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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-1-6.local
under operating system Linux at Mon Jul 26 16:34:41 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-6
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda5 261896396 61468 248508288 1% /state/partition1
GAMESS temporary binary files will be written to /state/partition1/1174835
GAMESS supplementary output files will be written to /state/partition1/1174835
Copying input file imidazole.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 imidazole
******************************************************
* GAMESS VERSION = 5 DEC 2014 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Mon Jul 26 16:34:42 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.22047002 1.09013818 0.00000000
INPUT CARD>C 6.0 -0.80762172 -0.85908302 0.00000000
INPUT CARD>C 6.0 0.55119348 -1.02135132 0.00000000
INPUT CARD>N 7.0 -1.00726640 0.50226832 0.00000000
INPUT CARD>N 7.0 1.18649703 0.20152884 0.00000000
INPUT CARD>H 1.0 0.34661972 2.15771096 0.00000000
INPUT CARD>H 1.0 -1.89181141 0.97423200 0.00000000
INPUT CARD>H 1.0 -1.62120791 -1.55873998 0.00000000
INPUT CARD>H 1.0 1.10425494 -1.94208619 0.00000000
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.4166279263 2.0600624490 0.0000000000
C 6.0 -1.5261837525 -1.6234315085 0.0000000000
C 6.0 1.0416046434 -1.9300741320 0.0000000000
N 7.0 -1.9034574926 0.9491494971 0.0000000000
N 7.0 2.2421542719 0.3808342862 0.0000000000
H 1.0 0.6550162927 4.0774824751 0.0000000000
H 1.0 -3.5750051853 1.8410315285 0.0000000000
H 1.0 -3.0636387190 -2.9455914483 0.0000000000
H 1.0 2.0867392572 -3.6700107436 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 N 5 N
1 C 0.0000000 2.2037323 * 2.1372332 * 1.3612229 * 1.3125680 *
2 C 2.2037323 * 0.0000000 1.3684699 * 1.3759126 * 2.2586295 *
3 C 2.1372332 * 1.3684699 * 0.0000000 2.1794986 * 1.3780590 *
4 N 1.3612229 * 1.3759126 * 2.1794986 * 0.0000000 2.2142814 *
5 N 1.3125680 * 2.2586295 * 1.3780590 * 2.2142814 * 0.0000000
6 H 1.0750002 * 3.2300649 3.1856377 2.1385738 * 2.1288594 *
7 H 2.1154591 * 2.1299087 * 3.1544612 1.0025815 * 3.1738073
8 H 3.2261948 1.0730528 * 2.2378817 * 2.1505068 * 3.3138729
9 H 3.1583952 2.1973093 * 1.0740715 * 3.2300761 2.1451921 *
6 H 7 H 8 H 9 H
1 C 1.0750002 * 2.1154591 * 3.2261948 3.1583952
2 C 3.2300649 2.1299087 * 1.0730528 * 2.1973093 *
3 C 3.1856377 3.1544612 2.2378817 * 1.0740715 *
4 N 2.1385738 * 1.0025815 * 2.1505068 * 3.2300761
5 N 2.1288594 * 3.1738073 3.3138729 2.1451921 *
6 H 0.0000000 2.5320340 * 4.2052768 4.1692143
7 H 2.5320340 * 0.0000000 2.5473856 * 4.1810675
8 H 4.2052768 2.5473856 * 0.0000000 2.7522903 *
9 H 4.1692143 4.1810675 2.7522903 * 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
N
19 S 67 9046.0000000 0.000699617413
19 S 68 1357.0000000 0.005386054630
19 S 69 309.3000000 0.027391021189
19 S 70 87.7300000 0.103150591982
19 S 71 28.5600000 0.278570663317
19 S 72 10.2100000 0.448294849454
19 S 73 3.8380000 0.278085928395
19 S 74 0.7466000 0.015431561233
20 S 75 9046.0000000 -0.000304990096
20 S 76 1357.0000000 -0.002408026379
20 S 77 309.3000000 -0.011944448725
20 S 78 87.7300000 -0.048925992909
20 S 79 28.5600000 -0.134472724725
20 S 80 10.2100000 -0.315112577700
20 S 81 3.8380000 -0.242857832550
20 S 82 0.7466000 1.094382206854
21 S 83 0.2248000 1.000000000000
22 P 84 13.5500000 0.058905676772
22 P 85 2.9170000 0.320461106714
22 P 86 0.7973000 0.753042061792
23 P 87 0.2185000 1.000000000000
24 D 88 0.8170000 1.000000000000
N
25 S 89 9046.0000000 0.000699617413
25 S 90 1357.0000000 0.005386054630
25 S 91 309.3000000 0.027391021189
25 S 92 87.7300000 0.103150591982
25 S 93 28.5600000 0.278570663317
25 S 94 10.2100000 0.448294849454
25 S 95 3.8380000 0.278085928395
25 S 96 0.7466000 0.015431561233
26 S 97 9046.0000000 -0.000304990096
26 S 98 1357.0000000 -0.002408026379
26 S 99 309.3000000 -0.011944448725
26 S 100 87.7300000 -0.048925992909
26 S 101 28.5600000 -0.134472724725
26 S 102 10.2100000 -0.315112577700
26 S 103 3.8380000 -0.242857832550
26 S 104 0.7466000 1.094382206854
27 S 105 0.2248000 1.000000000000
28 P 106 13.5500000 0.058905676772
28 P 107 2.9170000 0.320461106714
28 P 108 0.7973000 0.753042061792
29 P 109 0.2185000 1.000000000000
30 D 110 0.8170000 1.000000000000
H
31 S 111 13.0100000 0.033498726390
31 S 112 1.9620000 0.234800801174
31 S 113 0.4446000 0.813682957883
32 S 114 0.1220000 1.000000000000
33 P 115 0.7270000 1.000000000000
H
34 S 116 13.0100000 0.033498726390
34 S 117 1.9620000 0.234800801174
34 S 118 0.4446000 0.813682957883
35 S 119 0.1220000 1.000000000000
36 P 120 0.7270000 1.000000000000
H
37 S 121 13.0100000 0.033498726390
37 S 122 1.9620000 0.234800801174
37 S 123 0.4446000 0.813682957883
38 S 124 0.1220000 1.000000000000
39 P 125 0.7270000 1.000000000000
H
40 S 126 13.0100000 0.033498726390
40 S 127 1.9620000 0.234800801174
40 S 128 0.4446000 0.813682957883
41 S 129 0.1220000 1.000000000000
42 P 130 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 42
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 36
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
TOTAL NUMBER OF ATOMS = 9
THE NUCLEAR REPULSION ENERGY IS 163.5043614881
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 95 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
-------------------------------------------
EQUATION OF MOTION INPUT FOR EXCITED STATES
-------------------------------------------
OPTIONS FOR STATE SELECTION:
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
OPTIONS FOR THE EOM-CCSD:
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
OPTIONS FOR PROPERTIES:
CCPRP = T CCPRPE = F
OPTIONS FOR INITIAL GUESSES:
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 90
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22%
-------------
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 75675 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 95
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 5
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 90
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
18 ORBITALS ARE OCCUPIED ( 5 CORE ORBITALS).
6=A 7=A 8=A 9=A 10=A 11=A 12=A
13=A 14=A 15=A 16=A 17=A 18=A 19=A
20=A 21=A 22=A 23=A 24=A 25=A 26=A
27=A 28=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 27.27%
----------------------
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 91299 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 4560 INTEGRALS, T= 0.00
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 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 = 2363
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3800
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5537
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11902
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6297
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7023
II,JST,KST,LST = 14 1 1 1 NREC = 5 INTLOC = 374
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 9670
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 4966
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 8759
II,JST,KST,LST = 18 1 1 1 NREC = 11 INTLOC = 6624
II,JST,KST,LST = 19 1 1 1 NREC = 19 INTLOC = 4873
II,JST,KST,LST = 20 1 1 1 NREC = 21 INTLOC = 1984
II,JST,KST,LST = 21 1 1 1 NREC = 23 INTLOC = 1140
II,JST,KST,LST = 22 1 1 1 NREC = 25 INTLOC = 2412
II,JST,KST,LST = 23 1 1 1 NREC = 31 INTLOC =10437
II,JST,KST,LST = 24 1 1 1 NREC = 39 INTLOC = 6694
II,JST,KST,LST = 25 1 1 1 NREC = 59 INTLOC = 1647
II,JST,KST,LST = 26 1 1 1 NREC = 63 INTLOC = 4384
II,JST,KST,LST = 27 1 1 1 NREC = 67 INTLOC =10955
II,JST,KST,LST = 28 1 1 1 NREC = 72 INTLOC = 6193
II,JST,KST,LST = 29 1 1 1 NREC = 86 INTLOC =10795
II,JST,KST,LST = 30 1 1 1 NREC = 103 INTLOC = 1054
II,JST,KST,LST = 31 1 1 1 NREC = 142 INTLOC = 7867
II,JST,KST,LST = 32 1 1 1 NREC = 150 INTLOC = 9204
II,JST,KST,LST = 33 1 1 1 NREC = 159 INTLOC = 1401
II,JST,KST,LST = 34 1 1 1 NREC = 184 INTLOC = 3292
II,JST,KST,LST = 35 1 1 1 NREC = 194 INTLOC = 82
II,JST,KST,LST = 36 1 1 1 NREC = 204 INTLOC = 4297
II,JST,KST,LST = 37 1 1 1 NREC = 234 INTLOC = 2785
II,JST,KST,LST = 38 1 1 1 NREC = 245 INTLOC = 9031
II,JST,KST,LST = 39 1 1 1 NREC = 257 INTLOC =13553
II,JST,KST,LST = 40 1 1 1 NREC = 291 INTLOC = 6070
II,JST,KST,LST = 41 1 1 1 NREC = 304 INTLOC = 9637
II,JST,KST,LST = 42 1 1 1 NREC = 319 INTLOC = 2549
SCHWARZ INEQUALITY TEST SKIPPED 6267 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5339848
356 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 1.46 TOTAL CPU TIME = 1.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 94.30%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 163.5043614881
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 1296 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 99689 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -224.1005426146 -224.1005426146 0.275922782 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -224.7180664007 -0.6175237860 0.257280727 0.083920448 0.000000000 0.000000000
3 2 0 -224.7722956599 -0.0542292593 0.080200935 0.064008596 0.000000000 0.000000000
4 3 0 -224.8341643748 -0.0618687148 0.009952379 0.005143059 0.000000000 0.000000000
5 4 0 -224.8352137417 -0.0010493670 0.005600337 0.003063818 0.000000000 0.000000000
6 5 0 -224.8353471250 -0.0001333832 0.001094957 0.000940142 0.000000000 0.000000000
7 6 0 -224.8353553893 -0.0000082644 0.000425958 0.000191599 0.000000000 0.000000000
8 7 0 -224.8353564176 -0.0000010283 0.000324426 0.000125552 0.000000000 0.000000000
9 8 0 -224.8353566890 -0.0000002714 0.000080367 0.000040524 0.000000000 0.000000000
10 9 0 -224.8353567208 -0.0000000318 0.000030396 0.000010015 0.000000000 0.000000000
11 10 0 -224.8353567246 -0.0000000038 0.000008309 0.000003449 0.000000000 0.000000000
12 11 0 -224.8353567250 -0.0000000004 0.000001907 0.000000924 0.000000000 0.000000000
13 12 0 -224.8353567250 -0.0000000000 0.000000851 0.000000269 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= 0.9 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -224.8353567250 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.6218 -15.5414 -11.2957 -11.2616 -11.2417
A A A A A
1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211
2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069
3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296
4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029
5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666
8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120
11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002
12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122
13 C 1 XY -0.000208 0.000597 0.000131 0.000161 -0.000034
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 0.000084 0.000000 -0.000469 1.001394 -0.034896
17 C 2 S 0.000065 -0.000012 0.000153 0.004246 -0.000369
18 C 2 S 0.003884 -0.002303 0.001088 -0.003932 0.001854
19 C 2 X -0.000043 -0.000184 -0.000064 -0.000500 -0.000090
20 C 2 Y 0.000146 0.000035 0.000248 0.000973 0.000063
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.001279 -0.001304 0.001469 -0.000115 0.001041
23 C 2 Y 0.002344 -0.001459 0.000798 0.001573 -0.000709
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000213 -0.000077 -0.000104 0.000461 -0.000398
26 C 2 YY -0.000237 0.000103 0.000198 0.000442 -0.000020
27 C 2 ZZ 0.000024 -0.000026 -0.000094 -0.000903 0.000418
28 C 2 XY 0.000042 0.000043 0.000193 0.000731 -0.000344
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 0.000036 0.000125 -0.000096 0.034331 1.001446
32 C 3 S 0.000068 0.000120 0.000223 -0.000073 0.004273
33 C 3 S -0.002242 0.004129 -0.000758 -0.000022 -0.006139
34 C 3 X 0.000140 0.000020 0.000106 0.000071 0.000178
35 C 3 Y 0.000029 0.000066 0.000227 0.000057 0.000368
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.000784 -0.000627 0.000146 -0.000683 0.001238
38 C 3 Y -0.001618 0.002601 0.000563 -0.001140 0.000473
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.000067 0.000224 -0.000040 -0.000043 0.000235
41 C 3 YY 0.000105 -0.000301 0.000043 -0.000291 0.000572
42 C 3 ZZ -0.000038 0.000077 -0.000002 0.000335 -0.000807
43 C 3 XY -0.000092 -0.000421 0.000151 0.000454 -0.000507
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 N 4 S 1.001906 0.000128 0.000158 0.000217 0.000161
47 N 4 S 0.003460 -0.000212 0.000714 0.000768 0.000275
48 N 4 S -0.008751 0.000269 -0.003343 -0.003713 -0.001441
49 N 4 X -0.000012 -0.000122 0.000202 0.000062 0.000087
50 N 4 Y 0.000009 -0.000031 -0.000002 -0.000201 -0.000044
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X -0.002068 -0.000386 -0.002835 -0.001738 -0.001223
53 N 4 Y 0.001378 -0.000274 0.000226 0.002077 -0.000169
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.000290 0.000003 -0.000415 -0.000121 0.000016
56 N 4 YY -0.000093 0.000081 -0.000033 -0.000363 0.000010
57 N 4 ZZ -0.000197 -0.000084 0.000448 0.000484 -0.000025
58 N 4 XY -0.000288 -0.000076 -0.000020 0.000250 -0.000176
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.000303 1.001833 -0.000060 0.000118 0.000141
62 N 5 S -0.000135 0.003054 0.000538 0.000227 0.000667
63 N 5 S 0.000131 -0.009240 -0.002223 -0.001393 -0.002550
64 N 5 X 0.000055 -0.002268 -0.000087 -0.000063 -0.000003
65 N 5 Y -0.000058 -0.000242 0.000099 0.000010 -0.000168
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X 0.000179 0.002867 0.001394 0.000648 0.001225
68 N 5 Y -0.000317 0.000699 0.000054 -0.000700 0.000625
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX -0.000008 0.000171 -0.000225 0.000065 -0.000151
71 N 5 YY 0.000066 0.000081 -0.000022 -0.000050 -0.000190
72 N 5 ZZ -0.000058 -0.000252 0.000247 -0.000015 0.000342
73 N 5 XY 0.000050 -0.000110 -0.000070 0.000126 -0.000168
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S -0.000056 0.000026 -0.000658 0.000177 0.000254
77 H 6 S 0.000449 0.000452 0.001836 0.000968 0.000837
78 H 6 X 0.000154 -0.000227 0.000120 -0.000049 0.000024
79 H 6 Y 0.000043 0.000055 0.000612 0.000104 0.000008
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.000614 -0.000142 -0.000240 -0.000143 -0.000214
82 H 7 S -0.000005 0.000025 -0.000367 -0.000400 -0.000180
83 H 7 X -0.000653 -0.000014 0.000306 0.000138 -0.000034
84 H 7 Y 0.000326 0.000050 0.000102 -0.000263 0.000059
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S 0.000000 -0.000171 0.000107 -0.000895 0.000238
87 H 8 S 0.000669 -0.000606 0.000637 0.001514 0.000074
88 H 8 X 0.000056 -0.000039 -0.000093 -0.000466 0.000145
89 H 8 Y -0.000173 0.000048 -0.000002 -0.000610 0.000223
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S -0.000206 -0.000056 0.000229 0.000222 -0.000754
92 H 9 S -0.000511 0.000634 0.000241 -0.000065 0.001180
93 H 9 X 0.000031 -0.000126 -0.000034 -0.000102 0.000205
94 H 9 Y -0.000004 -0.000206 0.000042 0.000261 -0.000651
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
-1.3388 -1.1631 -1.0051 -0.8252 -0.7961
A A A A A
1 C 1 S -0.013829 -0.001293 0.011493 -0.002339 -0.002868
2 C 1 S 0.195044 0.074235 -0.221426 0.203705 0.066891
3 C 1 S 0.044001 0.031545 -0.156444 0.137292 0.029523
4 C 1 X -0.033054 0.162883 0.007263 -0.018890 -0.230329
5 C 1 Y -0.096917 -0.065142 0.003917 0.015077 0.094884
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.003688 0.028875 0.009880 -0.007992 -0.038609
8 C 1 Y 0.020773 -0.011871 0.042924 -0.005176 0.031153
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.013327 -0.012470 -0.017559 -0.004133 0.007293
11 C 1 YY 0.001051 0.015761 0.008289 0.010898 -0.004800
12 C 1 ZZ -0.014378 -0.003290 0.009270 -0.006765 -0.002493
13 C 1 XY 0.001311 -0.030640 0.005680 0.013797 0.021588
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 -0.011649 0.007364 -0.016751 -0.005269 0.004906
17 C 2 S 0.142774 -0.060597 0.271584 0.149495 -0.102679
