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|
----- GAMESS execution script 'rungms' -----
This job is running on host jordan-wkst2
under operating system Linux at Mon 05 Aug 2019 01:02:00 PM EDT
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
tmpfs 5053572 8868 5044704 1% /tmp
GAMESS temporary binary files will be written to /tmp
GAMESS supplementary output files will be written to /home/shiv/.gamess
Copying input file dvb_td.inp to your run's scratch directory...
cp dvb_td.inp /tmp/dvb_td.F05
unset echo
Assuming a single but multicore node.
/opt/gamess/ddikick.x /opt/gamess/gamess.00.x dvb_td -ddi 1 4 jordan-wkst2:cpus=4 -scr /tmp
Distributed Data Interface kickoff program.
Initiating 4 compute processes on 1 nodes to run the following command:
/opt/gamess/gamess.00.x dvb_td
******************************************************
* GAMESS VERSION = 30 SEP 2018 (R3) *
* 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,
COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN,
WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA,
TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER,
MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, BUU PHAM,
SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, 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
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH
UNIVERSITY OF MINNESOTA:
YINAN SHU
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: ANNA POMOGAEVA, 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, JUNJI SEINO,
YUYA NAKAJIMA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
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
UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV
A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES:
IGOR S. GERASIMOV
PARALLEL VERSION RUNNING ON 4 PROCESSORS IN 1 NODES.
EXECUTION OF GAMESS BEGUN Mon Aug 5 13:02:00 2019
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL COORD=PRINAXIS SCFTYP=RHF DFTTYP=B3LYP TDDFT=EXCITE
INPUT CARD> AIMPAC=.t. $END
INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=50 $END
INPUT CARD> $BASIS GBASIS=N21 ngauss=3 NDFUNC=1 $END
INPUT CARD> $TDDFT NSTATE=10 $END
INPUT CARD> $DATA
INPUT CARD>divinylbenzene
INPUT CARD> cnh 2
INPUT CARD>
INPUT CARD> C 6.0 -1.4152533224 0.2302217854 0.0000000000
INPUT CARD> C 6.0 1.4152533224 -0.2302217854 0.0000000000
INPUT CARD> C 6.0 -0.4951331558 1.3144608674 0.0000000000
INPUT CARD> C 6.0 0.4951331558 -1.3144608674 0.0000000000
INPUT CARD> C 6.0 0.8894090436 1.0909493743 0.0000000000
INPUT CARD> C 6.0 -0.8894090436 -1.0909493743 0.0000000000
INPUT CARD> H 1.0 -0.8795511985 2.3437343748 0.0000000000
INPUT CARD> H 1.0 0.8795511985 -2.3437343748 0.0000000000
INPUT CARD> H 1.0 1.5779041557 1.9450061275 0.0000000000
INPUT CARD> H 1.0 -1.5779041557 -1.9450061275 0.0000000000
INPUT CARD> C 6.0 2.8845844962 -0.5210893778 0.0000000000
INPUT CARD> C 6.0 -2.8845844962 0.5210893778 0.0000000000
INPUT CARD> H 1.0 3.1403356810 -1.5919605685 0.0000000000
INPUT CARD> H 1.0 -3.1403356810 1.5919605685 0.0000000000
INPUT CARD> C 6.0 3.8800428103 0.3822535424 0.0000000000
INPUT CARD> C 6.0 -3.8800428103 -0.3822535424 0.0000000000
INPUT CARD> H 1.0 3.6946765858 1.4624389570 0.0000000000
INPUT CARD> H 1.0 -3.6946765858 -1.4624389570 0.0000000000
INPUT CARD> H 1.0 4.9316453546 0.0711049543 0.0000000000
INPUT CARD> H 1.0 -4.9316453546 -0.0711049543 0.0000000000
INPUT CARD> $END
INPUT CARD>
50000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N21 IGAUSS= 3 POLAR=COMMON
NDFUNC= 1 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
divinylbenzene
THE POINT GROUP OF THE MOLECULE IS CNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 109.440 IYY= 736.960 IZZ= 846.400
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 2.6723873767 -0.4474975755 0.0000000000
C 6.0 -2.6723873767 0.4474975755 0.0000000000
C 6.0 0.9240960654 -2.4882983238 0.0000000000
C 6.0 -0.9240960654 2.4882983238 0.0000000000
C 6.0 -1.6903153450 -2.0537513083 0.0000000000
C 6.0 1.6903153450 2.0537513083 0.0000000000
H 1.0 1.6414811999 -4.4367028535 0.0000000000
H 1.0 -1.6414811999 4.4367028535 0.0000000000
H 1.0 -2.9988792133 -3.6616122240 0.0000000000
H 1.0 2.9988792133 3.6616122240 0.0000000000
C 6.0 -5.4464326291 1.0100734457 0.0000000000
C 6.0 5.4464326291 -1.0100734457 0.0000000000
H 1.0 -5.9203094679 3.0359538093 0.0000000000
H 1.0 5.9203094679 -3.0359538093 0.0000000000
C 6.0 -7.3354999945 -0.6882242783 0.0000000000
C 6.0 7.3354999945 0.6882242783 0.0000000000
H 1.0 -6.9947119163 -2.7310867941 0.0000000000
H 1.0 6.9947119163 2.7310867941 0.0000000000
H 1.0 -9.3199827904 -0.0909969393 0.0000000000
H 1.0 9.3199827904 0.0909969393 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 2.8677127 * 1.4220392 * 2.4567501 * 2.4601465 *
2 C 2.8677127 * 0.0000000 2.4567501 * 1.4220392 * 1.4219724 *
3 C 1.4220392 * 2.4567501 * 0.0000000 2.8092449 * 1.4024673 *
4 C 2.4567501 * 1.4220392 * 2.8092449 * 0.0000000 2.4375094 *
5 C 2.4601465 * 1.4219724 * 1.4024673 * 2.4375094 * 0.0000000
6 C 1.4219724 * 2.4601465 * 2.4375094 * 1.4024673 * 2.8151156 *
7 H 2.1803468 * 3.4483878 1.0987180 * 3.9079598 2.1676463 *
8 H 3.4483878 2.1803468 * 3.9079598 1.0987180 * 3.4346979
9 H 3.4495619 2.1813005 * 2.1668113 * 3.4346060 1.0970134 *
10 H 2.1813005 * 3.4495619 3.4346060 2.1668113 * 3.9121171
11 C 4.3649827 1.4978445 * 3.8460026 2.5177204 * 2.5650329 *
12 C 1.4978445 * 4.3649827 2.5177204 * 3.8460026 3.8167745
13 H 4.9064997 2.1977811 * 4.6544515 2.6597185 * 3.5020960
14 H 2.1977811 * 4.9064997 2.6597185 * 4.6544515 4.0607702
15 C 5.2974782 2.5397467 * 4.4733852 3.7863509 3.0734574
16 C 2.5397467 * 5.2974782 3.7863509 4.4733852 4.9917930
17 H 5.2564002 2.8391673 * 4.1924221 4.2365376 2.8297580 *
18 H 2.8391673 * 5.2564002 4.2365376 4.1924221 5.2472500
19 H 6.3488929 3.5292791 5.5673925 4.6478418 4.1689036
20 H 3.5292791 6.3488929 4.6478418 5.5673925 5.9359114
6 C 7 H 8 H 9 H 10 H
1 C 1.4219724 * 2.1803468 * 3.4483878 3.4495619 2.1813005 *
2 C 2.4601465 * 3.4483878 2.1803468 * 2.1813005 * 3.4495619
3 C 2.4375094 * 1.0987180 * 3.9079598 2.1668113 * 3.4346060
4 C 1.4024673 * 3.9079598 1.0987180 * 3.4346060 2.1668113 *
5 C 2.8151156 * 2.1676463 * 3.4346979 1.0970134 * 3.9121171
6 C 0.0000000 3.4346979 2.1676463 * 3.9121171 1.0970134 *
7 H 3.4346979 0.0000000 5.0066760 2.4895925 * 4.3452263
8 H 2.1676463 * 5.0066760 0.0000000 4.3452263 2.4895925 *
9 H 3.9121171 2.4895925 * 4.3452263 0.0000000 5.0091238
10 H 1.0970134 * 4.3452263 2.4895925 * 5.0091238 0.0000000
11 C 3.8167745 4.7303206 2.7096482 * 2.7908853 * 4.6841588
12 C 2.5650329 * 2.7096482 * 4.7303206 4.6841588 2.7908853 *
13 H 4.0607702 5.6257609 2.3825009 * 3.8666944 4.7314298
14 H 3.5020960 2.3825009 * 5.6257609 4.7314298 3.8666944
15 C 4.9917930 5.1479260 4.0538821 2.7824518 * 5.9334073
16 C 3.0734574 4.0538821 5.1479260 5.9334073 2.7824518 *
17 H 5.2472500 4.6583518 4.7341194 2.1710819 * 6.2778013
18 H 2.8297580 * 4.7341194 4.6583518 6.2778013 2.1710819 *
19 H 5.9359114 6.2397796 4.7170877 3.8417555 6.8146121
20 H 4.1689036 4.7170877 6.2397796 6.8146121 3.8417555
11 C 12 C 13 H 14 H 15 C
1 C 4.3649827 1.4978445 * 4.9064997 2.1977811 * 5.2974782
2 C 1.4978445 * 4.3649827 2.1977811 * 4.9064997 2.5397467 *
3 C 3.8460026 2.5177204 * 4.6544515 2.6597185 * 4.4733852
4 C 2.5177204 * 3.8460026 2.6597185 * 4.6544515 3.7863509
5 C 2.5650329 * 3.8167745 3.5020960 4.0607702 3.0734574
6 C 3.8167745 2.5650329 * 4.0607702 3.5020960 4.9917930
7 H 4.7303206 2.7096482 * 5.6257609 2.3825009 * 5.1479260
8 H 2.7096482 * 4.7303206 2.3825009 * 5.6257609 4.0538821
9 H 2.7908853 * 4.6841588 3.8666944 4.7314298 2.7824518 *
10 H 4.6841588 2.7908853 * 4.7314298 3.8666944 5.9334073
11 C 0.0000000 5.8625462 1.1009876 * 6.3847195 1.3442342 *
