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Ec/output/CRCC/benzene.out

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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 15:55:27 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/partition1/1174820
GAMESS supplementary output files will be written to /state/partition1/1174820
Copying input file benzene.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 benzene
******************************************************
* 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 15:55:27 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-CC(Q)
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>benzene
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 1.39250319 0.00000000
INPUT CARD>C 6.0 -1.20594314 0.69625160 0.00000000
INPUT CARD>C 6.0 -1.20594314 -0.69625160 0.00000000
INPUT CARD>C 6.0 0.00000000 -1.39250319 0.00000000
INPUT CARD>C 6.0 1.20594314 -0.69625160 0.00000000
INPUT CARD>C 6.0 1.20594314 0.69625160 0.00000000
INPUT CARD>H 1.0 -2.14171677 1.23652075 0.00000000
INPUT CARD>H 1.0 -2.14171677 -1.23652075 0.00000000
INPUT CARD>H 1.0 0.00000000 -2.47304151 0.00000000
INPUT CARD>H 1.0 2.14171677 -1.23652075 0.00000000
INPUT CARD>H 1.0 2.14171677 1.23652075 0.00000000
INPUT CARD>H 1.0 0.00000000 2.47304151 0.00000000
INPUT CARD> $END
INPUT CARD>
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
---------
benzene
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 2.6314494661 0.0000000000
C 6.0 -2.2789020914 1.3157247425 0.0000000000
C 6.0 -2.2789020914 -1.3157247425 0.0000000000
C 6.0 0.0000000000 -2.6314494661 0.0000000000
C 6.0 2.2789020914 -1.3157247425 0.0000000000
C 6.0 2.2789020914 1.3157247425 0.0000000000
H 1.0 -4.0472578386 2.3366853956 0.0000000000
H 1.0 -4.0472578386 -2.3366853956 0.0000000000
H 1.0 0.0000000000 -4.6733708102 0.0000000000
H 1.0 4.0472578386 -2.3366853956 0.0000000000
H 1.0 4.0472578386 2.3366853956 0.0000000000
H 1.0 0.0000000000 4.6733708102 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 *
2 C 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * 2.7850064 *
3 C 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * 2.4118863 *
4 C 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 1.3925032 *
5 C 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000
6 C 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 *
7 H 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447
8 H 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759
9 H 3.8655447 3.3909759 2.1473894 * 1.0805383 * 2.1473894 *
10 H 3.3909759 3.8655447 3.3909759 2.1473894 * 1.0805383 *
11 H 2.1473894 * 3.3909759 3.8655447 3.3909759 2.1473894 *
12 H 1.0805383 * 2.1473894 * 3.3909759 3.8655447 3.3909759
6 C 7 H 8 H 9 H 10 H
1 C 1.3925032 * 2.1473894 * 3.3909759 3.8655447 3.3909759
2 C 2.4118863 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447
3 C 2.7850064 * 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759
4 C 2.4118863 * 3.3909759 2.1473894 * 1.0805383 * 2.1473894 *
5 C 1.3925032 * 3.8655447 3.3909759 2.1473894 * 1.0805383 *
6 C 0.0000000 3.3909759 3.8655447 3.3909759 2.1473894 *
7 H 3.3909759 0.0000000 2.4730415 * 4.2834335 4.9460830
8 H 3.8655447 2.4730415 * 0.0000000 2.4730415 * 4.2834335
9 H 3.3909759 4.2834335 2.4730415 * 0.0000000 2.4730415 *
10 H 2.1473894 * 4.9460830 4.2834335 2.4730415 * 0.0000000
11 H 1.0805383 * 4.2834335 4.9460830 4.2834335 2.4730415 *
12 H 2.1473894 * 2.4730415 * 4.2834335 4.9460830 4.2834335
11 H 12 H
1 C 2.1473894 * 1.0805383 *
2 C 3.3909759 2.1473894 *
3 C 3.8655447 3.3909759
4 C 3.3909759 3.8655447
5 C 2.1473894 * 3.3909759
6 C 1.0805383 * 2.1473894 *
7 H 4.2834335 2.4730415 *
8 H 4.9460830 4.2834335
9 H 4.2834335 4.9460830
10 H 2.4730415 * 4.2834335
11 H 0.0000000 2.4730415 *
12 H 2.4730415 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
C
7 S 23 6665.0000000 0.000691583963
7 S 24 1000.0000000 0.005325796153
7 S 25 228.0000000 0.027060721042
7 S 26 64.7100000 0.101656846141
7 S 27 21.0600000 0.274574823617
7 S 28 7.4950000 0.448294318924
7 S 29 2.7970000 0.284902610715
7 S 30 0.5215000 0.015194859206
8 S 31 6665.0000000 -0.000293269653
8 S 32 1000.0000000 -0.002318035474
8 S 33 228.0000000 -0.011499786039
8 S 34 64.7100000 -0.046826727010
8 S 35 21.0600000 -0.128466168750
8 S 36 7.4950000 -0.301266272463
8 S 37 2.7970000 -0.255630702330
8 S 38 0.5215000 1.093793361012
9 S 39 0.1596000 1.000000000000
10 P 40 9.4390000 0.056979251590
10 P 41 2.0020000 0.313207211501
10 P 42 0.5456000 0.760376741738
11 P 43 0.1517000 1.000000000000
12 D 44 0.5500000 1.000000000000
C
13 S 45 6665.0000000 0.000691583963
13 S 46 1000.0000000 0.005325796153
13 S 47 228.0000000 0.027060721042
13 S 48 64.7100000 0.101656846141
13 S 49 21.0600000 0.274574823617
13 S 50 7.4950000 0.448294318924
13 S 51 2.7970000 0.284902610715
13 S 52 0.5215000 0.015194859206
14 S 53 6665.0000000 -0.000293269653
14 S 54 1000.0000000 -0.002318035474
14 S 55 228.0000000 -0.011499786039
14 S 56 64.7100000 -0.046826727010
14 S 57 21.0600000 -0.128466168750
14 S 58 7.4950000 -0.301266272463
14 S 59 2.7970000 -0.255630702330
14 S 60 0.5215000 1.093793361012
15 S 61 0.1596000 1.000000000000
16 P 62 9.4390000 0.056979251590
16 P 63 2.0020000 0.313207211501
16 P 64 0.5456000 0.760376741738
17 P 65 0.1517000 1.000000000000
18 D 66 0.5500000 1.000000000000
C
19 S 67 6665.0000000 0.000691583963
19 S 68 1000.0000000 0.005325796153
19 S 69 228.0000000 0.027060721042
19 S 70 64.7100000 0.101656846141
19 S 71 21.0600000 0.274574823617
19 S 72 7.4950000 0.448294318924
19 S 73 2.7970000 0.284902610715
19 S 74 0.5215000 0.015194859206
20 S 75 6665.0000000 -0.000293269653
20 S 76 1000.0000000 -0.002318035474
20 S 77 228.0000000 -0.011499786039
20 S 78 64.7100000 -0.046826727010
20 S 79 21.0600000 -0.128466168750
20 S 80 7.4950000 -0.301266272463
20 S 81 2.7970000 -0.255630702330
20 S 82 0.5215000 1.093793361012
21 S 83 0.1596000 1.000000000000
22 P 84 9.4390000 0.056979251590
22 P 85 2.0020000 0.313207211501
22 P 86 0.5456000 0.760376741738
23 P 87 0.1517000 1.000000000000
24 D 88 0.5500000 1.000000000000
C
25 S 89 6665.0000000 0.000691583963
25 S 90 1000.0000000 0.005325796153
25 S 91 228.0000000 0.027060721042
25 S 92 64.7100000 0.101656846141
25 S 93 21.0600000 0.274574823617
25 S 94 7.4950000 0.448294318924
25 S 95 2.7970000 0.284902610715
25 S 96 0.5215000 0.015194859206
26 S 97 6665.0000000 -0.000293269653
26 S 98 1000.0000000 -0.002318035474
26 S 99 228.0000000 -0.011499786039
26 S 100 64.7100000 -0.046826727010
26 S 101 21.0600000 -0.128466168750
26 S 102 7.4950000 -0.301266272463
26 S 103 2.7970000 -0.255630702330
26 S 104 0.5215000 1.093793361012
27 S 105 0.1596000 1.000000000000
28 P 106 9.4390000 0.056979251590
28 P 107 2.0020000 0.313207211501
28 P 108 0.5456000 0.760376741738
29 P 109 0.1517000 1.000000000000
30 D 110 0.5500000 1.000000000000
C
31 S 111 6665.0000000 0.000691583963
31 S 112 1000.0000000 0.005325796153
31 S 113 228.0000000 0.027060721042
31 S 114 64.7100000 0.101656846141
31 S 115 21.0600000 0.274574823617
31 S 116 7.4950000 0.448294318924
31 S 117 2.7970000 0.284902610715
31 S 118 0.5215000 0.015194859206
32 S 119 6665.0000000 -0.000293269653
32 S 120 1000.0000000 -0.002318035474
32 S 121 228.0000000 -0.011499786039
32 S 122 64.7100000 -0.046826727010
32 S 123 21.0600000 -0.128466168750
32 S 124 7.4950000 -0.301266272463
32 S 125 2.7970000 -0.255630702330
32 S 126 0.5215000 1.093793361012
33 S 127 0.1596000 1.000000000000
34 P 128 9.4390000 0.056979251590
34 P 129 2.0020000 0.313207211501
34 P 130 0.5456000 0.760376741738
35 P 131 0.1517000 1.000000000000
36 D 132 0.5500000 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
H
49 S 153 13.0100000 0.033498726390
49 S 154 1.9620000 0.234800801174
49 S 155 0.4446000 0.813682957883
50 S 156 0.1220000 1.000000000000
51 P 157 0.7270000 1.000000000000
H
52 S 158 13.0100000 0.033498726390
52 S 159 1.9620000 0.234800801174
52 S 160 0.4446000 0.813682957883
53 S 161 0.1220000 1.000000000000
54 P 162 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 54
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 120
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 = 12
THE NUCLEAR REPULSION ENERGY IS 203.8798333247
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) 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= 1 120 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
------------------------------------------
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 114
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 114
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
-------------
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 118512 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 120
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 114
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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91881 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 7260 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14880
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8584
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3991
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12458
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11546
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7885
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6406
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6983
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =11854
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3700
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14164
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 20
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 5669
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14989
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 201
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 98
II,JST,KST,LST = 31 1 1 1 NREC = 137 INTLOC = 4248
II,JST,KST,LST = 32 1 1 1 NREC = 145 INTLOC = 2335
II,JST,KST,LST = 33 1 1 1 NREC = 153 INTLOC = 7908
II,JST,KST,LST = 34 1 1 1 NREC = 162 INTLOC = 4067
