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Added GAMESS files
2021-07-26 17:07:27 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-9.local
under operating system Linux at Mon Jul 26 16:37:25 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-9
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/partition1/1174839
GAMESS supplementary output files will be written to /state/partition1/1174839
Copying input file pyrimidine.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 pyrimidine
******************************************************
* 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 16:37:26 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 1.27806007
INPUT CARD>C 6.0 0.00000000 0.00000000 -1.37803506
INPUT CARD>C 6.0 0.00000000 1.18150751 -0.65019687
INPUT CARD>C 6.0 0.00000000 -1.18150751 -0.65019687
INPUT CARD>N 7.0 0.00000000 1.19707397 0.68591814
INPUT CARD>N 7.0 0.00000000 -1.19707397 0.68591814
INPUT CARD>H 1.0 0.00000000 0.00000000 2.35896752
INPUT CARD>H 1.0 0.00000000 0.00000000 -2.45602226
INPUT CARD>H 1.0 0.00000000 2.14395798 -1.14488415
INPUT CARD>H 1.0 0.00000000 -2.14395798 -1.14488415
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 2.4151833281
C 6.0 0.0000000000 0.0000000000 -2.6041086649
C 6.0 0.0000000000 2.2327254463 -1.2286939224
C 6.0 0.0000000000 -2.2327254463 -1.2286939224
N 7.0 0.0000000000 2.2621417903 1.2961973346
N 7.0 0.0000000000 -2.2621417903 1.2961973346
H 1.0 0.0000000000 0.0000000000 4.4578022267
H 1.0 0.0000000000 0.0000000000 -4.6412090911
H 1.0 0.0000000000 4.0514931114 -2.1635173312
H 1.0 0.0000000000 -4.0514931114 -2.1635173312
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 N
1 C 0.0000000 2.6560951 * 2.2614453 * 2.2614453 * 1.3355217 *
2 C 2.6560951 * 0.0000000 1.3876990 * 1.3876990 * 2.3859776 *
3 C 2.2614453 * 1.3876990 * 0.0000000 2.3630150 * 1.3362057 *
4 C 2.2614453 * 1.3876990 * 2.3630150 * 0.0000000 2.7281593 *
5 N 1.3355217 * 2.3859776 * 1.3362057 * 2.7281593 * 0.0000000
6 N 1.3355217 * 2.3859776 * 2.7281593 * 1.3362057 * 2.3941479 *
7 H 1.0809075 * 3.7370026 3.2328053 3.2328053 2.0572021 *
8 H 3.7340823 1.0779872 * 2.1580003 * 2.1580003 * 3.3622575
9 H 3.2353075 2.1565981 * 1.0821397 * 3.3620583 2.0611711 *
10 H 3.2353075 2.1565981 * 3.3620583 1.0821397 * 3.8097679
6 N 7 H 8 H 9 H 10 H
1 C 1.3355217 * 1.0809075 * 3.7340823 3.2353075 3.2353075
2 C 2.3859776 * 3.7370026 1.0779872 * 2.1565981 * 2.1565981 *
3 C 2.7281593 * 3.2328053 2.1580003 * 1.0821397 * 3.3620583
4 C 1.3362057 * 3.2328053 2.1580003 * 3.3620583 1.0821397 *
5 N 2.3941479 * 2.0572021 * 3.3622575 2.0611711 * 3.8097679
6 N 0.0000000 2.0572021 * 3.3622575 3.8097679 2.0611711 *
7 H 2.0572021 * 0.0000000 4.8149898 4.1077405 4.1077405
8 H 3.3622575 4.8149898 0.0000000 2.5130935 * 2.5130935 *
9 H 3.8097679 4.1077405 2.5130935 * 0.0000000 4.2879160
10 H 2.0611711 * 4.1077405 2.5130935 * 4.2879160 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
N
25 S 89 9046.0000000 0.000699617413
25 S 90 1357.0000000 0.005386054630
25 S 91 309.3000000 0.027391021189
25 S 92 87.7300000 0.103150591982
25 S 93 28.5600000 0.278570663317
25 S 94 10.2100000 0.448294849454
25 S 95 3.8380000 0.278085928395
25 S 96 0.7466000 0.015431561233
26 S 97 9046.0000000 -0.000304990096
26 S 98 1357.0000000 -0.002408026379
26 S 99 309.3000000 -0.011944448725
26 S 100 87.7300000 -0.048925992909
26 S 101 28.5600000 -0.134472724725
26 S 102 10.2100000 -0.315112577700
26 S 103 3.8380000 -0.242857832550
26 S 104 0.7466000 1.094382206854
27 S 105 0.2248000 1.000000000000
28 P 106 13.5500000 0.058905676772
28 P 107 2.9170000 0.320461106714
28 P 108 0.7973000 0.753042061792
29 P 109 0.2185000 1.000000000000
30 D 110 0.8170000 1.000000000000
N
31 S 111 9046.0000000 0.000699617413
31 S 112 1357.0000000 0.005386054630
31 S 113 309.3000000 0.027391021189
31 S 114 87.7300000 0.103150591982
31 S 115 28.5600000 0.278570663317
31 S 116 10.2100000 0.448294849454
31 S 117 3.8380000 0.278085928395
31 S 118 0.7466000 0.015431561233
32 S 119 9046.0000000 -0.000304990096
32 S 120 1357.0000000 -0.002408026379
32 S 121 309.3000000 -0.011944448725
32 S 122 87.7300000 -0.048925992909
32 S 123 28.5600000 -0.134472724725
32 S 124 10.2100000 -0.315112577700
32 S 125 3.8380000 -0.242857832550
32 S 126 0.7466000 1.094382206854
33 S 127 0.2248000 1.000000000000
34 P 128 13.5500000 0.058905676772
34 P 129 2.9170000 0.320461106714
34 P 130 0.7973000 0.753042061792
35 P 131 0.2185000 1.000000000000
36 D 132 0.8170000 1.000000000000
H
37 S 133 13.0100000 0.033498726390
37 S 134 1.9620000 0.234800801174
37 S 135 0.4446000 0.813682957883
38 S 136 0.1220000 1.000000000000
39 P 137 0.7270000 1.000000000000
H
40 S 138 13.0100000 0.033498726390
40 S 139 1.9620000 0.234800801174
40 S 140 0.4446000 0.813682957883
41 S 141 0.1220000 1.000000000000
42 P 142 0.7270000 1.000000000000
H
43 S 143 13.0100000 0.033498726390
43 S 144 1.9620000 0.234800801174
43 S 145 0.4446000 0.813682957883
44 S 146 0.1220000 1.000000000000
45 P 147 0.7270000 1.000000000000
H
46 S 148 13.0100000 0.033498726390
46 S 149 1.9620000 0.234800801174
46 S 150 0.4446000 0.813682957883
47 S 151 0.1220000 1.000000000000
48 P 152 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 48
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
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 = 42
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
TOTAL NUMBER OF ATOMS = 10
THE NUCLEAR REPULSION ENERGY IS 209.2515554716
$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= 1 110 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
-------------------------------------------
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 104
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 104
..... 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 33.33%
********************
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= 0.0 SECONDS, CPU UTILIZATION IS 40.00%
-------------
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 100016 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 104
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
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 29=A 30=A 31=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14%
----------------------
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: 6105 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 = 1843
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2681
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3724
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7078
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12071
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13585
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6878
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1170
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11467
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 247
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13105
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11333
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7505
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5932
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6403
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =10739
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 2128
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =11328
II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC =13040
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 4425
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14650
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 3737
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 8960
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 60
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =11311
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 2012
II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =13935
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 1916
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 7433
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 8148
II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC =12536
II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =14572
II,JST,KST,LST = 40 1 1 1 NREC = 353 INTLOC = 9403
II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 2175
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC = 8502
II,JST,KST,LST = 43 1 1 1 NREC = 424 INTLOC = 4010
II,JST,KST,LST = 44 1 1 1 NREC = 441 INTLOC =11268
II,JST,KST,LST = 45 1 1 1 NREC = 461 INTLOC = 3828
II,JST,KST,LST = 46 1 1 1 NREC = 509 INTLOC = 8769
II,JST,KST,LST = 47 1 1 1 NREC = 529 INTLOC = 1783
II,JST,KST,LST = 48 1 1 1 NREC = 551 INTLOC = 7513
SCHWARZ INEQUALITY TEST SKIPPED 26166 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053241
604 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 98.03%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 209.2515554716
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 1743 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -261.9363463671 -261.9363463671 0.200742667 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -262.6466816178 -0.7103352508 0.093376901 0.062757098 0.000000000 0.000000000
3 2 0 -262.6991454953 -0.0524638775 0.035014629 0.026589071 0.000000000 0.000000000
4 3 0 -262.7130499476 -0.0139044523 0.008511225 0.004219334 0.000000000 0.000000000
5 4 0 -262.7135221589 -0.0004722113 0.004741997 0.003082983 0.000000000 0.000000000
6 5 0 -262.7136342830 -0.0001121241 0.001407857 0.000809068 0.000000000 0.000000000
7 6 0 -262.7136471044 -0.0000128214 0.001380531 0.000417081 0.000000000 0.000000000
8 7 0 -262.7136521317 -0.0000050273 0.000320160 0.000153639 0.000000000 0.000000000
9 8 0 -262.7136527527 -0.0000006210 0.000106498 0.000034999 0.000000000 0.000000000
10 9 0 -262.7136527984 -0.0000000457 0.000023610 0.000009062 0.000000000 0.000000000
11 10 0 -262.7136528012 -0.0000000028 0.000006437 0.000003881 0.000000000 0.000000000
12 11 0 -262.7136528014 -0.0000000003 0.000001650 0.000000461 0.000000000 0.000000000
