z -0.008348 0.008934 0.004743 0.009092 -0.001084
76 H 7 S -0.041407 0.060991 0.079718 -0.047167 -0.084822
77 H 7 S -0.049720 0.075415 0.104681 -0.065239 -0.121059
78 H 7 S -0.000802 0.009279 0.019840 -0.017501 -0.047666
79 H 7 X -0.008369 0.008873 0.010571 -0.006652 -0.007192
80 H 7 Y 0.001505 -0.001199 0.001247 0.004207 -0.002109
81 H 7 Z 0.001817 -0.003659 -0.006523 -0.001246 0.007417
82 C 8 S -0.070462 -0.058333 0.034377 -0.005883 0.000465
83 C 8 S -0.109950 -0.092048 0.054497 -0.009297 0.000397
84 C 8 X 0.031427 -0.023928 0.083060 0.014228 0.129937
85 C 8 Y 0.011789 -0.011212 0.031773 -0.044257 0.050556
86 C 8 Z -0.000814 0.006993 0.008852 0.090085 0.011510
87 C 8 S 0.285010 0.242416 -0.145411 0.024489 0.002120
88 C 8 X 0.041122 -0.036931 0.120960 0.019769 0.185867
89 C 8 Y 0.014980 -0.016811 0.046676 -0.064259 0.072932
90 C 8 Z -0.000332 0.010694 0.012488 0.128975 0.017878
91 C 8 S 0.144988 0.164001 -0.136925 0.034233 -0.052818
92 C 8 X 0.006775 -0.020450 0.056748 0.015282 0.091516
93 C 8 Y -0.000490 -0.005314 0.021552 -0.033282 0.032390
94 C 8 Z 0.003170 -0.001788 0.007472 0.066084 0.012905
95 C 8 XX 0.008235 0.001468 0.007124 0.001340 0.007248
96 C 8 YY -0.003914 -0.003088 0.001506 -0.002587 0.001563
97 C 8 ZZ -0.000995 0.003339 -0.009657 0.000935 -0.009926
98 C 8 XY 0.006463 0.001400 0.003590 -0.002878 0.007888
99 C 8 XZ 0.000494 0.004846 -0.001822 0.003956 -0.006498
100 C 8 YZ -0.003213 -0.003335 0.005239 0.001752 0.002757
101 H 9 S 0.041408 0.060997 -0.079711 -0.047171 -0.084771
102 H 9 S 0.049726 0.075433 -0.104668 -0.065237 -0.120985
103 H 9 S 0.000803 0.009288 -0.019832 -0.017510 -0.047653
104 H 9 X 0.006871 0.006466 -0.006312 -0.007132 -0.002780
105 H 9 Y 0.000152 -0.000163 0.002747 -0.002982 0.002999
106 H 9 Z 0.005329 0.007195 -0.010413 -0.001931 -0.009717
107 H 10 S 0.047600 0.061698 -0.051585 0.075952 -0.031557
108 H 10 S 0.057176 0.081365 -0.067902 0.104224 -0.043307
109 H 10 S 0.000290 0.010457 -0.016423 0.027949 -0.018704
110 H 10 X 0.003221 0.000565 0.003595 0.003694 0.007254
111 H 10 Y 0.005130 0.005105 -0.001807 0.005248 0.000990
112 H 10 Z -0.007940 -0.009875 0.007086 -0.008545 0.004677
11 12 13 14 15
-0.4397 -0.3820 -0.3593 -0.3248 -0.2513
A A A A A
1 C 1 S -0.012247 -0.007893 -0.008818 0.000250 -0.000373
2 C 1 S -0.019915 -0.012646 -0.013912 0.000453 -0.000706
3 C 1 X -0.070837 0.087860 -0.009990 0.075985 0.023625
4 C 1 Y -0.038348 0.046370 0.064975 -0.107886 -0.093130
5 C 1 Z -0.042213 0.041739 -0.116080 -0.045876 -0.055193
6 C 1 S 0.054461 0.033761 0.044458 -0.000980 0.000827
7 C 1 X -0.100457 0.123151 -0.016135 0.116817 0.037959
8 C 1 Y -0.060697 0.069420 0.096657 -0.171272 -0.146016
9 C 1 Z -0.061619 0.066710 -0.171780 -0.075890 -0.083883
10 C 1 S 0.057933 0.075939 0.051797 -0.023485 0.020110
11 C 1 X -0.042149 0.078506 -0.026055 0.097099 0.031940
12 C 1 Y -0.017202 0.047153 0.057231 -0.153012 -0.148944
13 C 1 Z -0.061533 0.039947 -0.108702 -0.044113 -0.088285
14 C 1 XX 0.010992 0.002370 -0.014825 -0.011595 -0.008874
15 C 1 YY -0.006151 -0.002089 0.006931 -0.002108 0.020742
16 C 1 ZZ -0.008653 -0.001595 0.010248 0.013723 -0.013064
17 C 1 XY 0.006116 -0.010531 0.001954 -0.001799 0.015581
18 C 1 XZ -0.000089 0.026073 -0.015335 0.013441 0.004732
19 C 1 YZ 0.010890 0.004430 -0.011621 0.004801 -0.003590
20 H 2 S -0.048063 0.094244 -0.080640 0.036174 -0.016433
21 H 2 S -0.069704 0.143905 -0.126043 0.055885 -0.030351
22 H 2 S -0.025601 0.073027 -0.069935 0.028901 -0.017757
23 H 2 X 0.002872 -0.003192 0.007115 0.002694 0.003095
24 H 2 Y -0.003691 0.004418 0.002944 -0.008441 -0.007919
25 H 2 Z 0.004324 -0.005382 0.000955 -0.006273 -0.004022
26 C 3 S 0.012258 0.007892 -0.008818 -0.000252 -0.000373
27 C 3 S 0.019931 0.012644 -0.013912 -0.000456 -0.000706
28 C 3 X 0.074691 -0.088148 -0.070104 -0.065406 0.012542
29 C 3 Y -0.051347 0.061990 -0.057865 -0.095324 0.089923
30 C 3 Z -0.008606 0.001220 0.097632 -0.078436 0.063528
31 C 3 S -0.054510 -0.033756 0.044454 0.000991 0.000836
32 C 3 X 0.105632 -0.126380 -0.105023 -0.099133 0.021626
33 C 3 Y -0.079104 0.091563 -0.085901 -0.152084 0.140734
34 C 3 Z -0.014025 0.009268 0.143875 -0.125618 0.097614
35 C 3 S -0.057903 -0.075890 0.051838 0.023461 0.019997
36 C 3 X 0.061191 -0.078961 -0.079855 -0.092409 0.014975
37 C 3 Y -0.026416 0.061146 -0.047831 -0.136188 0.144772
38 C 3 Z -0.037671 0.003676 0.084324 -0.087751 0.099093
39 C 3 XX -0.003805 -0.021003 -0.018729 -0.002254 -0.009227
40 C 3 YY 0.003208 0.004389 0.005947 0.002402 0.024131
41 C 3 ZZ 0.004412 0.017927 0.015137 -0.000166 -0.016094
42 C 3 XY 0.012624 -0.003460 0.008545 0.000624 -0.006419
43 C 3 XZ -0.009598 0.012376 -0.003599 0.018691 -0.002912
44 C 3 YZ -0.005543 -0.011512 -0.011236 -0.008254 -0.007986
45 H 4 S 0.048098 -0.094266 -0.080619 -0.036184 -0.016429
46 H 4 S 0.069754 -0.143947 -0.126002 -0.055899 -0.030360
47 H 4 S 0.025630 -0.073045 -0.069903 -0.028913 -0.017777
48 H 4 X -0.005038 0.005904 0.006217 -0.001075 0.002321
49 H 4 Y -0.002994 0.003609 -0.004128 -0.008105 0.007439
50 H 4 Z 0.002510 -0.003287 0.002118 -0.007141 0.005268
51 C 5 S 0.003827 -0.007097 0.001781 -0.007761 -0.004399
52 C 5 S 0.006254 -0.011594 0.003013 -0.012632 -0.007188
53 C 5 X 0.023850 0.120504 0.048846 -0.013906 0.041495
54 C 5 Y 0.061054 -0.016320 0.032600 -0.101381 0.110825
55 C 5 Z -0.124265 -0.012536 -0.077484 -0.035440 0.089298
56 C 5 S -0.017429 0.031314 -0.007097 0.033883 0.021010
57 C 5 X 0.037157 0.171562 0.071943 -0.026275 0.063010
58 C 5 Y 0.084129 -0.018610 0.046059 -0.153234 0.172857
59 C 5 Z -0.178122 -0.019976 -0.112941 -0.060619 0.136328
60 C 5 S -0.004520 0.014371 -0.016332 0.035105 0.014376
61 C 5 X 0.018304 0.113094 0.049102 -0.026103 0.057856
62 C 5 Y 0.046504 -0.013856 0.041901 -0.118754 0.192729
63 C 5 Z -0.101389 -0.013311 -0.085880 -0.066614 0.123118
64 C 5 XX -0.003209 -0.015368 -0.021354 -0.007686 0.002341
65 C 5 YY 0.002244 0.001963 0.006173 0.013343 -0.010142
66 C 5 ZZ 0.003184 0.010242 0.016945 -0.009152 0.006634
67 C 5 XY 0.004749 0.004287 0.007736 -0.005032 0.005966
68 C 5 XZ -0.007761 0.006557 -0.001204 -0.006844 0.007823
69 C 5 YZ -0.002155 -0.008761 -0.012894 -0.001726 0.001196
70 H 6 S 0.110356 0.045318 0.091830 -0.012411 -0.003900
71 H 6 S 0.161288 0.069910 0.139264 -0.025395 -0.011668
72 H 6 S 0.062860 0.034702 0.077616 -0.016280 -0.011882
73 H 6 X -0.004325 0.005990 -0.000322 -0.000278 0.004046
74 H 6 Y -0.006059 -0.003722 -0.003456 -0.006445 0.010299
75 H 6 Z 0.009183 0.004130 0.004414 -0.005483 0.006685
76 H 7 S -0.042362 -0.099420 -0.071715 -0.003786 0.000810
77 H 7 S -0.061399 -0.149293 -0.111663 -0.004629 0.000377
78 H 7 S -0.022654 -0.070307 -0.068172 -0.020801 -0.018881
79 H 7 X -0.006914 -0.007188 -0.004339 -0.001284 0.004770
80 H 7 Y 0.004173 0.000669 0.004207 -0.007218 0.009916
81 H 7 Z -0.004815 0.004171 -0.003001 -0.004374 0.005750
82 C 8 S -0.003827 0.007099 0.001780 0.007763 -0.004397
83 C 8 S -0.006254 0.011597 0.003011 0.012635 -0.007186
84 C 8 X 0.042938 -0.103936 0.004146 0.010740 0.056956
85 C 8 Y 0.059291 0.003609 -0.037296 -0.103577 -0.119560
86 C 8 Z -0.119844 -0.064232 0.089703 -0.029764 -0.066616
87 C 8 S 0.017427 -0.031319 -0.007093 -0.033892 0.021006
88 C 8 X 0.058352 -0.146275 0.006946 0.023946 0.086038
89 C 8 Y 0.082149 0.009615 -0.053049 -0.157706 -0.186083
90 C 8 Z -0.173207 -0.093189 0.131130 -0.049052 -0.101986
91 C 8 S 0.004503 -0.014416 -0.016308 -0.035089 0.014258
92 C 8 X 0.035484 -0.096653 -0.000831 0.032181 0.072371
93 C 8 Y 0.044913 0.004765 -0.046171 -0.123933 -0.204316
94 C 8 Z -0.097396 -0.061631 0.097004 -0.053194 -0.093087
95 C 8 XX 0.007956 0.005679 -0.014521 0.010418 0.006325
96 C 8 YY -0.003222 -0.002210 0.006770 -0.011093 -0.007895
97 C 8 ZZ -0.006949 -0.000306 0.009518 0.004167 0.000401
98 C 8 XY 0.001344 -0.002179 0.003540 -0.009739 -0.008835
99 C 8 XZ -0.001068 0.017044 -0.018907 -0.005289 -0.007264
100 C 8 YZ 0.004458 0.006920 -0.012132 -0.000536 -0.000779
101 H 9 S 0.042460 0.099403 -0.071744 0.003775 0.000811
102 H 9 S 0.061546 0.149261 -0.111711 0.004610 0.000383
103 H 9 S 0.022715 0.070286 -0.068203 0.020789 -0.018890
104 H 9 X 0.008913 0.004660 -0.005850 0.001827 0.005060
105 H 9 Y 0.002766 -0.000384 -0.003301 -0.007495 -0.010788
106 H 9 Z -0.001158 0.006901 0.000651 -0.003658 -0.003485
107 H 10 S -0.110320 -0.045295 0.091835 0.012420 -0.003899
108 H 10 S -0.161236 -0.069867 0.139273 0.025408 -0.011665
109 H 10 S -0.062847 -0.034683 0.077622 0.016287 -0.011888
110 H 10 X -0.001185 -0.007717 0.002214 0.001550 0.004761
111 H 10 Y -0.006341 -0.002502 0.003289 -0.006607 -0.011080
112 H 10 Z 0.009902 0.000966 -0.003976 -0.005063 -0.004657
16 17 18 19 20
-0.0259 0.0598 0.0767 0.0826 0.0964
A A A A A
1 C 1 S 0.000082 -0.015350 0.011257 0.015561 -0.009093
2 C 1 S 0.000585 -0.026978 0.020845 0.027285 -0.016480
3 C 1 X -0.040356 0.073802 0.010290 -0.019479 0.048677
4 C 1 Y 0.094586 -0.083189 -0.112616 -0.004123 -0.010859
5 C 1 Z 0.051826 -0.005709 -0.089594 -0.038216 0.034465
6 C 1 S 0.006192 0.056391 -0.025736 -0.056761 0.023245
7 C 1 X -0.064644 0.083480 0.021960 -0.004530 0.055344
8 C 1 Y 0.140991 -0.122930 -0.166141 -0.001808 -0.004152
9 C 1 Z 0.079573 -0.022674 -0.110640 -0.039378 0.024918
10 C 1 S -0.073425 0.473326 -0.582654 -0.494163 0.429902
11 C 1 X -0.075999 0.349013 0.054106 -0.086089 0.355469
12 C 1 Y 0.312463 -0.295607 -0.423125 -0.019897 -0.059488
13 C 1 Z 0.102546 0.015965 -0.462414 -0.203167 0.204788
14 C 1 XX -0.007058 0.001013 0.024584 0.018833 -0.015038
15 C 1 YY 0.027920 -0.004188 0.014784 -0.000559 -0.002263
16 C 1 ZZ -0.014164 -0.023396 -0.004342 0.003799 -0.006770
17 C 1 XY 0.024846 0.009641 -0.005383 -0.004442 -0.002678
18 C 1 XZ 0.004385 -0.027635 0.000203 0.012407 -0.007495
19 C 1 YZ -0.006389 -0.007605 -0.008241 0.001542 -0.005515
20 H 2 S -0.018087 -0.028531 -0.007741 0.019978 -0.003520
21 H 2 S -0.020954 -0.027309 -0.023989 0.019194 0.000751
22 H 2 S -0.042314 -0.759967 0.522225 0.666395 -0.753541
23 H 2 X -0.005738 -0.011012 0.015786 0.017657 -0.008737
24 H 2 Y 0.011876 -0.005414 -0.015483 -0.000506 0.001431
25 H 2 Z 0.003200 -0.022086 -0.001002 0.005866 -0.014458
26 C 3 S -0.000083 -0.015355 0.011259 0.015562 0.009089
27 C 3 S -0.000587 -0.026984 0.020850 0.027286 0.016474
28 C 3 X 0.029050 0.076784 -0.010955 -0.033154 -0.059851
29 C 3 Y 0.088423 0.069815 0.112675 0.008801 -0.001239
30 C 3 Z 0.067812 0.040390 0.089444 0.026095 0.009449
31 C 3 S -0.006185 0.056436 -0.025736 -0.056781 -0.023203
32 C 3 X 0.046266 0.084619 -0.000799 -0.020803 -0.060492
33 C 3 Y 0.131141 0.108002 0.164265 0.004062 0.006128
34 C 3 Z 0.105121 0.061392 0.115514 0.033542 -0.001798
35 C 3 S 0.073448 0.472943 -0.582804 -0.493899 -0.430297
36 C 3 X 0.075078 0.365867 -0.082285 -0.161482 -0.413380
37 C 3 Y 0.299043 0.232147 0.425639 0.041943 0.008492
38 C 3 Z 0.137321 0.148486 0.455959 0.146197 0.027806
39 C 3 XX 0.010070 -0.023643 0.021411 0.024653 0.016718
40 C 3 YY -0.033603 -0.002121 0.012956 -0.001040 0.003850
41 C 3 ZZ 0.016835 -0.000788 0.000669 -0.001551 0.003513
42 C 3 XY 0.011945 -0.002497 0.006684 -0.001630 -0.007656
43 C 3 XZ 0.002708 0.025729 0.012330 -0.000220 -0.000467
44 C 3 YZ 0.014306 -0.015721 -0.006612 0.003446 0.003882
45 H 4 S 0.018084 -0.028530 -0.007744 0.019975 0.003511
46 H 4 S 0.020937 -0.027392 -0.023952 0.019246 -0.000687
47 H 4 S 0.042282 -0.760292 0.522447 0.666633 0.753279
48 H 4 X 0.005678 -0.018430 0.016129 0.018258 0.014235
49 H 4 Y 0.010862 0.008029 0.012648 -0.002684 -0.000607
50 H 4 Z 0.005828 0.015303 0.008354 0.002410 -0.009166
51 C 5 S 0.003602 -0.021616 0.011988 -0.030951 0.022371
52 C 5 S 0.005726 -0.037518 0.021959 -0.054676 0.040557
53 C 5 X -0.053953 -0.007446 0.001991 -0.070333 -0.007497
54 C 5 Y -0.112661 -0.042626 -0.091422 -0.004918 -0.046396
55 C 5 Z -0.086254 -0.061585 -0.017319 -0.000880 0.070073
56 C 5 S -0.017458 0.081489 -0.033016 0.107736 -0.061886
57 C 5 X -0.071337 -0.012979 -0.002586 -0.061247 -0.006265
58 C 5 Y -0.164242 -0.064408 -0.113044 -0.022957 -0.039779
59 C 5 Z -0.123343 -0.070982 -0.031307 -0.001838 0.058005
60 C 5 S -0.069506 0.592469 -0.408738 0.977521 -1.022310
61 C 5 X -0.207347 -0.063838 0.087751 -0.368246 -0.034105
62 C 5 Y -0.324902 -0.143548 -0.448783 -0.001893 -0.207198
63 C 5 Z -0.260428 -0.291948 -0.101194 0.044461 0.358927
64 C 5 XX 0.003508 0.003766 0.011321 -0.031359 0.008176
65 C 5 YY -0.013544 -0.023573 -0.006442 -0.012802 0.017233
66 C 5 ZZ 0.010286 -0.012572 0.026479 -0.009807 0.028821
67 C 5 XY 0.004908 0.001315 0.019800 0.000735 0.005548
68 C 5 XZ 0.009858 0.012838 0.004475 0.009786 -0.009179
69 C 5 YZ 0.000692 0.010781 -0.003298 -0.004251 -0.007445
70 H 6 S 0.003251 -0.021188 0.014804 -0.007528 0.014030
71 H 6 S 0.002508 -0.015438 -0.000540 0.036291 -0.028785
72 H 6 S 0.042642 -0.587411 0.426159 -0.275143 1.185279
73 H 6 X -0.004379 -0.008808 0.003611 -0.004809 0.012011
74 H 6 Y -0.013095 -0.014901 -0.001681 -0.006552 0.012791
75 H 6 Z -0.010043 0.009099 -0.017325 0.005523 -0.025534
76 H 7 S -0.000403 0.004730 -0.006378 -0.021370 0.007052
77 H 7 S -0.003642 0.008066 -0.009791 -0.002615 0.008855
78 H 7 S -0.084217 -0.090101 0.313377 -1.064626 0.192423
79 H 7 X -0.003287 -0.000317 -0.010508 0.029641 -0.001503
80 H 7 Y -0.012335 -0.005670 -0.013262 -0.004261 0.001155
81 H 7 Z -0.010174 -0.008930 -0.001345 -0.008056 0.002023
82 C 8 S -0.003600 -0.021617 0.011982 -0.030954 -0.022372
83 C 8 S -0.005721 -0.037519 0.021949 -0.054681 -0.040560
84 C 8 X 0.066355 -0.026203 0.009540 -0.061808 -0.031557
85 C 8 Y -0.123345 0.045614 0.090388 0.016643 -0.044280
86 C 8 Z -0.058538 0.053825 0.019990 -0.029560 0.064536
87 C 8 S 0.017446 0.081500 -0.032992 0.107734 0.061864
88 C 8 X 0.089215 -0.031536 0.003038 -0.051156 -0.026301
89 C 8 Y -0.178501 0.068361 0.112992 0.032936 -0.038026
90 C 8 Z -0.086357 0.060727 0.031422 -0.024063 0.053395
91 C 8 S 0.069482 0.592094 -0.408492 0.977997 1.022858
92 C 8 X 0.242232 -0.159363 0.108818 -0.306169 -0.160088
93 C 8 Y -0.364823 0.163208 0.431323 0.061849 -0.196045
94 C 8 Z -0.156880 0.240693 0.146520 -0.199925 0.329949
95 C 8 XX -0.009525 0.006770 0.011997 -0.019914 -0.005736
96 C 8 YY 0.011473 -0.021559 -0.000405 -0.013283 -0.017999
97 C 8 ZZ -0.002198 -0.017583 0.019762 -0.020783 -0.030518
98 C 8 XY 0.008866 -0.011917 -0.019472 0.003244 -0.000762
99 C 8 XZ 0.009613 0.000666 -0.012255 -0.016183 0.005268
100 C 8 YZ 0.000611 0.008884 -0.010844 -0.001097 0.008953
101 H 9 S 0.000410 0.004726 -0.006385 -0.021369 -0.007047
102 H 9 S 0.003646 0.008120 -0.009821 -0.002633 -0.008828
103 H 9 S 0.084227 -0.090069 0.313302 -1.064651 -0.192198
104 H 9 X 0.005262 -0.003204 -0.007664 0.023446 0.000640
105 H 9 Y -0.013095 0.005985 0.014875 -0.000454 0.000962
106 H 9 Z -0.008205 0.008120 -0.002840 0.020288 0.002515
107 H 10 S -0.003249 -0.021188 0.014796 -0.007526 -0.014027
108 H 10 S -0.002496 -0.015479 -0.000542 0.036310 0.028734
109 H 10 S -0.042626 -0.587438 0.426019 -0.275274 -1.185520
110 H 10 X 0.006046 -0.001348 -0.004050 -0.000760 0.002601
111 H 10 Y -0.014020 0.015804 0.001721 0.007049 0.013628
112 H 10 Z -0.007643 -0.011433 0.017220 -0.006813 -0.027701
21 22 23 24 25
0.1295 0.1439 0.1578 0.2700 0.2812
A A A A A
1 C 1 S 0.026417 0.010515 0.028892 0.031240 -0.023968
2 C 1 S 0.045838 0.018475 0.050079 0.056356 -0.039761
3 C 1 X -0.029232 -0.026933 -0.043047 0.024572 -0.067728
4 C 1 Y 0.006641 0.026628 -0.030208 -0.032794 -0.023619
5 C 1 Z -0.044360 -0.035206 0.024933 0.095295 -0.011918
6 C 1 S -0.103217 -0.037067 -0.117628 -0.058803 0.124651
7 C 1 X -0.006276 -0.018111 -0.038515 0.042527 -0.111948
8 C 1 Y 0.002611 0.028661 -0.038133 -0.003041 -0.036335
9 C 1 Z -0.043229 -0.012935 0.049300 0.108814 0.002661
10 C 1 S -0.831377 -0.681684 -0.865174 -3.445845 2.360686
11 C 1 X -0.329457 -0.215203 -0.565834 0.740001 -1.213137
12 C 1 Y 0.090722 0.178408 -0.092904 -0.887331 -0.723029
13 C 1 Z -0.315679 -0.443611 -0.151187 1.940794 0.044155
14 C 1 XX 0.015274 -0.002268 -0.004769 0.002844 -0.017519
15 C 1 YY 0.005388 0.008847 0.006848 0.021604 0.003066
16 C 1 ZZ 0.008470 0.008293 0.028130 0.043648 0.015261
17 C 1 XY 0.003237 0.000760 0.006140 -0.001022 -0.009975
18 C 1 XZ 0.013225 -0.008239 -0.019347 -0.007360 0.002409
19 C 1 YZ 0.002362 -0.000631 -0.021551 -0.021686 -0.002334
20 H 2 S 0.024498 -0.014949 -0.008277 0.003022 -0.000706
21 H 2 S 0.035986 -0.039109 0.023729 -0.129690 -0.039503
22 H 2 S 1.215332 0.832325 0.918420 -0.925004 0.435727
23 H 2 X 0.017485 0.010681 -0.000638 -0.009863 0.002841
24 H 2 Y -0.000078 0.002804 -0.006019 -0.005208 -0.000868
25 H 2 Z 0.015412 0.005866 0.011631 0.004480 0.008026
26 C 3 S -0.026415 0.010508 -0.028890 -0.031280 -0.023909
27 C 3 S -0.045834 0.018464 -0.050077 -0.056424 -0.039661
28 C 3 X 0.046227 -0.043585 0.022228 -0.068703 -0.061060
29 C 3 Y -0.000067 -0.020376 -0.036003 -0.024453 0.035136
30 C 3 Z -0.026973 0.018984 0.039972 0.073792 -0.017924
31 C 3 S 0.103181 -0.037036 0.117616 0.059010 0.124389
32 C 3 X 0.024744 -0.026440 0.006296 -0.085566 -0.091648
33 C 3 Y -0.000171 -0.024707 -0.042114 0.008521 0.054468
34 C 3 Z -0.036061 0.002685 0.059642 0.079161 -0.049785
35 C 3 S 0.831802 -0.681562 0.865329 3.449076 2.356375
36 C 3 X 0.443711 -0.412780 0.551079 -1.647975 -0.931677
37 C 3 Y 0.022216 -0.123298 -0.192056 -0.674240 0.915294
38 C 3 Z -0.137739 0.299888 0.105978 1.390681 -0.541492
39 C 3 XX -0.021387 -0.005562 0.009984 -0.009197 -0.006314
40 C 3 YY -0.006907 0.008618 -0.006673 -0.019299 -0.000476
41 C 3 ZZ -0.000852 0.011815 -0.033518 -0.039607 0.007604
42 C 3 XY 0.006892 0.002419 -0.007543 -0.013561 0.012460
43 C 3 XZ 0.005066 0.000159 0.006542 0.016599 -0.015388
44 C 3 YZ -0.001799 -0.001065 0.022489 0.017349 0.004638
45 H 4 S -0.024493 -0.014943 0.008275 -0.003043 -0.000715
46 H 4 S -0.036043 -0.039081 -0.023771 0.129788 -0.039832
47 H 4 S -1.215164 0.832388 -0.918630 0.925764 0.434483
48 H 4 X -0.022170 0.011526 -0.005493 0.005885 0.006154
49 H 4 Y 0.003440 -0.004770 -0.005586 -0.006607 0.000087
50 H 4 Z 0.006274 -0.000757 0.010512 0.008117 -0.005978
51 C 5 S 0.027757 -0.007522 -0.002429 0.001938 0.004402
52 C 5 S 0.049851 -0.013645 -0.005288 0.005065 0.015177
53 C 5 X 0.036279 0.072308 -0.081519 0.001143 -0.031852
54 C 5 Y -0.024696 0.036346 0.016397 0.013078 0.004738
55 C 5 Z -0.010903 -0.065716 0.055915 -0.013655 -0.028548
56 C 5 S -0.084364 0.023080 -0.007545 0.022390 0.122704
57 C 5 X 0.025960 0.069732 -0.079098 -0.018182 -0.011924
58 C 5 Y -0.029538 0.033747 0.035313 0.020409 -0.045379
59 C 5 Z -0.021884 -0.050102 0.070091 0.000254 -0.010891
60 C 5 S -0.992247 0.397569 0.529567 -0.874294 -2.100512
61 C 5 X 0.132874 0.680193 -0.677592 -0.180444 -1.089202
62 C 5 Y -0.098547 0.252070 -0.080449 0.800636 1.231607
63 C 5 Z -0.001132 -0.612824 0.471841 -1.006827 -1.360518
64 C 5 XX 0.034663 -0.002225 -0.027889 -0.010235 0.044709
65 C 5 YY 0.012149 -0.002355 0.003471 0.022187 0.044503
66 C 5 ZZ 0.012205 -0.011055 0.005463 0.022442 0.046624
67 C 5 XY -0.010170 -0.000739 0.009314 0.000583 -0.019140
68 C 5 XZ -0.004676 -0.000404 0.006001 0.012191 0.023281
69 C 5 YZ 0.002507 0.006964 -0.012931 -0.010953 -0.006181
70 H 6 S 0.003491 -0.000207 0.022823 0.023230 -0.033473
71 H 6 S -0.019199 -0.006746 0.057801 -0.124306 -0.482743
72 H 6 S 0.461123 -1.423787 0.896789 -0.673485 -0.289320
73 H 6 X -0.001779 -0.004238 -0.003848 -0.023650 -0.008621
74 H 6 Y 0.003194 -0.009332 0.015200 0.013454 0.009906
75 H 6 Z -0.009435 0.020278 -0.011119 -0.008854 -0.017832
76 H 7 S 0.028797 -0.009021 -0.028478 -0.060238 -0.003403
77 H 7 S -0.041861 -0.007687 -0.117981 -0.462891 -0.173610
78 H 7 S 1.045410 0.905759 -1.405285 0.742563 -0.003332
79 H 7 X -0.024542 -0.013986 0.017600 -0.013213 -0.008714
80 H 7 Y 0.009627 0.001342 -0.006108 0.005860 0.020008
81 H 7 Z 0.003523 0.005348 -0.005098 -0.000131 -0.022861
82 C 8 S -0.027754 -0.007516 0.002430 -0.001934 0.004406
83 C 8 S -0.049845 -0.013633 0.005290 -0.005046 0.015184
84 C 8 X -0.031506 0.029384 0.050601 0.007043 -0.041377
85 C 8 Y -0.018686 -0.045375 0.004669 0.012558 0.001765
86 C 8 Z -0.026513 0.089157 0.086342 -0.012263 0.011709
87 C 8 S 0.084366 0.023103 0.007539 -0.022166 0.122703
88 C 8 X -0.018407 0.034315 0.045455 0.019376 -0.007720
89 C 8 Y -0.025601 -0.042980 0.024248 0.017140 0.047134
90 C 8 Z -0.032107 0.074089 0.098784 0.008946 0.006367
91 C 8 S 0.991778 0.396342 -0.529647 0.871299 -2.100704
92 C 8 X -0.133839 0.293167 0.381224 0.728441 -1.761630
93 C 8 Y -0.075020 -0.338741 -0.174395 0.718041 -0.979151
94 C 8 Z -0.062523 0.837074 0.715557 -0.795259 0.704698
95 C 8 XX -0.028969 -0.004835 0.017483 -0.006107 0.066251
96 C 8 YY -0.009981 -0.002111 -0.004473 -0.020794 0.038909
97 C 8 ZZ -0.020052 -0.008649 0.005948 -0.007284 0.030693
98 C 8 XY -0.004171 -0.002129 -0.002281 -0.008358 0.016211
99 C 8 XZ -0.014232 0.005258 0.021197 0.023417 -0.013833
100 C 8 YZ -0.003995 0.006093 0.011890 0.005615 0.005751
101 H 9 S -0.028793 -0.009001 0.028481 0.060219 -0.003504
102 H 9 S 0.041838 -0.007726 0.117940 0.462744 -0.174582
103 H 9 S -1.045345 0.906013 1.405097 -0.742519 -0.001637
104 H 9 X 0.021800 -0.010291 -0.014388 0.012713 -0.021027
105 H 9 Y 0.005512 0.000814 -0.003267 0.003528 -0.017381
106 H 9 Z 0.014198 -0.010952 -0.012470 0.005885 0.015991
107 H 10 S -0.003490 -0.000222 -0.022832 -0.023301 -0.033392
108 H 10 S 0.019252 -0.006676 -0.057824 0.123236 -0.482580
109 H 10 S -0.461220 -1.423717 -0.896348 0.673144 -0.290600
110 H 10 X 0.006214 0.006633 0.010779 0.026992 -0.017091
111 H 10 Y 0.002490 0.009130 0.013897 0.008931 -0.007635
112 H 10 Z -0.007601 -0.019729 -0.007740 0.002860 0.011899
---------------------------------------------------------------------
PROPERTIES FOR THE PBE0 DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -416.1276245687
TWO ELECTRON ENERGY = 155.2430582194
NUCLEAR REPULSION ENERGY = 105.0583326385
------------------
TOTAL ENERGY = -155.8262337109
ELECTRON-ELECTRON POTENTIAL ENERGY = 155.2430582194
NUCLEUS-ELECTRON POTENTIAL ENERGY = -571.1296699052
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 105.0583326385
------------------
TOTAL POTENTIAL ENERGY = -310.8282790473
TOTAL KINETIC ENERGY = 155.0020453365
VIRIAL RATIO (V/T) = 2.0053172742
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 1.001144 0.995463 0.003224 0.000241 0.609482
2 0.000073 0.000160 0.000002 -0.000001 0.044599
3 0.995848 1.000761 0.000335 0.003128 0.609829
4 0.000072 0.000160 0.000001 -0.000000 0.044648
5 0.001437 0.001731 0.169094 1.827305 0.307248
6 -0.000017 -0.000004 0.000018 0.000062 0.014311
7 0.000007 0.000004 0.000012 0.000045 0.024020
8 0.001446 0.001724 1.827172 0.169224 0.307527
9 0.000007 0.000004 0.000057 -0.000001 0.024011
10 -0.000017 -0.000003 0.000085 -0.000005 0.014325
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.355863 0.390154 0.287120 0.391710 0.366005
2 0.034216 0.065772 0.161867 0.137891 0.023140
3 0.355880 0.390184 0.287172 0.391738 0.365633
4 0.034223 0.065763 0.161903 0.137813 0.023051
5 0.504689 0.357469 0.349046 0.292922 0.420955
6 0.059711 0.095891 0.061961 0.126980 0.025481
7 0.045556 0.090669 0.139967 0.050515 0.164521
8 0.504603 0.357496 0.349040 0.292945 0.421209
9 0.045562 0.090700 0.139936 0.050521 0.164347
10 0.059696 0.095901 0.061988 0.126967 0.025658
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.196206 0.258983 0.344361 0.599794 0.340901
2 0.050865 0.187180 0.140896 0.028408 0.008028
3 0.196537 0.259046 0.344334 0.599769 0.340976
4 0.050944 0.187275 0.140813 0.028423 0.008029
5 0.450113 0.311592 0.227137 0.360540 0.640078
6 0.266946 0.041597 0.171875 0.006500 0.005150
7 0.035827 0.200659 0.115703 0.004729 0.005834
8 0.449800 0.311534 0.227191 0.360606 0.640020
9 0.035998 0.200578 0.115795 0.004726 0.005835
10 0.266765 0.041555 0.171895 0.006505 0.005150
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.10491 1.04592
2 C 1 S 0.87923 0.90915
3 C 1 X 0.23317 0.22278
4 C 1 Y 0.18743 0.18362
5 C 1 Z 0.20807 0.20056
6 C 1 S 0.76423 0.40195
7 C 1 X 0.52538 0.49240
8 C 1 Y 0.45739 0.42987
9 C 1 Z 0.49996 0.46450
10 C 1 S 0.42532 0.23541
11 C 1 X 0.22717 0.29892
12 C 1 Y 0.32058 0.34720
13 C 1 Z 0.23842 0.30854
14 C 1 XX 0.01940 0.17036
15 C 1 YY 0.00015 0.13029
16 C 1 ZZ 0.01207 0.15429
17 C 1 XY 0.00905 0.01817
18 C 1 XZ 0.02088 0.04228
19 C 1 YZ 0.00784 0.01455
20 H 2 S 0.27038 0.26746
21 H 2 S 0.49172 0.42476
22 H 2 S 0.09602 0.17972
23 H 2 X 0.00990 0.02128
24 H 2 Y 0.00556 0.01491
25 H 2 Z 0.00953 0.02153
26 C 3 S 1.10491 1.04587
27 C 3 S 0.87923 0.90908
28 C 3 X 0.22772 0.21791
29 C 3 Y 0.19451 0.18941
30 C 3 Z 0.20644 0.19928
31 C 3 S 0.76421 0.40105
32 C 3 X 0.52514 0.48904
33 C 3 Y 0.46738 0.43887
34 C 3 Z 0.49022 0.45913
35 C 3 S 0.42569 0.23536
36 C 3 X 0.25550 0.31412
37 C 3 Y 0.30038 0.33856
38 C 3 Z 0.23049 0.30270
39 C 3 XX 0.01958 0.16974
40 C 3 YY 0.00422 0.13811
41 C 3 ZZ 0.01499 0.15794
42 C 3 XY 0.00718 0.01452
43 C 3 XZ 0.01283 0.02574
44 C 3 YZ 0.01057 0.01986
45 H 4 S 0.27038 0.26914
46 H 4 S 0.49172 0.42635
47 H 4 S 0.09604 0.17982
48 H 4 X 0.01401 0.02890
49 H 4 Y 0.00539 0.01452
50 H 4 Z 0.00559 0.01478
51 C 5 S 1.10488 1.04584
52 C 5 S 0.87930 0.90901
53 C 5 X 0.22432 0.21353
54 C 5 Y 0.19560 0.18974
55 C 5 Z 0.21131 0.20284
56 C 5 S 0.76120 0.40010
57 C 5 X 0.51375 0.48202
58 C 5 Y 0.45888 0.43783
59 C 5 Z 0.49083 0.46201
60 C 5 S 0.46219 0.25426
61 C 5 X 0.25358 0.32911
62 C 5 Y 0.33589 0.36463
63 C 5 Z 0.28324 0.34353
64 C 5 XX 0.01750 0.17012
65 C 5 YY -0.00084 0.13247
66 C 5 ZZ 0.00834 0.15210
67 C 5 XY 0.00592 0.01272
68 C 5 XZ 0.00826 0.01705
69 C 5 YZ 0.00720 0.01504
70 H 6 S 0.27002 0.26521
71 H 6 S 0.48577 0.42261
72 H 6 S 0.09498 0.18307
73 H 6 X 0.00574 0.01465
74 H 6 Y 0.00794 0.01846
75 H 6 Z 0.01202 0.02597
76 H 7 S 0.26938 0.26581
77 H 7 S 0.48251 0.42246
78 H 7 S 0.10049 0.18804
79 H 7 X 0.01393 0.02981
80 H 7 Y 0.00587 0.01504
81 H 7 Z 0.00588 0.01478
82 C 8 S 1.10488 1.04588
83 C 8 S 0.87930 0.90908
84 C 8 X 0.22888 0.21778
85 C 8 Y 0.18793 0.18343
86 C 8 Z 0.21443 0.20521
87 C 8 S 0.76121 0.40095
88 C 8 X 0.51437 0.48582
89 C 8 Y 0.44681 0.42741
90 C 8 Z 0.50230 0.46797
91 C 8 S 0.46228 0.25427
92 C 8 X 0.22038 0.30500
93 C 8 Y 0.35880 0.37791
94 C 8 Z 0.29360 0.35339
95 C 8 XX 0.01638 0.17078
96 C 8 YY -0.00452 0.12484
97 C 8 ZZ 0.00773 0.15108
98 C 8 XY 0.00665 0.01396
99 C 8 XZ 0.01476 0.03129
100 C 8 YZ 0.00540 0.01120
101 H 9 S 0.26938 0.26430
102 H 9 S 0.48250 0.42107
103 H 9 S 0.10050 0.18797
104 H 9 X 0.01022 0.02210
105 H 9 Y 0.00586 0.01537
106 H 9 Z 0.00961 0.02166
107 H 10 S 0.27002 0.26528
108 H 10 S 0.48576 0.42265
109 H 10 S 0.09498 0.18305
110 H 10 X 0.00522 0.01311
111 H 10 Y 0.00814 0.01913
112 H 10 Z 0.01233 0.02702
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.8992988
2 0.4130637 0.5536848
3 0.3855532 -0.0440729 4.8997019
4 -0.0440616 -0.0039119 0.4130862 0.5536732
5 -0.0740533 0.0055302 0.6384487 -0.0381632 4.8735184
6 0.0079660 -0.0003522 -0.0328684 -0.0106678 0.4065211
7 -0.0112158 0.0001760 -0.0415052 0.0078108 0.4129163
8 0.6384854 -0.0381668 -0.0739191 0.0055293 -0.0083340
9 -0.0415190 0.0078107 -0.0112201 0.0001764 0.0051245
10 -0.0328675 -0.0106643 0.0079666 -0.0003523 -0.0001529
6 7 8 9 10
6 0.5432426
7 -0.0370348 0.5403432
8 -0.0001542 0.0051285 4.8735076
9 -0.0002156 0.0016649 0.4129308 0.5403650
10 0.0000265 -0.0002156 0.4065300 -0.0370419 0.5432341
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.140650 -0.140650 6.070748 -0.070748
2 H 0.883097 0.116903 0.929661 0.070339
3 C 6.141171 -0.141171 6.066287 -0.066287
4 H 0.883119 0.116881 0.933501 0.066499
5 C 6.221356 -0.221356 6.133940 -0.133940
6 H 0.876463 0.123537 0.929972 0.070028
7 H 0.878068 0.121932 0.935930 0.064070
8 C 6.221537 -0.221537 6.137258 -0.137258
9 H 0.878076 0.121924 0.932458 0.067542
10 H 0.876463 0.123537 0.930245 0.069755
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.089 0.960 1 3 1.464 1.068 1 8 1.333 1.893
3 4 1.089 0.960 3 5 1.333 1.893 5 6 1.085 0.963
5 7 1.086 0.964 5 8 3.073 0.081 8 9 1.086 0.965
8 10 1.085 0.963
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.900 3.900 -0.000
2 H 0.970 0.970 -0.000
3 C 3.900 3.900 -0.000
4 H 0.970 0.970 -0.000
5 C 3.894 3.894 -0.000
6 H 0.967 0.967 -0.000
7 H 0.976 0.976 0.000
8 C 3.894 3.894 -0.000
9 H 0.976 0.976 0.000
10 H 0.967 0.967 -0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112318 -0.010077 0.025822 0.115688
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 289.7 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 292.2 SECONDS, CPU UTILIZATION IS 99.15%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -155.8262337109
-1.268644611E-05-1.945329594E-05 7.009556905E-06 1.627856288E-05 3.228542612E-06
6.822932706E-06 7.487790965E-06 1.133459019E-05-5.322160616E-06 1.393128853E-05
-3.733534462E-06-3.243382805E-06-2.728092791E-05 6.072177276E-06 3.467830449E-06
1.526126580E-05-4.712948821E-06-4.363538152E-06-7.619693440E-06 2.771479986E-06
1.357884086E-06-6.939368431E-06 1.296641915E-05-1.273884891E-05 2.555530385E-06
-5.221788857E-06 3.830953232E-06-9.880026747E-07-3.251641132E-06 3.178773103E-06
1.123178000E-01-1.007683032E-02 2.582203477E-02
......END OF GEOMETRY SEARCH......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 289.7 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 292.2 SECONDS, CPU UTILIZATION IS 99.15%
*********************************************************
THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT.
