Ec/output/CRCC23/cyclopentadiene.out

5820 lines
371 KiB
Plaintext

----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-6.local
under operating system Linux at Mon Jul 26 16:31:32 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-6
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda5 261896396 61468 248508288 1% /state/partition1
GAMESS temporary binary files will be written to /state/partition1/1174833
GAMESS supplementary output files will be written to /state/partition1/1174833
Copying input file cyclopentadiene.inp to your run's scratch directory...
reading your own /home/scemama/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/share/apps/common/gamess/gms14/gamess.00.x cyclopentadiene
******************************************************
* GAMESS VERSION = 5 DEC 2014 (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 INTEL 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, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, 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, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, 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, 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: 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, 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: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Mon Jul 26 16:31:33 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 0.00000000 -1.23358114
INPUT CARD>C 6.0 0.00000000 1.17587987 -0.30094937
INPUT CARD>C 6.0 0.00000000 -1.17587987 -0.30094937
INPUT CARD>C 6.0 0.00000000 0.73298691 0.97248442
INPUT CARD>C 6.0 0.00000000 -0.73298691 0.97248442
INPUT CARD>H 1.0 0.87912477 0.00000000 -1.88606325
INPUT CARD>H 1.0 -0.87912477 0.00000000 -1.88606325
INPUT CARD>H 1.0 0.00000000 2.20428981 -0.62504626
INPUT CARD>H 1.0 0.00000000 -2.20428981 -0.62504626
INPUT CARD>H 1.0 0.00000000 1.34683318 1.85927632
INPUT CARD>H 1.0 0.00000000 -1.34683318 1.85927632
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
title
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 0.0000000000 0.0000000000 -2.3311303382
C 6.0 0.0000000000 2.2220907488 -0.5687118455
C 6.0 0.0000000000 -2.2220907488 -0.5687118455
C 6.0 0.0000000000 1.3851444125 1.8377290811
C 6.0 0.0000000000 -1.3851444125 1.8377290811
H 1.0 1.6613049243 0.0000000000 -3.5641427380
H 1.0 -1.6613049243 0.0000000000 -3.5641427380
H 1.0 0.0000000000 4.1655037384 -1.1811661611
H 1.0 0.0000000000 -4.1655037384 -1.1811661611
H 1.0 0.0000000000 2.5451456614 3.5135227803
H 1.0 0.0000000000 -2.5451456614 3.5135227803
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 1.5008316 * 1.5008316 * 2.3246494 * 2.3246494 *
2 C 1.5008316 * 0.0000000 2.3517597 * 1.3482536 * 2.2946472 *
3 C 1.5008316 * 2.3517597 * 0.0000000 2.2946472 * 1.3482536 *
4 C 2.3246494 * 1.3482536 * 2.2946472 * 0.0000000 1.4659738 *
5 C 2.3246494 * 2.2946472 * 1.3482536 * 1.4659738 * 0.0000000
6 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923
7 H 1.0948028 * 2.1605878 * 2.1605878 * 3.0791923 3.0791923
8 H 2.2867462 * 1.0782698 * 3.3956716 2.1718279 * 3.3436057
9 H 2.2867462 * 3.3956716 1.0782698 * 3.3436057 2.1718279 *
10 H 3.3733851 2.1669795 * 3.3212432 1.0785208 * 2.2609846 *
11 H 3.3733851 3.3212432 2.1669795 * 2.2609846 * 1.0785208 *
6 H 7 H 8 H 9 H 10 H
1 C 1.0948028 * 1.0948028 * 2.2867462 * 2.2867462 * 3.3733851
2 C 2.1605878 * 2.1605878 * 1.0782698 * 3.3956716 2.1669795 *
3 C 2.1605878 * 2.1605878 * 3.3956716 1.0782698 * 3.3212432
4 C 3.0791923 3.0791923 2.1718279 * 3.3436057 1.0785208 *
5 C 3.0791923 3.0791923 3.3436057 2.1718279 * 2.2609846 *
6 H 0.0000000 1.7582495 * 2.6873626 * 2.6873626 * 4.0760751
7 H 1.7582495 * 0.0000000 2.6873626 * 2.6873626 * 4.0760751
8 H 2.6873626 * 2.6873626 * 0.0000000 4.4085796 2.6281344 *
9 H 2.6873626 * 2.6873626 * 4.4085796 0.0000000 4.3338589
10 H 4.0760751 4.0760751 2.6281344 * 4.3338589 0.0000000
11 H 4.0760751 4.0760751 4.3338589 2.6281344 * 2.6936664 *
11 H
1 C 3.3733851
2 C 3.3212432
3 C 2.1669795 *
4 C 2.2609846 *
5 C 1.0785208 *
6 H 4.0760751
7 H 4.0760751
8 H 4.3338589
9 H 2.6281344 *
10 H 2.6936664 *
11 H 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 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
C
7 S 23 6665.0000000 0.000691583963
7 S 24 1000.0000000 0.005325796153
7 S 25 228.0000000 0.027060721042
7 S 26 64.7100000 0.101656846141
7 S 27 21.0600000 0.274574823617
7 S 28 7.4950000 0.448294318924
7 S 29 2.7970000 0.284902610715
7 S 30 0.5215000 0.015194859206
8 S 31 6665.0000000 -0.000293269653
8 S 32 1000.0000000 -0.002318035474
8 S 33 228.0000000 -0.011499786039
8 S 34 64.7100000 -0.046826727010
8 S 35 21.0600000 -0.128466168750
8 S 36 7.4950000 -0.301266272463
8 S 37 2.7970000 -0.255630702330
8 S 38 0.5215000 1.093793361012
9 S 39 0.1596000 1.000000000000
10 P 40 9.4390000 0.056979251590
10 P 41 2.0020000 0.313207211501
10 P 42 0.5456000 0.760376741738
11 P 43 0.1517000 1.000000000000
12 D 44 0.5500000 1.000000000000
C
13 S 45 6665.0000000 0.000691583963
13 S 46 1000.0000000 0.005325796153
13 S 47 228.0000000 0.027060721042
13 S 48 64.7100000 0.101656846141
13 S 49 21.0600000 0.274574823617
13 S 50 7.4950000 0.448294318924
13 S 51 2.7970000 0.284902610715
13 S 52 0.5215000 0.015194859206
14 S 53 6665.0000000 -0.000293269653
14 S 54 1000.0000000 -0.002318035474
14 S 55 228.0000000 -0.011499786039
14 S 56 64.7100000 -0.046826727010
14 S 57 21.0600000 -0.128466168750
14 S 58 7.4950000 -0.301266272463
14 S 59 2.7970000 -0.255630702330
14 S 60 0.5215000 1.093793361012
15 S 61 0.1596000 1.000000000000
16 P 62 9.4390000 0.056979251590
16 P 63 2.0020000 0.313207211501
16 P 64 0.5456000 0.760376741738
17 P 65 0.1517000 1.000000000000
18 D 66 0.5500000 1.000000000000
C
19 S 67 6665.0000000 0.000691583963
19 S 68 1000.0000000 0.005325796153
19 S 69 228.0000000 0.027060721042
19 S 70 64.7100000 0.101656846141
19 S 71 21.0600000 0.274574823617
19 S 72 7.4950000 0.448294318924
19 S 73 2.7970000 0.284902610715
19 S 74 0.5215000 0.015194859206
20 S 75 6665.0000000 -0.000293269653
20 S 76 1000.0000000 -0.002318035474
20 S 77 228.0000000 -0.011499786039
20 S 78 64.7100000 -0.046826727010
20 S 79 21.0600000 -0.128466168750
20 S 80 7.4950000 -0.301266272463
20 S 81 2.7970000 -0.255630702330
20 S 82 0.5215000 1.093793361012
21 S 83 0.1596000 1.000000000000
22 P 84 9.4390000 0.056979251590
22 P 85 2.0020000 0.313207211501
22 P 86 0.5456000 0.760376741738
23 P 87 0.1517000 1.000000000000
24 D 88 0.5500000 1.000000000000
C
25 S 89 6665.0000000 0.000691583963
25 S 90 1000.0000000 0.005325796153
25 S 91 228.0000000 0.027060721042
25 S 92 64.7100000 0.101656846141
25 S 93 21.0600000 0.274574823617
25 S 94 7.4950000 0.448294318924
25 S 95 2.7970000 0.284902610715
25 S 96 0.5215000 0.015194859206
26 S 97 6665.0000000 -0.000293269653
26 S 98 1000.0000000 -0.002318035474
26 S 99 228.0000000 -0.011499786039
26 S 100 64.7100000 -0.046826727010
26 S 101 21.0600000 -0.128466168750
26 S 102 7.4950000 -0.301266272463
26 S 103 2.7970000 -0.255630702330
26 S 104 0.5215000 1.093793361012
27 S 105 0.1596000 1.000000000000
28 P 106 9.4390000 0.056979251590
28 P 107 2.0020000 0.313207211501
28 P 108 0.5456000 0.760376741738
29 P 109 0.1517000 1.000000000000
30 D 110 0.5500000 1.000000000000
H
31 S 111 13.0100000 0.033498726390
31 S 112 1.9620000 0.234800801174
31 S 113 0.4446000 0.813682957883
32 S 114 0.1220000 1.000000000000
33 P 115 0.7270000 1.000000000000
H
34 S 116 13.0100000 0.033498726390
34 S 117 1.9620000 0.234800801174
34 S 118 0.4446000 0.813682957883
35 S 119 0.1220000 1.000000000000
36 P 120 0.7270000 1.000000000000
H
37 S 121 13.0100000 0.033498726390
37 S 122 1.9620000 0.234800801174
37 S 123 0.4446000 0.813682957883
38 S 124 0.1220000 1.000000000000
39 P 125 0.7270000 1.000000000000
H
40 S 126 13.0100000 0.033498726390
40 S 127 1.9620000 0.234800801174
40 S 128 0.4446000 0.813682957883
41 S 129 0.1220000 1.000000000000
42 P 130 0.7270000 1.000000000000
H
43 S 131 13.0100000 0.033498726390
43 S 132 1.9620000 0.234800801174
43 S 133 0.4446000 0.813682957883
44 S 134 0.1220000 1.000000000000
45 P 135 0.7270000 1.000000000000
H
46 S 136 13.0100000 0.033498726390
46 S 137 1.9620000 0.234800801174
46 S 138 0.4446000 0.813682957883
47 S 139 0.1220000 1.000000000000
48 P 140 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 48
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 105
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 36
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
TOTAL NUMBER OF ATOMS = 11
THE NUCLEAR REPULSION ENERGY IS 156.8900274119
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 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= 40000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F 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
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 105 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
-------------------------------------------
EQUATION OF MOTION INPUT FOR EXCITED STATES
-------------------------------------------
OPTIONS FOR STATE SELECTION:
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
OPTIONS FOR THE EOM-CCSD:
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
OPTIONS FOR PROPERTIES:
CCPRP = T CCPRPE = F
OPTIONS FOR INITIAL GUESSES:
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 100
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 100
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 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 91931 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 105
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 100
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
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 26=A
