2833 lines
174 KiB
Plaintext
2833 lines
174 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
|
|
This job is running on host compute-1-7.local
|
|
under operating system Linux at Mon Jul 26 15:55:27 CEST 2021
|
|
SLURM has assigned the following compute nodes to this run:
|
|
compute-1-7
|
|
Available scratch disk space (Kbyte units) at beginning of the job is
|
|
Filesystem 1K-blocks Used Available Use% Mounted on
|
|
/dev/sda5 550373256 73756 522319008 1% /state/partition1
|
|
GAMESS temporary binary files will be written to /state/partition1/1174822
|
|
GAMESS supplementary output files will be written to /state/partition1/1174822
|
|
Copying input file furan.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 furan
|
|
|
|
******************************************************
|
|
* GAMESS VERSION = 5 DEC 2014 (R1) *
|
|
* FROM IOWA STATE UNIVERSITY *
|
|
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
|
|
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
|
|
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
|
|
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
|
|
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
|
|
**************** 64 BIT INTEL VERSION ****************
|
|
|
|
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
|
|
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
|
|
CONTRIBUTIONS TO THE CODE:
|
|
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
|
|
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
|
|
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
|
|
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
|
|
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
|
|
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
|
|
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
|
|
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
|
|
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
|
|
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
|
|
|
|
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
|
|
IOWA STATE UNIVERSITY:
|
|
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
|
|
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
|
|
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
|
|
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
|
|
UNIVERSITY OF AARHUS: FRANK JENSEN
|
|
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
|
|
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
|
|
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
|
|
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
|
|
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
|
|
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
|
|
MIE UNIVERSITY: HIROAKI UMEDA
|
|
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
|
|
MICHIGAN STATE UNIVERSITY:
|
|
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
|
|
WEI LI, PIOTR PIECUCH
|
|
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
|
|
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
|
|
OLIVIER QUINET, BENOIT CHAMPAGNE
|
|
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
|
|
INSTITUTE FOR MOLECULAR SCIENCE:
|
|
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
|
|
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
|
|
KYUSHU UNIVERSITY:
|
|
HARUYUKI NAKANO,
|
|
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
|
|
HIROTOSHI MORI AND EISAKU MIYOSHI
|
|
PENNSYLVANIA STATE UNIVERSITY:
|
|
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
|
|
SHARON HAMMES-SCHIFFER
|
|
WASEDA UNIVERSITY:
|
|
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
|
|
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
|
|
NANJING UNIVERSITY: SHUHUA LI
|
|
UNIVERSITY OF NEBRASKA:
|
|
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
|
|
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
|
|
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
|
|
MARIA BARYSZ
|
|
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
|
|
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
|
|
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
|
|
|
|
EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:27 2021
|
|
|
|
ECHO OF THE FIRST FEW INPUT CARDS -
|
|
INPUT CARD> $CONTRL
|
|
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
|
|
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
|
|
INPUT CARD> MAXIT=100
|
|
INPUT CARD> ISPHER=1
|
|
INPUT CARD> MULT=1
|
|
INPUT CARD> ICHARG=0
|
|
INPUT CARD> MPLEVL=0
|
|
INPUT CARD> MAXIT=200
|
|
INPUT CARD> $END
|
|
INPUT CARD>
|
|
INPUT CARD> $SYSTEM
|
|
INPUT CARD> MEMORY=40000000
|
|
INPUT CARD> PARALL=.FALSE.
|
|
INPUT CARD> $END
|
|
INPUT CARD>
|
|
INPUT CARD> $GUESS
|
|
INPUT CARD> GUESS=HUCKEL
|
|
INPUT CARD> $END
|
|
INPUT CARD>
|
|
INPUT CARD> $SCF
|
|
INPUT CARD> SOSCF=.T.
|
|
INPUT CARD> DIIS=.F.
|
|
INPUT CARD> NOCONV=.F.
|
|
INPUT CARD> SHIFT=.T.
|
|
INPUT CARD> DAMP=.T.
|
|
INPUT CARD> RSTRCT=.F.
|
|
INPUT CARD> $END
|
|
INPUT CARD>
|
|
INPUT CARD> $BASIS
|
|
INPUT CARD> GBASIS=CCD
|
|
INPUT CARD> $END
|
|
INPUT CARD>
|
|
INPUT CARD> $DATA
|
|
INPUT CARD>title
|
|
INPUT CARD>C1 0
|
|
INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753
|
|
INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753
|
|
INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985
|
|
INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985
|
|
INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994
|
|
INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302
|
|
INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302
|
|
INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421
|
|
INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421
|
|
INPUT CARD> $END
|
|
40000000 WORDS OF MEMORY AVAILABLE
|
|
|
|
BASIS OPTIONS
|
|
-------------
|
|
GBASIS=CCD IGAUSS= 0 POLAR=NONE
|
|
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
|
|
NPFUNC= 0 DIFFS= F BASNAM=
|
|
|
|
|
|
RUN TITLE
|
|
---------
|
|
title
|
|
|
|
THE POINT GROUP OF THE MOLECULE IS C1
|
|
THE ORDER OF THE PRINCIPAL AXIS IS 0
|
|
|
|
ATOM ATOMIC COORDINATES (BOHR)
|
|
CHARGE X Y Z
|
|
C 6.0 0.0000000000 2.0636581062 -0.6005124568
|
|
C 6.0 0.0000000000 -2.0636581062 -0.6005124568
|
|
C 6.0 0.0000000000 1.3534856818 1.8633640267
|
|
C 6.0 0.0000000000 -1.3534856818 1.8633640267
|
|
O 8.0 0.0000000000 0.0000000000 -2.1394531636
|
|
H 1.0 0.0000000000 3.8633725901 -1.5376568459
|
|
H 1.0 0.0000000000 -3.8633725901 -1.5376568459
|
|
H 1.0 0.0000000000 2.5916877038 3.4716802596
|
|
H 1.0 0.0000000000 -2.5916877038 3.4716802596
|
|
|
|
INTERNUCLEAR DISTANCES (ANGS.)
|
|
------------------------------
|
|
|
|
1 C 2 C 3 C 4 C 5 O
|
|
|
|
1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 *
|
|
2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 *
|
|
3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 *
|
|
4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 *
|
|
5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000
|
|
6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 *
|
|
7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 *
|
|
8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120
|
|
9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120
|
|
|
|
6 H 7 H 8 H 9 H
|
|
|
|
1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944
|
|
2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 *
|
|
3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 *
|
|
4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 *
|
|
5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120
|
|
6 H 0.0000000 4.0888178 2.7349117 * 4.3237784
|
|
7 H 4.0888178 0.0000000 4.3237784 2.7349117 *
|
|
8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 *
|
|
9 H 4.3237784 2.7349117 * 2.7429243 * 0.0000000
|
|
|
|
* ... LESS THAN 3.000
|
|
|
|
|
|
ATOMIC BASIS SET
|
|
----------------
|
|
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
|
|
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
|
|
|
|
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
|
|
|
|
C
|
|
|
|
1 S 1 6665.0000000 0.000691583963
|
|
1 S 2 1000.0000000 0.005325796153
|
|
1 S 3 228.0000000 0.027060721042
|
|
1 S 4 64.7100000 0.101656846141
|
|
1 S 5 21.0600000 0.274574823617
|
|
1 S 6 7.4950000 0.448294318924
|
|
1 S 7 2.7970000 0.284902610715
|
|
1 S 8 0.5215000 0.015194859206
|
|
|
|
2 S 9 6665.0000000 -0.000293269653
|
|
2 S 10 1000.0000000 -0.002318035474
|
|
2 S 11 228.0000000 -0.011499786039
|
|
2 S 12 64.7100000 -0.046826727010
|
|
2 S 13 21.0600000 -0.128466168750
|
|
2 S 14 7.4950000 -0.301266272463
|
|
2 S 15 2.7970000 -0.255630702330
|
|
2 S 16 0.5215000 1.093793361012
|
|
|
|
3 S 17 0.1596000 1.000000000000
|
|
|
|
4 P 18 9.4390000 0.056979251590
|
|
4 P 19 2.0020000 0.313207211501
|
|
4 P 20 0.5456000 0.760376741738
|
|
|
|
5 P 21 0.1517000 1.000000000000
|
|
|
|
6 D 22 0.5500000 1.000000000000
|
|
|
|
C
|
|
|
|
7 S 23 6665.0000000 0.000691583963
|
|
7 S 24 1000.0000000 0.005325796153
|
|
7 S 25 228.0000000 0.027060721042
|
|
7 S 26 64.7100000 0.101656846141
|
|
7 S 27 21.0600000 0.274574823617
|
|
7 S 28 7.4950000 0.448294318924
|
|
7 S 29 2.7970000 0.284902610715
|
|
7 S 30 0.5215000 0.015194859206
|
|
|
|
8 S 31 6665.0000000 -0.000293269653
|
|
8 S 32 1000.0000000 -0.002318035474
|
|
8 S 33 228.0000000 -0.011499786039
|
|
8 S 34 64.7100000 -0.046826727010
|
|
8 S 35 21.0600000 -0.128466168750
|
|
8 S 36 7.4950000 -0.301266272463
|
|
8 S 37 2.7970000 -0.255630702330
|
|
8 S 38 0.5215000 1.093793361012
|
|
|
|
9 S 39 0.1596000 1.000000000000
|
|
|
|
10 P 40 9.4390000 0.056979251590
|
|
10 P 41 2.0020000 0.313207211501
|
|
10 P 42 0.5456000 0.760376741738
|
|
|
|
11 P 43 0.1517000 1.000000000000
|
|
|
|
12 D 44 0.5500000 1.000000000000
|
|
|
|
C
|
|
|
|
13 S 45 6665.0000000 0.000691583963
|
|
13 S 46 1000.0000000 0.005325796153
|
|
13 S 47 228.0000000 0.027060721042
|
|
13 S 48 64.7100000 0.101656846141
|
|
13 S 49 21.0600000 0.274574823617
|
|
13 S 50 7.4950000 0.448294318924
|
|
13 S 51 2.7970000 0.284902610715
|
|
13 S 52 0.5215000 0.015194859206
|
|
|
|
14 S 53 6665.0000000 -0.000293269653
|
|
14 S 54 1000.0000000 -0.002318035474
|
|
14 S 55 228.0000000 -0.011499786039
|
|
14 S 56 64.7100000 -0.046826727010
|
|
14 S 57 21.0600000 -0.128466168750
|
|
14 S 58 7.4950000 -0.301266272463
|
|
14 S 59 2.7970000 -0.255630702330
|
|
14 S 60 0.5215000 1.093793361012
|
|
|
|
15 S 61 0.1596000 1.000000000000
|
|
|
|
16 P 62 9.4390000 0.056979251590
|
|
16 P 63 2.0020000 0.313207211501
|
|
16 P 64 0.5456000 0.760376741738
|
|
|
|
17 P 65 0.1517000 1.000000000000
|
|
|
|
18 D 66 0.5500000 1.000000000000
|
|
|
|
C
|
|
|
|
19 S 67 6665.0000000 0.000691583963
|
|
19 S 68 1000.0000000 0.005325796153
|
|
19 S 69 228.0000000 0.027060721042
|
|
19 S 70 64.7100000 0.101656846141
|
|
19 S 71 21.0600000 0.274574823617
|
|
19 S 72 7.4950000 0.448294318924
|
|
19 S 73 2.7970000 0.284902610715
|
|
19 S 74 0.5215000 0.015194859206
|
|
|
|
20 S 75 6665.0000000 -0.000293269653
|
|
20 S 76 1000.0000000 -0.002318035474
|
|
20 S 77 228.0000000 -0.011499786039
|
|
20 S 78 64.7100000 -0.046826727010
|
|
20 S 79 21.0600000 -0.128466168750
|
|
20 S 80 7.4950000 -0.301266272463
|
|
20 S 81 2.7970000 -0.255630702330
|
|
20 S 82 0.5215000 1.093793361012
|
|
|
|
21 S 83 0.1596000 1.000000000000
|
|
|
|
22 P 84 9.4390000 0.056979251590
|
|
22 P 85 2.0020000 0.313207211501
|
|
22 P 86 0.5456000 0.760376741738
|
|
|
|
23 P 87 0.1517000 1.000000000000
|
|
|
|