18 C 2 S 0.037866 -0.023594 0.174609 0.144820 -0.077719
19 C 2 X 0.029680 0.060216 0.076971 0.054463 0.196613
20 C 2 Y 0.083180 -0.073681 -0.006227 -0.020047 -0.095093
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X -0.014576 0.019335 0.041615 0.038301 0.035301
23 C 2 Y -0.001486 -0.008090 0.003707 -0.007938 -0.022892
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX -0.003198 0.015941 0.014260 0.000925 0.014312
26 C 2 YY 0.014133 -0.020383 -0.003367 0.003753 -0.019003
27 C 2 ZZ -0.010935 0.004442 -0.010893 -0.004678 0.004691
28 C 2 XY -0.004104 0.010539 -0.004042 0.013561 0.003810
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 -0.008802 -0.010636 -0.014989 0.004187 -0.011301
32 C 3 S 0.117885 0.134206 0.227402 -0.074993 0.223942
33 C 3 S 0.063825 0.054431 0.141564 -0.093312 0.187021
34 C 3 X -0.022284 0.053786 -0.098636 -0.192587 0.012043
35 C 3 Y 0.067970 0.088595 -0.005860 -0.050716 -0.091942
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X -0.011665 0.004208 -0.034761 -0.018549 -0.018437
38 C 3 Y 0.006769 0.012813 0.016953 -0.030133 -0.018484
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX 0.000984 -0.009645 0.017905 0.011048 0.005598
41 C 3 YY 0.007946 0.019311 -0.009120 -0.014108 -0.001947
42 C 3 ZZ -0.008931 -0.009666 -0.008785 0.003061 -0.003651
43 C 3 XY 0.002732 0.015872 -0.003223 -0.015739 -0.001665
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 N 4 S -0.013746 0.010392 0.001037 0.003634 -0.000473
47 N 4 S 0.288720 -0.263836 -0.058322 -0.101732 -0.000097
48 N 4 S 0.262574 -0.237110 -0.040358 -0.111252 0.008976
49 N 4 X 0.064561 0.038360 -0.042181 0.286535 0.142186
50 N 4 Y -0.022808 0.007425 -0.178283 -0.093349 0.243370
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X 0.056806 -0.008556 -0.026308 0.101738 0.079146
53 N 4 Y -0.023300 0.019579 -0.076198 -0.026579 0.139039
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.006347 0.002082 -0.012004 -0.001693 0.007674
56 N 4 YY 0.004792 -0.006885 0.012611 0.004344 -0.008106
57 N 4 ZZ -0.011139 0.004802 -0.000607 -0.002651 0.000432
58 N 4 XY 0.002091 0.000157 -0.010241 0.008709 0.006681
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.009451 -0.013088 0.001011 0.002008 0.001058
62 N 5 S 0.177375 0.299196 -0.063041 -0.140674 -0.133103
63 N 5 S 0.164958 0.269708 -0.045639 -0.160650 -0.138976
64 N 5 X -0.086863 -0.086186 0.021847 -0.061545 0.014855
65 N 5 Y 0.000704 -0.012835 -0.124078 0.163173 -0.141577
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X -0.035362 -0.032925 0.002666 -0.036619 -0.006026
68 N 5 Y 0.001025 -0.011443 -0.045965 0.071698 -0.067366
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX 0.007444 0.003170 -0.004074 0.008159 -0.002161
71 N 5 YY 0.001306 0.007800 0.004208 -0.008174 0.002880
72 N 5 ZZ -0.008750 -0.010970 -0.000134 0.000015 -0.000719
73 N 5 XY -0.002229 0.000293 0.017638 -0.014240 0.012981
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S 0.033789 0.009254 -0.113041 0.125484 0.085650
77 H 6 S -0.011408 0.000829 -0.028384 0.026322 0.015600
78 H 6 X -0.001206 0.004958 0.001727 -0.004699 -0.006534
79 H 6 Y -0.008016 -0.001192 0.015356 -0.010970 -0.007617
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S 0.090985 -0.140293 -0.059673 -0.284579 -0.008286
82 H 7 S 0.007296 -0.009326 -0.004886 -0.054214 -0.001057
83 H 7 X 0.014886 -0.021262 -0.009747 -0.029441 0.002119
84 H 7 Y -0.008015 0.011537 0.000973 0.016673 0.005247
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S 0.024671 -0.028011 0.111241 0.069935 -0.123816
87 H 8 S -0.008506 0.001767 0.020304 0.016161 -0.033478
88 H 8 X 0.003813 -0.002681 0.012086 0.003852 -0.006567
89 H 8 Y 0.005107 -0.006153 0.008881 0.005732 -0.011763
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S 0.016765 0.037237 0.090553 -0.080482 0.192130
92 H 9 S -0.000815 0.003115 0.016778 -0.027390 0.041924
93 H 9 X -0.000745 0.000278 -0.008889 0.000951 -0.011840
94 H 9 Y 0.003826 0.007731 0.009340 -0.009297 0.017249
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
11 12 13 14 15
-0.7553 -0.6045 -0.5985 -0.5936 -0.5652
A A A A A
1 C 1 S -0.006397 -0.002520 0.003881 0.000000 -0.005493
2 C 1 S 0.100498 0.011713 0.000152 0.000000 -0.041060
3 C 1 S 0.115131 0.051077 -0.007048 0.000000 -0.048498
4 C 1 X 0.136420 -0.116702 -0.197113 0.000000 -0.107379
5 C 1 Y 0.220715 0.162839 -0.197701 0.000000 0.257755
6 C 1 Z 0.000000 0.000000 0.000000 0.242996 0.000000
7 C 1 X 0.015774 -0.030097 -0.053721 0.000000 -0.045540
8 C 1 Y 0.052655 0.046802 -0.076831 0.000000 0.112692
9 C 1 Z 0.000000 0.000000 0.000000 0.123125 0.000000
10 C 1 XX 0.002272 -0.009602 0.021833 0.000000 -0.022557
11 C 1 YY -0.007343 0.006202 -0.017401 0.000000 0.021315
12 C 1 ZZ 0.005071 0.003400 -0.004432 0.000000 0.001242
13 C 1 XY -0.020253 0.023362 0.004101 0.000000 0.006523
14 C 1 XZ 0.000000 0.000000 0.000000 -0.010909 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 -0.025326 0.000000
16 C 2 S -0.007742 0.000057 -0.005673 0.000000 0.000491
17 C 2 S 0.100044 -0.015785 0.018001 0.000000 0.058289
18 C 2 S 0.109070 -0.016916 0.041981 0.000000 0.074042
19 C 2 X -0.093244 -0.276593 -0.206175 0.000000 0.061848
20 C 2 Y -0.202837 0.158654 -0.278642 0.000000 -0.024500
21 C 2 Z 0.000000 0.000000 0.000000 0.204809 0.000000
22 C 2 X -0.026942 -0.097058 -0.079681 0.000000 0.018315
23 C 2 Y -0.049420 0.049468 -0.091600 0.000000 -0.002503
24 C 2 Z 0.000000 0.000000 0.000000 0.103412 0.000000
25 C 2 XX 0.013562 -0.024606 0.008362 0.000000 0.013163
26 C 2 YY -0.017337 0.028356 -0.012166 0.000000 -0.014358
27 C 2 ZZ 0.003775 -0.003750 0.003804 0.000000 0.001194
28 C 2 XY -0.010124 0.004916 0.030777 0.000000 0.016422
29 C 2 XZ 0.000000 0.000000 0.000000 0.009059 0.000000
30 C 2 YZ 0.000000 0.000000 0.000000 0.021610 0.000000
31 C 3 S -0.004826 -0.000532 -0.000074 0.000000 0.005176
32 C 3 S 0.031150 -0.023557 -0.065610 0.000000 0.005659
33 C 3 S 0.044737 0.002913 -0.054785 0.000000 -0.001222
34 C 3 X -0.017673 0.318114 0.086118 0.000000 -0.080194
35 C 3 Y -0.143343 -0.043605 0.051181 0.000000 0.362740
36 C 3 Z 0.000000 0.000000 0.000000 0.160735 0.000000
37 C 3 X -0.004202 0.103393 0.018930 0.000000 -0.020722
38 C 3 Y -0.040496 -0.006715 0.017816 0.000000 0.143857
39 C 3 Z 0.000000 0.000000 0.000000 0.080655 0.000000
40 C 3 XX 0.007845 -0.007268 -0.004206 0.000000 0.008286
41 C 3 YY -0.011848 0.006006 0.006729 0.000000 -0.003884
42 C 3 ZZ 0.004002 0.001263 -0.002523 0.000000 -0.004402
43 C 3 XY 0.002136 0.009212 0.023214 0.000000 0.030056
44 C 3 XZ 0.000000 0.000000 0.000000 -0.009252 0.000000
45 C 3 YZ 0.000000 0.000000 0.000000 0.015842 0.000000
46 N 4 S -0.001165 0.002606 0.000175 0.000000 -0.001074
47 N 4 S -0.054948 0.032879 -0.009648 0.000000 -0.048062
48 N 4 S -0.084674 0.047992 -0.015857 0.000000 -0.071355
49 N 4 X -0.218967 0.161516 0.161288 0.000000 -0.049304
50 N 4 Y 0.102418 -0.215857 0.255663 0.000000 0.043738
51 N 4 Z 0.000000 0.000000 0.000000 0.376985 0.000000
52 N 4 X -0.099278 0.057330 0.080676 0.000000 -0.016986
53 N 4 Y 0.040164 -0.109683 0.141624 0.000000 0.033256
54 N 4 Z 0.000000 0.000000 0.000000 0.260134 0.000000
55 N 4 XX -0.002402 -0.013080 0.009156 0.000000 -0.006282
56 N 4 YY 0.001698 0.013045 -0.009091 0.000000 0.008203
57 N 4 ZZ 0.000704 0.000036 -0.000065 0.000000 -0.001921
58 N 4 XY 0.001399 0.017608 0.015673 0.000000 0.001926
59 N 4 XZ 0.000000 0.000000 0.000000 0.013072 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 -0.004642 0.000000
61 N 5 S -0.001183 0.001731 0.000537 0.000000 -0.001347
62 N 5 S 0.019924 0.034078 0.042790 0.000000 0.016191
63 N 5 S 0.038310 0.049876 0.046118 0.000000 0.047292
64 N 5 X 0.069444 0.162742 -0.025840 0.000000 0.031925
65 N 5 Y 0.108193 -0.161553 -0.078762 0.000000 -0.298420
66 N 5 Z 0.000000 0.000000 0.000000 0.197492 0.000000
67 N 5 X 0.038656 0.095156 -0.006483 0.000000 0.004815
68 N 5 Y 0.051531 -0.076032 -0.044125 0.000000 -0.133710
69 N 5 Z 0.000000 0.000000 0.000000 0.119589 0.000000
70 N 5 XX -0.008244 -0.017311 0.006930 0.000000 -0.004196
71 N 5 YY 0.005717 0.013876 -0.007892 0.000000 0.004717
72 N 5 ZZ 0.002527 0.003435 0.000963 0.000000 -0.000521
73 N 5 XY -0.009472 0.005716 0.003474 0.000000 0.027996
74 N 5 XZ 0.000000 0.000000 0.000000 -0.019350 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000796 0.000000
76 H 6 S 0.233078 0.136629 -0.194195 0.000000 0.194657
77 H 6 S 0.055625 0.049031 -0.064691 0.000000 0.071770
78 H 6 X -0.000037 -0.006788 -0.000359 0.000000 -0.003783
79 H 6 Y -0.024090 -0.008917 0.013066 0.000000 -0.010289
80 H 6 Z 0.000000 0.000000 0.000000 0.009733 0.000000
81 H 7 S 0.155180 -0.219759 -0.031625 0.000000 0.027167
82 H 7 S 0.034783 -0.082102 -0.013337 0.000000 0.007210
83 H 7 X 0.014299 -0.016154 0.003673 0.000000 0.002152
84 H 7 Y -0.007611 0.004770 0.010378 0.000000 -0.001335
85 H 7 Z 0.000000 0.000000 0.000000 0.014927 0.000000
86 H 8 S 0.212690 0.074859 0.314602 0.000000 0.020877
87 H 8 S 0.050034 0.028100 0.113617 0.000000 0.010368
88 H 8 X 0.018442 -0.002830 0.016008 0.000000 0.002510
89 H 8 Y 0.011559 0.009369 0.013013 0.000000 -0.002390
90 H 8 Z 0.000000 0.000000 0.000000 0.008258 0.000000
91 H 9 S 0.099077 0.151197 -0.048680 0.000000 -0.312997
92 H 9 S 0.020574 0.055962 -0.016626 0.000000 -0.115875
93 H 9 X -0.007415 -0.002402 0.005572 0.000000 0.012851
94 H 9 Y 0.008052 0.012161 -0.000634 0.000000 -0.016152
95 H 9 Z 0.000000 0.000000 0.000000 0.006145 0.000000
16 17 18 19 20
-0.4307 -0.3931 -0.3167 0.1724 0.1838
A A A A A
1 C 1 S -0.006773 0.000000 0.000000 0.015129 0.000000
2 C 1 S -0.094805 0.000000 0.000000 -0.017159 0.000000
3 C 1 S -0.023078 0.000000 0.000000 -0.623136 0.000000
4 C 1 X -0.123078 0.000000 0.000000 -0.041751 0.000000
5 C 1 Y 0.045859 0.000000 0.000000 -0.089243 0.000000
6 C 1 Z 0.000000 0.101353 -0.307072 0.000000 0.334680
7 C 1 X 0.011323 0.000000 0.000000 0.014236 0.000000
8 C 1 Y -0.049345 0.000000 0.000000 -0.202204 0.000000
9 C 1 Z 0.000000 0.084892 -0.268124 0.000000 0.599229
10 C 1 XX 0.036504 0.000000 0.000000 -0.000283 0.000000
11 C 1 YY -0.035628 0.000000 0.000000 -0.008929 0.000000
12 C 1 ZZ -0.000876 0.000000 0.000000 0.009212 0.000000
13 C 1 XY 0.013172 0.000000 0.000000 -0.005073 0.000000
14 C 1 XZ 0.000000 0.042515 0.000860 0.000000 0.010125
15 C 1 YZ 0.000000 -0.016604 0.010772 0.000000 0.015643
16 C 2 S 0.000129 0.000000 0.000000 0.016278 0.000000
17 C 2 S 0.060460 0.000000 0.000000 -0.009580 0.000000
18 C 2 S 0.118863 0.000000 0.000000 -0.600969 0.000000
19 C 2 X 0.158337 0.000000 0.000000 0.058760 0.000000
20 C 2 Y -0.020503 0.000000 0.000000 0.088249 0.000000
21 C 2 Z 0.000000 -0.066335 0.362976 0.000000 0.297640
22 C 2 X 0.094192 0.000000 0.000000 0.217944 0.000000
23 C 2 Y -0.041739 0.000000 0.000000 0.123893 0.000000
24 C 2 Z 0.000000 -0.056848 0.315114 0.000000 0.601040
25 C 2 XX -0.001086 0.000000 0.000000 0.000074 0.000000
26 C 2 YY -0.000193 0.000000 0.000000 -0.007882 0.000000
27 C 2 ZZ 0.001279 0.000000 0.000000 0.007808 0.000000
28 C 2 XY -0.002277 0.000000 0.000000 -0.005427 0.000000
29 C 2 XZ 0.000000 0.017489 0.023992 0.000000 -0.005340
30 C 2 YZ 0.000000 -0.022408 -0.003048 0.000000 -0.016411
31 C 3 S -0.001768 0.000000 0.000000 0.008358 0.000000
32 C 3 S -0.062512 0.000000 0.000000 -0.023318 0.000000
33 C 3 S -0.053344 0.000000 0.000000 -0.243346 0.000000
34 C 3 X -0.173563 0.000000 0.000000 -0.022165 0.000000
35 C 3 Y -0.095405 0.000000 0.000000 0.010417 0.000000
36 C 3 Z 0.000000 0.215528 0.307807 0.000000 -0.169335
37 C 3 X -0.015949 0.000000 0.000000 -0.019032 0.000000
38 C 3 Y 0.023050 0.000000 0.000000 0.072933 0.000000
39 C 3 Z 0.000000 0.172352 0.240079 0.000000 -0.371721
40 C 3 XX 0.027686 0.000000 -0.000000 -0.003124 0.000000
41 C 3 YY -0.032077 0.000000 0.000000 0.000232 0.000000
42 C 3 ZZ 0.004391 0.000000 0.000000 0.002892 0.000000
43 C 3 XY 0.011595 0.000000 0.000000 -0.008257 0.000000
44 C 3 XZ 0.000000 0.010328 -0.030126 0.000000 -0.033675
45 C 3 YZ 0.000000 0.026063 -0.002483 0.000000 -0.014960
46 N 4 S 0.000295 0.000000 0.000000 0.024433 0.000000
47 N 4 S 0.049501 0.000000 0.000000 -0.083181 0.000000
48 N 4 S 0.093902 0.000000 0.000000 -0.771688 0.000000
49 N 4 X 0.114853 0.000000 0.000000 0.167070 0.000000
50 N 4 Y 0.055935 0.000000 0.000000 -0.080837 0.000000
51 N 4 Z 0.000000 -0.373426 -0.100181 0.000000 -0.303271
52 N 4 X 0.055804 0.000000 0.000000 0.544208 0.000000
53 N 4 Y 0.058473 0.000000 0.000000 -0.274766 0.000000
54 N 4 Z 0.000000 -0.337321 -0.101435 0.000000 -0.537789
55 N 4 XX -0.002712 0.000000 0.000000 -0.003747 0.000000
56 N 4 YY 0.001252 0.000000 0.000000 -0.000550 0.000000
57 N 4 ZZ 0.001460 0.000000 0.000000 0.004298 0.000000
58 N 4 XY -0.002075 0.000000 0.000000 0.002644 0.000000
59 N 4 XZ 0.000000 0.001139 -0.010833 0.000000 0.016171
60 N 4 YZ 0.000000 0.004784 -0.024030 0.000000 -0.006622
61 N 5 S 0.003267 0.000000 0.000000 0.000704 0.000000
62 N 5 S 0.169887 0.000000 0.000000 -0.006396 0.000000
63 N 5 S 0.231174 0.000000 0.000000 -0.019583 0.000000
64 N 5 X 0.491304 0.000000 0.000000 0.043084 0.000000
65 N 5 Y 0.110330 0.000000 0.000000 0.016719 0.000000
66 N 5 Z 0.000000 0.378686 -0.127976 0.000000 -0.158869
67 N 5 X 0.399222 0.000000 0.000000 0.075196 0.000000
68 N 5 Y 0.088149 0.000000 0.000000 0.040751 0.000000
69 N 5 Z 0.000000 0.293368 -0.106856 0.000000 -0.247465
70 N 5 XX -0.018895 0.000000 0.000000 0.003509 0.000000
71 N 5 YY 0.000440 0.000000 0.000000 -0.006841 0.000000
72 N 5 ZZ 0.018455 0.000000 0.000000 0.003332 0.000000
73 N 5 XY -0.003904 0.000000 0.000000 0.000311 0.000000
74 N 5 XZ 0.000000 -0.025475 0.010078 0.000000 -0.002281
75 N 5 YZ 0.000000 -0.005747 -0.021278 0.000000 0.025843
76 H 6 S -0.072126 0.000000 0.000000 -0.003575 0.000000
77 H 6 S -0.009415 0.000000 0.000000 0.602687 0.000000
78 H 6 X -0.005651 0.000000 0.000000 -0.006916 0.000000
79 H 6 Y 0.002129 0.000000 0.000000 -0.011480 0.000000
80 H 6 Z 0.000000 0.003976 -0.011115 0.000000 0.024499
81 H 7 S -0.053026 0.000000 0.000000 0.073947 0.000000
82 H 7 S -0.023327 0.000000 0.000000 1.484282 0.000000
83 H 7 X -0.000340 0.000000 0.000000 0.024159 0.000000
84 H 7 Y 0.005944 0.000000 0.000000 -0.012083 0.000000
85 H 7 Z 0.000000 -0.017607 -0.004922 0.000000 -0.020900
86 H 8 S -0.066930 0.000000 0.000000 0.003798 0.000000
87 H 8 S -0.044303 0.000000 0.000000 0.655182 0.000000
88 H 8 X -0.000671 0.000000 0.000000 0.005517 0.000000
89 H 8 Y -0.003198 0.000000 0.000000 0.012949 0.000000
90 H 8 Z 0.000000 -0.002424 0.014647 0.000000 0.021296
91 H 9 S -0.074815 0.000000 0.000000 0.025772 0.000000
92 H 9 S -0.021529 0.000000 0.000000 0.272331 0.000000
93 H 9 X -0.006748 0.000000 0.000000 -0.001308 0.000000
94 H 9 Y -0.005260 0.000000 0.000000 0.001384 0.000000
95 H 9 Z 0.000000 0.008254 0.012240 0.000000 -0.009764
21 22 23 24 25
0.2224 0.2288 0.2367 0.2456 0.3739
A A A A A
1 C 1 S -0.005444 0.032970 0.000000 0.001428 0.020354
2 C 1 S 0.042035 -0.099891 0.000000 0.026194 0.043074
3 C 1 S 0.635966 -1.099264 0.000000 0.187835 -0.218167
4 C 1 X 0.021493 0.016435 0.000000 -0.011240 -0.058445
5 C 1 Y 0.124428 -0.154547 0.000000 0.046261 0.002360
6 C 1 Z 0.000000 0.000000 0.210952 0.000000 0.000000
7 C 1 X 0.257757 -0.080826 0.000000 -0.132614 -0.738992
8 C 1 Y 0.755002 -1.034052 0.000000 0.511412 0.665767
9 C 1 Z 0.000000 0.000000 0.459298 0.000000 0.000000
10 C 1 XX -0.009914 0.011491 0.000000 -0.011815 -0.012185
11 C 1 YY 0.011700 -0.006083 0.000000 0.008408 0.012381
12 C 1 ZZ -0.001786 -0.005408 0.000000 0.003406 -0.000196
13 C 1 XY 0.007803 0.006679 0.000000 -0.012491 0.009840
14 C 1 XZ 0.000000 0.000000 -0.036853 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.021849 0.000000 0.000000
16 C 2 S 0.018502 0.019084 0.000000 0.002421 0.028700
17 C 2 S -0.096786 -0.034114 0.000000 0.088301 -0.005563
18 C 2 S -0.998710 -0.341237 0.000000 -0.266234 -1.125844