13 12 0 -262.7136528014 -0.0000000000 0.000000354 0.000000103 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 -262.7136528014 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.5760 -15.5760 -11.3169 -11.3023 -11.3023
A A A A A
1 C 1 S 0.000000 0.000299 1.001923 0.000418 0.000000
2 C 1 S 0.000000 0.000323 0.003922 0.000037 0.000000
3 C 1 S 0.000000 0.003421 -0.002683 0.001935 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000034 0.000000 0.000000 0.000000 0.000021
6 C 1 Z 0.000000 -0.000003 -0.000547 -0.000084 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.001473 0.000000 0.000000 0.000000 -0.001016
9 C 1 Z 0.000000 -0.001981 -0.000766 -0.002514 0.000000
10 C 1 XX 0.000000 0.000289 -0.000906 -0.000211 0.000000
11 C 1 YY 0.000000 -0.000724 0.000692 0.000112 0.000000
12 C 1 ZZ 0.000000 0.000435 0.000214 0.000099 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 0.000586 0.000000 0.000000 0.000000 -0.000191
16 C 2 S 0.000000 0.000079 0.000124 0.017140 0.000000
17 C 2 S 0.000000 0.000117 0.000487 -0.000145 0.000000
18 C 2 S 0.000000 -0.003411 -0.006645 0.000311 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000170 0.000000 0.000000 0.000000 -0.000176
21 C 2 Z 0.000000 -0.000107 -0.000005 0.000011 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.001156 0.000000 0.000000 0.000000 0.003539
24 C 2 Z 0.000000 -0.002736 -0.003805 -0.001095 0.000000
25 C 2 XX 0.000000 -0.000042 0.000171 0.000578 0.000000
26 C 2 YY 0.000000 0.000219 -0.000151 -0.000245 0.000000
27 C 2 ZZ 0.000000 -0.000177 -0.000020 -0.000332 0.000000
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 -0.000210 0.000000 0.000000 0.000000 -0.000062
31 C 3 S 0.000116 0.000082 -0.000378 0.708387 0.708552
32 C 3 S 0.000104 0.000044 -0.000075 0.002884 0.002941
33 C 3 S 0.000972 0.004021 0.004452 -0.002328 -0.005381
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000011 0.000029 -0.000041 -0.000030 0.000082
36 C 3 Z -0.000057 -0.000010 0.000123 0.000354 0.000351
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.000567 -0.001599 -0.003196 -0.000217 0.001381
39 C 3 Z 0.001719 0.001375 0.000834 0.000999 0.002400
40 C 3 XX 0.000139 0.000080 -0.000207 -0.000677 -0.000502
41 C 3 YY 0.000287 0.000395 -0.000006 0.000354 0.000150
42 C 3 ZZ -0.000426 -0.000475 0.000213 0.000323 0.000352
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 -0.000031 -0.000149 -0.000051 0.000001 -0.000001
46 C 4 S -0.000116 0.000082 -0.000378 0.708387 -0.708552
47 C 4 S -0.000104 0.000044 -0.000075 0.002884 -0.002941
48 C 4 S -0.000972 0.004021 0.004452 -0.002328 0.005381
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000011 -0.000029 0.000041 0.000030 0.000082
51 C 4 Z 0.000057 -0.000010 0.000123 0.000354 -0.000351
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000567 0.001599 0.003196 0.000217 0.001381
54 C 4 Z -0.001719 0.001375 0.000834 0.000999 -0.002400
55 C 4 XX -0.000139 0.000080 -0.000207 -0.000677 0.000502
56 C 4 YY -0.000287 0.000395 -0.000006 0.000354 -0.000150
57 C 4 ZZ 0.000426 -0.000475 0.000213 0.000323 -0.000352
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 -0.000031 0.000149 0.000051 -0.000001 -0.000001
61 N 5 S 0.708401 0.708491 0.000075 0.000130 -0.000053
62 N 5 S 0.002200 0.002343 0.000667 0.000601 0.000288
63 N 5 S -0.006042 -0.007230 -0.003287 -0.003040 -0.001028
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.001369 -0.001264 -0.000126 0.000027 0.000057
66 N 5 Z -0.000821 -0.000844 0.000046 -0.000098 -0.000133
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.001313 0.001964 0.001862 0.000823 -0.000446
69 N 5 Z 0.000744 0.001583 0.000454 0.001187 0.001497
70 N 5 XX -0.000185 -0.000243 0.000365 0.000262 0.000241
71 N 5 YY 0.000143 -0.000008 -0.000168 -0.000061 -0.000020
72 N 5 ZZ 0.000042 0.000251 -0.000197 -0.000201 -0.000221
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ -0.000026 -0.000187 0.000122 0.000047 0.000024
76 N 6 S -0.708401 0.708491 0.000075 0.000130 0.000053
77 N 6 S -0.002200 0.002343 0.000667 0.000601 -0.000288
78 N 6 S 0.006042 -0.007230 -0.003287 -0.003040 0.001028
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y -0.001369 0.001264 0.000126 -0.000027 0.000057
81 N 6 Z 0.000821 -0.000844 0.000046 -0.000098 0.000133
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.001313 -0.001964 -0.001862 -0.000823 -0.000446
84 N 6 Z -0.000744 0.001583 0.000454 0.001187 -0.001497
85 N 6 XX 0.000185 -0.000243 0.000365 0.000262 -0.000241
86 N 6 YY -0.000143 -0.000008 -0.000168 -0.000061 0.000020
87 N 6 ZZ -0.000042 0.000251 -0.000197 -0.000201 0.000221
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ -0.000026 0.000187 -0.000122 -0.000047 0.000024
91 H 7 S 0.000000 -0.000237 -0.000358 0.000241 0.000000
92 H 7 S 0.000000 0.000399 0.001188 0.000785 0.000000
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.000272 0.000000 0.000000 0.000000 0.000055
95 H 7 Z 0.000000 0.000178 0.000398 0.000085 0.000000
96 H 8 S 0.000000 -0.000107 -0.000096 0.000041 0.000000
97 H 8 S 0.000000 -0.000779 -0.001047 -0.000214 0.000000
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.000117 0.000000 0.000000 0.000000 -0.000061
100 H 8 Z 0.000000 0.000084 0.000065 0.000266 0.000000
101 H 9 S 0.000017 -0.000181 0.000160 -0.000357 -0.000178
102 H 9 S 0.000389 0.000401 0.000855 0.000944 0.000755
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y -0.000024 0.000082 0.000117 0.000313 0.000217
105 H 9 Z -0.000175 -0.000167 0.000012 -0.000268 -0.000290
106 H 10 S -0.000017 -0.000181 0.000160 -0.000357 0.000178
107 H 10 S -0.000389 0.000401 0.000855 0.000944 -0.000755
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y -0.000024 -0.000082 -0.000117 -0.000313 0.000217
110 H 10 Z 0.000175 -0.000167 0.000012 -0.000268 0.000290
6 7 8 9 10
-11.2527 -1.3130 -1.1958 -1.0756 -0.8945
A A A A A
1 C 1 S 0.000175 -0.012994 0.000000 0.009186 0.000000
2 C 1 S 0.000040 0.209550 0.000000 -0.187488 0.000000
3 C 1 S 0.000638 0.062045 0.000000 -0.115902 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.172475 0.000000 -0.225464
6 C 1 Z 0.000002 -0.087824 0.000000 0.020208 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.016708 0.000000 -0.022076
9 C 1 Z -0.000417 -0.002813 0.000000 0.039140 0.000000
10 C 1 XX -0.000098 -0.013691 0.000000 0.009226 0.000000
11 C 1 YY 0.000028 0.016804 0.000000 -0.016315 0.000000
12 C 1 ZZ 0.000071 -0.003113 0.000000 0.007089 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 -0.033008 0.000000 0.020869
16 C 2 S 1.002124 -0.007300 0.000000 -0.022155 0.000000
17 C 2 S 0.004792 0.084726 0.000000 0.285857 0.000000
18 C 2 S -0.010642 0.087120 0.000000 0.162307 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 0.000000 0.056250 0.000000 0.205772
21 C 2 Z 0.000031 0.045974 0.000000 0.060182 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 0.000000 -0.002551 0.000000 0.048726
24 C 2 Z -0.002513 0.043631 0.000000 0.020165 0.000000
25 C 2 XX -0.000591 -0.006170 0.000000 -0.011559 0.000000
26 C 2 YY 0.000087 0.004094 0.000000 0.015555 0.000000
27 C 2 ZZ 0.000504 0.002077 0.000000 -0.003996 0.000000
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 0.000000 0.000000 0.014691 0.000000 0.019004
31 C 3 S -0.012648 -0.008073 -0.011190 -0.009797 -0.009001
32 C 3 S -0.000354 0.139024 0.158722 0.178301 0.230511
33 C 3 S 0.003441 0.015841 0.088544 0.113110 0.165317
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000041 -0.033421 -0.000178 -0.079499 0.015920
36 C 3 Z 0.000073 0.069294 0.100787 -0.073157 -0.081362
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.001821 0.014623 -0.017834 -0.035277 -0.019836
39 C 3 Z -0.000071 -0.005930 0.006675 -0.017807 -0.026607
40 C 3 XX 0.000327 -0.008098 -0.009472 -0.007727 -0.005720
41 C 3 YY -0.000291 -0.006374 -0.012475 0.013693 0.004708
42 C 3 ZZ -0.000036 0.014472 0.021946 -0.005966 0.001012
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 -0.000035 -0.000934 -0.001660 0.014089 0.008590
46 C 4 S -0.012648 -0.008073 0.011190 -0.009797 0.009001
47 C 4 S -0.000354 0.139024 -0.158722 0.178301 -0.230511
48 C 4 S 0.003441 0.015841 -0.088544 0.113110 -0.165317
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000041 0.033421 -0.000178 0.079499 0.015920
51 C 4 Z 0.000073 0.069294 -0.100787 -0.073157 0.081362
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.001821 -0.014623 -0.017834 0.035277 -0.019836
54 C 4 Z -0.000071 -0.005930 -0.006675 -0.017807 0.026607
55 C 4 XX 0.000327 -0.008098 0.009472 -0.007727 0.005720
56 C 4 YY -0.000291 -0.006374 0.012475 0.013693 -0.004708
57 C 4 ZZ -0.000036 0.014472 -0.021946 -0.005966 -0.001012
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 0.000035 0.000934 -0.001660 -0.014089 0.008590
61 N 5 S 0.000070 -0.012389 -0.011353 0.001955 0.001856
62 N 5 S 0.000116 0.226862 0.268611 -0.083540 -0.119534
63 N 5 S -0.000961 0.223157 0.245023 -0.066395 -0.135232
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.000010 -0.079377 -0.041423 0.056840 0.077030
66 N 5 Z -0.000002 -0.036755 -0.060092 -0.080242 -0.130845
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000400 -0.037191 -0.011930 0.020494 0.034118
69 N 5 Z 0.000168 -0.021895 -0.021691 -0.032483 -0.065470
70 N 5 XX -0.000042 -0.010352 -0.008820 0.001560 0.000485
71 N 5 YY 0.000006 0.006688 -0.002274 -0.010741 -0.009590
72 N 5 ZZ 0.000036 0.003664 0.011094 0.009181 0.009105
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000036 -0.002113 -0.002130 0.008161 0.008719
76 N 6 S 0.000070 -0.012389 0.011353 0.001955 -0.001856
77 N 6 S 0.000116 0.226862 -0.268611 -0.083540 0.119534
78 N 6 S -0.000961 0.223157 -0.245023 -0.066395 0.135232
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.000010 0.079377 -0.041423 -0.056840 0.077030
81 N 6 Z -0.000002 -0.036755 0.060092 -0.080242 0.130845
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y -0.000400 0.037191 -0.011930 -0.020494 0.034118
84 N 6 Z 0.000168 -0.021895 0.021691 -0.032483 0.065470
85 N 6 XX -0.000042 -0.010352 0.008820 0.001560 -0.000485
86 N 6 YY 0.000006 0.006688 0.002274 -0.010741 0.009590