24 D 88 0.5500000 1.000000000000
|
|
|
|
O
|
|
|
|
25 S 89 11720.0000000 0.000709645947
|
|
25 S 90 1759.0000000 0.005467272292
|
|
25 S 91 400.8000000 0.027823118610
|
|
25 S 92 113.7000000 0.104747739711
|
|
25 S 93 37.0300000 0.282920846357
|
|
25 S 94 13.2700000 0.448495238698
|
|
25 S 95 5.0250000 0.270816885213
|
|
25 S 96 1.0130000 0.015450291607
|
|
|
|
26 S 97 11720.0000000 -0.000314443412
|
|
26 S 98 1759.0000000 -0.002482137681
|
|
26 S 99 400.8000000 -0.012316355382
|
|
26 S 100 113.7000000 -0.050538917344
|
|
26 S 101 37.0300000 -0.139384903316
|
|
26 S 102 13.2700000 -0.325077494818
|
|
26 S 103 5.0250000 -0.229848307588
|
|
26 S 104 1.0130000 1.095379346788
|
|
|
|
27 S 105 0.3023000 1.000000000000
|
|
|
|
28 P 106 17.7000000 0.062679166282
|
|
28 P 107 3.8540000 0.333536565879
|
|
28 P 108 1.0460000 0.741239641640
|
|
|
|
29 P 109 0.2753000 1.000000000000
|
|
|
|
30 D 110 1.1850000 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 161.1082415055
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 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
|
|
|
|
------------------------------------------
|
|
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= 0.0 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
-------------
|
|
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 33.33%
|
|
|
|
----------------------
|
|
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 = 1864
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2710
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3754
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7131
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12128
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13693
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7044
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1340
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11637
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 431
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13296
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11550
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8180
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6747
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7326
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12376
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 4235
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 56 INTLOC = 38
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 2793
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 9369
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 4604
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 9041
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =14040
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 5056
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 6360
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC =13554
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 181 INTLOC = 819
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 9244
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 200 INTLOC =13262
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 229 INTLOC = 8866
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 240 INTLOC =12492
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 253 INTLOC = 1496
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 285 INTLOC = 7420
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 298 INTLOC =10898
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 313 INTLOC = 2966
|
|
SCHWARZ INEQUALITY TEST SKIPPED 8095 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5250405
|
|
351 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 1.45 TOTAL CPU TIME = 1.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.48%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 161.1082415055
|
|
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 -227.9899140544 -227.9899140544 0.196775467 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -228.5839926937 -0.5940786392 0.148785726 0.068005695 0.000000000 0.000000000
|
|
3 2 0 -228.6269715772 -0.0429788835 0.052496817 0.031719680 0.000000000 0.000000000
|
|
4 3 0 -228.6425043183 -0.0155327411 0.010585412 0.004777095 0.000000000 0.000000000
|
|
5 4 0 -228.6431616969 -0.0006573786 0.003193178 0.003397246 0.000000000 0.000000000
|
|
6 5 0 -228.6432965722 -0.0001348752 0.002043577 0.000747848 0.000000000 0.000000000
|
|
7 6 0 -228.6433096784 -0.0000131062 0.001180346 0.000292438 0.000000000 0.000000000
|
|
8 7 0 -228.6433123386 -0.0000026602 0.000273965 0.000102719 0.000000000 0.000000000
|
|
9 8 0 -228.6433125572 -0.0000002186 0.000102108 0.000037626 0.000000000 0.000000000
|
|
10 9 0 -228.6433125802 -0.0000000231 0.000021467 0.000010751 0.000000000 0.000000000
|
|
11 10 0 -228.6433125825 -0.0000000023 0.000003283 0.000001748 0.000000000 0.000000000
|
|
12 11 0 -228.6433125825 -0.0000000001 0.000001148 0.000000423 0.000000000 0.000000000
|
|
13 12 0 -228.6433125825 -0.0000000000 0.000000155 0.000000063 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 -228.6433125825 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-20.6220 -11.2892 -11.2892 -11.2328 -11.2319
|
|
A A A A A
|
|
1 C 1 S 0.000150 -0.708499 0.708329 -0.009437 0.009417
|
|
2 C 1 S 0.000283 -0.002949 0.002678 -0.000360 0.000265
|
|
3 C 1 S 0.002525 0.006625 -0.002240 0.002451 -0.002333
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000229 0.000533 -0.000692 -0.000032 -0.000073
|
|
6 C 1 Z -0.000207 0.000636 -0.000704 -0.000101 -0.000010
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.001583 -0.001378 -0.001558 -0.000879 0.000906
|
|
9 C 1 Z 0.000266 0.002491 0.000559 0.001262 -0.000786
|
|
10 C 1 XX -0.000104 0.000468 -0.000637 0.000194 -0.000285
|
|
11 C 1 YY 0.000051 -0.000298 0.000524 -0.000128 0.000279
|
|
12 C 1 ZZ 0.000052 -0.000170 0.000112 -0.000066 0.000006
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.000343 0.000354 -0.000207 0.000259 -0.000335
|
|
16 C 2 S 0.000150 0.708499 0.708329 -0.009437 -0.009417
|
|
17 C 2 S 0.000283 0.002949 0.002678 -0.000360 -0.000265
|
|
18 C 2 S 0.002525 -0.006625 -0.002240 0.002451 0.002333
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000229 0.000533 0.000692 0.000032 -0.000073
|
|
21 C 2 Z -0.000207 -0.000636 -0.000704 -0.000101 0.000010
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.001583 -0.001378 0.001558 0.000879 0.000906
|
|
24 C 2 Z 0.000266 -0.002491 0.000559 0.001262 0.000786
|
|
25 C 2 XX -0.000104 -0.000468 -0.000637 0.000194 0.000285
|
|
26 C 2 YY 0.000051 0.000298 0.000524 -0.000128 -0.000279
|
|
27 C 2 ZZ 0.000052 0.000170 0.000112 -0.000066 -0.000006
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000343 0.000354 0.000207 -0.000259 -0.000335
|
|
31 C 3 S -0.000030 -0.008823 0.008952 0.708469 -0.708780
|
|
32 C 3 S -0.000070 0.000361 -0.000042 0.003139 -0.003484
|
|
33 C 3 S -0.000988 -0.003355 -0.000447 -0.005506 0.008542
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000052 -0.000027 -0.000128 -0.000012 0.000050
|
|
36 C 3 Z 0.000191 -0.000044 0.000016 0.000013 0.000040
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000482 -0.000775 0.000512 -0.000086 -0.001972
|
|
39 C 3 Z 0.000906 0.002380 0.000434 0.001161 -0.001400
|
|
40 C 3 XX -0.000027 -0.000217 0.000268 -0.000213 0.000751
|
|
41 C 3 YY 0.000112 0.000071 0.000003 -0.000191 -0.000309
|
|
42 C 3 ZZ -0.000085 0.000146 -0.000271 0.000404 -0.000443
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000013 0.000421 -0.000233 0.000213 -0.000757
|
|
46 C 4 S -0.000030 0.008823 0.008952 0.708469 0.708780
|
|
47 C 4 S -0.000070 -0.000361 -0.000042 0.003139 0.003484
|
|
48 C 4 S -0.000988 0.003355 -0.000447 -0.005506 -0.008542
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000052 -0.000027 0.000128 0.000012 0.000050
|
|
51 C 4 Z 0.000191 0.000044 0.000016 0.000013 -0.000040
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000482 -0.000775 -0.000512 0.000086 -0.001972
|
|
54 C 4 Z 0.000906 -0.002380 0.000434 0.001161 0.001400
|
|
55 C 4 XX -0.000027 0.000217 0.000268 -0.000213 -0.000751
|
|
56 C 4 YY 0.000112 -0.000071 0.000003 -0.000191 0.000309
|
|
57 C 4 ZZ -0.000085 -0.000146 -0.000271 0.000404 0.000443
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000013 0.000421 0.000233 -0.000213 -0.000757
|
|
61 O 5 S 1.001399 0.000000 0.000433 0.000066 0.000000
|
|
62 O 5 S 0.002086 0.000000 0.001195 0.000103 0.000000
|
|
63 O 5 S -0.006725 0.000000 -0.003080 -0.000685 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 -0.000392 0.000000 0.000000 -0.000002
|
|
66 O 5 Z 0.001531 0.000000 0.000250 0.000048 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.001378 0.000000 0.000000 0.000310
|
|
69 O 5 Z -0.001946 0.000000 -0.001915 -0.000357 0.000000
|
|
70 O 5 XX 0.000072 0.000000 0.000402 -0.000028 0.000000
|
|
71 O 5 YY -0.000071 0.000000 -0.000210 -0.000055 0.000000
|
|
72 O 5 ZZ -0.000001 0.000000 -0.000192 0.000083 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000258 0.000000 0.000000 -0.000021
|
|
76 H 6 S -0.000205 0.000661 -0.000311 0.000213 -0.000262
|
|
77 H 6 S 0.000335 -0.000042 0.001447 0.000451 -0.000284
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000229 -0.000437 0.000421 -0.000150 0.000155
|
|
80 H 6 Z 0.000048 -0.000025 -0.000102 0.000030 -0.000073
|
|
81 H 7 S -0.000205 -0.000661 -0.000311 0.000213 0.000262
|
|
82 H 7 S 0.000335 0.000042 0.001447 0.000451 0.000284
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.000229 -0.000437 -0.000421 0.000150 0.000155
|
|
85 H 7 Z 0.000048 0.000025 -0.000102 0.000030 0.000073
|
|
86 H 8 S -0.000109 -0.000256 0.000161 -0.000457 0.000834
|
|
87 H 8 S -0.000343 -0.000350 -0.000111 0.000725 -0.000271
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.000011 0.000152 -0.000125 0.000297 -0.000356
|
|
90 H 8 Z 0.000010 0.000109 -0.000170 0.000224 -0.000555
|
|
91 H 9 S -0.000109 0.000256 0.000161 -0.000457 -0.000834
|
|
92 H 9 S -0.000343 0.000350 -0.000111 0.000725 0.000271
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000011 0.000152 0.000125 -0.000297 -0.000356
|
|
95 H 9 Z 0.000010 -0.000109 -0.000170 0.000224 0.000555
|
|
|
|
6 7 8 9 10
|
|
-1.4574 -1.0835 -1.0036 -0.8051 -0.7793
|
|
A A A A A
|
|
1 C 1 S -0.011653 -0.003938 0.015731 -0.002188 -0.006433
|
|
2 C 1 S 0.131557 0.113113 -0.264240 0.045968 0.206873
|
|
3 C 1 S 0.027048 0.049206 -0.201418 0.061681 0.162448
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.093756 -0.009554 0.023089 -0.034165 0.110340
|
|
6 C 1 Z -0.043624 0.135906 -0.011263 -0.231033 0.016491
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.004239 0.017075 0.038691 -0.025497 0.033490
|
|
9 C 1 Z -0.011582 0.023018 -0.042703 -0.031029 0.015898
|
|
10 C 1 XX -0.011828 -0.004595 0.012292 -0.006328 -0.002321
|
|
11 C 1 YY 0.014477 -0.004348 0.001430 0.012590 0.002352
|
|
12 C 1 ZZ -0.002649 0.008943 -0.013722 -0.006262 -0.000032
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.022779 -0.022164 -0.009670 0.022886 -0.009818
|
|
16 C 2 S -0.011653 -0.003938 -0.015731 0.002188 -0.006433
|
|
17 C 2 S 0.131557 0.113113 0.264240 -0.045968 0.206873
|
|
18 C 2 S 0.027048 0.049206 0.201418 -0.061681 0.162448
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.093756 0.009554 0.023089 -0.034165 -0.110340
|
|
21 C 2 Z -0.043624 0.135906 0.011263 0.231033 0.016491