27=A 28=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00%
----------------------
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 91572 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 5565 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14853
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8530
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3107
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3792
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12144
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10916
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7927
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 7078
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8350
II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1357
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12616
II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7534
II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 9876
II,JST,KST,LST = 27 1 1 1 NREC = 66 INTLOC = 849
II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC =10368
II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =12002
II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =12768
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5484
II,JST,KST,LST = 32 1 1 1 NREC = 153 INTLOC =13037
II,JST,KST,LST = 33 1 1 1 NREC = 169 INTLOC = 52
II,JST,KST,LST = 34 1 1 1 NREC = 217 INTLOC = 6934
II,JST,KST,LST = 35 1 1 1 NREC = 234 INTLOC =13031
II,JST,KST,LST = 36 1 1 1 NREC = 253 INTLOC = 89
II,JST,KST,LST = 37 1 1 1 NREC = 310 INTLOC = 7764
II,JST,KST,LST = 38 1 1 1 NREC = 324 INTLOC =14861
II,JST,KST,LST = 39 1 1 1 NREC = 340 INTLOC = 2754
II,JST,KST,LST = 40 1 1 1 NREC = 384 INTLOC =14052
II,JST,KST,LST = 41 1 1 1 NREC = 401 INTLOC = 5134
II,JST,KST,LST = 42 1 1 1 NREC = 419 INTLOC = 1833
II,JST,KST,LST = 43 1 1 1 NREC = 468 INTLOC =11930
II,JST,KST,LST = 44 1 1 1 NREC = 486 INTLOC =13772
II,JST,KST,LST = 45 1 1 1 NREC = 507 INTLOC = 7782
II,JST,KST,LST = 46 1 1 1 NREC = 558 INTLOC = 5466
II,JST,KST,LST = 47 1 1 1 NREC = 579 INTLOC = 1213
II,JST,KST,LST = 48 1 1 1 NREC = 602 INTLOC = 9924
SCHWARZ INEQUALITY TEST SKIPPED 16328 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9893894
660 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.13 TOTAL CPU TIME = 2.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 96.43%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 156.8900274119
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-06
SOSCF WILL OPTIMIZE 1476 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 114549 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -192.3458535296 -192.3458535296 0.189870747 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -192.7735788815 -0.4277253519 0.066165098 0.062056201 0.000000000 0.000000000
3 2 0 -192.8022982337 -0.0287193522 0.021772790 0.016519214 0.000000000 0.000000000
4 3 0 -192.8080734237 -0.0057751900 0.005590718 0.002545068 0.000000000 0.000000000
5 4 0 -192.8082913692 -0.0002179455 0.002466244 0.001831274 0.000000000 0.000000000
6 5 0 -192.8083153807 -0.0000240115 0.000730711 0.000592113 0.000000000 0.000000000
7 6 0 -192.8083194896 -0.0000041088 0.000289216 0.000139928 0.000000000 0.000000000
8 7 0 -192.8083197635 -0.0000002740 0.000086360 0.000039968 0.000000000 0.000000000
9 8 0 -192.8083197842 -0.0000000207 0.000015859 0.000007217 0.000000000 0.000000000
10 9 0 -192.8083197854 -0.0000000012 0.000003798 0.000001166 0.000000000 0.000000000
11 10 0 -192.8083197854 -0.0000000000 0.000000982 0.000000286 0.000000000 0.000000000
12 11 0 -192.8083197854 -0.0000000000 0.000000193 0.000000093 0.000000000 0.000000000
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 1.6 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -192.8083197854 AFTER 12 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.2325 -11.2295 -11.2289 -11.2271 -11.2270
A A A A A
1 C 1 S 0.997927 -0.049328 0.000000 -0.084133 0.000000
2 C 1 S 0.005422 -0.000362 0.000000 -0.000541 0.000000
3 C 1 S -0.012125 0.001559 0.000000 0.004529 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.000018 0.000000 -0.000073
6 C 1 Z -0.000140 0.000013 0.000000 -0.000050 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 -0.000380 0.000000 -0.000331
9 C 1 Z -0.001640 0.000733 0.000000 0.001994 0.000000
10 C 1 XX 0.000272 0.000070 0.000000 0.000353 0.000000
11 C 1 YY -0.000387 -0.000092 0.000000 -0.000043 0.000000
12 C 1 ZZ 0.000114 0.000022 0.000000 -0.000310 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000071 0.000000 0.000304
16 C 2 S 0.067476 0.235957 -0.338955 0.664805 -0.622286
17 C 2 S 0.000212 0.000705 -0.001309 0.003119 -0.002817
18 C 2 S 0.002219 -0.000575 0.001672 -0.007984 0.006491
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000086 0.000041 -0.000067 0.000059 -0.000025
21 C 2 Z -0.000121 -0.000050 0.000038 -0.000031 0.000147
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.001215 -0.000005 -0.000064 0.002075 -0.001309
24 C 2 Z -0.001066 0.000938 -0.000338 -0.000646 0.001141
25 C 2 XX 0.000091 0.000026 -0.000070 -0.000486 0.000511
26 C 2 YY -0.000183 -0.000074 0.000104 0.000496 -0.000500
27 C 2 ZZ 0.000092 0.000048 -0.000034 -0.000010 -0.000012
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.000227 0.000019 0.000006 -0.000394 0.000401
31 C 3 S 0.067476 0.235957 0.338955 0.664805 0.622286
32 C 3 S 0.000212 0.000705 0.001309 0.003119 0.002817
33 C 3 S 0.002219 -0.000575 -0.001672 -0.007984 -0.006491
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000086 -0.000041 -0.000067 -0.000059 -0.000025
36 C 3 Z -0.000121 -0.000050 -0.000038 -0.000031 -0.000147
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.001215 0.000005 -0.000064 -0.002075 -0.001309
39 C 3 Z -0.001066 0.000938 0.000338 -0.000646 -0.001141
40 C 3 XX 0.000091 0.000026 0.000070 -0.000486 -0.000511
41 C 3 YY -0.000183 -0.000074 -0.000104 0.000496 0.000500
42 C 3 ZZ 0.000092 0.000048 0.000034 -0.000010 0.000012
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000227 -0.000019 0.000006 0.000394 0.000401
46 C 4 S 0.012676 0.666944 -0.622121 -0.238740 0.339476
47 C 4 S -0.000225 0.002715 -0.002685 -0.001334 0.001806
48 C 4 S 0.000436 -0.004263 0.005685 0.003831 -0.005668
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000022 -0.000035 0.000037 0.000064 -0.000038
51 C 4 Z 0.000102 0.000147 -0.000143 -0.000061 0.000006
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000170 -0.000170 -0.001392 -0.000067 0.000405
54 C 4 Z -0.000271 0.000470 -0.000227 -0.001572 0.001781
55 C 4 XX -0.000078 -0.000129 0.000504 0.000270 -0.000592
56 C 4 YY 0.000031 -0.000221 -0.000212 0.000093 0.000188
57 C 4 ZZ 0.000046 0.000351 -0.000291 -0.000364 0.000404
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000053 0.000139 -0.000340 -0.000167 0.000526
61 C 5 S 0.012676 0.666944 0.622121 -0.238740 -0.339476
62 C 5 S -0.000225 0.002715 0.002685 -0.001334 -0.001806
63 C 5 S 0.000436 -0.004263 -0.005685 0.003831 0.005668
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 5 Y 0.000022 0.000035 0.000037 -0.000064 -0.000038
66 C 5 Z 0.000102 0.000147 0.000143 -0.000061 -0.000006
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 C 5 Y -0.000170 0.000170 -0.001392 0.000067 0.000405
69 C 5 Z -0.000271 0.000470 0.000227 -0.001572 -0.001781
70 C 5 XX -0.000078 -0.000129 -0.000504 0.000270 0.000592
71 C 5 YY 0.000031 -0.000221 0.000212 0.000093 -0.000188
72 C 5 ZZ 0.000046 0.000351 0.000291 -0.000364 -0.000404
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ -0.000053 -0.000139 -0.000340 0.000167 0.000526
76 H 6 S 0.000114 -0.000101 0.000000 -0.000168 0.000000
77 H 6 S 0.001225 0.000293 0.000000 0.000497 0.000000
78 H 6 X 0.000443 -0.000065 0.000000 -0.000137 0.000000
79 H 6 Y 0.000000 0.000000 -0.000048 0.000000 -0.000085
80 H 6 Z -0.000178 0.000004 0.000000 0.000006 0.000000
81 H 7 S 0.000114 -0.000101 0.000000 -0.000168 0.000000
82 H 7 S 0.001225 0.000293 0.000000 0.000497 0.000000
83 H 7 X -0.000443 0.000065 0.000000 0.000137 0.000000
84 H 7 Y 0.000000 0.000000 -0.000048 0.000000 -0.000085
85 H 7 Z -0.000178 0.000004 0.000000 0.000006 0.000000
86 H 8 S -0.000098 -0.000008 0.000059 -0.000582 0.000615
87 H 8 S 0.000180 0.000453 -0.000431 0.000244 -0.000332
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.000056 0.000009 -0.000080 0.000482 -0.000505
90 H 8 Z 0.000136 -0.000013 0.000001 -0.000137 0.000077
91 H 9 S -0.000098 -0.000008 -0.000059 -0.000582 -0.000615
92 H 9 S 0.000180 0.000453 0.000431 0.000244 0.000332
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.000056 -0.000009 -0.000080 -0.000482 -0.000505
95 H 9 Z 0.000136 -0.000013 -0.000001 -0.000137 -0.000077
96 H 10 S -0.000067 -0.000376 0.000481 0.000326 -0.000538
97 H 10 S 0.000151 0.000846 -0.000513 0.000123 -0.000015
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.000001 0.000247 -0.000236 -0.000208 0.000246
100 H 10 Z 0.000011 0.000214 -0.000396 -0.000173 0.000377
101 H 11 S -0.000067 -0.000376 -0.000481 0.000326 0.000538
102 H 11 S 0.000151 0.000846 0.000513 0.000123 0.000015
103 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 11 Y 0.000001 -0.000247 -0.000236 0.000208 0.000246
105 H 11 Z 0.000011 0.000214 0.000396 -0.000173 -0.000377
6 7 8 9 10
-1.1491 -0.9618 -0.9540 -0.7528 -0.7251
A A A A A
1 C 1 S -0.011173 0.000000 -0.015779 0.006904 0.000000
2 C 1 S 0.185722 0.000000 0.290129 -0.154799 0.000000
3 C 1 S 0.074698 0.000000 0.142414 -0.136177 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 -0.108405 0.000000 0.000000 -0.182261
6 C 1 Z 0.071848 0.000000 -0.011119 0.122427 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 -0.040402 0.000000 0.000000 -0.065109
9 C 1 Z 0.002102 0.000000 -0.018619 0.040647 0.000000