87 N 6 ZZ 0.000036 0.003664 -0.011094 0.009181 -0.009105
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ -0.000036 0.002113 -0.002130 -0.008161 0.008719
91 H 7 S -0.000023 0.043731 0.000000 -0.077025 0.000000
92 H 7 S 0.000083 -0.000283 0.000000 -0.018223 0.000000
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.005874 0.000000 -0.004077
95 H 7 Z 0.000042 -0.009213 0.000000 0.010946 0.000000
96 H 8 S -0.000614 0.016845 0.000000 0.107627 0.000000
97 H 8 S 0.000619 0.010870 0.000000 0.008428 0.000000
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y 0.000000 0.000000 0.003154 0.000000 0.004173
100 H 8 Z -0.000572 0.002472 0.000000 0.017147 0.000000
101 H 9 S 0.000151 0.027377 0.046792 0.063995 0.155758
102 H 9 S 0.000443 -0.005742 0.005834 0.009328 0.025937
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y -0.000116 -0.004876 -0.005850 -0.009721 -0.017314
105 H 9 Z 0.000080 0.004517 0.006636 0.001541 0.006796
106 H 10 S 0.000151 0.027377 -0.046792 0.063995 -0.155758
107 H 10 S 0.000443 -0.005742 -0.005834 0.009328 -0.025937
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.000116 0.004876 -0.005850 0.009721 -0.017314
110 H 10 Z 0.000080 0.004517 -0.006636 0.001541 -0.006796
11 12 13 14 15
-0.8900 -0.7374 -0.6991 -0.6502 -0.5935
A A A A A
1 C 1 S -0.006018 -0.003077 0.000000 -0.000547 0.000000
2 C 1 S 0.239888 0.063940 0.000000 0.079734 0.000000
3 C 1 S 0.168901 0.079911 0.000000 0.048417 0.000000
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2.3094 2.4051 2.4580 2.4716 2.4962
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2.5116 2.5725 2.6782 2.7466 2.8080
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83 N 6 Y 0.630170 0.215788 0.000000 0.114573 0.603806
84 N 6 Z -0.051309 -1.195065 0.000000 0.312949 0.013440
85 N 6 XX -0.477297 -0.604117 0.000000 0.024562 -0.138442
86 N 6 YY 0.274966 0.308482 0.000000 0.091273 0.163985
87 N 6 ZZ 0.202330 0.295636 0.000000 -0.115835 -0.025543
88 N 6 XY 0.000000 0.000000 0.501883 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 -0.503751 0.000000 0.000000
90 N 6 YZ -0.081073 -0.158990 0.000000 0.152242 -0.012044
91 H 7 S -0.629449 0.000000 0.000000 0.275804 -0.411586
92 H 7 S -0.490358 0.000000 0.000000 0.306951 -0.099697
93 H 7 X 0.000000 0.000000 -0.256115 0.000000 0.000000
94 H 7 Y 0.000000 0.527634 0.000000 0.000000 0.000000
95 H 7 Z 0.879840 0.000000 0.000000 -0.181045 0.444335
96 H 8 S -0.113729 0.000000 0.000000 -1.288961 0.385634
97 H 8 S -0.216446 0.000000 0.000000 -0.469175 0.501310
98 H 8 X 0.000000 0.000000 0.253537 0.000000 0.000000
99 H 8 Y 0.000000 0.068430 0.000000 0.000000 0.000000
100 H 8 Z -0.010021 0.000000 0.000000 -1.278771 0.356529
101 H 9 S -0.405871 0.335171 0.000000 -0.311728 0.665690
102 H 9 S -0.222887 0.274069 0.000000 -0.228118 0.062820
103 H 9 X 0.000000 0.000000 -0.205870 0.000000 0.000000
104 H 9 Y 0.425062 -0.397299 0.000000 0.127250 -0.845141
105 H 9 Z -0.387348 0.225730 0.000000 -0.282082 -0.034903
106 H 10 S -0.405871 -0.335171 0.000000 -0.311728 0.665690
107 H 10 S -0.222887 -0.274069 0.000000 -0.228118 0.062820
108 H 10 X 0.000000 0.000000 -0.205870 0.000000 0.000000
109 H 10 Y -0.425062 -0.397299 0.000000 -0.127250 0.845141
110 H 10 Z -0.387348 -0.225730 0.000000 -0.282082 -0.034903
96 97 98 99 100
2.8887 2.8972 3.0227 3.0678 3.1341
A A A A A
1 C 1 S 0.000000 0.000000 -0.195731 0.000000 0.446131
2 C 1 S 0.000000 0.000000 -0.505439 0.000000 1.078148
3 C 1 S 0.000000 0.000000 -1.744105 0.000000 2.745577
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 -0.649517 0.000000 0.080831 0.000000
6 C 1 Z 0.000000 0.000000 -0.637717 0.000000 -0.084040
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 -1.034441 0.000000 -0.112829 0.000000
9 C 1 Z 0.000000 0.000000 0.142279 0.000000 -0.407155
10 C 1 XX 0.000000 0.000000 0.557054 0.000000 -0.502574
11 C 1 YY 0.000000 0.000000 0.259839 0.000000 -0.123705
12 C 1 ZZ 0.000000 0.000000 -0.816893 0.000000 0.626279
13 C 1 XY 0.749148 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 0.079763 0.000000 0.142063 0.000000
16 C 2 S 0.000000 0.000000 -0.133295 0.000000 -0.160294
17 C 2 S 0.000000 0.000000 -0.206051 0.000000 -0.312741
18 C 2 S 0.000000 0.000000 2.171615 0.000000 -0.064902
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000000 -0.229702 0.000000 -0.184966 0.000000
21 C 2 Z 0.000000 0.000000 -0.069898 0.000000 -0.385395
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.000000 1.781652 0.000000 0.804578 0.000000
24 C 2 Z 0.000000 0.000000 1.057780 0.000000 -0.157243
25 C 2 XX 0.000000 0.000000 -0.246529 0.000000 -0.120856
26 C 2 YY 0.000000 0.000000 0.291741 0.000000 -0.068386
27 C 2 ZZ 0.000000 0.000000 -0.045213 0.000000 0.189242
28 C 2 XY -0.417627 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 0.000000 -0.938621 0.000000 -0.995901 0.000000
31 C 3 S 0.000000 0.241200 -0.226511 0.381514 -0.028802
32 C 3 S 0.000000 0.399648 -0.566727 0.849808 -0.078220
33 C 3 S 0.000000 -2.267685 -2.410162 0.551419 -0.051104
34 C 3 X -0.040187 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.000000 -0.721568 0.005803 0.178996 0.004633
36 C 3 Z 0.000000 -0.003750 -0.438841 -0.207067 -0.216413
37 C 3 X 0.009929 0.000000 0.000000 0.000000 0.000000
38 C 3 Y 0.000000 0.727407 0.533069 0.388143 -0.242352
39 C 3 Z 0.000000 0.989024 -0.592388 0.696037 -0.220250
40 C 3 XX 0.000000 0.438921 0.324313 -0.301965 0.003770
41 C 3 YY 0.000000 -0.000575 0.120544 0.892239 0.320061
42 C 3 ZZ 0.000000 -0.438346 -0.444856 -0.590274 -0.323831
43 C 3 XY -0.223877 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ -0.443155 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.489183 0.053092 -0.374479 0.268788
46 C 4 S 0.000000 -0.241200 -0.226511 -0.381514 -0.028802
47 C 4 S 0.000000 -0.399648 -0.566727 -0.849808 -0.078220
48 C 4 S 0.000000 2.267685 -2.410162 -0.551419 -0.051104
49 C 4 X 0.040187 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000000 -0.721568 -0.005803 0.178996 -0.004633
51 C 4 Z 0.000000 0.003750 -0.438841 0.207067 -0.216413
52 C 4 X -0.009929 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.000000 0.727407 -0.533069 0.388143 0.242352
54 C 4 Z 0.000000 -0.989024 -0.592388 -0.696037 -0.220250
55 C 4 XX 0.000000 -0.438921 0.324313 0.301965 0.003770
56 C 4 YY 0.000000 0.000575 0.120544 -0.892239 0.320061
57 C 4 ZZ 0.000000 0.438346 -0.444856 0.590274 -0.323831
58 C 4 XY -0.223877 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.443155 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.489183 -0.053092 -0.374479 -0.268788
61 N 5 S 0.000000 -0.113368 -0.327018 0.356442 0.308029
62 N 5 S 0.000000 -0.184899 -0.586531 0.721227 0.600426
63 N 5 S 0.000000 1.217733 2.736704 -1.299151 -1.497649
64 N 5 X -0.024103 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.000000 0.012247 -0.033064 -0.020030 -0.051318
66 N 5 Z 0.000000 -0.237072 -0.176732 -0.248627 -0.100796
67 N 5 X -0.058763 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.000000 -0.929434 -0.444245 0.091870 1.075163
69 N 5 Z 0.000000 0.520084 -1.049544 0.617384 -0.523104
70 N 5 XX 0.000000 -0.359392 -0.516036 0.266225 0.310142
71 N 5 YY 0.000000 0.339757 -0.172795 -0.069135 -0.762547
72 N 5 ZZ 0.000000 0.019635 0.688832 -0.197090 0.452405
73 N 5 XY 0.477864 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ -0.682913 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.140883 0.135282 -0.130057 0.364764
76 N 6 S 0.000000 0.113368 -0.327018 -0.356442 0.308029
77 N 6 S 0.000000 0.184899 -0.586531 -0.721227 0.600426
78 N 6 S 0.000000 -1.217733 2.736704 1.299151 -1.497649
79 N 6 X 0.024103 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.000000 0.012247 0.033064 -0.020030 0.051318
81 N 6 Z 0.000000 0.237072 -0.176732 0.248627 -0.100796
82 N 6 X 0.058763 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.000000 -0.929434 0.444245 0.091870 -1.075163
84 N 6 Z 0.000000 -0.520084 -1.049544 -0.617384 -0.523104
85 N 6 XX 0.000000 0.359392 -0.516036 -0.266225 0.310142
86 N 6 YY 0.000000 -0.339757 -0.172795 0.069135 -0.762547
87 N 6 ZZ 0.000000 -0.019635 0.688832 0.197090 0.452405
88 N 6 XY 0.477864 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.682913 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.000000 -0.140883 -0.135282 -0.130057 -0.364764
91 H 7 S 0.000000 0.000000 1.108266 0.000000 -0.811305
92 H 7 S 0.000000 0.000000 0.438896 0.000000 -0.180582
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.000000 0.110837 0.000000 -0.107222 0.000000
95 H 7 Z 0.000000 0.000000 -1.008420 0.000000 0.591616
96 H 8 S 0.000000 0.000000 -0.035197 0.000000 -0.261892
97 H 8 S 0.000000 0.000000 0.108875 0.000000 -0.157234
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y 0.000000 -0.595048 0.000000 -0.565455 0.000000
100 H 8 Z 0.000000 0.000000 -0.111195 0.000000 -0.215516
101 H 9 S 0.000000 0.732331 0.193213 -0.883025 -0.008061
102 H 9 S 0.000000 0.215622 0.007186 -0.218761 -0.016274
103 H 9 X 0.012522 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.000000 -0.662704 -0.206198 0.532769 -0.035329
105 H 9 Z 0.000000 0.029327 0.006481 -0.586794 -0.202768
106 H 10 S 0.000000 -0.732331 0.193213 0.883025 -0.008061
107 H 10 S 0.000000 -0.215622 0.007186 0.218761 -0.016274
108 H 10 X -0.012522 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.000000 -0.662704 0.206198 0.532769 0.035329
110 H 10 Z 0.000000 -0.029327 0.006481 0.586794 -0.202768
101 102 103 104
3.2130 3.2757 3.3001 3.7717
A A A A
1 C 1 S 0.000000 -0.058137 0.000000 -0.069321
2 C 1 S 0.000000 -0.164836 0.000000 -0.070344
3 C 1 S 0.000000 -0.239288 0.000000 0.152593
4 C 1 X 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.844308 0.000000 -0.087334 0.000000
6 C 1 Z 0.000000 0.558916 0.000000 -0.114131
7 C 1 X 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.948014 0.000000 0.011010 0.000000
9 C 1 Z 0.000000 0.324177 0.000000 -0.217606
10 C 1 XX 0.000000 0.057723 0.000000 -0.192607
11 C 1 YY 0.000000 -1.056464 0.000000 0.828694
12 C 1 ZZ 0.000000 0.998741 0.000000 -0.636087