II,JST,KST,LST = 35 1 1 1 NREC = 188 INTLOC = 5980
II,JST,KST,LST = 36 1 1 1 NREC = 217 INTLOC = 6783
II,JST,KST,LST = 37 1 1 1 NREC = 284 INTLOC =10622
II,JST,KST,LST = 38 1 1 1 NREC = 298 INTLOC = 3337
II,JST,KST,LST = 39 1 1 1 NREC = 312 INTLOC = 9687
II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC = 522
II,JST,KST,LST = 41 1 1 1 NREC = 367 INTLOC =11976
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =10527
II,JST,KST,LST = 43 1 1 1 NREC = 430 INTLOC = 5065
II,JST,KST,LST = 44 1 1 1 NREC = 447 INTLOC =12543
II,JST,KST,LST = 45 1 1 1 NREC = 467 INTLOC = 2600
II,JST,KST,LST = 46 1 1 1 NREC = 515 INTLOC =10797
II,JST,KST,LST = 47 1 1 1 NREC = 535 INTLOC = 3985
II,JST,KST,LST = 48 1 1 1 NREC = 557 INTLOC =11382
II,JST,KST,LST = 49 1 1 1 NREC = 612 INTLOC =11048
II,JST,KST,LST = 50 1 1 1 NREC = 634 INTLOC = 7431
II,JST,KST,LST = 51 1 1 1 NREC = 660 INTLOC = 1921
II,JST,KST,LST = 52 1 1 1 NREC = 720 INTLOC = 1682
II,JST,KST,LST = 53 1 1 1 NREC = 744 INTLOC = 7877
II,JST,KST,LST = 54 1 1 1 NREC = 773 INTLOC = 3134
SCHWARZ INEQUALITY TEST SKIPPED 60516 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 12571452
839 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 3.34 TOTAL CPU TIME = 3.4 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 98.54%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 203.8798333247
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 1953 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 140292 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -230.2071863644 -230.2071863644 0.178450840 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -230.6890921557 -0.4819057913 0.053548684 0.059215544 0.000000000 0.000000000
3 2 0 -230.7175946207 -0.0285024649 0.012697033 0.020006284 0.000000000 0.000000000
4 3 0 -230.7221414546 -0.0045468339 0.002970304 0.002857716 0.000000000 0.000000000
5 4 0 -230.7222425925 -0.0001011379 0.000732290 0.000352123 0.000000000 0.000000000
6 5 0 -230.7222449039 -0.0000023114 0.000134177 0.000075893 0.000000000 0.000000000
7 6 0 -230.7222449797 -0.0000000758 0.000013504 0.000007103 0.000000000 0.000000000
8 7 0 -230.7222449810 -0.0000000013 0.000001862 0.000001029 0.000000000 0.000000000
9 8 0 -230.7222449811 -0.0000000000 0.000000305 0.000000157 0.000000000 0.000000000
10 9 0 -230.7222449811 -0.0000000000 0.000000057 0.000000023 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= 1.7 SECONDS ( 0.2 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -230.7222449811 AFTER 10 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-11.2379 -11.2373 -11.2373 -11.2361 -11.2361
A A A A A
1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976
2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449
3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467
4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058
5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603
8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110
11 C 1 YY 0.000107 0.000092 -0.000034 -0.000264 -0.000163
12 C 1 ZZ -0.000064 -0.000072 0.000026 0.000441 0.000273
13 C 1 XY 0.000000 0.000002 0.000006 0.000073 -0.000118
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.408811 0.099145 -0.569908 -0.018168 0.578484
17 C 2 S 0.001453 0.000426 -0.002450 -0.000086 0.002748
18 C 2 S -0.001867 -0.000799 0.004592 0.000207 -0.006577
19 C 2 X -0.000077 -0.000030 0.000043 0.000035 -0.000041
20 C 2 Y 0.000045 -0.000034 -0.000034 0.000058 0.000026
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.000206 0.000696 0.000447 -0.000313 -0.001337
23 C 2 Y -0.000119 0.001333 0.000044 -0.000638 0.000746
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000070 0.000007 -0.000068 0.000095 0.000288
26 C 2 YY -0.000006 0.000006 -0.000008 -0.000111 0.000230
27 C 2 ZZ -0.000064 -0.000013 0.000076 0.000016 -0.000518
28 C 2 XY -0.000075 -0.000013 0.000059 0.000071 -0.000049
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S 0.408811 -0.443982 -0.370816 0.510066 -0.273508
32 C 3 S 0.001453 -0.001909 -0.001594 0.002423 -0.001299
33 C 3 S -0.001867 0.003577 0.002988 -0.005799 0.003110
34 C 3 X -0.000077 0.000051 0.000013 -0.000021 0.000050
35 C 3 Y -0.000045 -0.000004 0.000047 -0.000049 -0.000040
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.000206 -0.000242 0.000791 -0.001337 0.000314
38 C 3 Y 0.000119 0.000989 -0.000895 -0.000384 0.000904
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX 0.000070 -0.000049 -0.000047 0.000300 -0.000043
41 C 3 YY -0.000006 -0.000010 -0.000002 0.000157 -0.000202
42 C 3 ZZ -0.000064 0.000059 0.000049 -0.000457 0.000245
43 C 3 XY 0.000075 -0.000048 -0.000036 0.000012 -0.000085
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 C 4 S 0.408811 -0.543127 0.199092 -0.491898 -0.304976
47 C 4 S 0.001453 -0.002335 0.000856 -0.002337 -0.001449
48 C 4 S -0.001867 0.004376 -0.001604 0.005592 0.003467
49 C 4 X 0.000000 -0.000015 -0.000042 0.000036 -0.000058
50 C 4 Y -0.000089 0.000051 -0.000019 0.000041 0.000025
51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 4 X -0.000000 0.000525 0.001432 -0.000374 0.000603
53 C 4 Y 0.000238 0.000348 -0.000128 0.001302 0.000807
54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 C 4 XX -0.000043 0.000020 -0.000007 -0.000177 -0.000110
56 C 4 YY 0.000107 -0.000092 0.000034 -0.000264 -0.000163
57 C 4 ZZ -0.000064 0.000072 -0.000026 0.000441 0.000273
58 C 4 XY 0.000000 -0.000002 -0.000006 0.000073 -0.000118
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 C 5 S 0.408811 -0.099145 0.569908 -0.018168 0.578484
62 C 5 S 0.001453 -0.000426 0.002450 -0.000086 0.002748
63 C 5 S -0.001867 0.000799 -0.004592 0.000207 -0.006577
64 C 5 X 0.000077 -0.000030 0.000043 -0.000035 0.000041
65 C 5 Y -0.000045 -0.000034 -0.000034 -0.000058 -0.000026
66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 C 5 X -0.000206 0.000696 0.000447 0.000313 0.001337
68 C 5 Y 0.000119 0.001333 0.000044 0.000638 -0.000746
69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 C 5 XX 0.000070 -0.000007 0.000068 0.000095 0.000288
71 C 5 YY -0.000006 -0.000006 0.000008 -0.000111 0.000230
72 C 5 ZZ -0.000064 0.000013 -0.000076 0.000016 -0.000518
73 C 5 XY -0.000075 0.000013 -0.000059 0.000071 -0.000049
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 C 6 S 0.408811 0.443982 0.370816 0.510066 -0.273508
77 C 6 S 0.001453 0.001909 0.001594 0.002423 -0.001299
78 C 6 S -0.001867 -0.003577 -0.002988 -0.005799 0.003110
79 C 6 X 0.000077 0.000051 0.000013 0.000021 -0.000050
80 C 6 Y 0.000045 -0.000004 0.000047 0.000049 0.000040
81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
82 C 6 X -0.000206 -0.000242 0.000791 0.001337 -0.000314
83 C 6 Y -0.000119 0.000989 -0.000895 0.000384 -0.000904
84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
85 C 6 XX 0.000070 0.000049 0.000047 0.000300 -0.000043
86 C 6 YY -0.000006 0.000010 0.000002 0.000157 -0.000202
87 C 6 ZZ -0.000064 -0.000059 -0.000049 -0.000457 0.000245
88 C 6 XY 0.000075 0.000048 0.000036 0.000012 -0.000085
89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.000137 -0.000029 0.000165 0.000012 -0.000368
92 H 7 S 0.000705 0.000107 -0.000615 -0.000008 0.000262
93 H 7 X -0.000116 -0.000037 0.000204 0.000015 -0.000345
94 H 7 Y 0.000067 0.000017 -0.000118 0.000002 0.000200
95 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
96 H 8 S -0.000137 0.000129 0.000107 -0.000324 0.000174
97 H 8 S 0.000705 -0.000479 -0.000400 0.000231 -0.000124
98 H 8 X -0.000116 0.000160 0.000131 -0.000302 0.000167
99 H 8 Y -0.000067 0.000090 0.000079 -0.000180 0.000087
100 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
101 H 9 S -0.000137 0.000157 -0.000058 0.000313 0.000194
102 H 9 S 0.000705 -0.000587 0.000215 -0.000223 -0.000138
103 H 9 X 0.000000 -0.000001 -0.000003 0.000005 -0.000008
104 H 9 Y -0.000134 0.000225 -0.000082 0.000339 0.000210
105 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
106 H 10 S -0.000137 0.000029 -0.000165 0.000012 -0.000368
107 H 10 S 0.000705 -0.000107 0.000615 -0.000008 0.000262
108 H 10 X 0.000116 -0.000037 0.000204 -0.000015 0.000345
109 H 10 Y -0.000067 0.000017 -0.000118 -0.000002 -0.000200
110 H 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000
111 H 11 S -0.000137 -0.000129 -0.000107 -0.000324 0.000174
112 H 11 S 0.000705 0.000479 0.000400 0.000231 -0.000124
113 H 11 X 0.000116 0.000160 0.000131 0.000302 -0.000167
114 H 11 Y 0.000067 0.000090 0.000079 0.000180 -0.000087
115 H 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
116 H 12 S -0.000137 -0.000157 0.000058 0.000313 0.000194
117 H 12 S 0.000705 0.000587 -0.000215 -0.000223 -0.000138
118 H 12 X 0.000000 -0.000001 -0.000003 -0.000005 0.000008
119 H 12 Y 0.000134 0.000225 -0.000082 -0.000339 -0.000210
120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-11.2356 -1.1495 -1.0138 -1.0138 -0.8223
A A A A A
1 C 1 S -0.409420 -0.011945 0.017993 -0.001504 0.000153
2 C 1 S -0.002161 0.179838 -0.246439 0.020593 -0.002874
3 C 1 S 0.007747 0.099387 -0.147002 0.012284 -0.002350
4 C 1 X 0.000000 0.000000 -0.009716 -0.116268 -0.206108
5 C 1 Y -0.000011 -0.064917 0.031289 -0.002615 -0.000864
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.000000 0.000000 -0.003639 -0.043549 -0.060617
8 C 1 Y -0.002708 -0.012075 0.021948 -0.001834 0.000099
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000190 0.009393 -0.013531 0.001131 -0.000059
11 C 1 YY -0.000378 -0.000367 0.003637 -0.000304 0.000003
12 C 1 ZZ 0.000568 -0.009026 0.009895 -0.000827 0.000055
13 C 1 XY 0.000000 0.000000 0.001587 0.018997 0.015257
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
16 C 2 S 0.409420 -0.011945 0.007694 -0.016334 -0.009288
17 C 2 S 0.002161 0.179838 -0.105385 0.223719 0.174389
18 C 2 S -0.007747 0.099387 -0.062863 0.133449 0.142588
19 C 2 X -0.000009 0.056220 -0.064362 -0.000261 0.004856
20 C 2 Y 0.000005 -0.032459 -0.084718 -0.057261 0.113227
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X -0.002345 0.010457 -0.027895 0.007944 0.020003
23 C 2 Y 0.001354 -0.006038 -0.029545 -0.026090 0.022576
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000331 0.002073 -0.013214 -0.005498 0.006326