10 C 1 XX -0.012424 0.000000 -0.003568 -0.010639 0.000000
11 C 1 YY 0.007308 0.000000 0.006548 0.010761 0.000000
12 C 1 ZZ 0.005116 0.000000 -0.002979 -0.000123 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.021153 0.000000 0.000000 -0.015536
16 C 2 S -0.014803 0.018479 -0.005001 -0.008528 0.007087
17 C 2 S 0.188569 -0.243023 0.041757 0.175997 -0.121291
18 C 2 S 0.126804 -0.175970 0.077577 0.141650 -0.150056
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.074832 0.002274 -0.035121 0.095694 -0.041806
21 C 2 Z 0.034266 -0.068478 -0.133405 0.052518 0.174695
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.027688 0.026005 -0.049615 0.018996 0.024295
24 C 2 Z 0.001791 -0.026415 -0.039026 0.012443 0.048505
25 C 2 XX -0.011473 0.007894 -0.005599 -0.001549 0.003330
26 C 2 YY 0.004040 0.005290 0.010435 0.002501 -0.010641
27 C 2 ZZ 0.007433 -0.013183 -0.004837 -0.000953 0.007311
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000322 0.003973 0.020694 -0.007985 -0.004065
31 C 3 S -0.014803 -0.018479 -0.005001 -0.008528 -0.007087
32 C 3 S 0.188569 0.243023 0.041757 0.175997 0.121291
33 C 3 S 0.126804 0.175970 0.077577 0.141650 0.150056
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.074832 0.002274 0.035121 -0.095694 -0.041806
36 C 3 Z 0.034266 0.068478 -0.133405 0.052518 -0.174695
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.027688 0.026005 0.049615 -0.018996 0.024295
39 C 3 Z 0.001791 0.026415 -0.039026 0.012443 -0.048505
40 C 3 XX -0.011473 -0.007894 -0.005599 -0.001549 -0.003330
41 C 3 YY 0.004040 -0.005290 0.010435 0.002501 0.010641
42 C 3 ZZ 0.007433 0.013183 -0.004837 -0.000953 -0.007311
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ -0.000322 0.003973 -0.020694 0.007985 -0.004065
46 C 4 S -0.013984 0.012413 0.014010 0.003866 -0.010498
47 C 4 S 0.195683 -0.171533 -0.194487 -0.088825 0.172256
48 C 4 S 0.104414 -0.103873 -0.148176 -0.075586 0.213095
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.042377 -0.093130 0.052810 0.127852 0.105725
51 C 4 Z -0.072957 0.084930 -0.020499 -0.164889 0.064858
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.007114 -0.023543 0.033959 0.051739 -0.003156
54 C 4 Z -0.008754 0.026702 0.015490 -0.045933 -0.013630
55 C 4 XX -0.010718 0.003376 0.008594 0.003238 -0.001667
56 C 4 YY 0.006178 0.013494 -0.014217 -0.013283 -0.005848
57 C 4 ZZ 0.004541 -0.016870 0.005623 0.010045 0.007514
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.002768 0.010883 0.002850 -0.005187 0.007638
61 C 5 S -0.013984 -0.012413 0.014010 0.003866 0.010498
62 C 5 S 0.195683 0.171533 -0.194487 -0.088825 -0.172256
63 C 5 S 0.104414 0.103873 -0.148176 -0.075586 -0.213095
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 5 Y 0.042377 -0.093130 -0.052810 -0.127852 0.105725
66 C 5 Z -0.072957 -0.084930 -0.020499 -0.164889 -0.064858
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 C 5 Y 0.007114 -0.023543 -0.033959 -0.051739 -0.003156
69 C 5 Z -0.008754 -0.026702 0.015490 -0.045933 0.013630
70 C 5 XX -0.010718 -0.003376 0.008594 0.003238 0.001667
71 C 5 YY 0.006178 -0.013494 -0.014217 -0.013283 0.005848
72 C 5 ZZ 0.004541 0.016870 0.005623 0.010045 -0.007514
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.002768 0.010883 -0.002850 0.005187 0.007638
76 H 6 S 0.058437 0.000000 0.146373 -0.140874 0.000000
77 H 6 S -0.002737 0.000000 0.011988 -0.031833 0.000000
78 H 6 X -0.007153 0.000000 -0.016490 0.013597 0.000000
79 H 6 Y 0.000000 -0.001646 0.000000 0.000000 -0.003141
80 H 6 Z 0.006986 0.000000 0.010795 -0.006100 0.000000
81 H 7 S 0.058437 0.000000 0.146373 -0.140874 0.000000
82 H 7 S -0.002737 0.000000 0.011988 -0.031833 0.000000
83 H 7 X 0.007153 0.000000 0.016490 -0.013597 0.000000
84 H 7 Y 0.000000 -0.001646 0.000000 0.000000 -0.003141
85 H 7 Z 0.006986 0.000000 0.010795 -0.006100 0.000000
86 H 8 S 0.044708 -0.116461 0.027804 0.165124 -0.149459
87 H 8 S 0.004456 -0.021869 0.014461 0.040717 -0.048942
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y -0.007069 0.014834 -0.003528 -0.015987 0.013379
90 H 8 Z 0.002727 -0.005972 -0.002027 0.006084 -0.001444
91 H 9 S 0.044708 0.116461 0.027804 0.165124 0.149459
92 H 9 S 0.004456 0.021869 0.014461 0.040717 0.048942
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.007069 0.014834 0.003528 0.015987 0.013379
95 H 9 Z 0.002727 0.005972 -0.002027 0.006084 0.001444
96 H 10 S 0.046384 -0.080797 -0.096339 -0.101413 0.198220
97 H 10 S -0.000545 -0.010818 -0.019041 -0.026704 0.064283
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.004826 0.004047 0.008863 0.008428 -0.009615
100 H 10 Z -0.007023 0.011435 0.009310 0.006219 -0.015724
101 H 11 S 0.046384 0.080797 -0.096339 -0.101413 -0.198220
102 H 11 S -0.000545 0.010818 -0.019041 -0.026704 -0.064283
103 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 11 Y 0.004826 0.004047 -0.008863 -0.008428 -0.009615
105 H 11 Z -0.007023 -0.011435 0.009310 0.006219 0.015724
11 12 13 14 15
-0.6927 -0.5911 -0.5570 -0.5234 -0.5048
A A A A A
1 C 1 S -0.002297 0.000000 0.000000 -0.001699 0.001413
2 C 1 S 0.005931 0.000000 0.000000 0.012735 0.063230
3 C 1 S -0.001557 0.000000 0.000000 -0.005274 0.114479
4 C 1 X 0.000000 0.387742 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.028237 0.000000 0.000000
6 C 1 Z -0.164559 0.000000 0.000000 -0.207068 0.318296
7 C 1 X 0.000000 0.164086 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 -0.000391 0.000000 0.000000
9 C 1 Z -0.067665 0.000000 0.000000 -0.109636 0.172906
10 C 1 XX 0.009566 0.000000 0.000000 0.015220 -0.015113
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30 C 2 YZ 0.000000 0.382826 0.762821 -0.733700 0.799869
31 C 3 S 0.000000 0.053960 0.333330 0.113989 -0.024586
32 C 3 S 0.000000 0.200358 0.653746 0.325837 0.042010
33 C 3 S 0.000000 1.060701 -1.531209 1.440855 2.078469
34 C 3 X -0.055377 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000000 -0.785684 0.078582 -0.435601 -0.199388
36 C 3 Z 0.000000 -0.231397 0.513623 -0.101666 -0.172320
37 C 3 X 0.112510 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000000 -0.259945 -0.334611 -0.132360 0.435336
39 C 3 Z 0.000000 -0.029933 -0.924327 0.182633 0.332653
40 C 3 XX 0.000000 -0.411318 0.067522 -0.424706 -0.389076
41 C 3 YY 0.000000 0.647719 -0.320563 1.146374 0.846410
42 C 3 ZZ 0.000000 -0.236401 0.253041 -0.721667 -0.457334
43 C 3 XY -0.371319 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ -0.127282 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.382826 0.762821 0.733700 0.799869
46 C 4 S 0.000000 -0.030817 0.045771 -0.013104 0.009697
47 C 4 S 0.000000 -0.116751 0.047883 -0.102187 0.152828
48 C 4 S 0.000000 -0.576806 -1.401752 -1.081568 3.168968
49 C 4 X 0.042024 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000000 -0.386502 0.455103 -0.005268 0.274739
51 C 4 Z 0.000000 -0.383878 -0.433430 -0.342573 0.306751
52 C 4 X 0.025375 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000000 0.072470 -0.374522 -0.160551 -0.430730
54 C 4 Z 0.000000 -0.282532 1.051042 0.132322 -0.570879
55 C 4 XX 0.000000 0.246034 0.074120 0.330742 -0.575117
56 C 4 YY 0.000000 0.067208 -1.007813 0.250531 -0.229467
57 C 4 ZZ 0.000000 -0.313241 0.933693 -0.581273 0.804584
58 C 4 XY -0.033242 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ -0.163819 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 -0.312143 -0.461998 -0.597932 1.568848
61 C 5 S 0.000000 0.030817 -0.045771 -0.013104 -0.009697
62 C 5 S 0.000000 0.116751 -0.047883 -0.102187 -0.152828
63 C 5 S 0.000000 0.576806 1.401752 -1.081568 -3.168968
64 C 5 X 0.042024 0.000000 0.000000 0.000000 0.000000
65 C 5 Y 0.000000 -0.386502 0.455103 0.005268 0.274739
66 C 5 Z 0.000000 0.383878 0.433430 -0.342573 -0.306751
67 C 5 X 0.025375 0.000000 0.000000 0.000000 0.000000
68 C 5 Y 0.000000 0.072470 -0.374522 0.160551 -0.430730
69 C 5 Z 0.000000 0.282532 -1.051042 0.132322 0.570879
70 C 5 XX 0.000000 -0.246034 -0.074120 0.330742 0.575117
71 C 5 YY 0.000000 -0.067208 1.007813 0.250531 0.229467
72 C 5 ZZ 0.000000 0.313241 -0.933693 -0.581273 -0.804584
73 C 5 XY 0.033242 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ -0.163819 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000000 -0.312143 -0.461998 0.597932 1.568848
76 H 6 S 1.392224 0.000000 0.000000 0.186188 0.000000
77 H 6 S 0.575206 0.000000 0.000000 0.027025 0.000000
78 H 6 X -0.888237 0.000000 0.000000 -0.245389 0.000000
79 H 6 Y 0.000000 0.029691 -0.137774 0.000000 0.079075
80 H 6 Z 0.626054 0.000000 0.000000 -0.140129 0.000000
81 H 7 S -1.392224 0.000000 0.000000 0.186188 0.000000
82 H 7 S -0.575206 0.000000 0.000000 0.027025 0.000000
83 H 7 X -0.888237 0.000000 0.000000 0.245389 0.000000
84 H 7 Y 0.000000 0.029691 -0.137774 0.000000 0.079075
85 H 7 Z -0.626054 0.000000 0.000000 -0.140129 0.000000
86 H 8 S 0.000000 1.073536 0.049522 -1.273032 0.946076
87 H 8 S 0.000000 0.389988 0.098708 -0.241582 0.033770
88 H 8 X -0.225788 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.000000 -0.908343 -0.162154 0.797815 -0.609616
90 H 8 Z 0.000000 0.289820 -0.396106 -0.296846 0.052582
91 H 9 S 0.000000 -1.073536 -0.049522 -1.273032 -0.946076
92 H 9 S 0.000000 -0.389988 -0.098708 -0.241582 -0.033770
93 H 9 X -0.225788 0.000000 0.000000 0.000000 0.000000
94 H 9 Y 0.000000 -0.908343 -0.162154 -0.797815 -0.609616
95 H 9 Z 0.000000 -0.289820 0.396106 -0.296846 -0.052582
96 H 10 S 0.000000 0.658458 0.096850 0.770369 -1.503959
97 H 10 S 0.000000 0.254073 -0.105676 0.136011 -0.068893
98 H 10 X 0.059476 0.000000 0.000000 0.000000 0.000000
99 H 10 Y 0.000000 -0.364658 0.449266 -0.426137 0.532427
100 H 10 Z 0.000000 -0.471694 -0.468557 -0.336000 0.785344
101 H 11 S 0.000000 -0.658458 -0.096850 0.770369 1.503959
102 H 11 S 0.000000 -0.254073 0.105676 0.136011 0.068893