*********************************************************
---------------------------------
HESSIAN MATRIX CONTROL PARAMETERS
---------------------------------
METHOD=SEMINUM NVIB = 2 VIBSIZ= 0.01000
RDHESS= F PURIFY= F PRTIFC= F
VIBANL= F DECOMP= F PROJCT= F
SCLFAC= 1.00000 PRTSCN= F NPRT = 0
PULCOR= F NPUN = 0 REDOVB= T
THE VIB 0 GEOMETRY GRADIENT IS
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000012686 -0.000019453 0.000007010
2 H 0.000016279 0.000003229 0.000006823
3 C 0.000007488 0.000011335 -0.000005322
4 H 0.000013931 -0.000003734 -0.000003243
5 C -0.000027281 0.000006072 0.000003468
6 H 0.000015261 -0.000004713 -0.000004364
7 H -0.000007620 0.000002771 0.000001358
8 C -0.000006939 0.000012966 -0.000012739
9 H 0.000002556 -0.000005222 0.000003831
10 H -0.000000988 -0.000003252 0.000003179
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -155.8262337109
-1.268644611E-05-1.945329594E-05 7.009556905E-06 1.627856288E-05 3.228542612E-06
6.822932706E-06 7.487790965E-06 1.133459019E-05-5.322160616E-06 1.393128853E-05
-3.733534462E-06-3.243382805E-06-2.728092791E-05 6.072177276E-06 3.467830449E-06
1.526126580E-05-4.712948821E-06-4.363538152E-06-7.619693440E-06 2.771479986E-06
1.357884086E-06-6.939368431E-06 1.296641915E-05-1.273884891E-05 2.555530385E-06
-5.221788857E-06 3.830953232E-06-9.880026747E-07-3.251641132E-06 3.178773103E-06
1.123178000E-01-1.007683032E-02 2.582203477E-02
1 ATOM 1
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.803773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 289.7 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 292.2 SECONDS, CPU UTILIZATION IS 99.15%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 289.7 ( 4.8 MIN)
TOTAL WALL CLOCK TIME= 292.2 SECONDS, CPU UTILIZATION IS 99.15%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257144423 -155.8257144423 0.001451968 0.001927627 17702118 79814
2 1 0 -155.8257336380 -0.0000191957 0.001372100 0.000510458 16527930 127500
3 2 0 -155.8257336968 -0.0000000588 0.000692371 0.000659731 15959111 145655
4 3 0 -155.8257362707 -0.0000025739 0.000148049 0.000195962 15663852 156487
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261877126 -0.0004514420 0.000923564 0.001451023 17701900 79833
6 5 0 -155.8261947411 -0.0000070284 0.000455038 0.000344572 16455272 130010
7 6 0 -155.8261951141 -0.0000003731 0.000213385 0.000227335 15720121 151305
8 7 0 -155.8261954567 -0.0000003425 0.000025475 0.000031119 15290343 164343
9 8 0 -155.8261954627 -0.0000000060 0.000017748 0.000019817 14467940 191168
10 9 0 -155.8261954650 -0.0000000023 0.000002899 0.000005450 13510785 216930
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261954650 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9906137533
TOTAL ELECTRON NUMBER = 30.0000051886
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 297.9 ( 5.0 MIN)
TOTAL WALL CLOCK TIME= 300.4 SECONDS, CPU UTILIZATION IS 99.15%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 297.9 ( 5.0 MIN)
TOTAL WALL CLOCK TIME= 300.5 SECONDS, CPU UTILIZATION IS 99.15%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 300.2 ( 5.0 MIN)
TOTAL WALL CLOCK TIME= 302.8 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 300.6 ( 5.0 MIN)
TOTAL WALL CLOCK TIME= 303.1 SECONDS, CPU UTILIZATION IS 99.16%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.137818 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112717 -0.009793 0.029708 0.116977
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.007648950 0.001950657 0.000492773
2 H -0.001981447 0.000194935 -0.001375584
3 C -0.001107932 -0.000132353 0.000181673
4 H -0.000039809 -0.000180402 0.000244238
5 C 0.000136021 0.000078242 -0.000105297
6 H 0.000006155 0.000062430 -0.000002425
7 H -0.000012053 -0.000027983 -0.000025420
8 C -0.004456445 -0.001836959 0.000563407
9 H -0.000174520 -0.000102391 0.000049883
10 H -0.000018919 -0.000006177 -0.000023248
$VIB
IVIB= 1 IATOM= 1 ICOORD= 1 E= -155.8261954650
7.648949650E-03 1.950657401E-03 4.927731790E-04-1.981446801E-03 1.949351903E-04
-1.375584273E-03-1.107932160E-03-1.323533080E-04 1.816725749E-04-3.980866266E-05
-1.804022646E-04 2.442379719E-04 1.360206219E-04 7.824234136E-05-1.052971524E-04
6.154995265E-06 6.243025020E-05-2.425338890E-06-1.205345845E-05-2.798281675E-05
-2.542006409E-05-4.456445317E-03-1.836958783E-03 5.634074106E-04-1.745195625E-04
-1.023906162E-04 4.988332807E-05-1.891930567E-05-6.177394352E-06-2.324763651E-05
1.127168763E-01-9.793145485E-03 2.970803142E-02
1 ATOM 1
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.798112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 300.6 ( 5.0 MIN)
TOTAL WALL CLOCK TIME= 303.1 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 300.6 ( 5.0 MIN)
TOTAL WALL CLOCK TIME= 303.1 SECONDS, CPU UTILIZATION IS 99.16%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257502652 -155.8257502652 0.001069074 0.001508229 17704104 79753
2 1 0 -155.8257679735 -0.0000177083 0.000947297 0.000420779 16529369 128262
3 2 0 -155.8257682719 -0.0000002984 0.000471078 0.000460569 15897863 147693
4 3 0 -155.8257696329 -0.0000013610 0.000114698 0.000203479 15589077 157926
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262107665 -0.0004411336 0.000936132 0.001458362 17704044 79760
6 5 0 -155.8262177529 -0.0000069863 0.000441578 0.000336493 16458390 129982
7 6 0 -155.8262181242 -0.0000003713 0.000199426 0.000231240 15728213 151119
8 7 0 -155.8262184715 -0.0000003473 0.000026576 0.000038290 15302788 163985
9 8 0 -155.8262184780 -0.0000000066 0.000017202 0.000026882 14488840 190663
10 9 0 -155.8262184811 -0.0000000031 0.000002746 0.000005702 13649800 213245
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262184811 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9911338533
TOTAL ELECTRON NUMBER = 30.0000051618
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 308.8 ( 5.1 MIN)
TOTAL WALL CLOCK TIME= 311.4 SECONDS, CPU UTILIZATION IS 99.16%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 308.8 ( 5.1 MIN)
TOTAL WALL CLOCK TIME= 311.4 SECONDS, CPU UTILIZATION IS 99.16%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 311.1 ( 5.2 MIN)
TOTAL WALL CLOCK TIME= 313.7 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 311.5 ( 5.2 MIN)
TOTAL WALL CLOCK TIME= 314.1 SECONDS, CPU UTILIZATION IS 99.16%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.009788 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.115316 -0.011738 0.023322 0.118235
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.001980556 0.003067668 -0.001822605
2 H 0.000166014 -0.000432117 0.000237854
3 C -0.000218384 -0.001103225 0.000769234
4 H 0.000020134 0.000011045 -0.000017034
5 C -0.000009795 -0.000101909 0.000268932
6 H 0.000055065 0.000069801 0.000055727
7 H -0.000044562 -0.000052962 -0.000046092
8 C -0.001803941 -0.001497011 0.000513953
9 H 0.000007183 0.000072970 0.000027721
10 H -0.000152271 -0.000034260 0.000012310
$VIB
IVIB= 1 IATOM= 1 ICOORD= 2 E= -155.8262184811
1.980556313E-03 3.067668207E-03-1.822604521E-03 1.660144421E-04-4.321170417E-04
2.378537824E-04-2.183838538E-04-1.103225065E-03 7.692336499E-04 2.013402226E-05
1.104507123E-05-1.703395134E-05-9.795048865E-06-1.019088050E-04 2.689324111E-04
5.506495274E-05 6.980113655E-05 5.572674508E-05-4.456153478E-05-5.296240008E-05
-4.609227905E-05-1.803941100E-03-1.497011030E-03 5.139525033E-04 7.182526572E-06
7.297036222E-05 2.772148039E-05-1.522707190E-04-3.426043473E-05 1.231017894E-05
1.153162057E-01-1.173771238E-02 2.332235990E-02
1 ATOM 1
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.410575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 311.5 ( 5.2 MIN)
TOTAL WALL CLOCK TIME= 314.1 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 311.5 ( 5.2 MIN)
TOTAL WALL CLOCK TIME= 314.1 SECONDS, CPU UTILIZATION IS 99.16%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256456148 -155.8256456148 0.001149331 0.001910990 17700470 79845
2 1 0 -155.8256653129 -0.0000196982 0.000898529 0.000402598 16551909 126945
3 2 0 -155.8256652309 0.0000000820 0.000477105 0.000415125 15855593 148428
4 3 0 -155.8256664070 -0.0000011762 0.000114055 0.000176708 15537640 158833
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262006734 -0.0005342663 0.000817049 0.001452497 17700244 79849
6 5 0 -155.8262075179 -0.0000068445 0.000501846 0.000353430 16450259 130146
7 6 0 -155.8262078649 -0.0000003470 0.000256705 0.000234964 15702964 151818
8 7 0 -155.8262082359 -0.0000003710 0.000044461 0.000077242 15250000 165389
9 8 0 -155.8262082548 -0.0000000189 0.000016876 0.000039222 14621869 188156
10 9 0 -155.8262082600 -0.0000000052 0.000001751 0.000002064 13962896 202431
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262082600 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9914158974
TOTAL ELECTRON NUMBER = 30.0000055415
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 319.7 ( 5.3 MIN)
TOTAL WALL CLOCK TIME= 322.4 SECONDS, CPU UTILIZATION IS 99.16%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 319.7 ( 5.3 MIN)
TOTAL WALL CLOCK TIME= 322.4 SECONDS, CPU UTILIZATION IS 99.16%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 322.0 ( 5.4 MIN)
TOTAL WALL CLOCK TIME= 324.7 SECONDS, CPU UTILIZATION IS 99.16%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 322.3 ( 5.4 MIN)
TOTAL WALL CLOCK TIME= 325.0 SECONDS, CPU UTILIZATION IS 99.17%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.033446 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114162 -0.014006 0.029302 0.118692
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000468084 -0.001820827 0.005077471
2 H -0.001347244 0.000229630 -0.001828643
3 C 0.000386169 0.000760653 -0.001975332
4 H 0.000019539 0.000067772 -0.000034771
5 C -0.000085082 0.000198696 -0.000215076
6 H 0.000020564 0.000048122 0.000030391
7 H 0.000000105 -0.000024131 -0.000006908
8 C 0.000493019 0.000523232 -0.001108004
9 H -0.000202671 -0.000123274 0.000061755
10 H 0.000247516 0.000140128 -0.000000883
$VIB
IVIB= 1 IATOM= 1 ICOORD= 3 E= -155.8262082600
4.680838049E-04-1.820827317E-03 5.077471330E-03-1.347243893E-03 2.296299923E-04
-1.828643313E-03 3.861687159E-04 7.606527549E-04-1.975332104E-03 1.953893813E-05
6.777157206E-05-3.477129475E-05-8.508189882E-05 1.986958789E-04-2.150757041E-04
2.056429463E-05 4.812150738E-05 3.039070104E-05 1.052044028E-07-2.413100610E-05
-6.908046146E-06 4.930191838E-04 5.232318515E-04-1.108004148E-03-2.026707951E-04
-1.232737138E-04 6.175540340E-05 2.475164453E-04 1.401284797E-04-8.828237949E-07
1.141623127E-01-1.400643106E-02 2.930239043E-02
1 ATOM 2
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.299185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 322.3 ( 5.4 MIN)
TOTAL WALL CLOCK TIME= 325.0 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 322.4 ( 5.4 MIN)
TOTAL WALL CLOCK TIME= 325.1 SECONDS, CPU UTILIZATION IS 99.16%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257238611 -155.8257238611 0.001150260 0.001428954 17701488 79845
2 1 0 -155.8257339958 -0.0000101347 0.000803195 0.000383172 16479181 128989
3 2 0 -155.8257344219 -0.0000004261 0.000391706 0.000318669 15829991 148318
4 3 0 -155.8257351610 -0.0000007391 0.000094896 0.000147605 15501662 159594
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262154558 -0.0004802948 0.000865996 0.001447502 17701496 79845
6 5 0 -155.8262223367 -0.0000068809 0.000523095 0.000352058 16452106 130170
7 6 0 -155.8262226818 -0.0000003451 0.000270945 0.000236721 15712029 151706
8 7 0 -155.8262230585 -0.0000003768 0.000041668 0.000075532 15264430 165329
9 8 0 -155.8262230771 -0.0000000186 0.000018237 0.000038910 14625009 188246
10 9 0 -155.8262230823 -0.0000000052 0.000002412 0.000002148 13960270 202541
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262230823 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9903916740
TOTAL ELECTRON NUMBER = 30.0000053865
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 330.6 ( 5.5 MIN)
TOTAL WALL CLOCK TIME= 333.3 SECONDS, CPU UTILIZATION IS 99.17%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 330.6 ( 5.5 MIN)
TOTAL WALL CLOCK TIME= 333.3 SECONDS, CPU UTILIZATION IS 99.17%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 332.9 ( 5.5 MIN)
TOTAL WALL CLOCK TIME= 335.6 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 333.2 ( 5.6 MIN)
TOTAL WALL CLOCK TIME= 336.0 SECONDS, CPU UTILIZATION IS 99.17%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135784 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111517 -0.010516 0.023565 0.114464
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.001981074 0.000123172 -0.001314343
2 H 0.002105112 -0.000105857 0.001472750
3 C 0.000076716 0.000000908 0.000051390
4 H 0.000020802 0.000002886 -0.000007884
5 C -0.000022997 -0.000010586 0.000013417
6 H 0.000016431 -0.000008951 -0.000004374
7 H -0.000006945 0.000000559 0.000001551
8 C -0.000189078 0.000035440 -0.000234738
9 H -0.000021310 -0.000054496 0.000006107
10 H 0.000002343 0.000016925 0.000016124
$VIB
IVIB= 1 IATOM= 2 ICOORD= 1 E= -155.8262230823
-1.981073763E-03 1.231718831E-04-1.314342677E-03 2.105112192E-03-1.058568334E-04
1.472749919E-03 7.671580796E-05 9.075712775E-07 5.139034942E-05 2.080155982E-05
2.886236852E-06-7.884465708E-06-2.299717251E-05-1.058625704E-05 1.341734853E-05
1.643099948E-05-8.950703170E-06-4.374027529E-06-6.944835332E-06 5.587187247E-07
1.551438058E-06-1.890779725E-04 3.543961856E-05-2.347379290E-04-2.131006646E-05
-5.449563157E-05 6.106532909E-06 2.343250773E-06 1.692539673E-05 1.612351207E-05
1.115174882E-01-1.051647206E-02 2.356509877E-02
1 ATOM 2
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.985597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 333.2 ( 5.6 MIN)
TOTAL WALL CLOCK TIME= 336.0 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 333.2 ( 5.6 MIN)
TOTAL WALL CLOCK TIME= 336.0 SECONDS, CPU UTILIZATION IS 99.17%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257235665 -155.8257235665 0.000826467 0.001470344 17703174 79787
2 1 0 -155.8257321650 -0.0000085986 0.000450786 0.000318449 16471830 129462
3 2 0 -155.8257325022 -0.0000003372 0.000244833 0.000231134 15712990 151689
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262242169 -0.0004917147 0.000864115 0.001445915 17703208 79792
5 4 0 -155.8262310254 -0.0000068085 0.000575679 0.000367822 16453170 130095
6 5 0 -155.8262313276 -0.0000003022 0.000309152 0.000256059 15716438 151607
7 6 0 -155.8262317616 -0.0000004340 0.000057851 0.000092261 15295131 164900
8 7 0 -155.8262317943 -0.0000000327 0.000017609 0.000034575 14683952 185307
9 8 0 -155.8262317989 -0.0000000047 0.000003848 0.000003321 13974191 201945
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262317989 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9915885411
TOTAL ELECTRON NUMBER = 30.0000052940
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.01 TOTAL CPU TIME= 341.2 ( 5.7 MIN)
TOTAL WALL CLOCK TIME= 344.1 SECONDS, CPU UTILIZATION IS 99.17%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 341.2 ( 5.7 MIN)
TOTAL WALL CLOCK TIME= 344.1 SECONDS, CPU UTILIZATION IS 99.17%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 343.5 ( 5.7 MIN)
TOTAL WALL CLOCK TIME= 346.4 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 343.9 ( 5.7 MIN)
TOTAL WALL CLOCK TIME= 346.8 SECONDS, CPU UTILIZATION IS 99.17%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.011822 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112179 -0.007208 0.027056 0.115620
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000171868 -0.000452329 0.000225836
2 H -0.000090445 0.000379018 -0.000296767
3 C 0.000132724 0.000000195 0.000134301
4 H 0.000007116 -0.000004452 -0.000006771
5 C -0.000051126 0.000012518 0.000022436
6 H 0.000015270 -0.000017781 -0.000004851
7 H -0.000005972 0.000009139 0.000003152
8 C -0.000150239 0.000063152 -0.000096970
9 H -0.000053937 0.000068078 0.000046853
10 H 0.000024739 -0.000057537 -0.000027219
$VIB
IVIB= 1 IATOM= 2 ICOORD= 2 E= -155.8262317989
1.718681397E-04-4.523285768E-04 2.258356721E-04-9.044477109E-05 3.790176379E-04
-2.967666839E-04 1.327244712E-04 1.948820423E-07 1.343010201E-04 7.116207954E-06
-4.451737589E-06-6.770812026E-06-5.112590795E-05 1.251765697E-05 2.243578915E-05
1.527028142E-05-1.778117725E-05-4.850814860E-06-5.971760059E-06 9.138627871E-06
3.151647572E-06-1.502385466E-04 6.315174048E-05-9.696968298E-05-5.393745744E-05
6.807780108E-05 4.685288872E-05 2.473934282E-05-5.753685460E-05-2.721902392E-05
1.121790151E-01-7.207902451E-03 2.705571267E-02
1 ATOM 2
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.812099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 343.9 ( 5.7 MIN)
TOTAL WALL CLOCK TIME= 346.8 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 343.9 ( 5.7 MIN)
TOTAL WALL CLOCK TIME= 346.8 SECONDS, CPU UTILIZATION IS 99.17%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257340390 -155.8257340390 0.001164626 0.001418484 17701310 79857
2 1 0 -155.8257441898 -0.0000101507 0.000758313 0.000378862 16480455 128929
3 2 0 -155.8257446419 -0.0000004521 0.000376761 0.000286351 15824232 148508
4 3 0 -155.8257453033 -0.0000006614 0.000087630 0.000144581 15481393 160077
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262166132 -0.0004713098 0.000863623 0.001446589 17701381 79856
6 5 0 -155.8262234976 -0.0000068844 0.000528617 0.000355350 16451824 130160
7 6 0 -155.8262238384 -0.0000003408 0.000275783 0.000238046 15711552 151721
8 7 0 -155.8262242216 -0.0000003832 0.000044357 0.000079042 15266224 165316
9 8 0 -155.8262242424 -0.0000000208 0.000018336 0.000038683 14635450 187793
10 9 0 -155.8262242476 -0.0000000052 0.000002524 0.000002146 13963784 202343
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262242476 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9904540374
TOTAL ELECTRON NUMBER = 30.0000052600
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 352.1 ( 5.9 MIN)
TOTAL WALL CLOCK TIME= 355.0 SECONDS, CPU UTILIZATION IS 99.17%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 352.1 ( 5.9 MIN)
TOTAL WALL CLOCK TIME= 355.0 SECONDS, CPU UTILIZATION IS 99.17%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 354.4 ( 5.9 MIN)
TOTAL WALL CLOCK TIME= 357.4 SECONDS, CPU UTILIZATION IS 99.17%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 354.8 ( 5.9 MIN)
TOTAL WALL CLOCK TIME= 357.7 SECONDS, CPU UTILIZATION IS 99.18%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031412 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110191 -0.008363 0.025127 0.113328
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.001352878 0.000204834 -0.001807717
2 H 0.001484288 -0.000301103 0.001881665
3 C -0.000193386 0.000035981 -0.000134455
4 H 0.000017919 -0.000004949 0.000004167
5 C -0.000001978 0.000024592 -0.000032781
6 H 0.000009782 0.000008563 -0.000003768
7 H -0.000009343 -0.000000431 0.000001247
8 C 0.000032426 0.000026746 0.000059888
9 H 0.000000380 0.000043752 0.000033901
10 H 0.000012791 -0.000037986 -0.000002147
$VIB
IVIB= 1 IATOM= 2 ICOORD= 3 E= -155.8262242476
-1.352878486E-03 2.048337784E-04-1.807717498E-03 1.484287946E-03-3.011026616E-04
1.881664841E-03-1.933864694E-04 3.598072629E-05-1.344545881E-04 1.791874222E-05
-4.949010885E-06 4.166853996E-06-1.978092569E-06 2.459206490E-05-3.278110340E-05
9.781737113E-06 8.563446515E-06-3.767622977E-06-9.343329615E-06-4.305843569E-07
1.247045989E-06 3.242643302E-05 2.674617589E-05 5.988839669E-05 3.803741766E-07
4.375209446E-05 3.390085398E-05 1.279114534E-05-3.798602959E-05-2.147179809E-06
1.101907276E-01-8.363378233E-03 2.512747311E-02
1 ATOM 3
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.456062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 354.8 ( 5.9 MIN)
TOTAL WALL CLOCK TIME= 357.7 SECONDS, CPU UTILIZATION IS 99.18%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 354.8 ( 5.9 MIN)
TOTAL WALL CLOCK TIME= 357.8 SECONDS, CPU UTILIZATION IS 99.18%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256923140 -155.8256923140 0.001074342 0.001504989 17700363 79857
2 1 0 -155.8257113192 -0.0000190053 0.001065346 0.000517893 16534061 127032
3 2 0 -155.8257114045 -0.0000000853 0.000573853 0.000564345 15907354 146412
4 3 0 -155.8257130178 -0.0000016132 0.000101433 0.000169368 15585825 158333
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261903788 -0.0004773611 0.000890291 0.001471822 17700278 79864
6 5 0 -155.8261973267 -0.0000069479 0.000469256 0.000355708 16452665 130100
7 6 0 -155.8261977019 -0.0000003753 0.000226230 0.000235622 15717002 151371
8 7 0 -155.8261980474 -0.0000003455 0.000027889 0.000040433 15282998 164557
9 8 0 -155.8261980539 -0.0000000064 0.000018544 0.000026581 14476198 191272
10 9 0 -155.8261980562 -0.0000000023 0.000002575 0.000003949 13552758 215396
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261980562 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9907424843
TOTAL ELECTRON NUMBER = 30.0000055010
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.18 TOTAL CPU TIME= 363.0 ( 6.0 MIN)
TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 99.17%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 363.0 ( 6.0 MIN)
TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 99.18%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 365.3 ( 6.1 MIN)
TOTAL WALL CLOCK TIME= 368.3 SECONDS, CPU UTILIZATION IS 99.18%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 365.6 ( 6.1 MIN)
TOTAL WALL CLOCK TIME= 368.7 SECONDS, CPU UTILIZATION IS 99.18%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.137818 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.115395 -0.009294 0.021379 0.117726
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.001131129 -0.000242064 0.000395697
2 H 0.000087077 0.000127948 -0.000194205
3 C 0.007137099 -0.001665705 0.000218841
4 H -0.003063574 0.000142487 0.000806749
5 C -0.002901524 0.001741816 -0.001397286
6 H 0.000096513 -0.000086610 0.000068680
7 H -0.000172993 0.000189328 -0.000155790
8 C -0.000034196 -0.000160642 0.000243434
9 H 0.000003740 0.000023886 0.000024221
10 H -0.000021014 -0.000070443 -0.000010341
$VIB
IVIB= 1 IATOM= 3 ICOORD= 1 E= -155.8261980562
-1.131128563E-03-2.420639293E-04 3.956969097E-04 8.707689489E-05 1.279475730E-04
-1.942045726E-04 7.137098995E-03-1.665704724E-03 2.188412090E-04-3.063573900E-03
1.424870159E-04 8.067492042E-04-2.901523906E-03 1.741816106E-03-1.397285760E-03
9.651283148E-05-8.661045814E-05 6.867962113E-05-1.729926368E-04 1.893281087E-04
-1.557902096E-04-3.419555927E-05-1.606418876E-04 2.434336618E-04 3.739953167E-06
2.388555638E-05 2.422117629E-05-2.101411049E-05-7.044336088E-05-1.034123997E-05
1.153947916E-01-9.293873118E-03 2.137893490E-02
1 ATOM 3
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.619240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 365.7 ( 6.1 MIN)
TOTAL WALL CLOCK TIME= 368.7 SECONDS, CPU UTILIZATION IS 99.18%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 365.7 ( 6.1 MIN)
TOTAL WALL CLOCK TIME= 368.7 SECONDS, CPU UTILIZATION IS 99.18%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256668275 -155.8256668275 0.001151118 0.001520974 17701063 79827
2 1 0 -155.8256860294 -0.0000192019 0.000750506 0.000344820 16526371 127741
3 2 0 -155.8256858588 0.0000001707 0.000373323 0.000488428 15890434 148741
4 3 0 -155.8256871544 -0.0000012956 0.000093871 0.000184847 15609233 157147
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262072239 -0.0005200696 0.000890128 0.001443259 17700964 79842
6 5 0 -155.8262140997 -0.0000068758 0.000528926 0.000348007 16453044 130028
7 6 0 -155.8262144500 -0.0000003503 0.000274226 0.000237195 15714495 151648
8 7 0 -155.8262148234 -0.0000003733 0.000038917 0.000069942 15260601 165315
9 8 0 -155.8262148396 -0.0000000162 0.000018674 0.000038308 14602052 188761
10 9 0 -155.8262148446 -0.0000000051 0.000002759 0.000002259 13940682 203073
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262148446 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9919184825
TOTAL ELECTRON NUMBER = 30.0000055576
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 373.9 ( 6.2 MIN)
TOTAL WALL CLOCK TIME= 377.0 SECONDS, CPU UTILIZATION IS 99.18%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 373.9 ( 6.2 MIN)
TOTAL WALL CLOCK TIME= 377.0 SECONDS, CPU UTILIZATION IS 99.18%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 376.2 ( 6.3 MIN)
TOTAL WALL CLOCK TIME= 379.3 SECONDS, CPU UTILIZATION IS 99.18%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 376.5 ( 6.3 MIN)
TOTAL WALL CLOCK TIME= 379.6 SECONDS, CPU UTILIZATION IS 99.18%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.009788 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110036 -0.011271 0.022872 0.112952
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000155867 -0.001131753 0.000763293
2 H 0.000005575 -0.000008220 0.000031536
3 C -0.001714044 0.003762508 -0.002676035
4 H 0.000200287 -0.000430066 0.000016765
5 C 0.001667871 -0.002154804 0.001562353
6 H 0.000136229 -0.000052929 0.000062625
7 H 0.000017711 0.000053538 0.000048089
8 C -0.000159428 -0.000056212 0.000175465
9 H 0.000047882 -0.000073417 -0.000028468
10 H -0.000046217 0.000091357 0.000044377
$VIB
IVIB= 1 IATOM= 3 ICOORD= 2 E= -155.8262148446
-1.558673233E-04-1.131753169E-03 7.632932742E-04 5.574854422E-06-8.219810481E-06
3.153585660E-05-1.714043696E-03 3.762507692E-03-2.676034674E-03 2.002874637E-04
-4.300662752E-04 1.676545733E-05 1.667871355E-03-2.154804499E-03 1.562352551E-03
1.362290478E-04-5.292865954E-05 6.262517384E-05 1.771142254E-05 5.353810837E-05
4.808861223E-05-1.594281208E-04-5.621244485E-05 1.754646414E-04 4.788206258E-05
-7.341748078E-05-2.846821001E-05-4.621706629E-05 9.135653898E-05 4.437731725E-05
1.100359080E-01-1.127094514E-02 2.287214476E-02
1 ATOM 3
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.874553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 376.5 ( 6.3 MIN)
TOTAL WALL CLOCK TIME= 379.6 SECONDS, CPU UTILIZATION IS 99.18%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 376.6 ( 6.3 MIN)
TOTAL WALL CLOCK TIME= 379.7 SECONDS, CPU UTILIZATION IS 99.18%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257441171 -155.8257441171 0.001102425 0.001585668 17704088 79758
2 1 0 -155.8257627284 -0.0000186113 0.000983253 0.000409362 16536167 127449
3 2 0 -155.8257629577 -0.0000002293 0.000445093 0.000569980 15942575 146684
4 3 0 -155.8257647696 -0.0000018119 0.000131638 0.000247053 15639866 156239
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262008145 -0.0004360449 0.000873731 0.001472807 17704024 79767
6 5 0 -155.8262078086 -0.0000069941 0.000429959 0.000354431 16457780 130005
7 6 0 -155.8262081801 -0.0000003715 0.000196154 0.000232070 15726933 151184
8 7 0 -155.8262085211 -0.0000003410 0.000028397 0.000033596 15293860 164165
9 8 0 -155.8262085272 -0.0000000061 0.000017232 0.000024152 14464558 191205
10 9 0 -155.8262085298 -0.0000000027 0.000002125 0.000005738 13590837 215134
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262085298 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9911440786
TOTAL ELECTRON NUMBER = 30.0000052719
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 384.8 ( 6.4 MIN)
TOTAL WALL CLOCK TIME= 387.9 SECONDS, CPU UTILIZATION IS 99.19%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 384.8 ( 6.4 MIN)
TOTAL WALL CLOCK TIME= 387.9 SECONDS, CPU UTILIZATION IS 99.19%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 387.1 ( 6.5 MIN)
TOTAL WALL CLOCK TIME= 390.2 SECONDS, CPU UTILIZATION IS 99.19%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 387.4 ( 6.5 MIN)
TOTAL WALL CLOCK TIME= 390.6 SECONDS, CPU UTILIZATION IS 99.19%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.033446 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.109704 -0.013424 0.026193 0.113584
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000183766 0.000763424 -0.002005612
2 H 0.000073835 0.000143294 -0.000123216
3 C 0.000247299 -0.002659497 0.005049701
4 H 0.000786575 -0.000001808 -0.000793165
5 C -0.001348130 0.001541439 -0.002064710
6 H -0.000166225 0.000158173 -0.000089105
7 H 0.000063288 -0.000073706 0.000075588
8 C 0.000186879 0.000124510 -0.000081046
9 H -0.000007025 -0.000016556 0.000002604
10 H -0.000020260 0.000020726 0.000028960
$VIB
IVIB= 1 IATOM= 3 ICOORD= 3 E= -155.8262085298
1.837655255E-04 7.634235516E-04-2.005611855E-03 7.383474584E-05 1.432939033E-04
-1.232158621E-04 2.472993896E-04-2.659497016E-03 5.049700993E-03 7.865747715E-04
-1.807746453E-06-7.931646082E-04-1.348129986E-03 1.541439305E-03-2.064709649E-03
-1.662250144E-04 1.581732152E-04-8.910547619E-05 6.328762702E-05-7.370559294E-05
7.558812545E-05 1.868785163E-04 1.245096254E-04-8.104566461E-05-7.025298372E-06
-1.655568866E-05 2.603933592E-06-2.026027691E-05 2.072644399E-05 2.896006316E-05
1.097040489E-01-1.342400484E-02 2.619306882E-02
1 ATOM 4
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.419625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 387.4 ( 6.5 MIN)
TOTAL WALL CLOCK TIME= 390.6 SECONDS, CPU UTILIZATION IS 99.19%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 387.4 ( 6.5 MIN)
TOTAL WALL CLOCK TIME= 390.6 SECONDS, CPU UTILIZATION IS 99.19%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257204301 -155.8257204301 0.001108500 0.001447567 17701200 79865
2 1 0 -155.8257315140 -0.0000110839 0.000918591 0.000485717 16478242 128892
3 2 0 -155.8257318682 -0.0000003543 0.000435370 0.000432985 15868647 147308
4 3 0 -155.8257329454 -0.0000010771 0.000122814 0.000159380 15548861 158262
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262099143 -0.0004769689 0.000828557 0.001452548 17701172 79875
6 5 0 -155.8262167983 -0.0000068841 0.000503030 0.000354371 16450792 130174
7 6 0 -155.8262171503 -0.0000003520 0.000258106 0.000236279 15708158 151749
8 7 0 -155.8262175214 -0.0000003711 0.000042038 0.000073231 15254779 165321