26 C 2 YY 0.000237 0.006953 0.008983 0.014480 -0.002960
27 C 2 ZZ -0.000568 -0.009026 0.004231 -0.008982 -0.003367
28 C 2 XY -0.000094 0.004880 -0.012293 0.003731 0.005591
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S -0.409420 -0.011945 -0.010299 -0.014831 0.009135
32 C 3 S -0.002161 0.179838 0.141054 0.203126 -0.171516
33 C 3 S 0.007747 0.099387 0.084139 0.121165 -0.140239
34 C 3 X 0.000009 0.056220 0.063426 -0.010940 -0.008172
35 C 3 Y 0.000005 0.032459 -0.074040 0.070527 0.117244
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.002345 0.010457 0.028827 0.003204 -0.020673
38 C 3 Y 0.001354 0.006038 -0.024805 0.030632 0.023934
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.000331 0.002073 0.012119 -0.007615 -0.006599
41 C 3 YY -0.000237 0.006953 -0.006455 0.015770 0.003288
42 C 3 ZZ 0.000568 -0.009026 -0.005663 -0.008156 0.003311
43 C 3 XY -0.000094 -0.004880 -0.012742 -0.001639 0.005750
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 C 4 S 0.409420 -0.011945 -0.017993 0.001504 0.000153
47 C 4 S 0.002161 0.179838 0.246439 -0.020593 -0.002874
48 C 4 S -0.007747 0.099387 0.147002 -0.012284 -0.002350
49 C 4 X 0.000000 -0.000000 -0.009716 -0.116268 0.206108
50 C 4 Y -0.000011 0.064917 0.031289 -0.002615 0.000864
51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 4 X -0.000000 -0.000000 -0.003639 -0.043549 0.060617
53 C 4 Y -0.002708 0.012075 0.021948 -0.001834 -0.000099
54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 C 4 XX 0.000190 0.009393 0.013531 -0.001131 -0.000059
56 C 4 YY 0.000378 -0.000367 -0.003637 0.000304 0.000003
57 C 4 ZZ -0.000568 -0.009026 -0.009895 0.000827 0.000055
58 C 4 XY 0.000000 0.000000 -0.001587 -0.018997 0.015257
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 C 5 S -0.409420 -0.011945 -0.007694 0.016334 -0.009288
62 C 5 S -0.002161 0.179838 0.105385 -0.223719 0.174389
63 C 5 S 0.007747 0.099387 0.062863 -0.133449 0.142588
64 C 5 X -0.000009 -0.056220 -0.064362 -0.000261 -0.004856
65 C 5 Y 0.000005 0.032459 -0.084718 -0.057261 -0.113227
66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 C 5 X -0.002345 -0.010457 -0.027895 0.007944 -0.020003
68 C 5 Y 0.001354 0.006038 -0.029545 -0.026090 -0.022576
69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 C 5 XX -0.000331 0.002073 0.013214 0.005498 0.006326
71 C 5 YY -0.000237 0.006953 -0.008983 -0.014480 -0.002960
72 C 5 ZZ 0.000568 -0.009026 -0.004231 0.008982 -0.003367
73 C 5 XY 0.000094 0.004880 0.012293 -0.003731 0.005591
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 C 6 S 0.409420 -0.011945 0.010299 0.014831 0.009135
77 C 6 S 0.002161 0.179838 -0.141054 -0.203126 -0.171516
78 C 6 S -0.007747 0.099387 -0.084139 -0.121165 -0.140239
79 C 6 X 0.000009 -0.056220 0.063426 -0.010940 0.008172
80 C 6 Y 0.000005 -0.032459 -0.074040 0.070527 -0.117244
81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
82 C 6 X 0.002345 -0.010457 0.028827 0.003204 0.020673
83 C 6 Y 0.001354 -0.006038 -0.024805 0.030632 -0.023934
84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
85 C 6 XX 0.000331 0.002073 -0.012119 0.007615 -0.006599
86 C 6 YY 0.000237 0.006953 0.006455 -0.015770 0.003288
87 C 6 ZZ -0.000568 -0.009026 0.005663 0.008156 0.003311
88 C 6 XY 0.000094 -0.004880 0.012742 0.001639 0.005750
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91 H 7 S -0.000390 0.047497 -0.045345 0.096262 0.136967
92 H 7 S -0.000179 0.000686 -0.005646 0.011985 0.029620
93 H 7 X -0.000294 0.007297 -0.007133 0.011574 0.014446
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102 H 9 S -0.000179 0.000686 0.013203 -0.001103 -0.000488
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108 H 10 X -0.000294 -0.007297 -0.007133 0.011574 -0.014446
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-0.8223 -0.7070 -0.6417 -0.6158 -0.5853
A A A A A
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5 C 1 Y 0.060018 -0.189641 0.127999 -0.000000 0.289333
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.000872 -0.000000 0.000000 0.096206 0.000098
8 C 1 Y -0.006912 -0.062773 0.011640 -0.000000 0.114037
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.004071 -0.003588 -0.021869 0.000000 -0.007671
11 C 1 YY -0.000216 0.005061 0.020755 0.000000 0.006646
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19 C 2 X 0.115329 0.164234 0.110851 -0.138375 -0.143222
20 C 2 Y 0.141235 -0.094820 -0.064000 -0.239673 -0.009573
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22 C 2 X 0.023548 0.054363 0.010080 -0.048103 -0.040262
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24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.009575 0.002899 -0.010099 -0.007590 -0.012905
26 C 2 YY -0.011454 -0.001426 0.011213 0.007590 0.012483
27 C 2 ZZ 0.001880 -0.001473 -0.001114 -0.000000 0.000422
28 C 2 XY 0.005616 -0.004325 0.021312 -0.005060 -0.012396
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32 C 3 S -0.102343 -0.011220 0.111342 -0.000000 0.026140
33 C 3 S -0.083680 -0.028613 0.153449 0.000000 0.037616
34 C 3 X 0.115142 0.164234 -0.110851 -0.138375 0.182829
35 C 3 Y -0.137918 0.094820 -0.064000 0.239673 0.023503
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.022962 0.054363 -0.010080 -0.048103 0.057663
38 C 3 Y -0.046856 0.031386 -0.005820 0.083317 0.034198
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX 0.009389 0.002899 0.010099 -0.007590 0.010798
41 C 3 YY -0.011365 -0.001426 -0.011213 0.007590 -0.010196
42 C 3 ZZ 0.001976 -0.001473 0.001114 -0.000000 -0.000602
43 C 3 XY -0.005453 0.004325 0.021312 0.005060 -0.012609
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 C 4 S -0.010637 0.003647 0.006712 0.000000 0.000397
47 C 4 S 0.199708 -0.011220 -0.111342 -0.000000 0.044467
48 C 4 S 0.163290 -0.028613 -0.153449 -0.000000 0.063989
49 C 4 X 0.002966 -0.000000 -0.000000 0.276750 -0.008842
50 C 4 Y -0.060018 0.189641 0.127999 -0.000000 0.289333
51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 4 X 0.000872 0.000000 0.000000 0.096206 0.000098
53 C 4 Y 0.006912 0.062773 0.011640 -0.000000 0.114037
54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 C 4 XX 0.004071 -0.003588 0.021869 0.000000 0.007671
56 C 4 YY -0.000216 0.005061 -0.020755 -0.000000 -0.006646
57 C 4 ZZ -0.003856 -0.001473 -0.001114 0.000000 -0.001025
58 C 4 XY 0.000220 0.000000 0.000000 0.010120 -0.002091
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 C 5 S 0.005186 0.003647 -0.006712 0.000000 0.000164
62 C 5 S -0.097366 -0.011220 0.111342 0.000000 0.018327
63 C 5 S -0.079610 -0.028613 0.153449 -0.000000 0.026373
64 C 5 X -0.115329 -0.164234 0.110851 -0.138375 -0.143222
65 C 5 Y -0.141235 0.094820 -0.064000 -0.239673 -0.009573
66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 C 5 X -0.023548 -0.054363 0.010080 -0.048103 -0.040262
68 C 5 Y -0.047525 0.031386 -0.005820 -0.083317 0.024264
69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 C 5 XX 0.009575 0.002899 0.010099 0.007590 0.012905
71 C 5 YY -0.011454 -0.001426 -0.011213 -0.007590 -0.012483
72 C 5 ZZ 0.001880 -0.001473 0.001114 0.000000 -0.000422
73 C 5 XY 0.005616 -0.004325 -0.021312 0.005060 0.012396
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 C 6 S 0.005451 0.003647 0.006712 0.000000 -0.000234
77 C 6 S -0.102343 -0.011220 -0.111342 0.000000 -0.026140
78 C 6 S -0.083680 -0.028613 -0.153449 -0.000000 -0.037616
79 C 6 X -0.115142 -0.164234 -0.110851 -0.138375 0.182829
80 C 6 Y 0.137918 -0.094820 -0.064000 0.239673 0.023503
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82 C 6 X -0.022962 -0.054363 -0.010080 -0.048103 0.057663
83 C 6 Y 0.046856 -0.031386 -0.005820 0.083317 0.034198
84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
85 C 6 XX 0.009389 0.002899 -0.010099 0.007590 -0.010798
86 C 6 YY -0.011365 -0.001426 0.011213 -0.007590 0.010196
87 C 6 ZZ 0.001976 -0.001473 -0.001114 0.000000 0.000602
88 C 6 XY -0.005453 0.004325 -0.021312 -0.005060 0.012609
89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.076472 -0.150255 -0.184914 0.000000 0.091787
92 H 7 S -0.016538 -0.036710 -0.072309 0.000000 0.033100
93 H 7 X -0.005877 -0.011355 -0.011430 -0.002707 0.002890
94 H 7 Y 0.007246 0.006556 0.006599 -0.004689 -0.006978
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97 H 8 S -0.017383 -0.036710 0.072309 0.000000 -0.047211
98 H 8 X -0.006290 -0.011355 0.011430 -0.002707 -0.005357
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102 H 9 S 0.033921 -0.036710 -0.072309 -0.000000 -0.080311
103 H 9 X 0.000055 0.000000 0.000000 0.005414 -0.000509
104 H 9 Y 0.017870 -0.013112 -0.013198 0.000000 -0.014539
105 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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107 H 10 S -0.016538 -0.036710 0.072309 -0.000000 -0.033100
108 H 10 X 0.005877 0.011355 -0.011430 -0.002707 0.002890
109 H 10 Y -0.007246 -0.006556 0.006599 -0.004689 -0.006978
110 H 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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112 H 11 S -0.017383 -0.036710 -0.072309 -0.000000 0.047211
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120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
16 17 18 19 20
-0.5853 -0.4998 -0.4911 -0.4911 -0.3338
A A A A A
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5 C 1 Y -0.029351 0.000000 -0.000574 0.220508 0.000000
6 C 1 Z 0.000000 0.215435 0.000000 0.000000 0.320590
7 C 1 X 0.000963 0.000000 0.104091 0.000271 0.000000
8 C 1 Y -0.011569 0.000000 -0.000231 0.088691 0.000000
9 C 1 Z 0.000000 0.128221 0.000000 0.000000 0.258432
10 C 1 XX 0.000778 0.000000 0.000076 -0.029069 0.000000
11 C 1 YY -0.000674 0.000000 -0.000076 0.029088 0.000000
12 C 1 ZZ -0.000104 0.000000 0.000000 -0.000019 0.000000
13 C 1 XY 0.020608 0.000000 -0.021042 -0.000055 0.000000
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20 C 2 Y -0.163732 0.000000 -0.014928 -0.247520 0.000000
21 C 2 Z 0.000000 0.215435 0.000000 0.000000 0.151368
22 C 2 X 0.090735 0.000000 -0.092524 -0.006909 0.000000
23 C 2 Y -0.051928 0.000000 -0.006407 -0.100258 0.000000
24 C 2 Z 0.000000 0.128221 0.000000 0.000000 0.122020