103 H 11 X 0.059476 0.000000 0.000000 0.000000 0.000000
104 H 11 Y 0.000000 -0.364658 0.449266 0.426137 0.532427
105 H 11 Z 0.000000 0.471694 0.468557 -0.336000 -0.785344
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.76 TOTAL CPU TIME = 3.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 4.1 SECONDS, CPU UTILIZATION IS 94.46%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00532 1.87264
2 C 1 S 0.65506 0.46091
3 C 1 S 0.32664 0.26958
4 C 1 X 0.67665 0.60364
5 C 1 Y 0.67496 0.60044
6 C 1 Z 0.70253 0.62110
7 C 1 X 0.30459 0.42819
8 C 1 Y 0.24716 0.33118
9 C 1 Z 0.27655 0.34875
10 C 1 XX 0.00807 0.14365
11 C 1 YY 0.01947 0.15316
12 C 1 ZZ 0.01243 0.14072
13 C 1 XY 0.01896 0.02879
14 C 1 XZ 0.02427 0.05334
15 C 1 YZ 0.00000 0.04944
16 C 2 S 2.00427 1.87012
17 C 2 S 0.65792 0.48092
18 C 2 S 0.51015 0.27635
19 C 2 X 0.53340 0.48879
20 C 2 Y 0.70906 0.62484
21 C 2 Z 0.74310 0.66391
22 C 2 X 0.45780 0.46180
23 C 2 Y 0.21801 0.34901
24 C 2 Z 0.19135 0.30858
25 C 2 XX 0.01881 0.08805
26 C 2 YY 0.01042 0.18968
27 C 2 ZZ 0.00470 0.18282
28 C 2 XY 0.01719 0.00883
29 C 2 XZ 0.02823 0.03332
30 C 2 YZ 0.00000 0.06815
31 C 3 S 2.00427 1.87012
32 C 3 S 0.65792 0.48092
33 C 3 S 0.51015 0.27635
34 C 3 X 0.53340 0.48879
35 C 3 Y 0.70906 0.62484
36 C 3 Z 0.74310 0.66391
37 C 3 X 0.45780 0.46180
38 C 3 Y 0.21801 0.34901
39 C 3 Z 0.19135 0.30858
40 C 3 XX 0.01881 0.08805
41 C 3 YY 0.01042 0.18968
42 C 3 ZZ 0.00470 0.18282
43 C 3 XY 0.01719 0.00883
44 C 3 XZ 0.02823 0.03332
45 C 3 YZ 0.00000 0.06815
46 C 4 S 2.00420 1.86891
47 C 4 S 0.66108 0.48151
48 C 4 S 0.46850 0.27470
49 C 4 X 0.53428 0.48246
50 C 4 Y 0.71150 0.63036
51 C 4 Z 0.74920 0.66181
52 C 4 X 0.44597 0.46348
53 C 4 Y 0.19595 0.31977
54 C 4 Z 0.16439 0.33356
55 C 4 XX 0.02077 0.08771
56 C 4 YY 0.01130 0.17947
57 C 4 ZZ 0.01012 0.19725
58 C 4 XY 0.01238 0.02449
59 C 4 XZ 0.02672 0.02173
60 C 4 YZ 0.00000 0.07116
61 C 5 S 2.00420 1.86891
62 C 5 S 0.66108 0.48151
63 C 5 S 0.46850 0.27470
64 C 5 X 0.53428 0.48246
65 C 5 Y 0.71150 0.63036
66 C 5 Z 0.74920 0.66181
67 C 5 X 0.44597 0.46348
68 C 5 Y 0.19595 0.31977
69 C 5 Z 0.16439 0.33356
70 C 5 XX 0.02077 0.08771
71 C 5 YY 0.01130 0.17947
72 C 5 ZZ 0.01012 0.19725
73 C 5 XY 0.01238 0.02449
74 C 5 XZ 0.02672 0.02173
75 C 5 YZ 0.00000 0.07116
76 H 6 S 0.74681 0.59718
77 H 6 S 0.16243 0.24282
78 H 6 X 0.01610 0.03081
79 H 6 Y 0.00428 0.01648
80 H 6 Z 0.01057 0.02371
81 H 7 S 0.74681 0.59718
82 H 7 S 0.16243 0.24282
83 H 7 X 0.01610 0.03081
84 H 7 Y 0.00428 0.01648
85 H 7 Z 0.01057 0.02371
86 H 8 S 0.75738 0.59710
87 H 8 S 0.18993 0.25083
88 H 8 X 0.00610 0.01966
89 H 8 Y 0.02077 0.03950
90 H 8 Z 0.00574 0.01721
91 H 9 S 0.75738 0.59710
92 H 9 S 0.18993 0.25083
93 H 9 X 0.00610 0.01966
94 H 9 Y 0.02077 0.03950
95 H 9 Z 0.00574 0.01721
96 H 10 S 0.75984 0.59441
97 H 10 S 0.19060 0.25060
98 H 10 X 0.00591 0.01803
99 H 10 Y 0.01010 0.02398
100 H 10 Z 0.01636 0.03135
101 H 11 S 0.75984 0.59441
102 H 11 S 0.19060 0.25060
103 H 11 X 0.00591 0.01803
104 H 11 Y 0.01010 0.02398
105 H 11 Z 0.01636 0.03135
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.5705314
2 0.4217171 4.8741645
3 0.4217171 -0.1166534 4.8741645
4 -0.0937936 0.6410975 -0.0721496 4.7521167
5 -0.0937936 -0.0721496 0.6410975 0.4193778 4.7521167
6 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619
7 0.3877933 -0.0211592 -0.0211592 0.0005619 0.0005619
8 -0.0308851 0.4233843 0.0037370 -0.0260481 0.0049321
9 -0.0308851 0.0037370 0.4233843 0.0049321 -0.0260481
10 0.0062395 -0.0336929 0.0051159 0.4282261 -0.0385285
11 0.0062395 0.0051159 -0.0336929 -0.0385285 0.4282261
6 7 8 9 10
6 0.6200276
7 -0.0255014 0.6200276
8 -0.0002707 -0.0002707 0.6105430
9 -0.0002707 -0.0002707 -0.0001006 0.6105430
10 -0.0001971 -0.0001971 -0.0049540 -0.0001532 0.6240440
11 -0.0001971 -0.0001971 -0.0001532 -0.0049540 -0.0030992
11
11 0.6240440
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.952674 0.047326 6.105536 -0.105536
2 C 6.104402 -0.104402 6.095201 -0.095201
3 C 6.104402 -0.104402 6.095201 -0.095201
4 C 6.016354 -0.016354 6.098370 -0.098370
5 C 6.016354 -0.016354 6.098370 -0.098370
6 H 0.940189 0.059811 0.910990 0.089010
7 H 0.940189 0.059811 0.910990 0.089010
8 H 0.979914 0.020086 0.924294 0.075706
9 H 0.979914 0.020086 0.924294 0.075706
10 H 0.982804 0.017196 0.918378 0.081622
11 H 0.982804 0.017196 0.918378 0.081622
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 2.99 2.88 0.08 0.00 0.00 0.00 0.00 5.95
2 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10
3 C 3.17 2.85 0.08 0.00 0.00 0.00 0.00 6.10
4 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02
5 C 3.13 2.80 0.08 0.00 0.00 0.00 0.00 6.02
6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
-------------------------------
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 1.501 1.059 1 3 1.501 1.059 1 6 1.095 0.942
1 7 1.095 0.942 2 3 2.352 0.050 2 4 1.348 1.845
2 8 1.078 0.990 3 5 1.348 1.845 3 9 1.078 0.990
4 5 1.466 1.102 4 10 1.079 0.991 5 11 1.079 0.991
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.953 3.953 -0.000
2 C 3.945 3.945 0.000
3 C 3.945 3.945 -0.000
4 C 3.920 3.920 -0.000
5 C 3.920 3.920 0.000
6 H 0.966 0.966 0.000
7 H 0.966 0.966 -0.000
8 H 0.999 0.999 0.000
9 H 0.999 0.999 -0.000
10 H 0.990 0.990 -0.000
11 H 0.990 0.990 -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 -0.362318 0.362318
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.9 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 93.59%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 100
NUMBER OF OCCUPIED MOS = 18
NUMBER OF FROZEN CORE MOS = 5
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 5
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 100
TOTAL NUMBER OF MOLECULAR ORBITALS = 100
TOTAL NUMBER OF ATOMIC ORBITALS = 105
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
EVALUATING THE FROZEN CORE ENERGY...
----- FROZEN CORE ENERGY = -237.1730628926
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 55626212
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 699662 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 55626212 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 584325 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 28162937 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 48 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 2.65 SECONDS.
PASS # 2 TOOK 3.49 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 2670199
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 6.29 TOTAL CPU TIME = 10.2 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 96.97%
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39728496 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 7749152 WORDS.
2670199 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1222 [IJ|KL] TYPE, 25945 [AJ|KL] TYPE,
81496 [AB|IJ] TYPE, 148162 [IA|BJ] TYPE,
933113 [AB|CI] TYPE, 1480261 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 1.64 TOTAL CPU TIME = 11.9 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 97.37%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 12483382 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.6841928581 CONV.: 8.9376E-03
ITER: 2 CCSD CORR. ENERGY: -0.6977182320 CONV.: -9.9486E-03
ITER: 3 CCSD CORR. ENERGY: -0.7010104423 CONV.: -3.6158E-03
ITER: 4 CCSD CORR. ENERGY: -0.7022502306 CONV.: -1.9196E-02
ITER: 5 CCSD CORR. ENERGY: -0.7023106708 CONV.: -1.8954E-02
ITER: 6 CCSD CORR. ENERGY: -0.7035998052 CONV.: -1.4197E-02
ITER: 7 CCSD CORR. ENERGY: -0.7062981146 CONV.: -3.6580E-03
ITER: 8 CCSD CORR. ENERGY: -0.7071143800 CONV.: -5.0153E-04
ITER: 9 CCSD CORR. ENERGY: -0.7072305336 CONV.: -1.0397E-04
ITER: 10 CCSD CORR. ENERGY: -0.7072361621 CONV.: -4.7551E-05
ITER: 11 CCSD CORR. ENERGY: -0.7072361347 CONV.: -1.0257E-05
ITER: 12 CCSD CORR. ENERGY: -0.7072373856 CONV.: 5.2510E-06
ITER: 13 CCSD CORR. ENERGY: -0.7072374124 CONV.: -1.4933E-06
ITER: 14 CCSD CORR. ENERGY: -0.7072375229 CONV.: -5.6572E-07
ITER: 15 CCSD CORR. ENERGY: -0.7072375426 CONV.: -2.0602E-07
ITER: 16 CCSD CORR. ENERGY: -0.7072375523 CONV.: -8.9154E-08
ITER: 17 CCSD CORR. ENERGY: -0.7072375553 CONV.: -8.9154E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.6633747792
CCSD CORRELATION ENERGY: -0.7072375553
T1 DIAGNOSTIC = 0.01031809
NORM OF THE T1 VECTOR= 0.05261216
NORM OF THE T2 VECTOR= 0.49241772
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.025235 FOR I= 18 -> A= 36
T1 AMPLITUDE IS 0.015766 FOR I= 17 -> A= 34
T1 AMPLITUDE IS -0.014180 FOR I= 18 -> A= 58
T1 AMPLITUDE IS -0.012040 FOR I= 17 -> A= 53
T1 AMPLITUDE IS -0.011365 FOR I= 17 -> A= 19
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.097474 FOR I,J= 18 18 -> A,B= 19 19
T2 AMPLITUDE IS 0.062851 FOR I,J= 17 18 -> A,B= 19 23
T2 AMPLITUDE IS -0.056108 FOR I,J= 18 18 -> A,B= 23 23
T2 AMPLITUDE IS -0.054263 FOR I,J= 17 17 -> A,B= 19 19
T2 AMPLITUDE IS -0.043875 FOR I,J= 17 17 -> A,B= 23 23
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 43.21 TOTAL CPU TIME = 55.1 ( 0.9 MIN)
TOTAL WALL CLOCK TIME= 55.7 SECONDS, CPU UTILIZATION IS 98.94%
SUMMARY OF RESULTS
REFERENCE ENERGY: -192.8083197854
MBPT(2) ENERGY: -193.4716945646 CORR.E= -0.6633747792
CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
--------------------------
EQUATION-OF-MOTION PROGRAM
--------------------------
-------------------------------------------------------
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
-------------------------------------------------------
CARRYING OUT CR-CCL CALCULATION.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 8856574 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 16024358 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 9036728 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 9216882 WORDS.