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.004239 -0.017075 0.038691 -0.025497 -0.033490
|
|
24 C 2 Z -0.011582 0.023018 0.042703 0.031029 0.015898
|
|
25 C 2 XX -0.011828 -0.004595 -0.012292 0.006328 -0.002321
|
|
26 C 2 YY 0.014477 -0.004348 -0.001430 -0.012590 0.002352
|
|
27 C 2 ZZ -0.002649 0.008943 0.013722 0.006262 -0.000032
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.022779 0.022164 -0.009670 0.022886 0.009818
|
|
31 C 3 S -0.002109 -0.020818 0.009664 0.013086 0.005945
|
|
32 C 3 S 0.049239 0.259113 -0.135452 -0.186325 -0.108849
|
|
33 C 3 S 0.031847 0.166906 -0.053963 -0.196491 -0.101393
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.010956 -0.067046 -0.071521 -0.115954 0.125049
|
|
36 C 3 Z -0.035427 -0.058212 0.079282 0.003531 -0.163170
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.004867 -0.024600 -0.008651 -0.026149 0.043263
|
|
39 C 3 Z -0.015260 -0.022417 0.009265 0.034112 -0.041928
|
|
40 C 3 XX -0.003483 -0.013216 0.003105 0.002692 0.004042
|
|
41 C 3 YY -0.002781 0.013494 0.014153 0.005467 -0.015564
|
|
42 C 3 ZZ 0.006264 -0.000278 -0.017258 -0.008158 0.011522
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000479 -0.002863 0.007290 0.004065 -0.005490
|
|
46 C 4 S -0.002109 -0.020818 -0.009664 -0.013086 0.005945
|
|
47 C 4 S 0.049239 0.259113 0.135452 0.186325 -0.108849
|
|
48 C 4 S 0.031847 0.166906 0.053963 0.196491 -0.101393
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.010956 0.067046 -0.071521 -0.115954 -0.125049
|
|
51 C 4 Z -0.035427 -0.058212 -0.079282 -0.003531 -0.163170
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.004867 0.024600 -0.008651 -0.026149 -0.043263
|
|
54 C 4 Z -0.015260 -0.022417 -0.009265 -0.034112 -0.041928
|
|
55 C 4 XX -0.003483 -0.013216 -0.003105 -0.002692 0.004042
|
|
56 C 4 YY -0.002781 0.013494 -0.014153 -0.005467 -0.015564
|
|
57 C 4 ZZ 0.006264 -0.000278 0.017258 0.008158 0.011522
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000479 0.002863 0.007290 0.004065 0.005490
|
|
61 O 5 S -0.010586 -0.000639 0.000000 0.000000 -0.002363
|
|
62 O 5 S 0.402851 -0.168754 0.000000 0.000000 -0.129270
|
|
63 O 5 S 0.417508 -0.185087 0.000000 0.000000 -0.174843
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 -0.228270 0.299212 0.000000
|
|
66 O 5 Z 0.095052 0.059590 0.000000 0.000000 0.102135
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 -0.113217 0.162486 0.000000
|
|
69 O 5 Z 0.045341 0.035230 0.000000 0.000000 0.073147
|
|
70 O 5 XX -0.010336 -0.001852 0.000000 0.000000 -0.004652
|
|
71 O 5 YY 0.006049 -0.003527 0.000000 0.000000 0.002861
|
|
72 O 5 ZZ 0.004287 0.005379 0.000000 0.000000 0.001790
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 -0.019399 0.014939 0.000000
|
|
76 H 6 S 0.025002 0.014142 -0.124541 0.079288 0.190908
|
|
77 H 6 S -0.004844 -0.007416 -0.030300 0.027145 0.036960
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y -0.008055 -0.000081 0.015253 -0.009224 -0.016602
|
|
80 H 6 Z -0.000247 0.003125 -0.007578 -0.000741 0.009598
|
|
81 H 7 S 0.025002 0.014142 0.124541 -0.079288 0.190908
|
|
82 H 7 S -0.004844 -0.007416 0.030300 -0.027145 0.036960
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.008055 0.000081 0.015253 -0.009224 0.016602
|
|
85 H 7 Z -0.000247 0.003125 0.007578 0.000741 0.009598
|
|
86 H 8 S 0.005372 0.081017 -0.059002 -0.162635 -0.105147
|
|
87 H 8 S 0.003644 0.008244 -0.007014 -0.038928 -0.025249
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.000143 -0.009072 0.002208 0.010277 0.009377
|
|
90 H 8 Z -0.001333 -0.009360 0.009195 0.015350 0.006228
|
|
91 H 9 S 0.005372 0.081017 0.059002 0.162635 -0.105147
|
|
92 H 9 S 0.003644 0.008244 0.007014 0.038928 -0.025249
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000143 0.009072 0.002208 0.010277 -0.009377
|
|
95 H 9 Z -0.001333 -0.009360 -0.009195 -0.015350 0.006228
|
|
|
|
11 12 13 14 15
|
|
-0.7372 -0.6283 -0.6064 -0.5742 -0.5622
|
|
A A A A A
|
|
1 C 1 S 0.004229 0.000000 0.004799 0.002537 0.000297
|
|
2 C 1 S -0.018058 0.000000 -0.049840 0.077806 0.019255
|
|
3 C 1 S -0.056299 0.000000 -0.077826 0.093491 0.016704
|
|
4 C 1 X 0.000000 0.195559 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.205062 0.000000 -0.277959 -0.145747 -0.091216
|
|
6 C 1 Z 0.081074 0.000000 -0.043510 0.218636 -0.055486
|
|
7 C 1 X 0.000000 0.100620 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.043666 0.000000 -0.091098 -0.066469 -0.014192
|
|
9 C 1 Z 0.025453 0.000000 -0.022695 0.080597 0.019599
|
|
10 C 1 XX -0.006924 0.000000 -0.006692 0.001224 -0.004638
|
|
11 C 1 YY 0.021082 0.000000 -0.006501 -0.007146 0.017040
|
|
12 C 1 ZZ -0.014158 0.000000 0.013193 0.005922 -0.012401
|
|
13 C 1 XY 0.000000 -0.028099 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 -0.007384 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.000196 0.000000 0.040822 -0.006488 0.025974
|
|
16 C 2 S 0.004229 0.000000 -0.004799 -0.002537 0.000297
|
|
17 C 2 S -0.018058 0.000000 0.049840 -0.077806 0.019255
|
|
18 C 2 S -0.056299 0.000000 0.077826 -0.093491 0.016704
|
|
19 C 2 X 0.000000 0.195559 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.205062 0.000000 -0.277959 -0.145747 0.091216
|
|
21 C 2 Z 0.081074 0.000000 0.043510 -0.218636 -0.055486
|
|
22 C 2 X 0.000000 0.100620 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.043666 0.000000 -0.091098 -0.066469 0.014192
|
|
24 C 2 Z 0.025453 0.000000 0.022695 -0.080597 0.019599
|
|
25 C 2 XX -0.006924 0.000000 0.006692 -0.001224 -0.004638
|
|
26 C 2 YY 0.021082 0.000000 0.006501 0.007146 0.017040
|
|
27 C 2 ZZ -0.014158 0.000000 -0.013193 -0.005922 -0.012401
|
|
28 C 2 XY 0.000000 0.028099 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 -0.007384 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000196 0.000000 0.040822 -0.006488 -0.025974
|
|
31 C 3 S 0.006614 0.000000 -0.002591 0.004035 0.000004
|
|
32 C 3 S -0.046022 0.000000 0.069667 -0.000459 -0.044305
|
|
33 C 3 S -0.057357 0.000000 0.108011 -0.046418 -0.066349
|
|
34 C 3 X 0.000000 0.110529 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.088315 0.000000 0.028805 -0.042891 0.259085
|
|
36 C 3 Z -0.163845 0.000000 0.070282 -0.288845 0.137538
|
|
37 C 3 X 0.000000 0.051614 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.028097 0.000000 -0.005531 -0.011042 0.085669
|
|
39 C 3 Z -0.052809 0.000000 0.010997 -0.083076 0.057849
|
|
40 C 3 XX -0.000561 0.000000 0.000156 0.001385 0.003437
|
|
41 C 3 YY -0.003400 0.000000 -0.009698 -0.011016 -0.015318
|
|
42 C 3 ZZ 0.003961 0.000000 0.009542 0.009631 0.011882
|
|
43 C 3 XY 0.000000 -0.003344 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 -0.012543 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.005677 0.000000 0.022254 -0.026493 0.002601
|
|
46 C 4 S 0.006614 0.000000 0.002591 -0.004035 0.000004
|
|
47 C 4 S -0.046022 0.000000 -0.069667 0.000459 -0.044305
|
|
48 C 4 S -0.057357 0.000000 -0.108011 0.046418 -0.066349
|
|
49 C 4 X 0.000000 0.110529 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.088315 0.000000 0.028805 -0.042891 -0.259085
|
|
51 C 4 Z -0.163845 0.000000 -0.070282 0.288845 0.137538
|
|
52 C 4 X 0.000000 0.051614 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.028097 0.000000 -0.005531 -0.011042 -0.085669
|
|
54 C 4 Z -0.052809 0.000000 -0.010997 0.083076 0.057849
|
|
55 C 4 XX -0.000561 0.000000 -0.000156 -0.001385 0.003437
|
|
56 C 4 YY -0.003400 0.000000 0.009698 0.011016 -0.015318
|
|
57 C 4 ZZ 0.003961 0.000000 -0.009542 -0.009631 0.011882
|
|
58 C 4 XY 0.000000 0.003344 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 -0.012543 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.005677 0.000000 0.022254 -0.026493 -0.002601
|
|
61 O 5 S -0.002063 0.000000 0.000000 0.000000 -0.002170
|
|
62 O 5 S -0.069185 0.000000 0.000000 0.000000 -0.050690
|
|
63 O 5 S -0.100909 0.000000 0.000000 0.000000 -0.076213
|
|
64 O 5 X 0.000000 0.494818 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 0.336671 -0.021395 0.000000
|
|
66 O 5 Z 0.281205 0.000000 0.000000 0.000000 0.404424
|
|
67 O 5 X 0.000000 0.335701 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 0.188342 -0.022352 0.000000
|
|
69 O 5 Z 0.177984 0.000000 0.000000 0.000000 0.284524
|
|
70 O 5 XX -0.006557 0.000000 0.000000 0.000000 -0.008136
|
|
71 O 5 YY -0.009336 0.000000 0.000000 0.000000 -0.004307
|
|
72 O 5 ZZ 0.015893 0.000000 0.000000 0.000000 0.012443
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.021487 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 0.017925 0.006196 0.000000
|
|
76 H 6 S -0.171083 0.000000 -0.235790 -0.141959 -0.038618
|
|
77 H 6 S -0.045943 0.000000 -0.082638 -0.047978 -0.025355
|
|
78 H 6 X 0.000000 0.007752 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.013895 0.000000 0.011129 0.009538 -0.001237
|
|
80 H 6 Z -0.010642 0.000000 -0.010126 -0.000703 -0.006570
|
|
81 H 7 S -0.171083 0.000000 0.235790 0.141959 -0.038618
|
|
82 H 7 S -0.045943 0.000000 0.082638 0.047978 -0.025355
|
|
83 H 7 X 0.000000 0.007752 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.013895 0.000000 0.011129 0.009538 0.001237
|
|
85 H 7 Z -0.010642 0.000000 0.010126 0.000703 -0.006570
|
|
86 H 8 S -0.162717 0.000000 0.116395 -0.234605 0.212483
|
|
87 H 8 S -0.037039 0.000000 0.051837 -0.099844 0.085917
|
|
88 H 8 X 0.000000 0.003854 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.009352 0.000000 -0.003339 0.012817 -0.005665
|
|
90 H 8 Z 0.011661 0.000000 -0.005806 0.007317 -0.014159
|
|
91 H 9 S -0.162717 0.000000 -0.116395 0.234605 0.212483
|
|
92 H 9 S -0.037039 0.000000 -0.051837 0.099844 0.085917
|
|
93 H 9 X 0.000000 0.003854 0.000000 0.000000 0.000000
|
|
94 H 9 Y -0.009352 0.000000 -0.003339 0.012817 0.005665
|
|
95 H 9 Z 0.011661 0.000000 0.005806 -0.007317 -0.014159
|
|
|
|
16 17 18 19 20
|
|
-0.5366 -0.3944 -0.3173 0.1616 0.2028
|
|
A A A A A
|
|
1 C 1 S 0.000328 0.000000 0.000000 0.000000 0.021817
|
|
2 C 1 S 0.014794 0.000000 0.000000 0.000000 -0.044048
|
|
3 C 1 S 0.003778 0.000000 0.000000 0.000000 -0.779370
|
|
4 C 1 X 0.000000 -0.113068 -0.351053 0.318471 0.000000
|
|
5 C 1 Y 0.039354 0.000000 0.000000 0.000000 -0.103736
|
|
6 C 1 Z -0.251400 0.000000 0.000000 0.000000 0.046408
|
|
7 C 1 X 0.000000 -0.058741 -0.289962 0.553816 0.000000
|
|
8 C 1 Y 0.052497 0.000000 0.000000 0.000000 -0.315438
|
|
9 C 1 Z -0.068410 0.000000 0.000000 0.000000 0.207662
|
|
10 C 1 XX -0.002831 0.000000 0.000000 0.000000 0.004115
|
|
11 C 1 YY 0.024880 0.000000 0.000000 0.000000 0.001054
|
|
12 C 1 ZZ -0.022049 0.000000 0.000000 0.000000 -0.005169
|
|
13 C 1 XY 0.000000 -0.005910 0.008345 0.017177 0.000000
|
|
14 C 1 XZ 0.000000 -0.035003 -0.014123 0.000742 0.000000
|
|
15 C 1 YZ -0.006862 0.000000 0.000000 0.000000 -0.000474
|
|
16 C 2 S 0.000328 0.000000 0.000000 0.000000 0.021817
|
|
17 C 2 S 0.014794 0.000000 0.000000 0.000000 -0.044048
|
|
18 C 2 S 0.003778 0.000000 0.000000 0.000000 -0.779370
|
|
19 C 2 X 0.000000 -0.113068 0.351053 0.318471 0.000000
|
|
20 C 2 Y -0.039354 0.000000 0.000000 0.000000 0.103736
|
|
21 C 2 Z -0.251400 0.000000 0.000000 0.000000 0.046408
|
|
22 C 2 X 0.000000 -0.058741 0.289962 0.553816 0.000000
|
|
23 C 2 Y -0.052497 0.000000 0.000000 0.000000 0.315438
|
|
24 C 2 Z -0.068410 0.000000 0.000000 0.000000 0.207662
|
|
25 C 2 XX -0.002831 0.000000 0.000000 0.000000 0.004115
|
|
26 C 2 YY 0.024880 0.000000 0.000000 0.000000 0.001054
|
|
27 C 2 ZZ -0.022049 0.000000 0.000000 0.000000 -0.005169
|
|