19 C 2 X 0.149170 0.053577 0.000000 -0.025001 -0.017455
20 C 2 Y 0.104500 -0.006869 0.000000 -0.017660 -0.085109
21 C 2 Z 0.000000 0.000000 -0.209622 0.000000 0.000000
22 C 2 X 1.019666 0.375168 0.000000 -0.703596 0.395419
23 C 2 Y 0.874196 0.020777 0.000000 -0.842834 -1.037004
24 C 2 Z 0.000000 0.000000 -0.527109 0.000000 0.000000
25 C 2 XX -0.003875 -0.007159 0.000000 -0.002780 -0.009829
26 C 2 YY 0.007341 0.009663 0.000000 -0.016221 0.000574
27 C 2 ZZ -0.003467 -0.002504 0.000000 0.019001 0.009255
28 C 2 XY -0.012813 0.006457 0.000000 0.010914 -0.018580
29 C 2 XZ 0.000000 0.000000 0.035992 0.000000 0.000000
30 C 2 YZ 0.000000 0.000000 -0.018215 0.000000 0.000000
31 C 3 S 0.010049 0.028446 0.000000 0.013089 0.025511
32 C 3 S 0.016393 -0.011251 0.000000 -0.129411 -0.040685
33 C 3 S -0.768128 -0.808615 0.000000 -0.652306 -0.903857
34 C 3 X -0.053651 -0.042309 0.000000 -0.085366 -0.012607
35 C 3 Y 0.072984 0.052985 0.000000 0.159008 -0.131601
36 C 3 Z 0.000000 0.000000 0.332046 0.000000 0.000000
37 C 3 X -0.115450 -0.093611 0.000000 -0.868351 -0.500301
38 C 3 Y -0.039225 0.060705 0.000000 1.559475 -0.847555
39 C 3 Z 0.000000 0.000000 0.730895 0.000000 0.000000
40 C 3 XX -0.000278 -0.006346 0.000000 0.013100 0.003921
41 C 3 YY -0.009565 0.001559 0.000000 -0.001235 -0.001548
42 C 3 ZZ 0.009843 0.004786 0.000000 -0.011865 -0.002373
43 C 3 XY -0.003598 0.006557 0.000000 0.016893 0.009801
44 C 3 XZ 0.000000 0.000000 -0.002403 0.000000 0.000000
45 C 3 YZ 0.000000 0.000000 -0.023057 0.000000 0.000000
46 N 4 S -0.004634 -0.010591 0.000000 -0.018523 -0.027347
47 N 4 S 0.030102 0.085389 0.000000 -0.071618 0.023597
48 N 4 S 0.181603 0.470970 0.000000 0.291937 0.815904
49 N 4 X -0.037739 -0.044775 0.000000 -0.023194 -0.016053
50 N 4 Y -0.007796 0.031589 0.000000 0.018611 -0.207828
51 N 4 Z 0.000000 0.000000 -0.018488 0.000000 0.000000
52 N 4 X -0.191657 -0.397301 0.000000 0.082786 0.137108
53 N 4 Y 0.076946 0.201811 0.000000 -0.209334 -1.015647
54 N 4 Z 0.000000 0.000000 -0.022273 0.000000 0.000000
55 N 4 XX 0.009418 0.007847 0.000000 -0.003010 -0.001776
56 N 4 YY -0.008186 -0.005921 0.000000 0.010818 0.015499
57 N 4 ZZ -0.001232 -0.001926 0.000000 -0.007808 -0.013723
58 N 4 XY -0.004846 -0.019600 0.000000 -0.004294 0.001992
59 N 4 XZ 0.000000 0.000000 0.015149 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.025553 0.000000 0.000000
61 N 5 S -0.011502 0.004558 0.000000 0.011205 -0.071225
62 N 5 S -0.034835 0.028105 0.000000 0.033620 0.057174
63 N 5 S 0.192051 -0.080874 0.000000 -0.192385 1.990114
64 N 5 X 0.033516 -0.044833 0.000000 -0.024387 -0.038833
65 N 5 Y -0.004809 -0.000999 0.000000 -0.034137 -0.123339
66 N 5 Z 0.000000 0.000000 -0.351858 0.000000 0.000000
67 N 5 X -0.018367 0.046278 0.000000 0.088194 -0.512754
68 N 5 Y -0.165589 -0.014808 0.000000 0.077212 -0.338829
69 N 5 Z 0.000000 0.000000 -0.629600 0.000000 0.000000
70 N 5 XX -0.003459 0.005135 0.000000 0.005717 0.014745
71 N 5 YY 0.004841 -0.004103 0.000000 -0.009128 0.006754
72 N 5 ZZ -0.001382 -0.001032 0.000000 0.003411 -0.021499
73 N 5 XY 0.007422 0.005470 0.000000 -0.005871 -0.002103
74 N 5 XZ 0.000000 0.000000 0.003925 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.006741 0.000000 0.000000
76 H 6 S 0.014093 0.037628 0.000000 0.001512 0.110608
77 H 6 S -1.239777 1.986555 0.000000 -0.636106 -0.378549
78 H 6 X 0.002023 0.000787 0.000000 0.001738 -0.007013
79 H 6 Y 0.017665 -0.017939 0.000000 0.006964 0.005933
80 H 6 Z 0.000000 0.000000 0.018279 0.000000 0.000000
81 H 7 S -0.015532 -0.044184 0.000000 0.040389 -0.001628
82 H 7 S -0.371630 -0.888377 0.000000 0.152803 0.382177
83 H 7 X -0.013137 -0.016051 0.000000 0.000243 0.008296
84 H 7 Y -0.003538 0.015008 0.000000 0.012353 0.004565
85 H 7 Z 0.000000 0.000000 -0.002420 0.000000 0.000000
86 H 8 S 0.008761 0.023993 0.000000 -0.026110 -0.064306
87 H 8 S 2.176726 0.632089 0.000000 -1.129236 -0.048302
88 H 8 X 0.019194 0.004694 0.000000 -0.002675 0.023448
89 H 8 Y 0.014912 -0.002307 0.000000 0.000174 -0.002031
90 H 8 Z 0.000000 0.000000 -0.017388 0.000000 0.000000
91 H 9 S -0.025232 -0.004987 0.000000 0.021679 -0.013847
92 H 9 S 0.441750 0.601651 0.000000 2.483668 -0.246889
93 H 9 X -0.004842 -0.007781 0.000000 -0.012954 -0.022978
94 H 9 Y 0.011525 0.006865 0.000000 0.019900 -0.008093
95 H 9 Z 0.000000 0.000000 0.024054 0.000000 0.000000
26 27 28 29 30
0.3936 0.4477 0.4626 0.5949 0.6245
A A A A A
1 C 1 S 0.019730 0.046620 -0.105963 -0.055866 -0.082550
2 C 1 S 0.058883 -0.017769 -0.054646 -0.160595 -0.234137
3 C 1 S 0.069710 -1.934362 2.670858 -0.042752 -0.283861
4 C 1 X 0.153736 0.199747 0.013483 0.211724 0.093184
5 C 1 Y -0.015616 0.047616 -0.073396 0.124410 0.193455
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X 1.743642 -1.049147 -1.287662 0.988479 -0.581834
8 C 1 Y -0.045206 1.595034 -1.804795 -0.146197 0.426886
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.027023 -0.003486 0.017761 0.080994 0.100329
11 C 1 YY 0.028232 -0.002563 -0.021168 -0.094709 -0.120999
12 C 1 ZZ -0.001209 0.006049 0.003407 0.013715 0.020670
13 C 1 XY 0.006217 0.051088 0.014374 -0.008842 -0.033831
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 0.007554 -0.002458 -0.074578 -0.164631 0.013791
17 C 2 S -0.004959 0.140677 -0.127480 -0.129390 -0.141040
18 C 2 S 0.059380 2.365762 1.673500 3.153586 -2.751487
19 C 2 X 0.060804 0.073007 0.030551 -0.159842 -0.251865
20 C 2 Y -0.152895 0.131649 -0.097995 0.039253 0.112480
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.516194 2.252435 1.954933 1.757168 -1.197210
23 C 2 Y -1.195079 -0.223745 -0.491294 1.925092 -1.852259
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.004080 0.050760 -0.016258 -0.086489 -0.008372
26 C 2 YY 0.001216 -0.016150 0.009623 0.006449 -0.038947
27 C 2 ZZ -0.005296 -0.034610 0.006635 0.080040 0.047319
28 C 2 XY 0.029351 0.053042 -0.028591 -0.073277 -0.043302
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 0.018118 0.063299 -0.016546 0.026963 -0.107774
32 C 3 S 0.012874 0.082018 -0.132366 -0.086327 0.016811
33 C 3 S -0.654513 -1.940226 -1.704362 -3.052469 2.964617
34 C 3 X 0.147006 0.128256 0.084637 0.306285 0.172338
35 C 3 Y 0.049909 0.054177 -0.095293 0.071519 0.122469
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.487723 2.438916 1.879461 0.558264 -1.130879
38 C 3 Y 0.282343 0.170059 0.003442 -2.072324 2.050425
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.003664 -0.017476 -0.030563 0.001993 -0.041928
41 C 3 YY 0.002390 0.011445 -0.012161 -0.075937 -0.046035
42 C 3 ZZ 0.001274 0.006030 0.042724 0.073943 0.087964
43 C 3 XY 0.002828 -0.026943 0.077207 0.045338 0.070523
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 N 4 S -0.056737 -0.009452 0.056448 0.021311 -0.018870
47 N 4 S 0.029785 0.021240 0.013494 0.025903 0.088197
48 N 4 S 1.783324 0.380160 -1.658074 -0.962206 1.134300
49 N 4 X 0.133952 0.043545 -0.144682 0.080990 -0.002440
50 N 4 Y -0.067482 0.028600 -0.174640 0.201280 -0.068588
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X 0.646813 0.268522 -1.483699 0.011147 0.211362
53 N 4 Y -0.251364 -0.065240 -0.553957 1.243873 -0.774796
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.035427 -0.024084 -0.025684 -0.067716 -0.076451
56 N 4 YY -0.012479 0.041299 -0.018322 0.008753 0.045169
57 N 4 ZZ -0.022948 -0.017215 0.044006 0.058964 0.031282
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1.4756 1.5612 1.6864 1.7439 1.7822
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91 H 9 S 0.337386 0.000000 -0.054507 0.021453 0.000000
92 H 9 S 0.363605 0.000000 0.759005 -0.015711 0.000000
93 H 9 X 0.073021 0.000000 -0.061936 0.500985 0.000000
94 H 9 Y -0.188412 0.000000 0.298293 0.164073 0.000000
95 H 9 Z 0.000000 -0.608048 0.000000 0.000000 0.014427
76 77 78 79 80
2.4753 2.5809 2.6088 2.6571 2.7503
A A A A A
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2 C 1 S -0.188685 -0.029423 0.005606 0.000000 0.000000
3 C 1 S -1.142730 -0.364081 -0.123593 0.000000 0.000000
4 C 1 X 0.406152 0.096817 -0.128664 0.000000 0.000000
5 C 1 Y 0.591290 -0.227694 0.683847 0.000000 0.000000
6 C 1 Z 0.000000 0.000000 0.000000 0.093982 -0.059966
7 C 1 X 0.723429 1.231805 0.505798 0.000000 0.000000
8 C 1 Y 0.511141 -0.335584 0.044032 0.000000 0.000000
9 C 1 Z 0.000000 0.000000 0.000000 0.165236 -0.092180
10 C 1 XX -0.226162 0.139777 -0.166849 0.000000 0.000000
11 C 1 YY 0.101969 -0.268486 0.106704 0.000000 0.000000
12 C 1 ZZ 0.124193 0.128709 0.060146 0.000000 0.000000
13 C 1 XY -0.313435 0.745404 0.787290 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.324621 0.562449
15 C 1 YZ 0.000000 0.000000 0.000000 -0.363615 0.340245
16 C 2 S -0.034154 0.190425 0.084914 0.000000 0.000000
17 C 2 S -0.030992 0.509616 0.195450 0.000000 0.000000
18 C 2 S 0.580949 1.719326 1.308765 0.000000 0.000000
19 C 2 X -0.180943 -0.038319 -0.112022 0.000000 0.000000
20 C 2 Y -0.497232 0.308378 0.188693 0.000000 0.000000
21 C 2 Z 0.000000 0.000000 0.000000 -0.080479 -0.054414
22 C 2 X -0.051953 -0.370346 0.099316 0.000000 0.000000
23 C 2 Y -0.323111 1.145863 0.750134 0.000000 0.000000
24 C 2 Z 0.000000 0.000000 0.000000 -0.136357 -0.027871
25 C 2 XX 0.648214 0.131296 -0.067956 0.000000 0.000000
26 C 2 YY -0.485496 0.313580 0.068541 0.000000 0.000000
27 C 2 ZZ -0.162718 -0.444876 -0.000585 0.000000 0.000000
28 C 2 XY -0.259745 -0.375629 0.026936 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 -0.483752 -0.329806
30 C 2 YZ 0.000000 0.000000 0.000000 -0.410880 0.075592
31 C 3 S -0.107225 -0.179144 0.019951 0.000000 0.000000
32 C 3 S -0.259760 -0.449548 0.041185 0.000000 0.000000
33 C 3 S -0.336890 -1.094466 -0.808603 0.000000 0.000000
34 C 3 X 0.292651 -0.072192 0.080586 0.000000 0.000000
35 C 3 Y -0.055182 0.306479 -0.757691 0.000000 0.000000
36 C 3 Z 0.000000 0.000000 0.000000 0.127466 -0.027286
37 C 3 X 0.298974 -0.635480 0.083178 0.000000 0.000000
38 C 3 Y -0.146818 -0.404979 -0.944602 0.000000 0.000000
39 C 3 Z 0.000000 0.000000 0.000000 0.218506 -0.047700
40 C 3 XX -0.039575 -0.363379 0.179680 0.000000 0.000000
41 C 3 YY -0.136184 0.038783 -0.139937 0.000000 0.000000
42 C 3 ZZ 0.175759 0.324597 -0.039743 0.000000 0.000000
43 C 3 XY -0.190747 -0.190423 -0.381845 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 -0.310643 -0.392968
45 C 3 YZ 0.000000 0.000000 0.000000 0.664600 -0.325566
46 N 4 S -0.363845 -0.082595 0.138346 0.000000 0.000000
47 N 4 S -0.720745 -0.253530 0.288144 0.000000 0.000000
48 N 4 S 1.749760 -0.868060 -0.528760 0.000000 0.000000
49 N 4 X 0.455863 -0.248455 -0.249133 0.000000 0.000000
50 N 4 Y -0.289301 -0.115003 -0.058557 0.000000 0.000000
51 N 4 Z 0.000000 0.000000 0.000000 0.034786 0.014805
52 N 4 X 1.674775 0.603878 -0.460729 0.000000 0.000000
53 N 4 Y -0.007138 1.968855 1.384478 0.000000 0.000000
54 N 4 Z 0.000000 0.000000 0.000000 0.036588 0.118598
55 N 4 XX 0.312724 0.192710 0.034119 0.000000 0.000000
56 N 4 YY 0.142556 -0.486224 -0.065843 0.000000 0.000000
57 N 4 ZZ -0.455280 0.293514 0.031724 0.000000 0.000000
58 N 4 XY 0.068851 0.079806 0.119880 0.000000 0.000000
59 N 4 XZ 0.000000 0.000000 0.000000 0.309191 0.845555
60 N 4 YZ 0.000000 0.000000 0.000000 -0.231938 0.191836
61 N 5 S 0.029857 0.284282 -0.103453 0.000000 0.000000
62 N 5 S 0.084719 0.624385 -0.130252 0.000000 0.000000
63 N 5 S 0.162395 -0.440558 1.642629 0.000000 0.000000
64 N 5 X -0.021109 -0.312636 -0.236629 0.000000 0.000000
65 N 5 Y -0.129049 0.237510 0.194646 0.000000 0.000000
66 N 5 Z 0.000000 0.000000 0.000000 -0.024275 -0.003887
67 N 5 X -0.150756 0.371281 -0.815838 0.000000 0.000000
68 N 5 Y -0.004315 -1.213307 -0.703833 0.000000 0.000000
69 N 5 Z 0.000000 0.000000 0.000000 -0.487524 0.160683
70 N 5 XX -0.003768 -0.227257 0.505477 0.000000 0.000000
71 N 5 YY 0.077707 0.148926 0.160528 0.000000 0.000000
72 N 5 ZZ -0.073939 0.078331 -0.666005 0.000000 0.000000
73 N 5 XY -0.007489 0.002159 0.132023 0.000000 0.000000
74 N 5 XZ 0.000000 0.000000 0.000000 0.886778 -0.241017
75 N 5 YZ 0.000000 0.000000 0.000000 0.009898 -0.679388
76 H 6 S -0.195888 0.272826 -0.449036 0.000000 0.000000
77 H 6 S -0.289588 0.152629 -0.130832 0.000000 0.000000
78 H 6 X 0.090136 -0.650274 -0.390109 0.000000 0.000000
79 H 6 Y 0.430471 -0.187577 0.640117 0.000000 0.000000
80 H 6 Z 0.000000 0.000000 0.000000 0.124035 -0.208925
81 H 7 S 0.459547 0.038736 -0.453641 0.000000 0.000000
82 H 7 S 0.611011 -0.011862 -0.319149 0.000000 0.000000
83 H 7 X 0.583943 0.022491 -0.359484 0.000000 0.000000
84 H 7 Y -0.450027 -0.215898 0.051257 0.000000 0.000000
85 H 7 Z 0.000000 0.000000 0.000000 0.187320 0.307796
86 H 8 S -0.280422 -0.134348 -0.076320 0.000000 0.000000
87 H 8 S -0.334414 -0.108087 0.075317 0.000000 0.000000
88 H 8 X -0.158183 -0.077595 -0.049066 0.000000 0.000000
89 H 8 Y -0.533000 -0.254098 -0.091777 0.000000 0.000000
90 H 8 Z 0.000000 0.000000 0.000000 -0.340461 -0.102450
91 H 9 S -0.053075 0.349861 -0.550079 0.000000 0.000000
92 H 9 S -0.096963 0.355971 -0.378156 0.000000 0.000000
93 H 9 X -0.154220 -0.184602 0.229705 0.000000 0.000000
94 H 9 Y -0.102026 0.558223 -0.603426 0.000000 0.000000
95 H 9 Z 0.000000 0.000000 0.000000 0.369135 -0.019909
81 82 83 84 85
2.7754 2.7824 2.8613 2.9268 3.0350
A A A A A
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2 C 1 S -0.064594 0.000000 -0.388708 -0.589410 -0.433073
3 C 1 S -0.125251 0.000000 -1.035577 -2.350567 -0.817439
4 C 1 X -0.542272 0.000000 -0.214535 0.137305 -0.265712
5 C 1 Y 0.067878 0.000000 -0.064008 -0.507226 -0.469865
6 C 1 Z 0.000000 0.129948 0.000000 0.000000 0.000000
7 C 1 X -0.774070 0.000000 0.014608 0.408685 -0.365353
8 C 1 Y -0.057953 0.000000 0.433735 0.339629 -0.114049
9 C 1 Z 0.000000 0.120354 0.000000 0.000000 0.000000
10 C 1 XX -0.041131 0.000000 0.291190 -0.166243 0.599654
11 C 1 YY -0.008616 0.000000 -0.368415 -0.570977 -0.905174
12 C 1 ZZ 0.049747 0.000000 0.077225 0.737221 0.305520
13 C 1 XY 0.127968 0.000000 0.122881 -0.004968 -0.080921
14 C 1 XZ 0.000000 0.323102 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.570504 0.000000 0.000000 0.000000
16 C 2 S -0.177369 0.000000 -0.314772 -0.057904 0.089025
17 C 2 S -0.279532 0.000000 -0.714156 -0.168827 0.245087
18 C 2 S 2.832328 0.000000 0.078950 -0.902061 0.243097
19 C 2 X -0.685885 0.000000 0.456004 0.000334 -0.147293
20 C 2 Y -0.270613 0.000000 0.431621 -0.521089 0.013081
21 C 2 Z 0.000000 0.072471 0.000000 0.000000 0.000000
22 C 2 X 1.114211 0.000000 0.557038 -0.187721 -0.288390
23 C 2 Y -0.044501 0.000000 0.351053 -0.482861 0.147163
24 C 2 Z 0.000000 0.026053 0.000000 0.000000 0.000000
25 C 2 XX -0.474659 0.000000 -0.340287 -0.070551 0.068318
26 C 2 YY 0.899914 0.000000 0.070723 -0.047797 0.119146
27 C 2 ZZ -0.425255 0.000000 0.269564 0.118348 -0.187463
28 C 2 XY 0.127014 0.000000 -0.750996 0.332287 0.056710
29 C 2 XZ 0.000000 0.045860 0.000000 0.000000 0.000000
30 C 2 YZ 0.000000 0.504877 0.000000 0.000000 0.000000
31 C 3 S 0.268869 0.000000 -0.135904 -0.061039 0.099596
32 C 3 S 0.504575 0.000000 -0.359935 -0.158349 0.337586
33 C 3 S -2.240774 0.000000 -1.638597 -0.010103 1.565298
34 C 3 X -0.379311 0.000000 -0.362109 -0.227227 0.532264
35 C 3 Y 0.136043 0.000000 0.158253 -0.450704 -0.413940
36 C 3 Z 0.000000 -0.030766 0.000000 0.000000 0.000000
37 C 3 X 1.259001 0.000000 0.190510 -0.362344 0.209244
38 C 3 Y -0.155533 0.000000 -0.441782 -0.039338 -0.031516
39 C 3 Z 0.000000 0.014002 0.000000 0.000000 0.000000
40 C 3 XX 0.465311 0.000000 0.275229 -0.128383 -0.141251
41 C 3 YY -0.747355 0.000000 -0.536475 0.071676 0.659996
42 C 3 ZZ 0.282044 0.000000 0.261246 0.056707 -0.518745
43 C 3 XY -0.582738 0.000000 -0.015127 -0.190613 -0.457229
44 C 3 XZ 0.000000 -0.113479 0.000000 0.000000 0.000000
45 C 3 YZ 0.000000 -0.232530 0.000000 0.000000 0.000000
46 N 4 S 0.050931 0.000000 -0.213093 -0.348400 0.048719
47 N 4 S 0.047291 0.000000 -0.505114 -0.619361 0.015220