25 C 2 XX -0.009182 0.000000 0.004763 -0.020930 0.000000
26 C 2 YY 0.010121 0.000000 -0.004747 0.020920 0.000000
27 C 2 ZZ -0.000939 0.000000 -0.000017 0.000010 0.000000
28 C 2 XY 0.002316 0.000000 -0.030458 0.005349 0.000000
29 C 2 XZ 0.000000 0.013653 0.000000 0.000000 0.018543
30 C 2 YZ 0.000000 -0.007882 0.000000 0.000000 0.020093
31 C 3 S 0.000324 0.000000 0.002337 0.001358 0.000000
32 C 3 S 0.036254 0.000000 0.012290 0.007138 0.000000
33 C 3 S 0.052170 0.000000 -0.000512 -0.000298 0.000000
34 C 3 X 0.178672 0.000000 0.229539 -0.014975 0.000000
35 C 3 Y 0.162319 0.000000 -0.016215 0.247439 0.000000
36 C 3 Z 0.000000 0.215435 0.000000 0.000000 -0.169222
37 C 3 X 0.080801 0.000000 0.092559 -0.006427 0.000000
38 C 3 Y 0.045997 0.000000 -0.006929 0.100223 0.000000
39 C 3 Z 0.000000 0.128221 0.000000 0.000000 -0.136412
40 C 3 XX -0.011586 0.000000 -0.004655 -0.020954 0.000000
41 C 3 YY 0.012422 0.000000 0.004638 0.020944 0.000000
42 C 3 ZZ -0.000835 0.000000 0.000017 0.000010 0.000000
43 C 3 XY 0.000221 0.000000 -0.030429 -0.005507 0.000000
44 C 3 XZ 0.000000 0.013653 0.000000 0.000000 -0.018671
45 C 3 YZ 0.000000 0.007882 0.000000 0.000000 0.018896
46 C 4 S -0.000040 0.000000 0.000007 -0.002703 0.000000
47 C 4 S -0.004511 0.000000 0.000037 -0.014213 0.000000
48 C 4 S -0.006491 0.000000 -0.000002 0.000592 0.000000
49 C 4 X -0.087158 0.000000 -0.256470 -0.000667 0.000000
50 C 4 Y -0.029351 0.000000 0.000574 -0.220508 0.000000
51 C 4 Z 0.000000 0.215435 0.000000 0.000000 -0.320590
52 C 4 X 0.000963 0.000000 -0.104091 -0.000271 0.000000
53 C 4 Y -0.011569 0.000000 0.000231 -0.088691 0.000000
54 C 4 Z 0.000000 0.128221 0.000000 0.000000 -0.258432
55 C 4 XX -0.000778 0.000000 0.000076 -0.029069 0.000000
56 C 4 YY 0.000674 0.000000 -0.000076 0.029088 0.000000
57 C 4 ZZ 0.000104 0.000000 0.000000 -0.000019 0.000000
58 C 4 XY -0.020608 0.000000 -0.021042 -0.000055 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000972
60 C 4 YZ 0.000000 0.015765 0.000000 0.000000 -0.012733
61 C 5 S -0.000364 0.000000 -0.002344 0.001345 0.000000
62 C 5 S -0.040765 0.000000 -0.012327 0.007074 0.000000
63 C 5 S -0.058661 0.000000 0.000514 -0.000295 0.000000
64 C 5 X 0.211749 0.000000 0.229458 0.016169 0.000000
65 C 5 Y -0.163732 0.000000 0.014928 0.247520 0.000000
66 C 5 Z 0.000000 0.215435 0.000000 0.000000 -0.151368
67 C 5 X 0.090735 0.000000 0.092524 0.006909 0.000000
68 C 5 Y -0.051928 0.000000 0.006407 0.100258 0.000000
69 C 5 Z 0.000000 0.128221 0.000000 0.000000 -0.122020
70 C 5 XX 0.009182 0.000000 0.004763 -0.020930 0.000000
71 C 5 YY -0.010121 0.000000 -0.004747 0.020920 0.000000
72 C 5 ZZ 0.000939 0.000000 -0.000017 0.000010 0.000000
73 C 5 XY -0.002316 0.000000 -0.030458 0.005349 0.000000
74 C 5 XZ 0.000000 -0.013653 0.000000 0.000000 0.018543
75 C 5 YZ 0.000000 0.007882 0.000000 0.000000 0.020093
76 C 6 S -0.000324 0.000000 0.002337 0.001358 0.000000
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81 C 6 Z 0.000000 0.215435 0.000000 0.000000 0.169222
82 C 6 X 0.080801 0.000000 -0.092559 0.006427 0.000000
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85 C 6 XX 0.011586 0.000000 -0.004655 -0.020954 0.000000
86 C 6 YY -0.012422 0.000000 0.004638 0.020944 0.000000
87 C 6 ZZ 0.000835 0.000000 0.000017 0.000010 0.000000
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89 C 6 XZ 0.000000 -0.013653 0.000000 0.000000 -0.018671
90 C 6 YZ 0.000000 -0.007882 0.000000 0.000000 0.018896
91 H 7 S -0.204165 0.000000 0.190210 -0.109159 0.000000
92 H 7 S -0.073625 0.000000 0.100222 -0.057516 0.000000
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96 H 8 S -0.181572 0.000000 -0.189639 -0.110147 0.000000
97 H 8 S -0.065477 0.000000 -0.099921 -0.058037 0.000000
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99 H 8 Y -0.003374 0.000000 -0.008059 0.003527 0.000000
100 H 8 Z 0.000000 0.007425 0.000000 0.000000 -0.006384
101 H 9 S 0.022592 0.000000 -0.000570 0.219306 0.000000
102 H 9 S 0.008147 0.000000 -0.000301 0.115553 0.000000
103 H 9 X -0.005015 0.000000 -0.008195 -0.000021 0.000000
104 H 9 Y 0.001475 0.000000 -0.000027 0.010395 0.000000
105 H 9 Z 0.000000 0.007425 0.000000 0.000000 -0.012094
106 H 10 S 0.204165 0.000000 0.190210 -0.109159 0.000000
107 H 10 S 0.073625 0.000000 0.100222 -0.057516 0.000000
108 H 10 X -0.012576 0.000000 -0.005768 0.008035 0.000000
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111 H 11 S 0.181572 0.000000 -0.189639 -0.110147 0.000000
112 H 11 S 0.065477 0.000000 -0.099921 -0.058037 0.000000
113 H 11 X -0.011740 0.000000 0.005726 0.008065 0.000000
114 H 11 Y -0.003374 0.000000 0.008059 -0.003527 0.000000
115 H 11 Z 0.000000 0.007425 0.000000 0.000000 0.006384
116 H 12 S -0.022592 0.000000 -0.000570 0.219306 0.000000
117 H 12 S -0.008147 0.000000 -0.000301 0.115553 0.000000
118 H 12 X -0.005015 0.000000 0.008195 0.000021 0.000000
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120 H 12 Z 0.000000 0.007425 0.000000 0.000000 0.012094
21 22 23 24 25
-0.3338 0.1379 0.1379 0.1830 0.2203
A A A A A
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11 C 1 YY 0.000000 0.000000 0.000000 0.003782 0.013009
12 C 1 ZZ 0.000000 0.000000 0.000000 0.005340 -0.009353
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1.2044 1.2044 1.2460 1.2460 1.2471
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1.2471 1.3156 1.3210 1.3210 1.4722
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1.5171 1.5171 1.7199 1.7451 1.7451
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86 87 88 89 90
1.9656 1.9656 2.0941 2.0941 2.1291
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31 C 3 S 0.074823 0.637654 0.000000 0.000000 0.000000
32 C 3 S 0.191602 1.218640 0.000000 0.000000 0.000000
33 C 3 S 2.561985 -12.853680 0.000000 0.000000 0.000000
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43 C 3 XY 0.148523 -0.068358 0.000000 0.000000 0.141760
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46 C 4 S -0.000034 -0.637727 0.000000 0.000000 -0.000000
47 C 4 S -0.000086 -1.218827 0.000000 0.000000 -0.000000
48 C 4 S -0.001155 12.851187 0.000000 0.000000 0.000000
49 C 4 X -0.070340 0.000000 0.000000 0.000000 -0.073064
50 C 4 Y -0.000069 -0.048011 0.000000 0.000000 0.000000
51 C 4 Z 0.000000 0.000000 -0.011634 0.278812 0.000000
52 C 4 X 3.026953 -0.000000 0.000000 0.000000 -0.116920
53 C 4 Y 0.000259 7.412467 0.000000 0.000000 0.000000
54 C 4 Z 0.000000 0.000000 -0.006849 0.164122 0.000000
55 C 4 XX 0.000101 -0.053567 0.000000 0.000000 0.000000
56 C 4 YY -0.000080 0.082659 0.000000 0.000000 0.000000
57 C 4 ZZ -0.000021 -0.029092 0.000000 0.000000 -0.000000
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63 C 5 S -2.563137 -12.853679 0.000000 0.000000 0.000000
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65 C 5 Y -0.106975 0.023961 0.000000 0.000000 0.063275
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69 C 5 Z 0.000000 0.000000 -0.145558 0.076130 0.000000
70 C 5 XX -0.154514 -0.048602 0.000000 0.000000 0.212640
71 C 5 YY 0.201345 0.019555 0.000000 0.000000 -0.212640
72 C 5 ZZ -0.046831 0.029047 0.000000 0.000000 0.000000
73 C 5 XY 0.148684 0.068358 0.000000 0.000000 0.141760
74 C 5 XZ 0.000000 0.000000 0.126836 0.359408 0.000000
75 C 5 YZ 0.000000 0.000000 0.330559 0.564525 0.000000
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77 C 6 S -0.191602 -1.218640 0.000000 0.000000 -0.000000
78 C 6 S -2.561985 12.853680 0.000000 0.000000 -0.000000
79 C 6 X 0.114910 0.041433 0.000000 0.000000 0.036532
80 C 6 Y 0.106981 0.023961 0.000000 0.000000 -0.063275
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86 C 6 YY 0.201394 -0.019555 0.000000 0.000000 -0.212640
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91 92 93 94 95
2.1504 2.1504 2.1691 2.1716 2.1716
A A A A A
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5 C 1 Y 0.000014 -0.007006 -0.000000 0.000310 -0.412753
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.319162 -0.557334 0.324298 -0.364759 -0.219587
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22 C 2 X 1.091334 -0.544634 2.887216 0.615973 -0.483457
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26 C 2 YY 0.139009 0.537165 -0.273232 0.534172 0.131126
27 C 2 ZZ -0.498951 -0.289354 -0.000000 -0.467655 0.269533
28 C 2 XY 0.307415 -0.126089 0.182155 0.094220 -0.346968
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32 C 3 S -0.334927 0.192510 -0.000000 -0.341480 -0.197495
33 C 3 S 2.350875 -1.351241 -0.000001 -1.450498 -0.838897
34 C 3 X 0.190040 0.318454 -0.187234 -0.201790 -0.365075
35 C 3 Y -0.317010 -0.558561 0.324298 -0.365088 0.219039
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37 C 3 X 1.089226 0.548839 -2.887216 -0.615247 -0.484381
38 C 3 Y -0.543417 -1.722652 5.000805 -0.483879 -0.057193
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX 0.358984 0.249197 -0.273232 0.067119 -0.400559
41 C 3 YY 0.141080 -0.536625 0.273232 -0.534368 0.130324
42 C 3 ZZ -0.500063 0.287427 0.000000 0.467250 0.270235
43 C 3 XY -0.306927 -0.127274 0.182155 0.093699 0.347109
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 C 4 S -0.000460 0.238440 0.000000 -0.000097 0.128575
47 C 4 S -0.000745 0.386310 0.000000 -0.000296 0.394478
48 C 4 S 0.005229 -2.711537 0.000000 -0.001258 1.675617
49 C 4 X 0.741595 0.001430 -0.374467 -0.430001 -0.000323
50 C 4 Y 0.000014 -0.007006 0.000000 -0.000310 0.412753
51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 4 X 2.037256 0.003929 -5.774432 -0.222558 -0.000167
53 C 4 Y 0.001494 -0.774621 0.000000 -0.000672 0.895002
54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 C 4 XX 0.000947 -0.491068 0.000000 -0.000394 0.524774
56 C 4 YY 0.000165 -0.085713 0.000000 -0.000011 0.014993
57 C 4 ZZ -0.001112 0.576781 -0.000000 0.000405 -0.539767
58 C 4 XY 0.526590 0.001016 -0.364309 -0.507128 -0.000381
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 C 5 S 0.206265 0.119618 0.000000 0.111397 -0.064204
62 C 5 S 0.334182 0.193801 0.000000 0.341776 -0.196982
63 C 5 S -2.345646 -1.360298 0.000000 1.451755 -0.836719
64 C 5 X 0.191267 -0.317719 -0.187234 -0.202338 0.364772
65 C 5 Y 0.319162 -0.557334 -0.324298 0.364759 0.219587