9 8 0 -155.8262175380 -0.0000000166 0.000017182 0.000039309 14610744 188661
10 9 0 -155.8262175432 -0.0000000052 0.000001857 0.000002119 13955016 202730
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262175432 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9900587683
TOTAL ELECTRON NUMBER = 30.0000053038
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 395.6 ( 6.6 MIN)
TOTAL WALL CLOCK TIME= 398.9 SECONDS, CPU UTILIZATION IS 99.19%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 395.7 ( 6.6 MIN)
TOTAL WALL CLOCK TIME= 398.9 SECONDS, CPU UTILIZATION IS 99.19%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 398.0 ( 6.6 MIN)
TOTAL WALL CLOCK TIME= 401.2 SECONDS, CPU UTILIZATION IS 99.19%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 398.3 ( 6.6 MIN)
TOTAL WALL CLOCK TIME= 401.6 SECONDS, CPU UTILIZATION IS 99.19%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135784 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.109815 -0.009617 0.027405 0.113591
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000067301 -0.000013805 0.000012767
2 H 0.000023016 -0.000003646 0.000010748
3 C -0.002978249 0.000188503 0.000749830
4 H 0.003204595 -0.000216459 -0.000845522
5 C -0.000202489 0.000014988 0.000086387
6 H 0.000023429 -0.000017825 -0.000015234
7 H -0.000009344 0.000038577 -0.000009995
8 C 0.000006630 0.000017877 0.000004776
9 H 0.000002556 -0.000000826 0.000003741
10 H -0.000002843 -0.000007384 0.000002500
$VIB
IVIB= 1 IATOM= 4 ICOORD= 1 E= -155.8262175432
-6.730138945E-05-1.380518043E-05 1.276699458E-05 2.301614862E-05-3.645661230E-06
1.074844445E-05-2.978248649E-03 1.885027860E-04 7.498304082E-04 3.204594951E-03
-2.164586136E-04-8.455216493E-04-2.024892237E-04 1.498757226E-05 8.638676094E-05
2.342881107E-05-1.782499439E-05-1.523359714E-05-9.344097682E-06 3.857705176E-05
-9.994816027E-06 6.630135613E-06 1.787679811E-05 4.776122249E-06 2.556149517E-06
-8.257193327E-07 3.741149889E-06-2.842836299E-06-7.384039178E-06 2.500182132E-06
1.098150254E-01-9.616597023E-03 2.740469905E-02
1 ATOM 4
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.499515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 398.3 ( 6.6 MIN)
TOTAL WALL CLOCK TIME= 401.6 SECONDS, CPU UTILIZATION IS 99.19%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 398.3 ( 6.6 MIN)
TOTAL WALL CLOCK TIME= 401.6 SECONDS, CPU UTILIZATION IS 99.19%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257329165 -155.8257329165 0.000838937 0.001460873 17702049 79818
2 1 0 -155.8257411505 -0.0000082340 0.000456649 0.000320659 16469183 129451
3 2 0 -155.8257414911 -0.0000003406 0.000235758 0.000223759 15709593 151802
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262242360 -0.0004827449 0.000850215 0.001446650 17702072 79824
5 4 0 -155.8262310463 -0.0000068103 0.000555653 0.000359439 16452446 130109
6 5 0 -155.8262313417 -0.0000002954 0.000291246 0.000245053 15713546 151711
7 6 0 -155.8262317813 -0.0000004395 0.000057320 0.000105269 15298973 164717
8 7 0 -155.8262318174 -0.0000000361 0.000017268 0.000035784 14716388 184782
9 8 0 -155.8262318221 -0.0000000047 0.000002545 0.000002112 13979477 201709
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262318221 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9915429048
TOTAL ELECTRON NUMBER = 30.0000053210
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 406.3 ( 6.8 MIN)
TOTAL WALL CLOCK TIME= 409.6 SECONDS, CPU UTILIZATION IS 99.19%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 406.3 ( 6.8 MIN)
TOTAL WALL CLOCK TIME= 409.6 SECONDS, CPU UTILIZATION IS 99.19%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 408.6 ( 6.8 MIN)
TOTAL WALL CLOCK TIME= 412.0 SECONDS, CPU UTILIZATION IS 99.19%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 409.0 ( 6.8 MIN)
TOTAL WALL CLOCK TIME= 412.3 SECONDS, CPU UTILIZATION IS 99.19%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.011822 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112739 -0.007333 0.026834 0.116120
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000189135 -0.000005071 0.000078626
2 H 0.000023114 0.000002468 0.000005723
3 C 0.000142544 -0.000411319 -0.000001347
4 H -0.000196512 0.000381914 -0.000105109
5 C 0.000183815 0.000026236 -0.000025707
6 H -0.000004639 -0.000052135 -0.000042738
7 H 0.000037663 0.000059080 0.000069210
8 C 0.000004699 0.000014178 0.000014069
9 H 0.000001388 0.000000751 0.000004967
10 H -0.000002936 -0.000016102 0.000002306
$VIB
IVIB= 1 IATOM= 4 ICOORD= 2 E= -155.8262318221
-1.891350558E-04-5.070634283E-06 7.862555681E-05 2.311362052E-05 2.468064451E-06
5.722561568E-06 1.425440293E-04-4.113188433E-04-1.346597021E-06-1.965123111E-04
3.819136611E-04-1.051090790E-04 1.838146146E-04 2.623554933E-05-2.570697354E-05
-4.639401735E-06-5.213477813E-05-4.273812617E-05 3.766309279E-05 5.907977083E-05
6.921001981E-05 4.699329696E-06 1.417784509E-05 1.406903492E-05 1.387601105E-06
7.513311122E-07 4.967164855E-06-2.935519333E-06-1.610196614E-05 2.306437770E-06
1.127387360E-01-7.332844175E-03 2.683391157E-02
1 ATOM 4
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.479324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 409.0 ( 6.8 MIN)
TOTAL WALL CLOCK TIME= 412.3 SECONDS, CPU UTILIZATION IS 99.19%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 409.0 ( 6.8 MIN)
TOTAL WALL CLOCK TIME= 412.3 SECONDS, CPU UTILIZATION IS 99.19%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257332380 -155.8257332380 0.000916026 0.001465940 17703001 79783
2 1 0 -155.8257414848 -0.0000082468 0.000481318 0.000293935 16467004 129457
3 2 0 -155.8257417185 -0.0000002337 0.000242886 0.000233254 15713032 151839
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262224899 -0.0004807714 0.000843387 0.001431291 17703195 79781
5 4 0 -155.8262292252 -0.0000067353 0.000563951 0.000337762 16454304 130088
6 5 0 -155.8262293715 -0.0000001462 0.000284918 0.000319914 15719916 151828
7 6 0 -155.8262299711 -0.0000005996 0.000071066 0.000135719 15377647 163371
8 7 0 -155.8262300313 -0.0000000602 0.000015571 0.000028328 14816000 181111
9 8 0 -155.8262300348 -0.0000000036 0.000001477 0.000001814 13970314 202001
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262300348 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9918927323
TOTAL ELECTRON NUMBER = 30.0000053399
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 417.0 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 420.4 SECONDS, CPU UTILIZATION IS 99.20%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 417.0 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 420.4 SECONDS, CPU UTILIZATION IS 99.20%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 419.3 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 422.7 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 419.7 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 423.1 SECONDS, CPU UTILIZATION IS 99.20%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031412 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113846 -0.008532 0.026979 0.117309
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000235100 -0.000032828 -0.000025032
2 H 0.000011811 -0.000000408 0.000014531
3 C 0.000797227 0.000034115 -0.000788407
4 H -0.000845047 -0.000104096 0.000737046
5 C -0.000193591 0.000035219 0.000099370
6 H 0.000002890 -0.000045219 -0.000021336
7 H -0.000013044 0.000072422 0.000026102
8 C -0.000005058 0.000038941 -0.000053370
9 H 0.000003916 -0.000007127 0.000004441
10 H 0.000005795 0.000008982 0.000006655
$VIB
IVIB= 1 IATOM= 4 ICOORD= 3 E= -155.8262300348
2.350996450E-04-3.282825093E-05-2.503191460E-05 1.181112803E-05-4.083922967E-07
1.453093296E-05 7.972273996E-04 3.411494051E-05-7.884072900E-04-8.450470304E-04
-1.040959070E-04 7.370461290E-04-1.935907919E-04 3.521883995E-05 9.937025048E-05
2.890396288E-06-4.521908792E-05-2.133575036E-05-1.304388549E-05 7.242160689E-05
2.610200219E-05-5.057904593E-06 3.894062734E-05-5.337045741E-05 3.916427003E-06
-7.126766171E-06 4.440880094E-06 5.794616496E-06 8.982389592E-06 6.655217586E-06
1.138456254E-01-8.532273767E-03 2.697918310E-02
1 ATOM 5
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.133450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 419.7 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 423.1 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 419.7 ( 7.0 MIN)
TOTAL WALL CLOCK TIME= 423.1 SECONDS, CPU UTILIZATION IS 99.20%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256616308 -155.8256616308 0.000995180 0.001523423 17702257 79815
2 1 0 -155.8256808253 -0.0000191945 0.000470629 0.000324423 16525815 127381
3 2 0 -155.8256809381 -0.0000001128 0.000304001 0.000388145 15824737 150149
4 3 0 -155.8256817956 -0.0000008575 0.000083863 0.000148468 15486420 161137
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261924266 -0.0005106309 0.000946623 0.001462686 17702143 79825
6 5 0 -155.8261992309 -0.0000068044 0.000438937 0.000340644 16452727 130091
7 6 0 -155.8261995929 -0.0000003620 0.000192933 0.000230366 15732086 151017
8 7 0 -155.8261999494 -0.0000003564 0.000036908 0.000055729 15318759 163696
9 8 0 -155.8261999601 -0.0000000107 0.000018451 0.000031609 14530098 189292
10 9 0 -155.8261999642 -0.0000000041 0.000002395 0.000004880 13782542 209504
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261999642 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9921315299
TOTAL ELECTRON NUMBER = 30.0000052312
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 427.9 ( 7.1 MIN)
TOTAL WALL CLOCK TIME= 431.4 SECONDS, CPU UTILIZATION IS 99.20%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 427.9 ( 7.1 MIN)
TOTAL WALL CLOCK TIME= 431.4 SECONDS, CPU UTILIZATION IS 99.20%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 430.2 ( 7.2 MIN)
TOTAL WALL CLOCK TIME= 433.7 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 430.6 ( 7.2 MIN)
TOTAL WALL CLOCK TIME= 434.0 SECONDS, CPU UTILIZATION IS 99.20%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.137818 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112261 -0.011309 0.023081 0.115166
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000150364 -0.000002616 -0.000051065
2 H 0.000020862 -0.000020744 0.000032638
3 C -0.002886300 0.001709282 -0.001360322
4 H -0.000161852 0.000208133 -0.000169243
5 C 0.006761204 -0.001863065 -0.000075928
6 H -0.000805637 -0.000368205 0.000750656
7 H -0.003027333 0.000370434 0.000837973
8 C -0.000054466 -0.000018358 0.000029001
9 H 0.000011034 -0.000022947 -0.000003900
10 H -0.000007877 0.000008086 0.000010190
$VIB
IVIB= 1 IATOM= 5 ICOORD= 1 E= -155.8261999642
1.503639995E-04-2.616021495E-06-5.106474126E-05 2.086152088E-05-2.074428627E-05
3.263829386E-05-2.886300308E-03 1.709282079E-03-1.360322272E-03-1.618516152E-04
2.081334029E-04-1.692428165E-04 6.761204311E-03-1.863065036E-03-7.592759310E-05
-8.056366326E-04-3.682049768E-04 7.506556121E-04-3.027333058E-03 3.704337170E-04
8.379733156E-04-5.446590682E-05-1.835801913E-05 2.900064248E-05 1.103430672E-05
-2.294696680E-05-3.900006005E-06-7.876617356E-06 8.086107543E-06 1.018956437E-05
1.122610146E-01-1.130850973E-02 2.308131667E-02
1 ATOM 5
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.052156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 430.6 ( 7.2 MIN)
TOTAL WALL CLOCK TIME= 434.1 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 430.6 ( 7.2 MIN)
TOTAL WALL CLOCK TIME= 434.1 SECONDS, CPU UTILIZATION IS 99.20%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257201958 -155.8257201958 0.001114305 0.001540767 17699059 79881
2 1 0 -155.8257354441 -0.0000152482 0.000870251 0.000408947 16519839 127963
3 2 0 -155.8257357816 -0.0000003375 0.000437566 0.000343422 15868741 147053
4 3 0 -155.8257367622 -0.0000009806 0.000102484 0.000143778 15530487 158413
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262073053 -0.0004705432 0.000831334 0.001457269 17698967 79892
6 5 0 -155.8262141988 -0.0000068934 0.000493136 0.000352372 16447553 130204
7 6 0 -155.8262145397 -0.0000003409 0.000251445 0.000231597 15701956 151869
8 7 0 -155.8262149027 -0.0000003630 0.000041121 0.000077195 15243023 165562
9 8 0 -155.8262149210 -0.0000000184 0.000016973 0.000039857 14621937 188171
10 9 0 -155.8262149263 -0.0000000053 0.000001522 0.000002011 13960058 202453
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262149263 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9908020467
TOTAL ELECTRON NUMBER = 30.0000052215
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 438.8 ( 7.3 MIN)
TOTAL WALL CLOCK TIME= 442.3 SECONDS, CPU UTILIZATION IS 99.20%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 438.8 ( 7.3 MIN)
TOTAL WALL CLOCK TIME= 442.3 SECONDS, CPU UTILIZATION IS 99.20%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 441.1 ( 7.4 MIN)
TOTAL WALL CLOCK TIME= 444.6 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 441.5 ( 7.4 MIN)
TOTAL WALL CLOCK TIME= 445.0 SECONDS, CPU UTILIZATION IS 99.20%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.009788 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111216 -0.016798 0.024493 0.115113
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000058546 -0.000127673 0.000199779
2 H -0.000000406 0.000009764 0.000025466
3 C 0.001744290 -0.002135227 0.001527047
4 H 0.000022829 0.000015990 0.000025531
5 C -0.001858544 0.003747468 -0.002971176
6 H -0.000382766 -0.001045439 0.001229759
7 H 0.000377205 -0.000474886 -0.000027166
8 C 0.000037866 0.000017245 -0.000017354
9 H 0.000001172 -0.000009004 0.000004489
10 H -0.000000193 0.000001761 0.000003624
$VIB
IVIB= 1 IATOM= 5 ICOORD= 2 E= -155.8262149263
5.854599156E-05-1.276725980E-04 1.997791342E-04-4.055337001E-07 9.764103803E-06
2.546607377E-05 1.744290252E-03-2.135226842E-03 1.527047195E-03 2.282928683E-05
1.599013690E-05 2.553116167E-05-1.858543839E-03 3.747467972E-03-2.971175516E-03
-3.827662041E-04-1.045439433E-03 1.229759005E-03 3.772054372E-04-4.748856666E-04
-2.716614059E-05 3.786574284E-05 1.724548266E-05-1.735370685E-05 1.171527138E-06
-9.004152283E-06 4.488888085E-06-1.926603125E-07 1.760996117E-06 3.623905943E-06
1.112156636E-01-1.679819674E-02 2.449281498E-02
1 ATOM 5
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.202893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 441.5 ( 7.4 MIN)
TOTAL WALL CLOCK TIME= 445.0 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 441.5 ( 7.4 MIN)
TOTAL WALL CLOCK TIME= 445.0 SECONDS, CPU UTILIZATION IS 99.20%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256928647 -155.8256928647 0.001049829 0.001553306 17706723 79733
2 1 0 -155.8257108763 -0.0000180115 0.000467419 0.000314747 16532957 127370
3 2 0 -155.8257111269 -0.0000002506 0.000273299 0.000312165 15819953 150582
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8261990127 -0.0004878858 0.000881710 0.001422657 17706736 79742
5 4 0 -155.8262055919 -0.0000065792 0.000650312 0.000320200 16457459 130017
6 5 0 -155.8262055047 0.0000000872 0.000319379 0.000475750 15771284 151072
7 6 0 -155.8262065069 -0.0000010022 0.000078022 0.000136035 15479483 161103
8 7 0 -155.8262065747 -0.0000000678 0.000015760 0.000022469 14846726 179287
9 8 0 -155.8262065776 -0.0000000028 0.000002953 0.000003668 13965178 202388
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262065776 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9921082258
TOTAL ELECTRON NUMBER = 30.0000052296
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 449.5 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 453.1 SECONDS, CPU UTILIZATION IS 99.20%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 449.5 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 453.1 SECONDS, CPU UTILIZATION IS 99.20%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 451.8 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 455.4 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 452.1 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 455.8 SECONDS, CPU UTILIZATION IS 99.20%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.033446 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110682 -0.011771 0.022918 0.113641
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000120245 0.000246949 -0.000212973
2 H 0.000026256 0.000022070 -0.000029320
3 C -0.001427357 0.001568619 -0.002080404
4 H 0.000097568 -0.000033415 0.000092553
5 C -0.000114868 -0.002962604 0.005413003
6 H 0.000798651 0.001175911 -0.002437219
7 H 0.000806725 -0.000001581 -0.000749281
8 C -0.000077554 0.000000830 -0.000004451
9 H 0.000006828 -0.000003281 0.000006656
10 H 0.000003997 -0.000013499 0.000001436
$VIB
IVIB= 1 IATOM= 5 ICOORD= 3 E= -155.8262065776
-1.202448189E-04 2.469493749E-04-2.129734797E-04 2.625591061E-05 2.206968773E-05
-2.931983124E-05-1.427357029E-03 1.568618514E-03-2.080403914E-03 9.756750987E-05
-3.341457880E-05 9.255346085E-05-1.148679674E-04-2.962604139E-03 5.413002573E-03
7.986509378E-04 1.175911499E-03-2.437219444E-03 8.067252067E-04-1.580954849E-06
-7.492807242E-04-7.755442962E-05 8.299452870E-07-4.450910525E-06 6.828158774E-06
-3.280625569E-06 6.656342783E-06 3.996521042E-06-1.349872270E-05 1.435927210E-06
1.106823264E-01-1.177085079E-02 2.291763138E-02
1 ATOM 6
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.474242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 452.2 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 455.8 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 452.2 ( 7.5 MIN)
TOTAL WALL CLOCK TIME= 455.8 SECONDS, CPU UTILIZATION IS 99.20%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257339050 -155.8257339050 0.000894338 0.001472035 17702087 79810
2 1 0 -155.8257423189 -0.0000084139 0.000572423 0.000351572 16471783 129192
3 2 0 -155.8257427129 -0.0000003940 0.000297835 0.000234277 15738624 150993
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262220667 -0.0004793538 0.000859408 0.001441443 17702290 79812
5 4 0 -155.8262288245 -0.0000067578 0.000585731 0.000325567 16452305 130120
6 5 0 -155.8262290223 -0.0000001978 0.000298309 0.000280996 15714432 151749
7 6 0 -155.8262295762 -0.0000005540 0.000070043 0.000129659 15346892 163800
8 7 0 -155.8262296316 -0.0000000554 0.000015427 0.000029830 14803493 181793
9 8 0 -155.8262296353 -0.0000000037 0.000002440 0.000002690 13974324 201906
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262296353 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9910610471
TOTAL ELECTRON NUMBER = 30.0000052413
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 460.2 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 463.8 SECONDS, CPU UTILIZATION IS 99.20%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 460.2 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 463.9 SECONDS, CPU UTILIZATION IS 99.20%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 462.5 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 466.2 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 462.8 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 466.5 SECONDS, CPU UTILIZATION IS 99.21%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135784 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113865 -0.010318 0.027328 0.117553
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000020540 0.000020778 0.000012010
2 H 0.000017453 0.000003143 0.000001535
3 C 0.000087262 0.000132670 -0.000187564
4 H 0.000022493 -0.000023626 -0.000015739
5 C -0.000857309 -0.000388987 0.000801619
6 H 0.000800031 0.000371842 -0.000813791
7 H -0.000047060 -0.000122664 0.000213415
8 C -0.000009141 0.000013503 -0.000019602
9 H 0.000003882 -0.000000299 0.000004909
10 H 0.000002930 -0.000006361 0.000003207
$VIB
IVIB= 1 IATOM= 6 ICOORD= 1 E= -155.8262296353
-2.054040271E-05 2.077842295E-05 1.200987558E-05 1.745314708E-05 3.143084277E-06
1.535471510E-06 8.726194336E-05 1.326699995E-04-1.875635412E-04 2.249254995E-05
-2.362560684E-05-1.573948811E-05-8.573091719E-04-3.889870206E-04 8.016190712E-04
8.000308171E-04 3.718424489E-04-8.137907898E-04-4.706038009E-05-1.226641361E-04
2.134150911E-04-9.140897704E-06 1.350305655E-05-1.960207725E-05 3.881994073E-06
-2.993098030E-07 4.909302460E-06 2.930400883E-06-6.360938863E-06 3.207084559E-06
1.138654477E-01-1.031843959E-02 2.732775318E-02
1 ATOM 6
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.023674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 462.8 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 466.5 SECONDS, CPU UTILIZATION IS 99.20%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 462.9 ( 7.7 MIN)
TOTAL WALL CLOCK TIME= 466.6 SECONDS, CPU UTILIZATION IS 99.21%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257225139 -155.8257225139 0.000946296 0.001447422 17700339 79847
2 1 0 -155.8257319254 -0.0000094115 0.000735767 0.000373114 16476986 129272
3 2 0 -155.8257323046 -0.0000003792 0.000382289 0.000272493 15772816 150293
4 3 0 -155.8257329324 -0.0000006279 0.000079603 0.000124255 15361410 163430
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262209559 -0.0004880235 0.000895295 0.001464831 17700549 79844
6 5 0 -155.8262278618 -0.0000069059 0.000451988 0.000348668 16452867 130148
7 6 0 -155.8262282282 -0.0000003664 0.000211716 0.000231072 15720317 151311
8 7 0 -155.8262285729 -0.0000003447 0.000031926 0.000036815 15293916 164312
9 8 0 -155.8262285802 -0.0000000073 0.000019409 0.000022691 14490978 190721
10 9 0 -155.8262285832 -0.0000000030 0.000002411 0.000005076 13594613 214826
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262285832 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9907520283
TOTAL ELECTRON NUMBER = 30.0000053957
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.18 TOTAL CPU TIME= 471.0 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 474.8 SECONDS, CPU UTILIZATION IS 99.21%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 471.0 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 474.8 SECONDS, CPU UTILIZATION IS 99.21%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 473.4 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 477.1 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 473.7 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 477.5 SECONDS, CPU UTILIZATION IS 99.21%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.011822 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112582 -0.007908 0.028040 0.116290
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000054444 0.000055038 0.000060067
2 H 0.000012492 -0.000009852 0.000020585
3 C -0.000074737 -0.000036527 0.000158080
4 H 0.000001490 -0.000051019 -0.000043385
5 C -0.000388275 -0.001039012 0.001200042
6 H 0.000389968 0.001031171 -0.001343125
7 H 0.000013057 0.000041520 -0.000031134
8 C -0.000011842 0.000019169 -0.000024989
9 H 0.000002133 -0.000002911 0.000002194
10 H 0.000001269 -0.000007577 0.000001663
$VIB
IVIB= 1 IATOM= 6 ICOORD= 2 E= -155.8262285832
5.444401221E-05 5.503795960E-05 6.006666076E-05 1.249220501E-05-9.852473990E-06
2.058509473E-05-7.473693758E-05-3.652710069E-05 1.580800794E-04 1.489766656E-06
-5.101921527E-05-4.338457805E-05-3.882748958E-04-1.039012445E-03 1.200042355E-03
3.899684048E-04 1.031171370E-03-1.343124566E-03 1.305749027E-05 4.152044309E-05
-3.113360460E-05-1.184221583E-05 1.916921486E-05-2.498865866E-05 2.133018269E-06
-2.910999061E-06 2.194057315E-06 1.269152027E-06-7.576752815E-06 1.663160453E-06
1.125815314E-01-7.908218880E-03 2.803956244E-02
1 ATOM 6
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.902111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 473.7 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 477.5 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 473.7 ( 7.9 MIN)
TOTAL WALL CLOCK TIME= 477.5 SECONDS, CPU UTILIZATION IS 99.21%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257156562 -155.8257156562 0.000876195 0.001471727 17704563 79732
2 1 0 -155.8257248535 -0.0000091973 0.000512451 0.000393166 16473946 129138
3 2 0 -155.8257244928 0.0000003607 0.000248914 0.000547359 15858488 148978
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262134277 -0.0004889349 0.000845227 0.001447790 17704767 79729
5 4 0 -155.8262201749 -0.0000067472 0.000446799 0.000339112 16454086 129929
6 5 0 -155.8262203290 -0.0000001541 0.000222887 0.000248061 15734856 151347
7 6 0 -155.8262207868 -0.0000004578 0.000084077 0.000091284 15385971 162962
8 7 0 -155.8262208322 -0.0000000454 0.000016538 0.000022031 14577514 188622
9 8 0 -155.8262208348 -0.0000000026 0.000004272 0.000005531 13868293 205989
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262208348 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9926888790
TOTAL ELECTRON NUMBER = 30.0000053203
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 481.7 ( 8.0 MIN)
TOTAL WALL CLOCK TIME= 485.6 SECONDS, CPU UTILIZATION IS 99.21%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 481.7 ( 8.0 MIN)
TOTAL WALL CLOCK TIME= 485.6 SECONDS, CPU UTILIZATION IS 99.21%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 484.0 ( 8.1 MIN)
TOTAL WALL CLOCK TIME= 487.9 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 484.4 ( 8.1 MIN)
TOTAL WALL CLOCK TIME= 488.3 SECONDS, CPU UTILIZATION IS 99.21%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031412 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113448 -0.007269 0.025227 0.116446
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000011453 0.000040030 0.000041803
2 H 0.000016663 0.000002749 0.000007670
3 C 0.000080252 0.000077826 -0.000091068
4 H 0.000003233 -0.000042548 -0.000020779
5 C 0.000740748 0.001251822 -0.002483649
6 H -0.000808946 -0.001374326 0.002587222
7 H -0.000011601 0.000040703 -0.000025754
8 C -0.000014402 0.000013866 -0.000021020
9 H 0.000003154 -0.000004131 0.000004435
10 H 0.000002353 -0.000005991 0.000001141
$VIB
IVIB= 1 IATOM= 6 ICOORD= 3 E= -155.8262208348
-1.145348599E-05 4.003020572E-05 4.180298942E-05 1.666250257E-05 2.749213350E-06
7.669612849E-06 8.025158215E-05 7.782550523E-05-9.106814289E-05 3.233219989E-06
-4.254809061E-05-2.077949072E-05 7.407478560E-04 1.251821659E-03-2.483648682E-03
-8.089459699E-04-1.374325768E-03 2.587222435E-03-1.160086587E-05 4.070326204E-05
-2.575371167E-05-1.440169160E-05 1.386581218E-05-2.102034937E-05 3.153937818E-06
-4.130968108E-06 4.434588978E-06 2.352914874E-06-5.990831138E-06 1.140749870E-06
1.134477695E-01-7.269427779E-03 2.522746935E-02
1 ATOM 7
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.081534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 484.4 ( 8.1 MIN)
TOTAL WALL CLOCK TIME= 488.3 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 484.4 ( 8.1 MIN)
TOTAL WALL CLOCK TIME= 488.3 SECONDS, CPU UTILIZATION IS 99.21%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257156692 -155.8257156692 0.000909963 0.001467254 17703279 79765
2 1 0 -155.8257249291 -0.0000092599 0.000518941 0.000456354 16468497 129204
3 2 0 -155.8257244567 0.0000004724 0.000298495 0.000618178 15869810 148548
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262098795 -0.0004854228 0.000840313 0.001446181 17703291 79769
5 4 0 -155.8262166271 -0.0000067476 0.000440848 0.000338943 16454328 129975
6 5 0 -155.8262167778 -0.0000001507 0.000223562 0.000248456 15732852 151390
7 6 0 -155.8262172365 -0.0000004586 0.000083294 0.000091869 15384382 162995
8 7 0 -155.8262172807 -0.0000000443 0.000016477 0.000022417 14576490 188682
9 8 0 -155.8262172834 -0.0000000027 0.000004223 0.000005356 13871355 205964
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262172834 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9928584917
TOTAL ELECTRON NUMBER = 30.0000053744
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 492.4 ( 8.2 MIN)
TOTAL WALL CLOCK TIME= 496.3 SECONDS, CPU UTILIZATION IS 99.21%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 492.4 ( 8.2 MIN)
TOTAL WALL CLOCK TIME= 496.3 SECONDS, CPU UTILIZATION IS 99.21%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 494.7 ( 8.2 MIN)
TOTAL WALL CLOCK TIME= 498.6 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 495.1 ( 8.3 MIN)
TOTAL WALL CLOCK TIME= 499.0 SECONDS, CPU UTILIZATION IS 99.21%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135784 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110988 -0.008884 0.026825 0.114528
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000018131 -0.000057477 0.000014588
2 H 0.000017205 0.000004885 0.000005265
3 C -0.000159462 0.000036636 0.000064748
4 H 0.000012366 0.000041210 -0.000009238
5 C -0.003139725 0.000403906 0.000834457
6 H -0.000024937 0.000015290 -0.000008263
7 H 0.003306568 -0.000450533 -0.000896975
8 C 0.000000722 0.000011352 -0.000014210
9 H 0.000004559 -0.000003682 0.000006419
10 H 0.000000834 -0.000001586 0.000003209
$VIB
IVIB= 1 IATOM= 7 ICOORD= 1 E= -155.8262172834
-1.813101785E-05-5.747732216E-05 1.458796696E-05 1.720524535E-05 4.885051657E-06
5.265005753E-06-1.594615347E-04 3.663556126E-05 6.474751320E-05 1.236586792E-05
4.121031280E-05-9.237807388E-06-3.139724846E-03 4.039059868E-04 8.344572575E-04
-2.493712863E-05 1.528987565E-05-8.263081338E-06 3.306567683E-03-4.505331818E-04
-8.969754078E-04 7.224356857E-07 1.135156139E-05-1.420970887E-05 4.559497106E-06
-3.682130091E-06 6.419421785E-06 8.337977009E-07-1.585715449E-06 3.208840263E-06
1.109875030E-01-8.884221195E-03 2.682484890E-02
1 ATOM 7
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.319425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 495.1 ( 8.3 MIN)
TOTAL WALL CLOCK TIME= 499.0 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 495.1 ( 8.3 MIN)
TOTAL WALL CLOCK TIME= 499.0 SECONDS, CPU UTILIZATION IS 99.21%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257249390 -155.8257249390 0.000852603 0.001454753 17701010 79851
2 1 0 -155.8257334204 -0.0000084813 0.000499077 0.000346463 16461719 129797
3 2 0 -155.8257337922 -0.0000003718 0.000235210 0.000233681 15713095 151458