48 N 4 S -1.300583 0.000000 -0.305888 2.893686 -1.480071
49 N 4 X -0.031511 0.000000 0.344759 -0.053716 0.323336
50 N 4 Y 0.351899 0.000000 -0.148862 0.034481 -0.270331
51 N 4 Z 0.000000 -0.004046 0.000000 0.000000 0.000000
52 N 4 X -0.840566 0.000000 0.713801 0.734218 0.286074
53 N 4 Y -0.077628 0.000000 -0.237708 -0.225802 -0.107490
54 N 4 Z 0.000000 -0.071514 0.000000 0.000000 0.000000
55 N 4 XX -0.194484 0.000000 -0.397792 0.091088 -0.181079
56 N 4 YY -0.014688 0.000000 0.141346 0.571371 -0.330988
57 N 4 ZZ 0.209172 0.000000 0.256446 -0.662459 0.512067
58 N 4 XY -0.190614 0.000000 0.077994 0.244746 0.319133
59 N 4 XZ 0.000000 -0.497641 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.713999 0.000000 0.000000 0.000000
61 N 5 S 0.040073 0.000000 -0.302744 -0.113518 -0.023648
62 N 5 S 0.155582 0.000000 -0.569081 -0.177542 -0.059998
63 N 5 S 1.027620 0.000000 2.169794 1.404757 -0.067864
64 N 5 X -0.212021 0.000000 -0.038889 -0.167555 0.027197
65 N 5 Y -0.368283 0.000000 -0.065288 0.079308 -0.070826
66 N 5 Z 0.000000 -0.029705 0.000000 0.000000 0.000000
67 N 5 X -0.511978 0.000000 -0.966706 -0.343332 -0.121559
68 N 5 Y 0.753809 0.000000 -0.285690 -0.335860 0.606280
69 N 5 Z 0.000000 -0.196021 0.000000 0.000000 0.000000
70 N 5 XX 0.077047 0.000000 0.484550 -0.186367 0.298962
71 N 5 YY 0.193954 0.000000 -0.006391 0.544295 -0.314237
72 N 5 ZZ -0.271001 0.000000 -0.478158 -0.357929 0.015274
73 N 5 XY -0.252872 0.000000 0.197251 0.140564 -0.387060
74 N 5 XZ 0.000000 0.436973 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.587156 0.000000 0.000000 0.000000
76 H 6 S 0.049508 0.000000 0.355026 0.983731 0.995382
77 H 6 S 0.098932 0.000000 -0.009461 0.355612 0.235514
78 H 6 X 0.127134 0.000000 -0.130514 -0.221466 -0.099424
79 H 6 Y -0.044832 0.000000 -0.322703 -0.946146 -0.772411
80 H 6 Z 0.000000 0.248836 0.000000 0.000000 0.000000
81 H 7 S -0.103868 0.000000 0.854399 -0.243994 0.889624
82 H 7 S -0.142988 0.000000 0.343014 0.061351 0.210173
83 H 7 X -0.082118 0.000000 0.592932 -0.167677 0.676145
84 H 7 Y -0.040466 0.000000 -0.489505 0.043253 -0.198846
85 H 7 Z 0.000000 -0.392312 0.000000 0.000000 0.000000
86 H 8 S -0.594206 0.000000 1.072988 -0.201589 -0.264100
87 H 8 S -0.110084 0.000000 0.400383 -0.110720 -0.131014
88 H 8 X -0.845661 0.000000 0.668864 -0.236027 -0.158167
89 H 8 Y -0.049079 0.000000 0.693170 0.040440 -0.184367
90 H 8 Z 0.000000 0.193885 0.000000 0.000000 0.000000
91 H 9 S 0.155543 0.000000 0.520876 -0.129268 -1.097341
92 H 9 S -0.028560 0.000000 0.108277 0.036369 -0.358105
93 H 9 X -0.598921 0.000000 -0.469762 0.204662 0.497907
94 H 9 Y -0.118261 0.000000 0.367881 -0.056357 -0.741838
95 H 9 Z 0.000000 -0.073965 0.000000 0.000000 0.000000
86 87 88 89 90
3.0568 3.1333 3.2077 3.5290 3.7995
A A A A A
1 C 1 S -0.007130 -0.351908 -0.075559 -0.134474 -0.039578
2 C 1 S -0.008953 -0.825405 -0.182743 -0.323335 -0.148330
3 C 1 S -0.432945 -1.173499 -0.800130 -0.700293 -1.058915
4 C 1 X -0.565779 -0.092811 -0.505725 0.165460 -0.067924
5 C 1 Y -0.135497 0.670719 0.235206 -0.232105 -0.218574
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.256437 -0.307612 -0.396993 0.066651 0.289212
8 C 1 Y 0.023948 0.365646 0.262450 0.017625 -0.114037
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX 0.069515 -0.452933 0.075789 0.703295 0.560129
11 C 1 YY -0.167778 0.259001 -0.178588 -0.911418 -0.871493
12 C 1 ZZ 0.098263 0.193932 0.102798 0.208123 0.311364
13 C 1 XY -0.143355 -0.167432 0.996938 -0.284641 -0.293422
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 0.175859 0.173900 -0.022288 0.010182 -0.076454
17 C 2 S 0.469624 0.362353 -0.124742 0.109751 -0.259733
18 C 2 S 2.976893 -0.107305 -1.023579 0.755250 -1.902429
19 C 2 X 0.101584 0.297575 0.224037 -0.385324 0.169051
20 C 2 Y -0.190698 0.330184 -0.396339 -0.127359 0.186399
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.877509 -0.018653 -0.297681 0.158201 -0.093039
23 C 2 Y 1.037821 0.040830 -0.775013 -0.597278 -0.050281
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.991982 -0.362366 0.429776 0.282873 -0.346754
26 C 2 YY -0.508532 0.259090 -0.588044 0.057592 -0.124559
27 C 2 ZZ -0.483450 0.103276 0.158268 -0.340465 0.471313
28 C 2 XY 0.193366 -0.038851 0.117043 1.056121 -1.272574
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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31 C 3 S -0.315552 0.098030 -0.009772 -0.110483 0.008238
32 C 3 S -0.763034 0.172445 0.053884 -0.272660 0.107464
33 C 3 S -2.924559 -0.385989 1.333948 -1.003538 1.361715
34 C 3 X 0.220095 -0.187764 0.334806 -0.183521 0.114866
35 C 3 Y -0.150334 0.361510 0.470022 0.337064 -0.114768
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.431658 0.263573 0.128971 0.296922 -0.395023
38 C 3 Y -1.196258 -0.054495 0.915582 0.551720 0.235969
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.583140 -0.387015 -0.241467 0.439844 -0.009831
41 C 3 YY 0.155722 0.179258 0.353664 -0.726707 0.364089
42 C 3 ZZ 0.427419 0.207757 -0.112197 0.286863 -0.354259
43 C 3 XY 0.376884 0.384499 0.553795 1.233609 -0.881195
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 N 4 S 0.447902 -0.040182 -0.207732 -0.130867 -0.086196
47 N 4 S 0.901273 -0.047988 -0.392993 -0.224652 -0.075623
48 N 4 S -2.061504 0.668351 1.313914 1.143491 2.072544
49 N 4 X 0.048042 0.054757 -0.302369 -0.240265 -0.333448
50 N 4 Y -0.188819 0.261090 -0.243008 0.006168 0.182070
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X -0.618313 0.273836 0.147476 -0.107695 -0.338547
53 N 4 Y 0.731139 0.196520 -0.518063 -0.371679 0.295039
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX -0.279589 0.682101 -0.581068 0.479556 0.898800
56 N 4 YY -0.032915 -0.495059 0.816631 -0.234661 -0.397294
57 N 4 ZZ 0.312504 -0.187043 -0.235563 -0.244895 -0.501506
58 N 4 XY -0.527070 0.486322 -0.392591 -0.041290 -1.176342
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.511688 -0.308896 0.190541 -0.086833 0.000376
62 N 5 S -0.999378 -0.597197 0.384092 -0.186492 0.011646
63 N 5 S 2.813644 1.592817 -0.561286 -0.030695 -0.089573
64 N 5 X 0.085358 0.073998 -0.206681 -0.059795 -0.015828
65 N 5 Y 0.052215 0.114236 0.392210 -0.001627 -0.152963
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X -0.845262 -0.650147 -0.030266 -0.406531 -0.068478
68 N 5 Y -0.504908 0.858941 1.198636 0.139734 -0.081009
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX 0.053503 0.120886 0.330292 0.842787 0.150772
71 N 5 YY 0.461495 0.243323 -0.416470 -0.821666 -0.091001
72 N 5 ZZ -0.514999 -0.364209 0.086178 -0.021121 -0.059771
73 N 5 XY -0.014900 -0.839481 -0.933319 0.293698 -0.040200
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S 0.255002 -0.123479 0.011014 0.801522 0.838951
77 H 6 S 0.123212 -0.034641 0.000888 0.108488 0.208101
78 H 6 X 0.205379 0.217854 -0.392853 -0.117651 -0.016889
79 H 6 Y -0.240730 0.092458 0.061357 -0.505090 -0.492585
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.154615 -0.158445 -0.116522 -0.439264 -1.523432
82 H 7 S -0.171966 -0.072917 -0.004408 -0.009106 -0.187431
83 H 7 X -0.208487 -0.023490 -0.231149 -0.143416 -0.850579
84 H 7 Y -0.136622 0.287922 -0.213570 0.366632 0.416529
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S -0.573175 0.210798 -0.076543 -1.008438 1.210169
87 H 8 S 0.129312 0.118843 -0.151879 -0.219563 0.217382
88 H 8 X -0.130577 0.070048 0.134294 -0.486728 0.567338
89 H 8 Y -0.694104 0.257192 -0.103582 -0.392510 0.425453
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S 0.394578 0.331342 0.200607 1.221025 -0.762864
92 H 9 S -0.120774 0.088169 0.161383 0.257088 0.009933
93 H 9 X 0.080840 0.026986 0.061480 -0.450273 0.159077
94 H 9 Y 0.512309 0.426638 0.183973 0.578395 -0.466257
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
...... END OF RHF CALCULATION ......
STEP CPU TIME = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00368 1.87052
2 C 1 S 0.67479 0.48739
3 C 1 S 0.33665 0.27018
4 C 1 X 0.66305 0.59219
5 C 1 Y 0.74601 0.65681
6 C 1 Z 0.55855 0.51736
7 C 1 X 0.09649 0.25308
8 C 1 Y 0.12254 0.31774
9 C 1 Z 0.39741 0.43414
10 C 1 XX 0.00661 0.20700
11 C 1 YY 0.05734 0.21984
12 C 1 ZZ 0.03886 0.08140
13 C 1 XY 0.03166 0.07684
14 C 1 XZ 0.01223 0.07255
15 C 1 YZ 0.00000 0.01902
16 C 2 S 2.00396 1.86974
17 C 2 S 0.65658 0.47952
18 C 2 S 0.40779 0.27617
19 C 2 X 0.76378 0.67479
20 C 2 Y 0.63632 0.56846
21 C 2 Z 0.60386 0.55530
22 C 2 X 0.18715 0.32644
23 C 2 Y 0.11794 0.27226
24 C 2 Z 0.47828 0.49370
25 C 2 XX 0.00581 0.20125
26 C 2 YY 0.03584 0.18816
27 C 2 ZZ 0.02955 0.08571
28 C 2 XY 0.01421 0.07543
29 C 2 XZ 0.01705 0.02888
30 C 2 YZ 0.00000 0.04247
31 C 3 S 2.00402 1.86984
32 C 3 S 0.65838 0.48145
33 C 3 S 0.42666 0.27511
34 C 3 X 0.72335 0.64376
35 C 3 Y 0.69937 0.61907
36 C 3 Z 0.57570 0.52556
37 C 3 X 0.13024 0.30214
38 C 3 Y 0.17052 0.31006
39 C 3 Z 0.45602 0.47906
40 C 3 XX 0.00544 0.19526
41 C 3 YY 0.03532 0.19963
42 C 3 ZZ 0.03462 0.08457
43 C 3 XY 0.01713 0.08252
44 C 3 XZ 0.01300 0.03785
45 C 3 YZ 0.00000 0.02425
46 N 4 S 2.00376 1.88825
47 N 4 S 0.72563 0.51931
48 N 4 S 0.67184 0.32286
49 N 4 X 0.77372 0.68455
50 N 4 Y 0.77433 0.69465
51 N 4 Z 0.88555 0.82722
52 N 4 X 0.30625 0.41896
53 N 4 Y 0.35772 0.41315
54 N 4 Z 0.69537 0.63811
55 N 4 XX 0.00277 0.18029
56 N 4 YY 0.01245 0.17063
57 N 4 ZZ 0.01362 0.11394
58 N 4 XY 0.00392 0.03513
59 N 4 XZ 0.00902 0.00750
60 N 4 YZ 0.00000 0.01914
61 N 5 S 2.00363 1.89458
62 N 5 S 0.77328 0.56319
63 N 5 S 0.78536 0.40434
64 N 5 X 0.92510 0.87357
65 N 5 Y 0.71960 0.64869
66 N 5 Z 0.64136 0.58930
67 N 5 X 0.60621 0.60187
68 N 5 Y 0.30928 0.40316
69 N 5 Z 0.53906 0.55643
70 N 5 XX 0.00541 0.16959
71 N 5 YY 0.00751 0.18478
72 N 5 ZZ 0.01982 0.14692
73 N 5 XY 0.00871 0.03779
74 N 5 XZ 0.00753 0.00906
75 N 5 YZ 0.00000 0.01738
76 H 6 S 0.75906 0.60203
77 H 6 S 0.15879 0.24558
78 H 6 X 0.00346 0.01120
79 H 6 Y 0.02341 0.04451
80 H 6 Z 0.00610 0.01903
81 H 7 S 0.72302 0.55914
82 H 7 S 0.09465 0.18208
83 H 7 X 0.03113 0.05264
84 H 7 Y 0.01296 0.03078
85 H 7 Z 0.01421 0.04435
86 H 8 S 0.75376 0.58670
87 H 8 S 0.16997 0.24740
88 H 8 X 0.01433 0.02906
89 H 8 Y 0.01233 0.02575
90 H 8 Z 0.00739 0.02245
91 H 9 S 0.76167 0.59625
92 H 9 S 0.17895 0.24840
93 H 9 X 0.00898 0.02024
94 H 9 Y 0.01759 0.03371
95 H 9 Z 0.00668 0.01989
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.5637683
2 -0.1295318 4.7913316
3 -0.1659506 0.6264028 4.6346753
4 0.4604715 0.4079883 -0.0809772 6.1857435
5 0.6087449 -0.0932167 0.5175522 -0.0816289 6.4280603
6 0.4250768 0.0035562 0.0031309 -0.0290207 -0.0170414
7 -0.0254522 -0.0270774 0.0068390 0.3954154 0.0044003
8 0.0038985 0.4198639 -0.0235292 -0.0249205 0.0035809
9 0.0048318 -0.0412020 0.4316174 0.0028867 -0.0185761
6 7 8 9
6 0.5679321
7 -0.0024487 0.5272638
8 -0.0001455 -0.0028260 0.5829006
9 -0.0002169 -0.0001514 -0.0010494 0.5957347
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.745857 0.254143 6.076065 -0.076065
2 C 5.958115 0.041885 6.138270 -0.138270
3 C 5.949761 0.050239 6.130133 -0.130133
4 N 7.235958 -0.235958 6.933690 0.066310
5 N 7.351875 -0.351875 7.100656 -0.100656
6 H 0.950823 0.049177 0.922346 0.077654
7 H 0.875963 0.124037 0.868984 0.131016
8 H 0.957773 0.042227 0.911362 0.088638
9 H 0.973875 0.026125 0.918494 0.081506
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.02 2.58 0.15 0.00 0.00 0.00 0.00 5.75
2 C 3.07 2.79 0.10 0.00 0.00 0.00 0.00 5.96
3 C 3.09 2.76 0.11 0.00 0.00 0.00 0.00 5.95
4 N 3.40 3.79 0.04 0.00 0.00 0.00 0.00 7.24
5 N 3.56 3.74 0.05 0.00 0.00 0.00 0.00 7.35
6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
7 H 0.82 0.06 0.00 0.00 0.00 0.00 0.00 0.88
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 2.204 0.062 1 4 1.361 1.230 1 5 1.313 1.678
1 6 1.075 0.988 2 3 1.368 1.653 2 4 1.376 1.152
2 8 1.073 0.987 3 5 1.378 1.335 3 9 1.074 0.998
4 7 1.003 0.969
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.956 3.956 0.000
2 C 3.860 3.860 0.000
3 C 4.013 4.013 0.000
4 N 3.430 3.430 -0.000
5 N 3.086 3.086 0.000
6 H 0.998 0.998 0.000
7 H 1.002 1.002 0.000
8 H 0.995 0.995 0.000
9 H 1.002 1.002 -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)
-3.742935 0.779573 0.000000 3.823257
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 89.12%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CCL
TOTAL NUMBER OF MOS = 90
NUMBER OF OCCUPIED MOS = 18
NUMBER OF FROZEN CORE MOS = 5
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 5
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90
TOTAL NUMBER OF MOLECULAR ORBITALS = 90
TOTAL NUMBER OF ATOMIC ORBITALS = 95
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 = -265.1721525118
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 36927317
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3473715
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 3.23 TOTAL CPU TIME = 5.8 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 94.28%
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
3473715 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
2356 [IJ|KL] TYPE, 45843 [AJ|KL] TYPE,
127107 [AB|IJ] TYPE, 230517 [IA|BJ] TYPE,
1280934 [AB|CI] TYPE, 1786958 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 0.96 TOTAL CPU TIME = 6.7 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 7.1 SECONDS, CPU UTILIZATION IS 94.92%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.7198541651 CONV.: 1.0353E-02
ITER: 2 CCSD CORR. ENERGY: -0.7356051232 CONV.: -7.0705E-03
ITER: 3 CCSD CORR. ENERGY: -0.7370704740 CONV.: -1.8645E-03
ITER: 4 CCSD CORR. ENERGY: -0.7384948127 CONV.: -1.7490E-02
ITER: 5 CCSD CORR. ENERGY: -0.7385340711 CONV.: -1.7366E-02
ITER: 6 CCSD CORR. ENERGY: -0.7392449602 CONV.: -1.5200E-02
ITER: 7 CCSD CORR. ENERGY: -0.7420218436 CONV.: -6.5066E-03
ITER: 8 CCSD CORR. ENERGY: -0.7439425423 CONV.: -7.8623E-04
ITER: 9 CCSD CORR. ENERGY: -0.7441742602 CONV.: 1.4551E-04
ITER: 10 CCSD CORR. ENERGY: -0.7441983339 CONV.: -5.7068E-05
ITER: 11 CCSD CORR. ENERGY: -0.7441964684 CONV.: 2.5846E-05
ITER: 12 CCSD CORR. ENERGY: -0.7441997494 CONV.: -1.0046E-05
ITER: 13 CCSD CORR. ENERGY: -0.7441987585 CONV.: -4.9462E-06
ITER: 14 CCSD CORR. ENERGY: -0.7441987103 CONV.: -1.4222E-06
ITER: 15 CCSD CORR. ENERGY: -0.7441988147 CONV.: -7.6107E-07
ITER: 16 CCSD CORR. ENERGY: -0.7441988315 CONV.: -2.8237E-07
ITER: 17 CCSD CORR. ENERGY: -0.7441988554 CONV.: -9.9282E-08
ITER: 18 CCSD CORR. ENERGY: -0.7441988555 CONV.: -9.9282E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.7204299201
CCSD CORRELATION ENERGY: -0.7441988555
T1 DIAGNOSTIC = 0.01235675
NORM OF THE T1 VECTOR= 0.06300730
NORM OF THE T2 VECTOR= 0.46922215
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS -0.022301 FOR I= 18 -> A= 34
T1 AMPLITUDE IS -0.019236 FOR I= 18 -> A= 20
T1 AMPLITUDE IS 0.018968 FOR I= 14 -> A= 20
T1 AMPLITUDE IS 0.015835 FOR I= 17 -> A= 20
T1 AMPLITUDE IS 0.014117 FOR I= 16 -> A= 19
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.076488 FOR I,J= 18 18 -> A,B= 20 20
T2 AMPLITUDE IS -0.054129 FOR I,J= 18 18 -> A,B= 23 23
T2 AMPLITUDE IS -0.053419 FOR I,J= 17 17 -> A,B= 23 23
T2 AMPLITUDE IS -0.046136 FOR I,J= 17 17 -> A,B= 20 20
T2 AMPLITUDE IS -0.035388 FOR I,J= 17 18 -> A,B= 20 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 = 30.16 TOTAL CPU TIME = 36.9 ( 0.6 MIN)
TOTAL WALL CLOCK TIME= 37.4 SECONDS, CPU UTILIZATION IS 98.58%
SUMMARY OF RESULTS
REFERENCE ENERGY: -224.8353567250
MBPT(2) ENERGY: -225.5557866451 CORR.E= -0.7204299201
CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
--------------------------
EQUATION-OF-MOTION PROGRAM
--------------------------
-------------------------------------------------------
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
-------------------------------------------------------
CARRYING OUT CR-CCL CALCULATION.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS.