66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 C 5 X 1.091334 -0.544634 -2.887216 -0.615973 0.483457
68 C 5 Y 0.550057 -1.720543 -5.000805 0.483964 -0.056467
69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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71 C 5 YY -0.139009 -0.537165 -0.273232 0.534172 0.131126
72 C 5 ZZ 0.498951 0.289354 -0.000000 -0.467655 0.269533
73 C 5 XY -0.307415 0.126089 0.182155 0.094220 -0.346968
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77 C 6 S 0.334927 -0.192510 -0.000000 -0.341480 -0.197495
78 C 6 S -2.350875 1.351241 -0.000001 -1.450498 -0.838897
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82 C 6 X 1.089226 0.548839 2.887216 0.615247 0.484381
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86 C 6 YY -0.141080 0.536625 0.273232 -0.534368 0.130324
87 C 6 ZZ 0.500063 -0.287427 0.000000 0.467250 0.270235
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91 H 7 S -0.125391 -0.072717 0.000000 0.001742 -0.001004
92 H 7 S 0.214113 0.124170 0.000000 0.198813 -0.114586
93 H 7 X -0.123185 0.009667 -0.229554 -0.122954 -0.138433
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97 H 8 S 0.214591 -0.123343 -0.000000 -0.198641 -0.114884
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100 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
101 H 9 S -0.000280 0.144950 0.000000 -0.000002 0.002011
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103 H 9 X -0.140321 -0.000271 0.459108 -0.362671 -0.000272
104 H 9 Y -0.000226 0.117448 -0.000000 0.000032 -0.043187
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106 H 10 S 0.125391 0.072717 0.000000 0.001742 -0.001004
107 H 10 S -0.214113 -0.124170 0.000000 0.198813 -0.114586
108 H 10 X -0.123185 0.009667 0.229554 0.122954 0.138433
109 H 10 Y -0.010164 0.134584 0.397600 0.138128 0.282903
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118 H 12 X -0.140321 -0.000271 -0.459108 0.362671 0.000272
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96 97 98 99 100
2.2707 2.2707 2.2890 2.2890 2.3356
A A A A A
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32 C 3 S 0.000000 0.000000 -0.710484 0.369847 -0.512443
33 C 3 S 0.000000 0.000000 2.956675 -1.539117 5.337789
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38 C 3 Y 0.000000 0.000000 0.921174 0.201033 1.327978
39 C 3 Z -0.000431 -0.000701 0.000000 0.000000 0.000000
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43 C 3 XY 0.000000 0.000000 0.213204 -0.088528 -0.019629
44 C 3 XZ 0.380074 0.507679 0.000000 0.000000 0.000000
45 C 3 YZ 0.105318 0.363241 0.000000 0.000000 0.000000
46 C 4 S 0.000000 0.000000 0.017773 -0.406993 0.286383
47 C 4 S 0.000000 0.000000 0.034945 -0.800221 0.512443
48 C 4 S 0.000000 0.000000 -0.145423 3.330114 -5.337788
49 C 4 X 0.000000 0.000000 0.097834 0.004272 0.000000
50 C 4 Y 0.000000 0.000000 -0.013996 0.320493 -0.461974
51 C 4 Z -0.014262 0.000392 0.000000 0.000000 0.000000
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53 C 4 Y 0.000000 0.000000 -0.063196 1.447162 -2.655957
54 C 4 Z 0.000822 -0.000023 0.000000 0.000000 0.000000
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56 C 4 YY 0.000000 0.000000 -0.018843 0.431499 -0.178822
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62 C 5 S 0.000000 0.000000 0.675539 0.430374 -0.512443
63 C 5 S 0.000000 0.000000 -2.811252 -1.790997 5.337789
64 C 5 X 0.000000 0.000000 0.208001 0.190570 -0.400081
65 C 5 Y 0.000000 0.000000 -0.180846 -0.014658 0.230987
66 C 5 Z 0.006792 -0.012547 0.000000 0.000000 0.000000
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68 C 5 Y 0.000000 0.000000 -0.935192 0.119967 1.327978
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71 C 5 YY 0.000000 0.000000 -0.089364 -0.021504 0.208265
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73 C 5 XY 0.000000 0.000000 0.204675 0.106776 0.019629
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77 C 6 S 0.000000 0.000000 -0.710484 0.369847 0.512443
78 C 6 S 0.000000 0.000000 2.956675 -1.539117 -5.337789
79 C 6 X 0.000000 0.000000 -0.223822 0.171712 0.400081
80 C 6 Y 0.000000 0.000000 -0.181436 -0.001162 0.230987
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82 C 6 X 0.000000 0.000000 -0.951808 0.888390 2.300126
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84 C 6 Z -0.000431 -0.000701 0.000000 0.000000 0.000000
85 C 6 XX 0.000000 0.000000 0.267312 -0.172836 -0.188637
86 C 6 YY 0.000000 0.000000 0.090898 -0.013633 -0.208265
87 C 6 ZZ 0.000000 0.000000 -0.358210 0.186468 0.396902
88 C 6 XY 0.000000 0.000000 0.213204 -0.088528 0.019629
89 C 6 XZ -0.380074 -0.507679 0.000000 0.000000 0.000000
90 C 6 YZ -0.105318 -0.363241 0.000000 0.000000 0.000000
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92 H 7 S 0.000000 0.000000 -0.491636 -0.313212 -0.715384
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94 H 7 Y 0.000000 0.000000 0.116698 0.246957 0.177727
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99 H 8 Y 0.000000 0.000000 0.137781 -0.235844 0.177727
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108 H 10 X 0.000000 0.000000 0.382767 0.144197 -0.307833
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101 102 103 104 105
2.5032 2.5688 2.7160 2.7699 2.7699
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2 C 1 S 0.000000 0.000000 0.420613 0.000737 -0.367724
3 C 1 S 0.000000 0.000000 0.402544 -0.007929 3.955496
4 C 1 X 0.000000 0.000000 -0.000000 -0.499662 -0.001002
5 C 1 Y 0.000000 0.000000 0.472969 -0.000830 0.413853
6 C 1 Z -0.000000 -0.098004 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.281099 0.002465 -1.229766
9 C 1 Z -0.000000 -0.018326 0.000000 0.000000 0.000000
10 C 1 XX 0.000000 0.000000 -0.226584 -0.001027 0.512370
11 C 1 YY 0.000000 0.000000 0.349572 -0.000287 0.143140
12 C 1 ZZ 0.000000 0.000000 -0.122988 0.001314 -0.655510
13 C 1 XY 0.000000 0.000000 -0.000000 -0.337815 -0.000677
14 C 1 XZ 0.777877 -0.000000 0.000000 0.000000 0.000000
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18 C 2 S 0.000000 0.000000 0.402545 -3.421596 -1.984615
19 C 2 X 0.000000 0.000000 -0.409603 0.435379 -0.036284
20 C 2 Y 0.000000 0.000000 0.236485 0.038115 -0.478135
21 C 2 Z 0.000000 0.098004 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 0.140550 0.811397 -0.173382
24 C 2 Z 0.000000 0.018326 0.000000 0.000000 0.000000
25 C 2 XX 0.000000 0.000000 0.205533 -0.330788 0.101031
26 C 2 YY 0.000000 0.000000 -0.082545 -0.236243 -0.429924
27 C 2 ZZ 0.000000 0.000000 -0.122988 0.567031 0.328893
28 C 2 XY 0.000000 0.000000 -0.288078 -0.244443 0.053481
29 C 2 XZ 0.388938 0.551989 0.000000 0.000000 0.000000
30 C 2 YZ 0.673661 -0.318691 0.000000 0.000000 0.000000
31 C 3 S 0.000000 0.000000 0.181827 -0.215385 0.123778
32 C 3 S 0.000000 0.000000 0.420613 -0.318826 0.183223
33 C 3 S 0.000000 0.000000 0.402545 3.429525 -1.970881
34 C 3 X 0.000000 0.000000 -0.409603 -0.435230 -0.038029
35 C 3 Y 0.000000 0.000000 -0.236485 0.036198 0.478284
36 C 3 Z -0.000000 -0.098004 0.000000 0.000000 0.000000
37 C 3 X 0.000000 0.000000 -0.243439 0.763134 -0.809520
38 C 3 Y 0.000000 0.000000 -0.140550 0.810696 0.176634
39 C 3 Z -0.000000 -0.018326 0.000000 0.000000 0.000000
40 C 3 XX 0.000000 0.000000 0.205533 0.330380 0.102356
41 C 3 YY 0.000000 0.000000 -0.082545 0.237965 -0.428973
42 C 3 ZZ 0.000000 0.000000 -0.122988 -0.568345 0.326617
43 C 3 XY 0.000000 0.000000 0.288078 -0.244227 -0.054460
44 C 3 XZ -0.388938 -0.551989 0.000000 0.000000 0.000000
45 C 3 YZ 0.673661 -0.318691 0.000000 0.000000 0.000000
46 C 4 S 0.000000 0.000000 0.181827 0.000498 -0.248418
47 C 4 S 0.000000 0.000000 0.420613 0.000737 -0.367724
48 C 4 S 0.000000 0.000000 0.402544 -0.007929 3.955496
49 C 4 X 0.000000 0.000000 0.000000 0.499662 0.001002
50 C 4 Y 0.000000 0.000000 -0.472969 0.000830 -0.413853
51 C 4 Z -0.000000 0.098004 0.000000 0.000000 0.000000
52 C 4 X 0.000000 0.000000 0.000000 0.643266 0.001289
53 C 4 Y 0.000000 0.000000 -0.281099 -0.002465 1.229766
54 C 4 Z -0.000000 0.018326 0.000000 0.000000 0.000000
55 C 4 XX 0.000000 0.000000 -0.226584 -0.001027 0.512370
56 C 4 YY 0.000000 0.000000 0.349572 -0.000287 0.143140
57 C 4 ZZ 0.000000 0.000000 -0.122988 0.001314 -0.655510
58 C 4 XY 0.000000 0.000000 -0.000000 -0.337815 -0.000677
59 C 4 XZ -0.777877 -0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.637382 0.000000 0.000000 0.000000
61 C 5 S 0.000000 0.000000 0.181827 0.214887 0.124640
62 C 5 S 0.000000 0.000000 0.420613 0.318089 0.184500
63 C 5 S 0.000000 0.000000 0.402545 -3.421596 -1.984615
64 C 5 X 0.000000 0.000000 0.409603 -0.435379 0.036284
65 C 5 Y 0.000000 0.000000 -0.236485 -0.038115 0.478135
66 C 5 Z 0.000000 -0.098004 0.000000 0.000000 0.000000
67 C 5 X 0.000000 0.000000 0.243439 0.759882 0.812573
68 C 5 Y 0.000000 0.000000 -0.140550 -0.811397 0.173382
69 C 5 Z 0.000000 -0.018326 0.000000 0.000000 0.000000
70 C 5 XX 0.000000 0.000000 0.205533 -0.330788 0.101031
71 C 5 YY 0.000000 0.000000 -0.082545 -0.236243 -0.429924
72 C 5 ZZ 0.000000 0.000000 -0.122988 0.567031 0.328893
73 C 5 XY 0.000000 0.000000 -0.288078 -0.244443 0.053481
74 C 5 XZ -0.388938 0.551989 0.000000 0.000000 0.000000
75 C 5 YZ -0.673661 -0.318691 0.000000 0.000000 0.000000
76 C 6 S 0.000000 0.000000 0.181827 -0.215385 0.123778
77 C 6 S 0.000000 0.000000 0.420613 -0.318826 0.183223
78 C 6 S 0.000000 0.000000 0.402545 3.429525 -1.970881
79 C 6 X 0.000000 0.000000 0.409603 0.435230 0.038029
80 C 6 Y 0.000000 0.000000 0.236485 -0.036198 -0.478284
81 C 6 Z -0.000000 0.098004 0.000000 0.000000 0.000000
82 C 6 X 0.000000 0.000000 0.243439 -0.763134 0.809520
83 C 6 Y 0.000000 0.000000 0.140550 -0.810696 -0.176634
84 C 6 Z -0.000000 0.018326 0.000000 0.000000 0.000000
85 C 6 XX 0.000000 0.000000 0.205533 0.330380 0.102356
86 C 6 YY 0.000000 0.000000 -0.082545 0.237965 -0.428973
87 C 6 ZZ 0.000000 0.000000 -0.122988 -0.568345 0.326617
88 C 6 XY 0.000000 0.000000 0.288078 -0.244227 -0.054460
89 C 6 XZ 0.388938 -0.551989 0.000000 0.000000 0.000000
90 C 6 YZ -0.673661 -0.318691 0.000000 0.000000 0.000000
91 H 7 S 0.000000 0.000000 -0.645935 0.407860 0.236569