28 C 2 XY 0.000000 0.005910 0.008345 -0.017177 0.000000
|
|
29 C 2 XZ 0.000000 -0.035003 0.014123 0.000742 0.000000
|
|
30 C 2 YZ 0.006862 0.000000 0.000000 0.000000 0.000474
|
|
31 C 3 S 0.002545 0.000000 0.000000 0.000000 0.023885
|
|
32 C 3 S -0.003905 0.000000 0.000000 0.000000 -0.029829
|
|
33 C 3 S -0.013406 0.000000 0.000000 0.000000 -0.843191
|
|
34 C 3 X 0.000000 -0.319123 -0.226508 -0.175406 0.000000
|
|
35 C 3 Y -0.276885 0.000000 0.000000 0.000000 -0.071532
|
|
36 C 3 Z 0.159547 0.000000 0.000000 0.000000 -0.116225
|
|
37 C 3 X 0.000000 -0.234143 -0.197836 -0.343212 0.000000
|
|
38 C 3 Y -0.134206 0.000000 0.000000 0.000000 -0.271517
|
|
39 C 3 Z 0.056393 0.000000 0.000000 0.000000 -0.377551
|
|
40 C 3 XX -0.000431 0.000000 0.000000 0.000000 0.003409
|
|
41 C 3 YY 0.017373 0.000000 0.000000 0.000000 -0.002853
|
|
42 C 3 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556
|
|
43 C 3 XY 0.000000 0.016552 -0.019806 0.024765 0.000000
|
|
44 C 3 XZ 0.000000 0.014504 0.025035 -0.026872 0.000000
|
|
45 C 3 YZ -0.002888 0.000000 0.000000 0.000000 0.003185
|
|
46 C 4 S 0.002545 0.000000 0.000000 0.000000 0.023885
|
|
47 C 4 S -0.003905 0.000000 0.000000 0.000000 -0.029829
|
|
48 C 4 S -0.013406 0.000000 0.000000 0.000000 -0.843191
|
|
49 C 4 X 0.000000 -0.319123 0.226508 -0.175406 0.000000
|
|
50 C 4 Y 0.276885 0.000000 0.000000 0.000000 0.071532
|
|
51 C 4 Z 0.159547 0.000000 0.000000 0.000000 -0.116225
|
|
52 C 4 X 0.000000 -0.234143 0.197836 -0.343212 0.000000
|
|
53 C 4 Y 0.134206 0.000000 0.000000 0.000000 0.271517
|
|
54 C 4 Z 0.056393 0.000000 0.000000 0.000000 -0.377551
|
|
55 C 4 XX -0.000431 0.000000 0.000000 0.000000 0.003409
|
|
56 C 4 YY 0.017373 0.000000 0.000000 0.000000 -0.002853
|
|
57 C 4 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556
|
|
58 C 4 XY 0.000000 -0.016552 -0.019806 -0.024765 0.000000
|
|
59 C 4 XZ 0.000000 0.014504 -0.025035 -0.026872 0.000000
|
|
60 C 4 YZ 0.002888 0.000000 0.000000 0.000000 -0.003185
|
|
61 O 5 S -0.002721 0.000000 0.000000 0.000000 -0.001290
|
|
62 O 5 S -0.086590 0.000000 0.000000 0.000000 -0.011959
|
|
63 O 5 S -0.127351 0.000000 0.000000 0.000000 -0.016841
|
|
64 O 5 X 0.000000 0.336400 0.000000 -0.279165 0.000000
|
|
65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 O 5 Z 0.282303 0.000000 0.000000 0.000000 -0.027280
|
|
67 O 5 X 0.000000 0.287894 0.000000 -0.395556 0.000000
|
|
68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 O 5 Z 0.218424 0.000000 0.000000 0.000000 -0.087512
|
|
70 O 5 XX -0.008468 0.000000 0.000000 0.000000 0.001843
|
|
71 O 5 YY 0.007040 0.000000 0.000000 0.000000 -0.007297
|
|
72 O 5 ZZ 0.001428 0.000000 0.000000 0.000000 0.005454
|
|
73 O 5 XY 0.000000 0.000000 -0.017755 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.005846 0.000000 0.003804 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S 0.155241 0.000000 0.000000 0.000000 0.012921
|
|
77 H 6 S 0.050367 0.000000 0.000000 0.000000 1.001549
|
|
78 H 6 X 0.000000 -0.005297 -0.013688 0.021334 0.000000
|
|
79 H 6 Y -0.009943 0.000000 0.000000 0.000000 -0.011267
|
|
80 H 6 Z -0.001824 0.000000 0.000000 0.000000 0.003331
|
|
81 H 7 S 0.155241 0.000000 0.000000 0.000000 0.012921
|
|
82 H 7 S 0.050367 0.000000 0.000000 0.000000 1.001549
|
|
83 H 7 X 0.000000 -0.005297 0.013688 0.021334 0.000000
|
|
84 H 7 Y 0.009943 0.000000 0.000000 0.000000 0.011267
|
|
85 H 7 Z -0.001824 0.000000 0.000000 0.000000 0.003331
|
|
86 H 8 S -0.041692 0.000000 0.000000 0.000000 0.016660
|
|
87 H 8 S -0.011477 0.000000 0.000000 0.000000 1.124846
|
|
88 H 8 X 0.000000 -0.012608 -0.008668 -0.011456 0.000000
|
|
89 H 8 Y -0.004807 0.000000 0.000000 0.000000 -0.007388
|
|
90 H 8 Z 0.007123 0.000000 0.000000 0.000000 -0.011997
|
|
91 H 9 S -0.041692 0.000000 0.000000 0.000000 0.016660
|
|
92 H 9 S -0.011477 0.000000 0.000000 0.000000 1.124846
|
|
93 H 9 X 0.000000 -0.012608 0.008668 -0.011456 0.000000
|
|
94 H 9 Y 0.004807 0.000000 0.000000 0.000000 0.007388
|
|
95 H 9 Z 0.007123 0.000000 0.000000 0.000000 -0.011997
|
|
|
|
21 22 23 24 25
|
|
0.2260 0.2331 0.2347 0.2409 0.3380
|
|
A A A A A
|
|
1 C 1 S -0.009080 0.022461 0.000000 -0.013955 0.003370
|
|
2 C 1 S 0.070411 -0.071901 0.000000 -0.076991 -0.046377
|
|
3 C 1 S 0.786520 -0.741198 0.000000 0.649186 0.188070
|
|
4 C 1 X 0.000000 0.000000 -0.218691 0.000000 0.000000
|
|
5 C 1 Y 0.145233 -0.064679 0.000000 -0.026021 0.151249
|
|
6 C 1 Z -0.072768 0.054838 0.000000 0.006120 0.144658
|
|
7 C 1 X 0.000000 0.000000 -0.536136 0.000000 0.000000
|
|
8 C 1 Y 0.995582 -0.681739 0.000000 -0.924375 0.564600
|
|
9 C 1 Z -0.529091 0.396246 0.000000 0.383654 1.016140
|
|
10 C 1 XX 0.000645 -0.001467 0.000000 -0.019399 -0.013660
|
|
11 C 1 YY 0.007620 0.001776 0.000000 -0.001021 0.012157
|
|
12 C 1 ZZ -0.008265 -0.000309 0.000000 0.020420 0.001503
|
|
13 C 1 XY 0.000000 0.000000 0.001401 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.035477 0.000000 0.000000
|
|
15 C 1 YZ -0.009636 0.017149 0.000000 -0.004926 -0.004724
|
|
16 C 2 S 0.009080 0.022461 0.000000 0.013955 0.003370
|
|
17 C 2 S -0.070411 -0.071901 0.000000 0.076991 -0.046377
|
|
18 C 2 S -0.786520 -0.741198 0.000000 -0.649186 0.188070
|
|
19 C 2 X 0.000000 0.000000 0.218691 0.000000 0.000000
|
|
20 C 2 Y 0.145233 0.064679 0.000000 -0.026021 -0.151249
|
|
21 C 2 Z 0.072768 0.054838 0.000000 -0.006120 0.144658
|
|
22 C 2 X 0.000000 0.000000 0.536136 0.000000 0.000000
|
|
23 C 2 Y 0.995582 0.681739 0.000000 -0.924375 -0.564600
|
|
24 C 2 Z 0.529091 0.396246 0.000000 -0.383654 1.016140
|
|
25 C 2 XX -0.000645 -0.001467 0.000000 0.019399 -0.013660
|
|
26 C 2 YY -0.007620 0.001776 0.000000 0.001021 0.012157
|
|
27 C 2 ZZ 0.008265 -0.000309 0.000000 -0.020420 0.001503
|
|
28 C 2 XY 0.000000 0.000000 0.001401 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 -0.035477 0.000000 0.000000
|
|
30 C 2 YZ -0.009636 -0.017149 0.000000 -0.004926 0.004724
|
|
31 C 3 S -0.019484 -0.010279 0.000000 0.006723 0.022432
|
|
32 C 3 S -0.013845 0.055991 0.000000 0.143038 0.024513
|
|
33 C 3 S 0.936728 0.614017 0.000000 -0.338473 -0.930637
|
|
34 C 3 X 0.000000 0.000000 0.316366 0.000000 0.000000
|
|
35 C 3 Y 0.032664 0.068463 0.000000 0.042343 -0.083395
|
|
36 C 3 Z 0.071340 0.067603 0.000000 0.089249 0.044620
|
|
37 C 3 X 0.000000 0.000000 0.810515 0.000000 0.000000
|
|
38 C 3 Y -0.116078 0.528527 0.000000 1.044999 -0.405647
|
|
39 C 3 Z 0.163152 0.531082 0.000000 1.519455 0.241282
|
|
40 C 3 XX -0.009737 -0.003512 0.000000 0.018575 0.004740
|
|
41 C 3 YY 0.008465 0.005535 0.000000 -0.015790 0.019834
|
|
42 C 3 ZZ 0.001272 -0.002024 0.000000 -0.002784 -0.024575
|
|
43 C 3 XY 0.000000 0.000000 0.016748 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.008864 0.000000 0.000000
|
|
45 C 3 YZ 0.007577 0.009032 0.000000 0.010089 -0.029044
|
|
46 C 4 S 0.019484 -0.010279 0.000000 -0.006723 0.022432
|
|
47 C 4 S 0.013845 0.055991 0.000000 -0.143038 0.024513
|
|
48 C 4 S -0.936728 0.614017 0.000000 0.338473 -0.930637
|
|
49 C 4 X 0.000000 0.000000 -0.316366 0.000000 0.000000
|
|
50 C 4 Y 0.032664 -0.068463 0.000000 0.042343 0.083395
|
|
51 C 4 Z -0.071340 0.067603 0.000000 -0.089249 0.044620
|
|
52 C 4 X 0.000000 0.000000 -0.810515 0.000000 0.000000
|
|
53 C 4 Y -0.116078 -0.528527 0.000000 1.044999 0.405647
|
|
54 C 4 Z -0.163152 0.531082 0.000000 -1.519455 0.241282
|
|
55 C 4 XX 0.009737 -0.003512 0.000000 -0.018575 0.004740
|
|
56 C 4 YY -0.008465 0.005535 0.000000 0.015790 0.019834
|
|
57 C 4 ZZ -0.001272 -0.002024 0.000000 0.002784 -0.024575
|
|
58 C 4 XY 0.000000 0.000000 0.016748 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 -0.008864 0.000000 0.000000
|
|
60 C 4 YZ 0.007577 -0.009032 0.000000 0.010089 0.029044
|
|
61 O 5 S 0.000000 0.008193 0.000000 0.000000 -0.050974
|
|
62 O 5 S 0.000000 0.054443 0.000000 0.000000 0.129444
|
|
63 O 5 S 0.000000 -0.009659 0.000000 0.000000 1.447205
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y -0.033676 0.000000 0.000000 0.014074 0.000000
|
|
66 O 5 Z 0.000000 0.085540 0.000000 0.000000 0.108583
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y -0.070691 0.000000 0.000000 -0.133288 0.000000
|
|
69 O 5 Z 0.000000 0.025295 0.000000 0.000000 0.280776
|
|
70 O 5 XX 0.000000 0.002156 0.000000 0.000000 -0.002867
|
|
71 O 5 YY 0.000000 -0.007569 0.000000 0.000000 -0.004743
|
|
72 O 5 ZZ 0.000000 0.005413 0.000000 0.000000 0.007610
|
|
73 O 5 XY 0.000000 0.000000 -0.019366 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.001147 0.000000 0.000000 -0.008268 0.000000
|
|
76 H 6 S 0.003526 0.026587 0.000000 0.034475 0.042627
|
|
77 H 6 S -1.748493 1.370294 0.000000 0.857836 -0.016785
|
|
78 H 6 X 0.000000 0.000000 -0.016845 0.000000 0.000000
|
|
79 H 6 Y 0.018918 -0.012705 0.000000 0.002844 0.016974
|
|
80 H 6 Z -0.009350 0.008522 0.000000 -0.002431 0.018351
|
|
81 H 7 S -0.003526 0.026587 0.000000 -0.034475 0.042627
|
|
82 H 7 S 1.748493 1.370294 0.000000 -0.857836 -0.016785
|
|
83 H 7 X 0.000000 0.000000 0.016845 0.000000 0.000000
|
|
84 H 7 Y 0.018918 0.012705 0.000000 0.002844 -0.016974
|
|
85 H 7 Z 0.009350 0.008522 0.000000 0.002431 0.018351
|
|
86 H 8 S 0.012955 -0.002338 0.000000 -0.025680 -0.123226
|
|
87 H 8 S -0.524234 -1.223859 0.000000 -2.014600 0.209216
|
|
88 H 8 X 0.000000 0.000000 0.022201 0.000000 0.000000
|
|
89 H 8 Y 0.010172 0.012709 0.000000 0.003643 -0.008418
|
|
90 H 8 Z 0.010304 0.010445 0.000000 0.009397 -0.015315
|
|
91 H 9 S -0.012955 -0.002338 0.000000 0.025680 -0.123226
|
|
92 H 9 S 0.524234 -1.223859 0.000000 2.014600 0.209216
|
|
93 H 9 X 0.000000 0.000000 -0.022201 0.000000 0.000000
|
|
94 H 9 Y 0.010172 -0.012709 0.000000 0.003643 0.008418
|
|
95 H 9 Z -0.010304 0.010445 0.000000 -0.009397 -0.015315
|
|
|
|
26 27 28 29 30
|
|
0.3671 0.4401 0.5035 0.5797 0.6028
|
|
A A A A A
|
|
1 C 1 S -0.000691 -0.066679 -0.020571 -0.118092 0.086475
|
|
2 C 1 S -0.091973 -0.003851 0.075549 -0.225683 -0.015376
|
|
3 C 1 S -0.429444 2.346252 2.710763 -0.062490 -2.629586
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.133602 -0.033515 -0.101186 0.075767 0.110456
|
|
6 C 1 Z 0.023273 0.168666 -0.026852 -0.205755 0.163098
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.243744 -1.096486 -0.392436 -0.168976 2.212600
|
|
9 C 1 Z 0.538385 1.330123 2.895742 -0.120060 -0.439357
|
|
10 C 1 XX -0.001490 -0.008079 -0.009061 0.101077 -0.041199
|
|
11 C 1 YY -0.007323 -0.015506 0.006028 -0.082721 0.016684
|
|
12 C 1 ZZ 0.008813 0.023585 0.003033 -0.018356 0.024516
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.027655 0.034783 -0.053666 0.121875 -0.013381
|
|
16 C 2 S 0.000691 -0.066679 0.020571 -0.118092 -0.086475
|
|
17 C 2 S 0.091973 -0.003851 -0.075549 -0.225683 0.015376
|
|
18 C 2 S 0.429444 2.346252 -2.710763 -0.062490 2.629586
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.133602 0.033515 -0.101186 -0.075767 0.110456
|
|
21 C 2 Z -0.023273 0.168666 0.026852 -0.205755 -0.163098
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.243744 1.096486 -0.392436 0.168976 2.212600
|
|
24 C 2 Z -0.538385 1.330123 -2.895742 -0.120060 0.439357
|
|
25 C 2 XX 0.001490 -0.008079 0.009061 0.101077 0.041199
|
|
26 C 2 YY 0.007323 -0.015506 -0.006028 -0.082721 -0.016684
|
|
27 C 2 ZZ -0.008813 0.023585 -0.003033 -0.018356 -0.024516
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.027655 -0.034783 -0.053666 -0.121875 -0.013381
|
|
31 C 3 S 0.043797 0.024976 0.055027 -0.114993 -0.051356
|
|