MEMORY USAGE BY WDEX: 8856574 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY INTQUAT2: 11129286 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY BAR3: 2562664 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY DENR3: 1739191 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY DENCI3: 1732203 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY EXTIB: 3410134 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY LAMBDIIS: 16822121 NEEDED, 39999905 AVAILABLE
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
ITR CONVERG.
1 0.024790077
2 0.004629576
3 0.001484623
4 0.000569998
5 0.000184088
6 0.000117287
7 0.000036167
8 0.000014321
9 0.000004067
10 0.000001832
11 0.000000666
12 0.000000239
13 0.000000097
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0500986291 FOR I,J -> A,B = 12 12 14 14
LA2= 0.0590655823 FOR I,J -> A,B = 13 12 18 14
LA2= -0.0908829871 FOR I,J -> A,B = 13 13 14 14
LA2= 0.0590655823 FOR I,J -> A,B = 12 13 14 18
LA2= -0.0517917224 FOR I,J -> A,B = 13 13 18 18
MEMORY USAGE BY DAVPR: 12272367 NEEDED, 39999905 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 5206095 NEEDED, 39999905 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.147319685
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9794 1.9737 1.9735 1.9652 1.9642 1.9638 1.9591 1.9587 1.9533 1.9544
1.9516 1.9303 1.9083 0.0768 0.0232 0.0199 0.0212 0.0542 0.0184 0.0248
0.0221 0.0301 0.0282 0.0077 0.0093 0.0094 0.0198 0.0096 0.0087 0.0085
0.0094 0.0001 0.0244 0.0097 0.0111 0.0041 0.0002 0.0008 0.0001 0.0001
0.0058 0.0002 0.0170 0.0006 0.0002 0.0036 0.0080 0.0054 0.0031 0.0049
0.0064 0.0034 0.0043 0.0038 0.0023 0.0014 0.0028 0.0020 0.0028 0.0019
0.0037 0.0014 0.0017 0.0014 0.0010 0.0012 0.0019 0.0013 0.0009 0.0007
0.0011 0.0009 0.0004 0.0010 0.0013 0.0029 0.0004 0.0002 0.0006 0.0002
0.0006 0.0008 0.0006 0.0007 0.0004 0.0004 0.0001 0.0001 0.0005 0.0003
0.0014 0.0002 0.0004 0.0015 0.0003
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 25.44 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.56 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
RIGHT EOM-CC NATURAL ORBITALS
-----------------------------
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
BUT ARE NOT PRINTED OUT.
1 2 3 4 5
2.0000 2.0000 2.0000 2.0000 2.0000
A A A A A
1 C 1 S 0.997927 -0.049328 0.000000 -0.084133 0.000000
2 C 1 S 0.005422 -0.000362 0.000000 -0.000541 0.000000
3 C 1 S -0.012125 0.001559 0.000000 0.004529 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.000018 0.000000 -0.000073
6 C 1 Z -0.000140 0.000013 0.000000 -0.000050 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 -0.000380 0.000000 -0.000331
9 C 1 Z -0.001640 0.000733 0.000000 0.001994 0.000000
10 C 1 XX 0.000272 0.000070 0.000000 0.000353 0.000000
11 C 1 YY -0.000387 -0.000092 0.000000 -0.000043 0.000000
12 C 1 ZZ 0.000114 0.000022 0.000000 -0.000310 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000071 0.000000 0.000304
16 C 2 S 0.067476 0.235957 -0.338955 0.664805 -0.622286
17 C 2 S 0.000212 0.000705 -0.001309 0.003119 -0.002817
18 C 2 S 0.002219 -0.000575 0.001672 -0.007984 0.006491
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000086 0.000041 -0.000067 0.000059 -0.000025
21 C 2 Z -0.000121 -0.000050 0.000038 -0.000031 0.000147
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.001215 -0.000005 -0.000064 0.002075 -0.001309
24 C 2 Z -0.001066 0.000938 -0.000338 -0.000646 0.001141
25 C 2 XX 0.000091 0.000026 -0.000070 -0.000486 0.000511
26 C 2 YY -0.000183 -0.000074 0.000104 0.000496 -0.000500
27 C 2 ZZ 0.000092 0.000048 -0.000034 -0.000010 -0.000012
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.000227 0.000019 0.000006 -0.000394 0.000401
31 C 3 S 0.067476 0.235957 0.338955 0.664805 0.622286
32 C 3 S 0.000212 0.000705 0.001309 0.003119 0.002817
33 C 3 S 0.002219 -0.000575 -0.001672 -0.007984 -0.006491
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000086 -0.000041 -0.000067 -0.000059 -0.000025
36 C 3 Z -0.000121 -0.000050 -0.000038 -0.000031 -0.000147
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.001215 0.000005 -0.000064 -0.002075 -0.001309
39 C 3 Z -0.001066 0.000938 0.000338 -0.000646 -0.001141
40 C 3 XX 0.000091 0.000026 0.000070 -0.000486 -0.000511
41 C 3 YY -0.000183 -0.000074 -0.000104 0.000496 0.000500
42 C 3 ZZ 0.000092 0.000048 0.000034 -0.000010 0.000012
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000227 -0.000019 0.000006 0.000394 0.000401
46 C 4 S 0.012676 0.666944 -0.622121 -0.238740 0.339476
47 C 4 S -0.000225 0.002715 -0.002685 -0.001334 0.001806
48 C 4 S 0.000436 -0.004263 0.005685 0.003831 -0.005668
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000022 -0.000035 0.000037 0.000064 -0.000038
51 C 4 Z 0.000102 0.000147 -0.000143 -0.000061 0.000006
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000170 -0.000170 -0.001392 -0.000067 0.000405
54 C 4 Z -0.000271 0.000470 -0.000227 -0.001572 0.001781
55 C 4 XX -0.000078 -0.000129 0.000504 0.000270 -0.000592
56 C 4 YY 0.000031 -0.000221 -0.000212 0.000093 0.000188
57 C 4 ZZ 0.000046 0.000351 -0.000291 -0.000364 0.000404
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000053 0.000139 -0.000340 -0.000167 0.000526
61 C 5 S 0.012676 0.666944 0.622121 -0.238740 -0.339476
62 C 5 S -0.000225 0.002715 0.002685 -0.001334 -0.001806
63 C 5 S 0.000436 -0.004263 -0.005685 0.003831 0.005668
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 5 Y 0.000022 0.000035 0.000037 -0.000064 -0.000038
66 C 5 Z 0.000102 0.000147 0.000143 -0.000061 -0.000006
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 C 5 Y -0.000170 0.000170 -0.001392 0.000067 0.000405
69 C 5 Z -0.000271 0.000470 0.000227 -0.001572 -0.001781
70 C 5 XX -0.000078 -0.000129 -0.000504 0.000270 0.000592
71 C 5 YY 0.000031 -0.000221 0.000212 0.000093 -0.000188
72 C 5 ZZ 0.000046 0.000351 0.000291 -0.000364 -0.000404
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ -0.000053 -0.000139 -0.000340 0.000167 0.000526
76 H 6 S 0.000114 -0.000101 0.000000 -0.000168 0.000000
77 H 6 S 0.001225 0.000293 0.000000 0.000497 0.000000
78 H 6 X 0.000443 -0.000065 0.000000 -0.000137 0.000000
79 H 6 Y 0.000000 0.000000 -0.000048 0.000000 -0.000085
80 H 6 Z -0.000178 0.000004 0.000000 0.000006 0.000000
81 H 7 S 0.000114 -0.000101 0.000000 -0.000168 0.000000
82 H 7 S 0.001225 0.000293 0.000000 0.000497 0.000000
83 H 7 X -0.000443 0.000065 0.000000 0.000137 0.000000
84 H 7 Y 0.000000 0.000000 -0.000048 0.000000 -0.000085
85 H 7 Z -0.000178 0.000004 0.000000 0.000006 0.000000
86 H 8 S -0.000098 -0.000008 0.000059 -0.000582 0.000615
87 H 8 S 0.000180 0.000453 -0.000431 0.000244 -0.000332
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
89 H 8 Y 0.000056 0.000009 -0.000080 0.000482 -0.000505
90 H 8 Z 0.000136 -0.000013 0.000001 -0.000137 0.000077
91 H 9 S -0.000098 -0.000008 -0.000059 -0.000582 -0.000615
92 H 9 S 0.000180 0.000453 0.000431 0.000244 0.000332
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 9 Y -0.000056 -0.000009 -0.000080 -0.000482 -0.000505
95 H 9 Z 0.000136 -0.000013 -0.000001 -0.000137 -0.000077
96 H 10 S -0.000067 -0.000376 0.000481 0.000326 -0.000538
97 H 10 S 0.000151 0.000846 -0.000513 0.000123 -0.000015
98 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 10 Y -0.000001 0.000247 -0.000236 -0.000208 0.000246
100 H 10 Z 0.000011 0.000214 -0.000396 -0.000173 0.000377
101 H 11 S -0.000067 -0.000376 -0.000481 0.000326 0.000538
102 H 11 S 0.000151 0.000846 0.000513 0.000123 0.000015
103 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 11 Y 0.000001 -0.000247 -0.000236 0.000208 0.000246
105 H 11 Z 0.000011 0.000214 0.000396 -0.000173 -0.000377
6 7 8 9 10
1.9794 1.9737 1.9735 1.9652 1.9642
A A A A A
1 C 1 S -0.011521 -0.000000 -0.012751 0.002465 0.000000
2 C 1 S 0.194239 0.000000 0.292659 -0.150051 0.000000
3 C 1 S 0.079380 0.000000 0.118048 -0.126465 0.000000
4 C 1 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
5 C 1 Y 0.000000 0.080379 -0.000000 -0.000000 -0.107089
6 C 1 Z 0.039225 -0.000000 -0.068111 0.084638 -0.000000
7 C 1 X -0.000000 0.000000 0.000000 0.000000 -0.000000
8 C 1 Y 0.000000 0.033449 -0.000000 -0.000000 -0.032578
9 C 1 Z -0.008327 -0.000000 -0.047812 0.025309 -0.000000
10 C 1 XX -0.009559 0.000000 0.000345 -0.009661 0.000000