92 H 7 S 0.000000 0.000000 -0.290239 -0.022161 -0.012854
93 H 7 X 0.000000 0.000000 -0.584685 0.276490 0.375539
94 H 7 Y 0.000000 0.000000 0.337568 -0.375296 0.155001
95 H 7 Z 0.000000 0.385868 0.000000 0.000000 0.000000
96 H 8 S 0.000000 0.000000 -0.645935 -0.408805 0.234932
97 H 8 S 0.000000 0.000000 -0.290239 0.022212 -0.012765
98 H 8 X 0.000000 0.000000 -0.584685 -0.277993 0.374428
99 H 8 Y 0.000000 0.000000 -0.337568 -0.374671 -0.156504
100 H 8 Z -0.000000 -0.385868 0.000000 0.000000 0.000000
101 H 9 S 0.000000 0.000000 -0.645935 0.000945 -0.471502
102 H 9 S 0.000000 0.000000 -0.290239 -0.000051 0.025619
103 H 9 X 0.000000 0.000000 -0.000000 -0.372249 -0.000746
104 H 9 Y 0.000000 0.000000 -0.675136 0.000990 -0.493738
105 H 9 Z 0.000000 0.385868 0.000000 0.000000 0.000000
106 H 10 S 0.000000 0.000000 -0.645935 0.407860 0.236569
107 H 10 S 0.000000 0.000000 -0.290239 -0.022161 -0.012854
108 H 10 X 0.000000 0.000000 0.584685 -0.276490 -0.375539
109 H 10 Y 0.000000 0.000000 -0.337568 0.375296 -0.155001
110 H 10 Z 0.000000 -0.385868 0.000000 0.000000 0.000000
111 H 11 S 0.000000 0.000000 -0.645935 -0.408805 0.234932
112 H 11 S 0.000000 0.000000 -0.290239 0.022212 -0.012765
113 H 11 X 0.000000 0.000000 0.584685 0.277993 -0.374428
114 H 11 Y 0.000000 0.000000 0.337568 0.374671 0.156504
115 H 11 Z -0.000000 0.385868 0.000000 0.000000 0.000000
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118 H 12 X 0.000000 0.000000 0.000000 0.372249 0.000746
119 H 12 Y 0.000000 0.000000 0.675136 -0.000990 0.493738
120 H 12 Z 0.000000 -0.385868 0.000000 0.000000 0.000000
106 107 108 109 110
2.7994 2.7994 2.9762 2.9762 3.0084
A A A A A
1 C 1 S 0.108034 -0.000468 0.000495 -0.494230 -0.219867
2 C 1 S 0.277842 -0.001203 0.001006 -1.004607 -0.210144
3 C 1 S 0.562037 -0.002433 -0.001388 1.386475 10.804542
4 C 1 X 0.000923 0.213268 0.208332 0.000209 0.000000
5 C 1 Y 0.799671 -0.003462 -0.000197 0.196721 0.011287
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X 0.000222 0.051367 -1.061552 -0.001063 -0.000000
8 C 1 Y 0.512431 -0.002218 0.000125 -0.125042 -5.042862
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.304171 0.001317 -0.000323 0.323182 0.734110
11 C 1 YY 0.548670 -0.002375 0.000251 -0.250664 0.085328
12 C 1 ZZ -0.244499 0.001059 0.000073 -0.072519 -0.819438
13 C 1 XY -0.001142 -0.263712 -1.004605 -0.001006 -0.000000
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16 C 2 S 0.053612 -0.093794 0.428262 -0.246686 0.219868
17 C 2 S 0.137879 -0.241219 0.870518 -0.501432 0.210146
18 C 2 S 0.278911 -0.487955 -1.201403 0.692013 -10.804545
19 C 2 X -0.251093 0.654170 0.199619 0.005227 0.009775
20 C 2 Y 0.358769 -0.255478 0.004822 0.205435 -0.005644
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X -0.197927 0.398029 -0.358758 -0.405889 -4.367246
23 C 2 Y 0.165769 -0.200368 -0.404696 -0.827825 2.521432
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.338186 -0.193092 0.468967 0.599378 -0.247524
26 C 2 YY -0.216854 -0.019179 -0.531806 -0.563183 -0.571914
27 C 2 ZZ -0.121333 0.212271 0.062838 -0.036195 0.819438
28 C 2 XY -0.097135 0.435648 0.002090 0.578470 -0.324392
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
31 C 3 S -0.054422 -0.093326 0.427768 0.247543 -0.219868
32 C 3 S -0.139963 -0.240017 0.869512 0.503174 -0.210146
33 C 3 S -0.283126 -0.485522 -1.200015 -0.694417 10.804545
34 C 3 X 0.256748 0.651971 0.199629 -0.004828 -0.009775
35 C 3 Y 0.360968 0.252362 -0.005233 0.205424 -0.005644
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.201366 0.396301 -0.359570 0.405170 4.367246
38 C 3 Y 0.167497 0.198925 0.406352 -0.827014 2.521432
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.339846 -0.190157 0.470166 -0.598438 0.247524
41 C 3 YY 0.216679 -0.021056 -0.532932 0.562118 0.571914
42 C 3 ZZ 0.123166 0.211213 0.062766 0.036320 -0.819438
43 C 3 XY -0.100904 -0.434790 -0.003248 0.578465 -0.324392
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
46 C 4 S -0.108034 0.000468 -0.000495 0.494230 0.219867
47 C 4 S -0.277842 0.001203 -0.001006 1.004607 0.210144
48 C 4 S -0.562037 0.002433 0.001388 -1.386475 -10.804542
49 C 4 X 0.000923 0.213268 0.208332 0.000209 0.000000
50 C 4 Y 0.799671 -0.003462 -0.000197 0.196721 0.011287
51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 C 4 X 0.000222 0.051367 -1.061552 -0.001063 -0.000000
53 C 4 Y 0.512431 -0.002218 0.000125 -0.125042 -5.042862
54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 C 4 XX 0.304171 -0.001317 0.000323 -0.323182 -0.734110
56 C 4 YY -0.548670 0.002375 -0.000251 0.250664 -0.085328
57 C 4 ZZ 0.244499 -0.001059 -0.000073 0.072519 0.819438
58 C 4 XY 0.001142 0.263712 1.004605 0.001006 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 C 5 S -0.053612 0.093794 -0.428262 0.246686 -0.219868
62 C 5 S -0.137879 0.241219 -0.870518 0.501432 -0.210146
63 C 5 S -0.278911 0.487955 1.201403 -0.692013 10.804545
64 C 5 X -0.251093 0.654170 0.199619 0.005227 0.009775
65 C 5 Y 0.358769 -0.255478 0.004822 0.205435 -0.005644
66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 C 5 X -0.197927 0.398029 -0.358758 -0.405889 -4.367246
68 C 5 Y 0.165769 -0.200368 -0.404696 -0.827825 2.521432
69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 C 5 XX -0.338186 0.193092 -0.468967 -0.599378 0.247524
71 C 5 YY 0.216854 0.019179 0.531806 0.563183 0.571914
72 C 5 ZZ 0.121333 -0.212271 -0.062838 0.036195 -0.819438
73 C 5 XY 0.097135 -0.435648 -0.002090 -0.578470 0.324392
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 C 6 S 0.054422 0.093326 -0.427768 -0.247543 0.219868
77 C 6 S 0.139963 0.240017 -0.869512 -0.503174 0.210146
78 C 6 S 0.283126 0.485522 1.200015 0.694417 -10.804545
79 C 6 X 0.256748 0.651971 0.199629 -0.004828 -0.009775
80 C 6 Y 0.360968 0.252362 -0.005233 0.205424 -0.005644
81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
82 C 6 X 0.201366 0.396301 -0.359570 0.405170 4.367246
83 C 6 Y 0.167497 0.198925 0.406352 -0.827014 2.521432
84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
85 C 6 XX 0.339846 0.190157 -0.470166 0.598438 -0.247524
86 C 6 YY -0.216679 0.021056 0.532932 -0.562118 -0.571914
87 C 6 ZZ -0.123166 -0.211213 -0.062766 -0.036320 0.819438
88 C 6 XY 0.100904 0.434790 0.003248 -0.578465 0.324392
89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.467494 0.817881 -0.131214 0.075582 0.268445
92 H 7 S -0.236451 0.413670 -0.009190 0.005292 -0.816868
93 H 7 X -0.364423 0.700771 -0.028291 0.360160 0.432392
94 H 7 Y 0.273295 -0.368640 0.359799 0.388338 -0.249642
95 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
96 H 8 S 0.474558 0.813802 -0.131063 -0.075845 -0.268445
97 H 8 S 0.240024 0.411607 -0.009179 -0.005311 0.816868
98 H 8 X 0.370477 0.697590 -0.027570 -0.360216 -0.432392
99 H 8 Y 0.276477 0.366260 -0.360576 0.387617 -0.249642
100 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
101 H 9 S 0.942053 -0.004078 0.000152 -0.151425 0.268445
102 H 9 S 0.476474 -0.002063 0.000011 -0.010606 -0.816868
103 H 9 X 0.000272 0.062739 0.595932 0.000596 0.000000
104 H 9 Y 0.911328 -0.003945 0.000236 -0.235884 0.499284
105 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
106 H 10 S 0.467494 -0.817881 0.131214 -0.075582 -0.268445
107 H 10 S 0.236451 -0.413670 0.009190 -0.005292 0.816868
108 H 10 X -0.364423 0.700771 -0.028291 0.360160 0.432392
109 H 10 Y 0.273295 -0.368640 0.359799 0.388338 -0.249642
110 H 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000
111 H 11 S -0.474558 -0.813802 0.131063 0.075845 0.268445
112 H 11 S -0.240024 -0.411607 0.009179 0.005311 -0.816868
113 H 11 X 0.370477 0.697590 -0.027570 -0.360216 -0.432392
114 H 11 Y 0.276477 0.366260 -0.360576 0.387617 -0.249642
115 H 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
116 H 12 S -0.942053 0.004078 -0.000152 0.151425 -0.268445
117 H 12 S -0.476474 0.002063 -0.000011 0.010606 0.816868
118 H 12 X 0.000272 0.062739 0.595932 0.000596 0.000000
119 H 12 Y 0.911328 -0.003945 0.000236 -0.235884 0.499284
120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
111 112 113 114
3.1448 3.2886 3.2886 4.0472
A A A A
1 C 1 S 0.000000 0.097451 0.000065 -0.148281
2 C 1 S 0.000000 0.261357 0.000175 -0.242243
3 C 1 S -0.000000 0.736342 0.000494 1.954190
4 C 1 X -0.561893 -0.000226 0.336776 0.000000
5 C 1 Y -0.000000 0.493036 0.000331 0.349953
6 C 1 Z 0.000000 0.000000 0.000000 0.000000
7 C 1 X 1.953733 0.000019 -0.028940 0.000000
8 C 1 Y -0.000000 0.330499 0.000222 -0.506120
9 C 1 Z 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.000000 -0.923121 -0.000620 -1.187868
11 C 1 YY -0.000000 1.234942 0.000829 1.410990
12 C 1 ZZ 0.000000 -0.311821 -0.000209 -0.223122
13 C 1 XY 0.952971 -0.000196 0.291789 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000
16 C 2 S -0.000000 -0.048669 -0.084428 0.148281
17 C 2 S -0.000000 -0.130526 -0.226429 0.242243
18 C 2 S 0.000000 -0.367743 -0.637938 -1.954190
19 C 2 X -0.280947 0.359127 0.285824 0.303068
20 C 2 Y -0.486613 0.129565 -0.359232 -0.174976
21 C 2 Z 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.976867 0.130407 0.255198 -0.438313
23 C 2 Y 1.691983 -0.104243 -0.130648 0.253060
24 C 2 Z 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.714728 -0.536905 -0.493197 -0.761275
26 C 2 YY 0.714728 0.381176 0.223047 0.538154
27 C 2 ZZ -0.000000 0.155729 0.270150 0.223122
28 C 2 XY -0.476486 0.412491 1.007693 1.299429
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000
31 C 3 S 0.000000 -0.048782 0.084362 -0.148281
32 C 3 S 0.000000 -0.130830 0.226254 -0.242243
33 C 3 S -0.000000 -0.368599 0.637443 1.954190
34 C 3 X 0.280947 0.359511 -0.285341 -0.303068
35 C 3 Y -0.486613 -0.129082 -0.359406 -0.174976
36 C 3 Z 0.000000 0.000000 0.000000 0.000000
37 C 3 X -0.976867 0.130750 -0.255022 0.438313
38 C 3 Y 1.691983 0.104418 -0.130508 0.253060
39 C 3 Z 0.000000 0.000000 0.000000 0.000000
40 C 3 XX 0.714728 -0.537567 0.492475 0.761275
41 C 3 YY -0.714728 0.381475 -0.222535 -0.538154
42 C 3 ZZ 0.000000 0.156092 -0.269940 -0.223122
43 C 3 XY -0.476486 -0.413844 1.007138 1.299429
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000
46 C 4 S 0.000000 0.097451 0.000065 0.148281