32 C 3 S -0.021174 -0.069314 0.040879 -0.223752 0.104151
|
|
33 C 3 S -1.963196 -2.029118 -2.680055 0.474548 4.346147
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.169056 0.107504 -0.143675 -0.080242 -0.018084
|
|
36 C 3 Z 0.012537 0.052558 0.131399 0.205860 -0.073447
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 1.699010 -0.366503 -1.010718 0.314502 -2.869408
|
|
39 C 3 Z 0.188782 1.753067 2.810632 -0.425558 -1.593245
|
|
40 C 3 XX 0.022296 0.049447 0.038273 0.084347 -0.031287
|
|
41 C 3 YY -0.000635 -0.030106 -0.009463 -0.010808 0.039949
|
|
42 C 3 ZZ -0.021660 -0.019341 -0.028810 -0.073539 -0.008662
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.015050 -0.034072 0.022168 -0.115167 -0.025332
|
|
46 C 4 S -0.043797 0.024976 -0.055027 -0.114993 0.051356
|
|
47 C 4 S 0.021174 -0.069314 -0.040879 -0.223752 -0.104151
|
|
48 C 4 S 1.963196 -2.029118 2.680055 0.474548 -4.346147
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.169056 -0.107504 -0.143675 0.080242 -0.018084
|
|
51 C 4 Z -0.012537 0.052558 -0.131399 0.205860 0.073447
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 1.699010 0.366503 -1.010718 -0.314502 -2.869408
|
|
54 C 4 Z -0.188782 1.753067 -2.810632 -0.425558 1.593245
|
|
55 C 4 XX -0.022296 0.049447 -0.038273 0.084347 0.031287
|
|
56 C 4 YY 0.000635 -0.030106 0.009463 -0.010808 -0.039949
|
|
57 C 4 ZZ 0.021660 -0.019341 0.028810 -0.073539 0.008662
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.015050 0.034072 0.022168 0.115167 -0.025332
|
|
61 O 5 S 0.000000 0.047749 0.000000 0.018772 0.000000
|
|
62 O 5 S 0.000000 0.017413 0.000000 -0.020882 0.000000
|
|
63 O 5 S 0.000000 -0.900676 0.000000 -0.463601 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.263319 0.000000 0.047648 0.000000 0.337744
|
|
66 O 5 Z 0.000000 -0.060312 0.000000 0.096440 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.602219 0.000000 0.505726 0.000000 1.006077
|
|
69 O 5 Z 0.000000 -0.516284 0.000000 -0.159089 0.000000
|
|
70 O 5 XX 0.000000 0.018908 0.000000 0.019291 0.000000
|
|
71 O 5 YY 0.000000 -0.015484 0.000000 0.004128 0.000000
|
|
72 O 5 ZZ 0.000000 -0.003424 0.000000 -0.023419 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ -0.002119 0.000000 0.047063 0.000000 -0.012606
|
|
76 H 6 S -0.091450 -0.104402 0.055441 -0.362290 0.229743
|
|
77 H 6 S 0.076016 0.769374 0.717564 0.241250 -0.858202
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y -0.001857 -0.008513 0.015681 -0.075052 0.032892
|
|
80 H 6 Z 0.018209 0.003243 -0.001888 0.046561 -0.014707
|
|
81 H 7 S 0.091450 -0.104402 -0.055441 -0.362290 -0.229743
|
|
82 H 7 S -0.076016 0.769374 -0.717564 0.241250 0.858202
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.001857 0.008513 0.015681 0.075052 0.032892
|
|
85 H 7 Z -0.018209 0.003243 0.001888 0.046561 0.014707
|
|
86 H 8 S -0.054307 -0.107543 0.052047 -0.327637 -0.109096
|
|
87 H 8 S -0.643110 -0.524185 -0.632710 0.299186 1.238611
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.004510 -0.035049 -0.000357 -0.027846 -0.015868
|
|
90 H 8 Z -0.019769 -0.003048 -0.007124 -0.069610 -0.012513
|
|
91 H 9 S 0.054307 -0.107543 -0.052047 -0.327637 0.109096
|
|
92 H 9 S 0.643110 -0.524185 0.632710 0.299186 -1.238611
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.004510 0.035049 -0.000357 0.027846 -0.015868
|
|
95 H 9 Z 0.019769 -0.003048 0.007124 -0.069610 0.012513
|
|
|
|
31 32 33 34 35
|
|
0.6721 0.6949 0.7034 0.7176 0.7544
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.079504 0.123749 0.000000 -0.103489
|
|
2 C 1 S 0.000000 -0.055948 0.259243 0.000000 -0.142131
|
|
3 C 1 S 0.000000 1.239697 0.724931 0.000000 1.253464
|
|
4 C 1 X -0.523284 0.000000 0.000000 0.577033 0.000000
|
|
5 C 1 Y 0.000000 0.026512 -0.059703 0.000000 0.469440
|
|
6 C 1 Z 0.000000 -0.040582 0.264426 0.000000 0.328463
|
|
7 C 1 X 0.523928 0.000000 0.000000 -0.681352 0.000000
|
|
8 C 1 Y 0.000000 -0.707113 -0.369217 0.000000 -0.891117
|
|
9 C 1 Z 0.000000 1.093777 0.205202 0.000000 0.410970
|
|
10 C 1 XX 0.000000 0.054343 -0.089040 0.000000 0.027815
|
|
11 C 1 YY 0.000000 0.037152 0.046955 0.000000 -0.051172
|
|
12 C 1 ZZ 0.000000 -0.091495 0.042085 0.000000 0.023357
|
|
13 C 1 XY 0.043421 0.000000 0.000000 -0.069956 0.000000
|
|
14 C 1 XZ -0.058880 0.000000 0.000000 0.048493 0.000000
|
|
15 C 1 YZ 0.000000 -0.040474 -0.014406 0.000000 0.156373
|
|
16 C 2 S 0.000000 -0.079504 -0.123749 0.000000 0.103489
|
|
17 C 2 S 0.000000 -0.055948 -0.259243 0.000000 0.142131
|
|
18 C 2 S 0.000000 1.239697 -0.724931 0.000000 -1.253464
|
|
19 C 2 X -0.523284 0.000000 0.000000 -0.577033 0.000000
|
|
20 C 2 Y 0.000000 -0.026512 -0.059703 0.000000 0.469440
|
|
21 C 2 Z 0.000000 -0.040582 -0.264426 0.000000 -0.328463
|
|
22 C 2 X 0.523928 0.000000 0.000000 0.681352 0.000000
|
|
23 C 2 Y 0.000000 0.707113 -0.369217 0.000000 -0.891117
|
|
24 C 2 Z 0.000000 1.093777 -0.205202 0.000000 -0.410970
|
|
25 C 2 XX 0.000000 0.054343 0.089040 0.000000 -0.027815
|
|
26 C 2 YY 0.000000 0.037152 -0.046955 0.000000 0.051172
|
|
27 C 2 ZZ 0.000000 -0.091495 -0.042085 0.000000 -0.023357
|
|
28 C 2 XY -0.043421 0.000000 0.000000 -0.069956 0.000000
|
|
29 C 2 XZ -0.058880 0.000000 0.000000 -0.048493 0.000000
|
|
30 C 2 YZ 0.000000 0.040474 -0.014406 0.000000 0.156373
|
|
31 C 3 S 0.000000 0.056539 0.101809 0.000000 -0.043797
|
|
32 C 3 S 0.000000 -0.013276 0.032133 0.000000 -0.148246
|
|
33 C 3 S 0.000000 -1.107901 -1.709281 0.000000 0.163491
|
|
34 C 3 X -0.415635 0.000000 0.000000 0.341027 0.000000
|
|
35 C 3 Y 0.000000 -0.391166 0.233860 0.000000 0.058954
|
|
36 C 3 Z 0.000000 0.195255 -0.310339 0.000000 0.090626
|
|
37 C 3 X 0.281595 0.000000 0.000000 -0.406054 0.000000
|
|
38 C 3 Y 0.000000 0.398236 0.696000 0.000000 -1.133457
|
|
39 C 3 Z 0.000000 0.703210 1.368132 0.000000 0.815516
|
|
40 C 3 XX 0.000000 -0.087935 -0.113618 0.000000 -0.063482
|
|
41 C 3 YY 0.000000 0.037270 0.087394 0.000000 0.083837
|
|
42 C 3 ZZ 0.000000 0.050665 0.026224 0.000000 -0.020355
|
|
43 C 3 XY 0.041037 0.000000 0.000000 0.029735 0.000000
|
|
44 C 3 XZ 0.088990 0.000000 0.000000 -0.087263 0.000000
|
|
45 C 3 YZ 0.000000 0.082733 0.031762 0.000000 -0.049312
|
|
46 C 4 S 0.000000 0.056539 -0.101809 0.000000 0.043797
|
|
47 C 4 S 0.000000 -0.013276 -0.032133 0.000000 0.148246
|
|
48 C 4 S 0.000000 -1.107901 1.709281 0.000000 -0.163491
|
|
49 C 4 X -0.415635 0.000000 0.000000 -0.341027 0.000000
|
|
50 C 4 Y 0.000000 0.391166 0.233860 0.000000 0.058954
|
|
51 C 4 Z 0.000000 0.195255 0.310339 0.000000 -0.090626
|
|
52 C 4 X 0.281595 0.000000 0.000000 0.406054 0.000000
|
|
53 C 4 Y 0.000000 -0.398236 0.696000 0.000000 -1.133457
|
|
54 C 4 Z 0.000000 0.703210 -1.368132 0.000000 -0.815516
|
|
55 C 4 XX 0.000000 -0.087935 0.113618 0.000000 0.063482
|
|
56 C 4 YY 0.000000 0.037270 -0.087394 0.000000 -0.083837
|
|
57 C 4 ZZ 0.000000 0.050665 -0.026224 0.000000 0.020355
|
|
58 C 4 XY -0.041037 0.000000 0.000000 0.029735 0.000000
|
|
59 C 4 XZ 0.088990 0.000000 0.000000 0.087263 0.000000
|
|
60 C 4 YZ 0.000000 -0.082733 0.031762 0.000000 -0.049312
|
|
61 O 5 S 0.000000 -0.017479 0.000000 0.000000 0.000000
|
|
62 O 5 S 0.000000 -0.083513 0.000000 0.000000 0.000000
|
|
63 O 5 S 0.000000 -0.210147 0.000000 0.000000 0.000000
|
|
64 O 5 X -0.023240 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 0.090821 0.000000 0.178291
|
|
66 O 5 Z 0.000000 -0.184259 0.000000 0.000000 0.000000
|
|
67 O 5 X -0.171715 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 -0.054312 0.000000 -0.080284
|
|
69 O 5 Z 0.000000 -0.292652 0.000000 0.000000 0.000000
|
|
70 O 5 XX 0.000000 0.004957 0.000000 0.000000 0.000000
|
|
71 O 5 YY 0.000000 -0.008113 0.000000 0.000000 0.000000
|
|
72 O 5 ZZ 0.000000 0.003156 0.000000 0.000000 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.016867 0.000000
|
|
74 O 5 XZ -0.017858 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 -0.002249 0.000000 -0.068486
|
|
76 H 6 S 0.000000 -0.100306 0.254638 0.000000 -0.373870
|
|
77 H 6 S 0.000000 0.462108 0.046806 0.000000 0.780787
|
|
78 H 6 X -0.023096 0.000000 0.000000 -0.003214 0.000000
|
|
79 H 6 Y 0.000000 0.003584 0.048221 0.000000 -0.082403
|
|
80 H 6 Z 0.000000 0.048669 -0.021856 0.000000 0.082353
|
|
81 H 7 S 0.000000 -0.100306 -0.254638 0.000000 0.373870
|
|
82 H 7 S 0.000000 0.462108 -0.046806 0.000000 -0.780787
|
|
83 H 7 X -0.023096 0.000000 0.000000 0.003214 0.000000
|
|
84 H 7 Y 0.000000 -0.003584 0.048221 0.000000 -0.082403
|
|
85 H 7 Z 0.000000 0.048669 0.021856 0.000000 -0.082353
|
|
86 H 8 S 0.000000 0.421951 0.404779 0.000000 0.026504
|
|
87 H 8 S 0.000000 -0.686979 -0.846688 0.000000 0.113019
|
|
88 H 8 X -0.010799 0.000000 0.000000 -0.005740 0.000000
|
|
89 H 8 Y 0.000000 0.054210 0.082139 0.000000 -0.032150
|
|
90 H 8 Z 0.000000 0.079573 0.058923 0.000000 0.033528
|
|
91 H 9 S 0.000000 0.421951 -0.404779 0.000000 -0.026504
|
|
92 H 9 S 0.000000 -0.686979 0.846688 0.000000 -0.113019
|
|
93 H 9 X -0.010799 0.000000 0.000000 0.005740 0.000000
|
|
94 H 9 Y 0.000000 -0.054210 0.082139 0.000000 -0.032150
|
|
95 H 9 Z 0.000000 0.079573 -0.058923 0.000000 -0.033528
|
|
|
|
36 37 38 39 40
|
|
0.7623 0.7651 0.7917 0.8439 0.8844
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.009231 0.222322 0.000000 -0.127368
|
|
2 C 1 S 0.000000 0.038659 0.591248 0.000000 -0.310205
|
|
3 C 1 S 0.000000 0.410168 -0.704503 0.000000 0.290474
|
|
4 C 1 X -0.478273 0.000000 0.000000 0.408350 0.000000
|
|
5 C 1 Y 0.000000 -0.253872 -0.241439 0.000000 -0.168946
|
|
6 C 1 Z 0.000000 -0.478104 -0.073659 0.000000 0.387767
|
|
7 C 1 X 0.747102 0.000000 0.000000 -0.832250 0.000000
|
|
8 C 1 Y 0.000000 0.144152 0.588759 0.000000 1.172291
|
|
9 C 1 Z 0.000000 1.275872 -0.145435 0.000000 -1.243731
|
|
10 C 1 XX 0.000000 0.030970 0.029529 0.000000 0.045285
|
|
11 C 1 YY 0.000000 -0.145143 -0.152024 0.000000 0.078033
|
|
12 C 1 ZZ 0.000000 0.114173 0.122495 0.000000 -0.123318
|
|
13 C 1 XY -0.019837 0.000000 0.000000 0.013189 0.000000
|
|
14 C 1 XZ 0.062887 0.000000 0.000000 -0.082415 0.000000
|
|
15 C 1 YZ 0.000000 -0.134751 0.002548 0.000000 -0.020632
|
|
16 C 2 S 0.000000 0.009231 0.222322 0.000000 0.127368
|
|
17 C 2 S 0.000000 0.038659 0.591248 0.000000 0.310205
|
|
18 C 2 S 0.000000 0.410168 -0.704503 0.000000 -0.290474
|
|
19 C 2 X -0.478273 0.000000 0.000000 -0.408350 0.000000
|
|
20 C 2 Y 0.000000 0.253872 0.241439 0.000000 -0.168946
|
|
21 C 2 Z 0.000000 -0.478104 -0.073659 0.000000 -0.387767
|
|
22 C 2 X 0.747102 0.000000 0.000000 0.832250 0.000000
|
|
23 C 2 Y 0.000000 -0.144152 -0.588759 0.000000 1.172291
|
|
24 C 2 Z 0.000000 1.275872 -0.145435 0.000000 1.243731
|
|
25 C 2 XX 0.000000 0.030970 0.029529 0.000000 -0.045285
|
|
26 C 2 YY 0.000000 -0.145143 -0.152024 0.000000 -0.078033
|
|
27 C 2 ZZ 0.000000 0.114173 0.122495 0.000000 0.123318
|
|
28 C 2 XY 0.019837 0.000000 0.000000 0.013189 0.000000
|
|
29 C 2 XZ 0.062887 0.000000 0.000000 0.082415 0.000000
|
|
30 C 2 YZ 0.000000 0.134751 -0.002548 0.000000 -0.020632
|
|
31 C 3 S 0.000000 -0.117305 0.150409 0.000000 -0.029092
|
|
32 C 3 S 0.000000 -0.228445 0.332148 0.000000 -0.107843
|
|
33 C 3 S 0.000000 -0.730307 0.091008 0.000000 0.182443
|
|
34 C 3 X 0.534387 0.000000 0.000000 -0.649657 0.000000
|
|
35 C 3 Y 0.000000 0.182391 -0.145095 0.000000 -0.466170
|
|
36 C 3 Z 0.000000 -0.022884 -0.102966 0.000000 0.003804
|
|
37 C 3 X -0.721427 0.000000 0.000000 1.321427 0.000000
|
|
38 C 3 Y 0.000000 -0.463427 0.107778 0.000000 1.483091