12 C 5.8625462 0.0000000 6.3847195 1.1009876 * 6.7660519
13 H 1.1009876 * 6.3847195 0.0000000 7.0416040 2.1082429 *
14 H 6.3847195 1.1009876 * 7.0416040 0.0000000 7.1238406
15 C 1.3442342 * 6.7660519 2.1082429 * 7.1238406 0.0000000
16 C 6.7660519 1.3442342 * 7.1238406 2.1082429 * 7.7976535
17 H 2.1425765 * 6.6462633 3.1042955 6.8362394 1.0959750 *
18 H 6.6462633 2.1425765 * 6.8362394 3.1042955 7.7961057
19 H 2.1309980 * 7.8291721 2.4442948 * 8.2140051 1.0966683 *
20 H 7.8291721 2.1309980 * 8.2140051 2.4442948 * 8.8233430
16 C 17 H 18 H 19 H 20 H
1 C 2.5397467 * 5.2564002 2.8391673 * 6.3488929 3.5292791
2 C 5.2974782 2.8391673 * 5.2564002 3.5292791 6.3488929
3 C 3.7863509 4.1924221 4.2365376 5.5673925 4.6478418
4 C 4.4733852 4.2365376 4.1924221 4.6478418 5.5673925
5 C 4.9917930 2.8297580 * 5.2472500 4.1689036 5.9359114
6 C 3.0734574 5.2472500 2.8297580 * 5.9359114 4.1689036
7 H 4.0538821 4.6583518 4.7341194 6.2397796 4.7170877
8 H 5.1479260 4.7341194 4.6583518 4.7170877 6.2397796
9 H 5.9334073 2.1710819 * 6.2778013 3.8417555 6.8146121
10 H 2.7824518 * 6.2778013 2.1710819 * 6.8146121 3.8417555
11 C 6.7660519 2.1425765 * 6.6462633 2.1309980 * 7.8291721
12 C 1.3442342 * 6.6462633 2.1425765 * 7.8291721 2.1309980 *
13 H 7.1238406 3.1042955 6.8362394 2.4442948 * 8.2140051
14 H 2.1082429 * 6.8362394 3.1042955 8.2140051 2.4442948 *
15 C 7.7976535 1.0959750 * 7.7961057 1.0966683 * 8.8233430
16 C 0.0000000 7.7961057 1.0959750 * 8.8233430 1.0966683 *
17 H 7.7961057 0.0000000 7.9471662 1.8616933 * 8.7615745
18 H 1.0959750 * 7.9471662 0.0000000 8.7615745 1.8616933 *
19 H 8.8233430 1.8616933 * 8.7615745 0.0000000 9.8643159
20 H 1.0966683 * 8.7615745 1.8616933 * 9.8643159 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
4 S 1 172.2560000 0.061766907377
4 S 2 25.9109000 0.358794042852
4 S 3 5.5333500 0.700713083689
5 L 4 3.6649800 -0.395895162119 0.236459946619
5 L 5 0.7705450 1.215834355681 0.860618805716
6 L 6 0.1958570 1.000000000000 1.000000000000
C
10 S 7 172.2560000 0.061766907377
10 S 8 25.9109000 0.358794042852
10 S 9 5.5333500 0.700713083689
11 L 10 3.6649800 -0.395895162119 0.236459946619
11 L 11 0.7705450 1.215834355681 0.860618805716
12 L 12 0.1958570 1.000000000000 1.000000000000
C
16 S 13 172.2560000 0.061766907377
16 S 14 25.9109000 0.358794042852
16 S 15 5.5333500 0.700713083689
17 L 16 3.6649800 -0.395895162119 0.236459946619
17 L 17 0.7705450 1.215834355681 0.860618805716
18 L 18 0.1958570 1.000000000000 1.000000000000
H
21 S 19 5.4471780 0.156284978695
21 S 20 0.8245472 0.904690876670
22 S 21 0.1831916 1.000000000000
H
25 S 22 5.4471780 0.156284978695
25 S 23 0.8245472 0.904690876670
26 S 24 0.1831916 1.000000000000
C
30 S 25 172.2560000 0.061766907377
30 S 26 25.9109000 0.358794042852
30 S 27 5.5333500 0.700713083689
31 L 28 3.6649800 -0.395895162119 0.236459946619
31 L 29 0.7705450 1.215834355681 0.860618805716
32 L 30 0.1958570 1.000000000000 1.000000000000
H
35 S 31 5.4471780 0.156284978695
35 S 32 0.8245472 0.904690876670
36 S 33 0.1831916 1.000000000000
C
40 S 34 172.2560000 0.061766907377
40 S 35 25.9109000 0.358794042852
40 S 36 5.5333500 0.700713083689
41 L 37 3.6649800 -0.395895162119 0.236459946619
41 L 38 0.7705450 1.215834355681 0.860618805716
42 L 39 0.1958570 1.000000000000 1.000000000000
H
45 S 40 5.4471780 0.156284978695
45 S 41 0.8245472 0.904690876670
46 S 42 0.1831916 1.000000000000
H
49 S 43 5.4471780 0.156284978695
49 S 44 0.8245472 0.904690876670
50 S 45 0.1831916 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 50
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
NUMBER OF ELECTRONS = 70
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 35
NUMBER OF OCCUPIED ORBITALS (BETA ) = 35
TOTAL NUMBER OF ATOMS = 20
THE NUCLEAR REPULSION ENERGY IS 445.9370123699
SELECTED MURRAY-HANDY-LAMING RADIAL GRID
LEGACY BECKE'S FUZZY CELL METHOD
SELECTED ORIGINAL BECKE'S PARTITION FUNCTION
LEBEDEV GRID-BASED DFT OPTIONS
------------------------------
DFTTYP=B3LYP
NRAD = 96 NLEB = 302
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=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=B3LYP TDDFT =EXCITE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= T 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= 50000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 50000000 WORDS.
TIMLIM= 3000.00 MINUTES, OR 2.1 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
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= 1 110 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
----------------------
TDDFT INPUT PARAMETERS
----------------------
NSTATE= 10 IROOT= 1 MULT= 1
MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07
TDPRP = F TAMMD= F TPA= F
ALPHA = F BETA= F PFREQ= 0.00 0.00
NRAD= 48 NLEB= 110
------------------------------------------
THE POINT GROUP IS CNH, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 45 AU = 10 BU = 45 BG = 10
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.17 TOTAL CPU TIME= 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 188.89%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 180.00%
-------------
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 117020 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
35 ORBITALS ARE OCCUPIED ( 10 CORE ORBITALS).
11=AG 12=BU 13=AG 14=BU 15=BU 16=AG 17=AG
18=AG 19=BU 20=AG 21=BU 22=AU 23=BU 24=BU
25=AG 26=BG 27=BU 28=AG 29=AU 30=BU 31=BU
32=BG 33=AG 34=BG 35=AG 36=AU 37=AU 38=BG
39=AU 40=BG 41=AG 42=AG 43=AG 44=AG 45=AG
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 0.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 186.21%
----------------------
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
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90631 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 5679 INTEGRALS, T= 0.00
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 17 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 18 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 19 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 20 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 21 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 22 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 23 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 24 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 25 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 26 1 1 1 NREC = 1 INTLOC =13569
II,JST,KST,LST = 27 1 1 1 NREC = 2 INTLOC =12473
II,JST,KST,LST = 28 1 1 1 NREC = 2 INTLOC =12473
II,JST,KST,LST = 29 1 1 1 NREC = 2 INTLOC =12473
II,JST,KST,LST = 30 1 1 1 NREC = 2 INTLOC =12473
II,JST,KST,LST = 31 1 1 1 NREC = 3 INTLOC = 5420
II,JST,KST,LST = 32 1 1 1 NREC = 6 INTLOC = 8915
II,JST,KST,LST = 33 1 1 1 NREC = 14 INTLOC = 8322
II,JST,KST,LST = 34 1 1 1 NREC = 14 INTLOC = 8322
II,JST,KST,LST = 35 1 1 1 NREC = 14 INTLOC = 8322
II,JST,KST,LST = 36 1 1 1 NREC = 15 INTLOC = 7329
II,JST,KST,LST = 37 1 1 1 NREC = 17 INTLOC = 5097
II,JST,KST,LST = 38 1 1 1 NREC = 17 INTLOC = 5097
II,JST,KST,LST = 39 1 1 1 NREC = 17 INTLOC = 5097
II,JST,KST,LST = 40 1 1 1 NREC = 17 INTLOC = 5097
II,JST,KST,LST = 41 1 1 1 NREC = 18 INTLOC =10471
II,JST,KST,LST = 42 1 1 1 NREC = 24 INTLOC = 9672
II,JST,KST,LST = 43 1 1 1 NREC = 35 INTLOC = 7333
II,JST,KST,LST = 44 1 1 1 NREC = 35 INTLOC = 7333
II,JST,KST,LST = 45 1 1 1 NREC = 35 INTLOC = 7333
II,JST,KST,LST = 46 1 1 1 NREC = 36 INTLOC = 9903
II,JST,KST,LST = 47 1 1 1 NREC = 40 INTLOC =10162
II,JST,KST,LST = 48 1 1 1 NREC = 40 INTLOC =10162
II,JST,KST,LST = 49 1 1 1 NREC = 40 INTLOC =10162
II,JST,KST,LST = 50 1 1 1 NREC = 42 INTLOC = 7528
SCHWARZ INEQUALITY TEST SKIPPED 220262 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 2962843
200 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.21 TOTAL CPU TIME= 0.8 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 150.00%