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ -0.347282 0.000000 0.984391 0.000000
16 C 2 S 0.000000 0.185624 0.000000 -0.135275
17 C 2 S 0.000000 0.462479 0.000000 -0.200782
18 C 2 S 0.000000 1.477930 0.000000 1.864782
19 C 2 X 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.558009 0.000000 -0.212719 0.000000
21 C 2 Z 0.000000 -0.192043 0.000000 -0.494196
22 C 2 X 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.219027 0.000000 0.443090 0.000000
24 C 2 Z 0.000000 0.213897 0.000000 0.188357
25 C 2 XX 0.000000 -0.356651 0.000000 -0.320590
26 C 2 YY 0.000000 -0.640533 0.000000 -1.256663
27 C 2 ZZ 0.000000 0.997184 0.000000 1.577253
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.501241 0.000000 0.216463 0.000000
31 C 3 S -0.019907 -0.024607 0.061997 0.039465
32 C 3 S -0.062936 -0.141348 0.181719 0.068028
33 C 3 S -0.514370 -1.409288 0.439205 -0.933103
34 C 3 X 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.268043 -0.332714 -0.053965 -0.297632
36 C 3 Z -0.242788 -0.060952 0.569383 0.085026
37 C 3 X 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.155506 0.093710 -0.044058 0.267032
39 C 3 Z 0.073293 -0.100081 0.839155 0.230550
40 C 3 XX 0.043445 0.383566 -0.098300 0.086743
41 C 3 YY 0.324164 -0.735571 -0.333084 -0.792331
42 C 3 ZZ -0.367608 0.352005 0.431384 0.705587
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.728421 0.135077 0.410063 1.073912
46 C 4 S 0.019907 -0.024607 -0.061997 0.039465
47 C 4 S 0.062936 -0.141348 -0.181719 0.068028
48 C 4 S 0.514370 -1.409288 -0.439205 -0.933103
49 C 4 X 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.268043 0.332714 -0.053965 0.297632
51 C 4 Z 0.242788 -0.060952 -0.569383 0.085026
52 C 4 X 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.155506 -0.093710 -0.044058 -0.267032
54 C 4 Z -0.073293 -0.100081 -0.839155 0.230550
55 C 4 XX -0.043445 0.383566 0.098300 0.086743
56 C 4 YY -0.324164 -0.735571 0.333084 -0.792331
57 C 4 ZZ 0.367608 0.352005 -0.431384 0.705587
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.728421 -0.135077 0.410063 -1.073912
61 N 5 S 0.133568 -0.085842 0.251558 -0.184768
62 N 5 S 0.252783 -0.127575 0.485384 -0.412994
63 N 5 S -0.878360 1.092654 -1.389344 -0.208123
64 N 5 X 0.000000 0.000000 0.000000 0.000000
65 N 5 Y 0.044574 -0.206506 -0.269252 0.062726
66 N 5 Z -0.120513 0.266670 0.219154 0.078301
67 N 5 X 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.397106 -0.145017 -0.220900 -0.257646
69 N 5 Z -0.694987 -0.057748 0.632432 -0.076565
70 N 5 XX 0.112834 -0.223650 0.219888 0.084877
71 N 5 YY -0.467491 -0.060196 0.609598 0.273395
72 N 5 ZZ 0.354657 0.283847 -0.829485 -0.358271
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.748449 -0.561640 0.288027 0.737148
76 N 6 S -0.133568 -0.085842 -0.251558 -0.184768
77 N 6 S -0.252783 -0.127575 -0.485384 -0.412994
78 N 6 S 0.878360 1.092654 1.389344 -0.208123
79 N 6 X 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.044574 0.206506 -0.269252 -0.062726
81 N 6 Z 0.120513 0.266670 -0.219154 0.078301
82 N 6 X 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.397106 0.145017 -0.220900 0.257646
84 N 6 Z 0.694987 -0.057748 -0.632432 -0.076565
85 N 6 XX -0.112834 -0.223650 -0.219888 0.084877
86 N 6 YY 0.467491 -0.060196 -0.609598 0.273395
87 N 6 ZZ -0.354657 0.283847 0.829485 -0.358271
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.748449 0.561640 0.288027 -0.737148
91 H 7 S 0.000000 -0.796258 0.000000 0.397643
92 H 7 S 0.000000 -0.141760 0.000000 0.076966
93 H 7 X 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.010056 0.000000 -0.551076 0.000000
95 H 7 Z 0.000000 0.532615 0.000000 -0.207730
96 H 8 S 0.000000 -0.934560 0.000000 -1.279184
97 H 8 S 0.000000 -0.122295 0.000000 -0.091091
98 H 8 X 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.174987 0.000000 0.138997 0.000000
100 H 8 Z 0.000000 -0.649848 0.000000 -0.759602
101 H 9 S 0.333329 0.681701 0.380356 0.898528
102 H 9 S 0.099820 0.178219 0.125056 0.048996
103 H 9 X 0.000000 0.000000 0.000000 0.000000
104 H 9 Y -0.325424 -0.315548 -0.239445 -0.472458
105 H 9 Z -0.235591 0.466497 0.036818 0.255996
106 H 10 S -0.333329 0.681701 -0.380356 0.898528
107 H 10 S -0.099820 0.178219 -0.125056 0.048996
108 H 10 X 0.000000 0.000000 0.000000 0.000000
109 H 10 Y -0.325424 0.315548 -0.239445 0.472458
110 H 10 Z 0.235591 0.466497 -0.036818 0.255996
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.76 TOTAL CPU TIME = 4.2 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.59%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00381 1.87157
2 C 1 S 0.68673 0.49515
3 C 1 S 0.33313 0.26566
4 C 1 X 0.47357 0.42971
5 C 1 Y 0.71552 0.63326
6 C 1 Z 0.74395 0.66003
7 C 1 X 0.35218 0.38965
8 C 1 Y 0.08020 0.27474
9 C 1 Z 0.17442 0.32478
10 C 1 XX 0.04301 0.08225
11 C 1 YY 0.02678 0.23167
12 C 1 ZZ 0.02757 0.21057
13 C 1 XY 0.00856 0.05846
14 C 1 XZ 0.04341 0.01296
15 C 1 YZ 0.00000 0.08845
16 C 2 S 2.00450 1.86568
17 C 2 S 0.65310 0.47629
18 C 2 S 0.48866 0.27230
19 C 2 X 0.56906 0.51288
20 C 2 Y 0.75194 0.66346
21 C 2 Z 0.72591 0.64064
22 C 2 X 0.48967 0.48889
23 C 2 Y 0.17618 0.29624
24 C 2 Z 0.24040 0.35755
25 C 2 XX 0.02022 0.08597
26 C 2 YY 0.01218 0.19014
27 C 2 ZZ 0.00965 0.19344
28 C 2 XY 0.00630 0.02356
29 C 2 XZ 0.02425 0.00980
30 C 2 YZ 0.00000 0.05992
31 C 3 S 2.00397 1.86918
32 C 3 S 0.68097 0.49011
33 C 3 S 0.37580 0.26805
34 C 3 X 0.46693 0.41796
35 C 3 Y 0.75871 0.66561
36 C 3 Z 0.73120 0.64844
37 C 3 X 0.36209 0.40026
38 C 3 Y 0.15126 0.33506
39 C 3 Z 0.13838 0.27927
40 C 3 XX 0.03258 0.08363
41 C 3 YY 0.00873 0.18609
42 C 3 ZZ 0.00929 0.19817
43 C 3 XY 0.02113 0.01754
44 C 3 XZ 0.04528 0.04404
45 C 3 YZ 0.00000 0.11204
46 C 4 S 2.00397 1.86918
47 C 4 S 0.68097 0.49011
48 C 4 S 0.37580 0.26805
49 C 4 X 0.46693 0.41796
50 C 4 Y 0.75871 0.66561
51 C 4 Z 0.73120 0.64844
52 C 4 X 0.36209 0.40026
53 C 4 Y 0.15126 0.33506
54 C 4 Z 0.13838 0.27927
55 C 4 XX 0.03258 0.08363
56 C 4 YY 0.00873 0.18609
57 C 4 ZZ 0.00929 0.19817
58 C 4 XY 0.02113 0.01754
59 C 4 XZ 0.04528 0.04404
60 C 4 YZ 0.00000 0.11204
61 N 5 S 2.00375 1.89493
62 N 5 S 0.77258 0.56550
63 N 5 S 0.78315 0.39216
64 N 5 X 0.61668 0.56394
65 N 5 Y 0.89011 0.82599
66 N 5 Z 0.79409 0.72979
67 N 5 X 0.53306 0.54304
68 N 5 Y 0.53652 0.54841
69 N 5 Z 0.38932 0.44575
70 N 5 XX 0.01515 0.14594
71 N 5 YY 0.00803 0.17843
72 N 5 ZZ 0.00671 0.19324
73 N 5 XY 0.00629 0.00858
74 N 5 XZ 0.00982 0.01165
75 N 5 YZ 0.00000 0.02449
76 N 6 S 2.00375 1.89493
77 N 6 S 0.77258 0.56550
78 N 6 S 0.78315 0.39216
79 N 6 X 0.61668 0.56394
80 N 6 Y 0.89011 0.82599
81 N 6 Z 0.79409 0.72979
82 N 6 X 0.53306 0.54304
83 N 6 Y 0.53652 0.54841
84 N 6 Z 0.38932 0.44575
85 N 6 XX 0.01515 0.14594
86 N 6 YY 0.00803 0.17843
87 N 6 ZZ 0.00671 0.19324
88 N 6 XY 0.00629 0.00858
89 N 6 XZ 0.00982 0.01165
90 N 6 YZ 0.00000 0.02449
91 H 7 S 0.76688 0.61618
92 H 7 S 0.14861 0.23672
93 H 7 X 0.00416 0.01361
94 H 7 Y 0.00220 0.00938
95 H 7 Z 0.02380 0.04576
96 H 8 S 0.75706 0.59768
97 H 8 S 0.17660 0.24150
98 H 8 X 0.00615 0.01963
99 H 8 Y 0.00359 0.01529
100 H 8 Z 0.02287 0.04195
101 H 9 S 0.76336 0.60573
102 H 9 S 0.15568 0.23657
103 H 9 X 0.00438 0.01341
104 H 9 Y 0.01979 0.03821
105 H 9 Z 0.00683 0.01712
106 H 10 S 0.76336 0.60573
107 H 10 S 0.15568 0.23657
108 H 10 X 0.00438 0.01341
109 H 10 Y 0.01979 0.03821
110 H 10 Z 0.00683 0.01712
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.4239820
2 -0.0241816 4.9384519
3 -0.1043077 0.5201888 4.4950406
4 -0.1043077 0.5201888 -0.0530701 4.4950406
5 0.5427492 -0.0500699 0.5418414 -0.0245896 6.4668823
6 0.5427492 -0.0500699 -0.0245896 0.5418414 -0.0636046
7 0.4293707 0.0006578 0.0023676 0.0023676 -0.0291741
8 0.0001340 0.4172322 -0.0301690 -0.0301690 0.0041057
9 0.0033300 -0.0501807 0.4345008 0.0045122 -0.0223511
10 0.0033300 -0.0501807 0.0045122 0.4345008 -0.0005459
6 7 8 9 10
6 6.4668823
7 -0.0291741 0.5697411
8 0.0041057 0.0000661 0.6124106
9 -0.0005459 -0.0002893 -0.0057249 0.5869093
10 -0.0223511 -0.0002893 -0.0057249 -0.0001165 0.5869093
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.712848 0.287152 6.028911 -0.028911
2 C 6.172037 -0.172037 6.136755 -0.136755
3 C 5.786315 0.213685 6.015452 -0.015452
4 C 5.786315 0.213685 6.015452 -0.015452
5 N 7.365243 -0.365243 7.071839 -0.071839
6 N 7.365243 -0.365243 7.071839 -0.071839
7 H 0.945644 0.054356 0.921647 0.078353
8 H 0.966266 0.033734 0.916043 0.083957
9 H 0.950044 0.049956 0.911030 0.088970
10 H 0.950044 0.049956 0.911030 0.088970
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.02 2.54 0.15 0.00 0.00 0.00 0.00 5.71
2 C 3.15 2.95 0.07 0.00 0.00 0.00 0.00 6.17
3 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79
4 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79
5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
-------------------------------
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 2.656 0.084 1 5 1.336 1.492 1 6 1.336 1.492
1 7 1.081 0.988 2 3 1.388 1.434 2 4 1.388 1.434
2 8 1.078 0.979 3 5 1.336 1.491 3 6 2.728 0.066
3 9 1.082 0.992 4 5 2.728 0.066 4 6 1.336 1.491
4 10 1.082 0.992
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.044 4.044 -0.000
2 C 3.932 3.932 0.000
3 C 3.981 3.981 -0.000
4 C 3.981 3.981 0.000
5 N 3.073 3.073 0.000
6 N 3.073 3.073 -0.000
7 H 0.996 0.996 0.000
8 H 0.991 0.991 0.000
9 H 0.988 0.988 0.000
10 H 0.988 0.988 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 -2.296721 2.296721
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.3 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.21%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 104
NUMBER OF OCCUPIED MOS = 21
NUMBER OF FROZEN CORE MOS = 6
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 = 6
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 104
TOTAL NUMBER OF MOLECULAR ORBITALS = 104
TOTAL NUMBER OF ATOMIC ORBITALS = 110
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 = -322.0598532835
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 65932622
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 33026672 WORDS,
DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 2.81 SECONDS.