|
|
39 C 3 Z 0.000000 0.411731 0.105854 0.000000 0.174996
|
|
40 C 3 XX 0.000000 0.116334 -0.121605 0.000000 0.006933
|
|
41 C 3 YY 0.000000 -0.041735 0.043981 0.000000 -0.180149
|
|
42 C 3 ZZ 0.000000 -0.074599 0.077624 0.000000 0.173216
|
|
43 C 3 XY -0.109746 0.000000 0.000000 -0.041944 0.000000
|
|
44 C 3 XZ 0.016067 0.000000 0.000000 -0.043305 0.000000
|
|
45 C 3 YZ 0.000000 0.133817 -0.009952 0.000000 0.021990
|
|
46 C 4 S 0.000000 -0.117305 0.150409 0.000000 0.029092
|
|
47 C 4 S 0.000000 -0.228445 0.332148 0.000000 0.107843
|
|
48 C 4 S 0.000000 -0.730307 0.091008 0.000000 -0.182443
|
|
49 C 4 X 0.534387 0.000000 0.000000 0.649657 0.000000
|
|
50 C 4 Y 0.000000 -0.182391 0.145095 0.000000 -0.466170
|
|
51 C 4 Z 0.000000 -0.022884 -0.102966 0.000000 -0.003804
|
|
52 C 4 X -0.721427 0.000000 0.000000 -1.321427 0.000000
|
|
53 C 4 Y 0.000000 0.463427 -0.107778 0.000000 1.483091
|
|
54 C 4 Z 0.000000 0.411731 0.105854 0.000000 -0.174996
|
|
55 C 4 XX 0.000000 0.116334 -0.121605 0.000000 -0.006933
|
|
56 C 4 YY 0.000000 -0.041735 0.043981 0.000000 0.180149
|
|
57 C 4 ZZ 0.000000 -0.074599 0.077624 0.000000 -0.173216
|
|
58 C 4 XY 0.109746 0.000000 0.000000 -0.041944 0.000000
|
|
59 C 4 XZ 0.016067 0.000000 0.000000 0.043305 0.000000
|
|
60 C 4 YZ 0.000000 -0.133817 0.009952 0.000000 0.021990
|
|
61 O 5 S 0.000000 -0.069529 -0.069263 0.000000 0.000000
|
|
62 O 5 S 0.000000 -0.165106 -0.174593 0.000000 0.000000
|
|
63 O 5 S 0.000000 0.852581 0.717635 0.000000 0.000000
|
|
64 O 5 X -0.030470 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.073348
|
|
66 O 5 Z 0.000000 -0.372127 -0.119786 0.000000 0.000000
|
|
67 O 5 X -0.147361 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 0.000000 0.000000 -0.027141
|
|
69 O 5 Z 0.000000 0.024489 0.353710 0.000000 0.000000
|
|
70 O 5 XX 0.000000 -0.050426 -0.054087 0.000000 0.000000
|
|
71 O 5 YY 0.000000 0.055214 0.068479 0.000000 0.000000
|
|
72 O 5 ZZ 0.000000 -0.004787 -0.014392 0.000000 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.013463 0.000000
|
|
74 O 5 XZ -0.022415 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.024741
|
|
76 H 6 S 0.000000 0.116163 -0.441409 0.000000 -0.182435
|
|
77 H 6 S 0.000000 0.231730 0.255770 0.000000 -1.185296
|
|
78 H 6 X -0.012968 0.000000 0.000000 -0.008406 0.000000
|
|
79 H 6 Y 0.000000 -0.004309 -0.087347 0.000000 0.100759
|
|
80 H 6 Z 0.000000 -0.018653 0.011494 0.000000 0.001744
|
|
81 H 7 S 0.000000 0.116163 -0.441409 0.000000 0.182435
|
|
82 H 7 S 0.000000 0.231730 0.255770 0.000000 1.185296
|
|
83 H 7 X -0.012968 0.000000 0.000000 0.008406 0.000000
|
|
84 H 7 Y 0.000000 0.004309 0.087347 0.000000 0.100759
|
|
85 H 7 Z 0.000000 -0.018653 0.011494 0.000000 -0.001744
|
|
86 H 8 S 0.000000 0.001601 -0.088669 0.000000 0.044304
|
|
87 H 8 S 0.000000 -0.196981 -0.045512 0.000000 -0.836144
|
|
88 H 8 X -0.000860 0.000000 0.000000 0.004559 0.000000
|
|
89 H 8 Y 0.000000 0.010854 0.015820 0.000000 0.021117
|
|
90 H 8 Z 0.000000 -0.017710 0.025850 0.000000 0.101262
|
|
91 H 9 S 0.000000 0.001601 -0.088669 0.000000 -0.044304
|
|
92 H 9 S 0.000000 -0.196981 -0.045512 0.000000 0.836144
|
|
93 H 9 X -0.000860 0.000000 0.000000 -0.004559 0.000000
|
|
94 H 9 Y 0.000000 -0.010854 -0.015820 0.000000 0.021117
|
|
95 H 9 Z 0.000000 -0.017710 0.025850 0.000000 -0.101262
|
|
|
|
41 42 43 44 45
|
|
0.9188 0.9548 0.9634 1.0592 1.0743
|
|
A A A A A
|
|
1 C 1 S -0.000648 -0.217005 -0.057568 -0.347032 0.000000
|
|
2 C 1 S -0.049011 -0.486254 -0.104942 -0.775048 0.000000
|
|
3 C 1 S 0.775748 1.576333 -1.084233 3.505041 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.046394
|
|
5 C 1 Y 0.448741 -0.367792 -0.396913 -0.153311 0.000000
|
|
6 C 1 Z -0.188672 0.081231 0.170275 -0.113429 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.021103
|
|
8 C 1 Y -1.383969 0.632324 2.064519 0.320410 0.000000
|
|
9 C 1 Z 0.948239 -0.538402 -1.179889 0.956466 0.000000
|
|
10 C 1 XX -0.074775 -0.091945 0.071466 -0.013583 0.000000
|
|
11 C 1 YY -0.083997 0.162547 0.034432 -0.072314 0.000000
|
|
12 C 1 ZZ 0.158772 -0.070601 -0.105898 0.085897 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.328306
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.091805
|
|
15 C 1 YZ 0.060235 -0.109220 0.086349 -0.050355 0.000000
|
|
16 C 2 S -0.000648 -0.217005 0.057568 0.347032 0.000000
|
|
17 C 2 S -0.049011 -0.486254 0.104942 0.775048 0.000000
|
|
18 C 2 S 0.775748 1.576333 1.084233 -3.505041 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.046394
|
|
20 C 2 Y -0.448741 0.367792 -0.396913 -0.153311 0.000000
|
|
21 C 2 Z -0.188672 0.081231 -0.170275 0.113429 0.000000
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.021103
|
|
23 C 2 Y 1.383969 -0.632324 2.064519 0.320410 0.000000
|
|
24 C 2 Z 0.948239 -0.538402 1.179889 -0.956466 0.000000
|
|
25 C 2 XX -0.074775 -0.091945 -0.071466 0.013583 0.000000
|
|
26 C 2 YY -0.083997 0.162547 -0.034432 0.072314 0.000000
|
|
27 C 2 ZZ 0.158772 -0.070601 0.105898 -0.085897 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.328306
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.091805
|
|
30 C 2 YZ -0.060235 0.109220 0.086349 -0.050355 0.000000
|
|
31 C 3 S -0.012022 -0.200771 0.000734 -0.241996 0.000000
|
|
32 C 3 S -0.036558 -0.465357 -0.031655 -0.526748 0.000000
|
|
33 C 3 S -0.469867 1.504093 2.863894 1.097095 0.000000
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.219102
|
|
35 C 3 Y -0.111792 -0.209938 0.396534 0.242573 0.000000
|
|
36 C 3 Z -0.481486 -0.241107 0.418233 -0.353741 0.000000
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.122132
|
|
38 C 3 Y 0.600884 0.784198 -2.395753 -1.706720 0.000000
|
|
39 C 3 Z 1.593497 0.864924 -2.521381 2.586427 0.000000
|
|
40 C 3 XX 0.060702 -0.040851 -0.134133 0.054535 0.000000
|
|
41 C 3 YY 0.074652 0.010322 0.112574 0.185975 0.000000
|
|
42 C 3 ZZ -0.135354 0.030529 0.021560 -0.240510 0.000000
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.221757
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.259295
|
|
45 C 3 YZ 0.143300 0.101866 -0.009611 0.046036 0.000000
|
|
46 C 4 S -0.012022 -0.200771 -0.000734 0.241996 0.000000
|
|
47 C 4 S -0.036558 -0.465357 0.031655 0.526748 0.000000
|
|
48 C 4 S -0.469867 1.504093 -2.863894 -1.097095 0.000000
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.219102
|
|
50 C 4 Y 0.111792 0.209938 0.396534 0.242573 0.000000
|
|
51 C 4 Z -0.481486 -0.241107 -0.418233 0.353741 0.000000
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.122132
|
|
53 C 4 Y -0.600884 -0.784198 -2.395753 -1.706720 0.000000
|
|
54 C 4 Z 1.593497 0.864924 2.521381 -2.586427 0.000000
|
|
55 C 4 XX 0.060702 -0.040851 0.134133 -0.054535 0.000000
|
|
56 C 4 YY 0.074652 0.010322 -0.112574 -0.185975 0.000000
|
|
57 C 4 ZZ -0.135354 0.030529 -0.021560 0.240510 0.000000
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 -0.221757
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.259295
|
|
60 C 4 YZ -0.143300 -0.101866 -0.009611 0.046036 0.000000
|
|
61 O 5 S 0.061809 -0.019773 0.000000 0.000000 0.000000
|
|
62 O 5 S 0.171570 -0.085416 0.000000 0.000000 0.000000
|
|
63 O 5 S -0.581943 -0.173591 0.000000 0.000000 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.187704
|
|
65 O 5 Y 0.000000 0.000000 -0.044615 0.028883 0.000000
|
|
66 O 5 Z 0.202950 0.082770 0.000000 0.000000 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.029896
|
|
68 O 5 Y 0.000000 0.000000 -0.137949 -0.226388 0.000000
|
|
69 O 5 Z -0.111909 -0.044863 0.000000 0.000000 0.000000
|
|
70 O 5 XX 0.030049 -0.010652 0.000000 0.000000 0.000000
|
|
71 O 5 YY 0.004889 -0.004684 0.000000 0.000000 0.000000
|
|
72 O 5 ZZ -0.034939 0.015336 0.000000 0.000000 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 -0.040318
|
|
75 O 5 YZ 0.000000 0.000000 0.023840 -0.009195 0.000000
|
|
76 H 6 S -0.036734 -0.135548 -0.141769 -0.158582 0.000000
|
|
77 H 6 S 1.018219 -1.035675 -1.189331 -0.450751 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.137344
|
|
79 H 6 Y -0.100487 0.149153 0.077969 0.098135 0.000000
|
|
80 H 6 Z 0.050268 -0.083701 -0.022807 -0.062945 0.000000
|
|
81 H 7 S -0.036734 -0.135548 0.141769 0.158582 0.000000
|
|
82 H 7 S 1.018219 -1.035675 1.189331 0.450751 0.000000
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.137344
|
|
84 H 7 Y 0.100487 -0.149153 0.077969 0.098135 0.000000
|
|
85 H 7 Z 0.050268 -0.083701 0.022807 0.062945 0.000000
|
|
86 H 8 S 0.010143 -0.283559 0.166608 -0.246685 0.000000
|
|
87 H 8 S -1.089018 -1.069082 1.566109 -0.667184 0.000000
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.153726
|
|
89 H 8 Y 0.071723 0.077322 -0.054339 0.039440 0.000000
|
|
90 H 8 Z 0.088170 0.088551 -0.069604 0.048866 0.000000
|
|
91 H 9 S 0.010143 -0.283559 -0.166608 0.246685 0.000000
|
|
92 H 9 S -1.089018 -1.069082 -1.566109 0.667184 0.000000
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.153726
|
|
94 H 9 Y -0.071723 -0.077322 -0.054339 0.039440 0.000000
|
|
95 H 9 Z 0.088170 0.088551 0.069604 -0.048866 0.000000
|
|
|
|
46 47 48 49 50
|
|
1.1352 1.1905 1.1909 1.2129 1.2581
|
|
A A A A A
|
|
1 C 1 S -0.425182 0.080412 0.056627 0.000000 0.284675
|
|
2 C 1 S -0.933590 0.153052 0.152221 0.000000 0.646923
|
|
3 C 1 S 3.609695 -0.775079 1.529406 0.000000 0.193779
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.132931 0.000000
|
|
5 C 1 Y -0.048659 -0.121708 -0.061014 0.000000 -0.209147
|
|
6 C 1 Z -0.050158 -0.137165 -0.236097 0.000000 0.195140
|
|
7 C 1 X 0.000000 0.000000 0.000000 -0.149036 0.000000
|
|
8 C 1 Y 0.134876 2.740182 -2.199633 0.000000 -0.032652
|
|
9 C 1 Z 1.080464 0.157118 1.571173 0.000000 -0.340635
|
|
10 C 1 XX -0.044156 0.027729 -0.208130 0.000000 -0.101587
|
|
11 C 1 YY -0.108079 -0.184454 0.219138 0.000000 0.095453
|
|
12 C 1 ZZ 0.152235 0.156725 -0.011009 0.000000 0.006134
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.032134 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 -0.263426 0.000000
|
|
15 C 1 YZ -0.061667 -0.126660 -0.112041 0.000000 0.020661
|
|
16 C 2 S -0.425182 -0.080412 0.056627 0.000000 -0.284675
|
|
17 C 2 S -0.933590 -0.153052 0.152221 0.000000 -0.646923
|
|
18 C 2 S 3.609695 0.775079 1.529406 0.000000 -0.193779
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.132931 0.000000
|
|
20 C 2 Y 0.048659 -0.121708 0.061014 0.000000 -0.209147
|
|
21 C 2 Z -0.050158 0.137165 -0.236097 0.000000 -0.195140
|
|
22 C 2 X 0.000000 0.000000 0.000000 -0.149036 0.000000
|
|
23 C 2 Y -0.134876 2.740182 2.199633 0.000000 -0.032652
|
|
24 C 2 Z 1.080464 -0.157118 1.571173 0.000000 0.340635
|
|
25 C 2 XX -0.044156 -0.027729 -0.208130 0.000000 0.101587
|
|
26 C 2 YY -0.108079 0.184454 0.219138 0.000000 -0.095453
|
|
27 C 2 ZZ 0.152235 -0.156725 -0.011009 0.000000 -0.006134
|
|
28 C 2 XY 0.000000 0.000000 0.000000 -0.032134 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 -0.263426 0.000000
|
|
30 C 2 YZ 0.061667 -0.126660 0.112041 0.000000 0.020661
|
|
31 C 3 S 0.404645 0.226881 0.222883 0.000000 -0.079726
|
|
32 C 3 S 0.879835 0.529168 0.470598 0.000000 -0.239984
|
|
33 C 3 S -3.380182 0.557138 -1.867087 0.000000 -0.562385
|
|
34 C 3 X 0.000000 0.000000 0.000000 -0.027985 0.000000
|
|
35 C 3 Y 0.106511 0.022410 -0.140505 0.000000 0.098575
|
|
36 C 3 Z -0.042752 -0.225225 0.054693 0.000000 0.017323
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.051080 0.000000
|
|
38 C 3 Y -0.844167 -1.441926 1.091530 0.000000 1.607295