--------------------------
R-B3LYP SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 445.9370123699
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06
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= 773717 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.690E-08
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1831915800 OF TYPE -S-
ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 172.2560000000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -381.6188641864 -381.6188641864 0.291260875 0.528791165
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -382.2883171216 -0.6694529351 0.081273232 0.083334265
3 2 0 -382.3116034955 -0.0232863740 0.034489587 0.015357348
4 3 0 -382.3139441345 -0.0023406390 0.009903722 0.008073712
5 4 0 -382.3143962956 -0.0004521610 0.002482520 0.001795907
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
6 5 0 -384.6293211790 -2.3149248834 0.104794792 0.097609742
7 6 0 -384.6609254390 -0.0316042600 0.029135836 0.027146551
8 7 0 -384.6644462877 -0.0035208487 0.016089961 0.018016294
9 8 0 -384.6669290197 -0.0024827320 0.004329843 0.006138104
10 9 0 -384.6670850477 -0.0001560279 0.000756081 0.000962908
11 10 0 -384.6670890450 -0.0000039974 0.000239674 0.000202227
DFT CODE IS SWITCHING BACK TO THE FINE GRID
* * * INITIATING DIIS PROCEDURE * * *
12 11 0 -384.6644275969 0.0026614482 0.001278965 0.001877311
13 12 0 -384.6644421353 -0.0000145385 0.000427249 0.000153304
14 13 0 -384.6644420381 0.0000000972 0.000301341 0.000251029
15 14 0 -384.6644423812 -0.0000003431 0.000052000 0.000067187
16 15 0 -384.6644423955 -0.0000000143 0.000018414 0.000026638
17 16 0 -384.6644423987 -0.0000000032 0.000003826 0.000002577
18 17 0 -384.6644423987 -0.0000000000 0.000002135 0.000001306
19 18 0 -384.6644423987 -0.0000000000 0.000000135 0.000000119
20 19 0 -384.6644423987 0.0000000000 0.000000060 0.000000038
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 13.5 SECONDS ( 0.7 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 3.1 SECONDS ( 0.2 SEC/ITER)
FINAL R-B3LYP ENERGY IS -384.6644423987 AFTER 20 ITERATIONS
DFT EXCHANGE + CORRELATION ENERGY = -46.3724622733
TOTAL ELECTRON NUMBER = 69.9992198809
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.1439 -10.1438 -10.1346 -10.1346 -10.1334
BU AG BU AG AG
1 C 1 S 0.694546 0.694023 -0.033347 0.033192 0.016508
2 C 1 S 0.078757 0.077660 -0.001941 0.001920 0.000788
3 C 1 X -0.000543 -0.000143 0.001410 -0.001268 0.000604
4 C 1 Y 0.000054 -0.000018 0.000235 -0.000335 0.001079
5 C 1 Z -0.000000 0.000000 0.000000 0.000000 0.000000
6 C 1 S -0.084907 -0.069220 -0.010724 0.009854 0.004603
7 C 1 X 0.013543 0.001482 -0.017024 0.017092 -0.004865
8 C 1 Y -0.002615 -0.000683 -0.003609 0.007659 -0.019499
9 C 1 Z -0.000000 0.000000 0.000000 0.000000 0.000000
10 C 2 S -0.694546 0.694023 0.033347 0.033192 0.016508
11 C 2 S -0.078757 0.077660 0.001941 0.001920 0.000788
12 C 2 X -0.000543 0.000143 0.001410 0.001268 -0.000604
13 C 2 Y 0.000054 0.000018 0.000235 0.000335 -0.001079
14 C 2 Z -0.000000 0.000000 0.000000 0.000000 0.000000
15 C 2 S 0.084907 -0.069220 0.010724 0.009854 0.004603
16 C 2 X 0.013543 -0.001482 -0.017024 -0.017092 0.004865
17 C 2 Y -0.002615 0.000683 -0.003609 -0.007659 0.019499
18 C 2 Z -0.000000 0.000000 0.000000 0.000000 0.000000
19 C 3 S -0.038543 -0.040975 0.043040 -0.079204 0.578757
20 C 3 S -0.007490 -0.007193 0.005242 -0.009919 0.065921
21 C 3 X -0.001081 -0.000182 0.000398 -0.000105 -0.000853
22 C 3 Y -0.001017 -0.001155 -0.000140 -0.000319 0.001260
23 C 3 Z -0.000000 0.000000 0.000000 0.000000 0.000000
24 C 3 S 0.033875 0.019641 -0.011243 0.013841 -0.067216
25 C 3 X 0.004193 0.005366 -0.000741 0.002203 0.006169
26 C 3 Y 0.020069 0.007328 -0.003134 0.006976 -0.016064
27 C 3 Z -0.000000 0.000000 0.000000 0.000000 0.000000
28 C 4 S 0.038543 -0.040975 -0.043040 -0.079204 0.578757
29 C 4 S 0.007490 -0.007193 -0.005242 -0.009919 0.065921
30 C 4 X -0.001081 0.000182 0.000398 0.000105 0.000853
31 C 4 Y -0.001017 0.001155 -0.000140 0.000319 -0.001260
32 C 4 Z -0.000000 0.000000 0.000000 0.000000 0.000000
33 C 4 S -0.033875 0.019641 0.011243 0.013841 -0.067216
34 C 4 X 0.004193 -0.005366 -0.000741 -0.002203 -0.006169
35 C 4 Y 0.020069 -0.007328 -0.003134 -0.006976 0.016064
36 C 4 Z -0.000000 0.000000 0.000000 0.000000 0.000000
37 C 5 S 0.036011 -0.037160 -0.032588 -0.020481 -0.384981
38 C 5 S 0.007240 -0.006652 -0.003834 -0.002351 -0.045936
39 C 5 X -0.000722 -0.000129 0.000609 0.000343 -0.001436
40 C 5 Y 0.001325 -0.001180 -0.000376 -0.000290 -0.001162
41 C 5 Z -0.000000 0.000000 0.000000 0.000000 0.000000
42 C 5 S -0.034071 0.018385 0.003134 -0.003571 0.056205
43 C 5 X -0.002408 -0.003942 0.002935 0.002523 0.012017
44 C 5 Y -0.020689 0.009440 0.000929 -0.001707 0.011939
45 C 5 Z -0.000000 0.000000 0.000000 0.000000 0.000000
46 C 6 S -0.036011 -0.037160 0.032588 -0.020481 -0.384981
47 C 6 S -0.007240 -0.006652 0.003834 -0.002351 -0.045936
48 C 6 X -0.000722 0.000129 0.000609 -0.000343 0.001436
49 C 6 Y 0.001325 0.001180 -0.000376 0.000290 0.001162
50 C 6 Z -0.000000 0.000000 0.000000 0.000000 0.000000
51 C 6 S 0.034071 0.018385 -0.003134 -0.003571 0.056205
52 C 6 X -0.002408 0.003942 0.002935 -0.002523 -0.012017
53 C 6 Y -0.020689 -0.009440 0.000929 0.001707 -0.011939
54 C 6 Z -0.000000 0.000000 0.000000 0.000000 0.000000
55 H 7 S 0.000194 -0.000665 -0.000033 0.000403 -0.001327
56 H 7 S 0.002671 0.000418 0.000951 0.000055 0.003684
57 H 8 S -0.000194 -0.000665 0.000033 0.000403 -0.001327
58 H 8 S -0.002671 0.000418 -0.000951 0.000055 0.003684
59 H 9 S -0.000076 -0.000777 0.000369 0.000313 0.000787
60 H 9 S -0.003057 0.000858 -0.000119 0.000213 -0.001264
61 H 10 S 0.000076 -0.000777 -0.000369 0.000313 0.000787
62 H 10 S 0.003057 0.000858 0.000119 0.000213 -0.001264
63 C 11 S 0.037764 -0.039497 0.693658 0.690958 0.053668
64 C 11 S 0.006086 -0.006470 0.076613 0.076297 0.005313
65 C 11 X 0.000744 -0.000689 -0.000054 -0.000108 0.000012
66 C 11 Y -0.000348 0.000356 -0.000796 -0.000869 0.000145
67 C 11 Z -0.000000 0.000000 0.000000 0.000000 0.000000
68 C 11 S -0.014234 0.018263 -0.065744 -0.065357 -0.002539
69 C 11 X -0.006817 0.009158 -0.002142 -0.001027 -0.002021
70 C 11 Y 0.003220 -0.003901 0.011917 0.013283 -0.005284
71 C 11 Z -0.000000 0.000000 0.000000 0.000000 0.000000
72 C 12 S -0.037764 -0.039497 -0.693658 0.690958 0.053668
73 C 12 S -0.006086 -0.006470 -0.076613 0.076297 0.005313
74 C 12 X 0.000744 0.000689 -0.000054 0.000108 -0.000012
75 C 12 Y -0.000348 -0.000356 -0.000796 0.000869 -0.000145
76 C 12 Z -0.000000 0.000000 0.000000 0.000000 0.000000
77 C 12 S 0.014234 0.018263 0.065744 -0.065357 -0.002539
78 C 12 X -0.006817 -0.009158 -0.002142 0.001027 0.002021
79 C 12 Y 0.003220 0.003901 0.011917 -0.013283 0.005284
80 C 12 Z -0.000000 0.000000 0.000000 0.000000 0.000000
81 H 13 S 0.000343 -0.000373 -0.001508 -0.001635 0.000503
82 H 13 S -0.000145 0.000343 0.006699 0.006157 0.001914
83 H 14 S -0.000343 -0.000373 0.001508 -0.001635 0.000503
84 H 14 S 0.000145 0.000343 -0.006699 0.006157 0.001914
85 C 15 S 0.001407 -0.001648 -0.028922 -0.028731 -0.005778
86 C 15 S 0.000163 -0.000244 -0.006374 -0.006359 -0.001106
87 C 15 X 0.000302 -0.000309 -0.001512 -0.001417 -0.000705
88 C 15 Y 0.000145 -0.000191 -0.001005 -0.000979 -0.000250
89 C 15 Z -0.000000 0.000000 0.000000 0.000000 0.000000
90 C 15 S 0.001846 -0.001700 0.024467 0.025583 -0.002184
91 C 15 X 0.001884 -0.002175 0.012260 0.012420 0.000901
92 C 15 Y -0.000687 0.001129 0.004670 0.005032 -0.000413
93 C 15 Z -0.000000 0.000000 0.000000 0.000000 0.000000
94 C 16 S -0.001407 -0.001648 0.028922 -0.028731 -0.005778
95 C 16 S -0.000163 -0.000244 0.006374 -0.006359 -0.001106
96 C 16 X 0.000302 0.000309 -0.001512 0.001417 0.000705
97 C 16 Y 0.000145 0.000191 -0.001005 0.000979 0.000250