11 C 1 YY 0.005232 0.000000 0.002877 0.012165 0.000000
12 C 1 ZZ 0.004328 -0.000000 -0.003221 -0.002505 -0.000000
13 C 1 XY -0.000000 0.000000 -0.000000 -0.000000 0.000000
14 C 1 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.016292 -0.000000 -0.000000 -0.008664
16 C 2 S -0.014589 -0.015973 -0.004286 -0.006837 0.005930
17 C 2 S 0.187664 0.234732 0.017917 0.180951 -0.125168
18 C 2 S 0.125323 0.153338 0.060264 0.129859 -0.131922
19 C 2 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
20 C 2 Y -0.052299 0.033971 -0.022399 0.129490 -0.090206
21 C 2 Z 0.033050 0.060968 -0.119583 0.027773 0.132655
22 C 2 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
23 C 2 Y -0.021386 -0.008355 -0.046863 0.030806 0.002321
24 C 2 Z 0.003233 0.024575 -0.038223 0.001910 0.033295
25 C 2 XX -0.010148 -0.006343 -0.004077 0.000110 0.001404
26 C 2 YY 0.003346 -0.003755 0.007758 0.004163 -0.010746
27 C 2 ZZ 0.006802 0.010098 -0.003681 -0.004273 0.009342
28 C 2 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
29 C 2 XZ 0.000000 -0.000000 -0.000000 -0.000000 0.000000
30 C 2 YZ 0.000534 -0.003901 0.016478 -0.009768 0.001687
31 C 3 S -0.014589 0.015973 -0.004286 -0.006837 -0.005930
32 C 3 S 0.187664 -0.234732 0.017917 0.180951 0.125168
33 C 3 S 0.125323 -0.153338 0.060264 0.129859 0.131922
34 C 3 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
35 C 3 Y 0.052299 0.033971 0.022399 -0.129490 -0.090206
36 C 3 Z 0.033050 -0.060968 -0.119583 0.027773 -0.132655
37 C 3 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
38 C 3 Y 0.021386 -0.008355 0.046863 -0.030806 0.002321
39 C 3 Z 0.003233 -0.024575 -0.038223 0.001910 -0.033295
40 C 3 XX -0.010148 0.006343 -0.004077 0.000110 -0.001404
41 C 3 YY 0.003346 0.003755 0.007758 0.004163 0.010746
42 C 3 ZZ 0.006802 -0.010098 -0.003681 -0.004273 -0.009342
43 C 3 XY -0.000000 -0.000000 0.000000 -0.000000 -0.000000
44 C 3 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
45 C 3 YZ -0.000534 -0.003901 -0.016478 0.009768 0.001687
46 C 4 S -0.013475 -0.010763 0.012557 0.003902 -0.007681
47 C 4 S 0.195911 0.175168 -0.186166 -0.090248 0.176541
48 C 4 S 0.104884 0.096695 -0.129590 -0.060690 0.198205
49 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
50 C 4 Y -0.024618 0.099314 0.015579 0.064423 0.100645
51 C 4 Z -0.057915 -0.055717 -0.026590 -0.160735 0.089598
52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
53 C 4 Y -0.001664 0.032288 0.020363 0.029900 -0.003796
54 C 4 Z -0.005200 -0.019825 0.008703 -0.046081 -0.000484
55 C 4 XX -0.009393 -0.002654 0.007103 0.002081 0.000404
56 C 4 YY 0.005379 -0.010838 -0.009822 -0.006803 -0.007778
57 C 4 ZZ 0.004014 0.013492 0.002719 0.004723 0.007374
58 C 4 XY -0.000000 -0.000000 -0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
60 C 4 YZ -0.002063 -0.008440 0.001434 -0.006474 0.012785
61 C 5 S -0.013475 0.010763 0.012557 0.003902 0.007681
62 C 5 S 0.195911 -0.175168 -0.186166 -0.090248 -0.176541
63 C 5 S 0.104884 -0.096695 -0.129590 -0.060690 -0.198205
64 C 5 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
65 C 5 Y 0.024618 0.099314 -0.015579 -0.064423 0.100645
66 C 5 Z -0.057915 0.055717 -0.026590 -0.160735 -0.089598
67 C 5 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
68 C 5 Y 0.001664 0.032288 -0.020363 -0.029900 -0.003796
69 C 5 Z -0.005200 0.019825 0.008703 -0.046081 0.000484
70 C 5 XX -0.009393 0.002654 0.007103 0.002081 -0.000404
71 C 5 YY 0.005379 0.010838 -0.009822 -0.006803 0.007778
72 C 5 ZZ 0.004014 -0.013492 0.002719 0.004723 -0.007374
73 C 5 XY 0.000000 -0.000000 0.000000 -0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
75 C 5 YZ 0.002063 -0.008440 -0.001434 0.006474 0.012785
76 H 6 S 0.077759 0.000000 0.173056 -0.115853 0.000000
77 H 6 S 0.005733 0.000000 0.025715 -0.025126 0.000000
78 H 6 X -0.008404 -0.000000 -0.017333 0.010079 -0.000000
79 H 6 Y 0.000000 0.000816 -0.000000 -0.000000 -0.001176
80 H 6 Z 0.006865 0.000000 0.009903 -0.004868 0.000000
81 H 7 S 0.077759 0.000000 0.173056 -0.115853 0.000000
82 H 7 S 0.005733 0.000000 0.025715 -0.025126 0.000000
83 H 7 X 0.008404 0.000000 0.017333 -0.010079 0.000000
84 H 7 Y 0.000000 0.000816 -0.000000 -0.000000 -0.001176
85 H 7 Z 0.006865 0.000000 0.009903 -0.004868 0.000000
86 H 8 S 0.059617 0.139470 0.021962 0.199691 -0.180434
87 H 8 S 0.010393 0.034379 0.016869 0.061002 -0.068013
88 H 8 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
89 H 8 Y -0.007736 -0.014686 -0.001999 -0.016127 0.013056
90 H 8 Z 0.003111 0.005893 -0.001410 0.006319 -0.002700
91 H 9 S 0.059617 -0.139470 0.021962 0.199691 0.180434
92 H 9 S 0.010393 -0.034379 0.016869 0.061002 0.068013
93 H 9 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
94 H 9 Y 0.007736 -0.014686 0.001999 0.016127 0.013056
95 H 9 Z 0.003111 -0.005893 -0.001410 0.006319 0.002700
96 H 10 S 0.062369 0.102304 -0.112971 -0.131995 0.214281
97 H 10 S 0.005518 0.019923 -0.029842 -0.045419 0.078171
98 H 10 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
99 H 10 Y -0.005097 -0.005010 0.007847 0.007536 -0.008887
100 H 10 Z -0.007714 -0.011440 0.009446 0.007469 -0.014252
101 H 11 S 0.062369 -0.102304 -0.112971 -0.131995 -0.214281
102 H 11 S 0.005518 -0.019923 -0.029842 -0.045419 -0.078171
103 H 11 X 0.000000 -0.000000 -0.000000 0.000000 0.000000
104 H 11 Y 0.005097 -0.005010 -0.007847 -0.007536 -0.008887
105 H 11 Z -0.007714 0.011440 0.009446 0.007469 0.014252
11 12 13 14 15
1.9638 1.9591 1.9587 1.9544 1.9533
A A A A A
1 C 1 S -0.000477 0.000000 0.000000 0.000923 0.000616
2 C 1 S 0.000493 0.000000 0.000000 -0.059232 0.061300
3 C 1 S 0.002652 0.000000 0.000000 -0.121310 0.088363
4 C 1 X 0.000000 0.423773 0.000000 0.000000 -0.000000
5 C 1 Y 0.000000 -0.000000 0.043521 -0.000000 0.000000
6 C 1 Z -0.137600 0.000000 -0.000000 -0.145047 0.376910
7 C 1 X 0.000000 0.174667 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 -0.000000 -0.001646 -0.000000 0.000000
9 C 1 Z -0.050793 0.000000 -0.000000 -0.091903 0.187912
10 C 1 XX 0.007356 -0.000000 0.000000 0.003104 -0.018664
11 C 1 YY 0.008617 0.000000 0.000000 0.006344 0.026797
12 C 1 ZZ -0.015973 0.000000 -0.000000 -0.009447 -0.008133
13 C 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
14 C 1 XZ -0.000000 -0.014098 -0.000000 -0.000000 0.000000
15 C 1 YZ 0.000000 -0.000000 0.015940 -0.000000 0.000000
16 C 2 S -0.002260 0.000000 -0.000015 -0.000975 0.000145
17 C 2 S 0.006748 0.000000 0.087503 -0.047004 0.045638
18 C 2 S 0.042350 0.000000 0.107222 -0.007630 0.047053
19 C 2 X 0.000000 0.093817 -0.000000 0.000000 -0.000000
20 C 2 Y 0.204694 -0.000000 -0.214288 0.132650 -0.085585
21 C 2 Z -0.088735 0.000000 0.190675 -0.087755 -0.259278
22 C 2 X 0.000000 0.042976 -0.000000 0.000000 -0.000000
23 C 2 Y 0.056415 -0.000000 -0.085357 0.033331 -0.025224
24 C 2 Z -0.023203 0.000000 0.071448 -0.044972 -0.099360
25 C 2 XX 0.004017 -0.000000 0.001312 0.000478 -0.003514
26 C 2 YY -0.007332 -0.000000 -0.009075 0.008716 0.021831
27 C 2 ZZ 0.003315 0.000000 0.007763 -0.009193 -0.018317
28 C 2 XY -0.000000 -0.013966 0.000000 -0.000000 0.000000
29 C 2 XZ -0.000000 -0.011568 -0.000000 -0.000000 -0.000000
30 C 2 YZ 0.006443 -0.000000 -0.004774 -0.021296 0.010998
31 C 3 S -0.002260 0.000000 0.000015 -0.000975 0.000145
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83 H 7 X 0.007683 -0.000000 -0.019300 0.037958 -0.000000
84 H 7 Y 0.000000 0.108156 -0.000000 0.000000 0.238707
85 H 7 Z -0.040103 0.000000 -0.023161 0.444188 -0.000000
86 H 8 S -0.254364 -0.616011 -0.221544 0.190600 -0.115263
87 H 8 S -1.173909 -2.474238 -0.477234 1.886963 -0.358865
88 H 8 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
89 H 8 Y -0.118794 0.677114 0.176206 -0.346133 -0.277246
90 H 8 Z -0.481038 -0.128661 -0.339823 -0.033409 0.249136
91 H 9 S -0.254364 0.616011 -0.221544 0.190600 0.115263
92 H 9 S -1.173909 2.474238 -0.477234 1.886963 0.358865
93 H 9 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
94 H 9 Y 0.118794 0.677114 -0.176206 0.346133 -0.277246
95 H 9 Z -0.481038 0.128661 -0.339823 -0.033409 -0.249136
96 H 10 S 0.497556 -0.267665 -0.222164 0.285138 0.126669
97 H 10 S 1.599593 0.119749 -1.552465 -0.082545 2.284614
98 H 10 X 0.000000 0.000000 -0.000000 0.000000 0.000000
99 H 10 Y -0.194513 0.414802 0.534529 0.058811 0.184200
100 H 10 Z -0.278072 0.277256 0.480748 -0.390459 -0.403595