PASS # 2 TOOK 3.54 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 96.24%
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 39483303 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
3056615 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
2174 [IJ|KL] TYPE, 41037 [AJ|KL] TYPE,
112082 [AB|IJ] TYPE, 205593 [IA|BJ] TYPE,
1129791 [AB|CI] TYPE, 1565938 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 1.70 TOTAL CPU TIME = 12.4 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 96.74%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.8268088729 CONV.: 1.5938E-02
ITER: 2 CCSD CORR. ENERGY: -0.8468399690 CONV.: -8.7607E-03
ITER: 3 CCSD CORR. ENERGY: -0.8480218272 CONV.: -2.7018E-03
ITER: 4 CCSD CORR. ENERGY: -0.8500192580 CONV.: 2.1126E-02
ITER: 5 CCSD CORR. ENERGY: -0.8500888317 CONV.: 2.0939E-02
ITER: 6 CCSD CORR. ENERGY: -0.8508866629 CONV.: 1.9217E-02
ITER: 7 CCSD CORR. ENERGY: -0.8553854932 CONV.: 7.1112E-03
ITER: 8 CCSD CORR. ENERGY: -0.8579494507 CONV.: 6.6562E-04
ITER: 9 CCSD CORR. ENERGY: -0.8579419195 CONV.: -1.7397E-04
ITER: 10 CCSD CORR. ENERGY: -0.8579744090 CONV.: -3.5022E-05
ITER: 11 CCSD CORR. ENERGY: -0.8579719255 CONV.: -1.7620E-05
ITER: 12 CCSD CORR. ENERGY: -0.8579761853 CONV.: 7.7073E-06
ITER: 13 CCSD CORR. ENERGY: -0.8579759519 CONV.: -1.4665E-06
ITER: 14 CCSD CORR. ENERGY: -0.8579761294 CONV.: -6.6263E-07
ITER: 15 CCSD CORR. ENERGY: -0.8579762138 CONV.: -5.6875E-07
ITER: 16 CCSD CORR. ENERGY: -0.8579762564 CONV.: 1.5801E-07
ITER: 17 CCSD CORR. ENERGY: -0.8579762731 CONV.: -2.9329E-08
ITER: 18 CCSD CORR. ENERGY: -0.8579762745 CONV.: -2.9329E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.8300574836
CCSD CORRELATION ENERGY: -0.8579762745
T1 DIAGNOSTIC = 0.01428735
NORM OF THE T1 VECTOR= 0.07825503
NORM OF THE T2 VECTOR= 0.51211341
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS 0.035538 FOR I= 19 -> A= 22
T1 AMPLITUDE IS -0.034309 FOR I= 21 -> A= 23
T1 AMPLITUDE IS 0.021662 FOR I= 21 -> A= 38
T1 AMPLITUDE IS -0.019550 FOR I= 19 -> A= 40
T1 AMPLITUDE IS -0.015870 FOR I= 19 -> A= 53
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.084560 FOR I,J= 21 21 -> A,B= 23 23
T2 AMPLITUDE IS -0.084217 FOR I,J= 19 19 -> A,B= 22 22
T2 AMPLITUDE IS 0.052884 FOR I,J= 19 21 -> A,B= 23 22
T2 AMPLITUDE IS -0.041036 FOR I,J= 21 21 -> A,B= 22 22
T2 AMPLITUDE IS -0.040255 FOR I,J= 17 19 -> A,B= 22 28
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 = 66.65 TOTAL CPU TIME = 79.1 ( 1.3 MIN)
TOTAL WALL CLOCK TIME= 79.8 SECONDS, CPU UTILIZATION IS 99.06%
SUMMARY OF RESULTS
REFERENCE ENERGY: -262.7136528014
MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836
CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745
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 10699862 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS.
MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
ITR CONVERG.
1 0.033362936
2 0.006319100
3 0.002532490
4 0.000845062
5 0.000362419
6 0.000180170
7 0.000064629
8 0.000012593
9 0.000004621
10 0.000002404
11 0.000000702
12 0.000000236
13 0.000000095
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0790181901 FOR I,J -> A,B = 13 13 16 16
LA2= -0.0797894525 FOR I,J -> A,B = 15 15 17 17
MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.841072683
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9816 1.9785 1.9761 1.9687 1.9684 1.9670 1.9586 1.9612 1.9608 1.9599
1.9467 1.9544 1.9193 1.9535 1.9165 0.0724 0.0671 0.0230 0.0200 0.0198
0.0174 0.0399 0.0273 0.0291 0.0102 0.0318 0.0254 0.0238 0.0086 0.0073
0.0075 0.0082 0.0072 0.0073 0.0120 0.0132 0.0035 0.0184 0.0001 0.0002
0.0014 0.0006 0.0067 0.0064 0.0028 0.0070 0.0049 0.0051 0.0031 0.0080
0.0031 0.0055 0.0034 0.0045 0.0062 0.0002 0.0002 0.0057 0.0010 0.0024
0.0018 0.0100 0.0032 0.0005 0.0024 0.0003 0.0029 0.0009 0.0011 0.0011
0.0016 0.0007 0.0007 0.0002 0.0014 0.0013 0.0021 0.0008 0.0005 0.0006
0.0001 0.0001 0.0033 0.0016 0.0007 0.0006 0.0010 0.0012 0.0001 0.0009
0.0004 0.0011 0.0004 0.0020 0.0012 0.0004 0.0002 0.0003
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 29.37 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.63 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 0.000000 0.000299 1.001923 0.000418 0.000000
2 C 1 S 0.000000 0.000323 0.003922 0.000037 0.000000
3 C 1 S 0.000000 0.003421 -0.002683 0.001935 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.000034 0.000000 0.000000 0.000000 0.000021
6 C 1 Z 0.000000 -0.000003 -0.000547 -0.000084 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.001473 0.000000 0.000000 0.000000 -0.001016
9 C 1 Z 0.000000 -0.001981 -0.000766 -0.002514 0.000000
10 C 1 XX 0.000000 0.000289 -0.000906 -0.000211 0.000000
11 C 1 YY 0.000000 -0.000724 0.000692 0.000112 0.000000
12 C 1 ZZ 0.000000 0.000435 0.000214 0.000099 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 0.000586 0.000000 0.000000 0.000000 -0.000191
16 C 2 S 0.000000 0.000079 0.000124 0.017140 0.000000
17 C 2 S 0.000000 0.000117 0.000487 -0.000145 0.000000
18 C 2 S 0.000000 -0.003411 -0.006645 0.000311 0.000000
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y -0.000170 0.000000 0.000000 0.000000 -0.000176
21 C 2 Z 0.000000 -0.000107 -0.000005 0.000011 0.000000
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.001156 0.000000 0.000000 0.000000 0.003539
24 C 2 Z 0.000000 -0.002736 -0.003805 -0.001095 0.000000
25 C 2 XX 0.000000 -0.000042 0.000171 0.000578 0.000000
26 C 2 YY 0.000000 0.000219 -0.000151 -0.000245 0.000000
27 C 2 ZZ 0.000000 -0.000177 -0.000020 -0.000332 0.000000
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 -0.000210 0.000000 0.000000 0.000000 -0.000062
31 C 3 S 0.000116 0.000082 -0.000378 0.708387 0.708552
32 C 3 S 0.000104 0.000044 -0.000075 0.002884 0.002941
33 C 3 S 0.000972 0.004021 0.004452 -0.002328 -0.005381
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000011 0.000029 -0.000041 -0.000030 0.000082
36 C 3 Z -0.000057 -0.000010 0.000123 0.000354 0.000351
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.000567 -0.001599 -0.003196 -0.000217 0.001381
39 C 3 Z 0.001719 0.001375 0.000834 0.000999 0.002400
40 C 3 XX 0.000139 0.000080 -0.000207 -0.000677 -0.000502
41 C 3 YY 0.000287 0.000395 -0.000006 0.000354 0.000150
42 C 3 ZZ -0.000426 -0.000475 0.000213 0.000323 0.000352
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 -0.000031 -0.000149 -0.000051 0.000001 -0.000001
46 C 4 S -0.000116 0.000082 -0.000378 0.708387 -0.708552
47 C 4 S -0.000104 0.000044 -0.000075 0.002884 -0.002941
48 C 4 S -0.000972 0.004021 0.004452 -0.002328 0.005381
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000011 -0.000029 0.000041 0.000030 0.000082
51 C 4 Z 0.000057 -0.000010 0.000123 0.000354 -0.000351
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000567 0.001599 0.003196 0.000217 0.001381
54 C 4 Z -0.001719 0.001375 0.000834 0.000999 -0.002400
55 C 4 XX -0.000139 0.000080 -0.000207 -0.000677 0.000502
56 C 4 YY -0.000287 0.000395 -0.000006 0.000354 -0.000150
57 C 4 ZZ 0.000426 -0.000475 0.000213 0.000323 -0.000352
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 -0.000031 0.000149 0.000051 -0.000001 -0.000001
61 N 5 S 0.708401 0.708491 0.000075 0.000130 -0.000053
62 N 5 S 0.002200 0.002343 0.000667 0.000601 0.000288
63 N 5 S -0.006042 -0.007230 -0.003287 -0.003040 -0.001028
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 N 5 Y -0.001369 -0.001264 -0.000126 0.000027 0.000057
66 N 5 Z -0.000821 -0.000844 0.000046 -0.000098 -0.000133
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 N 5 Y 0.001313 0.001964 0.001862 0.000823 -0.000446
69 N 5 Z 0.000744 0.001583 0.000454 0.001187 0.001497
70 N 5 XX -0.000185 -0.000243 0.000365 0.000262 0.000241
71 N 5 YY 0.000143 -0.000008 -0.000168 -0.000061 -0.000020
72 N 5 ZZ 0.000042 0.000251 -0.000197 -0.000201 -0.000221
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ -0.000026 -0.000187 0.000122 0.000047 0.000024
76 N 6 S -0.708401 0.708491 0.000075 0.000130 0.000053
77 N 6 S -0.002200 0.002343 0.000667 0.000601 -0.000288
78 N 6 S 0.006042 -0.007230 -0.003287 -0.003040 0.001028
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y -0.001369 0.001264 0.000126 -0.000027 0.000057
81 N 6 Z 0.000821 -0.000844 0.000046 -0.000098 0.000133
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.001313 -0.001964 -0.001862 -0.000823 -0.000446
84 N 6 Z -0.000744 0.001583 0.000454 0.001187 -0.001497
85 N 6 XX 0.000185 -0.000243 0.000365 0.000262 -0.000241
86 N 6 YY -0.000143 -0.000008 -0.000168 -0.000061 0.000020
87 N 6 ZZ -0.000042 0.000251 -0.000197 -0.000201 0.000221
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ -0.000026 0.000187 -0.000122 -0.000047 0.000024
91 H 7 S 0.000000 -0.000237 -0.000358 0.000241 0.000000
92 H 7 S 0.000000 0.000399 0.001188 0.000785 0.000000
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.000272 0.000000 0.000000 0.000000 0.000055
95 H 7 Z 0.000000 0.000178 0.000398 0.000085 0.000000
96 H 8 S 0.000000 -0.000107 -0.000096 0.000041 0.000000
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104 H 9 Y -0.000024 0.000082 0.000117 0.000313 0.000217