98 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000
99 C 16 S -0.001846 -0.001700 -0.024467 0.025583 -0.002184
100 C 16 X 0.001884 0.002175 0.012260 -0.012420 -0.000901
101 C 16 Y -0.000687 -0.001129 0.004670 -0.005032 0.000413
102 C 16 Z -0.000000 0.000000 0.000000 0.000000 0.000000
103 H 17 S -0.000359 0.000454 -0.001376 -0.001343 -0.000277
104 H 17 S -0.000145 0.000273 -0.001296 -0.001384 0.000760
105 H 18 S 0.000359 0.000454 0.001376 -0.001343 -0.000277
106 H 18 S 0.000145 0.000273 0.001296 -0.001384 0.000760
107 H 19 S 0.000195 -0.000260 -0.000266 -0.000320 0.000159
108 H 19 S 0.000202 -0.000304 0.001826 0.001737 0.000883
109 H 20 S -0.000195 -0.000260 0.000266 -0.000320 0.000159
110 H 20 S -0.000202 -0.000304 -0.001826 0.001737 0.000883
6 7 8 9 10
-10.1334 -10.1320 -10.1317 -10.1215 -10.1215
BU BU AG BU AG
1 C 1 S 0.052721 -0.013879 0.056431 -0.003169 0.003918
2 C 1 S 0.001295 -0.000186 0.002499 -0.000148 0.000151
3 C 1 X 0.001114 0.000007 0.002304 0.000561 -0.000555
4 C 1 Y 0.000360 0.002077 -0.000896 0.000336 -0.000357
5 C 1 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
6 C 1 S 0.043193 -0.012935 0.014395 0.000744 -0.000880
7 C 1 X -0.033705 0.008171 -0.016862 -0.000531 0.002063
8 C 1 Y 0.002687 -0.014050 0.011027 -0.001050 0.003140
9 C 1 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
10 C 2 S -0.052721 0.013879 0.056431 0.003169 0.003918
11 C 2 S -0.001295 0.000186 0.002499 0.000148 0.000151
12 C 2 X 0.001114 0.000007 -0.002304 0.000561 0.000555
13 C 2 Y 0.000360 0.002077 0.000896 0.000336 0.000357
14 C 2 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
15 C 2 S -0.043193 0.012935 0.014395 -0.000744 -0.000880
16 C 2 X -0.033705 0.008171 0.016862 -0.000531 -0.002063
17 C 2 Y 0.002687 -0.014050 -0.011027 -0.001050 -0.003140
18 C 2 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
19 C 3 S 0.613023 0.327528 0.378315 -0.001599 0.006182
20 C 3 S 0.070456 0.033679 0.038337 0.000003 -0.000050
21 C 3 X -0.001325 0.001307 0.000631 0.000400 -0.000202
22 C 3 Y 0.001010 0.000571 -0.000857 0.000000 -0.000175
23 C 3 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
24 C 3 S -0.089068 -0.004814 -0.013779 0.000716 0.002632
25 C 3 X 0.017200 -0.011293 -0.003769 -0.004187 0.003295
26 C 3 Y -0.028786 0.004737 0.000156 0.000105 0.002711
27 C 3 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
28 C 4 S -0.613023 -0.327528 0.378315 0.001599 0.006182
29 C 4 S -0.070456 -0.033679 0.038337 -0.000003 -0.000050
30 C 4 X -0.001325 0.001307 -0.000631 0.000400 0.000202
31 C 4 Y 0.001010 0.000571 0.000857 0.000000 0.000175
32 C 4 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
33 C 4 S 0.089068 0.004814 -0.013779 -0.000716 0.002632
34 C 4 X 0.017200 -0.011293 0.003769 -0.004187 -0.003295
35 C 4 Y -0.028786 0.004737 -0.000156 0.000105 -0.002711
36 C 4 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
37 C 5 S -0.324967 0.615191 0.579776 0.000969 0.003282
38 C 5 S -0.039609 0.067491 0.062181 0.000217 0.000154
39 C 5 X -0.001946 0.000038 -0.000139 0.000307 0.000215
40 C 5 Y 0.000175 0.001019 -0.000207 0.000033 0.000156
41 C 5 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
42 C 5 S 0.071951 -0.054854 -0.045350 -0.002873 0.000611
43 C 5 X 0.027707 -0.004542 -0.001142 -0.002645 0.000797
44 C 5 Y 0.018727 -0.010933 -0.009218 -0.000179 -0.002433
45 C 5 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
46 C 6 S 0.324967 -0.615191 0.579776 -0.000969 0.003282
47 C 6 S 0.039609 -0.067491 0.062181 -0.000217 0.000154
48 C 6 X -0.001946 0.000038 0.000139 0.000307 -0.000215
49 C 6 Y 0.000175 0.001019 0.000207 0.000033 -0.000156
50 C 6 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
51 C 6 S -0.071951 0.054854 -0.045350 0.002873 0.000611
52 C 6 X 0.027707 -0.004542 0.001142 -0.002645 -0.000797
53 C 6 Y 0.018727 -0.010933 0.009218 -0.000179 0.002433
54 C 6 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
55 H 7 S -0.002194 -0.000612 -0.001336 0.000304 -0.000220
56 H 7 S 0.000195 0.005748 0.005173 0.000284 0.000834
57 H 8 S 0.002194 0.000612 -0.001336 -0.000304 -0.000220
58 H 8 S -0.000195 -0.005748 0.005173 -0.000284 0.000834
59 H 9 S 0.001522 -0.001813 -0.001903 0.000062 -0.000120
60 H 9 S 0.002776 0.005479 0.006292 -0.001401 -0.001443
61 H 10 S -0.001522 0.001813 -0.001903 -0.000062 -0.000120
62 H 10 S -0.002776 -0.005479 0.006292 0.001401 -0.001443
63 C 11 S -0.050442 0.007904 0.057262 0.028865 0.029419
64 C 11 S -0.005039 0.000727 0.004878 0.000041 0.000093
65 C 11 X -0.000124 0.000168 -0.000746 0.001819 0.001702
66 C 11 Y 0.000170 0.000497 -0.000039 0.001601 0.001566
67 C 11 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
68 C 11 S -0.006497 0.003554 0.002315 0.017928 0.016813
69 C 11 X -0.005205 0.001031 0.010594 -0.009152 -0.008657
70 C 11 Y 0.000756 -0.000907 0.002703 -0.007873 -0.006744
71 C 11 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
72 C 12 S 0.050442 -0.007904 0.057262 -0.028865 0.029419
73 C 12 S 0.005039 -0.000727 0.004878 -0.000041 0.000093
74 C 12 X -0.000124 0.000168 0.000746 0.001819 -0.001702
75 C 12 Y 0.000170 0.000497 0.000039 0.001601 -0.001566
76 C 12 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
77 C 12 S 0.006497 -0.003554 0.002315 -0.017928 0.016813
78 C 12 X -0.005205 0.001031 -0.010594 -0.009152 0.008657
79 C 12 Y 0.000756 -0.000907 -0.002703 -0.007873 0.006744
80 C 12 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
81 H 13 S 0.000218 0.000005 -0.000736 -0.000735 -0.000818
82 H 13 S -0.000338 0.000569 0.000884 0.001128 0.000867
83 H 14 S -0.000218 -0.000005 -0.000736 0.000735 -0.000818
84 H 14 S 0.000338 -0.000569 0.000884 -0.001128 0.000867
85 C 15 S 0.004224 -0.000433 -0.008980 0.696256 0.696185
86 C 15 S 0.000885 0.000013 -0.001800 0.075061 0.074988
87 C 15 X 0.000193 -0.000066 -0.000273 0.000030 0.000021
88 C 15 Y 0.000200 0.000059 -0.000063 0.000014 0.000047
89 C 15 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
90 C 15 S -0.002067 -0.000521 0.007614 -0.055063 -0.054071
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92 C 15 Y -0.000874 -0.000613 0.003096 -0.004303 -0.003995
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106 107 108 109 110
1.8215 1.9118 1.9404 2.0077 2.4588
AG BU AG AG BU
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83 H 14 S -0.022870 -0.100456 -0.014137 0.220481 0.006189
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85 C 15 S -0.005361 0.017637 -0.013288 0.010823 0.001877
86 C 15 S -0.300737 0.563462 -0.450772 0.083736 0.016272
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88 C 15 Y 0.033933 -0.075703 0.047175 -0.052290 0.017971
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91 C 15 X 0.535723 -1.278075 0.946602 -0.522745 0.035443
92 C 15 Y -0.012491 -0.042007 -0.036068 -0.221187 -0.052521
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95 C 16 S -0.300737 -0.563462 -0.450772 0.083736 -0.016272
96 C 16 X -0.029329 -0.022763 0.022073 0.109925 0.002091
97 C 16 Y -0.033933 -0.075703 -0.047175 0.052290 0.017971
98 C 16 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000
99 C 16 S 1.307151 2.621409 1.736234 -1.489286 -0.048929
100 C 16 X -0.535723 -1.278075 -0.946602 0.522745 0.035443
101 C 16 Y 0.012491 -0.042007 0.036068 0.221187 -0.052521
102 C 16 Z -0.000000 0.000000 -0.000000 -0.000000 0.000000
103 H 17 S -0.120862 0.293941 -0.223417 0.096863 -0.003744
104 H 17 S -0.209273 0.285430 -0.212726 0.075116 -0.046677
105 H 18 S -0.120862 -0.293941 -0.223417 0.096863 0.003744
106 H 18 S -0.209273 -0.285430 -0.212726 0.075116 0.046677
107 H 19 S 0.019441 -0.059780 0.060255 0.015480 -0.001228
108 H 19 S -0.018897 -0.076815 0.089838 0.009722 0.006439
109 H 20 S 0.019441 0.059780 0.060255 0.015480 0.001228
110 H 20 S -0.018897 0.076815 0.089838 0.009722 -0.006439