|
|
39 C 3 Z 0.960744 0.101816 1.750327 0.000000 2.267353
|
|
40 C 3 XX 0.002766 -0.070682 -0.085997 0.000000 -0.030750
|
|
41 C 3 YY 0.168422 0.008807 0.178776 0.000000 0.008998
|
|
42 C 3 ZZ -0.171188 0.061875 -0.092779 0.000000 0.021752
|
|
43 C 3 XY 0.000000 0.000000 0.000000 -0.384724 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.207100 0.000000
|
|
45 C 3 YZ 0.074329 0.037707 -0.094751 0.000000 -0.223279
|
|
46 C 4 S 0.404645 -0.226881 0.222883 0.000000 0.079726
|
|
47 C 4 S 0.879835 -0.529168 0.470598 0.000000 0.239984
|
|
48 C 4 S -3.380182 -0.557138 -1.867087 0.000000 0.562385
|
|
49 C 4 X 0.000000 0.000000 0.000000 -0.027985 0.000000
|
|
50 C 4 Y -0.106511 0.022410 0.140505 0.000000 0.098575
|
|
51 C 4 Z -0.042752 0.225225 0.054693 0.000000 -0.017323
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.051080 0.000000
|
|
53 C 4 Y 0.844167 -1.441926 -1.091530 0.000000 1.607295
|
|
54 C 4 Z 0.960744 -0.101816 1.750327 0.000000 -2.267353
|
|
55 C 4 XX 0.002766 0.070682 -0.085997 0.000000 0.030750
|
|
56 C 4 YY 0.168422 -0.008807 0.178776 0.000000 -0.008998
|
|
57 C 4 ZZ -0.171188 -0.061875 -0.092779 0.000000 -0.021752
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.384724 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.207100 0.000000
|
|
60 C 4 YZ -0.074329 0.037707 0.094751 0.000000 -0.223279
|
|
61 O 5 S 0.018929 0.000000 -0.030595 0.000000 0.000000
|
|
62 O 5 S 0.043478 0.000000 -0.195787 0.000000 0.000000
|
|
63 O 5 S -0.345236 0.000000 -1.051397 0.000000 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 -0.356820 0.000000
|
|
65 O 5 Y 0.000000 -0.398000 0.000000 0.000000 -0.192343
|
|
66 O 5 Z 0.028431 0.000000 0.079931 0.000000 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.327568 0.000000
|
|
68 O 5 Y 0.000000 1.126760 0.000000 0.000000 -0.073804
|
|
69 O 5 Z -0.061177 0.000000 -0.958310 0.000000 0.000000
|
|
70 O 5 XX 0.043499 0.000000 0.004511 0.000000 0.000000
|
|
71 O 5 YY 0.001362 0.000000 -0.019942 0.000000 0.000000
|
|
72 O 5 ZZ -0.044861 0.000000 0.015431 0.000000 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 -0.004452 0.000000
|
|
75 O 5 YZ 0.000000 0.011672 0.000000 0.000000 0.027830
|
|
76 H 6 S -0.232266 -0.712720 0.451935 0.000000 -0.043178
|
|
77 H 6 S -0.422911 -0.737432 0.949981 0.000000 -0.040644
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.129742 0.000000
|
|
79 H 6 Y 0.102678 -0.110838 0.080792 0.000000 -0.017584
|
|
80 H 6 Z -0.016731 0.015638 -0.032863 0.000000 -0.062385
|
|
81 H 7 S -0.232266 0.712720 0.451935 0.000000 0.043178
|
|
82 H 7 S -0.422911 0.737432 0.949981 0.000000 0.040644
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.129742 0.000000
|
|
84 H 7 Y -0.102678 -0.110838 -0.080792 0.000000 -0.017584
|
|
85 H 7 Z -0.016731 -0.015638 -0.032863 0.000000 0.062385
|
|
86 H 8 S 0.181805 0.170626 -0.528910 0.000000 -0.817218
|
|
87 H 8 S 0.344969 0.263813 -0.517386 0.000000 -0.988349
|
|
88 H 8 X 0.000000 0.000000 0.000000 -0.052624 0.000000
|
|
89 H 8 Y -0.078858 -0.026939 -0.028057 0.000000 -0.136532
|
|
90 H 8 Z -0.076595 0.030532 -0.135460 0.000000 -0.053413
|
|
91 H 9 S 0.181805 -0.170626 -0.528910 0.000000 0.817218
|
|
92 H 9 S 0.344969 -0.263813 -0.517386 0.000000 0.988349
|
|
93 H 9 X 0.000000 0.000000 0.000000 -0.052624 0.000000
|
|
94 H 9 Y 0.078858 -0.026939 0.028057 0.000000 -0.136532
|
|
95 H 9 Z -0.076595 -0.030532 -0.135460 0.000000 0.053413
|
|
|
|
51 52 53 54 55
|
|
1.2922 1.2994 1.3116 1.3650 1.5283
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.090919 0.000000 0.000000 0.000000
|
|
2 C 1 S 0.000000 -0.200888 0.000000 0.000000 0.000000
|
|
3 C 1 S 0.000000 -0.452709 0.000000 0.000000 0.000000
|
|
4 C 1 X -0.139768 0.000000 0.012243 0.070076 -0.073499
|
|
5 C 1 Y 0.000000 0.189959 0.000000 0.000000 0.000000
|
|
6 C 1 Z 0.000000 0.242596 0.000000 0.000000 0.000000
|
|
7 C 1 X 0.162085 0.000000 -0.200887 -0.260432 -0.521504
|
|
8 C 1 Y 0.000000 -0.564810 0.000000 0.000000 0.000000
|
|
9 C 1 Z 0.000000 -0.308158 0.000000 0.000000 0.000000
|
|
10 C 1 XX 0.000000 0.227188 0.000000 0.000000 0.000000
|
|
11 C 1 YY 0.000000 -0.292636 0.000000 0.000000 0.000000
|
|
12 C 1 ZZ 0.000000 0.065448 0.000000 0.000000 0.000000
|
|
13 C 1 XY -0.046312 0.000000 -0.061939 0.508777 0.521975
|
|
14 C 1 XZ 0.386023 0.000000 0.032449 0.247605 0.203568
|
|
15 C 1 YZ 0.000000 -0.116011 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.000000 -0.090919 0.000000 0.000000 0.000000
|
|
17 C 2 S 0.000000 -0.200888 0.000000 0.000000 0.000000
|
|
18 C 2 S 0.000000 -0.452709 0.000000 0.000000 0.000000
|
|
19 C 2 X 0.139768 0.000000 0.012243 -0.070076 -0.073499
|
|
20 C 2 Y 0.000000 -0.189959 0.000000 0.000000 0.000000
|
|
21 C 2 Z 0.000000 0.242596 0.000000 0.000000 0.000000
|
|
22 C 2 X -0.162085 0.000000 -0.200887 0.260432 -0.521504
|
|
23 C 2 Y 0.000000 0.564810 0.000000 0.000000 0.000000
|
|
24 C 2 Z 0.000000 -0.308158 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.000000 0.227188 0.000000 0.000000 0.000000
|
|
26 C 2 YY 0.000000 -0.292636 0.000000 0.000000 0.000000
|
|
27 C 2 ZZ 0.000000 0.065448 0.000000 0.000000 0.000000
|
|
28 C 2 XY -0.046312 0.000000 0.061939 0.508777 -0.521975
|
|
29 C 2 XZ -0.386023 0.000000 0.032449 -0.247605 0.203568
|
|
30 C 2 YZ 0.000000 0.116011 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.000000 -0.002969 0.000000 0.000000 0.000000
|
|
32 C 3 S 0.000000 -0.027436 0.000000 0.000000 0.000000
|
|
33 C 3 S 0.000000 0.729295 0.000000 0.000000 0.000000
|
|
34 C 3 X -0.169175 0.000000 0.049627 -0.022622 -0.041392
|
|
35 C 3 Y 0.000000 -0.193649 0.000000 0.000000 0.000000
|
|
36 C 3 Z 0.000000 0.000975 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.120153 0.000000 -0.024404 -0.025482 0.299325
|
|
38 C 3 Y 0.000000 0.922189 0.000000 0.000000 0.000000
|
|
39 C 3 Z 0.000000 0.430684 0.000000 0.000000 0.000000
|
|
40 C 3 XX 0.000000 0.000955 0.000000 0.000000 0.000000
|
|
41 C 3 YY 0.000000 0.025175 0.000000 0.000000 0.000000
|
|
42 C 3 ZZ 0.000000 -0.026130 0.000000 0.000000 0.000000
|
|
43 C 3 XY -0.000889 0.000000 0.189681 0.116309 0.001534
|
|
44 C 3 XZ -0.289161 0.000000 0.078616 -0.012093 -0.243217
|
|
45 C 3 YZ 0.000000 -0.112158 0.000000 0.000000 0.000000
|
|
46 C 4 S 0.000000 -0.002969 0.000000 0.000000 0.000000
|
|
47 C 4 S 0.000000 -0.027436 0.000000 0.000000 0.000000
|
|
48 C 4 S 0.000000 0.729295 0.000000 0.000000 0.000000
|
|
49 C 4 X 0.169175 0.000000 0.049627 0.022622 -0.041392
|
|
50 C 4 Y 0.000000 0.193649 0.000000 0.000000 0.000000
|
|
51 C 4 Z 0.000000 0.000975 0.000000 0.000000 0.000000
|
|
52 C 4 X -0.120153 0.000000 -0.024404 0.025482 0.299325
|
|
53 C 4 Y 0.000000 -0.922189 0.000000 0.000000 0.000000
|
|
54 C 4 Z 0.000000 0.430684 0.000000 0.000000 0.000000
|
|
55 C 4 XX 0.000000 0.000955 0.000000 0.000000 0.000000
|
|
56 C 4 YY 0.000000 0.025175 0.000000 0.000000 0.000000
|
|
57 C 4 ZZ 0.000000 -0.026130 0.000000 0.000000 0.000000
|
|
58 C 4 XY -0.000889 0.000000 -0.189681 0.116309 -0.001534
|
|
59 C 4 XZ 0.289161 0.000000 0.078616 0.012093 -0.243217
|
|
60 C 4 YZ 0.000000 0.112158 0.000000 0.000000 0.000000
|
|
61 O 5 S 0.000000 0.048877 0.000000 0.000000 0.000000
|
|
62 O 5 S 0.000000 0.208772 0.000000 0.000000 0.000000
|
|
63 O 5 S 0.000000 0.032547 0.000000 0.000000 0.000000
|
|
64 O 5 X 0.000000 0.000000 -0.814297 0.000000 -0.324291
|
|
65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 O 5 Z 0.000000 -0.557106 0.000000 0.000000 0.000000
|
|
67 O 5 X 0.000000 0.000000 1.021688 0.000000 1.086106
|
|
68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 O 5 Z 0.000000 1.321841 0.000000 0.000000 0.000000
|
|
70 O 5 XX 0.000000 0.063075 0.000000 0.000000 0.000000
|
|
71 O 5 YY 0.000000 0.001207 0.000000 0.000000 0.000000
|
|
72 O 5 ZZ 0.000000 -0.064282 0.000000 0.000000 0.000000
|
|
73 O 5 XY -0.056445 0.000000 0.000000 -0.112006 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 -0.014257 0.000000 -0.142415
|
|
75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S 0.000000 0.347757 0.000000 0.000000 0.000000
|
|
77 H 6 S 0.000000 0.144056 0.000000 0.000000 0.000000
|
|
78 H 6 X -0.183334 0.000000 -0.173019 0.284338 0.104966
|
|
79 H 6 Y 0.000000 -0.014257 0.000000 0.000000 0.000000
|
|
80 H 6 Z 0.000000 -0.100991 0.000000 0.000000 0.000000
|
|
81 H 7 S 0.000000 0.347757 0.000000 0.000000 0.000000
|
|
82 H 7 S 0.000000 0.144056 0.000000 0.000000 0.000000
|
|
83 H 7 X 0.183334 0.000000 -0.173019 -0.284338 0.104966
|
|
84 H 7 Y 0.000000 0.014257 0.000000 0.000000 0.000000
|
|
85 H 7 Z 0.000000 -0.100991 0.000000 0.000000 0.000000
|
|
86 H 8 S 0.000000 -0.240978 0.000000 0.000000 0.000000
|
|
87 H 8 S 0.000000 -0.432711 0.000000 0.000000 0.000000
|
|
88 H 8 X -0.245152 0.000000 0.178044 -0.017280 -0.254323
|
|
89 H 8 Y 0.000000 0.046054 0.000000 0.000000 0.000000
|
|
90 H 8 Z 0.000000 -0.027048 0.000000 0.000000 0.000000
|
|
91 H 9 S 0.000000 -0.240978 0.000000 0.000000 0.000000
|
|
92 H 9 S 0.000000 -0.432711 0.000000 0.000000 0.000000
|
|
93 H 9 X 0.245152 0.000000 0.178044 0.017280 -0.254323
|
|
94 H 9 Y 0.000000 -0.046054 0.000000 0.000000 0.000000
|
|
95 H 9 Z 0.000000 -0.027048 0.000000 0.000000 0.000000
|
|
|
|
56 57 58 59 60
|
|
1.5440 1.5692 1.5970 1.7377 1.7438
|
|
A A A A A
|
|
1 C 1 S -0.053480 0.418803 0.185727 -0.103051 0.015460
|
|
2 C 1 S -0.106226 0.820796 0.352977 -0.241952 0.033705
|
|
3 C 1 S -0.655066 -8.432196 -1.447562 0.141105 0.850417
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.251289 -0.045729 -0.235411 0.097863 -0.021251
|
|
6 C 1 Z 0.088135 -0.049709 -0.312740 -0.107019 0.011856
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.687200 4.058721 1.400173 -0.393517 -0.486563
|
|
9 C 1 Z -0.925443 -2.255735 -2.464349 0.640548 -0.473179
|
|
10 C 1 XX -0.150030 0.197792 -0.229265 -0.028175 -0.029479
|
|
11 C 1 YY 0.295962 -0.036484 0.205891 -0.079216 0.267459
|
|
12 C 1 ZZ -0.145933 -0.161308 0.023374 0.107391 -0.237980
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.192631 0.084413 0.495931 -0.168628 0.022522
|
|
16 C 2 S -0.053480 -0.418803 -0.185727 -0.103051 -0.015460
|
|
17 C 2 S -0.106226 -0.820796 -0.352977 -0.241952 -0.033705
|
|
18 C 2 S -0.655066 8.432196 1.447562 0.141105 -0.850417
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.251289 -0.045729 -0.235411 -0.097863 -0.021251
|
|
21 C 2 Z 0.088135 0.049709 0.312740 -0.107019 -0.011856
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.687200 4.058721 1.400173 0.393517 -0.486563
|
|
24 C 2 Z -0.925443 2.255735 2.464349 0.640548 0.473179
|
|
25 C 2 XX -0.150030 -0.197792 0.229265 -0.028175 0.029479
|
|
26 C 2 YY 0.295962 0.036484 -0.205891 -0.079216 -0.267459
|
|
27 C 2 ZZ -0.145933 0.161308 -0.023374 0.107391 0.237980
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.192631 0.084413 0.495931 0.168628 0.022522
|
|
31 C 3 S -0.087891 -0.725160 -0.055719 0.071375 0.158030
|
|
32 C 3 S -0.145408 -1.429367 -0.025795 0.167117 0.347635
|
|
33 C 3 S 1.289107 12.405255 4.275258 -0.290607 -0.705250
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.149297 0.057453 -0.162464 -0.225031 0.090677
|
|
36 C 3 Z 0.049165 0.054074 -0.164427 0.076930 -0.231805
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.104450 -4.406246 -0.955292 0.650985 0.516644
|
|
39 C 3 Z -0.331268 -5.542072 -1.933106 0.086073 1.169495
|
|
40 C 3 XX -0.210643 -0.092577 -0.094996 0.037865 0.092965
|
|
41 C 3 YY 0.016043 0.028080 0.058471 -0.244519 0.016748