105 H 9 Z -0.000175 -0.000167 0.000012 -0.000268 -0.000290
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107 H 10 S -0.000389 0.000401 0.000855 0.000944 -0.000755
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6 7 8 9 10
2.0000 1.9816 1.9785 1.9761 1.9687
A A A A A
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5 C 1 Y 0.000000 0.000000 -0.139478 -0.000000 0.145694
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7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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25 C 2 XX -0.000591 -0.006473 0.000000 -0.010146 -0.000000
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31 C 3 S -0.012648 -0.009237 0.011110 -0.008240 0.006956
32 C 3 S -0.000354 0.152406 -0.146319 0.153201 -0.235635
33 C 3 S 0.003441 0.043903 -0.066412 0.088672 -0.163895
34 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.000000
35 C 3 Y 0.000041 -0.030912 -0.030247 -0.071369 -0.047163
36 C 3 Z 0.000073 0.040241 -0.058865 -0.081148 0.092275
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
38 C 3 Y -0.001821 0.009192 0.000113 -0.031311 0.005430
39 C 3 Z -0.000071 -0.003786 -0.023526 -0.031004 0.047238
40 C 3 XX 0.000327 -0.007725 0.007724 -0.005924 0.003078
41 C 3 YY -0.000291 -0.003727 0.010155 0.013140 -0.006005
42 C 3 ZZ -0.000036 0.011452 -0.017879 -0.007215 0.002927
43 C 3 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
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46 C 4 S -0.012648 -0.009237 -0.011110 -0.008240 -0.006956
47 C 4 S -0.000354 0.152406 0.146319 0.153201 0.235635
48 C 4 S 0.003441 0.043903 0.066412 0.088672 0.163895
49 C 4 X 0.000000 0.000000 -0.000000 0.000000 0.000000
50 C 4 Y -0.000041 0.030912 -0.030247 0.071369 -0.047163
51 C 4 Z 0.000073 0.040241 0.058865 -0.081148 -0.092275
52 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
53 C 4 Y 0.001821 -0.009192 0.000113 0.031311 0.005430
54 C 4 Z -0.000071 -0.003786 0.023526 -0.031004 -0.047238
55 C 4 XX 0.000327 -0.007725 -0.007724 -0.005924 -0.003078
56 C 4 YY -0.000291 -0.003727 -0.010155 0.013140 0.006005
57 C 4 ZZ -0.000036 0.011452 0.017879 -0.007215 -0.002927
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60 C 4 YZ 0.000035 -0.002383 -0.002975 -0.007638 -0.000008
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62 N 5 S 0.000116 0.230916 -0.284500 -0.122719 0.137433
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64 N 5 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
65 N 5 Y -0.000010 -0.041477 -0.037895 0.002517 0.006509
66 N 5 Z -0.000002 -0.014113 0.008146 -0.080384 0.122169
67 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.000000
68 N 5 Y 0.000400 -0.006087 -0.055448 -0.015052 0.033424
69 N 5 Z 0.000168 0.001438 -0.015686 -0.047128 0.069076
70 N 5 XX -0.000042 -0.007305 0.003993 -0.000051 0.003059
71 N 5 YY 0.000006 0.003452 0.004578 -0.005406 0.004135
72 N 5 ZZ 0.000036 0.003853 -0.008571 0.005457 -0.007194
73 N 5 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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77 N 6 S 0.000116 0.230916 0.284500 -0.122719 -0.137433
78 N 6 S -0.000961 0.215742 0.238435 -0.105632 -0.135831
79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
80 N 6 Y 0.000010 0.041477 -0.037895 -0.002517 0.006509
81 N 6 Z -0.000002 -0.014113 -0.008146 -0.080384 -0.122169
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83 N 6 Y -0.000400 0.006087 -0.055448 0.015052 0.033424
84 N 6 Z 0.000168 0.001438 0.015686 -0.047128 -0.069076
85 N 6 XX -0.000042 -0.007305 -0.003993 -0.000051 -0.003059
86 N 6 YY 0.000006 0.003452 -0.004578 -0.005406 -0.004135
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11 12 13 14 15
1.9684 1.9670 1.9612 1.9608 1.9599
A A A A A
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9 C 1 Z -0.004911 0.068255 -0.085165 0.000000 0.073619
10 C 1 XX -0.006098 0.007057 -0.005040 0.000000 0.002725
11 C 1 YY -0.004888 0.010366 0.024858 -0.000000 -0.000563
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21 C 2 Z -0.031159 -0.164552 -0.288086 0.000000 0.213875
22 C 2 X 0.000000 0.000000 -0.000000 0.000000 0.000000
23 C 2 Y -0.000000 0.000000 -0.000000 0.029414 0.000000
24 C 2 Z 0.045347 -0.065751 -0.092336 0.000000 0.061222
25 C 2 XX -0.003194 0.001366 0.002939 -0.000000 0.000667
26 C 2 YY -0.002714 0.003460 -0.020583 0.000000 -0.008134
27 C 2 ZZ 0.005908 -0.004826 0.017645 -0.000000 0.007466
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
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31 C 3 S 0.005040 -0.001377 0.000069 -0.001428 0.001946
32 C 3 S -0.101360 -0.004730 -0.136755 -0.086816 -0.010174
33 C 3 S -0.123273 0.037794 -0.110915 -0.091786 0.007107
34 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.000000
35 C 3 Y -0.153097 0.123297 -0.013458 0.248626 -0.215608
36 C 3 Z -0.061914 -0.114007 0.065220 -0.127783 0.067441
37 C 3 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
38 C 3 Y -0.002482 0.039918 0.002171 0.106078 -0.060851
39 C 3 Z -0.027741 -0.015356 0.022873 0.015791 0.075783
40 C 3 XX 0.002046 0.004472 -0.002817 0.003787 -0.002408
41 C 3 YY 0.008292 -0.002811 -0.018451 0.010893 0.001818
42 C 3 ZZ -0.010338 -0.001661 0.021268 -0.014680 0.000590
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 -0.001360 0.018636 0.012605 0.004951 0.026595
46 C 4 S 0.005040 -0.001377 0.000069 0.001428 0.001946
47 C 4 S -0.101360 -0.004730 -0.136755 0.086816 -0.010174
48 C 4 S -0.123273 0.037794 -0.110915 0.091786 0.007107
49 C 4 X 0.000000 0.000000 -0.000000 0.000000 0.000000
50 C 4 Y 0.153097 -0.123297 0.013458 0.248626 0.215608
51 C 4 Z -0.061914 -0.114007 0.065220 0.127783 0.067441
52 C 4 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
53 C 4 Y 0.002482 -0.039918 -0.002171 0.106078 0.060851
54 C 4 Z -0.027741 -0.015356 0.022873 -0.015791 0.075783
55 C 4 XX 0.002046 0.004472 -0.002817 -0.003787 -0.002408
56 C 4 YY 0.008292 -0.002811 -0.018451 -0.010893 0.001818
57 C 4 ZZ -0.010338 -0.001661 0.021268 0.014680 0.000590
58 C 4 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
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60 C 4 YZ 0.001360 -0.018636 -0.012605 0.004951 -0.026595
61 N 5 S -0.001111 0.002034 0.001495 0.004965 0.002315
62 N 5 S -0.104410 0.006013 0.136082 -0.007675 0.061054
63 N 5 S -0.115830 0.044092 0.159593 -0.005206 0.087240
64 N 5 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
65 N 5 Y -0.163019 0.180557 0.037131 0.233966 0.219343
66 N 5 Z 0.075584 0.128589 0.040869 0.184348 0.003364
67 N 5 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
68 N 5 Y -0.091646 0.111331 0.048922 0.169193 0.133604
69 N 5 Z -0.001737 0.082403 0.037492 0.105349 0.059939
70 N 5 XX -0.003723 0.007561 0.005527 0.009097 0.007362
71 N 5 YY 0.012909 -0.009982 0.002927 -0.003755 -0.017281
72 N 5 ZZ -0.009186 0.002421 -0.008454 -0.005342 0.009918
73 N 5 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
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76 N 6 S -0.001111 0.002034 0.001495 -0.004965 0.002315
77 N 6 S -0.104410 0.006013 0.136082 0.007675 0.061054
78 N 6 S -0.115830 0.044092 0.159593 0.005206 0.087240
79 N 6 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
80 N 6 Y 0.163019 -0.180557 -0.037131 0.233966 -0.219343
81 N 6 Z 0.075584 0.128589 0.040869 -0.184348 0.003364
82 N 6 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
83 N 6 Y 0.091646 -0.111331 -0.048922 0.169193 -0.133604
84 N 6 Z -0.001737 0.082403 0.037492 -0.105349 0.059939
85 N 6 XX -0.003723 0.007561 0.005527 -0.009097 0.007362
86 N 6 YY 0.012909 -0.009982 0.002927 0.003755 -0.017281
87 N 6 ZZ -0.009186 0.002421 -0.008454 0.005342 0.009918
88 N 6 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000
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90 N 6 YZ 0.000097 0.013013 -0.002964 -0.017007 -0.003882
91 H 7 S 0.180987 0.200083 -0.223219 0.000000 0.075124
92 H 7 S 0.048959 0.051079 -0.058513 0.000000 0.043944
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94 H 7 Y 0.000000 -0.000000 -0.000000 -0.005665 -0.000000
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104 H 9 Y 0.010026 -0.010162 0.008675 -0.009680 0.008303
105 H 9 Z -0.006281 0.002799 -0.001378 0.001615 -0.007416
106 H 10 S -0.129260 0.100139 -0.123827 -0.170074 -0.202538
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16 17 18 19 20
1.9586 1.9544 1.9535 1.9467 1.9193
A A A A A
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30 C 2 YZ 0.006359 0.000000 0.017508 0.000000 0.000000
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32 C 3 S -0.001110 -0.043614 0.020661 0.000000 -0.000000
33 C 3 S -0.013314 0.014586 -0.018523 -0.000000 -0.000000
34 C 3 X 0.000000 0.000000 0.000000 0.221964 0.267927
35 C 3 Y -0.099527 -0.046547 -0.208336 0.000000 0.000000
36 C 3 Z -0.262066 -0.260993 -0.065372 0.000000 0.000000
37 C 3 X -0.000000 -0.000000 -0.000000 0.121572 0.184318
38 C 3 Y -0.017458 -0.019458 -0.061143 -0.000000 0.000000
39 C 3 Z -0.069825 -0.054946 0.070829 -0.000000 -0.000000
40 C 3 XX 0.003249 0.001875 0.000251 -0.000000 0.000000
41 C 3 YY 0.008197 0.020031 -0.007714 0.000000 0.000000