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 17.49 TOTAL CPU TIME= 18.2 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 121.28%
---------------------------------------------------------------------
PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX
---------------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -1400.7533657063
TWO ELECTRON ENERGY = 570.1519109377
NUCLEAR REPULSION ENERGY = 445.9370123699
------------------
TOTAL ENERGY = -384.6644423987
ELECTRON-ELECTRON POTENTIAL ENERGY = 570.1519109377
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1781.7159438531
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 445.9370123699
------------------
TOTAL POTENTIAL ENERGY = -765.6270205455
TOTAL KINETIC ENERGY = 380.9625781468
VIRIAL RATIO (V/T) = 2.0097171336
---------------------------------------
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 0.978945 0.981895 0.005900 0.005860 0.004796
2 0.978945 0.981895 0.005900 0.005860 0.004796
3 0.008182 0.006394 0.003830 0.012811 0.683877
4 0.008182 0.006394 0.003830 0.012811 0.683877
5 0.007926 0.005925 0.002205 0.000792 0.304978
6 0.007926 0.005925 0.002205 0.000792 0.304978
7 0.000022 0.000004 0.000004 -0.000002 0.000359
8 0.000022 0.000004 0.000004 -0.000002 0.000359
9 0.000027 0.000008 -0.000000 -0.000001 0.000064
10 0.000027 0.000008 -0.000000 -0.000001 0.000064
11 0.004907 0.005784 0.981115 0.973553 0.005836
12 0.004907 0.005784 0.981115 0.973553 0.005836
13 0.000002 0.000003 0.000879 0.000795 0.000028
14 0.000002 0.000003 0.000879 0.000795 0.000028
15 -0.000011 -0.000013 0.006059 0.006186 0.000063
16 -0.000011 -0.000013 0.006059 0.006186 0.000063
17 0.000000 0.000000 -0.000013 -0.000014 -0.000001
18 0.000000 0.000000 -0.000013 -0.000014 -0.000001
19 0.000000 0.000000 0.000022 0.000021 0.000000
20 0.000000 0.000000 0.000022 0.000021 0.000000
6 7 8 9 10
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.014560 0.003986 0.011688 0.000029 0.000075
2 0.014560 0.003986 0.011688 0.000029 0.000075
3 0.762411 0.224131 0.294759 0.000012 0.000095
4 0.762411 0.224131 0.294759 0.000012 0.000095
5 0.217495 0.770606 0.684833 0.000009 0.000018
6 0.217495 0.770606 0.684833 0.000009 0.000018
7 -0.000048 0.000449 0.000447 -0.000000 0.000001
8 -0.000048 0.000449 0.000447 -0.000000 0.000001
9 -0.000173 0.000666 0.000745 -0.000004 -0.000005
10 -0.000173 0.000666 0.000745 -0.000004 -0.000005
11 0.005690 0.000170 0.007245 0.005939 0.005668
12 0.005690 0.000170 0.007245 0.005939 0.005668
13 0.000004 0.000000 0.000011 0.000027 0.000020
14 0.000004 0.000000 0.000011 0.000027 0.000020
15 0.000061 -0.000005 0.000272 0.991340 0.991441
16 0.000061 -0.000005 0.000272 0.991340 0.991441
17 -0.000001 -0.000002 -0.000000 0.001337 0.001353
18 -0.000001 -0.000002 -0.000000 0.001337 0.001353
19 0.000000 -0.000000 0.000000 0.001312 0.001333
20 0.000000 -0.000000 0.000000 0.001312 0.001333
11 12 13 14 15
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.337332 0.307277 0.038140 0.066104 0.241266
2 0.337332 0.307277 0.038140 0.066104 0.241266
3 0.279174 0.054866 0.061396 0.465645 0.074866
4 0.279174 0.054866 0.061396 0.465645 0.074866
5 0.294443 0.074813 0.056962 0.389625 0.151474
6 0.294443 0.074813 0.056962 0.389625 0.151474
7 0.005937 0.004786 0.001497 0.035271 0.003348
8 0.005937 0.004786 0.001497 0.035271 0.003348
9 0.006172 0.005978 0.000256 0.028641 0.008682
10 0.006172 0.005978 0.000256 0.028641 0.008682
11 0.060542 0.346642 0.413547 0.005197 0.152681
12 0.060542 0.346642 0.413547 0.005197 0.152681
13 0.002133 0.016222 0.022300 0.000813 0.005894
14 0.002133 0.016222 0.022300 0.000813 0.005894
15 0.013334 0.176847 0.372792 0.006964 0.318942
16 0.013334 0.176847 0.372792 0.006964 0.318942
17 0.000909 0.008314 0.017533 0.001336 0.017604
18 0.000909 0.008314 0.017533 0.001336 0.017604
19 0.000023 0.004256 0.015578 0.000404 0.025242
20 0.000023 0.004256 0.015578 0.000404 0.025242
16 17 18 19 20
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.215764 0.224010 0.090020 0.145193 0.090092
2 0.215764 0.224010 0.090020 0.145193 0.090092
3 0.128120 0.320003 0.056868 0.174538 0.136180
4 0.128120 0.320003 0.056868 0.174538 0.136180
5 0.179915 0.231948 0.050895 0.246119 0.094612
6 0.179915 0.231948 0.050895 0.246119 0.094612
7 0.001613 0.093036 0.005812 0.039007 0.051873
8 0.001613 0.093036 0.005812 0.039007 0.051873
9 0.040684 0.023093 0.010537 0.091941 0.028659
10 0.040684 0.023093 0.010537 0.091941 0.028659
11 0.169793 0.038737 0.291803 0.088966 0.213564
12 0.169793 0.038737 0.291803 0.088966 0.213564
13 0.018162 0.005610 0.089399 0.034689 0.074261
14 0.018162 0.005610 0.089399 0.034689 0.074261
15 0.180984 0.049074 0.264038 0.121940 0.201065
16 0.180984 0.049074 0.264038 0.121940 0.201065
17 0.033151 0.000957 0.085375 0.025769 0.109440
18 0.033151 0.000957 0.085375 0.025769 0.109440
19 0.031812 0.013533 0.055254 0.031838 0.000254
20 0.031812 0.013533 0.055254 0.031838 0.000254
21 22 23 24 25
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.169150 0.159106 0.171400 0.007950 0.042497
2 0.169150 0.159106 0.171400 0.007950 0.042497
3 0.164053 0.180268 0.083589 0.025328 0.362206
4 0.164053 0.180268 0.083589 0.025328 0.362206
5 0.128356 0.146528 0.249332 0.060637 0.247815
6 0.128356 0.146528 0.249332 0.060637 0.247815
7 0.016208 0.096225 0.061444 0.000436 0.176396
8 0.016208 0.096225 0.061444 0.000436 0.176396
9 0.003134 0.051475 0.156936 0.031077 0.123443
10 0.003134 0.051475 0.156936 0.031077 0.123443
11 0.197297 0.134250 0.045549 0.241356 0.019535
12 0.197297 0.134250 0.045549 0.241356 0.019535
13 0.065716 0.011351 0.000090 0.079923 0.000439
14 0.065716 0.011351 0.000090 0.079923 0.000439
15 0.166364 0.155813 0.128197 0.360076 0.021264
16 0.166364 0.155813 0.128197 0.360076 0.021264
17 0.005329 0.062223 0.073138 0.000605 0.006350
18 0.005329 0.062223 0.073138 0.000605 0.006350
19 0.084392 0.002762 0.030326 0.192614 0.000056
20 0.084392 0.002762 0.030326 0.192614 0.000056
26 27 28 29 30
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.132398 0.038348 0.345620 0.133734 0.204228
2 0.132398 0.038348 0.345620 0.133734 0.204228
3 0.138995 0.135592 0.270206 0.011935 0.194428
4 0.138995 0.135592 0.270206 0.011935 0.194428
5 0.113985 0.088910 0.268208 0.044955 0.155443
6 0.113985 0.088910 0.268208 0.044955 0.155443
7 0.001510 0.072661 0.000000 0.003522 0.001494
8 0.001510 0.072661 0.000000 0.003522 0.001494
9 0.009918 0.000480 0.000000 0.004717 0.131324
10 0.009918 0.000480 0.000000 0.004717 0.131324
11 0.208846 0.139525 0.090568 0.188924 0.148465
12 0.208846 0.139525 0.090568 0.188924 0.148465
13 0.061438 0.067009 0.000000 0.154136 0.020353
14 0.061438 0.067009 0.000000 0.154136 0.020353
15 0.234742 0.256387 0.025397 0.206954 0.070472
16 0.234742 0.256387 0.025397 0.206954 0.070472
17 0.006524 0.161497 0.000000 0.140569 0.018063
18 0.006524 0.161497 0.000000 0.140569 0.018063
19 0.091644 0.039589 0.000000 0.110553 0.055730
20 0.091644 0.039589 0.000000 0.110553 0.055730
31 32 33 34 35
2.000000 2.000000 2.000000 2.000000 2.000000
1 0.202707 0.325436 0.000321 0.000372 0.313802
2 0.202707 0.325436 0.000321 0.000372 0.313802
3 0.133975 0.048926 0.080948 0.515356 0.089317
4 0.133975 0.048926 0.080948 0.515356 0.089317
5 0.190330 0.051566 0.073257 0.483176 0.123228
6 0.190330 0.051566 0.073257 0.483176 0.123228
7 0.142207 0.000000 0.000000 0.000000 0.000000
8 0.142207 0.000000 0.000000 0.000000 0.000000
9 0.055344 0.000000 0.000000 0.000000 0.000000
10 0.055344 0.000000 0.000000 0.000000 0.000000
11 0.078120 0.382240 0.417062 0.000017 0.103954
12 0.078120 0.382240 0.417062 0.000017 0.103954
13 0.083605 0.000000 0.000000 0.000000 0.000000
14 0.083605 0.000000 0.000000 0.000000 0.000000
15 0.053504 0.191833 0.428412 0.001079 0.369698
16 0.053504 0.191833 0.428412 0.001079 0.369698