47 C 4 S 0.000000 0.261357 0.000175 0.242243
48 C 4 S -0.000000 0.736342 0.000494 -1.954190
49 C 4 X 0.561893 0.000226 -0.336776 0.000000
50 C 4 Y 0.000000 -0.493036 -0.000331 0.349953
51 C 4 Z 0.000000 0.000000 0.000000 0.000000
52 C 4 X -1.953733 -0.000019 0.028940 -0.000000
53 C 4 Y 0.000000 -0.330499 -0.000222 -0.506120
54 C 4 Z 0.000000 0.000000 0.000000 0.000000
55 C 4 XX 0.000000 -0.923121 -0.000620 1.187868
56 C 4 YY -0.000000 1.234942 0.000829 -1.410990
57 C 4 ZZ 0.000000 -0.311821 -0.000209 0.223122
58 C 4 XY 0.952971 -0.000196 0.291789 -0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000
61 C 5 S -0.000000 -0.048669 -0.084428 -0.148281
62 C 5 S -0.000000 -0.130526 -0.226429 -0.242243
63 C 5 S 0.000000 -0.367743 -0.637938 1.954190
64 C 5 X 0.280947 -0.359127 -0.285824 0.303068
65 C 5 Y 0.486613 -0.129565 0.359232 -0.174976
66 C 5 Z 0.000000 0.000000 0.000000 0.000000
67 C 5 X -0.976867 -0.130407 -0.255198 -0.438313
68 C 5 Y -1.691983 0.104243 0.130648 0.253060
69 C 5 Z 0.000000 0.000000 0.000000 0.000000
70 C 5 XX -0.714728 -0.536905 -0.493197 0.761275
71 C 5 YY 0.714728 0.381176 0.223047 -0.538154
72 C 5 ZZ -0.000000 0.155729 0.270150 -0.223122
73 C 5 XY -0.476486 0.412491 1.007693 -1.299429
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000000 0.000000 0.000000 0.000000
76 C 6 S 0.000000 -0.048782 0.084362 0.148281
77 C 6 S 0.000000 -0.130830 0.226254 0.242243
78 C 6 S -0.000000 -0.368599 0.637443 -1.954190
79 C 6 X -0.280947 -0.359511 0.285341 -0.303068
80 C 6 Y 0.486613 0.129082 0.359406 -0.174976
81 C 6 Z 0.000000 0.000000 0.000000 0.000000
82 C 6 X 0.976867 -0.130750 0.255022 0.438313
83 C 6 Y -1.691983 -0.104418 0.130508 0.253060
84 C 6 Z 0.000000 0.000000 0.000000 0.000000
85 C 6 XX 0.714728 -0.537567 0.492475 -0.761275
86 C 6 YY -0.714728 0.381475 -0.222535 0.538154
87 C 6 ZZ 0.000000 0.156092 -0.269940 0.223122
88 C 6 XY -0.476486 -0.413844 1.007138 -1.299429
89 C 6 XZ 0.000000 0.000000 0.000000 0.000000
90 C 6 YZ 0.000000 0.000000 0.000000 0.000000
91 H 7 S -0.000000 0.584512 1.013976 1.041593
92 H 7 S 0.000000 0.139751 0.242431 -0.011461
93 H 7 X -0.252536 0.247921 0.655590 0.535874
94 H 7 Y -0.437405 -0.368474 -0.248609 -0.309387
95 H 7 Z 0.000000 0.000000 0.000000 0.000000
96 H 8 S 0.000000 0.585873 -1.013190 -1.041593
97 H 8 S -0.000000 0.140076 -0.242243 0.011461
98 H 8 X 0.252536 0.248801 -0.655256 -0.535874
99 H 8 Y -0.437405 0.368807 -0.248114 -0.309387
100 H 8 Z 0.000000 0.000000 0.000000 0.000000
101 H 9 S 0.000000 -1.170385 -0.000786 1.041592
102 H 9 S 0.000000 -0.279827 -0.000188 -0.011461
103 H 9 X 0.505072 -0.000151 0.225249 -0.000000
104 H 9 Y 0.000000 -0.798814 -0.000536 0.618774
105 H 9 Z 0.000000 0.000000 0.000000 0.000000
106 H 10 S -0.000000 0.584512 1.013976 -1.041593
107 H 10 S 0.000000 0.139751 0.242431 0.011461
108 H 10 X 0.252536 -0.247921 -0.655590 0.535874
109 H 10 Y 0.437405 0.368474 0.248609 -0.309387
110 H 10 Z 0.000000 0.000000 0.000000 0.000000
111 H 11 S 0.000000 0.585873 -1.013190 1.041593
112 H 11 S -0.000000 0.140076 -0.242243 -0.011461
113 H 11 X -0.252536 -0.248801 0.655256 -0.535874
114 H 11 Y 0.437405 -0.368807 0.248114 -0.309387
115 H 11 Z 0.000000 0.000000 0.000000 0.000000
116 H 12 S 0.000000 -1.170385 -0.000786 -1.041592
117 H 12 S 0.000000 -0.279827 -0.000188 0.011461
118 H 12 X -0.505072 0.000151 -0.225249 -0.000000
119 H 12 Y -0.000000 0.798814 0.000536 0.618774
120 H 12 Z 0.000000 0.000000 0.000000 0.000000
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.90 TOTAL CPU TIME = 5.3 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 96.17%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00430 1.86686
2 C 1 S 0.66229 0.47734
3 C 1 S 0.43192 0.26752
4 C 1 X 0.75699 0.66410
5 C 1 Y 0.72294 0.63829
6 C 1 Z 0.52789 0.47358
7 C 1 X 0.19284 0.29438
8 C 1 Y 0.19624 0.35561
9 C 1 Z 0.44556 0.46436
10 C 1 XX 0.00423 0.19591
11 C 1 YY 0.03222 0.19060
12 C 1 ZZ 0.02396 0.08468
13 C 1 XY 0.01527 0.05673
14 C 1 XZ 0.00551 0.03534
15 C 1 YZ 0.00000 0.00897
16 C 2 S 2.00430 1.86792
17 C 2 S 0.66229 0.47842
18 C 2 S 0.43192 0.26798
19 C 2 X 0.73145 0.64226
20 C 2 Y 0.74848 0.66231
21 C 2 Z 0.52789 0.47358
22 C 2 X 0.19539 0.33934
23 C 2 Y 0.19369 0.30916
24 C 2 Z 0.44556 0.46436
25 C 2 XX 0.00423 0.18384
26 C 2 YY 0.02603 0.18895
27 C 2 ZZ 0.03015 0.08492
28 C 2 XY 0.00795 0.07731
29 C 2 XZ 0.01283 0.01556
30 C 2 YZ 0.00000 0.02875
31 C 3 S 2.00430 1.86792
32 C 3 S 0.66229 0.47842
33 C 3 S 0.43192 0.26798
34 C 3 X 0.73145 0.64226
35 C 3 Y 0.74848 0.66231
36 C 3 Z 0.52789 0.47358
37 C 3 X 0.19539 0.33934
38 C 3 Y 0.19369 0.30916
39 C 3 Z 0.44556 0.46436
40 C 3 XX 0.00423 0.18384
41 C 3 YY 0.02603 0.18895
42 C 3 ZZ 0.03015 0.08492
43 C 3 XY 0.00795 0.07731
44 C 3 XZ 0.01283 0.01556
45 C 3 YZ 0.00000 0.02875
46 C 4 S 2.00430 1.86686
47 C 4 S 0.66229 0.47734
48 C 4 S 0.43192 0.26752
49 C 4 X 0.75699 0.66410
50 C 4 Y 0.72294 0.63829
51 C 4 Z 0.52789 0.47358
52 C 4 X 0.19284 0.29438
53 C 4 Y 0.19624 0.35561
54 C 4 Z 0.44556 0.46436
55 C 4 XX 0.00423 0.19591
56 C 4 YY 0.03222 0.19060
57 C 4 ZZ 0.02396 0.08468
58 C 4 XY 0.01527 0.05673
59 C 4 XZ 0.00551 0.03534
60 C 4 YZ 0.00000 0.00897
61 C 5 S 2.00430 1.86792
62 C 5 S 0.66229 0.47842
63 C 5 S 0.43192 0.26798
64 C 5 X 0.73145 0.64226
65 C 5 Y 0.74848 0.66231
66 C 5 Z 0.52789 0.47358
67 C 5 X 0.19539 0.33934
68 C 5 Y 0.19369 0.30916
69 C 5 Z 0.44556 0.46436
70 C 5 XX 0.00423 0.18384
71 C 5 YY 0.02603 0.18895
72 C 5 ZZ 0.03015 0.08492
73 C 5 XY 0.00795 0.07731
74 C 5 XZ 0.01283 0.01556
75 C 5 YZ 0.00000 0.02875
76 C 6 S 2.00430 1.86792
77 C 6 S 0.66229 0.47842
78 C 6 S 0.43192 0.26798
79 C 6 X 0.73145 0.64226
80 C 6 Y 0.74848 0.66231
81 C 6 Z 0.52789 0.47358
82 C 6 X 0.19539 0.33934
83 C 6 Y 0.19369 0.30916
84 C 6 Z 0.44556 0.46436
85 C 6 XX 0.00423 0.18384
86 C 6 YY 0.02603 0.18895
87 C 6 ZZ 0.03015 0.08492
88 C 6 XY 0.00795 0.07731
89 C 6 XZ 0.01283 0.01556
90 C 6 YZ 0.00000 0.02875
91 H 7 S 0.76347 0.59969
92 H 7 S 0.18254 0.24420
93 H 7 X 0.01763 0.03386
94 H 7 Y 0.00844 0.02087
95 H 7 Z 0.00576 0.01775
96 H 8 S 0.76347 0.59969
97 H 8 S 0.18254 0.24420
98 H 8 X 0.01763 0.03386
99 H 8 Y 0.00844 0.02087
100 H 8 Z 0.00576 0.01775
101 H 9 S 0.76347 0.60554
102 H 9 S 0.18254 0.24467
103 H 9 X 0.00385 0.01492
104 H 9 Y 0.02223 0.04078
105 H 9 Z 0.00576 0.01775
106 H 10 S 0.76347 0.59969
107 H 10 S 0.18254 0.24420
108 H 10 X 0.01763 0.03386
109 H 10 Y 0.00844 0.02087
110 H 10 Z 0.00576 0.01775
111 H 11 S 0.76347 0.59969
112 H 11 S 0.18254 0.24420
113 H 11 X 0.01763 0.03386
114 H 11 Y 0.00844 0.02087
115 H 11 Z 0.00576 0.01775
116 H 12 S 0.76347 0.60554
117 H 12 S 0.18254 0.24467
118 H 12 X 0.00385 0.01492
119 H 12 Y 0.02223 0.04078
120 H 12 Z 0.00576 0.01775
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.6866582
2 0.5573714 4.6866582
3 -0.0518010 0.5573714 4.6866582
4 -0.0374340 -0.0518010 0.5573714 4.6866582
5 -0.0518010 -0.0374340 -0.0518010 0.5573714 4.6866582
6 0.5573714 -0.0518010 -0.0374340 -0.0518010 0.5573714
7 -0.0359499 0.4219617 -0.0359499 0.0060834 -0.0004303
8 0.0060835 -0.0359499 0.4219617 -0.0359499 0.0060835
9 -0.0004303 0.0060835 -0.0359499 0.4219617 -0.0359499
10 0.0060834 -0.0004303 0.0060835 -0.0359499 0.4219617
11 -0.0359499 0.0060835 -0.0004303 0.0060835 -0.0359499
12 0.4219617 -0.0359499 0.0060835 -0.0004303 0.0060835
6 7 8 9 10
6 4.6866582
7 0.0060835 0.6343552
8 -0.0004303 -0.0090019 0.6343552
9 0.0060835 -0.0001767 -0.0090019 0.6343552
10 -0.0359499 0.0000400 -0.0001767 -0.0090019 0.6343552
11 0.4219617 -0.0001767 0.0000400 -0.0001767 -0.0090019
12 -0.0359499 -0.0090019 -0.0001767 0.0000400 -0.0001767
11 12
11 0.6343552
12 -0.0090019 0.6343552
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 6.022163 -0.022163 6.074270 -0.074270
2 C 6.022163 -0.022163 6.084661 -0.084661
3 C 6.022163 -0.022163 6.084661 -0.084661
4 C 6.022163 -0.022163 6.074270 -0.074270
5 C 6.022163 -0.022163 6.084661 -0.084661
6 C 6.022163 -0.022163 6.084661 -0.084661
7 H 0.977837 0.022163 0.916376 0.083624
8 H 0.977837 0.022163 0.916376 0.083624
9 H 0.977837 0.022163 0.923655 0.076345
10 H 0.977837 0.022163 0.916376 0.083624
11 H 0.977837 0.022163 0.916376 0.083624
12 H 0.977837 0.022163 0.923655 0.076345
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
2 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
3 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
4 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
5 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
6 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
7 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
12 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.393 1.461 1 4 2.785 0.085 1 6 1.393 1.461
1 12 1.081 0.977 2 3 1.393 1.461 2 5 2.785 0.085
2 7 1.081 0.977 3 4 1.393 1.461 3 6 2.785 0.085
3 8 1.081 0.977 4 5 1.393 1.461 4 9 1.081 0.977
5 6 1.393 1.461 5 10 1.081 0.977 6 11 1.081 0.977
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.986 3.986 -0.000
2 C 3.986 3.986 0.000
3 C 3.986 3.986 -0.000
4 C 3.986 3.986 -0.000
5 C 3.986 3.986 0.000
6 C 3.986 3.986 -0.000
7 H 0.981 0.981 0.000
8 H 0.981 0.981 -0.000
9 H 0.981 0.981 -0.000
10 H 0.981 0.981 0.000
11 H 0.981 0.981 -0.000
12 H 0.981 0.981 -0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 -0.000000 0.000000 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-0.000000 0.000000 0.000000 0.000000
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 95.32%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CC(Q)
TOTAL NUMBER OF MOS = 114
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 = 114
TOTAL NUMBER OF MOLECULAR ORBITALS = 114
TOTAL NUMBER OF ATOMIC ORBITALS = 120
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 = -294.6611328257
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 94221842
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 1003442 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 94221842 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 871200 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 31495442 WORDS,
DISTRIBUTING 3 PASSES EACH CONTAINING 36 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 2.83 SECONDS.