42 C 3 ZZ -0.011446 -0.021906 0.007463 -0.000000 -0.000000
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44 C 3 XZ -0.000000 -0.000000 0.000000 0.012198 0.023419
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46 C 4 S 0.000517 -0.003416 0.000959 -0.000000 -0.000000
47 C 4 S 0.001110 -0.043614 -0.020661 0.000000 -0.000000
48 C 4 S 0.013314 0.014586 0.018523 -0.000000 -0.000000
49 C 4 X 0.000000 0.000000 -0.000000 0.221964 -0.267927
50 C 4 Y -0.099527 0.046547 -0.208336 -0.000000 -0.000000
51 C 4 Z 0.262066 -0.260993 0.065372 0.000000 0.000000
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53 C 4 Y -0.017458 0.019458 -0.061143 0.000000 -0.000000
54 C 4 Z 0.069825 -0.054946 -0.070829 -0.000000 -0.000000
55 C 4 XX -0.003249 0.001875 -0.000251 -0.000000 0.000000
56 C 4 YY -0.008197 0.020031 0.007714 0.000000 -0.000000
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0.0014 0.0013 0.0012 0.0012 0.0011
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55 C 4 XX 0.291815 0.075243 0.513201 0.267786 0.439596
56 C 4 YY -0.173950 -0.095045 -0.014107 0.026682 -0.286106
57 C 4 ZZ -0.117866 0.019802 -0.499094 -0.294469 -0.153489
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 -0.015026 -0.094918 0.227062 0.139465 -0.299793
61 N 5 S -0.331324 0.511925 0.209962 -0.138977 0.177124
62 N 5 S -0.625468 0.931587 0.373595 -0.257440 0.320805
63 N 5 S 2.962005 -4.649341 -2.149163 1.343426 -1.376351
64 N 5 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
65 N 5 Y -0.095854 0.042886 0.034872 0.057071 0.031758
66 N 5 Z 0.064090 -0.092306 -0.069375 -0.094807 -0.020962
67 N 5 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
68 N 5 Y 0.997135 2.325962 -0.533743 0.255094 -0.093882
69 N 5 Z -2.196934 -0.119190 3.039375 -1.362637 0.903284
70 N 5 XX -0.013495 0.226653 0.126421 0.004104 0.142378
71 N 5 YY -0.178473 -0.279285 0.186519 -0.180727 0.009780
72 N 5 ZZ 0.191968 0.052632 -0.312940 0.176623 -0.152158
73 N 5 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
74 N 5 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
75 N 5 YZ 0.013619 0.185686 -0.109862 0.160346 -0.005553
76 N 6 S -0.331324 0.511925 -0.209962 -0.138977 -0.177124
77 N 6 S -0.625468 0.931587 -0.373595 -0.257440 -0.320805
78 N 6 S 2.962005 -4.649341 2.149163 1.343426 1.376351
79 N 6 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
80 N 6 Y 0.095854 -0.042886 0.034872 -0.057071 0.031758
81 N 6 Z 0.064090 -0.092306 0.069375 -0.094807 0.020962
82 N 6 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
83 N 6 Y -0.997135 -2.325962 -0.533743 -0.255094 -0.093882
84 N 6 Z -2.196934 -0.119190 -3.039375 -1.362637 -0.903284
85 N 6 XX -0.013495 0.226653 -0.126421 0.004104 -0.142378
86 N 6 YY -0.178473 -0.279285 -0.186519 -0.180727 -0.009780
87 N 6 ZZ 0.191968 0.052632 0.312940 0.176623 0.152158
88 N 6 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
90 N 6 YZ -0.013619 -0.185686 -0.109862 -0.160346 -0.005553
91 H 7 S -0.314087 0.140240 -0.000000 0.067315 0.000000
92 H 7 S -0.564868 1.981902 -0.000000 0.808571 0.000000
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.000000 0.000000 0.211072 -0.000000 -0.062301
95 H 7 Z 0.115059 -0.218588 0.000000 -0.085763 -0.000000
96 H 8 S 0.698923 0.014232 0.000000 -0.328437 -0.000000
97 H 8 S 2.165546 0.082194 0.000000 0.230074 -0.000000
98 H 8 X -0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.000000 0.000000 0.335578 0.000000 0.247842
100 H 8 Z 0.285665 0.178011 0.000000 -0.814879 -0.000000
101 H 9 S 0.186324 0.106300 0.083847 -0.260555 -0.732991
102 H 9 S -0.157296 0.237916 1.362034 -2.198716 -1.979087
103 H 9 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
104 H 9 Y -0.043114 -0.131706 -0.303609 0.323990 0.741248
105 H 9 Z 0.536832 0.027017 -0.057533 -0.218747 -0.443046
106 H 10 S 0.186324 0.106300 -0.083847 -0.260555 0.732991
107 H 10 S -0.157296 0.237916 -1.362034 -2.198716 1.979087
108 H 10 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
109 H 10 Y 0.043114 0.131706 -0.303609 -0.323990 0.741248
110 H 10 Z 0.536832 0.027017 0.057533 -0.218747 0.443046
101 102 103 104
0.0001 0.0001 0.0001 0.0001
A A A A
1 C 1 S -0.205006 -0.107023 0.000000 -0.130618
2 C 1 S -0.383142 -0.091677 0.000000 -0.305661
3 C 1 S -0.330169 4.710488 -0.000000 -2.722146
4 C 1 X -0.000000 0.000000 -0.000000 -0.000000
5 C 1 Y 0.000000 -0.000000 -0.319435 -0.000000
6 C 1 Z 0.121794 0.306131 -0.000000 -0.004629
7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000
8 C 1 Y 0.000000 -0.000000 -3.052391 0.000000
9 C 1 Z -0.027821 1.040983 -0.000000 -0.188756
10 C 1 XX 0.002989 -0.626754 0.000000 0.272882
11 C 1 YY -0.097262 -0.005021 -0.000000 0.056213
12 C 1 ZZ 0.094272 0.631775 -0.000000 -0.329095
13 C 1 XY -0.000000 -0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 -0.000000 -0.000000
15 C 1 YZ -0.000000 0.000000 0.043134 0.000000
16 C 2 S -0.637750 -0.147388 0.000000 -0.478930
17 C 2 S -1.150776 -0.211112 0.000000 -0.781933
18 C 2 S 10.078156 3.002870 -0.000000 8.991369
19 C 2 X 0.000000 -0.000000 0.000000 -0.000000
20 C 2 Y -0.000000 -0.000000 -0.018276 0.000000
21 C 2 Z 0.254149 -0.182989 0.000000 -0.199065
22 C 2 X -0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.000000 0.000000 7.600127 0.000000
24 C 2 Z 7.314943 -0.047850 0.000000 3.310947
25 C 2 XX -0.370346 -0.372285 0.000000 -0.637510
26 C 2 YY 0.631889 -0.142566 0.000000 0.006632
27 C 2 ZZ -0.261544 0.514851 -0.000000 0.630878
28 C 2 XY 0.000000 0.000000 0.000000 -0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 -0.000000
30 C 2 YZ 0.000000 -0.000000 -0.005397 0.000000
31 C 3 S 0.184332 0.100961 0.450928 0.177423
32 C 3 S 0.302925 0.160207 0.839861 0.224059
33 C 3 S -5.841677 -1.698590 -4.586475 -6.965887
34 C 3 X -0.000000 0.000000 -0.000000 0.000000
35 C 3 Y 0.135197 -0.096949 0.101672 -0.101612
36 C 3 Z 0.194582 0.140827 0.006709 0.053336
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000
38 C 3 Y 4.738287 -0.015049 3.250541 2.019127
39 C 3 Z 0.297568 0.665515 4.403987 -0.132793
40 C 3 XX 0.192337 0.210882 0.136498 0.536348
41 C 3 YY -0.151212 -0.329362 0.047046 -0.490850
42 C 3 ZZ -0.041125 0.118479 -0.183544 -0.045498
43 C 3 XY 0.000000 0.000000 0.000000 -0.000000
44 C 3 XZ -0.000000 -0.000000 -0.000000 0.000000
45 C 3 YZ -0.143951 0.170303 -0.052386 0.294775
46 C 4 S 0.184332 0.100961 -0.450928 0.177423
47 C 4 S 0.302925 0.160207 -0.839861 0.224059
48 C 4 S -5.841677 -1.698590 4.586475 -6.965887
49 C 4 X -0.000000 -0.000000 -0.000000 0.000000
50 C 4 Y -0.135197 0.096949 0.101672 0.101612
51 C 4 Z 0.194582 0.140827 -0.006709 0.053336
52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000
53 C 4 Y -4.738287 0.015049 3.250541 -2.019127
54 C 4 Z 0.297568 0.665515 -4.403987 -0.132793
55 C 4 XX 0.192337 0.210882 -0.136498 0.536348
56 C 4 YY -0.151212 -0.329362 -0.047046 -0.490850
57 C 4 ZZ -0.041125 0.118479 0.183544 -0.045498
58 C 4 XY 0.000000 -0.000000 -0.000000 0.000000
59 C 4 XZ -0.000000 -0.000000 -0.000000 0.000000
60 C 4 YZ 0.143951 -0.170303 -0.052386 -0.294775
61 N 5 S -0.038177 0.178709 0.010395 -0.355646
62 N 5 S -0.059284 0.322705 0.027948 -0.643519
63 N 5 S 0.993642 -1.543572 -0.002601 3.219163
64 N 5 X -0.000000 -0.000000 -0.000000 -0.000000
65 N 5 Y 0.079576 0.000540 0.156199 0.031353
66 N 5 Z -0.087381 0.024101 -0.231413 -0.015196
67 N 5 X 0.000000 0.000000 0.000000 0.000000
68 N 5 Y -0.955081 0.692212 -1.720326 -1.014566
69 N 5 Z 0.036141 -0.372996 1.980909 -0.828253
70 N 5 XX 0.032971 0.120603 -0.057411 -0.138625
71 N 5 YY -0.006139 -0.089332 0.070860 0.047062
72 N 5 ZZ -0.026832 -0.031272 -0.013449 0.091563
73 N 5 XY -0.000000 -0.000000 -0.000000 0.000000
74 N 5 XZ 0.000000 -0.000000 -0.000000 -0.000000
75 N 5 YZ 0.009081 0.110152 0.000020 0.051635
76 N 6 S -0.038177 0.178709 -0.010395 -0.355646
77 N 6 S -0.059284 0.322705 -0.027948 -0.643519
78 N 6 S 0.993642 -1.543572 0.002601 3.219163
79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000
80 N 6 Y -0.079576 -0.000540 0.156199 -0.031353
81 N 6 Z -0.087381 0.024101 0.231413 -0.015196
82 N 6 X -0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.955081 -0.692212 -1.720326 1.014566
84 N 6 Z 0.036141 -0.372996 -1.980909 -0.828253
85 N 6 XX 0.032971 0.120603 0.057411 -0.138625
86 N 6 YY -0.006139 -0.089332 -0.070860 0.047062
87 N 6 ZZ -0.026832 -0.031272 0.013449 0.091563
88 N 6 XY -0.000000 0.000000 0.000000 -0.000000
89 N 6 XZ -0.000000 -0.000000 -0.000000 0.000000
90 N 6 YZ -0.009081 -0.110152 0.000020 -0.051635
91 H 7 S 0.008948 -0.864463 0.000000 0.376956
92 H 7 S -0.115818 -2.415117 0.000000 1.241516
93 H 7 X -0.000000 -0.000000 0.000000 0.000000
94 H 7 Y -0.000000 0.000000 0.307247 -0.000000
95 H 7 Z 0.106358 1.116011 -0.000000 -0.570687
96 H 8 S 0.463543 -0.579881 0.000000 -0.531066
97 H 8 S 3.636192 -0.734974 0.000000 -0.040862
98 H 8 X 0.000000 0.000000 0.000000 -0.000000
99 H 8 Y 0.000000 -0.000000 -0.675617 -0.000000
100 H 8 Z 0.694630 -0.534584 0.000000 -0.646882
101 H 9 S -0.143819 0.402634 0.148811 0.561238
102 H 9 S -1.353454 0.660754 -0.548233 0.844570
103 H 9 X -0.000000 -0.000000 -0.000000 0.000000