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262242120 -0.0004904198 0.000840305 0.001441539 17701002 79860
5 4 0 -155.8262309123 -0.0000067003 0.000549187 0.000350358 16448825 130247
6 5 0 -155.8262311602 -0.0000002478 0.000282018 0.000245571 15710090 151904
7 6 0 -155.8262316452 -0.0000004851 0.000062478 0.000121536 15324086 164329
8 7 0 -155.8262316922 -0.0000000470 0.000015956 0.000032798 14765002 183266
9 8 0 -155.8262316964 -0.0000000042 0.000001513 0.000001836 13977358 201845
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262316964 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9912311997
TOTAL ELECTRON NUMBER = 30.0000053513
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.12 TOTAL CPU TIME= 503.2 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 507.2 SECONDS, CPU UTILIZATION IS 99.21%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 503.2 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 507.2 SECONDS, CPU UTILIZATION IS 99.21%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 505.5 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 509.5 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 505.9 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 509.9 SECONDS, CPU UTILIZATION IS 99.21%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.011822 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112649 -0.007120 0.026776 0.116006
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000043247 -0.000075019 -0.000019757
2 H 0.000014341 0.000009504 0.000003913
3 C 0.000194335 0.000062286 -0.000082208
4 H 0.000050162 0.000052642 0.000066322
5 C 0.000355131 -0.000477562 -0.000002244
6 H -0.000110241 0.000034319 0.000034232
7 H -0.000457278 0.000400507 -0.000006389
8 C 0.000005425 0.000006546 -0.000003411
9 H -0.000002873 -0.000012877 0.000007426
10 H -0.000005754 -0.000000347 0.000002115
$VIB
IVIB= 1 IATOM= 7 ICOORD= 2 E= -155.8262316964
-4.324691818E-05-7.501883506E-05-1.975658478E-05 1.434131698E-05 9.504060934E-06
3.913172680E-06 1.943352742E-04 6.228551980E-05-8.220846781E-05 5.016171129E-05
5.264244594E-05 6.632248535E-05 3.551305875E-04-4.775617345E-04-2.243979080E-06
-1.102409288E-04 3.431927472E-05 3.423192092E-05-4.572782516E-04 4.005072373E-04
-6.388990105E-06 5.424516644E-06 6.546170721E-06-3.410655641E-06-2.873213306E-06
-1.287680297E-05 7.425982707E-06-5.754094791E-06-3.473369124E-07 2.115115754E-06
1.126485893E-01-7.119606419E-03 2.677634777E-02
1 ATOM 7
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.614756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 505.9 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 509.9 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 505.9 ( 8.4 MIN)
TOTAL WALL CLOCK TIME= 509.9 SECONDS, CPU UTILIZATION IS 99.21%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257304207 -155.8257304207 0.000883123 0.001461979 17703961 79752
2 1 0 -155.8257393131 -0.0000088924 0.000580111 0.000349687 16480715 128933
3 2 0 -155.8257396987 -0.0000003856 0.000303337 0.000234153 15738195 150830
4 3 0 -155.8257401183 -0.0000004196 0.000057555 0.000083273 15298757 164473
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262225641 -0.0004824459 0.000895245 0.001463945 17703900 79762
6 5 0 -155.8262295493 -0.0000069852 0.000453941 0.000353694 16457324 129923
7 6 0 -155.8262299057 -0.0000003564 0.000212692 0.000235894 15729247 151108
8 7 0 -155.8262302542 -0.0000003485 0.000041689 0.000046078 15308462 164049
9 8 0 -155.8262302651 -0.0000000109 0.000021052 0.000026077 14524131 189649
10 9 0 -155.8262302689 -0.0000000038 0.000002163 0.000004832 13717821 211475
11 10 0 -155.8262302691 -0.0000000002 0.000001355 0.000001985 12854131 235358
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.1 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262302691 AFTER 11 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9910588599
TOTAL ELECTRON NUMBER = 30.0000055183
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.36 TOTAL CPU TIME= 515.3 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 519.3 SECONDS, CPU UTILIZATION IS 99.21%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 515.3 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 519.4 SECONDS, CPU UTILIZATION IS 99.21%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 517.6 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 521.7 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 517.9 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 522.0 SECONDS, CPU UTILIZATION IS 99.21%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031412 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114394 -0.009390 0.027359 0.117995
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000039008 -0.000066543 -0.000001168
2 H 0.000016605 0.000004938 0.000006912
3 C -0.000150004 0.000058894 0.000068252
4 H 0.000002898 0.000064016 0.000021599
5 C 0.000828930 -0.000024680 -0.000755201
6 H 0.000227460 -0.000038010 -0.000031189
7 H -0.000888301 -0.000006522 0.000688717
8 C 0.000002751 0.000012068 -0.000006725
9 H 0.000000765 0.000000343 0.000005295
10 H -0.000002097 -0.000004504 0.000003509
$VIB
IVIB= 1 IATOM= 7 ICOORD= 3 E= -155.8262302691
-3.900790577E-05-6.654261580E-05-1.168006681E-06 1.660509791E-05 4.937948344E-06
6.912462220E-06-1.500039986E-04 5.889357346E-05 6.825155232E-05 2.898235450E-06
6.401581665E-05 2.159917367E-05 8.289300005E-04-2.468002713E-05-7.552010408E-04
2.274600236E-04-3.800955594E-05-3.118932641E-05-8.883010837E-04-6.521805274E-06
6.887165101E-04 2.751402933E-06 1.206799790E-05-6.724567719E-06 7.650454404E-07
3.428364556E-07 5.294617484E-06-2.096817726E-06-4.504168658E-06 3.508625850E-06
1.143942872E-01-9.390024505E-03 2.735902121E-02
1 ATOM 8
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.419845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 518.0 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 522.0 SECONDS, CPU UTILIZATION IS 99.21%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 518.0 ( 8.6 MIN)
TOTAL WALL CLOCK TIME= 522.1 SECONDS, CPU UTILIZATION IS 99.22%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256596898 -155.8256596898 0.001023398 0.001634169 17704401 79764
2 1 0 -155.8256791670 -0.0000194772 0.000591275 0.000439103 16522402 127737
3 2 0 -155.8256789852 0.0000001818 0.000413244 0.000498585 15869697 150004
4 3 0 -155.8256804602 -0.0000014750 0.000092750 0.000146587 15538333 160351
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261891657 -0.0005087055 0.000848610 0.001492504 17704534 79763
6 5 0 -155.8261960560 -0.0000068903 0.000408044 0.000344813 16459009 129975
7 6 0 -155.8261964145 -0.0000003585 0.000178059 0.000228007 15732711 151086
8 7 0 -155.8261967564 -0.0000003419 0.000036270 0.000052621 15309094 163877
9 8 0 -155.8261967660 -0.0000000096 0.000018438 0.000031214 14514723 189686
10 9 0 -155.8261967700 -0.0000000040 0.000002104 0.000004926 13763742 210000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261967700 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9924490720
TOTAL ELECTRON NUMBER = 30.0000055622
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 526.2 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 530.3 SECONDS, CPU UTILIZATION IS 99.22%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 526.2 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 530.3 SECONDS, CPU UTILIZATION IS 99.22%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 528.5 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 532.6 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 528.8 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 533.0 SECONDS, CPU UTILIZATION IS 99.22%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.137818 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110386 -0.009232 0.028776 0.114448
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.004569850 -0.001862902 0.000528109
2 H -0.000167157 -0.000141162 0.000046849
3 C -0.000020451 -0.000141834 0.000187157
4 H 0.000028124 0.000008014 -0.000001331
5 C -0.000074633 0.000051200 -0.000067332
6 H 0.000013106 -0.000009349 -0.000010477
7 H 0.000001548 0.000015338 0.000010958
8 C 0.007408480 0.002401266 0.000338446
9 H -0.002008486 -0.000021420 -0.001431965
10 H -0.000610682 -0.000299150 0.000399587
$VIB
IVIB= 1 IATOM= 8 ICOORD= 1 E= -155.8261967700
-4.569849647E-03-1.862902238E-03 5.281087161E-04-1.671571978E-04-1.411623148E-04
4.684930504E-05-2.045128188E-05-1.418340612E-04 1.871567089E-04 2.812416550E-05
8.014325216E-06-1.331312295E-06-7.463253200E-05 5.119968520E-05-6.733207786E-05
1.310557682E-05-9.348515700E-06-1.047679438E-05 1.548075582E-06 1.533776499E-05
1.095786966E-05 7.408480173E-03 2.401266320E-03 3.384458082E-04-2.008485688E-03
-2.142048012E-05-1.431964750E-03-6.106816439E-04-2.991504856E-04 3.995865270E-04
1.103858963E-01-9.231826411E-03 2.877644519E-02
1 ATOM 8
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.892330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 528.8 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 533.0 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 528.8 ( 8.8 MIN)
TOTAL WALL CLOCK TIME= 533.0 SECONDS, CPU UTILIZATION IS 99.22%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257001358 -155.8257001358 0.000858200 0.001508323 17706187 79731
2 1 0 -155.8257161932 -0.0000160574 0.000504453 0.000378191 16511720 128281
3 2 0 -155.8257163771 -0.0000001838 0.000313439 0.000289446 15780881 151600
4 3 0 -155.8257169964 -0.0000006193 0.000082138 0.000136753 15378967 163491
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262109010 -0.0004939046 0.000881448 0.001479257 17706328 79728
6 5 0 -155.8262178402 -0.0000069392 0.000421337 0.000349323 16460404 129946
7 6 0 -155.8262182130 -0.0000003727 0.000186217 0.000231233 15732091 151064
8 7 0 -155.8262185541 -0.0000003411 0.000028637 0.000040710 15302817 163968
9 8 0 -155.8262185608 -0.0000000066 0.000016361 0.000028396 14486340 190596
10 9 0 -155.8262185639 -0.0000000031 0.000002022 0.000005723 13675113 212585
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262185639 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9919595900
TOTAL ELECTRON NUMBER = 30.0000056358
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 537.0 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 541.3 SECONDS, CPU UTILIZATION IS 99.22%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 537.0 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 541.3 SECONDS, CPU UTILIZATION IS 99.22%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 539.3 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 543.6 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 539.7 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 544.0 SECONDS, CPU UTILIZATION IS 99.22%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.009788 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113212 -0.016989 0.024265 0.117023
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.001907924 -0.001527275 0.000522538
2 H 0.000038727 0.000053686 0.000021021
3 C -0.000168228 -0.000056760 0.000105727
4 H 0.000019341 -0.000002591 0.000022726
5 C -0.000058640 0.000010568 -0.000008835
6 H 0.000015696 0.000001372 -0.000002573
7 H -0.000008192 -0.000003807 0.000000337
8 C 0.002359543 0.003015628 -0.002043557
9 H -0.000019550 -0.000422954 0.000101761
10 H -0.000270773 -0.001067869 0.001280854
$VIB
IVIB= 1 IATOM= 8 ICOORD= 2 E= -155.8262185639
-1.907923771E-03-1.527274551E-03 5.225380402E-04 3.872721503E-05 5.368646689E-05
2.102102106E-05-1.682282310E-04-5.675965917E-05 1.057270981E-04 1.934080410E-05
-2.590914675E-06 2.272584715E-05-5.863951467E-05 1.056838121E-05-8.835092642E-06
1.569555016E-05 1.372455380E-06-2.572836723E-06-8.191932173E-06-3.806822154E-06
3.368290235E-07 2.359542679E-03 3.015628369E-03-2.043556591E-03-1.954985190E-05
-4.229543995E-04 1.017613358E-04-2.707729467E-04-1.067869326E-03 1.280854349E-03
1.132122917E-01-1.698909670E-02 2.426526465E-02
1 ATOM 8
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.860402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 539.7 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 544.0 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 539.7 ( 9.0 MIN)
TOTAL WALL CLOCK TIME= 544.0 SECONDS, CPU UTILIZATION IS 99.22%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256997118 -155.8256997118 0.000976391 0.001432436 17698843 79863
2 1 0 -155.8257176437 -0.0000179319 0.000523466 0.000310531 16500865 128234
3 2 0 -155.8257181045 -0.0000004607 0.000249775 0.000280082 15810346 149049
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8261979337 -0.0004798292 0.000954615 0.001462508 17698818 79866
5 4 0 -155.8262047681 -0.0000068344 0.000420263 0.000349074 16449848 130144
6 5 0 -155.8262051529 -0.0000003848 0.000190465 0.000243458 15727398 150922
7 6 0 -155.8262055247 -0.0000003718 0.000035389 0.000050176 15314008 163500
8 7 0 -155.8262055322 -0.0000000075 0.000014131 0.000032744 14484112 190442
9 8 0 -155.8262055362 -0.0000000040 0.000002683 0.000005282 13761465 209932
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262055362 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9911902382
TOTAL ELECTRON NUMBER = 30.0000052692
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 547.7 ( 9.1 MIN)
TOTAL WALL CLOCK TIME= 552.0 SECONDS, CPU UTILIZATION IS 99.22%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 547.7 ( 9.1 MIN)
TOTAL WALL CLOCK TIME= 552.0 SECONDS, CPU UTILIZATION IS 99.22%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 550.0 ( 9.2 MIN)
TOTAL WALL CLOCK TIME= 554.3 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 550.4 ( 9.2 MIN)
TOTAL WALL CLOCK TIME= 554.7 SECONDS, CPU UTILIZATION IS 99.22%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.033446 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114190 -0.011488 0.024944 0.117445
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000584341 0.000512559 -0.001095608
2 H -0.000206693 -0.000080517 0.000080598
3 C 0.000262749 0.000199800 -0.000073516
4 H 0.000031846 0.000023029 -0.000043772
5 C 0.000014099 0.000001563 0.000011830
6 H 0.000008396 -0.000017226 -0.000012471
7 H -0.000008827 0.000012088 0.000007175
8 C 0.000352872 -0.002057419 0.005656817
9 H -0.001392092 0.000118484 -0.001843894
10 H 0.000353310 0.001287640 -0.002687159
$VIB
IVIB= 1 IATOM= 8 ICOORD= 3 E= -155.8262055362
5.843408492E-04 5.125585578E-04-1.095608381E-03-2.066925288E-04-8.051743681E-05
8.059781540E-05 2.627487395E-04 1.997995441E-04-7.351589518E-05 3.184593695E-05
2.302894117E-05-4.377236190E-05 1.409877906E-05 1.563237467E-06 1.182961886E-05
8.395594096E-06-1.722571663E-05-1.247059283E-05-8.827155839E-06 1.208849476E-05
7.175362435E-06 3.528716782E-04-2.057419364E-03 5.656817353E-03-1.392091734E-03
1.184836175E-04-1.843894127E-03 3.533098417E-04 1.287640125E-03-2.687158791E-03
1.141895898E-01-1.148773401E-02 2.494418208E-02
1 ATOM 9
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.933256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 550.4 ( 9.2 MIN)
TOTAL WALL CLOCK TIME= 554.7 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 550.4 ( 9.2 MIN)
TOTAL WALL CLOCK TIME= 554.7 SECONDS, CPU UTILIZATION IS 99.22%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257220951 -155.8257220951 0.000939128 0.001447986 17704113 79742
2 1 0 -155.8257307681 -0.0000086730 0.000456124 0.000287818 16477540 129054
3 2 0 -155.8257306699 0.0000000982 0.000261323 0.000397899 15791528 150561
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262153899 -0.0004847200 0.000971015 0.001460629 17704258 79747
5 4 0 -155.8262221524 -0.0000067624 0.000499700 0.000317691 16456393 129976
6 5 0 -155.8262223013 -0.0000001489 0.000264775 0.000246381 15744705 150783
7 6 0 -155.8262227998 -0.0000004985 0.000082837 0.000110163 15406752 162085
8 7 0 -155.8262228526 -0.0000000528 0.000014866 0.000021832 14632075 187091
9 8 0 -155.8262228551 -0.0000000025 0.000004104 0.000005232 13896728 205297
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262228551 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9925602433
TOTAL ELECTRON NUMBER = 30.0000053737
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 558.4 ( 9.3 MIN)
TOTAL WALL CLOCK TIME= 562.8 SECONDS, CPU UTILIZATION IS 99.22%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 558.4 ( 9.3 MIN)
TOTAL WALL CLOCK TIME= 562.8 SECONDS, CPU UTILIZATION IS 99.22%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 560.7 ( 9.3 MIN)
TOTAL WALL CLOCK TIME= 565.1 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 561.1 ( 9.4 MIN)
TOTAL WALL CLOCK TIME= 565.5 SECONDS, CPU UTILIZATION IS 99.22%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135784 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112450 -0.011020 0.024462 0.115607
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000190204 -0.000015186 -0.000199185
2 H -0.000007652 -0.000053611 0.000004745
3 C 0.000007345 0.000057951 -0.000016180
4 H 0.000014545 -0.000005181 -0.000001791
5 C -0.000019139 0.000005162 0.000007749
6 H 0.000016806 -0.000006017 -0.000002780
7 H -0.000004756 -0.000002868 -0.000000328
8 C -0.002050017 -0.000004735 -0.001450324
9 H 0.002174095 0.000037502 0.001600023
10 H 0.000058976 -0.000013017 0.000058070
$VIB
IVIB= 1 IATOM= 9 ICOORD= 1 E= -155.8262228551
-1.902041704E-04-1.518570525E-05-1.991849102E-04-7.651928327E-06-5.361056145E-05
4.745253481E-06 7.345443478E-06 5.795087559E-05-1.617989713E-05 1.454499300E-05
-5.180932059E-06-1.791196755E-06-1.913884785E-05 5.161696096E-06 7.749051459E-06
1.680597656E-05-6.017406714E-06-2.779777846E-06-4.755868751E-06-2.867634049E-06
-3.280680165E-07-2.050016633E-03-4.734528545E-06-1.450323562E-03 2.174095363E-03
3.750153247E-05 1.600022614E-03 5.897567206E-05-1.301733608E-05 5.807049284E-05
1.124501689E-01-1.102005158E-02 2.446205640E-02
1 ATOM 9
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.852199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 561.1 ( 9.4 MIN)
TOTAL WALL CLOCK TIME= 565.5 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 561.1 ( 9.4 MIN)
TOTAL WALL CLOCK TIME= 565.5 SECONDS, CPU UTILIZATION IS 99.22%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257394250 -155.8257394250 0.000888812 0.001468095 17703579 79764
2 1 0 -155.8257477849 -0.0000083598 0.000472122 0.000348519 16477656 129128
3 2 0 -155.8257481476 -0.0000003627 0.000249767 0.000231028 15727384 151389
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262244905 -0.0004763429 0.000862838 0.001451978 17703747 79761
5 4 0 -155.8262314025 -0.0000069120 0.000573380 0.000371726 16455784 129978
6 5 0 -155.8262317408 -0.0000003383 0.000308922 0.000262879 15721549 151343
7 6 0 -155.8262321515 -0.0000004106 0.000049382 0.000072377 15296570 164793
8 7 0 -155.8262321721 -0.0000000206 0.000018237 0.000028108 14592395 187856
9 8 0 -155.8262321766 -0.0000000045 0.000003817 0.000002859 13929922 203483
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262321766 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9914591131
TOTAL ELECTRON NUMBER = 30.0000051896
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 569.1 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 573.5 SECONDS, CPU UTILIZATION IS 99.22%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 569.1 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 573.5 SECONDS, CPU UTILIZATION IS 99.22%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 571.4 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 575.9 SECONDS, CPU UTILIZATION IS 99.22%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 571.8 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 576.2 SECONDS, CPU UTILIZATION IS 99.22%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.011822 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112234 -0.006881 0.026913 0.115621
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000111059 0.000058991 -0.000110950
2 H -0.000033478 0.000076246 0.000055812
3 C 0.000036592 -0.000057132 -0.000016614
4 H 0.000018083 0.000002179 -0.000005143
5 C -0.000044784 0.000002260 0.000005495
6 H 0.000020306 -0.000002308 -0.000003314
7 H -0.000006179 -0.000004778 0.000007020
8 C -0.000017636 -0.000404344 0.000116554
9 H 0.000039791 0.000311701 -0.000138673
10 H 0.000098364 0.000017183 0.000089812
$VIB
IVIB= 1 IATOM= 9 ICOORD= 2 E= -155.8262321766
-1.110590268E-04 5.899127166E-05-1.109502403E-04-3.347839841E-05 7.624604890E-05
5.581213603E-05 3.659203652E-05-5.713221402E-05-1.661353643E-05 1.808279986E-05
2.179139570E-06-5.143314644E-06-4.478422893E-05 2.260422641E-06 5.495214295E-06
2.030596080E-05-2.307710970E-06-3.313829769E-06-6.178702329E-06-4.777548222E-06
7.019765349E-06-1.763588311E-05-4.043436807E-04 1.165540194E-04 3.979107989E-05
3.117013283E-04-1.386726613E-04 9.836436256E-05 1.718294287E-05 8.981244733E-05
1.122340018E-01-6.880743098E-03 2.691288287E-02
1 ATOM 9
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.474672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 571.8 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 576.2 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 571.8 ( 9.5 MIN)
TOTAL WALL CLOCK TIME= 576.2 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257150207 -155.8257150207 0.000877413 0.001442059 17701726 79831
2 1 0 -155.8257234546 -0.0000084339 0.000449666 0.000284047 16460670 129637
3 2 0 -155.8257234274 0.0000000272 0.000249277 0.000362646 15768995 151076
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262168644 -0.0004934370 0.000969380 0.001466517 17701874 79837
5 4 0 -155.8262235806 -0.0000067162 0.000491768 0.000317311 16451511 130131
6 5 0 -155.8262237510 -0.0000001704 0.000258803 0.000236448 15735461 151037
7 6 0 -155.8262242246 -0.0000004736 0.000081816 0.000102602 15393582 162464
8 7 0 -155.8262242738 -0.0000000493 0.000015234 0.000022432 14601678 187814
9 8 0 -155.8262242764 -0.0000000026 0.000004186 0.000005499 13891898 205601
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262242764 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9924325252
TOTAL ELECTRON NUMBER = 30.0000053146
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.98 TOTAL CPU TIME= 579.8 ( 9.7 MIN)
TOTAL WALL CLOCK TIME= 584.3 SECONDS, CPU UTILIZATION IS 99.22%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 579.8 ( 9.7 MIN)
TOTAL WALL CLOCK TIME= 584.3 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 582.1 ( 9.7 MIN)
TOTAL WALL CLOCK TIME= 586.6 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 582.4 ( 9.7 MIN)
TOTAL WALL CLOCK TIME= 587.0 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031412 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.109784 -0.009447 0.025697 0.113147
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000034852 0.000004447 0.000065835
2 H 0.000018716 0.000046281 0.000037099
3 C 0.000026706 -0.000019960 -0.000007992
4 H 0.000014488 -0.000002801 -0.000002595
5 C -0.000035560 0.000007261 0.000006227
6 H 0.000016413 -0.000007216 -0.000002693
7 H -0.000004082 0.000006175 0.000002890
8 C -0.001487834 0.000115741 -0.001878869
9 H 0.001596161 -0.000144066 0.001886697
10 H -0.000179860 -0.000005864 -0.000106599
$VIB
IVIB= 1 IATOM= 9 ICOORD= 3 E= -155.8262242764
3.485177645E-05 4.447275268E-06 6.583530374E-05 1.871596636E-05 4.628099368E-05
3.709930371E-05 2.670624053E-05-1.996017198E-05-7.991565832E-06 1.448800693E-05
-2.801042551E-06-2.595338366E-06-3.555960268E-05 7.261498688E-06 6.227132618E-06
1.641315950E-05-7.215877563E-06-2.692818809E-06-4.082344421E-06 6.175425292E-06
2.889567043E-06-1.487834373E-03 1.157410981E-04-1.878869402E-03 1.596160877E-03
-1.440656854E-04 1.886697257E-03-1.798597061E-04-5.863513515E-06-1.065994390E-04
1.097840375E-01-9.447424256E-03 2.569749946E-02
1 ATOM 10
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.782911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 582.4 ( 9.7 MIN)
TOTAL WALL CLOCK TIME= 587.0 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 582.5 ( 9.7 MIN)
TOTAL WALL CLOCK TIME= 587.0 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257343304 -155.8257343304 0.000918696 0.001471143 17703263 79773
2 1 0 -155.8257421687 -0.0000078383 0.000398151 0.000292771 16472415 129297
3 2 0 -155.8257424590 -0.0000002903 0.000185262 0.000214490 15702852 152007
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262232146 -0.0004807555 0.000929533 0.001460014 17703355 79771
5 4 0 -155.8262300728 -0.0000068582 0.000429090 0.000341410 16455063 130017
6 5 0 -155.8262304415 -0.0000003687 0.000181905 0.000240000 15728982 151018
7 6 0 -155.8262307992 -0.0000003577 0.000036033 0.000043696 15308440 163776
8 7 0 -155.8262308069 -0.0000000076 0.000018093 0.000028392 14475116 190737
9 8 0 -155.8262308105 -0.0000000036 0.000002549 0.000005430 13724119 211448
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.7 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262308105 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9917576460
TOTAL ELECTRON NUMBER = 30.0000053171
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 590.5 ( 9.8 MIN)
TOTAL WALL CLOCK TIME= 595.0 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 590.5 ( 9.8 MIN)
TOTAL WALL CLOCK TIME= 595.1 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 592.8 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 597.4 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 593.1 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 597.7 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135784 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114098 -0.011155 0.026046 0.117563
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000030945 -0.000172345 0.000255768
2 H 0.000019810 0.000028838 0.000020776
3 C -0.000013606 -0.000033192 -0.000025514
4 H 0.000012660 -0.000005772 0.000003508
5 C -0.000034473 0.000007200 0.000008504
6 H 0.000019150 -0.000002953 -0.000000511
7 H -0.000005090 -0.000002177 0.000000187
8 C -0.000610883 -0.000257134 0.000328263
9 H 0.000061855 0.000094413 -0.000174220
10 H 0.000581522 0.000343122 -0.000416761
$VIB
IVIB= 1 IATOM= 10 ICOORD= 1 E= -155.8262308105
-3.094474186E-05-1.723446171E-04 2.557683738E-04 1.981040580E-05 2.883788681E-05
2.077578753E-05-1.360642892E-05-3.319224588E-05-2.551420742E-05 1.266038993E-05
-5.772247946E-06 3.508240825E-06-3.447325121E-05 7.199920016E-06 8.503527190E-06
1.914983141E-05-2.953091766E-06-5.108275825E-07-5.090250789E-06-2.177028433E-06
1.867413597E-07-6.108832661E-04-2.571339243E-04 3.282632323E-04 6.185516955E-05
9.441329901E-05-1.742197493E-04 5.815221422E-04 3.431220496E-04-4.167611188E-04
1.140977919E-01-1.115468884E-02 2.604566778E-02
1 ATOM 10
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.885773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 593.1 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 597.8 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 593.1 ( 9.9 MIN)
TOTAL WALL CLOCK TIME= 597.8 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257301314 -155.8257301314 0.000909811 0.001452874 17704589 79735
2 1 0 -155.8257391913 -0.0000090600 0.000428465 0.000269262 16473615 129305
3 2 0 -155.8257393252 -0.0000001339 0.000228862 0.000242542 15744924 151132
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262210321 -0.0004817068 0.000979140 0.001463245 17704546 79740
5 4 0 -155.8262277959 -0.0000067639 0.000499450 0.000333727 16456442 129993
6 5 0 -155.8262280014 -0.0000002055 0.000262208 0.000245426 15748530 150546
7 6 0 -155.8262284919 -0.0000004905 0.000081161 0.000107546 15406738 161948
8 7 0 -155.8262285428 -0.0000000510 0.000015133 0.000023035 14625085 187232
9 8 0 -155.8262285455 -0.0000000027 0.000004056 0.000005332 13907095 205266
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262285455 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9921739165
TOTAL ELECTRON NUMBER = 30.0000053717
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 601.1 ( 10.0 MIN)
TOTAL WALL CLOCK TIME= 605.8 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 601.2 ( 10.0 MIN)
TOTAL WALL CLOCK TIME= 605.8 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 603.5 ( 10.1 MIN)
TOTAL WALL CLOCK TIME= 608.1 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 603.8 ( 10.1 MIN)
TOTAL WALL CLOCK TIME= 608.5 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.011822 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111245 -0.007742 0.027862 0.114942
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000015191 -0.000049643 0.000150095
2 H 0.000036815 -0.000051283 -0.000027884
3 C -0.000061135 0.000107325 0.000017522
4 H 0.000010516 -0.000016843 0.000009118
5 C -0.000016286 0.000011607 -0.000006935
6 H 0.000012230 -0.000009875 -0.000006144
7 H -0.000005120 0.000005532 0.000000059
8 C -0.000303741 -0.001047821 0.001261638
9 H -0.000007367 0.000015758 0.000000471
10 H 0.000349279 0.001035242 -0.001397941
$VIB
IVIB= 1 IATOM= 10 ICOORD= 2 E= -155.8262285455
-1.519100497E-05-4.964314372E-05 1.500953038E-04 3.681526114E-05-5.128272255E-05
-2.788369279E-05-6.113458995E-05 1.073254917E-04 1.752215018E-05 1.051646201E-05
-1.684292075E-05 9.117586126E-06-1.628593327E-05 1.160665200E-05-6.934942827E-06
1.222956911E-05-9.874572293E-06-6.143723359E-06-5.120003148E-06 5.532371173E-06
5.916598674E-08-3.037411263E-04-1.047821365E-03 1.261638102E-03-7.367208673E-06
1.575824286E-05 4.712842771E-07 3.492785741E-04 1.035241966E-03-1.397941233E-03
1.112449579E-01-7.742202357E-03 2.786208547E-02
1 ATOM 10
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 1
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.615888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 603.8 ( 10.1 MIN)
TOTAL WALL CLOCK TIME= 608.5 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 603.8 ( 10.1 MIN)
TOTAL WALL CLOCK TIME= 608.5 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257209553 -155.8257209553 0.001188504 0.001475218 17700104 79865