17 0.038509 0.000000 0.000000 0.000000 0.000000
18 0.038509 0.000000 0.000000 0.000000 0.000000
19 0.021700 0.000000 0.000000 0.000000 0.000000
20 0.021700 0.000000 0.000000 0.000000 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.98650 1.97400
2 C 1 S 0.40251 0.41493
3 C 1 X 0.59609 0.56470
4 C 1 Y 0.61990 0.58871
5 C 1 Z 0.44451 0.41999
6 C 1 S 0.86106 0.52097
7 C 1 X 0.28947 0.48906
8 C 1 Y 0.26891 0.49172
9 C 1 Z 0.54104 0.56346
10 C 2 S 1.98650 1.97400
11 C 2 S 0.40251 0.41493
12 C 2 X 0.59609 0.56470
13 C 2 Y 0.61990 0.58871
14 C 2 Z 0.44451 0.41999
15 C 2 S 0.86106 0.52097
16 C 2 X 0.28947 0.48906
17 C 2 Y 0.26891 0.49172
18 C 2 Z 0.54104 0.56346
19 C 3 S 1.98639 1.97452
20 C 3 S 0.40299 0.42159
21 C 3 X 0.62178 0.59023
22 C 3 Y 0.59438 0.55513
23 C 3 Z 0.44230 0.42365
24 C 3 S 0.91564 0.54104
25 C 3 X 0.26160 0.48052
26 C 3 Y 0.39575 0.52176
27 C 3 Z 0.56246 0.58093
28 C 4 S 1.98639 1.97452
29 C 4 S 0.40299 0.42159
30 C 4 X 0.62178 0.59023
31 C 4 Y 0.59438 0.55513
32 C 4 Z 0.44230 0.42365
33 C 4 S 0.91564 0.54104
34 C 4 X 0.26160 0.48052
35 C 4 Y 0.39575 0.52176
36 C 4 Z 0.56246 0.58093
37 C 5 S 1.98644 1.97446
38 C 5 S 0.40197 0.41998
39 C 5 X 0.61470 0.57943
40 C 5 Y 0.60248 0.56688
41 C 5 Z 0.44451 0.42555
42 C 5 S 0.92532 0.54009
43 C 5 X 0.30667 0.49694
44 C 5 Y 0.35431 0.50786
45 C 5 Z 0.55492 0.57626
46 C 6 S 1.98644 1.97446
47 C 6 S 0.40197 0.41998
48 C 6 X 0.61470 0.57943
49 C 6 Y 0.60248 0.56688
50 C 6 Z 0.44451 0.42555
51 C 6 S 0.92532 0.54009
52 C 6 X 0.30667 0.49694
53 C 6 Y 0.35431 0.50786
54 C 6 Z 0.55492 0.57626
55 H 7 S 0.47285 0.46520
56 H 7 S 0.34267 0.43755
57 H 8 S 0.47285 0.46520
58 H 8 S 0.34267 0.43755
59 H 9 S 0.47460 0.46579
60 H 9 S 0.33922 0.43636
61 H 10 S 0.47460 0.46579
62 H 10 S 0.33922 0.43636
63 C 11 S 1.98593 1.97474
64 C 11 S 0.40422 0.42257
65 C 11 X 0.60354 0.56975
66 C 11 Y 0.60468 0.56239
67 C 11 Z 0.44063 0.41945
68 C 11 S 0.91199 0.54886
69 C 11 X 0.25443 0.48416
70 C 11 Y 0.41445 0.53323
71 C 11 Z 0.55321 0.57049
72 C 12 S 1.98593 1.97474
73 C 12 S 0.40422 0.42257
74 C 12 X 0.60354 0.56975
75 C 12 Y 0.60468 0.56239
76 C 12 Z 0.44063 0.41945
77 C 12 S 0.91199 0.54886
78 C 12 X 0.25443 0.48416
79 C 12 Y 0.41445 0.53323
80 C 12 Z 0.55321 0.57049
81 H 13 S 0.47331 0.46776
82 H 13 S 0.34201 0.43785
83 H 14 S 0.47331 0.46776
84 H 14 S 0.34201 0.43785
85 C 15 S 1.98509 1.97515
86 C 15 S 0.40151 0.42656
87 C 15 X 0.60489 0.56277
88 C 15 Y 0.59817 0.55620
89 C 15 Z 0.44187 0.42931
90 C 15 S 0.96599 0.58153
91 C 15 X 0.38743 0.53003
92 C 15 Y 0.41205 0.53826
93 C 15 Z 0.57455 0.59090
94 C 16 S 1.98509 1.97515
95 C 16 S 0.40151 0.42656
96 C 16 X 0.60489 0.56277
97 C 16 Y 0.59817 0.55620
98 C 16 Z 0.44187 0.42931
99 C 16 S 0.96599 0.58153
100 C 16 X 0.38743 0.53003
101 C 16 Y 0.41205 0.53826
102 C 16 Z 0.57455 0.59090
103 H 17 S 0.47246 0.46189
104 H 17 S 0.34339 0.44591
105 H 18 S 0.47246 0.46189
106 H 18 S 0.34339 0.44591
107 H 19 S 0.47056 0.46027
108 H 19 S 0.33969 0.44072
109 H 20 S 0.47056 0.46027
110 H 20 S 0.33969 0.44072
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 5.1246946
2 -0.0150735 5.1246946
3 0.4398713 -0.0772912 5.1587008
4 -0.0772912 0.4398713 -0.0216722 5.1587008
5 -0.0785693 0.4554663 0.4635989 -0.0757740 5.1453191
6 0.4554663 -0.0785693 -0.0757740 0.4635989 -0.0172378
7 -0.0447514 0.0034052 0.3861582 -0.0000595 -0.0361040
8 0.0034052 -0.0447514 -0.0000595 0.3861582 0.0033548
9 0.0033029 -0.0407881 -0.0368624 0.0034153 0.3845565
10 -0.0407881 0.0033029 0.0034153 -0.0368624 -0.0000793
11 0.0000700 0.3613528 0.0031476 -0.0614455 -0.0548409
12 0.3613528 0.0000700 -0.0614455 0.0031476 0.0030297
13 0.0000037 -0.0470686 -0.0000666 -0.0010594 0.0027033
14 -0.0470686 0.0000037 -0.0010594 -0.0000666 0.0001067
15 0.0000037 -0.0722327 0.0000621 0.0025657 -0.0059659
16 -0.0722327 0.0000037 0.0025657 0.0000621 -0.0000871
17 0.0000008 -0.0057171 -0.0000548 0.0001086 0.0018000
18 -0.0057171 0.0000008 0.0001086 -0.0000548 -0.0000004
19 0.0000000 0.0033224 -0.0000004 -0.0000621 0.0000421
20 0.0033224 0.0000000 -0.0000621 -0.0000004 0.0000003
6 7 8 9 10
6 5.1453191
7 0.0033548 0.5045078
8 -0.0361040 0.0000026 0.5045078
9 -0.0000793 -0.0033047 -0.0000504 0.5005114
10 0.3845565 -0.0000504 -0.0033047 0.0000022 0.5005114
11 0.0030297 -0.0000508 -0.0022235 -0.0054627 -0.0000491
12 -0.0548409 -0.0022235 -0.0000508 -0.0000491 -0.0054627
13 0.0001067 0.0000004 0.0045429 0.0000478 -0.0000016
14 0.0027033 0.0045429 0.0000004 -0.0000016 0.0000478
15 -0.0000871 0.0000027 0.0000859 0.0024434 0.0000003
16 -0.0059659 0.0000859 0.0000027 0.0000003 0.0024434
17 -0.0000004 0.0000013 0.0000033 0.0061822 0.0000000
18 0.0018000 0.0000033 0.0000013 0.0000000 0.0061822
19 0.0000003 -0.0000000 -0.0000039 -0.0000444 -0.0000000
20 0.0000421 -0.0000039 -0.0000000 -0.0000000 -0.0000444
11 12 13 14 15
11 5.0843814
12 -0.0000001 5.0843814
13 0.3849899 -0.0000000 0.5161587
14 -0.0000000 0.3849899 0.0000000 0.5161587
15 0.5489653 -0.0000000 -0.0434570 0.0000000 5.1843397
16 -0.0000000 0.5489653 0.0000000 -0.0434570 0.0000000
17 -0.0484501 -0.0000000 0.0030866 0.0000000 0.3784502
18 -0.0000000 -0.0484501 0.0000000 0.0030866 0.0000000
19 -0.0403292 -0.0000000 -0.0046722 -0.0000000 0.3763868
20 -0.0000000 -0.0403292 -0.0000000 -0.0046722 -0.0000000
16 17 18 19 20
16 5.1843397
17 0.0000000 0.5094504
18 0.3784502 0.0000000 0.5094504
19 -0.0000000 -0.0290086 -0.0000000 0.5046174
20 0.3763868 -0.0000000 -0.0290086 -0.0000000 0.5046174
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.010002 -0.010002 6.027544 -0.027544
2 C 6.010002 -0.010002 6.027544 -0.027544
3 C 6.183281 -0.183281 6.089364 -0.089364
4 C 6.183281 -0.183281 6.089364 -0.089364
5 C 6.191319 -0.191319 6.087445 -0.087445
6 C 6.191319 -0.191319 6.087445 -0.087445
7 H 0.815517 0.184483 0.902749 0.097251
8 H 0.815517 0.184483 0.902749 0.097251
9 H 0.813819 0.186181 0.902146 0.097854
10 H 0.813819 0.186181 0.902146 0.097854
11 C 6.173085 -0.173085 6.085641 -0.085641
12 C 6.173085 -0.173085 6.085641 -0.085641
13 H 0.815314 0.184686 0.905611 0.094389
14 H 0.815314 0.184686 0.905611 0.094389
15 C 6.371563 -0.371563 6.190716 -0.190716
16 C 6.371563 -0.371563 6.190716 -0.190716
17 H 0.815852 0.184148 0.907797 0.092203
18 H 0.815852 0.184148 0.907797 0.092203
19 H 0.810248 0.189752 0.900986 0.099014
20 H 0.810248 0.189752 0.900986 0.099014
-------------------------------
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 2.868 0.085 1 3 1.422 1.319 1 6 1.422 1.338
1 12 1.498 1.045 2 4 1.422 1.319 2 5 1.422 1.338
2 11 1.498 1.045 3 4 2.809 0.088 3 5 1.402 1.429
3 7 1.099 0.927 4 6 1.402 1.429 4 8 1.099 0.927
5 6 2.815 0.096 5 9 1.097 0.921 6 10 1.097 0.921
11 13 1.101 0.923 11 15 1.344 1.838 12 14 1.101 0.923
12 16 1.344 1.838 15 17 1.096 0.924 15 19 1.097 0.927
16 18 1.096 0.924 16 20 1.097 0.927
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.741 3.741 -0.000
2 C 3.741 3.741 0.000
3 C 3.764 3.764 0.000
4 C 3.764 3.764 0.000
5 C 3.775 3.775 0.000
6 C 3.775 3.775 0.000
7 H 0.936 0.936 -0.000
8 H 0.936 0.936 -0.000
9 H 0.938 0.938 0.000
10 H 0.938 0.938 0.000
11 C 3.780 3.780 -0.000
12 C 3.780 3.780 -0.000
13 H 0.932 0.932 0.000
14 H 0.932 0.932 0.000
15 C 3.782 3.782 0.000
16 C 3.782 3.782 0.000
17 H 0.935 0.935 0.000
18 H 0.935 0.935 0.000
19 H 0.930 0.930 0.000
20 H 0.930 0.930 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.23 TOTAL CPU TIME= 18.5 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 121.91%
-----------------------------------------------------------------------
TDDFT CALCULATION FOR SCFTYP=RHF
CODED BY MAHITO CHIBA
NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN
-----------------------------------------------------------------------
REGENERATING AO INTEGRAL LIST IN C1 SYMMETRY FOR TDDFT ITERATIONS...