104 H 9 Y -0.186485 -0.358942 -0.015503 -0.714885
105 H 9 Z -0.280966 0.102028 -0.478876 0.287145
106 H 10 S -0.143819 0.402634 -0.148811 0.561238
107 H 10 S -1.353454 0.660754 0.548233 0.844570
108 H 10 X -0.000000 -0.000000 -0.000000 0.000000
109 H 10 Y 0.186485 0.358942 -0.015503 0.714885
110 H 10 Z -0.280966 0.102028 0.478876 0.287145
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 45.65 TOTAL CPU TIME = 124.8 ( 2.1 MIN)
TOTAL WALL CLOCK TIME= 125.9 SECONDS, CPU UTILIZATION IS 99.07%
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= 21108062
MEMORY REQUIRED FOR XINTRIPL= 20829182
MEMORY REQUIRED FOR XINTRIH= 13091507
MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1
MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1
LAMBDA CORRECTION FOR ROOT NO. 0
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
GROUND STATE CCSD TOTAL ENERGY= -263.5716290759
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 -0.032821, TOTAL E= -263.6044505288
GROUND STATE CR-CC(2,3),B CORRECTION -0.030947, TOTAL E= -263.6025762207
GROUND STATE CR-CC(2,3),C CORRECTION -0.037548, TOTAL E= -263.6091770953
GROUND STATE CR-CC(2,3),D CORRECTION -0.037512, TOTAL E= -263.6091410336
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 -0.022538, TOTAL E= -263.5941665958
GROUND STATE CR-CCSD(T)IB CORRECTION -0.021180, TOTAL E= -263.5928090564
GROUND STATE CR-CCSD(T)IC CORRECTION -0.025945, TOTAL E= -263.5975736977
GROUND STATE CR-CCSD(T)ID CORRECTION -0.025918, TOTAL E= -263.5975469079
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5954000093
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022410, TOTAL E= -263.5940389651
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5988158929
GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5987890337
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: -263.5716290759 CORR.E= -0.8579762745
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.6044505288 CORR.E= -0.8907977274
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6091410336 CORR.E= -0.8954882322
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 142.8
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 142.75 TOTAL CPU TIME = 267.5 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.53%
--------------------------------------
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 2.00380 1.87175
2 C 1 S 0.69405 0.49928
3 C 1 S 0.34097 0.26564
4 C 1 X 0.53404 0.48407
5 C 1 Y 0.71077 0.62637
6 C 1 Z 0.74404 0.65657
7 C 1 X 0.35536 0.38487
8 C 1 Y 0.11984 0.28121
9 C 1 Z 0.17118 0.32215
10 C 1 XX 0.04564 0.08824
11 C 1 YY 0.02923 0.22950
12 C 1 ZZ 0.02729 0.20967
13 C 1 XY 0.01162 0.05507
14 C 1 XZ 0.04304 0.01559
15 C 1 YZ 0.00000 0.09065
16 C 2 S 2.00449 1.86576
17 C 2 S 0.66964 0.48396
18 C 2 S 0.45623 0.26963
19 C 2 X 0.57182 0.51228
20 C 2 Y 0.75542 0.66360
21 C 2 Z 0.73008 0.63971
22 C 2 X 0.42347 0.43940
23 C 2 Y 0.19243 0.29765
24 C 2 Z 0.21156 0.35185
25 C 2 XX 0.02424 0.09138
26 C 2 YY 0.01520 0.18865
27 C 2 ZZ 0.01508 0.19354
28 C 2 XY 0.01007 0.03133
29 C 2 XZ 0.02551 0.01421
30 C 2 YZ 0.00000 0.06319
31 C 3 S 2.00397 1.86934
32 C 3 S 0.68680 0.49311
33 C 3 S 0.37261 0.26679
34 C 3 X 0.52629 0.47136
35 C 3 Y 0.75322 0.65812
36 C 3 Z 0.72592 0.64161
37 C 3 X 0.36308 0.39329
38 C 3 Y 0.15358 0.33299
39 C 3 Z 0.15751 0.28034
40 C 3 XX 0.03379 0.08897
41 C 3 YY 0.01167 0.18507
42 C 3 ZZ 0.01199 0.19564
43 C 3 XY 0.02213 0.01971
44 C 3 XZ 0.04703 0.04288
45 C 3 YZ 0.00000 0.11579
46 C 4 S 2.00397 1.86934
47 C 4 S 0.68680 0.49311
48 C 4 S 0.37261 0.26679
49 C 4 X 0.52629 0.47136
50 C 4 Y 0.75322 0.65812
51 C 4 Z 0.72592 0.64161
52 C 4 X 0.36308 0.39329
53 C 4 Y 0.15358 0.33299
54 C 4 Z 0.15751 0.28034
55 C 4 XX 0.03379 0.08897
56 C 4 YY 0.01167 0.18507
57 C 4 ZZ 0.01199 0.19564
58 C 4 XY 0.02213 0.01971
59 C 4 XZ 0.04703 0.04288
60 C 4 YZ 0.00000 0.11579
61 N 5 S 2.00376 1.89517
62 N 5 S 0.78882 0.57246
63 N 5 S 0.72893 0.38647
64 N 5 X 0.62489 0.56848
65 N 5 Y 0.88232 0.81575
66 N 5 Z 0.79610 0.72809
67 N 5 X 0.46224 0.48958
68 N 5 Y 0.51392 0.54028
69 N 5 Z 0.36698 0.43789
70 N 5 XX 0.01790 0.14936
71 N 5 YY 0.01148 0.17745
72 N 5 ZZ 0.01078 0.19205
73 N 5 XY 0.01069 0.01351
74 N 5 XZ 0.01411 0.01706
75 N 5 YZ 0.00000 0.02953
76 N 6 S 2.00376 1.89517
77 N 6 S 0.78882 0.57246
78 N 6 S 0.72893 0.38647
79 N 6 X 0.62489 0.56848
80 N 6 Y 0.88232 0.81575
81 N 6 Z 0.79610 0.72809
82 N 6 X 0.46224 0.48958
83 N 6 Y 0.51392 0.54028
84 N 6 Z 0.36698 0.43789
85 N 6 XX 0.01790 0.14936
86 N 6 YY 0.01148 0.17745
87 N 6 ZZ 0.01078 0.19205
88 N 6 XY 0.01069 0.01351
89 N 6 XZ 0.01411 0.01706
90 N 6 YZ 0.00000 0.02953
91 H 7 S 0.75875 0.60823
92 H 7 S 0.16715 0.24202
93 H 7 X 0.00638 0.01721
94 H 7 Y 0.00379 0.01200
95 H 7 Z 0.02147 0.04723
96 H 8 S 0.74979 0.59012
97 H 8 S 0.19225 0.24408
98 H 8 X 0.00749 0.02022
99 H 8 Y 0.00538 0.01842
100 H 8 Z 0.02102 0.04445
101 H 9 S 0.75559 0.59812
102 H 9 S 0.17453 0.24156
103 H 9 X 0.00658 0.01699
104 H 9 Y 0.01830 0.04001
105 H 9 Z 0.00770 0.01981
106 H 10 S 0.75559 0.59812
107 H 10 S 0.17453 0.24156
108 H 10 X 0.00658 0.01699
109 H 10 Y 0.01830 0.04001
110 H 10 Z 0.00770 0.01981
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.6726743
2 -0.0215625 5.0949457
3 -0.1106922 0.4254446 4.7449660
4 -0.1106922 0.4254446 -0.0425200 4.7449660
5 0.5010391 -0.0426594 0.5073817 -0.0288941 6.4099920
6 0.5010391 -0.0426594 -0.0288941 0.5073817 -0.0641440
7 0.3916518 0.0012255 0.0023002 0.0023002 -0.0302377
8 0.0003475 0.3748361 -0.0332450 -0.0332450 0.0049606
9 0.0035284 -0.0548788 0.3998200 0.0050390 -0.0239519
10 0.0035284 -0.0548788 0.0050390 0.3998200 -0.0005708
6 7 8 9 10
6 6.4099920
7 -0.0302377 0.6212254
8 0.0049606 0.0000894 0.6708355
9 -0.0005708 -0.0003918 -0.0068053 0.6410756
10 -0.0239519 -0.0003918 -0.0068053 -0.0001710 0.6410756
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.830862 0.169138 6.080614 -0.080614
2 C 6.105258 -0.105258 6.106139 -0.106139
3 C 5.869600 0.130400 6.055000 -0.055000
4 C 5.869600 0.130400 6.055000 -0.055000
5 N 7.232915 -0.232915 7.013131 -0.013131
6 N 7.232915 -0.232915 7.013131 -0.013131
7 H 0.957533 0.042467 0.926692 0.073308
8 H 0.975929 0.024071 0.917300 0.082700
9 H 0.962693 0.037307 0.916497 0.083503
10 H 0.962693 0.037307 0.916497 0.083503
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.04 2.64 0.16 0.00 0.00 0.00 0.00 5.83
2 C 3.13 2.88 0.09 0.00 0.00 0.00 0.00 6.11
3 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87
4 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87
5 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23
6 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
9 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
-------------------------------
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 2.656 0.074 1 5 1.336 1.418 1 6 1.336 1.418
1 7 1.081 0.932 2 3 1.388 1.343 2 4 1.388 1.343
2 8 1.078 0.919 3 5 1.336 1.427 3 6 2.728 0.058
3 9 1.082 0.935 4 5 2.728 0.058 4 6 1.336 1.427
4 10 1.082 0.935
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.190 3.837 0.354
2 C 4.043 3.684 0.359
3 C 4.116 3.767 0.348
4 C 4.116 3.767 0.348
5 N 3.329 2.930 0.399
6 N 3.329 2.930 0.399
7 H 1.008 0.944 0.064
8 H 1.000 0.935 0.065
9 H 1.000 0.936 0.064
10 H 1.000 0.936 0.064
---------------------
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 -2.137810 2.137810
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 267.5 ( 4.5 MIN)
TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.52%
39483401 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:55 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 254.770 + 12.757 = 267.528
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-9.local were:
-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174839/pyrimidine.dat
-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F05
-rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F08
-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F09
-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174839/pyrimidine.F10
-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F70
-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F71
-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F72
-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F73
-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F75
-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F76
-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F81
-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F84
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F85
-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F88
-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F89
-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F90
-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F94
-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F95
-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F96
-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F97
-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F98
-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F99
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