2 1 0 -155.8257314232 -0.0000104679 0.001019659 0.000560147 16472411 129277
3 2 0 -155.8257317273 -0.0000003041 0.000519391 0.000501503 15865521 148501
4 3 0 -155.8257330506 -0.0000013233 0.000107900 0.000125619 15477251 161662
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262123664 -0.0004793158 0.000912325 0.001472953 17700007 79866
6 5 0 -155.8262192710 -0.0000069047 0.000437068 0.000340786 16452358 130143
7 6 0 -155.8262196479 -0.0000003769 0.000195578 0.000231909 15723142 151252
8 7 0 -155.8262199943 -0.0000003464 0.000021593 0.000032488 15293638 164137
9 8 0 -155.8262199998 -0.0000000055 0.000015237 0.000024499 14447443 191594
10 9 0 -155.8262200022 -0.0000000024 0.000002734 0.000006321 13579045 215126
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262200022 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9902155626
TOTAL ELECTRON NUMBER = 30.0000053596
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 612.0 ( 10.2 MIN)
TOTAL WALL CLOCK TIME= 616.8 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 612.0 ( 10.2 MIN)
TOTAL WALL CLOCK TIME= 616.8 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 614.3 ( 10.2 MIN)
TOTAL WALL CLOCK TIME= 619.1 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 614.7 ( 10.2 MIN)
TOTAL WALL CLOCK TIME= 619.5 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031412 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113032 -0.007436 0.024805 0.115960
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000039043 -0.000009537 0.000002344
2 H 0.000029468 -0.000026908 0.000001643
3 C -0.000006565 0.000052914 0.000019899
4 H 0.000013645 -0.000004671 -0.000000095
5 C -0.000020605 0.000006522 0.000000810
6 H 0.000014445 -0.000006540 -0.000005613
7 H -0.000006615 0.000001436 0.000001132
8 C 0.000376105 0.001278206 -0.002642814
9 H 0.000056259 0.000081348 -0.000105699
10 H -0.000417094 -0.001372770 0.002728393
$VIB
IVIB= 1 IATOM= 10 ICOORD= 3 E= -155.8262200022
-3.904266114E-05-9.536938437E-06 2.343775455E-06 2.946798433E-05-2.690811174E-05
1.643199356E-06-6.565235948E-06 5.291392982E-05 1.989943493E-05 1.364511246E-05
-4.670748891E-06-9.539539888E-08-2.060536610E-05 6.521521431E-06 8.102228375E-07
1.444458176E-05-6.540066493E-06-5.612671051E-06-6.614500949E-06 1.435975554E-06
1.131593147E-06 3.761050767E-04 1.278205579E-03-2.642814093E-03 5.625940229E-05
8.134842026E-05-1.056993523E-04-4.170943934E-04-1.372769561E-03 2.728393286E-03
1.130316576E-01-7.435640795E-03 2.480545848E-02
1 ATOM 1
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.783773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 614.7 ( 10.2 MIN)
TOTAL WALL CLOCK TIME= 619.5 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 614.7 ( 10.2 MIN)
TOTAL WALL CLOCK TIME= 619.5 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256482984 -155.8256482984 0.001029177 0.001721341 17703085 79773
2 1 0 -155.8256689335 -0.0000206351 0.000529866 0.000413828 16541291 127233
3 2 0 -155.8256684452 0.0000004883 0.000400537 0.000602186 15941827 147133
4 3 0 -155.8256702182 -0.0000017730 0.000099945 0.000156219 15669930 155717
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261873924 -0.0005171742 0.000811195 0.001468987 17703449 79766
6 5 0 -155.8261942204 -0.0000068280 0.000481345 0.000343959 16454290 130039
7 6 0 -155.8261945691 -0.0000003487 0.000231143 0.000221687 15706585 151771
8 7 0 -155.8261949138 -0.0000003447 0.000034765 0.000067243 15235805 165632
9 8 0 -155.8261949268 -0.0000000130 0.000016147 0.000039568 14593304 189064
10 9 0 -155.8261949318 -0.0000000049 0.000001247 0.000002128 13933277 203284
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261949318 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9923200141
TOTAL ELECTRON NUMBER = 30.0000055020
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 622.9 ( 10.4 MIN)
TOTAL WALL CLOCK TIME= 627.7 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 622.9 ( 10.4 MIN)
TOTAL WALL CLOCK TIME= 627.7 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 625.2 ( 10.4 MIN)
TOTAL WALL CLOCK TIME= 630.1 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 625.6 ( 10.4 MIN)
TOTAL WALL CLOCK TIME= 630.4 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.133377 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111880 -0.010455 0.021966 0.114494
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.007755819 -0.002064828 -0.000401935
2 H 0.001983604 -0.000184327 0.001343339
3 C 0.001123483 0.000157285 -0.000197118
4 H 0.000067879 0.000172292 -0.000249313
5 C -0.000191071 -0.000065918 0.000111955
6 H 0.000024188 -0.000072508 -0.000005161
7 H -0.000001753 0.000033145 0.000027915
8 C 0.004549804 0.001930487 -0.000618887
9 H 0.000181800 0.000093943 -0.000041127
10 H 0.000017884 0.000000428 0.000030331
$VIB
IVIB= 2 IATOM= 1 ICOORD= 1 E= -155.8261949318
-7.755819002E-03-2.064827932E-03-4.019352560E-04 1.983604460E-03-1.843272812E-04
1.343339087E-03 1.123482827E-03 1.572848514E-04-1.971175061E-04 6.787851291E-05
1.722923874E-04-2.493133965E-04-1.910705431E-04-6.591811125E-05 1.119548082E-04
2.418798479E-05-7.250804385E-05-5.160668396E-06-1.752518770E-06 3.314512507E-05
2.791537120E-05 4.549804152E-03 1.930487270E-03-6.188866043E-04 1.817997755E-04
9.394337261E-05-4.112665013E-05 1.788435112E-05 4.283612336E-07 3.033081468E-05
1.118796013E-01-1.045450643E-02 2.196649563E-02
1 ATOM 1
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.818112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 625.6 ( 10.4 MIN)
TOTAL WALL CLOCK TIME= 630.4 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 625.6 ( 10.4 MIN)
TOTAL WALL CLOCK TIME= 630.4 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256645515 -155.8256645515 0.000995154 0.001555679 17701277 79830
2 1 0 -155.8256830082 -0.0000184567 0.000730665 0.000321018 16524541 128125
3 2 0 -155.8256830020 0.0000000062 0.000385278 0.000431157 15838810 149709
4 3 0 -155.8256838783 -0.0000008763 0.000080449 0.000184968 15535326 159375
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262105353 -0.0005266570 0.000812524 0.001461856 17701265 79838
6 5 0 -155.8262173836 -0.0000068482 0.000488604 0.000362350 16451131 130135
7 6 0 -155.8262177401 -0.0000003566 0.000248323 0.000239813 15705888 151755
8 7 0 -155.8262180976 -0.0000003575 0.000038799 0.000067106 15243126 165422
9 8 0 -155.8262181111 -0.0000000135 0.000016718 0.000039221 14582413 189418
10 9 0 -155.8262181161 -0.0000000050 0.000001771 0.000002225 13936132 203357
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262181161 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9917759767
TOTAL ELECTRON NUMBER = 30.0000055057
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 633.8 ( 10.6 MIN)
TOTAL WALL CLOCK TIME= 638.7 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 633.8 ( 10.6 MIN)
TOTAL WALL CLOCK TIME= 638.7 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 636.1 ( 10.6 MIN)
TOTAL WALL CLOCK TIME= 641.0 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 636.5 ( 10.6 MIN)
TOTAL WALL CLOCK TIME= 641.4 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.014229 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.109311 -0.008505 0.028376 0.113253
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.002034563 -0.003096941 0.001813890
2 H -0.000124671 0.000436311 -0.000216078
3 C 0.000226030 0.001123842 -0.000762005
4 H 0.000008438 -0.000018745 0.000010535
5 C -0.000044154 0.000113592 -0.000259786
6 H -0.000024567 -0.000079838 -0.000063657
7 H 0.000030323 0.000058231 0.000048605
8 C 0.001812888 0.001520519 -0.000544495
9 H -0.000001677 -0.000083478 -0.000019693
10 H 0.000151952 0.000026508 -0.000007317
$VIB
IVIB= 2 IATOM= 1 ICOORD= 2 E= -155.8262181161
-2.034563115E-03-3.096940902E-03 1.813889621E-03-1.246710926E-04 4.363105881E-04
-2.160775628E-04 2.260299385E-04 1.123842320E-03-7.620050622E-04 8.438213552E-06
-1.874549366E-05 1.053476634E-05-4.415365853E-05 1.135921430E-04-2.597857127E-04
-2.456748830E-05-7.983765082E-05-6.365667836E-05 3.032348969E-05 5.823056793E-05
4.860510711E-05 1.812887975E-03 1.520519081E-03-5.444949131E-04-1.676710029E-06
-8.347833251E-05-1.969250992E-05 1.519524473E-04 2.650767880E-05-7.317055422E-06
1.093105567E-01-8.504914045E-03 2.837590990E-02
1 ATOM 1
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.390575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 636.5 ( 10.6 MIN)
TOTAL WALL CLOCK TIME= 641.4 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 636.5 ( 10.6 MIN)
TOTAL WALL CLOCK TIME= 641.4 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257472459 -155.8257472459 0.001321544 0.001557782 17704693 79742
2 1 0 -155.8257669293 -0.0000196835 0.000706346 0.000395588 16529117 127570
3 2 0 -155.8257672127 -0.0000002833 0.000359030 0.000438281 15908255 147812
4 3 0 -155.8257685131 -0.0000013004 0.000101378 0.000217342 15574059 158030
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262005844 -0.0004320713 0.000953487 0.001468748 17704782 79742
6 5 0 -155.8262075596 -0.0000069752 0.000441849 0.000347120 16459094 129948
7 6 0 -155.8262079299 -0.0000003703 0.000196204 0.000234207 15737635 150894
8 7 0 -155.8262082893 -0.0000003594 0.000034202 0.000050736 15322103 163622
9 8 0 -155.8262082985 -0.0000000092 0.000018428 0.000031085 14527725 189554
10 9 0 -155.8262083025 -0.0000000040 0.000002571 0.000005169 13762389 210066
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262083025 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9915055787
TOTAL ELECTRON NUMBER = 30.0000050836
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 644.7 ( 10.7 MIN)
TOTAL WALL CLOCK TIME= 649.6 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 644.7 ( 10.7 MIN)
TOTAL WALL CLOCK TIME= 649.7 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 647.0 ( 10.8 MIN)
TOTAL WALL CLOCK TIME= 652.0 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 647.3 ( 10.8 MIN)
TOTAL WALL CLOCK TIME= 652.3 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.029005 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110456 -0.006195 0.022355 0.112866
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000426635 0.001815970 -0.005094049
2 H 0.001338349 -0.000216559 0.001821305
3 C -0.000389069 -0.000770905 0.002006769
4 H 0.000008457 -0.000076091 0.000028749
5 C 0.000031269 -0.000188910 0.000224089
6 H 0.000009997 -0.000058169 -0.000038276
7 H -0.000014444 0.000029390 0.000009299
8 C -0.000518201 -0.000502766 0.001089082
9 H 0.000208769 0.000112720 -0.000054233
10 H -0.000248492 -0.000144680 0.000007266
$VIB
IVIB= 2 IATOM= 1 ICOORD= 3 E= -155.8262083025
-4.266349969E-04 1.815970268E-03-5.094049420E-03 1.338348773E-03-2.165591305E-04
1.821305094E-03-3.890692584E-04-7.709050203E-04 2.006768588E-03 8.456775171E-06
-7.609112245E-05 2.874853029E-05 3.126945525E-05-1.889100516E-04 2.240887176E-04
9.997292635E-06-5.816894364E-05-3.827567118E-05-1.444391822E-05 2.939036669E-05
9.298660370E-06-5.182009347E-04-5.027661318E-04 1.089081881E-03 2.087688901E-04
1.127200482E-04-5.423287870E-05-2.484920783E-04-1.446802823E-04 7.266499177E-06
1.104561410E-01-6.195415937E-03 2.235508612E-02
1 ATOM 2
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.279185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 647.3 ( 10.8 MIN)
TOTAL WALL CLOCK TIME= 652.3 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 647.3 ( 10.8 MIN)
TOTAL WALL CLOCK TIME= 652.4 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257210573 -155.8257210573 0.000865925 0.001492433 17703628 79762
2 1 0 -155.8257297240 -0.0000086667 0.000606275 0.000347759 16470086 129131
3 2 0 -155.8257295628 0.0000001612 0.000345858 0.000389630 15763601 151520
4 3 0 -155.8257305251 -0.0000009623 0.000071763 0.000116203 15439611 162429
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262156685 -0.0004851434 0.000871470 0.001469116 17703644 79770
6 5 0 -155.8262226031 -0.0000069346 0.000438764 0.000345964 16456631 129959
7 6 0 -155.8262229697 -0.0000003666 0.000206103 0.000227831 15718470 151367
8 7 0 -155.8262232996 -0.0000003299 0.000021338 0.000028805 15278350 164512
9 8 0 -155.8262233050 -0.0000000054 0.000015958 0.000018666 14438309 192006
10 9 0 -155.8262233066 -0.0000000016 0.000002658 0.000005433 13424062 218756
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262233066 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9925298227
TOTAL ELECTRON NUMBER = 30.0000053052
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 655.5 ( 10.9 MIN)
TOTAL WALL CLOCK TIME= 660.6 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 655.5 ( 10.9 MIN)
TOTAL WALL CLOCK TIME= 660.6 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 657.8 ( 11.0 MIN)
TOTAL WALL CLOCK TIME= 662.9 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 658.2 ( 11.0 MIN)
TOTAL WALL CLOCK TIME= 663.3 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135411 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113137 -0.009668 0.028096 0.116974
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.001984366 -0.000167394 0.001371050
2 H -0.002101116 0.000116463 -0.001501445
3 C -0.000064061 0.000022995 -0.000064139
4 H 0.000008013 -0.000010522 0.000001443
5 C -0.000031891 0.000023205 -0.000007006
6 H 0.000013928 -0.000000829 -0.000003660
7 H -0.000007368 0.000004735 0.000000957
8 C 0.000175718 -0.000009422 0.000210693
9 H 0.000026713 0.000044445 0.000001779
10 H -0.000004302 -0.000023677 -0.000009673
$VIB
IVIB= 2 IATOM= 2 ICOORD= 1 E= -155.8262233066
1.984365791E-03-1.673937363E-04 1.371049933E-03-2.101115987E-03 1.164633812E-04
-1.501445225E-03-6.406140960E-05 2.299545882E-05-6.413864280E-05 8.012838475E-06
-1.052177502E-05 1.442874060E-06-3.189064009E-05 2.320484897E-05-7.005911363E-06
1.392778232E-05-8.292718337E-07-3.659873226E-06-7.367737850E-06 4.735039479E-06
9.574975291E-07 1.757182006E-04-9.421896417E-06 2.106933132E-04 2.671316378E-05
4.444490483E-05 1.779217875E-06-4.302002598E-06-2.367695376E-05-9.673182591E-06
1.131368333E-01-9.667971334E-03 2.809605815E-02
1 ATOM 2
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -1.005597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 658.2 ( 11.0 MIN)
TOTAL WALL CLOCK TIME= 663.3 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 658.2 ( 11.0 MIN)
TOTAL WALL CLOCK TIME= 663.3 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257396771 -155.8257396771 0.000912381 0.001449871 17701933 79823
2 1 0 -155.8257479660 -0.0000082890 0.000477615 0.000353334 16462454 129663
3 2 0 -155.8257483542 -0.0000003882 0.000230795 0.000223741 15724217 151347
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262242433 -0.0004758890 0.000872702 0.001451615 17702138 79824
5 4 0 -155.8262310913 -0.0000068481 0.000530820 0.000362834 16452798 130127
6 5 0 -155.8262314548 -0.0000003635 0.000277474 0.000248813 15717380 151364
7 6 0 -155.8262318323 -0.0000003775 0.000044732 0.000053260 15279311 164822
8 7 0 -155.8262318428 -0.0000000105 0.000016745 0.000026844 14511484 190583
9 8 0 -155.8262318469 -0.0000000041 0.000002720 0.000002712 13840825 205752
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262318469 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9913228889
TOTAL ELECTRON NUMBER = 30.0000053722
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 666.2 ( 11.1 MIN)
TOTAL WALL CLOCK TIME= 671.4 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 666.2 ( 11.1 MIN)
TOTAL WALL CLOCK TIME= 671.4 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 668.5 ( 11.1 MIN)
TOTAL WALL CLOCK TIME= 673.7 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 668.9 ( 11.1 MIN)
TOTAL WALL CLOCK TIME= 674.0 SECONDS, CPU UTILIZATION IS 99.23%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012195 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112423 -0.012951 0.024572 0.115803
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000206892 0.000416484 -0.000220544
2 H 0.000131755 -0.000376065 0.000318291
3 C -0.000117704 0.000023111 -0.000143832
4 H 0.000020714 -0.000002962 0.000000283
5 C -0.000003322 -0.000000480 -0.000015567
6 H 0.000015195 0.000008254 -0.000003918
7 H -0.000009237 -0.000003567 -0.000000408
8 C 0.000136987 -0.000037309 0.000071098
9 H 0.000059079 -0.000078375 -0.000039011
10 H -0.000026574 0.000050908 0.000033608
$VIB
IVIB= 2 IATOM= 2 ICOORD= 2 E= -155.8262318469
-2.068924708E-04 4.164844562E-04-2.205440689E-04 1.317551511E-04-3.760648756E-04
3.182912567E-04-1.177042619E-04 2.311120875E-05-1.438322335E-04 2.071443606E-05
-2.961538178E-06 2.832650141E-07-3.322171057E-06-4.799263362E-07-1.556695121E-05
1.519499862E-05 8.253841077E-06-3.917588526E-06-9.237328051E-06-3.567384048E-06
-4.084992053E-07 1.369866789E-04-3.730885330E-05 7.109821053E-05 5.907853174E-05
-7.837497053E-05-3.901120847E-05-2.657356452E-05 5.090804187E-05 3.360781758E-05
1.124225308E-01-1.295123116E-02 2.457191644E-02
1 ATOM 2
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.792099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 668.9 ( 11.1 MIN)
TOTAL WALL CLOCK TIME= 674.1 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 668.9 ( 11.1 MIN)
TOTAL WALL CLOCK TIME= 674.1 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257124759 -155.8257124759 0.000805170 0.001502576 17703938 79758
2 1 0 -155.8257210636 -0.0000085877 0.000568385 0.000339419 16470006 129204
3 2 0 -155.8257209568 0.0000001068 0.000335033 0.000356439 15759898 151543
4 3 0 -155.8257218179 -0.0000008611 0.000069191 0.000116193 15416513 162904
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262166911 -0.0004948732 0.000873112 0.001470105 17704096 79764
6 5 0 -155.8262236220 -0.0000069309 0.000432681 0.000342148 16456876 129989
7 6 0 -155.8262239877 -0.0000003657 0.000199503 0.000224199 15719245 151357
8 7 0 -155.8262243159 -0.0000003282 0.000022443 0.000029485 15280545 164458
9 8 0 -155.8262243213 -0.0000000054 0.000015545 0.000018410 14436324 191881
10 9 0 -155.8262243230 -0.0000000017 0.000002655 0.000006112 13457844 218335
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262243230 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9924665141
TOTAL ELECTRON NUMBER = 30.0000054137
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.18 TOTAL CPU TIME= 677.1 ( 11.3 MIN)
TOTAL WALL CLOCK TIME= 682.3 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 677.1 ( 11.3 MIN)
TOTAL WALL CLOCK TIME= 682.3 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 679.4 ( 11.3 MIN)
TOTAL WALL CLOCK TIME= 684.6 SECONDS, CPU UTILIZATION IS 99.23%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 679.8 ( 11.3 MIN)
TOTAL WALL CLOCK TIME= 685.0 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031039 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114466 -0.011829 0.026521 0.118092
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.001365958 -0.000249262 0.001842322
2 H -0.001489912 0.000314021 -0.001888195
3 C 0.000208697 -0.000013303 0.000124140
4 H 0.000010756 -0.000002552 -0.000010820
5 C -0.000053079 -0.000012396 0.000039649
6 H 0.000020669 -0.000018427 -0.000004287
7 H -0.000005021 0.000005787 0.000001276
8 C -0.000048284 -0.000001006 -0.000086803
9 H 0.000004842 -0.000054586 -0.000026182
10 H -0.000014625 0.000031725 0.000008899
$VIB
IVIB= 2 IATOM= 2 ICOORD= 3 E= -155.8262243230
1.365957829E-03-2.492623763E-04 1.842321981E-03-1.489912423E-03 3.140207725E-04
-1.888195369E-03 2.086973494E-04-1.330326281E-05 1.241400975E-04 1.075595728E-05
-2.551521245E-06-1.081972751E-05-5.307932657E-05-1.239648715E-05 3.964878360E-05
2.066851002E-05-1.842668143E-05-4.287428627E-06-5.021469475E-06 5.786741056E-06
1.276439095E-06-4.828362366E-05-1.005779933E-06-8.680255542E-05 4.842066593E-06
-5.458592018E-05-2.618171437E-05-1.462486965E-05 3.172451543E-05 8.899493967E-06
1.144661852E-01-1.182919365E-02 2.652140318E-02
1 ATOM 3
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.436062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 679.8 ( 11.3 MIN)
TOTAL WALL CLOCK TIME= 685.0 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 679.8 ( 11.3 MIN)
TOTAL WALL CLOCK TIME= 685.0 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256805101 -155.8256805101 0.001090150 0.001551787 17704085 79747
2 1 0 -155.8257004821 -0.0000199721 0.000658475 0.000461801 16547483 126700
3 2 0 -155.8257002700 0.0000002121 0.000362946 0.000688395 15896081 148750
4 3 0 -155.8257015964 -0.0000013264 0.000115911 0.000163854 15600490 157859
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261907989 -0.0004892025 0.000873220 0.001448146 17704208 79751
6 5 0 -155.8261977134 -0.0000069145 0.000494825 0.000348148 16455625 130008
7 6 0 -155.8261980820 -0.0000003686 0.000250502 0.000229108 15715913 151535
8 7 0 -155.8261984332 -0.0000003512 0.000035102 0.000057015 15252947 165263
9 8 0 -155.8261984429 -0.0000000097 0.000016683 0.000036661 14551898 190389
10 9 0 -155.8261984474 -0.0000000045 0.000001972 0.000002452 13884767 204774
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261984474 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9921833649
TOTAL ELECTRON NUMBER = 30.0000051849
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 688.0 ( 11.5 MIN)
TOTAL WALL CLOCK TIME= 693.3 SECONDS, CPU UTILIZATION IS 99.23%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 688.0 ( 11.5 MIN)
TOTAL WALL CLOCK TIME= 693.3 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 690.3 ( 11.5 MIN)
TOTAL WALL CLOCK TIME= 695.6 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 690.7 ( 11.5 MIN)
TOTAL WALL CLOCK TIME= 696.0 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.133377 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.109153 -0.010888 0.030348 0.113815
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.001100504 0.000202327 -0.000379411
2 H -0.000053505 -0.000122195 0.000207998
3 C -0.007046405 0.001722115 -0.000306821
4 H 0.002996978 -0.000141171 -0.000775976
5 C 0.002865652 -0.001768839 0.001441933
6 H -0.000065332 0.000076745 -0.000076588
7 H 0.000161352 -0.000186453 0.000158290
8 C 0.000020061 0.000187594 -0.000269613
9 H 0.000001638 -0.000034219 -0.000016717
10 H 0.000019057 0.000064096 0.000016903
$VIB
IVIB= 2 IATOM= 3 ICOORD= 1 E= -155.8261984474
1.100504476E-03 2.023265389E-04-3.794107104E-04-5.350524192E-05-1.221946663E-04
2.079983425E-04-7.046405218E-03 1.722114710E-03-3.068209611E-04 2.996977695E-03
-1.411706604E-04-7.759756517E-04 2.865652241E-03-1.768838913E-03 1.441933302E-03
-6.533204846E-05 7.674495560E-05-7.658791501E-05 1.613520997E-04-1.864531382E-04
1.582902725E-04 2.006087953E-05 1.875938699E-04-2.696126227E-04 1.637715796E-06
-3.421893655E-05-1.671706974E-05 1.905740224E-05 6.409624062E-05 1.690301388E-05
1.091528702E-01-1.088837036E-02 3.034817328E-02
1 ATOM 3
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.599240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 690.7 ( 11.5 MIN)
TOTAL WALL CLOCK TIME= 696.0 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 690.7 ( 11.5 MIN)
TOTAL WALL CLOCK TIME= 696.0 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257394937 -155.8257394937 0.001090190 0.001607276 17703674 79765
2 1 0 -155.8257574035 -0.0000179097 0.001014848 0.000402472 16537060 127891
3 2 0 -155.8257576504 -0.0000002469 0.000487791 0.000513559 15908094 147137
4 3 0 -155.8257592108 -0.0000015604 0.000122427 0.000223864 15612136 157092
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262074612 -0.0004482503 0.000876915 0.001473779 17703560 79771
6 5 0 -155.8262144144 -0.0000069532 0.000432849 0.000350271 16455757 130061
7 6 0 -155.8262147854 -0.0000003710 0.000198296 0.000229002 15724509 151265
8 7 0 -155.8262151240 -0.0000003386 0.000025659 0.000030256 15291937 164242
9 8 0 -155.8262151297 -0.0000000057 0.000016644 0.000022211 14454284 191429
10 9 0 -155.8262151320 -0.0000000024 0.000002368 0.000005821 13547107 216436
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262151320 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9909962722
TOTAL ELECTRON NUMBER = 30.0000051267
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 698.9 ( 11.6 MIN)
TOTAL WALL CLOCK TIME= 704.2 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 698.9 ( 11.6 MIN)
TOTAL WALL CLOCK TIME= 704.3 SECONDS, CPU UTILIZATION IS 99.23%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 701.2 ( 11.7 MIN)
TOTAL WALL CLOCK TIME= 706.6 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 701.5 ( 11.7 MIN)
TOTAL WALL CLOCK TIME= 706.9 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.014229 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114611 -0.008865 0.028780 0.118501
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000133766 0.001095379 -0.000768052
2 H 0.000027414 0.000014696 -0.000017906
3 C 0.001673543 -0.003725797 0.002657110
4 H -0.000160424 0.000418523 -0.000027624
5 C -0.001687167 0.002153389 -0.001525560
6 H -0.000104792 0.000043930 -0.000068585
7 H -0.000031411 -0.000047791 -0.000045381
8 C 0.000147236 0.000082344 -0.000202334
9 H -0.000042565 0.000063068 0.000036244
10 H 0.000044400 -0.000097743 -0.000037912
$VIB
IVIB= 2 IATOM= 3 ICOORD= 2 E= -155.8262151320
1.337655347E-04 1.095379346E-03-7.680516011E-04 2.741381487E-05 1.469647856E-05
-1.790620227E-05 1.673543305E-03-3.725796589E-03 2.657109965E-03-1.604240832E-04
4.185230404E-04-2.762399728E-05-1.687166800E-03 2.153388819E-03-1.525560062E-03
-1.047920655E-04 4.393034803E-05-6.858543393E-05-3.141082782E-05-4.779066855E-05
-4.538145896E-05 1.472361259E-04 8.234392236E-05-2.023335354E-04-4.256451066E-05
6.306831998E-05 3.624432165E-05 4.439950606E-05-9.774301737E-05-3.791199575E-05
1.146109450E-01-8.864962059E-03 2.878048433E-02
1 ATOM 3
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.894553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 701.5 ( 11.7 MIN)
TOTAL WALL CLOCK TIME= 706.9 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 701.5 ( 11.7 MIN)
TOTAL WALL CLOCK TIME= 706.9 SECONDS, CPU UTILIZATION IS 99.23%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256462987 -155.8256462987 0.001288677 0.001953114 17700758 79829
2 1 0 -155.8256669476 -0.0000206489 0.000924175 0.000380696 16550524 127208
3 2 0 -155.8256666478 0.0000002998 0.000472354 0.000565574 15921595 147848
4 3 0 -155.8256682774 -0.0000016295 0.000089523 0.000206503 15642632 156509
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262009965 -0.0005327191 0.000891947 0.001444073 17700740 79839
6 5 0 -155.8262078186 -0.0000068222 0.000527413 0.000342486 16451130 130084
7 6 0 -155.8262081668 -0.0000003481 0.000272093 0.000237476 15711047 151718
8 7 0 -155.8262085414 -0.0000003746 0.000037424 0.000070867 15262609 165300
9 8 0 -155.8262085577 -0.0000000163 0.000018651 0.000038551 14605006 188686
10 9 0 -155.8262085628 -0.0000000051 0.000002657 0.000002251 13942694 203047
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262085628 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9917804644
TOTAL ELECTRON NUMBER = 30.0000054187
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 709.7 ( 11.8 MIN)
TOTAL WALL CLOCK TIME= 715.2 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 709.8 ( 11.8 MIN)
TOTAL WALL CLOCK TIME= 715.2 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 712.1 ( 11.9 MIN)
TOTAL WALL CLOCK TIME= 717.5 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 712.4 ( 11.9 MIN)
TOTAL WALL CLOCK TIME= 717.9 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.029005 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114953 -0.006730 0.025444 0.117928
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000195132 -0.000768156 0.001976606
2 H -0.000041460 -0.000134862 0.000135482
3 C -0.000278627 0.002673842 -0.005015457
4 H -0.000758486 -0.000006186 0.000779128
5 C 0.001322481 -0.001554030 0.002078636
6 H 0.000197100 -0.000171103 0.000081617
7 H -0.000077677 0.000078851 -0.000073011
8 C -0.000199033 -0.000097352 0.000054256
9 H 0.000012199 0.000006274 0.000005364
10 H 0.000018635 -0.000027278 -0.000022622
$VIB
IVIB= 2 IATOM= 3 ICOORD= 3 E= -155.8262085628
-1.951315305E-04-7.681559191E-04 1.976605813E-03-4.146044825E-05-1.348624143E-04
1.354820648E-04-2.786271603E-04 2.673842317E-03-5.015456739E-03-7.584862080E-04
-6.186467749E-06 7.791275226E-04 1.322481430E-03-1.554030061E-03 2.078636364E-03
1.970998173E-04-1.711028067E-04 8.161730405E-05-7.767666557E-05 7.885116847E-05
-7.301068113E-05-1.990330382E-04-9.735244236E-05 5.425552530E-05 1.219898813E-05
6.274380724E-06 5.364498134E-06 1.863481528E-05-2.727775532E-05-2.262167166E-05
1.149532689E-01-6.730345944E-03 2.544428168E-02
1 ATOM 4
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.399625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 712.4 ( 11.9 MIN)
TOTAL WALL CLOCK TIME= 717.9 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 712.4 ( 11.9 MIN)
TOTAL WALL CLOCK TIME= 717.9 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257114901 -155.8257114901 0.000928324 0.001473621 17703724 79746
2 1 0 -155.8257212429 -0.0000097528 0.000557528 0.000349124 16477612 129011
3 2 0 -155.8257209415 0.0000003014 0.000321303 0.000520675 15827635 149837
4 3 0 -155.8257222659 -0.0000013244 0.000092389 0.000128610 15528064 160042
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262099039 -0.0004876380 0.000918161 0.001464782 17703857 79751
6 5 0 -155.8262168317 -0.0000069279 0.000444519 0.000338798 16456764 129939
7 6 0 -155.8262171953 -0.0000003636 0.000207221 0.000223459 15719113 151342
8 7 0 -155.8262175256 -0.0000003303 0.000019029 0.000030828 15280704 164480
9 8 0 -155.8262175309 -0.0000000053 0.000015289 0.000015941 14443890 191892
10 9 0 -155.8262175324 -0.0000000014 0.000003320 0.000006270 13426594 218851
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262175324 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9928697280