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
ITR CONVERG.
1 0.027511350
2 0.005263655
3 0.002209840
4 0.000707143
5 0.000311833
6 0.000158890
7 0.000050222
8 0.000016854
9 0.000006769
10 0.000003667
11 0.000001137
12 0.000000428
13 0.000000190
14 0.000000104
15 0.000000030
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
LA2= -0.0504296072 FOR I,J -> A,B = 12 12 18 18
LA2= -0.0711827922 FOR I,J -> A,B = 13 13 15 15
MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE
MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE
GROUND STATE CCSD PROPERTIES
----------------------------
X-COMPONENT Y-COMPONENT Z-COMPONENT
----------- ----------- -----------
---------------------------------------------------------------------
CCSD DIPOLE MOM. -1.429314551 0.286433110 -0.000000000
---------------------------------------------------------------------
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
1.9820 1.9778 1.9743 1.9668 1.9658 1.9657 1.9591 1.9552 1.9568 1.9589
1.9536 1.9354 1.9226 0.0234 0.0673 0.0210 0.0188 0.0587 0.0168 0.0322
0.0259 0.0085 0.0080 0.0261 0.0091 0.0104 0.0089 0.0077 0.0078 0.0284
0.0036 0.0207 0.0124 0.0002 0.0003 0.0002 0.0001 0.0113 0.0067 0.0002
0.0085 0.0033 0.0001 0.0032 0.0067 0.0075 0.0047 0.0047 0.0044 0.0035
0.0060 0.0024 0.0019 0.0015 0.0026 0.0005 0.0031 0.0003 0.0009 0.0010
0.0016 0.0014 0.0007 0.0011 0.0001 0.0006 0.0006 0.0015 0.0008 0.0022
0.0007 0.0015 0.0004 0.0008 0.0012 0.0003 0.0009 0.0005 0.0017 0.0004
0.0013 0.0033 0.0007 0.0004 0.0001
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
THERE ARE 25.47 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
THERE ARE 0.53 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
RIGHT EOM-CC NATURAL ORBITALS
-----------------------------
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
BUT ARE NOT PRINTED OUT.
1 2 3 4 5
2.0000 2.0000 2.0000 2.0000 2.0000
A A A A A
1 C 1 S 0.000120 0.000170 1.001861 0.000572 0.000211
2 C 1 S 0.000113 0.000126 0.003904 0.000101 0.000069
3 C 1 S 0.002699 0.002766 -0.001881 0.002527 0.002296
4 C 1 X -0.000153 -0.000053 -0.000715 -0.000083 -0.000029
5 C 1 Y -0.000035 0.000021 -0.000367 -0.000122 -0.000157
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
7 C 1 X -0.000918 0.000389 -0.000591 0.000128 -0.000666
8 C 1 Y -0.001605 -0.001841 -0.002045 -0.002859 -0.002375
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
10 C 1 XX -0.000184 -0.000112 0.000159 0.000053 0.000120
11 C 1 YY 0.000123 -0.000127 0.000823 0.000153 0.000002
12 C 1 ZZ 0.000061 0.000240 -0.000982 -0.000206 -0.000122
13 C 1 XY -0.000208 0.000597 0.000131 0.000161 -0.000034
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 0.000084 0.000000 -0.000469 1.001394 -0.034896
17 C 2 S 0.000065 -0.000012 0.000153 0.004246 -0.000369
18 C 2 S 0.003884 -0.002303 0.001088 -0.003932 0.001854
19 C 2 X -0.000043 -0.000184 -0.000064 -0.000500 -0.000090
20 C 2 Y 0.000146 0.000035 0.000248 0.000973 0.000063
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
22 C 2 X 0.001279 -0.001304 0.001469 -0.000115 0.001041
23 C 2 Y 0.002344 -0.001459 0.000798 0.001573 -0.000709
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.000213 -0.000077 -0.000104 0.000461 -0.000398
26 C 2 YY -0.000237 0.000103 0.000198 0.000442 -0.000020
27 C 2 ZZ 0.000024 -0.000026 -0.000094 -0.000903 0.000418
28 C 2 XY 0.000042 0.000043 0.000193 0.000731 -0.000344
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 0.000036 0.000125 -0.000096 0.034331 1.001446
32 C 3 S 0.000068 0.000120 0.000223 -0.000073 0.004273
33 C 3 S -0.002242 0.004129 -0.000758 -0.000022 -0.006139
34 C 3 X 0.000140 0.000020 0.000106 0.000071 0.000178
35 C 3 Y 0.000029 0.000066 0.000227 0.000057 0.000368
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
37 C 3 X 0.000784 -0.000627 0.000146 -0.000683 0.001238
38 C 3 Y -0.001618 0.002601 0.000563 -0.001140 0.000473
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
40 C 3 XX -0.000067 0.000224 -0.000040 -0.000043 0.000235
41 C 3 YY 0.000105 -0.000301 0.000043 -0.000291 0.000572
42 C 3 ZZ -0.000038 0.000077 -0.000002 0.000335 -0.000807
43 C 3 XY -0.000092 -0.000421 0.000151 0.000454 -0.000507
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 N 4 S 1.001906 0.000128 0.000158 0.000217 0.000161
47 N 4 S 0.003460 -0.000212 0.000714 0.000768 0.000275
48 N 4 S -0.008751 0.000269 -0.003343 -0.003713 -0.001441
49 N 4 X -0.000012 -0.000122 0.000202 0.000062 0.000087
50 N 4 Y 0.000009 -0.000031 -0.000002 -0.000201 -0.000044
51 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
52 N 4 X -0.002068 -0.000386 -0.002835 -0.001738 -0.001223
53 N 4 Y 0.001378 -0.000274 0.000226 0.002077 -0.000169
54 N 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
55 N 4 XX 0.000290 0.000003 -0.000415 -0.000121 0.000016
56 N 4 YY -0.000093 0.000081 -0.000033 -0.000363 0.000010
57 N 4 ZZ -0.000197 -0.000084 0.000448 0.000484 -0.000025
58 N 4 XY -0.000288 -0.000076 -0.000020 0.000250 -0.000176
59 N 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
61 N 5 S -0.000303 1.001833 -0.000060 0.000118 0.000141
62 N 5 S -0.000135 0.003054 0.000538 0.000227 0.000667
63 N 5 S 0.000131 -0.009240 -0.002223 -0.001393 -0.002550
64 N 5 X 0.000055 -0.002268 -0.000087 -0.000063 -0.000003
65 N 5 Y -0.000058 -0.000242 0.000099 0.000010 -0.000168
66 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
67 N 5 X 0.000179 0.002867 0.001394 0.000648 0.001225
68 N 5 Y -0.000317 0.000699 0.000054 -0.000700 0.000625
69 N 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
70 N 5 XX -0.000008 0.000171 -0.000225 0.000065 -0.000151
71 N 5 YY 0.000066 0.000081 -0.000022 -0.000050 -0.000190
72 N 5 ZZ -0.000058 -0.000252 0.000247 -0.000015 0.000342
73 N 5 XY 0.000050 -0.000110 -0.000070 0.000126 -0.000168
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
76 H 6 S -0.000056 0.000026 -0.000658 0.000177 0.000254
77 H 6 S 0.000449 0.000452 0.001836 0.000968 0.000837
78 H 6 X 0.000154 -0.000227 0.000120 -0.000049 0.000024
79 H 6 Y 0.000043 0.000055 0.000612 0.000104 0.000008
80 H 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
81 H 7 S -0.000614 -0.000142 -0.000240 -0.000143 -0.000214
82 H 7 S -0.000005 0.000025 -0.000367 -0.000400 -0.000180
83 H 7 X -0.000653 -0.000014 0.000306 0.000138 -0.000034
84 H 7 Y 0.000326 0.000050 0.000102 -0.000263 0.000059
85 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
86 H 8 S 0.000000 -0.000171 0.000107 -0.000895 0.000238
87 H 8 S 0.000669 -0.000606 0.000637 0.001514 0.000074
88 H 8 X 0.000056 -0.000039 -0.000093 -0.000466 0.000145
89 H 8 Y -0.000173 0.000048 -0.000002 -0.000610 0.000223
90 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
91 H 9 S -0.000206 -0.000056 0.000229 0.000222 -0.000754
92 H 9 S -0.000511 0.000634 0.000241 -0.000065 0.001180
93 H 9 X 0.000031 -0.000126 -0.000034 -0.000102 0.000205
94 H 9 Y -0.000004 -0.000206 0.000042 0.000261 -0.000651
95 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10
1.9820 1.9778 1.9743 1.9668 1.9658
A A A A A
1 C 1 S -0.014370 -0.001395 0.011510 0.000869 -0.002289
2 C 1 S 0.194725 0.025308 -0.204167 0.203832 0.009825
3 C 1 S 0.062298 0.031244 -0.136541 0.096620 0.058888
4 C 1 X -0.001152 0.141862 0.001736 0.000255 0.137736
5 C 1 Y -0.064619 -0.012252 -0.039267 -0.049378 0.106815
6 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
7 C 1 X 0.004784 0.040604 0.006419 -0.016744 0.024369
8 C 1 Y 0.018604 -0.023068 0.020989 0.000931 0.006243
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
10 C 1 XX 0.011138 -0.006006 -0.014494 -0.017908 0.002186
11 C 1 YY 0.002001 0.006685 0.006959 0.024808 -0.006070
12 C 1 ZZ -0.013138 -0.000679 0.007535 -0.006900 0.003884
13 C 1 XY -0.003824 -0.024465 0.003387 0.009188 -0.014572
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 -0.011155 0.010090 -0.013608 -0.001195 -0.008035
17 C 2 S 0.154570 -0.106447 0.242652 0.102795 0.196466
18 C 2 S 0.061682 -0.033014 0.144039 0.076524 0.192182
19 C 2 X 0.040931 0.050179 0.064625 0.099585 -0.229277
20 C 2 Y 0.046380 -0.056983 -0.061687 0.005319 -0.110233
21 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
22 C 2 X -0.006093 0.026115 0.032260 0.040352 -0.042769
23 C 2 Y -0.009872 -0.014343 -0.011994 0.012419 -0.029370
24 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
25 C 2 XX 0.001220 0.010018 0.015113 0.004281 -0.001092
26 C 2 YY 0.008286 -0.016539 -0.007266 -0.000427 0.001098
27 C 2 ZZ -0.009505 0.006521 -0.007846 -0.003854 -0.000006
28 C 2 XY -0.003192 0.006984 -0.000396 0.019891 0.001424
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 -0.011874 -0.008099 -0.014424 0.004285 0.004341
32 C 3 S 0.155859 0.086565 0.245991 -0.033445 -0.183513
33 C 3 S 0.089279 0.035321 0.148105 -0.073898 -0.136820
34 C 3 X -0.021067 0.077762 -0.074700 -0.185957 -0.041704
35 C 3 Y 0.053172 0.031036 -0.044828 0.087152 0.005184
36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
37 C 3 X -0.010278 0.023872 -0.035407 -0.038550 0.017443
38 C 3 Y 0.009588 0.016587 -0.004004 -0.007370 0.006433
39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
40 C 3 XX 0.002072 -0.006413 0.013124 0.000727 0.008866
41 C 3 YY 0.007806 0.012002 -0.005309 0.000954 -0.012831
42 C 3 ZZ -0.009878 -0.005589 -0.007815 -0.001681 0.003965
43 C 3 XY 0.005255 0.016286 -0.004052 -0.013861 0.012417
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 N 4 S -0.010261 0.009408 0.001354 0.001472 0.000294
47 N 4 S 0.236092 -0.281441 -0.100070 -0.129901 -0.068559
48 N 4 S 0.203087 -0.215278 -0.072641 -0.142895 -0.078136
49 N 4 X 0.044104 0.044353 -0.014392 0.263388 -0.103507
50 N 4 Y -0.011544 0.001642 -0.122684 -0.081564 -0.093473
51 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
52 N 4 X 0.039275 -0.007810 -0.016146 0.087741 -0.060827
53 N 4 Y -0.011791 0.021127 -0.048697 -0.022315 -0.043358
54 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
55 N 4 XX 0.005262 -0.000783 -0.008013 0.001948 -0.008892
56 N 4 YY 0.004141 -0.005998 0.007511 0.001193 0.009014
57 N 4 ZZ -0.009403 0.006781 0.000502 -0.003141 -0.000123
58 N 4 XY 0.000865 0.000955 -0.007693 0.004269 0.004877
59 N 4 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
60 N 4 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
61 N 5 S -0.009379 -0.006983 -0.000199 -0.002546 0.001765
62 N 5 S 0.236805 0.304164 -0.072807 -0.127086 0.096219
63 N 5 S 0.209733 0.263657 -0.058530 -0.152691 0.117514
64 N 5 X -0.051261 0.043485 -0.012332 -0.219223 0.126239
65 N 5 Y 0.004316 0.005576 -0.107465 0.079331 0.121311
66 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
67 N 5 X 0.001733 0.069085 -0.022946 -0.155642 0.101203
68 N 5 Y 0.005686 0.004960 -0.044040 0.021028 0.057479
69 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
70 N 5 XX 0.003853 -0.005408 -0.001220 0.016843 -0.007851
71 N 5 YY 0.003646 0.008811 0.002694 -0.008845 0.001099
72 N 5 ZZ -0.007499 -0.003403 -0.001475 -0.007997 0.006753
73 N 5 XY -0.001745 -0.001258 0.014503 -0.005434 -0.010176
74 N 5 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
75 N 5 YZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
76 H 6 S 0.057789 0.011854 -0.137042 0.091899 0.090827
77 H 6 S -0.000347 0.009684 -0.040744 0.020582 0.031399
78 H 6 X -0.000791 0.003101 0.002103 -0.001881 0.000867
79 H 6 Y -0.009377 -0.001409 0.015341 -0.004883 -0.008771
80 H 6 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
81 H 7 S 0.081529 -0.163478 -0.074499 -0.254320 -0.015974
82 H 7 S 0.008684 -0.024158 -0.005285 -0.041032 -0.010211
83 H 7 X 0.012062 -0.020897 -0.010820 -0.026296 -0.001859
84 H 7 Y -0.006249 0.011720 0.003390 0.014267 -0.000992
85 H 7 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
86 H 8 S 0.040725 -0.063385 0.131002 0.012162 0.300700
87 H 8 S -0.005154 -0.015441 0.033767 0.013440 0.086052
88 H 8 X 0.005266 -0.005020 0.011716 -0.000724 0.018156
89 H 8 Y 0.004925 -0.007035 0.007981 0.000162 0.017625
90 H 8 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
91 H 9 S 0.043810 0.051949 0.137048 -0.139083 -0.139139
92 H 9 S 0.006442 0.014612 0.033258 -0.052953 -0.043431
93 H 9 X -0.002657 -0.001536 -0.009511 0.005795 0.004830
94 H 9 Y 0.006325 0.007278 0.011629 -0.010939 -0.009513
95 H 9 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
11 12 13 14 15
1.9657 1.9591 1.9589 1.9568 1.9552
A A A A A
1 C 1 S -0.005586 0.004128 -0.007160 0.000000 0.002022
2 C 1 S 0.156999 0.070799 -0.109466 0.000000 0.034020
3 C 1 S 0.138959 0.084429 -0.040665 0.000000 0.040749
4 C 1 X -0.044078 -0.135234 -0.105442 0.000000 0.306821
5 C 1 Y 0.289137 -0.180291 0.225659 -0.000000 -0.089024
6 C 1 Z 0.000000 -0.000000 -0.000000 0.236369 -0.000000
7 C 1 X -0.016861 -0.014784 0.012737 0.000000 0.101291
8 C 1 Y 0.070843 -0.083582 0.039461 -0.000000 -0.039209
9 C 1 Z 0.000000 -0.000000 -0.000000 0.117373 -0.000000
10 C 1 XX 0.000654 0.019022 0.000873 0.000000 0.002483
11 C 1 YY -0.004342 -0.016182 -0.001873 -0.000000 -0.004838
12 C 1 ZZ 0.003688 -0.002839 0.001000 0.000000 0.002355
13 C 1 XY 0.005759 0.019738 0.026805 0.000000 -0.014821
14 C 1 XZ 0.000000 0.000000 0.000000 -0.018427 0.000000
15 C 1 YZ -0.000000 0.000000 0.000000 -0.020863 0.000000
16 C 2 S -0.000738 -0.001982 0.002075 -0.000000 0.000368
17 C 2 S 0.001594 -0.043158 0.090116 0.000000 0.007994
18 C 2 S 0.028478 -0.032672 0.120346 -0.000000 -0.041411
19 C 2 X 0.022313 -0.257191 0.128605 0.000000 0.096708
20 C 2 Y -0.125186 0.041680 0.254166 0.000000 0.143282
21 C 2 Z -0.000000 -0.000000 -0.000000 0.223927 -0.000000
22 C 2 X 0.000384 -0.075550 0.074983 0.000000 0.029942
23 C 2 Y -0.026306 0.004597 0.048464 0.000000 0.038360
24 C 2 Z -0.000000 0.000000 -0.000000 0.117486 -0.000000
25 C 2 XX 0.008484 -0.021858 -0.015669 -0.000000 -0.009034
26 C 2 YY -0.012636 0.025282 0.020653 0.000000 0.011651
27 C 2 ZZ 0.004153 -0.003424 -0.004985 -0.000000 -0.002617
28 C 2 XY -0.007175 0.007574 -0.007345 -0.000000 -0.031273
29 C 2 XZ -0.000000 0.000000 -0.000000 0.004233 -0.000000
30 C 2 YZ 0.000000 -0.000000 -0.000000 0.025285 -0.000000
31 C 3 S -0.005439 -0.001839 0.001027 -0.000000 -0.000740
32 C 3 S 0.122964 -0.095414 -0.026223 -0.000000 -0.019863
33 C 3 S 0.110535 -0.074770 -0.023606 -0.000000 -0.008625
34 C 3 X 0.024448 0.237730 -0.079065 -0.000000 -0.108620
35 C 3 Y -0.202783 -0.229734 0.006353 -0.000000 -0.261405
36 C 3 Z -0.000000 0.000000 -0.000000 0.119047 -0.000000
37 C 3 X 0.006725 0.078605 0.031114 0.000000 -0.046223