PASS # 2 TOOK 3.68 SECONDS.
PASS # 3 TOOK 3.82 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4177297
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 10.53 TOTAL CPU TIME = 15.8 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 16.2 SECONDS, CPU UTILIZATION IS 97.96%
-----------------------
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
CCSD[T]
CCSD(T)
R-CCSD[T]
R-CCSD(T)
CR-CCSD[T]
CR-CCSD(T)
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
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 39443493 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 12899712 WORDS.
4177297 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
1900 [IJ|KL] TYPE, 40861 [AJ|KL] TYPE,
128129 [AB|IJ] TYPE, 235040 [IA|BJ] TYPE,
1468554 [AB|CI] TYPE, 2302813 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 2.45 TOTAL CPU TIME = 18.3 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 98.23%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 21031371 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.7942213866 CONV.: 1.3744E-02
ITER: 2 CCSD CORR. ENERGY: -0.8121737297 CONV.: -9.1477E-03
ITER: 3 CCSD CORR. ENERGY: -0.8142282229 CONV.: -2.6293E-03
ITER: 4 CCSD CORR. ENERGY: -0.8162367003 CONV.: 1.8573E-02
ITER: 5 CCSD CORR. ENERGY: -0.8163241970 CONV.: 1.8268E-02
ITER: 6 CCSD CORR. ENERGY: -0.8179137319 CONV.: 1.3075E-02
ITER: 7 CCSD CORR. ENERGY: -0.8215864644 CONV.: 6.4706E-04
ITER: 8 CCSD CORR. ENERGY: -0.8218266718 CONV.: 1.0433E-04
ITER: 9 CCSD CORR. ENERGY: -0.8217870574 CONV.: -1.4609E-05
ITER: 10 CCSD CORR. ENERGY: -0.8217885883 CONV.: -7.3651E-06
ITER: 11 CCSD CORR. ENERGY: -0.8217880275 CONV.: -1.9079E-06
ITER: 12 CCSD CORR. ENERGY: -0.8217885434 CONV.: -7.2058E-07
ITER: 13 CCSD CORR. ENERGY: -0.8217886923 CONV.: -1.4701E-07
ITER: 14 CCSD CORR. ENERGY: -0.8217887427 CONV.: -4.1904E-08
ITER: 15 CCSD CORR. ENERGY: -0.8217887538 CONV.: -4.1904E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.7823320521
CCSD CORRELATION ENERGY: -0.8217887538
T1 DIAGNOSTIC = 0.00980750
NORM OF THE T1 VECTOR= 0.05371787
NORM OF THE T2 VECTOR= 0.52039455
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS 0.023684 FOR I= 21 -> A= 41
T1 AMPLITUDE IS -0.023684 FOR I= 20 -> A= 40
T1 AMPLITUDE IS -0.017158 FOR I= 17 -> A= 38
T1 AMPLITUDE IS 0.009219 FOR I= 14 -> A= 35
T1 AMPLITUDE IS 0.009036 FOR I= 12 -> A= 36
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.088372 FOR I,J= 21 21 -> A,B= 22 22
T2 AMPLITUDE IS -0.088372 FOR I,J= 20 20 -> A,B= 23 23
T2 AMPLITUDE IS 0.052501 FOR I,J= 20 21 -> A,B= 22 23
T2 AMPLITUDE IS -0.039070 FOR I,J= 17 21 -> A,B= 22 30
T2 AMPLITUDE IS 0.039070 FOR I,J= 20 17 -> A,B= 30 23
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 81.21 TOTAL CPU TIME = 99.5 ( 1.7 MIN)
TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.30%
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 17882784 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 14817132 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 26882487 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15131007 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15444882 WORDS.
MEMORY USAGE BY WDEX: 14817132 NEEDED, 39999892 AVAILABLE
MEMORY USAGE BY INTQUAT2: 18709182 NEEDED, 39999892 AVAILABLE
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15129612 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15443487 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 4697802 WORDS.
MEMORY USAGE BY RANK1: 6642432 NEEDED, 39999892 AVAILABLE
MEMORY USAGE BY T2HPT2: 17514225 NEEDED, 39999892 AVAILABLE
MEMORY USAGE BY T2PPT2: 15568200 NEEDED, 39999892 AVAILABLE
MEMORY USAGE BY T2HHT3: 9840750 NEEDED, 39999892 AVAILABLE
MEMORY USAGE BY T2WWT3: 19709182 NEEDED, 39999892 AVAILABLE
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.29190375 WORDS
SUMMARY OF RESULTS
REFERENCE ENERGY: -230.7222449811
MBPT(2) ENERGY: -231.5045770331 CORR.E= -0.7823320521
CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538
CCSD[T] ENERGY: -231.5804698197 CORR.E= -0.8582248386
CCSD(T) ENERGY: -231.5797739196 CORR.E= -0.8575289386
R-CCSD[T] ENERGY: -231.5711846669 CORR.E= -0.8489396858
R-CCSD(T) ENERGY: -231.5706457581 CORR.E= -0.8484007771
CR-CCSD[T] ENERGY: -231.5684663994 CORR.E= -0.8462214183
CR-CCSD(T) ENERGY: -231.5679510449 CORR.E= -0.8457060638
R-CCSD[T] DENOMINATOR 1.3419828379
R-CCSD(T) DENOMINATOR 1.3430089273
CCSD(TQ),B ENERGY: -231.5800226873 CORR.E= -0.8577777063
R1-CCSD(TQ),A ENERGY: -231.5698779665 CORR.E= -0.8476329854
R1-CCSD(TQ),B ENERGY: -231.5698721480 CORR.E= -0.8476271670
R2-CCSD(TQ),A ENERGY: -231.5702396056 CORR.E= -0.8479946246
R2-CCSD(TQ),B ENERGY: -231.5700968675 CORR.E= -0.8478518864
CR-CCSD(TQ),A ENERGY: -231.5702513530 CORR.E= -0.8480063720
CR-CCSD(TQ),B ENERGY: -231.5701400000 CORR.E= -0.8478950189
CCSD(TQ),A DENOMINATOR 1.3890085061
CCSD(TQ),B DENOMINATOR 1.3928468528
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -231.5701400000
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
STEP CPU TIME = 2390.38 TOTAL CPU TIME = 2489.9 ( 41.5 MIN)
TOTAL WALL CLOCK TIME= 2507.1 SECONDS, CPU UTILIZATION IS 99.31%
39443601 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:37:14 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 2388.895 + 100.989 = 2489.885
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-9.local were:
-rw-rw-r-- 1 scemama scemama 223801 Jul 26 15:55 /state/partition1/1174820/benzene.dat
-rw-rw-r-- 1 scemama scemama 1176 Jul 26 15:55 /state/partition1/1174820/benzene.F05
-rw-rw-r-- 1 scemama scemama 151033424 Jul 26 15:55 /state/partition1/1174820/benzene.F08
-rw-rw-r-- 1 scemama scemama 50271560 Jul 26 15:55 /state/partition1/1174820/benzene.F09
-rw-rw-r-- 1 scemama scemama 2388560 Jul 26 16:37 /state/partition1/1174820/benzene.F10
-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:20 /state/partition1/1174820/benzene.F41
-rw-rw-r-- 1 scemama scemama 69192 Jul 26 16:20 /state/partition1/1174820/benzene.F42
-rw-rw-r-- 1 scemama scemama 7005690000 Jul 26 16:36 /state/partition1/1174820/benzene.F43
-rw-rw-r-- 1 scemama scemama 307524000 Jul 26 16:20 /state/partition1/1174820/benzene.F61
-rw-rw-r-- 1 scemama scemama 8549376 Jul 26 15:57 /state/partition1/1174820/benzene.F70
-rw-rw-r-- 1 scemama scemama 155793600 Jul 26 15:57 /state/partition1/1174820/benzene.F71
-rw-rw-r-- 1 scemama scemama 1698801984 Jul 26 15:55 /state/partition1/1174820/benzene.F72
-rw-rw-r-- 1 scemama scemama 44640 Jul 26 15:58 /state/partition1/1174820/benzene.F73
-rw-rw-r-- 1 scemama scemama 108977400 Jul 26 15:58 /state/partition1/1174820/benzene.F74
-rw-rw-r-- 1 scemama scemama 8558358480 Jul 26 15:59 /state/partition1/1174820/benzene.F75
-rw-rw-r-- 1 scemama scemama 10044000 Jul 26 15:59 /state/partition1/1174820/benzene.F76
-rw-rw-r-- 1 scemama scemama 386091360 Jul 26 15:59 /state/partition1/1174820/benzene.F77
-rw-rw-r-- 1 scemama scemama 124545600 Jul 26 16:20 /state/partition1/1174820/benzene.F79
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:57 /state/partition1/1174820/benzene.F85
-rw-rw-r-- 1 scemama scemama 598441608 Jul 26 16:20 /state/partition1/1174820/benzene.F86
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