TOTAL ELECTRON NUMBER = 30.0000053999
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 720.6 ( 12.0 MIN)
TOTAL WALL CLOCK TIME= 726.2 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 720.6 ( 12.0 MIN)
TOTAL WALL CLOCK TIME= 726.2 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 722.9 ( 12.0 MIN)
TOTAL WALL CLOCK TIME= 728.5 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 723.3 ( 12.1 MIN)
TOTAL WALL CLOCK TIME= 728.8 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135411 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114818 -0.010588 0.024300 0.117838
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000040510 -0.000025478 0.000001723
2 H 0.000010103 0.000010035 0.000003343
3 C 0.003082438 -0.000172378 -0.000795712
4 H -0.003264591 0.000216714 0.000873356
5 C 0.000147161 -0.000002468 -0.000080296
6 H 0.000006946 0.000008127 0.000007355
7 H -0.000004904 -0.000033486 0.000012326
8 C -0.000021095 0.000007759 -0.000030127
9 H 0.000002612 -0.000009557 0.000003921
10 H 0.000000819 0.000000731 0.000004111
$VIB
IVIB= 2 IATOM= 4 ICOORD= 1 E= -155.8262175324
4.050975806E-05-2.547800389E-05 1.722848130E-06 1.010250486E-05 1.003519788E-05
3.342650343E-06 3.082438339E-03-1.723783410E-04-7.957117873E-04-3.264590940E-03
2.167141660E-04 8.733557300E-04 1.471610549E-04-2.467965771E-06-8.029550031E-05
6.946382823E-06 8.127164647E-06 7.355129955E-06-4.903790661E-06-3.348554040E-05
1.232573000E-05-2.109460164E-05 7.758635823E-06-3.012671950E-05 2.612357904E-06
-9.556617335E-06 3.921269703E-06 8.189347507E-07 7.313040147E-07 4.110648999E-06
1.148176507E-01-1.058810189E-02 2.430009714E-02
1 ATOM 4
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.479515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 723.3 ( 12.1 MIN)
TOTAL WALL CLOCK TIME= 728.8 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 723.3 ( 12.1 MIN)
TOTAL WALL CLOCK TIME= 728.9 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257303637 -155.8257303637 0.000897236 0.001459566 17702726 79791
2 1 0 -155.8257388757 -0.0000085120 0.000470544 0.000350733 16474253 129433
3 2 0 -155.8257392484 -0.0000003727 0.000237843 0.000234437 15727103 151275
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262241354 -0.0004848870 0.000861557 0.001450837 17702934 79786
5 4 0 -155.8262309702 -0.0000068348 0.000547341 0.000370524 16453046 130109
6 5 0 -155.8262313202 -0.0000003500 0.000289261 0.000261377 15725542 151225
7 6 0 -155.8262317139 -0.0000003937 0.000045341 0.000077086 15304540 164578
8 7 0 -155.8262317284 -0.0000000146 0.000015052 0.000033938 14541319 189545
9 8 0 -155.8262317322 -0.0000000038 0.000001901 0.000002219 13840895 206050
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262317322 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9913684518
TOTAL ELECTRON NUMBER = 30.0000053876
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 731.3 ( 12.2 MIN)
TOTAL WALL CLOCK TIME= 736.9 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 731.3 ( 12.2 MIN)
TOTAL WALL CLOCK TIME= 736.9 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 733.6 ( 12.2 MIN)
TOTAL WALL CLOCK TIME= 739.2 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 734.0 ( 12.2 MIN)
TOTAL WALL CLOCK TIME= 739.6 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012195 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111870 -0.012845 0.024846 0.115314
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000164253 -0.000034438 -0.000065473
2 H 0.000009480 0.000003900 0.000008014
3 C -0.000141279 0.000437213 -0.000005778
4 H 0.000236275 -0.000391610 0.000094745
5 C -0.000237592 -0.000013937 0.000033299
6 H 0.000035178 0.000042453 0.000034435
7 H -0.000052158 -0.000053720 -0.000066687
8 C -0.000018502 0.000011874 -0.000039550
9 H 0.000003549 -0.000011220 0.000002518
10 H 0.000000797 0.000009484 0.000004478
$VIB
IVIB= 2 IATOM= 4 ICOORD= 2 E= -155.8262317322
1.642529921E-04-3.443750693E-05-6.547334636E-05 9.479520812E-06 3.900382986E-06
8.013869415E-06-1.412790106E-04 4.372125405E-04-5.777807367E-06 2.362746357E-04
-3.916098705E-04 9.474530782E-05-2.375921537E-04-1.393690697E-05 3.329903392E-05
3.517827803E-05 4.245312850E-05 3.443452722E-05-5.215818173E-05-5.372008339E-05
-6.668730976E-05-1.850205724E-05 1.187400097E-05-3.954955194E-05 3.549408943E-06
-1.121985304E-05 2.517640907E-06 7.965676077E-07 9.484167838E-06 4.477636147E-06
1.118701648E-01-1.284549820E-02 2.484566643E-02
1 ATOM 4
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.499324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 734.0 ( 12.2 MIN)
TOTAL WALL CLOCK TIME= 739.6 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 734.0 ( 12.2 MIN)
TOTAL WALL CLOCK TIME= 739.6 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257265551 -155.8257265551 0.000919845 0.001454700 17701714 79835
2 1 0 -155.8257351139 -0.0000085587 0.000473248 0.000388169 16484107 129102
3 2 0 -155.8257355231 -0.0000004093 0.000226396 0.000252992 15754808 150524
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262223671 -0.0004868440 0.000884313 0.001463977 17701765 79843
5 4 0 -155.8262291640 -0.0000067969 0.000486651 0.000372538 16451574 130115
6 5 0 -155.8262294482 -0.0000002842 0.000223448 0.000262762 15750677 150626
7 6 0 -155.8262299100 -0.0000004618 0.000076533 0.000084385 15384572 162607
8 7 0 -155.8262299470 -0.0000000369 0.000019001 0.000024761 14569425 188580
9 8 0 -155.8262299503 -0.0000000034 0.000003728 0.000005043 13880609 206280
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262299503 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9910215221
TOTAL ELECTRON NUMBER = 30.0000053564
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 7.99 TOTAL CPU TIME= 742.0 ( 12.4 MIN)
TOTAL WALL CLOCK TIME= 747.7 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 742.0 ( 12.4 MIN)
TOTAL WALL CLOCK TIME= 747.7 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 744.3 ( 12.4 MIN)
TOTAL WALL CLOCK TIME= 750.0 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 744.7 ( 12.4 MIN)
TOTAL WALL CLOCK TIME= 750.4 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031039 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110837 -0.011652 0.024716 0.114155
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000259152 -0.000005862 0.000039069
2 H 0.000021571 0.000006748 -0.000000307
3 C -0.000784369 -0.000010224 0.000783775
4 H 0.000873567 0.000095685 -0.000750220
5 C 0.000137759 -0.000022759 -0.000092880
6 H 0.000027745 0.000035107 0.000013241
7 H -0.000001223 -0.000066887 -0.000023534
8 C -0.000009796 -0.000013312 0.000027995
9 H 0.000001481 -0.000003245 0.000003387
10 H -0.000007582 -0.000015252 -0.000000526
$VIB
IVIB= 2 IATOM= 4 ICOORD= 3 E= -155.8262299503
-2.591524908E-04-5.862485520E-06 3.906948665E-05 2.157139035E-05 6.748173952E-06
-3.074024259E-07-7.843688822E-04-1.022355586E-05 7.837745065E-04 8.735665915E-04
9.568540165E-05-7.502204820E-04 1.377590153E-04-2.275875952E-05-9.288035044E-05
2.774498540E-05 3.510707080E-05 1.324141927E-05-1.223433171E-06-6.688700112E-05
-2.353365937E-05-9.796145055E-06-1.331226338E-05 2.799523090E-05 1.481024956E-06
-3.244624324E-06 3.387436574E-06-7.582056358E-06-1.525195666E-05-5.261856956E-07
1.108365008E-01-1.165174215E-02 2.471639806E-02
1 ATOM 5
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.153450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 744.7 ( 12.4 MIN)
TOTAL WALL CLOCK TIME= 750.4 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 744.7 ( 12.4 MIN)
TOTAL WALL CLOCK TIME= 750.4 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257165524 -155.8257165524 0.001067661 0.001881314 17702641 79806
2 1 0 -155.8257342210 -0.0000176686 0.000894509 0.000468153 16528188 127453
3 2 0 -155.8257346325 -0.0000004115 0.000462010 0.000367249 15892831 146494
4 3 0 -155.8257356969 -0.0000010644 0.000114129 0.000139214 15561689 157546
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261913979 -0.0004557010 0.000828738 0.001457906 17702492 79819
6 5 0 -155.8261984230 -0.0000070251 0.000494319 0.000351133 16456792 129980
7 6 0 -155.8261987656 -0.0000003426 0.000249619 0.000235120 15708920 151697
8 7 0 -155.8261991409 -0.0000003753 0.000042811 0.000084102 15254674 165327
9 8 0 -155.8261991623 -0.0000000214 0.000016800 0.000040238 14656311 187255
10 9 0 -155.8261991677 -0.0000000054 0.000001309 0.000001976 13981707 201919
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261991677 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9907937188
TOTAL ELECTRON NUMBER = 30.0000054337
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.18 TOTAL CPU TIME= 752.9 ( 12.5 MIN)
TOTAL WALL CLOCK TIME= 758.6 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 752.9 ( 12.5 MIN)
TOTAL WALL CLOCK TIME= 758.6 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 755.2 ( 12.6 MIN)
TOTAL WALL CLOCK TIME= 761.0 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.35 TOTAL CPU TIME= 755.5 ( 12.6 MIN)
TOTAL WALL CLOCK TIME= 761.3 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.133377 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112596 -0.008977 0.028647 0.116529
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000176717 -0.000037098 0.000065527
2 H 0.000012074 0.000027174 -0.000018439
3 C 0.002880473 -0.001645565 0.001310168
4 H 0.000187924 -0.000213508 0.000162370
5 C -0.006896799 0.001852271 0.000159167
6 H 0.000845794 0.000358292 -0.000759936
7 H 0.003107176 -0.000383321 -0.000872732
8 C 0.000040183 0.000044032 -0.000054242
9 H -0.000005903 0.000012432 0.000011720
10 H 0.000005795 -0.000014709 -0.000003601
$VIB
IVIB= 2 IATOM= 5 ICOORD= 1 E= -155.8261991677
-1.767173002E-04-3.709820193E-05 6.552657060E-05 1.207417829E-05 2.717384664E-05
-1.843929730E-05 2.880472617E-03-1.645565303E-03 1.310167707E-03 1.879242371E-04
-2.135080229E-04 1.623696840E-04-6.896798756E-03 1.852271051E-03 1.591673436E-04
8.457939518E-04 3.582924992E-04-7.599362755E-04 3.107175879E-03-3.833206710E-04
-8.727322432E-04 4.018283108E-05 4.403225870E-05-5.424204955E-05-5.903016908E-06
1.243161007E-05 1.171979517E-05 5.795379210E-06-1.470906684E-05-3.601234785E-06
1.125956761E-01-8.976972567E-03 2.864679957E-02
1 ATOM 5
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.032156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 755.5 ( 12.6 MIN)
TOTAL WALL CLOCK TIME= 761.3 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 755.6 ( 12.6 MIN)
TOTAL WALL CLOCK TIME= 761.3 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256928681 -155.8256928681 0.000944228 0.001540609 17706171 79738
2 1 0 -155.8257099560 -0.0000170879 0.000504846 0.000315275 16522283 127620
3 2 0 -155.8257100836 -0.0000001277 0.000286636 0.000368174 15819820 150769
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262074138 -0.0004973302 0.000856354 0.001413730 17706018 79745
5 4 0 -155.8262139943 -0.0000065806 0.000624012 0.000314664 16457368 129973
6 5 0 -155.8262138776 0.0000001167 0.000302468 0.000485911 15766497 151227
7 6 0 -155.8262148846 -0.0000010070 0.000077948 0.000134523 15482529 161098
8 7 0 -155.8262149508 -0.0000000661 0.000014596 0.000021917 14844459 179331
9 8 0 -155.8262149536 -0.0000000028 0.000001814 0.000002370 13962796 202359
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262149536 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9921083866
TOTAL ELECTRON NUMBER = 30.0000054560
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 763.6 ( 12.7 MIN)
TOTAL WALL CLOCK TIME= 769.4 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 763.6 ( 12.7 MIN)
TOTAL WALL CLOCK TIME= 769.4 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 765.9 ( 12.8 MIN)
TOTAL WALL CLOCK TIME= 771.7 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 766.2 ( 12.8 MIN)
TOTAL WALL CLOCK TIME= 772.1 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.014229 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113474 -0.003597 0.027375 0.116785
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000084532 0.000088264 -0.000188050
2 H 0.000033170 -0.000003191 -0.000011712
3 C -0.001766637 0.002173309 -0.001568908
4 H 0.000005198 -0.000024011 -0.000032728
5 C 0.001856672 -0.003760583 0.002986346
6 H 0.000407010 0.001040714 -0.001216846
7 H -0.000400316 0.000487065 0.000033699
8 C -0.000051985 0.000008488 -0.000008165
9 H 0.000003511 -0.000001459 0.000002741
10 H -0.000002091 -0.000008596 0.000003621
$VIB
IVIB= 2 IATOM= 5 ICOORD= 2 E= -155.8262149536
-8.453214103E-05 8.826444925E-05-1.880498341E-04 3.316998640E-05-3.191294696E-06
-1.171167758E-05-1.766636524E-03 2.173309316E-03-1.568907569E-03 5.197980700E-06
-2.401145394E-05-3.272794033E-05 1.856671984E-03-3.760583143E-03 2.986345694E-03
4.070100749E-04 1.040714288E-03-1.216845623E-03-4.003159176E-04 4.870653092E-04
3.369933745E-05-5.198525424E-05 8.487791219E-06-8.164577325E-06 3.511150502E-06
-1.459281431E-06 2.740928255E-06-2.091339427E-06-8.595979965E-06 3.621262383E-06
1.134742033E-01-3.597211079E-03 2.737468563E-02
1 ATOM 5
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.222893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 766.2 ( 12.8 MIN)
TOTAL WALL CLOCK TIME= 772.1 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 766.3 ( 12.8 MIN)
TOTAL WALL CLOCK TIME= 772.1 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257018517 -155.8257018517 0.000989017 0.001358944 17698679 79881
2 1 0 -155.8257184248 -0.0000165731 0.000830751 0.000401245 16515006 127791
3 2 0 -155.8257187827 -0.0000003579 0.000415873 0.000355179 15865475 147275
4 3 0 -155.8257197125 -0.0000009297 0.000104280 0.000122506 15510476 158761
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261988281 -0.0004791157 0.000835673 0.001452897 17698447 79895
6 5 0 -155.8262057300 -0.0000069019 0.000487095 0.000352691 16448199 130166
7 6 0 -155.8262060688 -0.0000003388 0.000244251 0.000231575 15699708 151892
8 7 0 -155.8262064392 -0.0000003704 0.000043258 0.000083810 15248347 165477
9 8 0 -155.8262064602 -0.0000000211 0.000016647 0.000040035 14643630 187435
10 9 0 -155.8262064655 -0.0000000053 0.000001302 0.000001935 13968266 202116
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262064655 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9908099576
TOTAL ELECTRON NUMBER = 30.0000054199
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 774.4 ( 12.9 MIN)
TOTAL WALL CLOCK TIME= 780.4 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 774.4 ( 12.9 MIN)
TOTAL WALL CLOCK TIME= 780.4 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 776.8 ( 12.9 MIN)
TOTAL WALL CLOCK TIME= 782.7 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 777.1 ( 13.0 MIN)
TOTAL WALL CLOCK TIME= 783.1 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.029005 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113987 -0.008625 0.029003 0.117935
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000095730 -0.000282446 0.000226506
2 H 0.000006252 -0.000015911 0.000043226
3 C 0.001411885 -0.001519461 0.002063196
4 H -0.000068862 0.000025426 -0.000099438
5 C 0.000119838 0.002995332 -0.005462398
6 H -0.000797359 -0.001233584 0.002483623
7 H -0.000822383 0.000006138 0.000760234
8 C 0.000063576 0.000025235 -0.000021351
9 H -0.000002417 -0.000007145 0.000000377
10 H -0.000006260 0.000006415 0.000006025
$VIB
IVIB= 2 IATOM= 5 ICOORD= 3 E= -155.8262064655
9.572972256E-05-2.824457575E-04 2.265058583E-04 6.251958706E-06-1.591124036E-05
4.322588961E-05 1.411884943E-03-1.519460569E-03 2.063195597E-03-6.886167462E-05
2.542625687E-05-9.943783889E-05 1.198381572E-04 2.995332430E-03-5.462397770E-03
-7.973594596E-04-1.233584135E-03 2.483622950E-03-8.223825310E-04 6.137613254E-06
7.602338435E-04 6.357576670E-05 2.523511139E-05-2.135051140E-05-2.416750181E-06
-7.144631431E-06 3.770461057E-07-6.260132573E-06 6.414922459E-06 6.024936567E-06
1.139873696E-01-8.624885645E-03 2.900347326E-02
1 ATOM 6
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.454242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 777.1 ( 13.0 MIN)
TOTAL WALL CLOCK TIME= 783.1 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 777.1 ( 13.0 MIN)
TOTAL WALL CLOCK TIME= 783.1 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257252439 -155.8257252439 0.000909436 0.001448405 17702876 79784
2 1 0 -155.8257334543 -0.0000082103 0.000493956 0.000319986 16467056 129381
3 2 0 -155.8257336756 -0.0000002214 0.000260857 0.000249012 15724646 151490
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262224211 -0.0004887455 0.000856815 0.001451190 17703107 79783
5 4 0 -155.8262291976 -0.0000067765 0.000564098 0.000380360 16452555 130063
6 5 0 -155.8262294540 -0.0000002565 0.000290531 0.000280880 15747906 150938
7 6 0 -155.8262299356 -0.0000004815 0.000079011 0.000113399 15385344 163174
8 7 0 -155.8262299706 -0.0000000350 0.000020548 0.000023969 14595993 187862
9 8 0 -155.8262299736 -0.0000000030 0.000002591 0.000004066 13829090 206909
10 9 0 -155.8262299737 -0.0000000001 0.000001353 0.000003415 12867419 235010
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.0 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262299737 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9918512802
TOTAL ELECTRON NUMBER = 30.0000054276
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.16 TOTAL CPU TIME= 786.3 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 792.3 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 786.3 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 792.3 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 788.6 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 794.6 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 789.0 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 795.0 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135411 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110760 -0.009965 0.024433 0.113860
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000003272 -0.000059326 0.000001717
2 H 0.000015134 0.000003203 0.000012391
3 C -0.000074199 -0.000108428 0.000175758
4 H 0.000005931 0.000016244 0.000009092
5 C 0.000794537 0.000400697 -0.000793857
6 H -0.000762280 -0.000382229 0.000807376
7 H 0.000033935 0.000128372 -0.000212880
8 C -0.000005009 0.000012315 -0.000005933
9 H 0.000000440 -0.000010159 0.000002056
10 H -0.000005217 -0.000000691 0.000004279
$VIB
IVIB= 2 IATOM= 6 ICOORD= 1 E= -155.8262299737
-3.271967974E-06-5.932569683E-05 1.717395658E-06 1.513418432E-05 3.203387416E-06
1.239054630E-05-7.419853539E-05-1.084278982E-04 1.757582694E-04 5.930905916E-06
1.624445406E-05 9.092091281E-06 7.945372424E-04 4.006973830E-04-7.938568795E-04
-7.622804504E-04-3.822291334E-04 8.073755984E-04 3.393493129E-05 1.283723979E-04
-2.128796094E-04-5.009034813E-06 1.231535076E-05-5.933331610E-06 4.401910728E-07
-1.015936059E-05 2.056466627E-06-5.217466445E-06-6.908840248E-07 4.279452796E-06
1.107604399E-01-9.965033094E-03 2.443314069E-02
1 ATOM 6
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.003674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 789.0 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 795.0 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 789.0 ( 13.1 MIN)
TOTAL WALL CLOCK TIME= 795.0 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257333964 -155.8257333964 0.000867429 0.001473252 17704208 79737
2 1 0 -155.8257418881 -0.0000084917 0.000494888 0.000314725 16466294 129447
3 2 0 -155.8257419482 -0.0000000601 0.000246076 0.000343403 15770950 150661
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262209941 -0.0004790459 0.000861389 0.001454148 17704399 79739
5 4 0 -155.8262277306 -0.0000067365 0.000511985 0.000368083 16454738 129917
6 5 0 -155.8262278814 -0.0000001508 0.000240649 0.000306104 15759688 150639
7 6 0 -155.8262284468 -0.0000005653 0.000091813 0.000104414 15424707 162045
8 7 0 -155.8262284954 -0.0000000486 0.000016583 0.000021245 14564506 189061
9 8 0 -155.8262284980 -0.0000000026 0.000004358 0.000006289 13881462 205782
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262284980 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9921654665
TOTAL ELECTRON NUMBER = 30.0000053030
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 797.0 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 803.1 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 797.0 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 803.1 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 799.3 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 805.4 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 799.7 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 805.8 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012195 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112156 -0.012310 0.023681 0.115288
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000080529 -0.000095016 -0.000045745
2 H 0.000021050 0.000016323 -0.000006225
3 C 0.000089050 0.000060504 -0.000171468
4 H 0.000027610 0.000043616 0.000036967
5 C 0.000338176 0.001047793 -0.001209732
6 H -0.000364400 -0.001036830 0.001351936
7 H -0.000027706 -0.000036273 0.000034302
8 C -0.000003627 0.000005884 -0.000000029
9 H 0.000003398 -0.000007453 0.000005690
10 H -0.000003021 0.000001452 0.000004305
$VIB
IVIB= 2 IATOM= 6 ICOORD= 2 E= -155.8262284980
-8.052897425E-05-9.501589309E-05-4.574512456E-05 2.105025118E-05 1.632316844E-05
-6.225204375E-06 8.904996526E-05 6.050431326E-05-1.714675748E-04 2.760953950E-05
4.361606842E-05 3.696684471E-05 3.381758262E-04 1.047793152E-03-1.209732379E-03
-3.644000506E-04-1.036830301E-03 1.351936079E-03-2.770569551E-05-3.627339473E-05
3.430201221E-05-3.627478489E-06 5.883771716E-06-2.886227024E-08 3.397774497E-06
-7.452546710E-06 5.689537308E-06-3.021157831E-06 1.451661793E-06 4.304672488E-06
1.121564505E-01-1.231015215E-02 2.368097868E-02
1 ATOM 6
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.922111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 799.7 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 805.8 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 799.7 ( 13.3 MIN)
TOTAL WALL CLOCK TIME= 805.8 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257233455 -155.8257233455 0.001117324 0.001449355 17699889 79858
2 1 0 -155.8257339779 -0.0000106324 0.000956553 0.000432532 16477608 129034
3 2 0 -155.8257343256 -0.0000003477 0.000483144 0.000385728 15839480 148846
4 3 0 -155.8257354445 -0.0000011189 0.000102938 0.000146389 15459646 161891
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262132806 -0.0004778361 0.000895699 0.001468106 17700099 79855
6 5 0 -155.8262201921 -0.0000069115 0.000446835 0.000351095 16453044 130145
7 6 0 -155.8262205686 -0.0000003765 0.000205995 0.000230601 15721381 151247
8 7 0 -155.8262209169 -0.0000003483 0.000025614 0.000031275 15293909 164207
9 8 0 -155.8262209229 -0.0000000060 0.000017635 0.000022416 14464414 191293
10 9 0 -155.8262209255 -0.0000000025 0.000002501 0.000005614 13559442 216027
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262209255 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9902368044
TOTAL ELECTRON NUMBER = 30.0000053521
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 807.9 ( 13.5 MIN)
TOTAL WALL CLOCK TIME= 814.0 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 807.9 ( 13.5 MIN)
TOTAL WALL CLOCK TIME= 814.0 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 810.2 ( 13.5 MIN)
TOTAL WALL CLOCK TIME= 816.3 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 810.5 ( 13.5 MIN)
TOTAL WALL CLOCK TIME= 816.7 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031039 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111287 -0.012932 0.026509 0.115129
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000014161 -0.000079177 -0.000027066
2 H 0.000016822 0.000003582 0.000006741
3 C -0.000065487 -0.000053504 0.000079802
4 H 0.000025641 0.000034511 0.000013961
5 C -0.000770040 -0.001196088 0.002438282
6 H 0.000812977 0.001321177 -0.002544949
7 H -0.000003055 -0.000035400 0.000029088
8 C -0.000000953 0.000011329 -0.000004181
9 H 0.000002359 -0.000006220 0.000003438
10 H -0.000004104 -0.000000212 0.000004884
$VIB
IVIB= 2 IATOM= 6 ICOORD= 3 E= -155.8262209255
-1.416081457E-05-7.917709581E-05-2.706633779E-05 1.682217052E-05 3.582446556E-06
6.741061535E-06-6.548694275E-05-5.350362126E-05 7.980205128E-05 2.564147028E-05
3.451074958E-05 1.396110535E-05-7.700403396E-04-1.196087732E-03 2.438282297E-03
8.129774526E-04 1.321177467E-03-2.544948647E-03-3.055295114E-06-3.540009441E-05
2.908829395E-05-9.531384934E-07 1.132942463E-05-4.181171806E-06 2.358939670E-06
-6.220022999E-06 3.437576034E-06-4.103502567E-06-2.115206408E-07 4.883770876E-06
1.112870327E-01-1.293173931E-02 2.650921629E-02
1 ATOM 7
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.101534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 810.5 ( 13.5 MIN)
TOTAL WALL CLOCK TIME= 816.7 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 810.6 ( 13.5 MIN)
TOTAL WALL CLOCK TIME= 816.7 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257159416 -155.8257159416 0.001154664 0.001453519 17701699 79841
2 1 0 -155.8257272379 -0.0000112962 0.001039318 0.000462078 16477982 128944
3 2 0 -155.8257275479 -0.0000003100 0.000511546 0.000441871 15853608 148088
4 3 0 -155.8257289087 -0.0000013609 0.000107999 0.000138940 15495726 161013
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262098090 -0.0004809002 0.000900368 0.001469013 17701711 79846
6 5 0 -155.8262167028 -0.0000068938 0.000446509 0.000350817 16452776 130137
7 6 0 -155.8262170802 -0.0000003774 0.000204431 0.000229986 15723322 151211
8 7 0 -155.8262174304 -0.0000003502 0.000026987 0.000034246 15296711 164133
9 8 0 -155.8262174367 -0.0000000063 0.000017904 0.000024245 14474892 191028
10 9 0 -155.8262174396 -0.0000000028 0.000002402 0.000005537 13598098 214916
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262174396 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9900712272
TOTAL ELECTRON NUMBER = 30.0000053252
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 818.8 ( 13.6 MIN)
TOTAL WALL CLOCK TIME= 825.0 SECONDS, CPU UTILIZATION IS 99.24%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 818.8 ( 13.6 MIN)
TOTAL WALL CLOCK TIME= 825.0 SECONDS, CPU UTILIZATION IS 99.24%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 821.1 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 827.3 SECONDS, CPU UTILIZATION IS 99.24%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 821.4 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 827.7 SECONDS, CPU UTILIZATION IS 99.24%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135411 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113792 -0.011305 0.024859 0.117023
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000007805 0.000017657 -0.000000217
2 H 0.000016272 0.000001526 0.000009090
3 C 0.000174502 -0.000012648 -0.000076040
4 H 0.000016538 -0.000048648 0.000002853
5 C 0.002994934 -0.000374659 -0.000794355
6 H 0.000056352 -0.000025143 -0.000000050
7 H -0.003233078 0.000439391 0.000865326
8 C -0.000016013 0.000013837 -0.000010852
9 H 0.000000925 -0.000006723 0.000001462
10 H -0.000002626 -0.000004590 0.000002783
$VIB
IVIB= 2 IATOM= 7 ICOORD= 1 E= -155.8262174396
-7.805437568E-06 1.765678117E-05-2.171542418E-07 1.627155637E-05 1.525962030E-06
9.090437493E-06 1.745019594E-04-1.264775220E-05-7.603964235E-05 1.653838324E-05
-4.864771611E-05 2.852627085E-06 2.994934100E-03-3.746587562E-04-7.943546935E-04
5.635193998E-05-2.514327666E-05-5.035744848E-08-3.233078255E-03 4.393910540E-04
8.653256505E-04-1.601273059E-05 1.383712370E-05-1.085183765E-05 9.247879785E-07
-6.723446734E-06 1.462018866E-06-2.626303484E-06-4.589973001E-06 2.782951240E-06
1.137920925E-01-1.130514001E-02 2.485927954E-02
1 ATOM 7
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.299425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 821.4 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 827.7 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 821.4 ( 13.7 MIN)
TOTAL WALL CLOCK TIME= 827.7 SECONDS, CPU UTILIZATION IS 99.24%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257383894 -155.8257383894 0.000868188 0.001465819 17704243 79749
2 1 0 -155.8257468208 -0.0000084314 0.000449783 0.000325193 16474191 129120
3 2 0 -155.8257471523 -0.0000003315 0.000234017 0.000227610 15736031 151215
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262240775 -0.0004769252 0.000875739 0.001455491 17704213 79757
5 4 0 -155.8262309942 -0.0000069168 0.000544037 0.000375415 16455681 129943
6 5 0 -155.8262313338 -0.0000003395 0.000280501 0.000266780 15740173 150850
7 6 0 -155.8262317487 -0.0000004149 0.000058566 0.000090058 15340337 163698
8 7 0 -155.8262317684 -0.0000000197 0.000021572 0.000032905 14568117 188577
9 8 0 -155.8262317720 -0.0000000036 0.000002019 0.000002383 13824205 207877
10 9 0 -155.8262317722 -0.0000000002 0.000000862 0.000001911 12723602 238701
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.9 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262317722 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9916805577
TOTAL ELECTRON NUMBER = 30.0000053421
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.17 TOTAL CPU TIME= 830.6 ( 13.8 MIN)
TOTAL WALL CLOCK TIME= 836.9 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 830.6 ( 13.8 MIN)
TOTAL WALL CLOCK TIME= 836.9 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 832.9 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 839.2 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.35 TOTAL CPU TIME= 833.3 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 839.6 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012195 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112036 -0.013114 0.024928 0.115523
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000018322 0.000036254 0.000033807