38 C 3 Y -0.056028 -0.077548 0.047951 -0.000000 -0.101733
39 C 3 Z -0.000000 0.000000 -0.000000 0.044189 -0.000000
40 C 3 XX 0.008000 -0.007029 0.020844 0.000000 -0.002360
41 C 3 YY -0.012352 0.004926 -0.023472 -0.000000 -0.002651
42 C 3 ZZ 0.004352 0.002103 0.002628 0.000000 0.005011
43 C 3 XY -0.004706 -0.006333 0.002070 -0.000000 -0.034888
44 C 3 XZ 0.000000 -0.000000 0.000000 -0.010327 0.000000
45 C 3 YZ 0.000000 -0.000000 -0.000000 0.011183 -0.000000
46 N 4 S -0.000133 0.003629 0.001677 0.000000 -0.000342
47 N 4 S -0.063029 0.082468 0.076153 0.000000 0.016785
48 N 4 S -0.069227 0.097918 0.109348 0.000000 0.038232
49 N 4 X -0.000627 0.301965 0.125513 0.000000 -0.157634
50 N 4 Y 0.120138 -0.073864 -0.247644 -0.000000 -0.194827
51 N 4 Z 0.000000 -0.000000 -0.000000 0.435704 -0.000000
52 N 4 X -0.003675 0.107350 0.041313 0.000000 -0.068844
53 N 4 Y 0.059436 -0.029245 -0.086859 -0.000000 -0.109418
54 N 4 Z 0.000000 -0.000000 -0.000000 0.300110 -0.000000
55 N 4 XX -0.002520 0.000260 -0.015023 -0.000000 0.001385
56 N 4 YY 0.001801 -0.001332 0.014980 0.000000 -0.002295
57 N 4 ZZ 0.000719 0.001073 0.000044 0.000000 0.000910
58 N 4 XY 0.008833 0.016676 -0.001736 -0.000000 -0.015012
59 N 4 XZ 0.000000 -0.000000 -0.000000 0.011469 -0.000000
60 N 4 YZ 0.000000 -0.000000 0.000000 -0.005283 0.000000
61 N 5 S -0.000331 0.002989 0.003609 0.000000 0.000039
62 N 5 S -0.139802 -0.005756 0.013596 -0.000000 -0.032624
63 N 5 S -0.120158 -0.019105 0.053643 -0.000000 -0.062311
64 N 5 X 0.078673 0.074060 0.378039 0.000000 -0.059287
65 N 5 Y 0.011320 0.086754 -0.057865 0.000000 0.360989
66 N 5 Z 0.000000 -0.000000 -0.000000 0.123810 -0.000000
67 N 5 X 0.024415 0.062773 0.271642 0.000000 -0.026785
68 N 5 Y 0.004220 0.028276 0.005981 0.000000 0.148269
69 N 5 Z 0.000000 -0.000000 -0.000000 0.055157 -0.000000
70 N 5 XX -0.009629 -0.002767 -0.020775 -0.000000 0.002933
71 N 5 YY 0.008290 -0.000768 0.008512 0.000000 -0.001664
72 N 5 ZZ 0.001339 0.003534 0.012263 0.000000 -0.001269
73 N 5 XY -0.002583 -0.014828 0.006769 -0.000000 -0.024230
74 N 5 XZ -0.000000 0.000000 0.000000 -0.013830 0.000000
75 N 5 YZ 0.000000 -0.000000 0.000000 0.001751 0.000000
76 H 6 S 0.301565 -0.133844 0.103833 -0.000000 -0.030215
77 H 6 S 0.084243 -0.055226 0.061855 -0.000000 -0.020448
78 H 6 X -0.005865 -0.003608 -0.007423 0.000000 0.005537
79 H 6 Y -0.024803 0.006009 -0.003378 -0.000000 -0.001040
80 H 6 Z 0.000000 -0.000000 -0.000000 0.008818 -0.000000
81 H 7 S -0.002124 -0.229565 -0.169413 -0.000000 0.063170
82 H 7 S -0.003438 -0.086603 -0.067717 -0.000000 0.029078
83 H 7 X 0.000968 -0.011759 -0.011715 -0.000000 -0.001586
84 H 7 Y 0.001453 0.009733 0.001193 -0.000000 -0.008675
85 H 7 Z 0.000000 -0.000000 -0.000000 0.017834 -0.000000
86 H 8 S 0.043516 0.115102 -0.183243 -0.000000 -0.160074
87 H 8 S 0.005836 0.050626 -0.090609 -0.000000 -0.077734
88 H 8 X 0.004875 -0.001694 -0.009047 -0.000000 -0.004407
89 H 8 Y 0.001268 0.009377 -0.003448 -0.000000 -0.002763
90 H 8 Z -0.000000 -0.000000 -0.000000 0.008364 -0.000000
91 H 9 S 0.209886 0.219934 -0.072028 0.000000 0.153980
92 H 9 S 0.055749 0.099099 -0.024177 0.000000 0.072713
93 H 9 X -0.012125 -0.004070 -0.003914 -0.000000 -0.007623
94 H 9 Y 0.014395 0.010244 -0.004554 0.000000 0.002250
95 H 9 Z -0.000000 0.000000 -0.000000 0.004264 -0.000000
16 17 18 19 20
1.9536 1.9354 1.9226 0.0673 0.0587
A A A A A
1 C 1 S -0.004327 -0.000000 -0.000000 -0.000000 -0.000000
2 C 1 S -0.024111 -0.000000 -0.000000 -0.000000 -0.000000
3 C 1 S 0.003003 -0.000000 -0.000000 -0.000000 0.000000
4 C 1 X -0.127690 -0.000000 0.000000 -0.000000 -0.000000
5 C 1 Y -0.123231 0.000000 0.000000 0.000000 0.000000
6 C 1 Z 0.000000 0.095188 -0.349554 0.547752 0.213071
7 C 1 X 0.009382 0.000000 0.000000 -0.000000 0.000000
8 C 1 Y -0.087577 0.000000 0.000000 0.000000 -0.000000
9 C 1 Z 0.000000 0.059089 -0.278097 0.247896 0.114342
10 C 1 XX 0.042918 0.000000 0.000000 -0.000000 -0.000000
11 C 1 YY -0.037507 -0.000000 -0.000000 0.000000 0.000000
12 C 1 ZZ -0.005411 0.000000 0.000000 -0.000000 -0.000000
13 C 1 XY 0.002554 0.000000 -0.000000 -0.000000 -0.000000
14 C 1 XZ -0.000000 0.036368 -0.003613 0.014948 -0.043520
15 C 1 YZ -0.000000 -0.017776 0.009974 0.006999 0.009824
16 C 2 S -0.001043 0.000000 0.000000 -0.000000 0.000000
17 C 2 S 0.037754 0.000000 0.000000 -0.000000 -0.000000
18 C 2 S 0.100795 0.000000 0.000000 0.000000 0.000000
19 C 2 X 0.216517 0.000000 0.000000 -0.000000 0.000000
20 C 2 Y -0.220236 -0.000000 -0.000000 0.000000 -0.000000
21 C 2 Z -0.000000 0.019233 0.377582 0.391088 -0.446056
22 C 2 X 0.109327 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.106381 -0.000000 -0.000000 0.000000 -0.000000
24 C 2 Z -0.000000 -0.002604 0.298493 0.153929 -0.218361
25 C 2 XX 0.009493 0.000000 0.000000 0.000000 0.000000
26 C 2 YY -0.014649 -0.000000 -0.000000 -0.000000 0.000000
27 C 2 ZZ 0.005156 0.000000 0.000000 -0.000000 -0.000000
28 C 2 XY 0.004789 -0.000000 -0.000000 0.000000 0.000000
29 C 2 XZ -0.000000 0.021294 0.015630 0.012106 0.043486
30 C 2 YZ 0.000000 -0.017423 -0.000031 -0.026807 -0.013273
31 C 3 S -0.002948 -0.000000 0.000000 -0.000000 -0.000000
32 C 3 S -0.046671 -0.000000 -0.000000 -0.000000 -0.000000
33 C 3 S -0.060347 -0.000000 0.000000 -0.000000 -0.000000
34 C 3 X -0.272535 -0.000000 -0.000000 -0.000000 -0.000000
35 C 3 Y -0.133101 -0.000000 -0.000000 -0.000000 -0.000000
36 C 3 Z -0.000000 0.302350 0.278549 -0.144820 0.586915
37 C 3 X -0.050829 -0.000000 -0.000000 0.000000 0.000000
38 C 3 Y -0.011543 0.000000 -0.000000 -0.000000 -0.000000
39 C 3 Z -0.000000 0.220644 0.194318 -0.072530 0.268191
40 C 3 XX 0.019776 0.000000 -0.000000 -0.000000 -0.000000
41 C 3 YY -0.022473 -0.000000 0.000000 0.000000 0.000000
42 C 3 ZZ 0.002697 0.000000 0.000000 -0.000000 -0.000000
43 C 3 XY 0.005580 0.000000 -0.000000 -0.000000 -0.000000
44 C 3 XZ 0.000000 0.006557 -0.026304 -0.047097 0.005286
45 C 3 YZ 0.000000 0.026216 -0.006971 -0.019234 -0.011391
46 N 4 S -0.000815 -0.000000 -0.000000 -0.000000 0.000000
47 N 4 S 0.023797 0.000000 -0.000000 -0.000000 0.000000
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51 N 4 Z 0.000000 -0.314940 -0.049594 -0.477942 0.086134
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54 N 4 Z 0.000000 -0.279262 -0.046383 -0.151100 0.020000
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59 N 4 XZ 0.000000 0.003296 -0.010987 0.029319 0.019263
60 N 4 YZ 0.000000 0.000128 -0.023872 -0.001811 0.044478
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62 N 5 S 0.046399 -0.000000 -0.000000 0.000000 0.000000
63 N 5 S 0.082179 0.000000 -0.000000 0.000000 -0.000000
64 N 5 X 0.251006 0.000000 0.000000 0.000000 -0.000000
65 N 5 Y 0.194388 0.000000 0.000000 0.000000 -0.000000
66 N 5 Z 0.000000 0.399053 -0.187489 -0.365806 -0.494092
67 N 5 X 0.220934 0.000000 0.000000 0.000000 0.000000
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69 N 5 Z 0.000000 0.273501 -0.131127 -0.130388 -0.175462
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73 N 5 XY -0.008653 0.000000 -0.000000 0.000000 0.000000
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79 H 6 Y 0.005936 -0.000000 -0.000000 0.000000 0.000000
80 H 6 Z 0.000000 0.003667 -0.012362 0.021826 0.009390
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82 H 7 S 0.010452 -0.000000 0.000000 0.000000 -0.000000
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84 H 7 Y 0.009573 0.000000 -0.000000 -0.000000 -0.000000
85 H 7 Z 0.000000 -0.015831 -0.002519 -0.010201 0.001597
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88 H 8 X 0.005481 0.000000 0.000000 -0.000000 -0.000000
89 H 8 Y -0.003641 -0.000000 -0.000000 0.000000 0.000000
90 H 8 Z -0.000000 0.001061 0.014607 0.014668 -0.015504
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94 H 9 Y -0.005529 -0.000000 -0.000000 -0.000000 -0.000000
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21 22 23 24 25
0.0322 0.0284 0.0261 0.0259 0.0234
A A A A A
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3 C 1 S -0.351332 -0.251847 -0.113993 0.201369 -0.222373
4 C 1 X 0.033347 0.356344 -0.173374 0.527231 0.138657
5 C 1 Y 0.175185 0.212067 0.073853 -0.161616 -0.203618
6 C 1 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000
7 C 1 X -0.002109 0.142117 -0.016261 0.174232 0.007327
8 C 1 Y 0.182809 0.014952 0.054467 -0.052383 0.050781
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
10 C 1 XX 0.068566 0.046244 0.010117 0.001092 -0.049626
11 C 1 YY -0.038821 -0.019174 0.007519 -0.035069 0.086010
12 C 1 ZZ -0.029744 -0.027070 -0.017636 0.033976 -0.036384
13 C 1 XY -0.010517 0.009455 -0.051218 0.043343 0.051313
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 0.008130 -0.000148 0.143311 0.088424 -0.044438
17 C 2 S 0.076896 -0.018953 0.600702 0.372669 -0.161196
18 C 2 S 0.070195 0.186012 0.517803 0.433278 -0.101093
19 C 2 X -0.150515 0.148282 -0.034925 0.201953 0.241712
20 C 2 Y 0.316613 -0.318408 0.221868 -0.035574 0.094609
21 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
22 C 2 X -0.038091 0.180983 0.104245 0.194454 0.032228
23 C 2 Y 0.116718 -0.067739 0.129228 0.062949 0.035392
24 C 2 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
25 C 2 XX 0.020827 -0.054626 -0.021716 -0.033927 0.007406
26 C 2 YY -0.037676 0.043762 -0.019923 -0.005691 0.032012
27 C 2 ZZ 0.016848 0.010864 0.041639 0.039618 -0.039418
28 C 2 XY 0.056933 -0.006629 -0.020419 0.048119 0.094251
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 0.065294 -0.015384 -0.132426 -0.026212 -0.074997
32 C 3 S 0.309265 -0.095517 -0.538208 -0.119370 -0.279026
33 C 3 S 0.305483 -0.202868 -0.432365 -0.328720 -0.170742
34 C 3 X 0.201750 0.125523 -0.002465 0.429117 -0.102785
35 C 3 Y 0.357290 -0.088901 -0.190805 0.125104 0.083350
36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
37 C 3 X 0.039882 0.117994 0.078931 0.212430 -0.039178
38 C 3 Y 0.186036 -0.033788 -0.103316 -0.063014 -0.057526
39 C 3 Z 0.000000 -0.000000 0.000000 -0.000000 0.000000
40 C 3 XX -0.025081 0.014673 0.003746 0.067755 -0.003547
41 C 3 YY -0.003586 -0.005766 0.019347 -0.063344 0.044431
42 C 3 ZZ 0.028667 -0.008907 -0.023092 -0.004410 -0.040884
43 C 3 XY -0.075691 0.079388 -0.005516 0.014935 -0.063240
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 N 4 S -0.012313 0.171908 -0.075854 -0.024980 -0.048415
47 N 4 S -0.042471 0.645603 -0.287297 -0.099004 -0.150409
48 N 4 S 0.025197 0.257039 -0.129517 -0.066014 -0.034136
49 N 4 X 0.186962 0.283994 -0.009434 0.122512 0.484083
50 N 4 Y 0.428867 0.063823 0.398484 0.196559 -0.098542
51 N 4 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
52 N 4 X 0.058357 0.033070 0.011660 0.003631 0.056482
53 N 4 Y 0.079225 0.068784 0.110678 0.043149 -0.025517
54 N 4 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
55 N 4 XX -0.029838 -0.059078 -0.034583 0.012082 0.057321
56 N 4 YY 0.039794 -0.019232 0.065808 -0.018725 -0.025754
57 N 4 ZZ -0.009956 0.078310 -0.031225 0.006642 -0.031567
58 N 4 XY -0.010781 -0.022177 0.004086 -0.053198 -0.089370
59 N 4 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
60 N 4 YZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
61 N 5 S -0.031957 0.003004 0.070419 -0.116301 0.054055
62 N 5 S -0.131231 0.057287 0.307382 -0.444590 0.178478
63 N 5 S -0.030246 0.077628 0.231830 -0.180124 0.087746
64 N 5 X -0.006196 -0.441348 -0.352054 0.269911 0.178198
65 N 5 Y 0.585778 -0.058498 -0.175418 -0.265080 -0.053201
66 N 5 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
67 N 5 X -0.026835 0.069863 -0.031502 0.099721 -0.181410
68 N 5 Y 0.219007 0.041105 -0.056637 -0.105663 -0.049999
69 N 5 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
70 N 5 XX -0.029745 -0.039836 0.023047 -0.039936 0.041898
71 N 5 YY 0.044308 0.043875 -0.041377 0.075983 -0.027868
72 N 5 ZZ -0.014564 -0.004039 0.018329 -0.036046 -0.014031
73 N 5 XY 0.049262 0.001315 -0.012592 -0.062371 0.003843
74 N 5 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
76 H 6 S 0.022440 0.176176 0.055837 -0.187388 0.382122
77 H 6 S -0.005022 0.057647 0.015860 -0.058048 0.079950
78 H 6 X 0.001114 0.017601 -0.010460 0.035474 0.007068
79 H 6 Y -0.001684 -0.019750 -0.000822 -0.001124 0.001790
80 H 6 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
81 H 7 S -0.020208 -0.258826 0.020560 0.152913 0.486306
82 H 7 S -0.012637 -0.046701 -0.018980 0.025057 0.136674
83 H 7 X 0.008111 -0.009181 0.015081 0.012896 0.010686
84 H 7 Y 0.018205 0.016770 0.009455 0.003648 -0.001435
85 H 7 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
86 H 8 S 0.058968 -0.022435 -0.345063 -0.132505 0.306707
87 H 8 S 0.018817 -0.006504 -0.083039 -0.013839 0.106105
88 H 8 X -0.012127 0.018765 -0.016325 -0.000375 -0.005256
89 H 8 Y 0.016602 -0.011804 0.002102 -0.010665 -0.005387
90 H 8 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
91 H 9 S -0.011476 -0.055996 0.273567 -0.021607 0.309807
92 H 9 S 0.006734 -0.031293 0.060337 -0.040412 0.063020
93 H 9 X 0.019439 -0.004178 -0.014355 0.017630 -0.002047
94 H 9 Y 0.007414 0.008939 0.007616 0.018859 -0.004210
95 H 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
26 27 28 29 30
0.0210 0.0207 0.0188 0.0168 0.0124
A A A A A
1 C 1 S -0.026840 0.007378 0.075503 -0.010640 0.064596
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3 C 1 S -0.134179 0.058027 0.110735 -0.009491 -0.273436
4 C 1 X -0.359245 -0.293984 0.034733 -0.045619 0.195958
5 C 1 Y -0.063627 0.188553 0.764170 -0.084612 0.293810
6 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
7 C 1 X -0.104270 -0.094889 0.044869 -0.070578 -0.096937
8 C 1 Y 0.069263 -0.029919 -0.050887 0.023323 0.077955
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
10 C 1 XX 0.018706 -0.007807 0.030367 -0.002821 -0.089695
11 C 1 YY 0.005676 0.002944 -0.049222 0.001418 0.108139
12 C 1 ZZ -0.024382 0.004863 0.018855 0.001404 -0.018445
13 C 1 XY -0.016143 -0.028077 -0.005493 -0.063746 -0.010297
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
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17 C 2 S 0.256452 0.101444 -0.111275 -0.132003 0.140672
18 C 2 S 0.189099 0.095280 -0.069821 0.073657 0.011698
19 C 2 X 0.029762 0.559431 0.078999 0.600379 0.002354
20 C 2 Y -0.332826 -0.223813 0.200928 0.520263 -0.133829
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
22 C 2 X 0.109150 0.111397 -0.014255 -0.004624 0.078368
23 C 2 Y -0.084459 -0.094214 -0.062773 -0.031139 0.120256