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90631 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 5679 INTEGRALS, T= 0.05
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 4037
II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 4037
II,JST,KST,LST = 18 1 1 1 NREC = 4 INTLOC = 53
II,JST,KST,LST = 19 1 1 1 NREC = 7 INTLOC = 1467
II,JST,KST,LST = 20 1 1 1 NREC = 7 INTLOC = 3008
II,JST,KST,LST = 21 1 1 1 NREC = 8 INTLOC = 1992
II,JST,KST,LST = 22 1 1 1 NREC = 8 INTLOC =12946
II,JST,KST,LST = 23 1 1 1 NREC = 10 INTLOC = 795
II,JST,KST,LST = 24 1 1 1 NREC = 10 INTLOC =11812
II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC =13696
II,JST,KST,LST = 26 1 1 1 NREC = 12 INTLOC = 9585
II,JST,KST,LST = 27 1 1 1 NREC = 13 INTLOC =14685
II,JST,KST,LST = 28 1 1 1 NREC = 14 INTLOC = 6641
II,JST,KST,LST = 29 1 1 1 NREC = 17 INTLOC = 7259
II,JST,KST,LST = 30 1 1 1 NREC = 22 INTLOC = 1393
II,JST,KST,LST = 31 1 1 1 NREC = 23 INTLOC = 6742
II,JST,KST,LST = 32 1 1 1 NREC = 28 INTLOC = 6624
II,JST,KST,LST = 33 1 1 1 NREC = 34 INTLOC = 9105
II,JST,KST,LST = 34 1 1 1 NREC = 35 INTLOC =10665
II,JST,KST,LST = 35 1 1 1 NREC = 37 INTLOC = 9599
II,JST,KST,LST = 36 1 1 1 NREC = 38 INTLOC = 7392
II,JST,KST,LST = 37 1 1 1 NREC = 41 INTLOC = 6504
II,JST,KST,LST = 38 1 1 1 NREC = 42 INTLOC = 3994
II,JST,KST,LST = 39 1 1 1 NREC = 46 INTLOC =12715
II,JST,KST,LST = 40 1 1 1 NREC = 53 INTLOC = 9085
II,JST,KST,LST = 41 1 1 1 NREC = 55 INTLOC = 4586
II,JST,KST,LST = 42 1 1 1 NREC = 60 INTLOC = 3932
II,JST,KST,LST = 43 1 1 1 NREC = 70 INTLOC = 5535
II,JST,KST,LST = 44 1 1 1 NREC = 72 INTLOC = 4215
II,JST,KST,LST = 45 1 1 1 NREC = 75 INTLOC =13955
II,JST,KST,LST = 46 1 1 1 NREC = 78 INTLOC = 9548
II,JST,KST,LST = 47 1 1 1 NREC = 81 INTLOC = 4674
II,JST,KST,LST = 48 1 1 1 NREC = 82 INTLOC =10109
II,JST,KST,LST = 49 1 1 1 NREC = 85 INTLOC =10204
II,JST,KST,LST = 50 1 1 1 NREC = 87 INTLOC = 2177
SCHWARZ INEQUALITY TEST SKIPPED 449383 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5742432
384 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.22 TOTAL CPU TIME= 18.7 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 15.3 SECONDS, CPU UTILIZATION IS 122.16%
-TDDFT RUNTIME PARAMETERS-
TRIPLET = F
NONEQ = T
NSTATE = 10
IROOT = 1
NTRIAL = 5
MAXVEC = 50
ILENG = 200
MAXGRD = 87165
NRAD = 48
NLEB = 110
GAS PHASE COMPUTATION
FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1831915800 OF TYPE -S-
ON ATOM NUMBER 7 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 172.2560000000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
MEM1 = 5956160 MEM2 = 42875 MEMGRID= 894810
MEMPCM= 0 MEMEFP= 0
TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 6893846 WORDS.
INITIAL VECTORS / MXVEC 10 / 500
ITERATION # 1
CURRENT VECTORS 1 TO 10 ( 10 VECTORS)
STATE NUMBER 1 ENERGY = 4.706274 EV
STATE NUMBER 2 ENERGY = 5.038618 EV
STATE NUMBER 3 ENERGY = 5.523025 EV
STATE NUMBER 4 ENERGY = 6.575284 EV
STATE NUMBER 5 ENERGY = 6.835029 EV
STATE NUMBER 6 ENERGY = 7.113134 EV
STATE NUMBER 7 ENERGY = 7.210488 EV
STATE NUMBER 8 ENERGY = 7.578019 EV
STATE NUMBER 9 ENERGY = 7.879182 EV
STATE NUMBER 10 ENERGY = 9.508714 EV
MAX ERROR = 1.631E-01 / 1.000E-07
ITERATION # 2
CURRENT VECTORS 11 TO 30 ( 20 VECTORS)
STATE NUMBER 1 ENERGY = 4.500145 EV
STATE NUMBER 2 ENERGY = 4.702336 EV
STATE NUMBER 3 ENERGY = 5.490274 EV
STATE NUMBER 4 ENERGY = 5.808638 EV
STATE NUMBER 5 ENERGY = 6.429980 EV
STATE NUMBER 6 ENERGY = 6.594373 EV
STATE NUMBER 7 ENERGY = 6.771659 EV
STATE NUMBER 8 ENERGY = 6.868013 EV
STATE NUMBER 9 ENERGY = 6.976681 EV
STATE NUMBER 10 ENERGY = 7.533933 EV
MAX ERROR = 7.288E-03 / 1.000E-07
ITERATION # 3
CURRENT VECTORS 31 TO 50 ( 20 VECTORS)
STATE NUMBER 1 ENERGY = 4.487852 EV
STATE NUMBER 2 ENERGY = 4.701055 EV
STATE NUMBER 3 ENERGY = 5.488210 EV
STATE NUMBER 4 ENERGY = 5.795195 EV
STATE NUMBER 5 ENERGY = 6.344207 EV
STATE NUMBER 6 ENERGY = 6.583231 EV
STATE NUMBER 7 ENERGY = 6.763348 EV
STATE NUMBER 8 ENERGY = 6.847673 EV
STATE NUMBER 9 ENERGY = 6.931521 EV
STATE NUMBER 10 ENERGY = 7.480652 EV
MAX ERROR = 6.158E-04 / 1.000E-07
ITERATION # 4
CURRENT VECTORS 51 TO 70 ( 20 VECTORS)
STATE NUMBER 1 ENERGY = 4.487684 EV
STATE NUMBER 2 ENERGY = 4.701029 EV
STATE NUMBER 3 ENERGY = 5.488090 EV
STATE NUMBER 4 ENERGY = 5.794718 EV
STATE NUMBER 5 ENERGY = 6.334929 EV
STATE NUMBER 6 ENERGY = 6.582426 EV
STATE NUMBER 7 ENERGY = 6.763060 EV
STATE NUMBER 8 ENERGY = 6.845845 EV
STATE NUMBER 9 ENERGY = 6.930421 EV
STATE NUMBER 10 ENERGY = 7.480204 EV
MAX ERROR = 2.014E-05 / 1.000E-07
ITERATION # 5
CURRENT VECTORS 71 TO 88 ( 18 VECTORS)
STATE NUMBER 1 ENERGY = 4.487681 EV
STATE NUMBER 2 ENERGY = 4.701029 EV
STATE NUMBER 3 ENERGY = 5.488088 EV
STATE NUMBER 4 ENERGY = 5.794706 EV
STATE NUMBER 5 ENERGY = 6.334654 EV
STATE NUMBER 6 ENERGY = 6.582401 EV
STATE NUMBER 7 ENERGY = 6.763045 EV
STATE NUMBER 8 ENERGY = 6.845773 EV
STATE NUMBER 9 ENERGY = 6.930371 EV
STATE NUMBER 10 ENERGY = 7.480176 EV
MAX ERROR = 1.110E-06 / 1.000E-07
ITERATION # 6
CURRENT VECTORS 89 TO 102 ( 14 VECTORS)
STATE NUMBER 1 ENERGY = 4.487681 EV
STATE NUMBER 2 ENERGY = 4.701029 EV
STATE NUMBER 3 ENERGY = 5.488088 EV
STATE NUMBER 4 ENERGY = 5.794705 EV
STATE NUMBER 5 ENERGY = 6.334644 EV
STATE NUMBER 6 ENERGY = 6.582400 EV
STATE NUMBER 7 ENERGY = 6.763044 EV
STATE NUMBER 8 ENERGY = 6.845769 EV
STATE NUMBER 9 ENERGY = 6.930367 EV
STATE NUMBER 10 ENERGY = 7.480174 EV
MAX ERROR = 1.042E-07 / 1.000E-07
ITERATION # 7
CURRENT VECTORS 103 TO 104 ( 2 VECTORS)
STATE NUMBER 1 ENERGY = 4.487681 EV
STATE NUMBER 2 ENERGY = 4.701029 EV
STATE NUMBER 3 ENERGY = 5.488088 EV
STATE NUMBER 4 ENERGY = 5.794705 EV
STATE NUMBER 5 ENERGY = 6.334643 EV
STATE NUMBER 6 ENERGY = 6.582400 EV
STATE NUMBER 7 ENERGY = 6.763044 EV
STATE NUMBER 8 ENERGY = 6.845769 EV
STATE NUMBER 9 ENERGY = 6.930367 EV
STATE NUMBER 10 ENERGY = 7.480174 EV
MAX ERROR = 4.298E-08 / 1.000E-07
---------------------------------
R-TDDFT CALCULATION CONVERGED
---------------------------------
NUMBER OF USED VECTORS / MAX = 104 / 500
NUMBER OF ITERATIONS / MAX = 7 / 100
NUMBER OF SINGLE EXCITATIONS = 2625
NUMBER OF ATOMIC ORBITALS = 110
NUMBER OF ELECTRONS = 70.0049871
-------------------
SINGLET EXCITATIONS
-------------------
STATE # 1 ENERGY = 4.487681 EV
OSCILLATOR STRENGTH = 0.672234
LAMBDA DIAGNOSTIC = 0.864 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = BU
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
34 36 -0.106535 -0.006257
35 36 0.971166 -0.109449
34 37 -0.110045 -0.021695
35 37 -0.194966 -0.006088
STATE # 2 ENERGY = 4.701029 EV
OSCILLATOR STRENGTH = 0.035808
LAMBDA DIAGNOSTIC = 0.556 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = BU
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
34 36 -0.749497 -0.003606
35 36 -0.209261 0.028786
32 37 -0.060019 -0.010237
35 37 -0.624236 -0.015172
34 39 -0.034795 -0.001533
STATE # 3 ENERGY = 5.488088 EV
OSCILLATOR STRENGTH = 0.000000
LAMBDA DIAGNOSTIC = 0.791 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = AG
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
33 36 -0.790237 0.008827
32 38 0.041198 -0.002757
35 38 0.608039 0.017647
33 39 -0.061915 -0.007192
STATE # 4 ENERGY = 5.794705 EV
OSCILLATOR STRENGTH = 0.221314
LAMBDA DIAGNOSTIC = 0.550 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = BU