2 H 0.000018413 -0.000003108 0.000010069
3 C -0.000181675 -0.000038705 0.000069899
4 H -0.000022060 -0.000060212 -0.000072898
5 C -0.000397850 0.000484202 0.000005530
6 H 0.000140610 -0.000043631 -0.000041677
7 H 0.000432446 -0.000390170 0.000012707
8 C -0.000019580 0.000019308 -0.000022148
9 H 0.000007719 0.000002483 -0.000000116
10 H 0.000003656 -0.000006421 0.000004826
$VIB
IVIB= 2 IATOM= 7 ICOORD= 2 E= -155.8262317722
1.832186931E-05 3.625400192E-05 3.380669682E-05 1.841262086E-05-3.108351060E-06
1.006937690E-05-1.816754367E-04-3.870522473E-05 6.989908166E-05-2.205967068E-05
-6.021223596E-05-7.289780442E-05-3.978495964E-04 4.842015971E-04 5.530096095E-06
1.406097483E-04-4.363086490E-05-4.167663308E-05 4.324457949E-04-3.901695860E-04
1.270690392E-05-1.957989235E-05 1.930787513E-05-2.214795580E-05 7.718774703E-06
2.483315739E-06-1.157942259E-07 3.655788069E-06-6.420527321E-06 4.826032124E-06
1.120362066E-01-1.311438001E-02 2.492786595E-02
1 ATOM 7
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.634756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 833.3 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 839.6 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 833.3 ( 13.9 MIN)
TOTAL WALL CLOCK TIME= 839.6 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257297576 -155.8257297576 0.000941028 0.001458514 17701235 79850
2 1 0 -155.8257377304 -0.0000079728 0.000497015 0.000323457 16457700 129840
3 2 0 -155.8257379633 -0.0000002328 0.000266118 0.000252271 15728760 151426
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262228306 -0.0004848674 0.000854603 0.001454359 17701317 79852
5 4 0 -155.8262295427 -0.0000067120 0.000566964 0.000379324 16448942 130162
6 5 0 -155.8262297897 -0.0000002470 0.000292712 0.000286635 15745981 151023
7 6 0 -155.8262302786 -0.0000004889 0.000079723 0.000114624 15385765 163266
8 7 0 -155.8262303142 -0.0000000355 0.000020304 0.000023637 14592785 187905
9 8 0 -155.8262303171 -0.0000000029 0.000002537 0.000003967 13826834 206908
10 9 0 -155.8262303172 -0.0000000001 0.000001314 0.000003391 12856452 235359
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 9.0 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262303172 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9918531892
TOTAL ELECTRON NUMBER = 30.0000051790
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 9.18 TOTAL CPU TIME= 842.5 ( 14.0 MIN)
TOTAL WALL CLOCK TIME= 848.8 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 842.5 ( 14.0 MIN)
TOTAL WALL CLOCK TIME= 848.9 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 844.8 ( 14.1 MIN)
TOTAL WALL CLOCK TIME= 851.2 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 845.1 ( 14.1 MIN)
TOTAL WALL CLOCK TIME= 851.5 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031039 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110266 -0.010866 0.024352 0.113445
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000014296 0.000028097 0.000015039
2 H 0.000016075 0.000001446 0.000007058
3 C 0.000164027 -0.000034483 -0.000080387
4 H 0.000025275 -0.000071824 -0.000028089
5 C -0.000881160 0.000036277 0.000754251
6 H -0.000198902 0.000027341 0.000023754
7 H 0.000873523 0.000012574 -0.000678383
8 C -0.000016766 0.000013766 -0.000018708
9 H 0.000003754 -0.000010808 0.000001798
10 H -0.000000123 -0.000002386 0.000003668
$VIB
IVIB= 2 IATOM= 7 ICOORD= 3 E= -155.8262303172
1.429633358E-05 2.809678895E-05 1.503875465E-05 1.607549314E-05 1.445649522E-06
7.057748800E-06 1.640274847E-04-3.448293148E-05-8.038657338E-05 2.527542481E-05
-7.182386409E-05-2.808861059E-05-8.811600488E-04 3.627699439E-05 7.542512608E-04
-1.989021229E-04 2.734137447E-05 2.375355592E-05 8.735226935E-04 1.257422102E-05
-6.783833833E-04-1.676601082E-05 1.376553939E-05-1.870781219E-05 3.754000182E-06
-1.080813284E-05 1.797551942E-06-1.232473579E-07-2.385639335E-06 3.667507354E-06
1.102664330E-01-1.086588157E-02 2.435175340E-02
1 ATOM 8
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.439845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 845.1 ( 14.1 MIN)
TOTAL WALL CLOCK TIME= 851.5 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 845.2 ( 14.1 MIN)
TOTAL WALL CLOCK TIME= 851.6 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257099693 -155.8257099693 0.001445765 0.002145738 17700676 79849
2 1 0 -155.8257275305 -0.0000175612 0.001148465 0.000529880 16516179 127911
3 2 0 -155.8257279943 -0.0000004638 0.000568272 0.000431248 15925244 145517
4 3 0 -155.8257295338 -0.0000015396 0.000125174 0.000167568 15621176 156239
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261892422 -0.0004597084 0.000881697 0.001424409 17700465 79858
6 5 0 -155.8261961830 -0.0000069408 0.000523918 0.000352146 16451972 130096
7 6 0 -155.8261965206 -0.0000003376 0.000271864 0.000237656 15707767 151813
8 7 0 -155.8261968939 -0.0000003733 0.000042928 0.000077944 15260921 165410
9 8 0 -155.8261969141 -0.0000000202 0.000018596 0.000038949 14631098 187961
10 9 0 -155.8261969194 -0.0000000053 0.000002318 0.000002134 13963077 202372
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.1 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8261969194 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9904831869
TOTAL ELECTRON NUMBER = 30.0000051628
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.33 TOTAL CPU TIME= 853.5 ( 14.2 MIN)
TOTAL WALL CLOCK TIME= 859.9 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 853.5 ( 14.2 MIN)
TOTAL WALL CLOCK TIME= 859.9 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 855.8 ( 14.3 MIN)
TOTAL WALL CLOCK TIME= 862.3 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 856.1 ( 14.3 MIN)
TOTAL WALL CLOCK TIME= 862.6 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.133377 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114447 -0.010910 0.022920 0.117229
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.004436345 0.001754638 -0.000483523
2 H 0.000197783 0.000145756 -0.000033693
3 C 0.000033639 0.000164817 -0.000198750
4 H 0.000000378 -0.000015528 -0.000005372
5 C 0.000019888 -0.000038633 0.000073796
6 H 0.000017247 -0.000000424 0.000002279
7 H -0.000015912 -0.000009792 -0.000008490
8 C -0.007337798 -0.002302160 -0.000451087
9 H 0.002045760 0.000011752 0.001488767
10 H 0.000602672 0.000289574 -0.000383926
$VIB
IVIB= 2 IATOM= 8 ICOORD= 1 E= -155.8261969194
4.436345363E-03 1.754637929E-03-4.835225012E-04 1.977826756E-04 1.457557367E-04
-3.369253540E-05 3.363858032E-05 1.648167306E-04-1.987501757E-04 3.776174894E-07
-1.552849926E-05-5.372302394E-06 1.988773452E-05-3.863313855E-05 7.379595609E-05
1.724655772E-05-4.235383053E-07 2.278834911E-06-1.591193308E-05-9.792300838E-06
-8.490087715E-06-7.337798358E-03-2.302159661E-03-4.510874978E-04 2.045759714E-03
1.175232537E-05 1.488766572E-03 6.026720481E-04 2.895744163E-04-3.839262628E-04
1.144474445E-01-1.091048348E-02 2.291970563E-02
1 ATOM 8
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.912330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 856.1 ( 14.3 MIN)
TOTAL WALL CLOCK TIME= 862.6 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 856.2 ( 14.3 MIN)
TOTAL WALL CLOCK TIME= 862.6 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257220578 -155.8257220578 0.001099537 0.001411380 17698878 79869
2 1 0 -155.8257375719 -0.0000155141 0.000767609 0.000377573 16510120 128512
3 2 0 -155.8257379785 -0.0000004066 0.000388054 0.000306022 15836444 147905
4 3 0 -155.8257387329 -0.0000007544 0.000067842 0.000120033 15483864 159537
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262111997 -0.0004724668 0.000851140 0.001438925 17698885 79874
6 5 0 -155.8262180981 -0.0000068983 0.000533716 0.000349807 16450400 130120
7 6 0 -155.8262184215 -0.0000003235 0.000279673 0.000238176 15706861 151870
8 7 0 -155.8262188089 -0.0000003873 0.000049395 0.000088553 15263277 165428
9 8 0 -155.8262188350 -0.0000000261 0.000018158 0.000037819 14659570 186678
10 9 0 -155.8262188401 -0.0000000051 0.000002457 0.000002128 13969718 202028
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262188401 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9909464802
TOTAL ELECTRON NUMBER = 30.0000051006
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 864.4 ( 14.4 MIN)
TOTAL WALL CLOCK TIME= 870.9 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 864.4 ( 14.4 MIN)
TOTAL WALL CLOCK TIME= 870.9 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 866.7 ( 14.4 MIN)
TOTAL WALL CLOCK TIME= 873.2 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 867.0 ( 14.5 MIN)
TOTAL WALL CLOCK TIME= 873.6 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.014229 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111593 -0.003057 0.027295 0.114923
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.001858641 0.001490178 -0.000503544
2 H -0.000006138 -0.000047153 -0.000006816
3 C 0.000180224 0.000081546 -0.000115967
4 H 0.000009067 -0.000005192 -0.000029118
5 C 0.000003906 0.000001844 0.000015647
6 H 0.000014665 -0.000011206 -0.000005657
7 H -0.000006256 0.000009161 0.000002236
8 C -0.002343303 -0.002987653 0.002042860
9 H 0.000015488 0.000411812 -0.000103157
10 H 0.000273707 0.001056665 -0.001296483
$VIB
IVIB= 2 IATOM= 8 ICOORD= 2 E= -155.8262188401
1.858640887E-03 1.490177776E-03-5.035437906E-04-6.137993274E-06-4.715344733E-05
-6.816286675E-06 1.802243354E-04 8.154607220E-05-1.159670668E-04 9.066951287E-06
-5.192134571E-06-2.911826093E-05 3.906029768E-06 1.843536019E-06 1.564703795E-05
1.466478853E-05-1.120633631E-05-5.657467931E-06-6.256190603E-06 9.160939897E-06
2.236223995E-06-2.343303449E-03-2.987652881E-03 2.042859508E-03 1.548763729E-05
4.118116213E-04-1.031571757E-04 2.737070034E-04 1.056664854E-03-1.296482721E-03
1.115931301E-01-3.056553634E-03 2.729472499E-02
1 ATOM 8
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.840402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 867.0 ( 14.5 MIN)
TOTAL WALL CLOCK TIME= 873.6 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 867.1 ( 14.5 MIN)
TOTAL WALL CLOCK TIME= 873.6 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8256957493 -155.8256957493 0.000883364 0.001488292 17705898 79734
2 1 0 -155.8257130676 -0.0000173183 0.000492367 0.000359422 16516174 127528
3 2 0 -155.8257135133 -0.0000004456 0.000305177 0.000253913 15775906 150568
4 3 0 -155.8257138696 -0.0000003563 0.000069075 0.000091473 15292012 164557
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8261977657 -0.0004838962 0.000910996 0.001471458 17706252 79732
6 5 0 -155.8262047294 -0.0000069637 0.000398686 0.000333005 16459618 129960
7 6 0 -155.8262050980 -0.0000003686 0.000165426 0.000231352 15730084 151110
8 7 0 -155.8262054331 -0.0000003351 0.000031263 0.000043910 15299810 163981
9 8 0 -155.8262054400 -0.0000000069 0.000012856 0.000030240 14490660 190076
10 9 0 -155.8262054433 -0.0000000033 0.000002269 0.000005905 13717888 211308
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262054433 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9917271618
TOTAL ELECTRON NUMBER = 30.0000054475
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 875.2 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 881.9 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 875.3 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 881.9 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 877.5 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 884.2 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 877.9 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 884.5 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.029005 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110629 -0.008632 0.026663 0.114123
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000597394 -0.000545640 0.001101250
2 H 0.000238781 0.000087644 -0.000065985
3 C -0.000250307 -0.000177903 0.000061698
4 H -0.000003125 -0.000030522 0.000037140
5 C -0.000069093 0.000010633 -0.000004953
6 H 0.000021904 0.000007211 0.000004796
7 H -0.000005084 -0.000006830 -0.000004775
8 C -0.000436693 0.002029479 -0.005631596
9 H 0.001438859 -0.000130177 0.001869996
10 H -0.000337847 -0.001243897 0.002632429
$VIB
IVIB= 2 IATOM= 8 ICOORD= 3 E= -155.8262054433
-5.973940969E-04-5.456397200E-04 1.101249610E-03 2.387805221E-04 8.764429748E-05
-6.598510345E-05-2.503067145E-04-1.779028110E-04 6.169803301E-05-3.125035286E-06
-3.052211569E-05 3.713993982E-05-6.909317694E-05 1.063322530E-05-4.953061040E-06
2.190379492E-05 7.211225086E-06 4.796427441E-06-5.083682730E-06-6.829919654E-06
-4.774898511E-06-4.366930375E-04 2.029478884E-03-5.631596112E-03 1.438858891E-03
-1.301765190E-04 1.869995737E-03-3.378474638E-04-1.243896546E-03 2.632429427E-03
1.106289514E-01-8.631751226E-03 2.666252111E-02
1 ATOM 9
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.953256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 877.9 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 884.6 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 877.9 ( 14.6 MIN)
TOTAL WALL CLOCK TIME= 884.6 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257219449 -155.8257219449 0.001100432 0.001471111 17700787 79878
2 1 0 -155.8257320490 -0.0000101041 0.000975714 0.000533898 16460475 129608
3 2 0 -155.8257323360 -0.0000002870 0.000494433 0.000449775 15836576 148930
4 3 0 -155.8257335073 -0.0000011713 0.000101745 0.000121611 15466171 161819
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262153838 -0.0004818765 0.000912173 0.001471111 17700924 79878
6 5 0 -155.8262222725 -0.0000068886 0.000429496 0.000336823 16450907 130170
7 6 0 -155.8262226480 -0.0000003756 0.000191369 0.000231838 15719412 151322
8 7 0 -155.8262229904 -0.0000003424 0.000022546 0.000032475 15289473 164216
9 8 0 -155.8262229959 -0.0000000054 0.000014294 0.000024542 14440780 191679
10 9 0 -155.8262229981 -0.0000000023 0.000002730 0.000006505 13578231 215047
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262229981 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9903633119
TOTAL ELECTRON NUMBER = 30.0000053431
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 886.1 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 892.8 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 886.1 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 892.8 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 888.4 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 895.1 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 888.8 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 895.5 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135411 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112273 -0.009252 0.027306 0.115916
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000165066 -0.000024282 0.000212105
2 H 0.000040442 0.000059668 0.000009204
3 C 0.000005756 -0.000033237 0.000003898
4 H 0.000014447 -0.000002533 -0.000004735
5 C -0.000035995 0.000007675 -0.000001634
6 H 0.000013315 -0.000004440 -0.000004243
7 H -0.000008800 0.000008123 0.000002676
8 C 0.002004834 0.000030708 0.001380380
9 H -0.002138916 -0.000047697 -0.001548174
10 H -0.000060149 0.000006016 -0.000049479
$VIB
IVIB= 2 IATOM= 9 ICOORD= 1 E= -155.8262229981
1.650663584E-04-2.428214561E-05 2.121052539E-04 4.044242654E-05 5.966751537E-05
9.203926586E-06 5.756088962E-06-3.323740547E-05 3.898425684E-06 1.444681394E-05
-2.533071605E-06-4.735312638E-06-3.599518574E-05 7.675335437E-06-1.633729002E-06
1.331548647E-05-4.439998493E-06-4.242594067E-06-8.800206649E-06 8.123148041E-06
2.676126776E-06 2.004833613E-03 3.070847167E-05 1.380380464E-03-2.138916125E-03
-4.769735924E-05-1.548173903E-03-6.014926971E-05 6.015509899E-06-4.947865789E-05
1.122728147E-01-9.251858675E-03 2.730637694E-02
1 ATOM 9
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.872199 0.464672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 888.8 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 895.5 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 888.8 ( 14.8 MIN)
TOTAL WALL CLOCK TIME= 895.5 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257247198 -155.8257247198 0.000832250 0.001452648 17701168 79853
2 1 0 -155.8257333342 -0.0000086144 0.000459333 0.000323351 16456253 130056
3 2 0 -155.8257336960 -0.0000003618 0.000229091 0.000225379 15716475 151621
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262245741 -0.0004908780 0.000843939 0.001445487 17701347 79855
5 4 0 -155.8262313244 -0.0000067503 0.000538335 0.000360440 16449222 130256
6 5 0 -155.8262316554 -0.0000003310 0.000283066 0.000244102 15710656 151672
7 6 0 -155.8262320529 -0.0000003976 0.000047916 0.000081465 15277003 165114
8 7 0 -155.8262320757 -0.0000000228 0.000017981 0.000037569 14634455 187452
9 8 0 -155.8262320808 -0.0000000051 0.000002829 0.000002095 13965685 202328
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262320808 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9914522472
TOTAL ELECTRON NUMBER = 30.0000055719
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 896.8 ( 14.9 MIN)
TOTAL WALL CLOCK TIME= 903.6 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 896.8 ( 14.9 MIN)
TOTAL WALL CLOCK TIME= 903.6 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 899.1 ( 15.0 MIN)
TOTAL WALL CLOCK TIME= 905.9 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.37 TOTAL CPU TIME= 899.5 ( 15.0 MIN)
TOTAL WALL CLOCK TIME= 906.3 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012195 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.112431 -0.013269 0.024741 0.115883
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000084887 -0.000097695 0.000125262
2 H 0.000065782 -0.000069872 -0.000042283
3 C -0.000021781 0.000079806 0.000005917
4 H 0.000009751 -0.000009666 -0.000001364
5 C -0.000009763 0.000009880 0.000001433
6 H 0.000010226 -0.000007127 -0.000005365
7 H -0.000009022 0.000010285 -0.000004281
8 C 0.000015351 0.000430152 -0.000132067
9 H -0.000045028 -0.000321390 0.000136827
10 H -0.000100403 -0.000024374 -0.000084079
$VIB
IVIB= 2 IATOM= 9 ICOORD= 2 E= -155.8262320808
8.488730317E-05-9.769466360E-05 1.252624747E-04 6.578156587E-05-6.987177228E-05
-4.228285787E-05-2.178064916E-05 7.980634492E-05 5.916904113E-06 9.750752263E-06
-9.665735353E-06-1.364249599E-06-9.762790236E-06 9.880027095E-06 1.432697792E-06
1.022560145E-05-7.127083993E-06-5.365136348E-06-9.022434462E-06 1.028468538E-05
-4.281313732E-06 1.535102171E-05 4.301523396E-04-1.320666077E-04-4.502777487E-05
-3.213898939E-04 1.368272685E-04-1.004025957E-04-2.437424784E-05-8.407917978E-05
1.124305206E-01-1.326892640E-02 2.474084333E-02
1 ATOM 9
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.454672
10 H -1.792911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 899.5 ( 15.0 MIN)
TOTAL WALL CLOCK TIME= 906.3 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 899.5 ( 15.0 MIN)
TOTAL WALL CLOCK TIME= 906.3 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257321075 -155.8257321075 0.001103842 0.001478322 17703032 79782
2 1 0 -155.8257422809 -0.0000101734 0.000910640 0.000505959 16477606 129101
3 2 0 -155.8257425726 -0.0000002917 0.000475359 0.000426627 15824044 149077
4 3 0 -155.8257435986 -0.0000010260 0.000097025 0.000121602 15444570 162377
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262167193 -0.0004731208 0.000913656 0.001466616 17703111 79781
6 5 0 -155.8262236752 -0.0000069558 0.000423003 0.000338003 16455513 130022
7 6 0 -155.8262240537 -0.0000003785 0.000183550 0.000233784 15725213 151130
8 7 0 -155.8262243983 -0.0000003447 0.000025638 0.000034424 15296688 164022
9 8 0 -155.8262244038 -0.0000000054 0.000012818 0.000026163 14448930 191276
10 9 0 -155.8262244062 -0.0000000024 0.000002633 0.000006592 13618368 213736
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262244062 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9904892145
TOTAL ELECTRON NUMBER = 30.0000054064
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 907.7 ( 15.1 MIN)
TOTAL WALL CLOCK TIME= 914.5 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 907.7 ( 15.1 MIN)
TOTAL WALL CLOCK TIME= 914.5 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.31 TOTAL CPU TIME= 910.0 ( 15.2 MIN)
TOTAL WALL CLOCK TIME= 916.9 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 910.4 ( 15.2 MIN)
TOTAL WALL CLOCK TIME= 917.2 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031039 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.114925 -0.010812 0.026068 0.118340
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000057148 -0.000043074 -0.000050501
2 H 0.000014316 -0.000039553 -0.000022892
3 C -0.000013749 0.000044072 -0.000004364
4 H 0.000014514 -0.000004931 -0.000003932
5 C -0.000019737 0.000005602 -0.000000104
6 H 0.000013712 -0.000003265 -0.000004299
7 H -0.000009420 -0.000000944 -0.000000530
8 C 0.001433225 -0.000088889 0.001834611
9 H -0.001551997 0.000131260 -0.001860592
10 H 0.000176285 -0.000000279 0.000112606
$VIB
IVIB= 2 IATOM= 9 ICOORD= 3 E= -155.8262244062
-5.714824172E-05-4.307392238E-05-5.050111988E-05 1.431638760E-05-3.955307152E-05
-2.289245730E-05-1.374920679E-05 4.407218605E-05-4.364441338E-06 1.451353770E-05
-4.931034665E-06-3.932473234E-06-1.973656939E-05 5.602136831E-06-1.038533768E-07
1.371156887E-05-3.265392704E-06-4.299173426E-06-9.419756487E-06-9.436254996E-07
-5.301666596E-07 1.433224662E-03-8.888869956E-05 1.834610640E-03-1.551997202E-03
1.312603462E-04-1.860592470E-03 1.762848195E-04-2.789227917E-07 1.126055150E-04
1.149252112E-01-1.081182681E-02 2.606821891E-02
1 ATOM 10
-------------------
COORD 1 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.802911 -2.895773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 910.4 ( 15.2 MIN)
TOTAL WALL CLOCK TIME= 917.2 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 910.4 ( 15.2 MIN)
TOTAL WALL CLOCK TIME= 917.2 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257273664 -155.8257273664 0.000843698 0.001449319 17701358 79841
2 1 0 -155.8257357932 -0.0000084268 0.000622118 0.000392671 16460203 129778
3 2 0 -155.8257361549 -0.0000003617 0.000334122 0.000269610 15746260 150944
4 3 0 -155.8257366000 -0.0000004451 0.000054440 0.000080315 15301674 164712
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262231364 -0.0004865364 0.000907887 0.001470019 17701308 79839
6 5 0 -155.8262300574 -0.0000069210 0.000403994 0.000331604 16453303 130089
7 6 0 -155.8262304230 -0.0000003656 0.000171852 0.000230311 15718218 151421
8 7 0 -155.8262307521 -0.0000003292 0.000027401 0.000034261 15278552 164388
9 8 0 -155.8262307575 -0.0000000053 0.000010988 0.000024437 14429406 191472
10 9 0 -155.8262307596 -0.0000000021 0.000002589 0.000006925 13582371 214635
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 8.0 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262307596 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9911560358
TOTAL ELECTRON NUMBER = 30.0000053952
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.19 TOTAL CPU TIME= 918.6 ( 15.3 MIN)
TOTAL WALL CLOCK TIME= 925.5 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 918.6 ( 15.3 MIN)
TOTAL WALL CLOCK TIME= 925.5 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 920.9 ( 15.3 MIN)
TOTAL WALL CLOCK TIME= 927.8 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 921.2 ( 15.4 MIN)
TOTAL WALL CLOCK TIME= 928.2 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135411 -0.012009 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.110591 -0.009084 0.025657 0.113891
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000005823 0.000132062 -0.000240526
2 H 0.000013049 -0.000022538 -0.000006511
3 C 0.000026664 0.000057171 0.000013694
4 H 0.000016234 -0.000001898 -0.000010050
5 C -0.000020749 0.000005415 -0.000001932
6 H 0.000011118 -0.000007277 -0.000006914
7 H -0.000008559 0.000007412 0.000002180
8 C 0.000602566 0.000287468 -0.000362790
9 H -0.000057372 -0.000104558 0.000181939
10 H -0.000588774 -0.000353256 0.000430910
$VIB
IVIB= 2 IATOM= 10 ICOORD= 1 E= -155.8262307596
5.823364346E-06 1.320620652E-04-2.405255840E-04 1.304907509E-05-2.253813522E-05
-6.511145878E-06 2.666437040E-05 5.717093754E-05 1.369385258E-05 1.623355575E-05
-1.897826014E-06-1.005006382E-05-2.074912399E-05 5.415158667E-06-1.931615304E-06
1.111794909E-05-7.277301380E-06-6.913939007E-06-8.559139625E-06 7.411505745E-06
2.179651182E-06 6.025658662E-04 2.874679014E-04-3.627903629E-04-5.737234428E-05
-1.045580100E-04 1.819393507E-04-5.887735730E-04-3.532562959E-04 4.309098565E-04
1.105907672E-01-9.083606078E-03 2.565650595E-02
1 ATOM 10
-------------------
COORD 2 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.905773 3.605888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 921.2 ( 15.4 MIN)
TOTAL WALL CLOCK TIME= 928.2 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 921.2 ( 15.4 MIN)
TOTAL WALL CLOCK TIME= 928.2 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257253973 -155.8257253973 0.001005697 0.001467290 17700409 79853
2 1 0 -155.8257344518 -0.0000090545 0.000800824 0.000455803 16467871 129556
3 2 0 -155.8257347873 -0.0000003356 0.000426436 0.000327375 15785435 150124
4 3 0 -155.8257355366 -0.0000007493 0.000084043 0.000111350 15386299 163469
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
5 4 0 -155.8262208308 -0.0004852941 0.000908734 0.001472906 17700379 79856
6 5 0 -155.8262277509 -0.0000069201 0.000423375 0.000338188 16452577 130120
7 6 0 -155.8262281232 -0.0000003723 0.000186825 0.000230736 15718663 151379
8 7 0 -155.8262284599 -0.0000003367 0.000022881 0.000032031 15283056 164334
9 8 0 -155.8262284650 -0.0000000051 0.000012245 0.000022598 14424729 191942
10 9 0 -155.8262284668 -0.0000000018 0.000002817 0.000007061 13541736 215908
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.9 SECONDS ( 0.8 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262284668 AFTER 10 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9907439541
TOTAL ELECTRON NUMBER = 30.0000053331
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.20 TOTAL CPU TIME= 929.4 ( 15.5 MIN)
TOTAL WALL CLOCK TIME= 936.4 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 929.5 ( 15.5 MIN)
TOTAL WALL CLOCK TIME= 936.4 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 931.8 ( 15.5 MIN)
TOTAL WALL CLOCK TIME= 938.8 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 932.1 ( 15.5 MIN)
TOTAL WALL CLOCK TIME= 939.1 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012195 0.031226 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.113461 -0.012493 0.023854 0.116612
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000009630 0.000010960 -0.000134956
2 H -0.000003739 0.000057322 0.000041846
3 C 0.000073979 -0.000082408 -0.000029711
4 H 0.000018436 0.000009054 -0.000015612
5 C -0.000038872 0.000001250 0.000013111
6 H 0.000017895 -0.000000626 -0.000000880
7 H -0.000008362 -0.000000323 0.000002289
8 C 0.000285450 0.001077015 -0.001269665
9 H 0.000011911 -0.000025935 0.000006334
10 H -0.000347068 -0.001046309 0.001387244
$VIB
IVIB= 2 IATOM= 10 ICOORD= 2 E= -155.8262284668
-9.630276283E-06 1.096027329E-05-1.349560991E-04-3.739424578E-06 5.732207223E-05
4.184648524E-05 7.397879354E-05-8.240833627E-05-2.971118050E-05 1.843641390E-05
9.054248298E-06-1.561194178E-05-3.887162392E-05 1.249732446E-06 1.311141632E-05
1.789544274E-05-6.255360592E-07-8.796275891E-07-8.362018552E-06-3.233275565E-07
2.288813830E-06 2.854499197E-04 1.077015001E-03-1.269665410E-03 1.191092836E-05
-2.593508638E-05 6.333608438E-06-3.470681549E-04-1.046309041E-03 1.387243935E-03
1.134605590E-01-1.249340423E-02 2.385372036E-02
1 ATOM 10
-------------------
COORD 3 NUCLEAR COORDINATES
-------------------
VIB 2
ATOM X Y Z
1 C 0.793773 -0.808112 1.400575
2 H 2.289185 -0.995597 2.802099
3 C 1.446062 0.609240 -0.884553
4 H 3.409625 0.489515 -1.489324
5 C -0.143450 2.042156 -2.212893
6 H 0.464242 3.013674 -3.912111
7 H -2.091534 2.309425 -1.624756
8 C -1.429845 -1.902330 1.850402
9 H -2.943256 -1.862199 0.464672
10 H -1.792911 -2.895773 3.595888
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 932.1 ( 15.5 MIN)
TOTAL WALL CLOCK TIME= 939.1 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 932.1 ( 15.5 MIN)
TOTAL WALL CLOCK TIME= 939.1 SECONDS, CPU UTILIZATION IS 99.25%
--------------------------
R-PBE0 SCF CALCULATION
--------------------------
DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
* * * INITIATING DIIS PROCEDURE * * *
1 0 0 -155.8257162397 -155.8257162397 0.000905899 0.001445340 17704887 79731
2 1 0 -155.8257257352 -0.0000094955 0.000459092 0.000318126 16468966 129400
3 2 0 -155.8257254549 0.0000002803 0.000269070 0.000463377 15814800 150055
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
4 3 0 -155.8262124523 -0.0004869974 0.000953232 0.001456398 17704593 79737
5 4 0 -155.8262192259 -0.0000067736 0.000473728 0.000307241 16455299 129964
6 5 0 -155.8262194022 -0.0000001763 0.000251600 0.000228254 15732014 151181
7 6 0 -155.8262198250 -0.0000004228 0.000075472 0.000108199 15380698 162718
8 7 0 -155.8262198732 -0.0000000481 0.000015273 0.000022590 14631233 187132
9 8 0 -155.8262198758 -0.0000000026 0.000003751 0.000004788 13881630 205623
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 7.8 SECONDS ( 0.9 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.2
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
FINAL R-PBE0 ENERGY IS -155.8262198758 AFTER 9 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -17.9927107837
TOTAL ELECTRON NUMBER = 30.0000053492
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 8.00 TOTAL CPU TIME= 940.1 ( 15.7 MIN)
TOTAL WALL CLOCK TIME= 947.2 SECONDS, CPU UTILIZATION IS 99.25%
..... END OF 1-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 940.1 ( 15.7 MIN)
TOTAL WALL CLOCK TIME= 947.2 SECONDS, CPU UTILIZATION IS 99.25%
MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 700705 WORDS.