24 C 2 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
25 C 2 XX -0.080085 -0.017103 -0.014275 -0.029481 -0.042816
26 C 2 YY 0.039881 0.016444 0.040458 0.023456 0.011111
27 C 2 ZZ 0.040204 0.000658 -0.026183 0.006026 0.031705
28 C 2 XY -0.018782 0.053141 -0.009111 -0.013188 0.042515
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 0.030249 -0.107995 0.001972 0.026297 0.047519
32 C 3 S 0.112846 -0.397024 -0.014106 0.065492 0.122070
33 C 3 S 0.097018 -0.308359 -0.037075 -0.062361 -0.238107
34 C 3 X 0.525028 0.272397 -0.117729 0.340460 0.276041
35 C 3 Y -0.170442 0.488781 -0.046789 -0.571903 -0.148239
36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
37 C 3 X 0.088170 0.180637 -0.028744 0.083730 -0.094958
38 C 3 Y 0.111161 0.012735 -0.048633 0.069118 -0.136242
39 C 3 Z -0.000000 0.000000 -0.000000 0.000000 -0.000000
40 C 3 XX 0.004028 0.051344 -0.010085 0.061271 -0.072622
41 C 3 YY -0.028340 -0.002201 0.016256 -0.048118 0.090463
42 C 3 ZZ 0.024312 -0.049144 -0.006171 -0.013153 -0.017841
43 C 3 XY 0.038677 -0.042509 0.033531 -0.048899 -0.049729
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 N 4 S -0.083332 0.026327 -0.055034 -0.012498 0.071489
47 N 4 S -0.280073 0.091376 -0.172897 -0.049172 0.198597
48 N 4 S -0.097078 0.055659 -0.006487 -0.030173 -0.095612
49 N 4 X 0.241640 -0.391169 0.408658 -0.235350 -0.036616
50 N 4 Y -0.430923 -0.229230 -0.215240 0.139407 0.118739
51 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
52 N 4 X -0.037055 0.022901 -0.023035 0.047818 0.060426
53 N 4 Y 0.018124 -0.026914 0.080914 0.064702 -0.009028
54 N 4 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
55 N 4 XX 0.037234 0.002820 -0.050603 -0.030821 -0.023556
56 N 4 YY -0.002286 -0.020244 0.067597 0.051569 -0.022523
57 N 4 ZZ -0.034947 0.017424 -0.016994 -0.020748 0.046079
58 N 4 XY 0.006490 -0.009762 -0.008081 -0.054157 -0.046629
59 N 4 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
60 N 4 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
61 N 5 S 0.004966 -0.000782 0.008109 0.010164 0.319561
62 N 5 S 0.026886 0.003233 0.059190 0.053050 0.832409
63 N 5 S 0.025822 0.030875 0.107018 0.066139 -0.445498
64 N 5 X -0.152511 -0.049095 -0.271501 -0.162600 0.605787
65 N 5 Y 0.345410 0.280485 -0.104908 -0.024060 0.095328
66 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
67 N 5 X 0.000777 -0.026377 0.035788 0.046496 -0.747453
68 N 5 Y 0.103441 0.063490 0.055239 -0.084306 -0.113073
69 N 5 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
70 N 5 XX -0.017210 0.000162 -0.071656 -0.001747 0.005651
71 N 5 YY 0.009773 0.009626 0.038814 -0.014713 0.011906
72 N 5 ZZ 0.007437 -0.009788 0.032842 0.016460 -0.017557
73 N 5 XY 0.003477 0.042570 0.037334 -0.085141 0.013943
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77 H 6 S 0.037636 -0.039424 -0.183865 0.024598 -0.111302
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80 H 6 Z -0.000000 -0.000000 -0.000000 0.000000 0.000000
81 H 7 S 0.407089 -0.167980 0.331547 -0.124763 -0.120683
82 H 7 S 0.112196 -0.060645 0.097589 -0.057938 0.053745
83 H 7 X 0.005611 -0.007060 0.011022 0.003137 -0.013882
84 H 7 Y -0.012744 -0.011138 0.002994 0.009650 0.007221
85 H 7 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
86 H 8 S -0.290984 0.140421 0.168891 0.509167 -0.113744
87 H 8 S -0.086199 0.058321 0.042060 0.179479 0.073924
88 H 8 X 0.017546 0.018253 -0.008755 -0.024151 0.004845
89 H 8 Y -0.014109 -0.036082 -0.002830 -0.014886 -0.008823
90 H 8 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
91 H 9 S -0.332437 0.428073 0.025657 -0.384397 -0.078182
92 H 9 S -0.121593 0.113198 0.007936 -0.149266 -0.100700
93 H 9 X 0.013354 0.031704 -0.014859 -0.009889 -0.012986
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95 H 9 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
31 32 33 34 35
0.0113 0.0104 0.0091 0.0089 0.0085
A A A A A
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6 C 1 Z -0.288793 -0.000000 0.000000 0.210197 0.257091
7 C 1 X 0.000000 -0.046287 -0.036555 -0.000000 0.000000
8 C 1 Y -0.000000 0.175254 -0.044111 -0.000000 -0.000000
9 C 1 Z 0.077068 -0.000000 -0.000000 -0.270116 -0.219904
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12 C 1 ZZ -0.000000 -0.026498 0.112759 -0.000000 -0.000000
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14 C 1 XZ -0.133859 0.000000 0.000000 0.046066 -0.085115
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24 C 2 Z 0.091276 -0.000000 0.000000 0.526143 0.072788
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27 C 2 ZZ -0.000000 -0.026950 0.267010 -0.000000 0.000000
28 C 2 XY 0.000000 -0.237034 -0.123541 0.000000 -0.000000
29 C 2 XZ -0.067533 -0.000000 -0.000000 -0.338538 -0.002407
30 C 2 YZ 0.129436 0.000000 0.000000 -0.121330 -0.351817
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33 C 3 S -0.000000 -0.078112 0.401260 -0.000000 0.000000
34 C 3 X -0.000000 -0.102448 0.089775 -0.000000 -0.000000
35 C 3 Y -0.000000 0.259192 0.214386 -0.000000 -0.000000
36 C 3 Z 0.082402 0.000000 -0.000000 -0.417705 0.291730
37 C 3 X -0.000000 0.168472 -0.109956 0.000000 0.000000
38 C 3 Y -0.000000 -0.176185 -0.062696 0.000000 0.000000
39 C 3 Z -0.094749 -0.000000 0.000000 0.441894 -0.199852
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0.0019 0.0017 0.0016 0.0015 0.0015
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42 C 3 ZZ -0.000000 0.077660 -0.181603 0.214630 0.092499
43 C 3 XY -0.000000 0.152392 -0.233095 -0.106251 -0.406088
44 C 3 XZ -0.332458 -0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.443685 -0.000000 -0.000000 -0.000000 -0.000000
46 N 4 S -0.000000 -0.065489 0.150365 0.199880 -0.143360
47 N 4 S -0.000000 -0.156294 0.258862 0.456516 -0.311197
48 N 4 S 0.000000 -0.527883 -1.363494 -0.086656 0.313846
49 N 4 X -0.000000 -0.165261 0.027117 -0.404419 0.075039
50 N 4 Y -0.000000 -0.050457 -0.082392 0.041522 -0.253482
51 N 4 Z 0.104898 -0.000000 -0.000000 -0.000000 -0.000000
52 N 4 X 0.000000 -0.027789 -1.098977 1.181664 -0.183670
53 N 4 Y -0.000000 -0.455473 -0.188465 -0.416858 0.679642
54 N 4 Z -0.565672 0.000000 -0.000000 0.000000 0.000000
55 N 4 XX -0.000000 -0.201828 -0.358985 0.082499 -0.590916
56 N 4 YY 0.000000 0.124883 0.177295 0.097368 0.498101
57 N 4 ZZ -0.000000 0.076945 0.181691 -0.179866 0.092816
58 N 4 XY -0.000000 -0.133663 -0.341819 -0.639304 -0.096057
59 N 4 XZ 0.444848 -0.000000 0.000000 -0.000000 -0.000000
60 N 4 YZ -0.265002 0.000000 0.000000 0.000000 -0.000000
61 N 5 S -0.000000 0.024061 0.064735 0.006873 -0.097935
62 N 5 S -0.000000 0.065864 0.126329 -0.000985 -0.158858
63 N 5 S 0.000000 0.241154 -0.061007 -0.616887 1.353586
64 N 5 X -0.000000 -0.093578 -0.122618 0.092870 -0.123967
65 N 5 Y -0.000000 -0.026608 0.232430 -0.087602 0.102534
66 N 5 Z 0.004212 0.000000 0.000000 0.000000 -0.000000
67 N 5 X 0.000000 -0.565103 0.338747 0.330565 -0.379536
68 N 5 Y -0.000000 -0.111887 -1.158280 -0.309981 -0.086856
69 N 5 Z -0.034018 -0.000000 -0.000000 -0.000000 0.000000
70 N 5 XX -0.000000 0.433951 0.029152 -0.124811 -0.099230
71 N 5 YY 0.000000 -0.367955 -0.058735 0.071468 0.284852
72 N 5 ZZ -0.000000 -0.065996 0.029583 0.053343 -0.185622
73 N 5 XY 0.000000 0.160974 0.014602 0.087076 -0.201098
74 N 5 XZ 0.032892 0.000000 -0.000000 -0.000000 0.000000
75 N 5 YZ 0.047620 -0.000000 -0.000000 -0.000000 0.000000
76 H 6 S 0.000000 0.267556 0.134608 0.121178 -0.437050
77 H 6 S 0.000000 -0.274260 -1.105648 0.288809 0.780626
78 H 6 X 0.000000 -0.557857 -0.438862 0.321023 -0.353223
79 H 6 Y -0.000000 -0.400856 -0.631587 -0.086134 0.744846
80 H 6 Z -0.315903 -0.000000 -0.000000 0.000000 0.000000
81 H 7 S -0.000000 0.222665 -0.061440 -0.091164 0.062530
82 H 7 S 0.000000 -0.047179 -0.131165 0.588431 -0.284291
83 H 7 X -0.000000 0.047037 -0.040589 -0.699599 -0.040269
84 H 7 Y -0.000000 -0.046893 -0.234258 -0.031490 -0.740868
85 H 7 Z 0.733214 -0.000000 -0.000000 -0.000000 -0.000000
86 H 8 S 0.000000 0.122953 0.162207 0.387809 0.238151
87 H 8 S -0.000000 -0.299095 0.625950 -0.940337 -0.823964
88 H 8 X -0.000000 0.235219 0.054078 0.863905 0.196173
89 H 8 Y -0.000000 0.216529 -0.122661 -0.114109 0.343008
90 H 8 Z -0.701341 0.000000 0.000000 0.000000 0.000000
91 H 9 S -0.000000 0.336926 -0.138007 -0.129705 -0.187238
92 H 9 S 0.000000 -0.898659 1.125388 -0.106157 0.118557
93 H 9 X -0.000000 -0.794346 0.442473 0.029264 0.158201
94 H 9 Y -0.000000 0.365855 -0.392517 0.067890 -0.192809
95 H 9 Z 0.565351 -0.000000 -0.000000 -0.000000 -0.000000
81 82 83 84 85
0.0003 0.0003 0.0003 0.0002 0.0002
A A A A A
1 C 1 S -0.055651 -0.130720 -0.162541 -0.127356 -0.114274
2 C 1 S -0.122015 -0.255808 -0.337954 -0.138323 -0.212329
3 C 1 S -0.020829 -0.149832 -0.405338 5.613749 0.389468
4 C 1 X 0.037110 -0.347689 0.130619 0.144198 -0.159096
5 C 1 Y -0.136098 0.032971 0.063773 -0.073741 -0.212824
6 C 1 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
7 C 1 X -0.133310 -2.661149 1.209708 0.467522 -0.953546
8 C 1 Y 0.276410 0.910786 2.914318 -4.373750 -2.421803
9 C 1 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
10 C 1 XX 0.064716 0.038455 -0.050468 0.469416 0.293363
11 C 1 YY -0.099394 -0.029281 -0.100715 0.277046 -0.267373
12 C 1 ZZ 0.034678 -0.009174 0.151182 -0.746463 -0.025989
13 C 1 XY -0.348639 0.201639 -0.299369 -0.287817 -0.024637
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 -0.328730 0.067626 -0.015268 0.315008 -0.043163
17 C 2 S -0.674405 0.129207 -0.050302 0.582558 -0.033881
18 C 2 S 1.017755 -0.797726 -0.975776 -1.956706 3.813097
19 C 2 X 0.018134 0.142388 0.081522 0.048704 -0.130402
20 C 2 Y 0.457531 -0.024693 -0.372107 0.015150 -0.215565
21 C 2 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
22 C 2 X -0.722045 1.095719 0.472980 0.635685 1.300789
23 C 2 Y 0.500137 2.086584 -1.558959 -0.528590 -0.507305
24 C 2 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
25 C 2 XX -0.932691 -0.044932 0.179789 -0.156037 0.283747
26 C 2 YY 0.863303 -0.059538 -0.402762 -0.057404 -0.072309
27 C 2 ZZ 0.069388 0.104470 0.222973 0.213442 -0.211439
28 C 2 XY -0.753326 0.073303 0.145980 0.155260 0.303757
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 0.285479 -0.062961 0.019607 0.334187 0.213854
32 C 3 S 0.589566 -0.170236 -0.024236 0.569318 0.413407
33 C 3 S -0.925330 -1.126842 -2.286981 -3.544986 -1.406674
34 C 3 X -0.190219 -0.119467 -0.172279 -0.234724 0.219987
35 C 3 Y -0.446120 0.074462 -0.257524 0.080644 -0.221540
36 C 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.000000
37 C 3 X -0.798988 -0.229844 -0.263724 -0.988626 3.029309
38 C 3 Y -0.235891 -2.804659 -1.404728 -1.494565 -2.541837
39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
40 C 3 XX 0.462583 -0.058878 -0.167687 -0.024844 -0.155158
41 C 3 YY -0.394803 -0.097514 -0.282797 -0.389406 0.150843
42 C 3 ZZ -0.067780 0.156392 0.450485 0.414250 0.004315
43 C 3 XY -1.146268 0.112280 -0.138701 -0.009097 -0.250700
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 N 4 S 0.164710 0.259230 -0.489538 0.092737 0.102632
47 N 4 S 0.290828 0.448087 -0.868485 0.153788 0.171462
48 N 4 S -1.549877 -3.251888 4.952382 -1.660901 -1.789293
49 N 4 X 0.035174 0.196243 -0.082672 0.054307 0.095184
50 N 4 Y 0.203107 0.023719 0.140837 -0.029561 -0.051332
51 N 4 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
52 N 4 X 0.127395 -0.379480 1.345623 -1.841865 -0.593696
53 N 4 Y 0.716114 -1.184602 -1.616414 -0.944132 -0.485263
54 N 4 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
55 N 4 XX 0.340295 -0.238532 0.179704 -0.048510 -0.156130
56 N 4 YY -0.497825 0.050542 0.074886 0.071510 0.111925
57 N 4 ZZ 0.157530 0.187991 -0.254591 -0.023001 0.044205
58 N 4 XY -0.015260 0.117790 -0.086589 0.020242 0.000016
59 N 4 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
60 N 4 YZ -0.000000 0.000000 -0.000000 0.000000 0.000000
61 N 5 S -0.192516 -0.636242 -0.449769 0.177277 0.003375
62 N 5 S -0.342298 -1.202864 -0.834383 0.318809 0.011313
63 N 5 S 1.704160 5.336591 3.752188 -2.439634 0.050484
64 N 5 X -0.021318 -0.080721 0.005013 0.047239 0.016602
65 N 5 Y -0.220822 -0.061585 0.081868 -0.014210 -0.158259
66 N 5 Z -0.000000 0.000000 0.000000 -0.000000 -0.000000
67 N 5 X -0.325609 -0.938279 -1.234547 1.420055 -0.225265
68 N 5 Y -0.839067 0.387142 -1.705079 -2.695799 0.335377
69 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
70 N 5 XX -0.130453 -0.037059 0.053605 -0.162168 0.035842
71 N 5 YY 0.282432 0.172412 0.058198 0.141640 -0.034970
72 N 5 ZZ -0.151980 -0.135353 -0.111803 0.020528 -0.000872
73 N 5 XY 0.297706 -0.132233 0.261152 0.465632 0.078599
74 N 5 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
76 H 6 S 0.129557 -0.088399 -0.226597 -0.106512 0.502167
77 H 6 S -0.163936 -0.187979 -1.934050 1.776409 1.817710
78 H 6 X 0.363295 0.455326 0.014038 -0.053453 -0.006227
79 H 6 Y -0.215762 -0.166408 0.140098 0.022320 -0.571620
80 H 6 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
81 H 7 S 0.024075 0.687457 -0.150213 -0.169007 0.165843
82 H 7 S 0.048056 0.002718 0.456344 0.016352 0.254341
83 H 7 X 0.023706 0.482952 -0.170327 0.281341 0.260748
84 H 7 Y 0.082025 -0.136925 0.273786 0.293599 -0.118647
85 H 7 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
86 H 8 S 0.605594 0.395050 0.009219 0.131735 -0.422261
87 H 8 S -0.608622 1.531828 -0.536238 0.440491 -0.724447
88 H 8 X 0.110153 0.318078 -0.294410 -0.125800 -0.555614
89 H 8 Y 0.721839 0.051176 -0.007869 0.218934 -0.370913
90 H 8 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
91 H 9 S -0.495134 -0.107527 0.236526 0.358919 -0.578255
92 H 9 S 0.493620 -0.984357 -0.623320 0.331903 -2.790029
93 H 9 X -0.200960 0.272749 0.193328 -0.010283 0.312261
94 H 9 Y -0.727923 0.383609 0.042728 0.409036 -0.767884
95 H 9 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
86 87 88 89 90
0.0002 0.0001 0.0001 0.0001 0.0001
A A A A A
1 C 1 S -0.018149 0.057366 -0.068642 0.023447 -0.073434
2 C 1 S -0.061212 0.108415 0.002688 0.012379 -0.089106
3 C 1 S -0.555230 -0.835169 6.154879 -1.686527 1.248449
4 C 1 X 0.240312 0.223970 -0.051387 -0.204527 -0.022192
5 C 1 Y -0.144748 0.044889 0.208377 -0.016863 0.121074
6 C 1 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
7 C 1 X 0.741437 3.455522 -0.799493 0.186513 -0.079666
8 C 1 Y -0.344270 -0.111775 -1.259838 -0.408372 0.648640
9 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
10 C 1 XX 0.084732 -0.212564 0.006462 -0.038530 -0.036677