101 H 11 S 0.497556 0.267665 -0.222164 0.285138 -0.126669
102 H 11 S 1.599593 -0.119749 -1.552465 -0.082545 -2.284614
103 H 11 X 0.000000 0.000000 -0.000000 0.000000 0.000000
104 H 11 Y 0.194513 0.414802 -0.534529 -0.058811 0.184200
105 H 11 Z -0.278072 -0.277256 0.480748 -0.390459 0.403595
96 97 98 99 100
0.0001 0.0001 0.0001 0.0001 0.0001
A A A A A
1 C 1 S 0.469030 -0.000000 0.000000 -0.008520 -0.000000
2 C 1 S 0.858176 -0.000000 -0.000000 -0.094977 -0.000000
3 C 1 S -4.611580 0.000000 -0.000000 -1.377313 0.000000
4 C 1 X 0.000000 0.565543 0.000000 -0.000000 0.000000
5 C 1 Y 0.000000 0.000000 -0.046576 -0.000000 -0.217646
6 C 1 Z -0.292876 0.000000 0.000000 0.262842 0.000000
7 C 1 X 0.000000 3.067963 0.000000 -0.000000 0.000000
8 C 1 Y -0.000000 -0.000000 2.975051 0.000000 3.399826
9 C 1 Z -3.289914 0.000000 0.000000 2.745216 0.000000
10 C 1 XX 0.471594 -0.000000 -0.000000 -0.320044 -0.000000
11 C 1 YY -0.256088 -0.000000 0.000000 0.501173 -0.000000
12 C 1 ZZ -0.215506 0.000000 -0.000000 -0.181128 0.000000
13 C 1 XY -0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ -0.000000 -0.942734 -0.000000 0.000000 -0.000000
15 C 1 YZ -0.000000 0.000000 0.198794 0.000000 -0.009414
16 C 2 S -0.311211 -0.000000 0.001062 0.046655 -0.229044
17 C 2 S -0.486389 -0.000000 -0.053480 0.114964 -0.373251
18 C 2 S 6.356026 -0.000000 -0.710287 0.030057 6.060839
19 C 2 X -0.000000 -0.038185 -0.000000 0.000000 -0.000000
20 C 2 Y 0.173769 -0.000000 -0.134490 0.157209 0.122264
21 C 2 Z -0.135982 -0.000000 -0.000311 0.046534 0.071983
22 C 2 X -0.000000 -0.412597 -0.000000 0.000000 -0.000000
23 C 2 Y -1.325220 0.000000 0.392408 1.324368 -0.401752
24 C 2 Z 0.189843 -0.000000 3.062735 0.023468 5.533923
25 C 2 XX -0.491361 0.000000 0.251844 -0.195322 -0.327437
26 C 2 YY 0.545085 -0.000000 -0.429632 0.244219 0.287851
27 C 2 ZZ -0.053724 0.000000 0.177788 -0.048897 0.039586
28 C 2 XY -0.000000 0.056364 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.123907 0.000000 -0.000000 0.000000
30 C 2 YZ -0.187020 0.000000 0.250308 -0.224073 -0.290093
31 C 3 S -0.311211 -0.000000 -0.001062 0.046655 0.229044
32 C 3 S -0.486389 -0.000000 0.053480 0.114964 0.373251
33 C 3 S 6.356026 0.000000 0.710287 0.030057 -6.060839
34 C 3 X -0.000000 -0.038185 -0.000000 0.000000 -0.000000
35 C 3 Y -0.173769 -0.000000 -0.134490 -0.157209 0.122264
36 C 3 Z -0.135982 0.000000 0.000311 0.046534 -0.071983
37 C 3 X -0.000000 -0.412597 -0.000000 0.000000 -0.000000
38 C 3 Y 1.325220 0.000000 0.392408 -1.324368 -0.401752
39 C 3 Z 0.189843 0.000000 -3.062735 0.023468 -5.533923
40 C 3 XX -0.491361 -0.000000 -0.251844 -0.195322 0.327437
41 C 3 YY 0.545085 0.000000 0.429632 0.244219 -0.287851
42 C 3 ZZ -0.053724 -0.000000 -0.177788 -0.048897 -0.039586
43 C 3 XY -0.000000 -0.056364 -0.000000 -0.000000 -0.000000
44 C 3 XZ 0.000000 0.123907 0.000000 -0.000000 0.000000
45 C 3 YZ 0.187020 0.000000 0.250308 0.224073 -0.290093
46 C 4 S 0.074719 -0.000000 -0.158702 0.057917 0.295387
47 C 4 S 0.096024 -0.000000 -0.217912 0.092415 0.454027
48 C 4 S -2.908720 0.000000 2.765476 -0.477414 -7.817651
49 C 4 X 0.000000 0.022873 0.000000 -0.000000 0.000000
50 C 4 Y -0.184716 -0.000000 0.142615 -0.020795 -0.022168
51 C 4 Z -0.029743 -0.000000 0.149594 -0.028318 -0.150544
52 C 4 X -0.000000 -0.019931 0.000000 0.000000 0.000000
53 C 4 Y -0.531172 -0.000000 -2.864353 -0.300548 -2.268097
54 C 4 Z 0.691684 -0.000000 2.585767 -0.028161 5.099371
55 C 4 XX 0.243870 -0.000000 -0.434086 0.124632 0.499338
56 C 4 YY 0.025985 0.000000 0.080532 0.036488 -0.088119
57 C 4 ZZ -0.269855 0.000000 0.353554 -0.161120 -0.411218
58 C 4 XY 0.000000 0.036028 0.000000 -0.000000 0.000000
59 C 4 XZ 0.000000 0.081146 0.000000 -0.000000 0.000000
60 C 4 YZ -0.206535 0.000000 0.557647 -0.060911 -0.384610
61 C 5 S 0.074719 0.000000 0.158702 0.057917 -0.295387
62 C 5 S 0.096024 0.000000 0.217912 0.092415 -0.454027
63 C 5 S -2.908720 -0.000000 -2.765476 -0.477414 7.817651
64 C 5 X 0.000000 0.022873 0.000000 -0.000000 0.000000
65 C 5 Y 0.184716 -0.000000 0.142615 0.020795 -0.022168
66 C 5 Z -0.029743 -0.000000 -0.149594 -0.028318 0.150544
67 C 5 X -0.000000 -0.019931 -0.000000 0.000000 -0.000000
68 C 5 Y 0.531172 -0.000000 -2.864353 0.300548 -2.268097
69 C 5 Z 0.691684 0.000000 -2.585767 -0.028161 -5.099371
70 C 5 XX 0.243870 0.000000 0.434086 0.124632 -0.499338
71 C 5 YY 0.025985 -0.000000 -0.080532 0.036488 0.088119
72 C 5 ZZ -0.269855 -0.000000 -0.353554 -0.161120 0.411218
73 C 5 XY -0.000000 -0.036028 -0.000000 0.000000 -0.000000
74 C 5 XZ 0.000000 0.081146 0.000000 -0.000000 0.000000
75 C 5 YZ 0.206535 0.000000 0.557647 0.060911 -0.384610
76 H 6 S -0.076295 -0.800977 0.000000 0.454991 -0.000000
77 H 6 S -0.753986 -2.320648 0.000000 1.848369 -0.000000
78 H 6 X 0.345623 0.688915 -0.000000 -0.775220 0.000000
79 H 6 Y 0.000000 0.000000 -0.138326 -0.000000 -0.259078
80 H 6 Z -0.093970 -0.702041 0.000000 0.155386 -0.000000
81 H 7 S -0.076295 0.800977 0.000000 0.454991 0.000000
82 H 7 S -0.753986 2.320648 0.000000 1.848369 0.000000
83 H 7 X -0.345623 0.688915 0.000000 0.775220 0.000000
84 H 7 Y 0.000000 0.000000 -0.138326 -0.000000 -0.259078
85 H 7 Z -0.093970 0.702041 0.000000 0.155386 0.000000
86 H 8 S -0.618292 0.000000 0.462742 -0.366881 -0.352719
87 H 8 S -0.904266 -0.000000 0.940687 -1.076132 0.039090
88 H 8 X 0.000000 0.084525 0.000000 -0.000000 0.000000
89 H 8 Y 0.771843 -0.000000 -0.584949 0.375703 0.247226
90 H 8 Z -0.161656 0.000000 -0.088317 -0.153371 -0.510507
91 H 9 S -0.618292 -0.000000 -0.462742 -0.366881 0.352719
92 H 9 S -0.904266 -0.000000 -0.940687 -1.076132 -0.039090
93 H 9 X 0.000000 0.084525 0.000000 -0.000000 0.000000
94 H 9 Y -0.771843 -0.000000 -0.584949 -0.375703 0.247226
95 H 9 Z -0.161656 -0.000000 0.088317 -0.153371 0.510507
96 H 10 S 0.400189 -0.000000 -0.735221 0.148135 0.494117
97 H 10 S 0.594116 0.000000 -1.313192 0.258785 -0.028733
98 H 10 X -0.000000 -0.030345 -0.000000 0.000000 -0.000000
99 H 10 Y -0.159198 0.000000 0.699204 -0.088973 -0.048918
100 H 10 Z -0.424628 0.000000 0.417047 -0.099385 -0.700328
101 H 11 S 0.400189 0.000000 0.735221 0.148135 -0.494117
102 H 11 S 0.594116 -0.000000 1.313192 0.258785 0.028733
103 H 11 X -0.000000 -0.030345 -0.000000 0.000000 -0.000000
104 H 11 Y 0.159198 0.000000 0.699204 0.088973 -0.048918
105 H 11 Z -0.424628 -0.000000 -0.417047 -0.099385 0.700328
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 32.56 TOTAL CPU TIME = 87.6 ( 1.5 MIN)
TOTAL WALL CLOCK TIME= 88.7 SECONDS, CPU UTILIZATION IS 98.85%
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
------------------ -------------------
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
------------------ -------------------
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
BEGINNING TRIPLES CORRECTION FOR STATE 0
MEMORY REQUIRED FOR XINTQUA= 17341934
MEMORY REQUIRED FOR XINTRIPL= 17162846
MEMORY REQUIRED FOR XINTRIH= 10534458
MEMORY REQUIRED FOR DEN12CR= 2274844 MTRIP= 1
MEMORY REQUIRED FOR XT3WT2NNN= 29602515 MTRIP= 1
LAMBDA CORRECTION FOR ROOT NO. 0
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
GROUND STATE CCSD TOTAL ENERGY= -193.5155573407
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
418, 463 (2005)]
GROUND STATE CR-CC(2,3),A CORRECTION -0.024649, TOTAL E= -193.5402062615
GROUND STATE CR-CC(2,3),B CORRECTION -0.023402, TOTAL E= -193.5389593153
GROUND STATE CR-CC(2,3),C CORRECTION -0.028413, TOTAL E= -193.5439701899
GROUND STATE CR-CC(2,3),D CORRECTION -0.028390, TOTAL E= -193.5439476033
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
GROUND STATE CR-CCSD(T)IA CORRECTION -0.017683, TOTAL E= -193.5332399478
GROUND STATE CR-CCSD(T)IB CORRECTION -0.016754, TOTAL E= -193.5323110005
GROUND STATE CR-CCSD(T)IC CORRECTION -0.020483, TOTAL E= -193.5360406046
GROUND STATE CR-CCSD(T)ID CORRECTION -0.020466, TOTAL E= -193.5360235817
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.018390, TOTAL E= -193.5339477187
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.017460, TOTAL E= -193.5330177603
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.021194, TOTAL E= -193.5367514224
GROUND STATE CR-CCSD(T)IID CORRECTION -0.021177, TOTAL E= -193.5367343809
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
CCSD ENERGY: -193.5155573407 CORR.E= -0.7072375553