CPU 0: STEP CPU TIME= 2.30 TOTAL CPU TIME= 942.4 ( 15.7 MIN)
TOTAL WALL CLOCK TIME= 949.5 SECONDS, CPU UTILIZATION IS 99.25%
...... END OF 2-ELECTRON GRADIENT ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 942.8 ( 15.7 MIN)
TOTAL WALL CLOCK TIME= 949.9 SECONDS, CPU UTILIZATION IS 99.25%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.135597 -0.012009 0.031039 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.111683 -0.012811 0.026894 0.115587
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C 0.000015540 -0.000028684 0.000010417
2 H 0.000003391 0.000033507 0.000012730
3 C 0.000020161 -0.000028863 -0.000032220
4 H 0.000015395 -0.000002969 -0.000006530
5 C -0.000034682 0.000006286 0.000005463
6 H 0.000015734 -0.000003866 -0.000001501
7 H -0.000006953 0.000003772 0.000001233
8 C -0.000407982 -0.001299667 0.002676872
9 H -0.000051378 -0.000092568 0.000113453
10 H 0.000430775 0.001413053 -0.002779920
$VIB
IVIB= 2 IATOM= 10 ICOORD= 3 E= -155.8262198758
1.554027204E-05-2.868409232E-05 1.041708073E-05 3.391152860E-06 3.350664920E-05
1.273040203E-05 2.016076547E-05-2.886341487E-05-3.221957008E-05 1.539472265E-05
-2.968633918E-06-6.529507371E-06-3.468220642E-05 6.285920092E-06 5.463076305E-06
1.573404563E-05-3.866286739E-06-1.500569901E-06-6.953246371E-06 3.771653830E-06
1.233207302E-06-4.079820932E-04-1.299666539E-03 2.676872455E-03-5.137805666E-05
-9.256799159E-05 1.134532908E-04 4.307746440E-04 1.413052735E-03-2.779919865E-03
1.116826549E-01-1.281073026E-02 2.689439118E-02
...... END OF NUMERICAL HESSIAN CALCULATION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 942.8 ( 15.7 MIN)
TOTAL WALL CLOCK TIME= 949.9 SECONDS, CPU UTILIZATION IS 99.25%
---------------
ENERGY GRADIENT
---------------
UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 C -0.000012686 -0.000019453 0.000007010
2 H 0.000016279 0.000003229 0.000006823
3 C 0.000007488 0.000011335 -0.000005322
4 H 0.000013931 -0.000003734 -0.000003243
5 C -0.000027281 0.000006072 0.000003468
6 H 0.000015261 -0.000004713 -0.000004364
7 H -0.000007620 0.000002771 0.000001358
8 C -0.000006939 0.000012966 -0.000012739
9 H 0.000002556 -0.000005222 0.000003831
10 H -0.000000988 -0.000003252 0.000003179
-------------------------------
CARTESIAN FORCE CONSTANT MATRIX
-------------------------------
1 2
C H
X Y Z X Y Z
1 C X 0.770238 0.200765 0.044736-0.198262 0.018951-0.135944
Y 0.200765 0.308230-0.181832 0.014531-0.043431 0.022701
Z 0.044736-0.181832 0.508576-0.134275 0.022314-0.182500
2 H X-0.198262 0.014531-0.134275 0.210311-0.011113 0.148710
Y 0.018951-0.043431 0.022314-0.011113 0.037754-0.030755
Z-0.135944 0.022701-0.182500 0.148710-0.030755 0.188493
3 C X-0.111576-0.022220 0.038759 0.007034 0.012514-0.020107
Y-0.014482-0.111355 0.076573-0.001098-0.001146 0.002468
Z 0.018942 0.076570-0.199108 0.005771 0.013907-0.012932
4 H X-0.005387 0.000584 0.000553 0.000643-0.000682 0.000364
Y-0.017652 0.001479 0.007199 0.000676-0.000073-0.000117
Z 0.024695-0.001363-0.003191-0.000477-0.000355 0.000746
5 C X 0.016354 0.001721-0.005824 0.000442-0.002393 0.002554
Y 0.007181-0.010786 0.019386-0.001684 0.000649 0.001854
Z-0.010831 0.026453-0.021966 0.001011 0.001900-0.003624
6 H X-0.000883 0.003993 0.000521 0.000121 0.000000-0.000544
Y 0.006748 0.007492 0.005303-0.000417-0.001305 0.001345
Z 0.000136 0.005965 0.003438-0.000022-0.000044 0.000036
7 H X-0.000516-0.003750 0.000734 0.000034 0.000166-0.000204
Y-0.003067-0.005562-0.002677-0.000206 0.000633-0.000309
Z-0.002666-0.004733-0.000810 0.000028 0.000176-0.000004
8 C X-0.450311-0.180859 0.050571-0.018243-0.014354 0.004031
Y-0.188350-0.150875 0.051302 0.002243 0.005033 0.001390
Z 0.059101 0.052916-0.109849-0.022273-0.008406 0.007332
9 H X-0.017790 0.000449-0.020568-0.002403-0.005657-0.000223
Y-0.009807 0.007828-0.011805-0.004955 0.007314 0.004911
Z 0.004575 0.002373 0.005808 0.000218 0.004292 0.003002
10 H X-0.001839-0.015216 0.024808 0.000335 0.002567 0.001368
Y-0.000304-0.003034 0.014247 0.002029-0.005426-0.003486
Z-0.002704 0.000969-0.000406 0.001297-0.003031-0.000553
3 4
C H
X Y Z X Y Z
3 C X 0.709175-0.169385 0.026290-0.303031 0.014187 0.079108
Y-0.169385 0.374415-0.266662 0.018040-0.042428 0.002218
Z 0.026290-0.266662 0.503258 0.077265 0.000220-0.078612
4 H X-0.303031 0.018040 0.077265 0.323459-0.021649-0.085937
Y 0.014187-0.042428 0.000220-0.021649 0.038676-0.009991
Z 0.079108 0.002218-0.078612-0.085937-0.009991 0.074363
5 C X-0.288349 0.167747-0.133528-0.017486 0.021076-0.016574
Y 0.175540-0.215418 0.154786 0.000877 0.002004 0.002906
Z-0.141962 0.154400-0.207174 0.008328-0.002946 0.009606
6 H X 0.008083 0.012053-0.018166 0.000826-0.001992-0.001242
Y-0.008179-0.004847 0.016471-0.001302-0.004731-0.004017
Z 0.007275 0.006563-0.008540-0.001125-0.003856-0.001733
7 H X-0.016708 0.002460 0.007044-0.000215 0.004492-0.000598
Y 0.018795 0.005058-0.007617 0.003607 0.005641 0.006963
Z-0.015703 0.004671 0.007431-0.001117 0.006793 0.002483
8 C X-0.002709-0.015333 0.019295 0.001387 0.001169 0.000219
Y-0.017417-0.006922 0.011089 0.000510 0.000123 0.002602
Z 0.025653 0.018888-0.006763 0.001747 0.002679-0.004057
9 H X 0.000092 0.004541-0.000983 0.000001-0.000120 0.000134
Y 0.002912-0.006836-0.001134 0.000427 0.000595-0.000192
Z 0.002035-0.003219-0.000160-0.000005 0.000114 0.000060
10 H X-0.002009-0.004524-0.001953-0.000181-0.000190 0.000673
Y-0.006741 0.009471 0.002381-0.000401-0.001287 0.001224
Z-0.001349 0.004102 0.002593-0.000084-0.000097 0.000340
5 6
C H
X Y Z X Y Z
5 C X 0.682900-0.185764-0.011745-0.082582-0.036324 0.075535
Y-0.185764 0.375403-0.297886-0.039487-0.104324 0.122363
Z-0.011745-0.297886 0.543770 0.079787 0.120482-0.246069
6 H X-0.082582-0.039487 0.079787 0.078116 0.037711-0.081077
Y-0.036324-0.104324 0.120482 0.037711 0.103400-0.134764
Z 0.075535 0.122363-0.246069-0.081077-0.134764 0.256609
7 H X-0.306729 0.038902 0.081448-0.004057 0.002030-0.000419
Y 0.037668-0.048093-0.000387-0.012547 0.003894 0.003800
Z 0.085520-0.003046-0.075474 0.021316-0.003270-0.002745
8 C X-0.004729 0.004492-0.007056-0.000207-0.000428-0.000655
Y-0.003123 0.000437-0.001222 0.000055 0.000647 0.000141
Z 0.004161-0.000456 0.000842-0.000679-0.001235-0.000853
9 H X 0.000845-0.000121 0.000466 0.000173-0.000071 0.000056
Y-0.001760-0.000379 0.000198 0.000499 0.000234 0.000104
Z-0.000786 0.000085 0.000315 0.000139-0.000186 0.000065
10 H X-0.000685 0.000092 0.000517 0.000404 0.000215 0.000321
Y 0.001135 0.000518-0.000999-0.000283-0.000457-0.000276
Z 0.000697 0.000006-0.000231-0.000059-0.000133-0.000196
7 8
H C
X Y Z X Y Z
7 H X 0.326982-0.044491-0.088103 0.000855-0.000111-0.000178
Y-0.044491 0.039534-0.000955 0.001253-0.000643 0.000941
Z-0.088103-0.000955 0.068355 0.000974-0.000090 0.000598
8 C X 0.000855 0.001253 0.000974 0.737314 0.235157 0.039477
Y-0.000111-0.000643-0.000090 0.235157 0.300164-0.204333
Z-0.000178 0.000941 0.000598 0.039477-0.204333 0.564421
9 H X 0.000192-0.000540-0.000150-0.202727-0.001762-0.141541
Y 0.000147-0.000761 0.000561-0.001654-0.041732 0.012432
Z 0.000257 0.000367 0.000173-0.146045 0.010239-0.185684
10 H X 0.000173-0.000475-0.000099-0.060670-0.027227 0.034555
Y 0.000156 0.000298-0.000109-0.029448-0.106234 0.126571
Z 0.000019-0.000126-0.000007 0.039190 0.128880-0.265982
9 10
H H
X Y Z X Y Z
9 H X 0.215651 0.004250 0.157409 0.005959-0.000958 0.005380
Y 0.004250 0.031655-0.013771 0.009943 0.002081 0.008695
Z 0.157409-0.013771 0.187364-0.017808-0.000286-0.010959
10 H X 0.005959 0.009943-0.017808 0.058515 0.034818-0.042389
Y-0.000958 0.002081-0.000286 0.034818 0.104078-0.139275
Z 0.005380 0.008695-0.010959-0.042389-0.139275 0.275416
------------------------ ----------------
DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM)
------------------------ ----------------
ATOM MU-X MU-Y MU-Z
C D/DX 0.174495595 0.049597807 0.816257508
D/DY 0.506082459 -0.163643433 -0.471613485
D/DZ 0.403817316 -0.764784320 0.729851616
H D/DX -0.150908747 -0.081322282 -0.429921530
D/DY -0.020281325 0.538481904 0.236596967
D/DZ -0.324350725 0.433563362 -0.104211073
C D/DX 0.581390081 0.149684521 -0.853497033
D/DY -0.429938415 -0.223609042 -0.457852477
D/DZ -0.470636116 -0.691075272 0.057837964
H D/DX -0.325791202 0.132587526 0.204907265
D/DY 0.087797260 0.604832007 0.202346883
D/DZ 0.242623475 0.292292870 0.213600644
C D/DX -0.029819999 -0.223501206 -0.521616732
D/DY -0.213709290 -1.167702196 -0.166247573
D/DZ -0.284819530 -0.307123853 -0.572432159
H D/DX 0.295197281 -0.039275813 0.264204005
D/DY 0.099290067 0.453661798 0.338642872
D/DZ 0.228646159 0.619279710 -0.066092571
H D/DX -0.369998513 0.263140190 0.233558344
D/DY 0.085486612 0.514916902 0.178961205
D/DZ 0.386889080 0.137966046 0.284673453
C D/DX -0.385473404 0.161718775 0.629337222
D/DY 0.257210941 -1.288473377 -0.287565214
D/DZ 0.330975120 -0.260759581 -0.209526761
H D/DX -0.048481860 -0.184570635 -0.275401158
D/DY -0.014361781 0.602349382 0.199344558
D/DZ -0.495067034 0.143144989 -0.079285394
H D/DX 0.421450377 -0.171199880 0.056539512
D/DY -0.273603028 0.577898419 0.412968724
D/DZ 0.142744154 0.474589945 -0.131291473
--------------------------------------------------------
NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
--------------------------------------------------------
ATOMIC WEIGHTS (AMU)
1 C 12.00000
2 H 1.00782
3 C 12.00000
4 H 1.00782
5 C 12.00000
6 H 1.00782
7 H 1.00782
8 C 12.00000
9 H 1.00782
10 H 1.00782
MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.
ANALYZING SYMMETRY OF NORMAL MODES...
FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2,
REDUCED MASSES IN AMU.
1 2 3 4 5
FREQUENCY: 2.69 2.14 0.10 0.07 0.02
SYMMETRY: A A A A A
REDUCED MASS: 3.37004 2.93978 5.40506 5.41135 5.41378
IR INTENSITY: 0.00084 0.00053 0.00131 0.00152 0.00341
1 C X 0.00862488 -0.08368133 0.13477565 0.00270027 -0.02166176
Y -0.08612203 -0.00006232 0.01264063 0.09959612 0.09310250
Z -0.05341980 0.03882638 0.01612636 -0.09321179 0.09874070
2 H X 0.02330737 -0.16835577 0.13509775 0.00283937 -0.02288762
Y -0.18189147 -0.00214732 0.01262601 0.10089804 0.09409489
Z -0.08190266 0.12889135 0.01577560 -0.09319316 0.10018566
3 C X -0.00543615 0.05759048 0.13420233 0.00136665 -0.01988059
Y 0.04280516 -0.00534009 0.01273286 0.10045443 0.09211703
Z 0.02250440 0.07583674 0.01603798 -0.09305293 0.09863382
4 H X -0.01343432 0.09352064 0.13403219 0.00148293 -0.01931101
Y 0.06135105 -0.01195582 0.01274268 0.10239800 0.09220836
Z -0.00714005 0.19379467 0.01550067 -0.09303764 0.10046057
5 C X -0.00826590 0.14142815 0.13387478 0.00000970 -0.01896937
Y 0.13483810 -0.00268411 0.01282767 0.09906934 0.09114885
Z 0.12517764 -0.02161771 0.01653985 -0.09291283 0.09650067
6 H X -0.01937245 0.24607320 0.13343340 -0.00090763 -0.01763586
Y 0.22959343 -0.00700078 0.01291760 0.09983560 0.09042988
Z 0.17539493 0.01333274 0.01641869 -0.09279683 0.09656574
7 H X 0.00082533 0.10693464 0.13402937 -0.00025112 -0.01955230
Y 0.11716628 0.00381775 0.01282974 0.09714165 0.09104761
Z 0.16330972 -0.13882950 0.01706657 -0.09290047 0.09461530
8 C X 0.00416934 -0.11387930 0.13491811 0.00374823 -0.02184527
Y -0.09296878 0.00703634 0.01257093 0.09738908 0.09286890
Z -0.09205826 -0.09319342 0.01659684 -0.09336738 0.09726030
9 H X -0.01158560 -0.03034753 0.13459782 0.00372867 -0.02059052
Y 0.00226601 0.00943112 0.01257619 0.09605154 0.09188048
Z -0.07210539 -0.18435458 0.01695408 -0.09340038 0.09586501
10 H X 0.01574614 -0.22238414 0.13534343 0.00466976 -0.02323297
Y -0.19327538 0.01068572 0.01249726 0.09685611 0.09365062
Z -0.14642650 -0.11358236 0.01664489 -0.09346889 0.09741323
TRANS. SAYVETZ X -0.01544270 0.04313615 7.26609545 0.10555053 -1.11245828
Y 0.01811498 -0.00974940 0.68605077 5.35593010 4.98848879
Z 0.05782137 -0.10331222 0.88274249 -5.03370910 5.28330988
TOTAL 0.06252951 0.11237968 7.35160140 7.35087447 7.35091471
ROT. SAYVETZ X 17.35795021 1.77551906 0.00866366 0.06760495 -0.10803319
Y -0.51266853-16.23713879 0.06428483 0.13349229 -0.19030643
Z 1.80964685 -9.52849512 0.04014901 0.21704293 -0.10490228
TOTAL 17.45955573 18.91003341 0.07628592 0.26362522 0.24267715
6 7 8 9 10
FREQUENCY: 3.33 170.40 271.93 469.52 621.14
SYMMETRY: A A A A A
REDUCED MASS: 2.31101 1.56673 2.41788 1.35538 1.70435
IR INTENSITY: 0.00240 0.00507 0.00061 0.48591 0.24652
1 C X 0.00229405 -0.03531441 -0.05627737 -0.03869976 -0.08715160
Y -0.07054763 0.08655214 -0.01699540 -0.01923206 0.07764331
Z -0.04367113 0.04367479 -0.02330843 -0.08573138 -0.04981142
2 H X 0.05919331 -0.10524559 0.01405106 -0.13114539 -0.08171465
Y -0.21560434 0.34072448 -0.02720694 0.24625609 -0.13801602
Z -0.12378757 0.15445678 -0.09714715 0.05189475 -0.08198433
3 C X 0.00625964 -0.02666907 -0.05672111 0.06839316 0.11184372
Y -0.10274157 -0.08136471 0.02708885 -0.02859769 0.05981732
Z -0.06252151 -0.05828906 -0.00284009 -0.06083582 -0.00386470
4 H X -0.03557367 -0.08312874 -0.02474942 0.13486498 0.08489139
Y -0.26649345 -0.32499281 0.02798714 0.22347381 -0.15299590
Z -0.16593706 -0.19837559 0.09490490 0.11322192 -0.04338514
5 C X 0.06136933 0.02928998 0.07442028 0.00792240 0.02032972
Y 0.04920066 0.06093863 0.08694914 0.00067686 -0.03947671
Z 0.03544902 0.03161480 -0.09726837 0.04901738 0.02307427
6 H X 0.05713554 -0.00673204 0.25727678 -0.03974030 -0.27659499
Y 0.01467260 -0.06153365 0.09969111 0.34305189 -0.16779375
Z 0.01419137 -0.05203882 -0.02539480 0.22821862 -0.15378240
7 H X 0.11512611 0.11422596 0.02650915 -0.04332144 0.10563809
Y 0.21174572 0.30061016 0.12953768 -0.31995611 -0.05693665
Z 0.13965156 0.20405774 -0.27433984 0.02366411 0.31499563
8 C X -0.06941999 0.02922555 0.00875521 -0.02825614 -0.03464100
Y 0.11812714 -0.06584177 -0.09431756 0.00420148 -0.03417749
Z 0.06074848 -0.01783622 0.11646186 0.04039907 0.00996529
9 H X -0.13833698 0.13877559 -0.11808147 -0.02586904 -0.24016428
Y 0.26488863 -0.32308266 -0.12205555 -0.32205955 -0.02623398
Z 0.14027891 -0.14495137 0.25376981 0.02777842 0.23527754
10 H X -0.06419796 -0.01816090 0.20049017 -0.00634343 0.28436809
Y 0.13089583 0.06436953 -0.14020124 0.34061641 -0.21782309
Z 0.06905309 0.04681401 0.13092631 0.23582237 -0.02540350
TRANS. SAYVETZ X -0.00066940 -0.00157018 0.00040217 -0.00011161 0.00002683
Y 0.06966461 -0.00052398 0.00020029 -0.00003289 -0.00006767
Z -0.04591672 0.00001233 -0.00009379 0.00011686 0.00000185
TOTAL 0.08343830 0.00165535 0.00045897 0.00016490 0.00007282
ROT. SAYVETZ X -1.81198916 0.01054801 0.00038088 0.00322964 0.00206649
Y 0.59215627 0.00510145 -0.01017730 -0.00184200 -0.00225599
Z-11.37438441 -0.01430296 -0.00906434 0.00003154 -0.00155647
TOTAL 11.53302105 0.01848945 0.01363396 0.00371814 0.00343256
11 12 13 14 15
FREQUENCY: 761.75 894.04 946.61 947.84 1019.87
SYMMETRY: A A A A A
REDUCED MASS: 1.63208 1.95200 1.37405 1.34932 1.12649
IR INTENSITY: 0.12263 0.03108 0.24423 2.03708 0.02102
1 C X -0.03066889 -0.00890132 -0.01543352 -0.00863605 -0.02422425
Y 0.11351973 0.05234660 0.04008472 0.02137508 0.06012210
Z 0.05379327 -0.09678418 0.00995409 0.01222915 0.00119579
2 H X 0.07879844 -0.02137340 -0.00864092 -0.00448916 0.22693779
Y -0.04033907 -0.00981069 0.02687757 -0.00732769 -0.37644754
Z -0.08717178 -0.09903016 -0.00040190 0.00399918 -0.32647548
3 C X -0.02280358 -0.05928547 -0.01377064 0.00947969 -0.03079648
Y -0.10889608 -0.04663390 -0.03067010 0.02900998 -0.05495873
Z -0.06620617 0.08140687 -0.01249549 0.02014788 -0.01381851
4 H X 0.03884208 -0.06104424 -0.01125126 0.00376273 0.12167493
Y 0.03077864 0.01655592 -0.02504644 -0.00119578 0.34366421
Z 0.11465371 0.07989113 -0.00240648 0.00690061 0.40537041
5 C X 0.01253857 -0.00900197 0.02364527 -0.02883601 0.01833424
Y -0.01249934 -0.06167670 0.06038291 -0.08997101 0.01566468
Z 0.01855504 0.07629132 0.05945935 -0.06594361 -0.00518187
6 H X 0.06631935 0.34078396 -0.05050154 0.10054951 -0.14146433
Y 0.37302786 -0.17492379 -0.26957598 0.37046600 -0.14641287
Z 0.26082132 0.13887716 -0.15543574 0.24407374 -0.15309482
7 H X -0.04045004 -0.03239155 -0.11422101 0.14153284 0.10046749
Y -0.24007699 0.19376163 -0.30195431 0.38493699 0.13237075
Z -0.05362696 -0.13737801 -0.23082529 0.27948519 0.21808835
8 C X 0.02125285 0.03533602 0.04572551 0.02822764 0.01134050
Y 0.00949896 0.06003385 -0.08894777 -0.07474553 -0.01836397
Z -0.01069318 -0.07030193 -0.05721612 -0.03670238 0.01210202
9 H X -0.01854594 -0.11991128 -0.19394773 -0.13589077 0.16194862
Y 0.24538581 -0.18258219 0.42424383 0.31111318 -0.15669026
Z 0.03964084 0.10085414 0.21837623 0.15271015 -0.15817733
10 H X 0.10929128 0.39190794 -0.09976132 -0.10825031 -0.16774366
Y -0.38813082 0.10847784 0.37348223 0.30335776 0.17416921
Z -0.22008356 0.02861538 0.17423322 0.14956665 0.08219154
TRANS. SAYVETZ X -0.00008437 -0.00036480 -0.00006725 0.00001631 0.00003065
Y -0.00002673 -0.00006266 0.00000839 0.00002530 -0.00000721
Z 0.00004548 0.00004968 -0.00001024 0.00005551 0.00000312
TOTAL 0.00009950 0.00037346 0.00006854 0.00006315 0.00003164
ROT. SAYVETZ X -0.00088032 0.00199356 -0.00059095 -0.00037595 0.00005496
Y -0.00006173 -0.00325223 0.00008459 -0.00092591 0.00045978
Z 0.00090076 -0.00284987 0.00121371 0.00013010 -0.00017815
TOTAL 0.00126101 0.00476163 0.00135258 0.00100775 0.00049614
16 17 18 19 20
FREQUENCY: 1036.18 1069.18 1101.40 1307.37 1339.56
SYMMETRY: A A A A A
REDUCED MASS: 1.09179 1.50814 1.60028 1.25244 1.29835
IR INTENSITY: 0.75023 0.01056 0.14013 0.00627 0.00467
1 C X 0.01293282 0.02447101 0.04508727 -0.03798550 0.05130182
Y -0.04709070 0.00990934 -0.04639870 -0.00431545 -0.00945373
Z -0.03056115 0.10902679 0.06084165 -0.04059886 0.05001500
2 H X -0.14089565 -0.13177297 -0.10712571 -0.37762298 0.37431061
Y 0.47432677 -0.37273109 -0.07636231 -0.27190666 0.26934698
Z 0.20218072 0.22715834 0.21429386 0.28366004 -0.24423707
3 C X -0.00625903 0.06659995 -0.07440927 0.05126677 0.06805253
Y -0.04559305 -0.01828384 -0.03566401 -0.01207426 -0.00097674
Z -0.03484503 -0.08745804 0.03378922 -0.02070416 -0.02243237
4 H X 0.11647890 0.04384210 -0.01069776 0.16752267 0.17856585
Y 0.45342406 0.37979586 -0.08801744 -0.32280827 -0.31498837
Z 0.26222856 -0.24637641 0.23953048 0.41261862 0.36856000
5 C X 0.00029853 -0.04728893 0.03378799 -0.07223606 -0.06794530
Y 0.00279813 0.01429257 0.04637756 0.02397005 0.01729050
Z 0.01276534 0.01121639 -0.07520060 -0.00126091 0.00638300
6 H X -0.03579739 0.14091189 -0.32499623 -0.04648113 -0.04356221
Y -0.22126323 -0.07428506 0.19234525 0.02031465 0.01172775
Z -0.12922578 0.01937218 -0.11828003 -0.00394723 0.00021494
7 H X 0.07939874 -0.07423947 0.08011701 -0.11569097 -0.11720942
Y 0.26909756 0.21477220 -0.16716499 0.18341728 0.19575887
Z 0.15146333 -0.17465182 0.20518393 -0.20441912 -0.22342052
8 C X -0.00532937 -0.03934334 0.01069975 0.06776020 -0.06085143
Y 0.00342023 -0.00627449 0.04828514 0.01145840 -0.00607821
Z 0.01159515 -0.03199377 -0.08030580 0.03063937 -0.03608825
9 H X -0.08979859 -0.17956081 -0.18657664 0.21965194 -0.23625958
Y 0.28231548 -0.19339691 -0.14118021 0.15163158 -0.16602180
Z 0.11096724 0.11810851 0.14230238 -0.12552653 0.14456616
10 H X 0.05106220 0.14807367 0.36869001 0.04775927 -0.04325112
Y -0.22836735 0.05010886 0.13037692 0.01267210 -0.00509881
Z -0.10889334 0.04696321 0.04180982 0.01772455 -0.02041312
TRANS. SAYVETZ X 0.00001062 0.00010586 -0.00001355 -0.00001686 0.00016659
Y 0.00000463 0.00002017 0.00002325 0.00001176 0.00003385
Z -0.00000336 -0.00000339 0.00000599 -0.00001004 -0.00000326
TOTAL 0.00001206 0.00010782 0.00002756 0.00002288 0.00017002
ROT. SAYVETZ X -0.00129270 0.00086425 0.00089211 0.00019551 -0.00071520
Y 0.00071018 -0.00142701 -0.00105144 -0.00067231 0.00035847
Z 0.00144350 -0.00177934 -0.00049871 -0.00049328 -0.00005542
TOTAL 0.00206376 0.00243913 0.00146632 0.00085647 0.00080193
21 22 23 24 25
FREQUENCY: 1427.82 1459.08 1700.30 1710.79 3144.92
SYMMETRY: A A A A A
REDUCED MASS: 1.14924 1.24664 5.67473 4.11433 1.07857
IR INTENSITY: 0.07238 0.30255 0.06290 0.09429 0.14262
1 C X -0.06007249 -0.03467890 0.10805160 0.12239034 0.03877205
Y -0.02630738 -0.04590897 0.07984784 0.05390239 -0.00442776
Z 0.02386257 0.06038779 -0.06921614 -0.03079551 0.03561925
2 H X 0.13511419 0.11880353 -0.02878867 -0.05185161 -0.46093003
Y 0.12365921 0.06917330 -0.02380918 -0.08920737 0.05739865
Z -0.16725689 -0.08254672 0.08068833 0.15817050 -0.43123373
3 C X 0.03875402 0.00243825 0.05216924 -0.08595269 -0.05021468
Y -0.03443788 0.04933487 -0.09402024 0.07235541 0.00353402
Z 0.04558419 -0.06836851 0.10607716 -0.07872072 0.01488552
4 H X -0.02477669 0.05754433 0.01361889 -0.03775472 0.60067553
Y 0.13567533 -0.08600241 0.02472981 -0.09016447 -0.03706660
Z -0.20143773 0.12510339 -0.08388387 0.16122456 -0.18432968
5 C X 0.02319202 -0.03685113 -0.06962524 0.07751013 -0.00530455
Y -0.01245845 0.01609167 0.07158561 -0.07074145 0.00876406
Z 0.00769796 -0.00801604 -0.06789804 0.06721918 -0.00974092
6 H X -0.41420665 0.43915799 0.11592844 -0.14437006 -0.06234623
Y 0.16715250 -0.18945579 0.01596667 0.02044603 -0.09345615
Z -0.06000811 0.05450225 -0.04905426 0.06096121 0.16662487
7 H X -0.05358127 0.03515651 -0.05229154 0.05252446 0.12823105
Y 0.23612161 -0.21568408 -0.09881597 0.07056696 -0.01639837
Z -0.31981654 0.30401079 0.11965874 -0.13781554 -0.04230054
8 C X -0.02686829 -0.03872801 -0.10308048 -0.10955167 0.01108234
Y -0.00830808 -0.00935854 -0.05624215 -0.05407089 0.00769732
Z -0.00386673 -0.00938562 0.02811391 0.02408623 -0.00619687
9 H X 0.22798095 0.19553619 0.02203560 0.02495584 -0.10414029
Y 0.21329953 0.19122854 0.10122945 0.07270668 0.00390634
Z -0.25867142 -0.24612961 -0.12640656 -0.14382164 -0.10029516
10 H X 0.42702117 0.43775779 0.07823435 0.10424723 -0.03401019
Y 0.09469445 0.10982801 -0.03323460 -0.00165379 -0.09974990
Z 0.13459287 0.14722605 0.09385321 0.11823008 0.17998077
TRANS. SAYVETZ X -0.00005675 0.00016578 0.00008239 0.00009571 0.00002982
Y 0.00005608 0.00004980 0.00000986 -0.00009593 -0.00000491
Z -0.00009003 -0.00005784 0.00005098 0.00011706 0.00002986
TOTAL 0.00012030 0.00018251 0.00009739 0.00017907 0.00004249
ROT. SAYVETZ X -0.00041150 -0.00058249 0.00021712 -0.00043712 -0.00012417
Y 0.00125340 0.00054108 -0.00032653 -0.00008313 0.00000282
Z 0.00109912 0.00059974 -0.00036659 -0.00009506 -0.00001379
TOTAL 0.00171709 0.00099587 0.00053680 0.00045499 0.00012496
26 27 28 29 30
FREQUENCY: 3151.73 3155.11 3164.11 3245.34 3246.72
SYMMETRY: A A A A A
REDUCED MASS: 1.06191 1.06951 1.08888 1.11602 1.11640
IR INTENSITY: 0.53596 0.12612 0.04283 0.33141 0.14905
1 C X -0.01961876 -0.02071335 -0.03823533 -0.00590148 0.00546028
Y 0.00460347 -0.00139717 0.00277297 0.00026888 -0.00068153
Z -0.02198870 -0.01200960 -0.03164598 -0.00474049 0.00509453
2 H X 0.26321093 0.17825887 0.40118587 0.05512800 -0.05348898
Y -0.03479225 -0.02007542 -0.05396025 -0.00593939 0.00695975
Z 0.24969392 0.16270239 0.37847030 0.05092364 -0.04956359
3 C X -0.02924506 0.02111976 -0.04844468 0.00669937 0.00773965
Y -0.00017503 -0.00518060 0.00501343 -0.00086884 -0.00051092
Z 0.01139661 -0.00120240 0.01176223 -0.00150099 -0.00232326
4 H X 0.36449260 -0.20643427 0.53213706 -0.06575862 -0.07576622
Y -0.02054246 0.01494391 -0.02890158 0.00498941 0.00444880
Z -0.11431753 0.06036647 -0.16536440 0.01980829 0.02281423
5 C X -0.02330672 -0.03409829 0.02509329 0.04304048 0.04687337
Y 0.02117329 0.02470920 -0.01508776 0.01536616 0.01669515
Z -0.01858469 -0.01841392 0.00873071 -0.04363691 -0.04745418
6 H X -0.12392861 -0.12458530 0.06201112 -0.14245841 -0.15481675
Y -0.18444248 -0.18416059 0.09342861 -0.23337884 -0.25276422
Z 0.32625121 0.32436863 -0.16344719 0.40700700 0.44017498
7 H X 0.38360619 0.48513246 -0.32052151 -0.38195175 -0.41716619
Y -0.05028978 -0.06364246 0.04212734 0.05528898 0.06168637
Z -0.12119734 -0.15087779 0.09896210 0.11149685 0.12163721
8 C X -0.03334518 0.04209808 0.02733943 -0.01802073 0.01658966
Y -0.01665556 0.01768679 0.00981414 0.02246925 -0.02067903
Z 0.00569869 -0.00048113 0.00366613 -0.06238647 0.05740669
9 H X 0.30488388 -0.37218743 -0.23710580 0.32515357 -0.30023281
Y -0.01037128 0.01265778 0.00798717 -0.00548696 0.00390819
Z 0.28657813 -0.34673988 -0.22001145 0.29193629 -0.26924293
10 H X 0.06415923 -0.06021912 -0.02992003 -0.09751147 0.08870538
Y 0.19396080 -0.18624132 -0.09059321 -0.25883890 0.23738271
Z -0.34751733 0.33253685 0.16051866 0.45555850 -0.41729131
TRANS. SAYVETZ X 0.00006713 0.00005676 0.00001018 0.00000756 0.00004765
Y 0.00004344 -0.00003696 0.00000743 -0.00000968 -0.00001222
Z -0.00005894 0.00006401 -0.00001746 0.00001210 0.00002867
TOTAL 0.00009934 0.00009319 0.00002154 0.00001724 0.00005694
ROT. SAYVETZ X -0.00001638 -0.00016451 0.00002792 -0.00001244 -0.00011756
Y 0.00004520 -0.00006819 -0.00001809 -0.00014614 0.00003372
Z 0.00006584 -0.00014794 0.00003521 -0.00004662 -0.00006375
TOTAL 0.00008152 0.00023152 0.00004844 0.00015390 0.00013792
REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).
NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)
-------------------------------
THERMOCHEMISTRY AT T= 298.15 K
-------------------------------
USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P= 1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY 1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
83.36144 319.28699 392.92240
THE ROTATIONAL SYMMETRY NUMBER IS 1.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
21.62976 5.64723 4.58892
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000)
0.085119 HARTREE/MOLECULE 18681.354213 CM**-1/MOLECULE
53.412726 KCAL/MOL 223.478844 KJ/MOL
Q LN Q
ELEC. 1.00000E+00 0.000000
TRANS. 1.56175E+07 16.563900
ROT. 3.66073E+04 10.508004
VIB. 3.13824E+00 1.143663
TOT. 1.79418E+12 28.215567
E H G CV CP S
KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 3.718 6.197 -41.061 12.472 20.786 158.505
ROT. 3.718 3.718 -26.049 12.472 12.472 99.839
VIB. 228.344 228.344 220.644 41.090 41.090 25.827
TOTAL 235.781 238.260 153.534 66.033 74.348 284.172
VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 4865.266 J/MOL
E H G CV CP S
KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC. 0.000 0.000 0.000 0.000 0.000 0.000
TRANS. 0.889 1.481 -9.814 2.981 4.968 37.884
ROT. 0.889 0.889 -6.226 2.981 2.981 23.862
VIB. 54.576 54.576 52.735 9.821 9.821 6.173
TOTAL 56.353 56.945 36.696 15.782 17.770 67.919
VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 1162.826 CAL/MOL
......END OF NORMAL COORDINATE ANALYSIS......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 942.8 ( 15.7 MIN)
TOTAL WALL CLOCK TIME= 949.9 SECONDS, CPU UTILIZATION IS 99.25%
1121202 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jan 23 21:20:06 2013
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 938.894 + 3.912 = 942.806
1: 937.542 + 5.268 = 942.810
2: 936.810 + 3.964 = 940.774
3: 936.782 + 4.544 = 941.326
4: 936.574 + 4.88 = 940.662
5: 936.534 + 3.20 = 939.554
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Dictionary file copied to NFS disk
total 884
-rw-r--r-- 1 www-data www-data 970 Jan 23 21:04 butadieneDFT.inp
-rw------- 1 www-data www-data 895801 Jan 23 21:20 butadieneDFT.out
-rw-r--r-- 1 www-data www-data 1510 Jan 23 21:04 butadieneDFT.sub
Files used on the master node thebrain were:
-rw------- 1 www-data www-data 970 Jan 23 21:04 /home/www-data/scr/butadieneDFT.F05
-rw------- 1 www-data www-data 2584880 Jan 23 21:20 /home/www-data/scr/butadieneDFT.F10
-rw------- 1 www-data www-data 5094256 Jan 23 21:19 /home/www-data/scr/butadieneDFT.F22
-rw------- 1 www-data www-data 5094256 Jan 23 21:19 /home/www-data/scr/butadieneDFT.F22.001
-rw------- 1 www-data www-data 5094256 Jan 23 21:19 /home/www-data/scr/butadieneDFT.F22.002
-rw------- 1 www-data www-data 5094256 Jan 23 21:19 /home/www-data/scr/butadieneDFT.F22.003
-rw------- 1 www-data www-data 5094256 Jan 23 21:19 /home/www-data/scr/butadieneDFT.F22.004
-rw------- 1 www-data www-data 5094256 Jan 23 21:19 /home/www-data/scr/butadieneDFT.F22.005
--- Cleaning up scratch directories on 1 remote nodes. ---
Wed Jan 23 21:20:09 EST 2013
0.0u 0.0s 15:52.96 0.0% 0+0k 0+5080io 0pf+0w
ch5m3d-1.2.5+dfsg/qchem/data/admin/butadiene/butadiene.inp 0000755 0001750 0001750 00000001712 12230555426 023435 0 ustar georgesk georgesk !
! GAMESS Calculation input file
! 1,3-butadiene in s-cis conformation with DFT Functional
!
$CONTRL SCFTYP=RHF MAXIT=50 RUNTYP=OPTIMIZE
COORD=UNIQUE MULT=1
DFTTYP=PBE0
ICHARG=0
MOLPLT=.FALSE. PLTORB=.FALSE. $END
$SYSTEM TIMLIM=480 MWORDS=6 $END
$STATPT OPTTOL=0.00005 NSTEP=30 HSSEND=.TRUE. $END
$DFT METHOD=GRID NLEB=590 $END
$BASIS GBASIS=N311 NGAUSS=6
NDFUNC=1 NPFUNC=1 $END
$SCF DIRSCF=.T. $END
$GUESS GUESS=HUCKEL $END
$DATA
1,3-butadiene in s-cis conformation with DFT Functional
C1
C 6 0.406 -0.421 0.749
H 1 1.178 -0.471 1.500
C 6 0.755 0.318 -0.482
H 1 1.773 0.209 -0.820
C 6 -0.066 1.097 -1.164
H 1 0.252 1.595 -2.062
H 1 -1.077 1.275 -0.843
C 6 -0.747 -1.025 0.976
H 1 -1.533 -1.043 0.242
H 1 -0.940 -1.534 1.904
$END
ch5m3d-1.2.5+dfsg/qchem/password.php 0000644 0001750 0001750 00000010663 12230555424 017377 0 ustar georgesk georgesk
CH5M3D