11 C 1 YY -0.197409 0.147722 0.751989 -0.156958 0.269810
12 C 1 ZZ 0.112678 0.064843 -0.758451 0.195488 -0.233133
13 C 1 XY -0.052970 -0.099888 0.210228 0.196541 0.040874
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 0.396901 -0.131673 0.096364 -0.226804 -0.138113
17 C 2 S 0.700867 -0.183309 0.231819 -0.285897 -0.177225
18 C 2 S -7.591718 5.167713 1.974524 8.656576 3.083289
19 C 2 X -0.203753 0.042203 -0.137255 -0.168319 -0.102020
20 C 2 Y -0.019141 0.183835 0.099635 -0.095456 -0.112442
21 C 2 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
22 C 2 X -6.931195 1.806547 0.085017 2.462060 0.099331
23 C 2 Y -1.260512 5.017140 1.406012 2.954971 -0.871258
24 C 2 Z 0.000000 0.000000 0.000000 -0.000000 -0.000000
25 C 2 XX -0.293178 0.127088 -0.057143 0.459361 0.325600
26 C 2 YY -0.035760 0.238731 0.260544 0.310011 0.087447
27 C 2 ZZ 0.328939 -0.365820 -0.203402 -0.769372 -0.413047
28 C 2 XY 0.146170 -0.383492 0.281716 0.484122 0.412407
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 -0.432216 0.038349 0.068820 0.173590 0.125834
32 C 3 S -0.749008 0.019691 0.143492 0.192121 0.173086
33 C 3 S 8.887747 -4.290572 0.144802 -8.143726 -2.549068
34 C 3 X -0.121751 0.076187 0.060773 -0.076790 -0.011354
35 C 3 Y -0.096123 -0.114498 0.054203 0.104286 0.163802
36 C 3 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
37 C 3 X -5.609677 0.612693 0.325301 1.644078 0.796891
38 C 3 Y 1.826841 -4.830184 -1.517041 -3.034322 0.646954
39 C 3 Z 0.000000 0.000000 -0.000000 0.000000 -0.000000
40 C 3 XX 0.321748 -0.233177 0.014761 -0.185356 -0.129531
41 C 3 YY 0.098130 -0.006670 0.063238 -0.488005 -0.231840
42 C 3 ZZ -0.419877 0.239847 -0.077998 0.673361 0.361371
43 C 3 XY -0.114640 -0.321131 -0.061828 0.375788 0.451954
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 N 4 S -0.091972 0.125570 0.496434 0.285838 0.106888
47 N 4 S -0.161942 0.205162 0.899563 0.527638 0.133486
48 N 4 S 1.627945 -2.266829 -4.428483 -2.676588 -2.357846
49 N 4 X -0.106164 0.024912 -0.015928 -0.108647 0.224189
50 N 4 Y -0.175485 -0.233986 0.000415 -0.003529 -0.104183
51 N 4 Z 0.000000 0.000000 0.000000 -0.000000 0.000000
52 N 4 X 1.574961 1.599668 -2.361662 -1.017125 1.220166
53 N 4 Y 0.056995 3.587700 0.605061 2.655746 -0.819648
54 N 4 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
55 N 4 XX -0.005568 0.072369 -0.099744 0.113094 -0.407606
56 N 4 YY -0.060311 -0.134830 -0.096712 -0.117342 0.079418
57 N 4 ZZ 0.065879 0.062461 0.196456 0.004248 0.328188
58 N 4 XY 0.008531 0.203361 -0.058255 -0.038567 0.429608
59 N 4 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
60 N 4 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
61 N 5 S 0.057090 -0.106817 0.189167 -0.462748 0.051669
62 N 5 S 0.090003 -0.184865 0.339485 -0.836219 0.094216
63 N 5 S -1.238056 1.767753 -1.739761 4.370899 -0.315594
64 N 5 X -0.062889 -0.014788 0.021601 -0.055070 0.009757
65 N 5 Y 0.175051 0.159019 -0.029927 0.032312 -0.015045
66 N 5 Z -0.000000 -0.000000 0.000000 -0.000000 0.000000
67 N 5 X 1.011377 -0.392450 0.961659 -1.441692 0.028801
68 N 5 Y -0.636880 -2.814736 -0.584118 -1.084656 0.043246
69 N 5 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
70 N 5 XX -0.036002 -0.143668 -0.140973 0.122892 -0.015429
71 N 5 YY 0.041921 0.112958 0.012454 0.091856 -0.038369
72 N 5 ZZ -0.005919 0.030710 0.128519 -0.214748 0.053798
73 N 5 XY -0.029117 0.227521 0.102669 0.089380 0.034048
74 N 5 XZ -0.000000 -0.000000 -0.000000 0.000000 0.000000
75 N 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.000000
76 H 6 S 0.217647 -0.042536 -0.743101 0.221701 -0.319734
77 H 6 S 0.447405 -0.151911 -1.243808 0.886272 -1.050071
78 H 6 X -0.118919 -0.389445 0.199096 -0.086661 0.076731
79 H 6 Y -0.285027 0.169459 1.067023 -0.281680 0.377447
80 H 6 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
81 H 7 S 0.273874 0.210954 -0.089781 -0.326956 0.974303
82 H 7 S 0.120960 0.522816 -1.068234 -1.173089 1.793131
83 H 7 X 0.095476 0.191310 -0.167279 -0.528504 1.049730
84 H 7 Y 0.067797 -0.527700 0.215281 0.003267 -0.553542
85 H 7 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
86 H 8 S -0.246444 0.349090 -0.193670 -0.623561 -0.635349
87 H 8 S -2.857496 1.844255 -0.146312 0.038292 -1.376016
88 H 8 X 0.024067 0.355839 -0.246131 -0.631016 -0.504481
89 H 8 Y -0.534932 -0.115485 -0.350120 -0.666359 -0.403166
90 H 8 Z 0.000000 -0.000000 -0.000000 0.000000 0.000000
91 H 9 S -0.141614 -0.416461 -0.238939 0.522751 0.542553
92 H 9 S 1.242496 -1.824785 -1.153995 0.149363 0.886559
93 H 9 X 0.455823 0.229430 0.171657 -0.367605 -0.337001
94 H 9 Y 0.062870 -0.079133 -0.214368 0.759026 0.439703
95 H 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
... END OF RIGHT EOM NATURAL ORBITALS ...
..... DONE WITH EOM-CCSD .....
STEP CPU TIME = 22.88 TOTAL CPU TIME = 59.8 ( 1.0 MIN)
TOTAL WALL CLOCK TIME= 60.6 SECONDS, CPU UTILIZATION IS 98.66%
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
------------------ -------------------
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
------------------ -------------------
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
BEGINNING TRIPLES CORRECTION FOR STATE 0
MEMORY REQUIRED FOR XINTQUA= 11989944
MEMORY REQUIRED FOR XINTRIPL= 11832696
MEMORY REQUIRED FOR XINTRIH= 7454088
MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1
MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1
LAMBDA CORRECTION FOR ROOT NO. 0
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
GROUND STATE CCSD TOTAL ENERGY= -225.5795555805
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
418, 463 (2005)]
GROUND STATE CR-CC(2,3),A CORRECTION -0.026261, TOTAL E= -225.6058165987
GROUND STATE CR-CC(2,3),B CORRECTION -0.024870, TOTAL E= -225.6044256592
GROUND STATE CR-CC(2,3),C CORRECTION -0.030298, TOTAL E= -225.6098536335
GROUND STATE CR-CC(2,3),D CORRECTION -0.030270, TOTAL E= -225.6098254290
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
GROUND STATE CR-CCSD(T)IA CORRECTION -0.018773, TOTAL E= -225.5983288239
GROUND STATE CR-CCSD(T)IB CORRECTION -0.017724, TOTAL E= -225.5972799695
GROUND STATE CR-CCSD(T)IC CORRECTION -0.021803, TOTAL E= -225.6013590430
GROUND STATE CR-CCSD(T)ID CORRECTION -0.021782, TOTAL E= -225.6013375822
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019778, TOTAL E= -225.5993339370
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018728, TOTAL E= -225.5982835410
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022813, TOTAL E= -225.6023685987
GROUND STATE CR-CCSD(T)IID CORRECTION -0.022792, TOTAL E= -225.6023471061
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
CCSD ENERGY: -225.5795555805 CORR.E= -0.7441988555
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -225.6058165987 CORR.E= -0.7704598738
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -225.6098254290 CORR.E= -0.7744687040
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 65.4
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
STEP CPU TIME = 65.42 TOTAL CPU TIME = 125.2 ( 2.1 MIN)
TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.29%
--------------------------------------
CCSD PROPERTIES...FOR THE GROUND STATE
USING THE EXPECTATION VALUE DENSITY
--------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00367 1.87068
2 C 1 S 0.68278 0.49183
3 C 1 S 0.34062 0.26945
4 C 1 X 0.66355 0.58925
5 C 1 Y 0.74369 0.65168
6 C 1 Z 0.61432 0.56697
7 C 1 X 0.12308 0.25752
8 C 1 Y 0.12077 0.31480
9 C 1 Z 0.40066 0.42980
10 C 1 XX 0.01008 0.20515
11 C 1 YY 0.05871 0.21773
12 C 1 ZZ 0.03901 0.08698
13 C 1 XY 0.03221 0.07901
14 C 1 XZ 0.01536 0.07049
15 C 1 YZ 0.00000 0.02176
16 C 2 S 2.00395 1.86987
17 C 2 S 0.66842 0.48527
18 C 2 S 0.39593 0.27399
19 C 2 X 0.75982 0.66883
20 C 2 Y 0.64374 0.57096
21 C 2 Z 0.63554 0.58216
22 C 2 X 0.18503 0.32509
23 C 2 Y 0.12534 0.27178
24 C 2 Z 0.44992 0.46770
25 C 2 XX 0.00954 0.19923
26 C 2 YY 0.03576 0.18638
27 C 2 ZZ 0.03278 0.09092
28 C 2 XY 0.01677 0.07886
29 C 2 XZ 0.02059 0.03204
30 C 2 YZ 0.00000 0.04397
31 C 3 S 2.00402 1.86997
32 C 3 S 0.67012 0.48719
33 C 3 S 0.41946 0.27323
34 C 3 X 0.72186 0.63992
35 C 3 Y 0.70253 0.61777
36 C 3 Z 0.61024 0.55565
37 C 3 X 0.14219 0.30283
38 C 3 Y 0.16734 0.30785
39 C 3 Z 0.43195 0.45487
40 C 3 XX 0.00903 0.19355
41 C 3 YY 0.03605 0.19768
42 C 3 ZZ 0.03721 0.08981
43 C 3 XY 0.01912 0.08596
44 C 3 XZ 0.01667 0.03986
45 C 3 YZ 0.00000 0.02692
46 N 4 S 2.00376 1.88847
47 N 4 S 0.74192 0.52724
48 N 4 S 0.62933 0.31798
49 N 4 X 0.77953 0.68592
50 N 4 Y 0.77783 0.69470
51 N 4 Z 0.87585 0.81573
52 N 4 X 0.27936 0.40969
53 N 4 Y 0.33115 0.40335
54 N 4 Z 0.64620 0.60484
55 N 4 XX 0.00760 0.18052
56 N 4 YY 0.01574 0.17059
57 N 4 ZZ 0.01720 0.11757
58 N 4 XY 0.00869 0.03971
59 N 4 XZ 0.01344 0.01265
60 N 4 YZ 0.00000 0.02353
61 N 5 S 2.00363 1.89481
62 N 5 S 0.78745 0.56866
63 N 5 S 0.73124 0.39819
64 N 5 X 0.90785 0.85493
65 N 5 Y 0.72528 0.65072
66 N 5 Z 0.66277 0.60682
67 N 5 X 0.59156 0.59355
68 N 5 Y 0.28463 0.39373
69 N 5 Z 0.48319 0.51442
70 N 5 XX 0.00908 0.16890
71 N 5 YY 0.01209 0.18416
72 N 5 ZZ 0.02193 0.14976
73 N 5 XY 0.01235 0.04198
74 N 5 XZ 0.01154 0.01363
75 N 5 YZ 0.00000 0.02179
76 H 6 S 0.75096 0.59436
77 H 6 S 0.17868 0.25093
78 H 6 X 0.00493 0.01379
79 H 6 Y 0.02113 0.04590
80 H 6 Z 0.00823 0.02248
81 H 7 S 0.72424 0.55691
82 H 7 S 0.10787 0.18719
83 H 7 X 0.02860 0.05333
84 H 7 Y 0.01372 0.03233
85 H 7 Z 0.01535 0.04362
86 H 8 S 0.74633 0.57956
87 H 8 S 0.18840 0.25150
88 H 8 X 0.01398 0.03178
89 H 8 Y 0.01221 0.02811
90 H 8 Z 0.00902 0.02444
91 H 9 S 0.75341 0.58867
92 H 9 S 0.19675 0.25229
93 H 9 X 0.00964 0.02278
94 H 9 Y 0.01648 0.03600
95 H 9 Z 0.00844 0.02228
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.7859350
2 -0.1215970 5.0012552
3 -0.1670468 0.4939377 4.8525393
4 0.4207655 0.3848245 -0.0663293 6.1576305
5 0.5587345 -0.0850411 0.4917359 -0.0788116 6.3847607
6 0.3875983 0.0043450 0.0036347 -0.0298090 -0.0175742
7 -0.0257291 -0.0291660 0.0080202 0.3625819 0.0054556
8 0.0045360 0.3811837 -0.0261841 -0.0264609 0.0045677
9 0.0053045 -0.0466069 0.3974769 0.0032254 -0.0192336
6 7 8 9
6 0.6189261
7 -0.0026741 0.5744014
8 -0.0002073 -0.0029273 0.6367919
9 -0.0003107 -0.0001813 -0.0013712 0.6464269
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.848501 0.151499 6.123075 -0.123075
2 C 5.983135 0.016865 6.147036 -0.147036
3 C 5.987785 0.012215 6.143066 -0.143066
4 N 7.127617 -0.127617 6.892487 0.107513
5 N 7.244594 -0.244594 7.056071 -0.056071
6 H 0.963929 0.036071 0.927464 0.072536
7 H 0.889781 0.110219 0.873374 0.126626
8 H 0.969928 0.030072 0.915395 0.084605
9 H 0.984730 0.015270 0.922032 0.077968
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.03 2.67 0.16 0.00 0.00 0.00 0.00 5.85
2 C 3.07 2.80 0.12 0.00 0.00 0.00 0.00 5.98
3 C 3.09 2.78 0.12 0.00 0.00 0.00 0.00 5.99
4 N 3.38 3.69 0.06 0.00 0.00 0.00 0.00 7.13
5 N 3.52 3.66 0.07 0.00 0.00 0.00 0.00 7.24
6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
7 H 0.83 0.06 0.00 0.00 0.00 0.00 0.00 0.89
8 H 0.93 0.04 0.00 0.00 0.00 0.00 0.00 0.97
9 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 2.204 0.054 1 4 1.361 1.176 1 5 1.313 1.566
1 6 1.075 0.934 2 3 1.368 1.493 2 4 1.376 1.127
2 8 1.073 0.931 3 5 1.378 1.295 3 9 1.074 0.944
4 7 1.003 0.920
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 4.085 3.736 0.349
2 C 3.970 3.614 0.355
3 C 4.124 3.769 0.355
4 N 3.670 3.308 0.363
5 N 3.340 2.947 0.394
6 H 1.011 0.949 0.063
7 H 1.016 0.957 0.059
8 H 1.007 0.943 0.063
9 H 1.014 0.950 0.064
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
-0.000000 -0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
-3.632983 0.728046 0.000000 3.705215
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 125.2 ( 2.1 MIN)
TOTAL WALL CLOCK TIME= 126.1 SECONDS, CPU UTILIZATION IS 99.28%
36927317 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:48 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 117.925 + 7.289 = 125.214
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-6.local were:
-rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174835/imidazole.dat
-rw-rw-r-- 1 scemama scemama 1002 Jul 26 16:34 /state/partition1/1174835/imidazole.F05
-rw-rw-r-- 1 scemama scemama 64085696 Jul 26 16:34 /state/partition1/1174835/imidazole.F08
-rw-rw-r-- 1 scemama scemama 41792960 Jul 26 16:34 /state/partition1/1174835/imidazole.F09
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174835/imidazole.F10
-rw-rw-r-- 1 scemama scemama 7642624 Jul 26 16:35 /state/partition1/1174835/imidazole.F70
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174835/imidazole.F71
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174835/imidazole.F72
-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174835/imidazole.F73
-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174835/imidazole.F74
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174835/imidazole.F75
-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174835/imidazole.F76
-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174835/imidazole.F77
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F80
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F81
-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174835/imidazole.F82
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F83
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F84
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174835/imidazole.F85
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174835/imidazole.F86
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F87
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F88
-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174835/imidazole.F89
-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174835/imidazole.F90
-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174835/imidazole.F91
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F92
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F93
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174835/imidazole.F94
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174835/imidazole.F95
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F96
-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174835/imidazole.F97
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174835/imidazole.F98
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174835/imidazole.F99
Reference in New Issue Copy Permalink