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -193.5402062615 CORR.E= -0.7318864761
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -193.5439476033 CORR.E= -0.7356278178
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 91.1
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 91.08 TOTAL CPU TIME = 178.7 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 179.9 SECONDS, CPU UTILIZATION IS 99.37%
--------------------------------------
CCSD PROPERTIES...FOR THE GROUND STATE
USING THE EXPECTATION VALUE DENSITY
--------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00532 1.87275
2 C 1 S 0.66862 0.46746
3 C 1 S 0.30444 0.26641
4 C 1 X 0.68550 0.60714
5 C 1 Y 0.68068 0.60268
6 C 1 Z 0.70630 0.62187
7 C 1 X 0.28983 0.41883
8 C 1 Y 0.25963 0.33097
9 C 1 Z 0.28150 0.34508
10 C 1 XX 0.01356 0.14481
11 C 1 YY 0.02085 0.15193
12 C 1 ZZ 0.01722 0.14198
13 C 1 XY 0.02168 0.03328
14 C 1 XZ 0.02462 0.05693
15 C 1 YZ 0.00000 0.05130
16 C 2 S 2.00426 1.87024
17 C 2 S 0.66918 0.48545
18 C 2 S 0.47957 0.27288
19 C 2 X 0.57064 0.52016
20 C 2 Y 0.70897 0.62079
21 C 2 Z 0.73799 0.65726
22 C 2 X 0.42141 0.43104
23 C 2 Y 0.19711 0.34304
24 C 2 Z 0.19986 0.30761
25 C 2 XX 0.02157 0.09305
26 C 2 YY 0.01382 0.18858
27 C 2 ZZ 0.00923 0.18134
28 C 2 XY 0.01833 0.01353
29 C 2 XZ 0.02990 0.03481
30 C 2 YZ 0.00000 0.07164
31 C 3 S 2.00426 1.87024
32 C 3 S 0.66918 0.48545
33 C 3 S 0.47957 0.27288
34 C 3 X 0.57064 0.52016
35 C 3 Y 0.70897 0.62079
36 C 3 Z 0.73799 0.65726
37 C 3 X 0.42141 0.43104
38 C 3 Y 0.19711 0.34304
39 C 3 Z 0.19986 0.30761
40 C 3 XX 0.02157 0.09305
41 C 3 YY 0.01382 0.18858
42 C 3 ZZ 0.00923 0.18134
43 C 3 XY 0.01833 0.01353
44 C 3 XZ 0.02990 0.03481
45 C 3 YZ 0.00000 0.07164
46 C 4 S 2.00419 1.86902
47 C 4 S 0.67259 0.48657
48 C 4 S 0.44370 0.27166
49 C 4 X 0.56728 0.51045
50 C 4 Y 0.71080 0.62683
51 C 4 Z 0.74699 0.65635
52 C 4 X 0.41190 0.43360
53 C 4 Y 0.19891 0.31768
54 C 4 Z 0.15394 0.32963
55 C 4 XX 0.02296 0.09279
56 C 4 YY 0.01370 0.17751
57 C 4 ZZ 0.01401 0.19559
58 C 4 XY 0.01388 0.02815
59 C 4 XZ 0.02966 0.02406
60 C 4 YZ 0.00000 0.07493
61 C 5 S 2.00419 1.86902
62 C 5 S 0.67259 0.48657
63 C 5 S 0.44370 0.27166
64 C 5 X 0.56728 0.51045
65 C 5 Y 0.71080 0.62683
66 C 5 Z 0.74699 0.65635
67 C 5 X 0.41190 0.43360
68 C 5 Y 0.19891 0.31768
69 C 5 Z 0.15394 0.32963
70 C 5 XX 0.02296 0.09279
71 C 5 YY 0.01370 0.17751
72 C 5 ZZ 0.01401 0.19559
73 C 5 XY 0.01388 0.02815
74 C 5 XZ 0.02966 0.02406
75 C 5 YZ 0.00000 0.07493
76 H 6 S 0.73612 0.58703
77 H 6 S 0.16942 0.24276
78 H 6 X 0.01582 0.03338
79 H 6 Y 0.00630 0.01910
80 H 6 Z 0.01145 0.02656
81 H 7 S 0.73612 0.58703
82 H 7 S 0.16942 0.24276
83 H 7 X 0.01582 0.03338
84 H 7 Y 0.00630 0.01910
85 H 7 Z 0.01145 0.02656
86 H 8 S 0.74922 0.58900
87 H 8 S 0.20764 0.25454
88 H 8 X 0.00787 0.02181
89 H 8 Y 0.01923 0.04164
90 H 8 Z 0.00720 0.01997
91 H 9 S 0.74922 0.58900
92 H 9 S 0.20764 0.25454
93 H 9 X 0.00787 0.02181
94 H 9 Y 0.01923 0.04164
95 H 9 Z 0.00720 0.01997
96 H 10 S 0.75155 0.58628
97 H 10 S 0.20784 0.25414
98 H 10 X 0.00769 0.02022
99 H 10 Y 0.01059 0.02652
100 H 10 Z 0.01582 0.03409
101 H 11 S 0.75155 0.58628
102 H 11 S 0.20784 0.25414
103 H 11 X 0.00769 0.02022
104 H 11 Y 0.01059 0.02652
105 H 11 Z 0.01582 0.03409
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7850004
2 0.3528553 5.0192634
3 0.3528553 -0.0984045 5.0192634
4 -0.0795001 0.5349674 -0.0473568 4.9267063
5 -0.0795001 -0.0473568 0.5349674 0.3424217 4.9267063
6 0.3521251 -0.0181291 -0.0181291 0.0007664 0.0007664
7 0.3521251 -0.0181291 -0.0181291 0.0007664 0.0007664
8 -0.0364324 0.3881283 0.0043146 -0.0316507 0.0066935
9 -0.0364324 0.0043146 0.3881283 0.0066935 -0.0316507
10 0.0083269 -0.0415978 0.0059287 0.3937628 -0.0430700
11 0.0083269 0.0059287 -0.0415978 -0.0430700 0.3937628
6 7 8 9 10
6 0.6492639
7 -0.0265042 0.6492639
8 -0.0002832 -0.0002832 0.6673592
9 -0.0002832 -0.0002832 -0.0001386 0.6673592
10 -0.0002394 -0.0002394 -0.0063405 -0.0002046 0.6810876
11 -0.0002394 -0.0002394 -0.0002046 -0.0063405 -0.0039131
11
11 0.6810876
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.979750 0.020250 6.113437 -0.113437
2 C 6.081840 -0.081840 6.091423 -0.091423
3 C 6.081840 -0.081840 6.091423 -0.091423
4 C 6.004507 -0.004507 6.094802 -0.094802
5 C 6.004507 -0.004507 6.094802 -0.094802
6 H 0.939114 0.060886 0.908836 0.091164
7 H 0.939114 0.060886 0.908836 0.091164
8 H 0.991162 0.008838 0.926968 0.073032
9 H 0.991162 0.008838 0.926968 0.073032
10 H 0.993501 0.006499 0.921253 0.078747
11 H 0.993501 0.006499 0.921253 0.078747
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 2.98 2.90 0.10 0.00 0.00 0.00 0.00 5.98
2 C 3.15 2.84 0.09 0.00 0.00 0.00 0.00 6.08
3 C 3.15 2.84 0.09 0.00 0.00 0.00 0.00 6.08
4 C 3.12 2.79 0.09 0.00 0.00 0.00 0.00 6.00
5 C 3.12 2.79 0.09 0.00 0.00 0.00 0.00 6.00
6 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
7 H 0.91 0.03 0.00 0.00 0.00 0.00 0.00 0.94
8 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
11 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
-------------------------------
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 1.501 1.003 1 3 1.501 1.003 1 6 1.095 0.884
1 7 1.095 0.884 2 3 2.352 0.050 2 4 1.348 1.681
2 8 1.078 0.932 3 5 1.348 1.681 3 9 1.078 0.932
4 5 1.466 1.049 4 10 1.079 0.933 5 11 1.079 0.933
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.063 3.749 0.314
2 C 4.065 3.683 0.382
3 C 4.065 3.683 0.382
4 C 4.034 3.668 0.366
5 C 4.034 3.668 0.366
6 H 0.982 0.913 0.069
7 H 0.982 0.913 0.069
8 H 1.009 0.943 0.066
9 H 1.009 0.943 0.066
10 H 1.000 0.934 0.066
11 H 1.000 0.934 0.066
---------------------
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 -0.374452 0.374452
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 178.7 ( 3.0 MIN)
TOTAL WALL CLOCK TIME= 179.9 SECONDS, CPU UTILIZATION IS 99.36%
39728591 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:34:33 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 168.697 + 10.50 = 178.747
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-6.local were:
-rw-rw-r-- 1 scemama scemama 607894 Jul 26 16:34 /state/partition1/1174833/cyclopentadiene.dat
-rw-rw-r-- 1 scemama scemama 1101 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F05
-rw-rw-r-- 1 scemama scemama 118810560 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F08
-rw-rw-r-- 1 scemama scemama 32259352 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F09
-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:34 /state/partition1/1174833/cyclopentadiene.F10
-rw-rw-r-- 1 scemama scemama 5051904 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F70
-rw-rw-r-- 1 scemama scemama 90993760 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F71
-rw-rw-r-- 1 scemama scemama 1023339008 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F72
-rw-rw-r-- 1 scemama scemama 59696 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F73
-rw-rw-r-- 1 scemama scemama 127271872 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:31 /state/partition1/1174833/cyclopentadiene.F75
-rw-rw-r-- 1 scemama scemama 7206160 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F76
-rw-rw-r-- 1 scemama scemama 286711360 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F81
-rw-rw-r-- 1 scemama scemama 9090848 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F84
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F85
-rw-rw-r-- 1 scemama scemama 361697408 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F88
-rw-rw-r-- 1 scemama scemama 9099376 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F89
-rw-rw-r-- 1 scemama scemama 860672 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F90
-rw-rw-r-- 1 scemama scemama 2797184 Jul 26 16:32 /state/partition1/1174833/cyclopentadiene.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F94
-rw-rw-r-- 1 scemama scemama 42640 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F95
-rw-rw-r-- 1 scemama scemama 45454240 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F96
-rw-rw-r-- 1 scemama scemama 18198752 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F97
-rw-rw-r-- 1 scemama scemama 42640 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F98
-rw-rw-r-- 1 scemama scemama 45454240 Jul 26 16:33 /state/partition1/1174833/cyclopentadiene.F99