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
34 36 0.632713 -0.071976
35 36 -0.075791 0.014289
32 37 0.161255 0.040163
34 37 0.046713 0.001984
35 37 -0.741140 0.071185
33 38 0.033440 0.002986
34 39 -0.132257 -0.039700
STATE # 5 ENERGY = 6.334643 EV
OSCILLATOR STRENGTH = 0.000000
LAMBDA DIAGNOSTIC = 0.742 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = AG
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
28 36 -0.052260 -0.000212
33 36 -0.572130 0.080090
33 37 0.298605 0.002768
32 38 -0.110888 -0.023263
34 38 -0.075366 -0.000314
35 38 -0.744288 0.075363
33 39 -0.068465 -0.020825
25 41 -0.034995 -0.012057
26 52 -0.033109 -0.016048
STATE # 6 ENERGY = 6.582400 EV
OSCILLATOR STRENGTH = 0.000000
LAMBDA DIAGNOSTIC = 0.426 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = AG
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
33 36 0.126139 -0.019970
33 37 0.803524 -0.005810
34 38 0.557223 0.001130
35 38 0.160345 -0.019280
STATE # 7 ENERGY = 6.763044 EV
OSCILLATOR STRENGTH = 0.085135
LAMBDA DIAGNOSTIC = 0.876 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = BU
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
32 36 -0.843581 0.012082
35 36 0.052033 -0.015260
34 37 0.423368 -0.035324
33 38 -0.094282 -0.012039
32 39 -0.030072 -0.004022
35 39 0.302240 0.015633
33 45 -0.051674 -0.011839
STATE # 8 ENERGY = 6.845769 EV
OSCILLATOR STRENGTH = 0.000000
LAMBDA DIAGNOSTIC = 0.434 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = AG
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
33 36 0.135450 -0.023236
28 37 -0.096254 -0.023580
33 37 0.509528 -0.013846
32 38 0.034687 0.005475
34 38 -0.821550 0.014676
35 38 0.174351 -0.023385
34 45 -0.046840 -0.019571
STATE # 9 ENERGY = 6.930367 EV
OSCILLATOR STRENGTH = 0.450278
LAMBDA DIAGNOSTIC = 0.907 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = BU
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
32 36 -0.283026 0.005842
34 36 0.039776 -0.008361
35 36 -0.102135 0.045240
34 37 -0.841590 0.083389
28 38 -0.097685 -0.019101
33 38 -0.254412 -0.001394
32 39 0.047955 0.014041
35 39 0.345402 0.009699
30 52 0.032136 0.012946
25 53 -0.032266 -0.014977
STATE # 10 ENERGY = 7.480174 EV
OSCILLATOR STRENGTH = 0.031899
LAMBDA DIAGNOSTIC = 0.903 (RYDBERG/CHARGE TRANSFER CHARACTER)
SYMMETRY OF STATE = BU
EXCITATION DE-EXCITATION
OCC VIR AMPLITUDE AMPLITUDE
I A X(I->A) Y(A->I)
--- --- -------- --------
32 36 0.114673 0.000422
32 37 -0.043085 -0.000571
33 38 0.783260 -0.016720
35 39 0.605089 0.001492
33 45 -0.035439 -0.002559
SUMMARY OF TDDFT RESULTS
STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR
0 -> HARTREE EV X Y Z STRENGTH
0 AG -384.6644423987 0.000
1 BU -384.4995231645 4.488 2.4722 0.0498 0.0000 0.6722
2 BU -384.4916827543 4.701 -0.5530 0.0712 0.0000 0.0358
3 AG -384.4627588821 5.488 -0.0000 -0.0000 -0.0000 0.0000
4 BU -384.4514908887 5.795 -0.8258 -0.9365 0.0000 0.2213
5 AG -384.4316485458 6.335 0.0000 -0.0000 0.0000 0.0000
6 AG -384.4225436420 6.582 -0.0000 0.0000 -0.0000 0.0000
7 BU -384.4159050950 6.763 0.7146 0.0569 0.0000 0.0851
8 AG -384.4128650099 6.846 -0.0000 0.0000 -0.0000 0.0000
9 BU -384.4097560747 6.930 -1.6257 0.0950 -0.0000 0.4503
10 BU -384.3895510643 7.480 0.3890 0.1508 0.0000 0.0319
TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR
EV X Y Z DIP STRENGTH
1 -> 2 0.213 -0.0000 -0.0000 0.0000 0.0000 0.0000
1 -> 3 1.000 6.0090 0.1122 -0.0000 6.0100 0.8853
1 -> 4 1.307 -0.0000 -0.0000 -0.0000 0.0000 0.0000
1 -> 5 1.847 -0.5012 -0.2236 -0.0000 0.5488 0.0136
1 -> 6 2.095 0.5986 0.2032 0.0000 0.6322 0.0205
1 -> 7 2.275 0.0000 0.0000 0.0000 0.0000 0.0000
1 -> 8 2.358 0.9012 0.0392 -0.0000 0.9021 0.0470
1 -> 9 2.443 -0.0000 -0.0000 0.0000 0.0000 0.0000
1 -> 10 2.992 -0.0000 0.0000 0.0000 0.0000 0.0000
2 -> 3 0.787 -1.3849 -0.2096 -0.0000 1.4007 0.0378
2 -> 4 1.094 0.0000 0.0000 0.0000 0.0000 0.0000
2 -> 5 1.634 1.1577 -0.8678 -0.0000 1.4468 0.0838
2 -> 6 1.881 0.1887 0.1755 0.0000 0.2577 0.0031
2 -> 7 2.062 0.0000 0.0000 -0.0000 0.0000 0.0000
2 -> 8 2.145 3.7672 0.3129 0.0000 3.7802 0.7509
2 -> 9 2.229 -0.0000 -0.0000 0.0000 0.0000 0.0000
2 -> 10 2.779 -0.0000 0.0000 0.0000 0.0000 0.0000
3 -> 4 0.307 -0.5836 0.7973 0.0000 0.9880 0.0073
3 -> 5 0.847 0.0000 -0.0000 0.0000 0.0000 0.0000
3 -> 6 1.094 0.0000 0.0000 -0.0000 0.0000 0.0000
3 -> 7 1.275 2.7695 -0.0817 0.0000 2.7707 0.2398
3 -> 8 1.358 -0.0000 0.0000 -0.0000 0.0000 0.0000
3 -> 9 1.442 0.9306 0.0652 0.0000 0.9328 0.0307
3 -> 10 1.992 -6.0449 0.0152 -0.0000 6.0450 1.7834
4 -> 5 0.540 1.0113 -0.1532 0.0000 1.0229 0.0138
4 -> 6 0.788 4.9317 -0.0542 -0.0000 4.9320 0.4694
4 -> 7 0.968 -0.0000 0.0000 0.0000 0.0000 0.0000
4 -> 8 1.051 -0.7435 0.0423 0.0000 0.7447 0.0143
4 -> 9 1.136 -0.0000 -0.0000 -0.0000 0.0000 0.0000
4 -> 10 1.685 0.0000 -0.0000 -0.0000 0.0000 0.0000
5 -> 6 0.248 -0.0000 -0.0000 -0.0000 0.0000 0.0000
5 -> 7 0.428 3.1620 -0.2152 -0.0000 3.1693 0.1054
5 -> 8 0.511 0.0000 0.0000 0.0000 0.0000 0.0000
5 -> 9 0.596 1.7959 0.1682 0.0000 1.8038 0.0475
5 -> 10 1.146 1.9820 -0.2619 -0.0000 1.9993 0.1122
6 -> 7 0.181 -0.7588 -0.4566 0.0000 0.8856 0.0035
6 -> 8 0.263 0.0000 0.0000 -0.0000 0.0000 0.0000
6 -> 9 0.348 -0.2393 1.4846 -0.0000 1.5038 0.0193
6 -> 10 0.898 -0.5420 -0.9410 0.0000 1.0860 0.0259
7 -> 8 0.083 -0.5888 0.1003 0.0000 0.5972 0.0007
7 -> 9 0.167 0.0000 -0.0000 -0.0000 0.0000 0.0000
7 -> 10 0.717 -0.0000 -0.0000 -0.0000 0.0000 0.0000
8 -> 9 0.085 -0.6544 -0.4827 0.0000 0.8132 0.0014
8 -> 10 0.634 -0.6919 0.2185 -0.0000 0.7256 0.0082
9 -> 10 0.550 0.0000 0.0000 -0.0000 0.0000 0.0000
SELECTING EXCITED STATE IROOT= 1 AT E= -384.4995231645
AS THE STATE OF INTEREST.
..... DONE WITH TD-DFT EXCITATION ENERGIES .....
CPU 0: STEP CPU TIME= 121.42 TOTAL CPU TIME= 140.1 ( 2.3 MIN)
TOTAL WALL CLOCK TIME= 119.6 SECONDS, CPU UTILIZATION IS 117.12%
AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7
6914513 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 5 13:03:59 2019
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
----------------------------------------
CPU timing information for all processes
========================================
0: 116.809 + 23.600 = 140.409
1: 113.881 + 23.996 = 137.878
2: 113.478 + 22.732 = 136.211
3: 114.755 + 21.902 = 136.657
----------------------------------------
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
ddikick.x: exited gracefully.
unset echo
----- accounting info -----
Files used on the master node jordan-wkst2 were:
-rw-r--r-- 1 shiv users 1469 Aug 5 13:02 /tmp/dvb_td.F05
-rw-r--r-- 1 shiv users 16201440 Aug 5 13:02 /tmp/dvb_td.F08
-rw-r--r-- 1 shiv users 17641568 Aug 5 13:02 /tmp/dvb_td.F08.001
-rw-r--r-- 1 shiv users 17641568 Aug 5 13:02 /tmp/dvb_td.F08.002
-rw-r--r-- 1 shiv users 17641568 Aug 5 13:02 /tmp/dvb_td.F08.003
-rw-r--r-- 1 shiv users 55705600 Aug 5 13:03 /tmp/dvb_td.F10
-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22
-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22.001
-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22.002
-rw-r--r-- 1 shiv users 3486640 Aug 5 13:02 /tmp/dvb_td.F22.003
ls: No match.
ls: No match.
ls: No match.
Mon 05 Aug 2019 01:04:03 PM EDT
0.154u 0.068s 2:02.95 0.1% 0+0k 0+8io 0pf+0w
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