|
|
42 C 3 ZZ 0.194600 0.064497 0.036525 0.206654 -0.109713
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.281364 0.202268 0.087389 -0.014172 0.050839
|
|
46 C 4 S -0.087891 0.725160 0.055719 0.071375 -0.158030
|
|
47 C 4 S -0.145408 1.429367 0.025795 0.167117 -0.347635
|
|
48 C 4 S 1.289107 -12.405255 -4.275258 -0.290607 0.705250
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.149297 0.057453 -0.162464 0.225031 0.090677
|
|
51 C 4 Z 0.049165 -0.054074 0.164427 0.076930 0.231805
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.104450 -4.406246 -0.955292 -0.650985 0.516644
|
|
54 C 4 Z -0.331268 5.542072 1.933106 0.086073 -1.169495
|
|
55 C 4 XX -0.210643 0.092577 0.094996 0.037865 -0.092965
|
|
56 C 4 YY 0.016043 -0.028080 -0.058471 -0.244519 -0.016748
|
|
57 C 4 ZZ 0.194600 -0.064497 -0.036525 0.206654 0.109713
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.281364 0.202268 0.087389 0.014172 0.050839
|
|
61 O 5 S -0.039180 0.000000 0.000000 -0.001944 0.000000
|
|
62 O 5 S -0.040586 0.000000 0.000000 0.038052 0.000000
|
|
63 O 5 S 0.408656 0.000000 0.000000 0.261113 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 -0.334149 0.442476 0.000000 -0.221482
|
|
66 O 5 Z -0.308652 0.000000 0.000000 0.251707 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 1.714376 -2.229339 0.000000 -0.093677
|
|
69 O 5 Z 0.753113 0.000000 0.000000 -0.254461 0.000000
|
|
70 O 5 XX -0.001682 0.000000 0.000000 -0.001148 0.000000
|
|
71 O 5 YY -0.058336 0.000000 0.000000 -0.007576 0.000000
|
|
72 O 5 ZZ 0.060018 0.000000 0.000000 0.008723 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.020401 0.072685 0.000000 -0.001349
|
|
76 H 6 S -0.607844 -0.104510 -0.452082 0.097766 -0.157201
|
|
77 H 6 S -0.201788 -0.943012 -0.804072 0.230760 0.060507
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y -0.154821 -0.125996 -0.120426 -0.160165 0.216030
|
|
80 H 6 Z 0.022354 0.069892 0.030189 -0.251611 0.531199
|
|
81 H 7 S -0.607844 0.104510 0.452082 0.097766 0.157201
|
|
82 H 7 S -0.201788 0.943012 0.804072 0.230760 -0.060507
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.154821 -0.125996 -0.120426 0.160165 0.216030
|
|
85 H 7 Z 0.022354 -0.069892 -0.030189 -0.251611 -0.531199
|
|
86 H 8 S -0.503474 0.322186 0.065345 -0.119878 -0.254586
|
|
87 H 8 S 0.125151 1.516948 0.465986 -0.134035 -0.320637
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.058096 0.138356 0.096379 -0.424421 0.147851
|
|
90 H 8 Z -0.106194 0.204977 0.110807 0.278207 -0.181686
|
|
91 H 9 S -0.503474 -0.322186 -0.065345 -0.119878 0.254586
|
|
92 H 9 S 0.125151 -1.516948 -0.465986 -0.134035 0.320637
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.058096 0.138356 0.096379 0.424421 0.147851
|
|
95 H 9 Z -0.106194 -0.204977 -0.110807 0.278207 0.181686
|
|
|
|
61 62 63 64 65
|
|
1.7444 1.7730 1.8384 1.8728 1.9574
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.173016 0.000000 0.087919 0.000000
|
|
2 C 1 S 0.000000 -0.333974 0.000000 0.164416 0.000000
|
|
3 C 1 S 0.000000 0.689313 0.000000 0.486334 0.000000
|
|
4 C 1 X 0.054200 0.000000 -0.211935 0.000000 0.001898
|
|
5 C 1 Y 0.000000 -0.015051 0.000000 0.020061 0.000000
|
|
6 C 1 Z 0.000000 -0.173706 0.000000 0.115155 0.000000
|
|
7 C 1 X 0.482426 0.000000 -0.317580 0.000000 0.046456
|
|
8 C 1 Y 0.000000 0.058027 0.000000 0.445764 0.000000
|
|
9 C 1 Z 0.000000 0.529635 0.000000 0.933195 0.000000
|
|
10 C 1 XX 0.000000 -0.361717 0.000000 0.384853 0.000000
|
|
11 C 1 YY 0.000000 0.111358 0.000000 -0.114628 0.000000
|
|
12 C 1 ZZ 0.000000 0.250359 0.000000 -0.270225 0.000000
|
|
13 C 1 XY 0.011826 0.000000 -0.257749 0.000000 0.029959
|
|
14 C 1 XZ 0.322480 0.000000 -0.327151 0.000000 0.514197
|
|
15 C 1 YZ 0.000000 0.182740 0.000000 -0.347522 0.000000
|
|
16 C 2 S 0.000000 -0.173016 0.000000 0.087919 0.000000
|
|
17 C 2 S 0.000000 -0.333974 0.000000 0.164416 0.000000
|
|
18 C 2 S 0.000000 0.689313 0.000000 0.486334 0.000000
|
|
19 C 2 X -0.054200 0.000000 -0.211935 0.000000 0.001898
|
|
20 C 2 Y 0.000000 0.015051 0.000000 -0.020061 0.000000
|
|
21 C 2 Z 0.000000 -0.173706 0.000000 0.115155 0.000000
|
|
22 C 2 X -0.482426 0.000000 -0.317580 0.000000 0.046456
|
|
23 C 2 Y 0.000000 -0.058027 0.000000 -0.445764 0.000000
|
|
24 C 2 Z 0.000000 0.529635 0.000000 0.933195 0.000000
|
|
25 C 2 XX 0.000000 -0.361717 0.000000 0.384853 0.000000
|
|
26 C 2 YY 0.000000 0.111358 0.000000 -0.114628 0.000000
|
|
27 C 2 ZZ 0.000000 0.250359 0.000000 -0.270225 0.000000
|
|
28 C 2 XY 0.011826 0.000000 0.257749 0.000000 -0.029959
|
|
29 C 2 XZ -0.322480 0.000000 -0.327151 0.000000 0.514197
|
|
30 C 2 YZ 0.000000 -0.182740 0.000000 0.347522 0.000000
|
|
31 C 3 S 0.000000 -0.286304 0.000000 0.058554 0.000000
|
|
32 C 3 S 0.000000 -0.606163 0.000000 0.097016 0.000000
|
|
33 C 3 S 0.000000 -0.497056 0.000000 -1.165251 0.000000
|
|
34 C 3 X -0.161407 0.000000 0.040066 0.000000 -0.285836
|
|
35 C 3 Y 0.000000 0.197947 0.000000 0.046366 0.000000
|
|
36 C 3 Z 0.000000 0.173790 0.000000 -0.040185 0.000000
|
|
37 C 3 X -0.865421 0.000000 0.178752 0.000000 -0.187420
|
|
38 C 3 Y 0.000000 -0.809411 0.000000 -0.629236 0.000000
|
|
39 C 3 Z 0.000000 -0.390426 0.000000 0.386491 0.000000
|
|
40 C 3 XX 0.000000 -0.371245 0.000000 0.014848 0.000000
|
|
41 C 3 YY 0.000000 0.265259 0.000000 0.051911 0.000000
|
|
42 C 3 ZZ 0.000000 0.105986 0.000000 -0.066759 0.000000
|
|
43 C 3 XY 0.360695 0.000000 0.140882 0.000000 -0.396329
|
|
44 C 3 XZ 0.180017 0.000000 -0.485700 0.000000 -0.008769
|
|
45 C 3 YZ 0.000000 -0.190886 0.000000 0.028094 0.000000
|
|
46 C 4 S 0.000000 -0.286304 0.000000 0.058554 0.000000
|
|
47 C 4 S 0.000000 -0.606163 0.000000 0.097016 0.000000
|
|
48 C 4 S 0.000000 -0.497056 0.000000 -1.165251 0.000000
|
|
49 C 4 X 0.161407 0.000000 0.040066 0.000000 -0.285836
|
|
50 C 4 Y 0.000000 -0.197947 0.000000 -0.046366 0.000000
|
|
51 C 4 Z 0.000000 0.173790 0.000000 -0.040185 0.000000
|
|
52 C 4 X 0.865421 0.000000 0.178752 0.000000 -0.187420
|
|
53 C 4 Y 0.000000 0.809411 0.000000 0.629236 0.000000
|
|
54 C 4 Z 0.000000 -0.390426 0.000000 0.386491 0.000000
|
|
55 C 4 XX 0.000000 -0.371245 0.000000 0.014848 0.000000
|
|
56 C 4 YY 0.000000 0.265259 0.000000 0.051911 0.000000
|
|
57 C 4 ZZ 0.000000 0.105986 0.000000 -0.066759 0.000000
|
|
58 C 4 XY 0.360695 0.000000 -0.140882 0.000000 0.396329
|
|
59 C 4 XZ -0.180017 0.000000 -0.485700 0.000000 -0.008769
|
|
60 C 4 YZ 0.000000 0.190886 0.000000 -0.028094 0.000000
|
|
61 O 5 S 0.000000 0.099316 0.000000 -0.047900 0.000000
|
|
62 O 5 S 0.000000 0.182354 0.000000 -0.009211 0.000000
|
|
63 O 5 S 0.000000 -0.655804 0.000000 1.311378 0.000000
|
|
64 O 5 X 0.000000 0.000000 -0.155079 0.000000 0.038279
|
|
65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 O 5 Z 0.000000 -0.080387 0.000000 0.497956 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.100629 0.000000 0.191713
|
|
68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
69 O 5 Z 0.000000 -0.424372 0.000000 -0.441350 0.000000
|
|
70 O 5 XX 0.000000 -0.050360 0.000000 -0.017524 0.000000
|
|
71 O 5 YY 0.000000 0.013572 0.000000 -0.089036 0.000000
|
|
72 O 5 ZZ 0.000000 0.036787 0.000000 0.106560 0.000000
|
|
73 O 5 XY -0.033833 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.054542 0.000000 -0.045573
|
|
75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 H 6 S 0.000000 -0.044753 0.000000 -0.115049 0.000000
|
|
77 H 6 S 0.000000 -0.000359 0.000000 0.054556 0.000000
|
|
78 H 6 X -0.313107 0.000000 0.562137 0.000000 0.185417
|
|
79 H 6 Y 0.000000 -0.167367 0.000000 -0.206603 0.000000
|
|
80 H 6 Z 0.000000 -0.346210 0.000000 -0.379148 0.000000
|
|
81 H 7 S 0.000000 -0.044753 0.000000 -0.115049 0.000000
|
|
82 H 7 S 0.000000 -0.000359 0.000000 0.054556 0.000000
|
|
83 H 7 X 0.313107 0.000000 0.562137 0.000000 0.185417
|
|
84 H 7 Y 0.000000 0.167367 0.000000 0.206603 0.000000
|
|
85 H 7 Z 0.000000 -0.346210 0.000000 -0.379148 0.000000
|
|
86 H 8 S 0.000000 0.293982 0.000000 0.145834 0.000000
|
|
87 H 8 S 0.000000 0.263157 0.000000 0.054387 0.000000
|
|
88 H 8 X 0.482637 0.000000 0.210855 0.000000 0.613376
|
|
89 H 8 Y 0.000000 0.111585 0.000000 0.223593 0.000000
|
|
90 H 8 Z 0.000000 -0.005603 0.000000 -0.250236 0.000000
|
|
91 H 9 S 0.000000 0.293982 0.000000 0.145834 0.000000
|
|
92 H 9 S 0.000000 0.263157 0.000000 0.054387 0.000000
|
|
93 H 9 X -0.482637 0.000000 0.210855 0.000000 0.613376
|
|
94 H 9 Y 0.000000 -0.111585 0.000000 -0.223593 0.000000
|
|
95 H 9 Z 0.000000 -0.005603 0.000000 -0.250236 0.000000
|
|
|
|
66 67 68 69 70
|
|
1.9864 2.0037 2.0489 2.0703 2.1358
|
|
A A A A A
|
|
1 C 1 S 0.224834 -0.118271 0.000000 0.201164 0.000000
|
|
2 C 1 S 0.445238 -0.285128 0.000000 0.496929 0.000000
|
|
3 C 1 S 0.072711 -0.799527 0.000000 1.516966 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.205811 0.000000 -0.107065
|
|
5 C 1 Y -0.065360 -0.017640 0.000000 -0.050151 0.000000
|
|
6 C 1 Z 0.345192 -0.101466 0.000000 0.462851 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.121623 0.000000 -0.184636
|
|
8 C 1 Y 1.733111 -0.331501 0.000000 -0.671805 0.000000
|
|
9 C 1 Z 0.278398 -0.686456 0.000000 0.773375 0.000000
|
|
10 C 1 XX 0.275275 -0.013898 0.000000 -0.243549 0.000000
|
|
11 C 1 YY -0.164240 0.238293 0.000000 -0.110587 0.000000
|
|
12 C 1 ZZ -0.111035 -0.224396 0.000000 0.354136 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.442091 0.000000 0.129257
|
|
14 C 1 XZ 0.000000 0.000000 -0.080239 0.000000 -0.499512
|
|
15 C 1 YZ -0.303696 -0.216393 0.000000 0.258459 0.000000
|
|
16 C 2 S -0.224834 0.118271 0.000000 0.201164 0.000000
|
|
17 C 2 S -0.445238 0.285128 0.000000 0.496929 0.000000
|
|
18 C 2 S -0.072711 0.799527 0.000000 1.516966 0.000000
|
|
19 C 2 X 0.000000 0.000000 -0.205811 0.000000 0.107065
|
|
20 C 2 Y -0.065360 -0.017640 0.000000 0.050151 0.000000
|
|
21 C 2 Z -0.345192 0.101466 0.000000 0.462851 0.000000
|
|
22 C 2 X 0.000000 0.000000 -0.121623 0.000000 0.184636
|
|
23 C 2 Y 1.733111 -0.331501 0.000000 0.671805 0.000000
|
|
24 C 2 Z -0.278398 0.686456 0.000000 0.773375 0.000000
|
|
25 C 2 XX -0.275275 0.013898 0.000000 -0.243549 0.000000
|
|
26 C 2 YY 0.164240 -0.238293 0.000000 -0.110587 0.000000
|
|
27 C 2 ZZ 0.111035 0.224396 0.000000 0.354136 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.442091 0.000000 0.129257
|
|
29 C 2 XZ 0.000000 0.000000 0.080239 0.000000 0.499512
|
|
30 C 2 YZ -0.303696 -0.216393 0.000000 -0.258459 0.000000
|
|
31 C 3 S -0.022011 -0.101685 0.000000 -0.050185 0.000000
|
|
32 C 3 S -0.078396 -0.264354 0.000000 -0.194007 0.000000
|
|
33 C 3 S 1.088307 -0.678188 0.000000 -1.440095 0.000000
|
|
34 C 3 X 0.000000 0.000000 0.133935 0.000000 0.008549
|
|
35 C 3 Y 0.039585 0.459154 0.000000 -0.280866 0.000000
|
|
36 C 3 Z -0.022603 -0.219620 0.000000 0.324859 0.000000
|
|
37 C 3 X 0.000000 0.000000 0.050305 0.000000 0.052410
|
|
38 C 3 Y -1.439498 1.486178 0.000000 0.005766 0.000000
|
|
39 C 3 Z 1.313218 -0.993497 0.000000 0.957950 0.000000
|
|
40 C 3 XX 0.164403 0.061040 0.000000 0.279441 0.000000
|
|
41 C 3 YY -0.063765 -0.404338 0.000000 0.160439 0.000000
|
|
42 C 3 ZZ -0.100638 0.343297 0.000000 -0.439880 0.000000
|
|
43 C 3 XY 0.000000 0.000000 -0.071392 0.000000 0.876406
|
|
44 C 3 XZ 0.000000 0.000000 0.406877 0.000000 -0.376429
|
|
45 C 3 YZ 0.214731 0.149129 0.000000 0.526514 0.000000
|
|
46 C 4 S 0.022011 0.101685 0.000000 -0.050185 0.000000
|
|
47 C 4 S 0.078396 0.264354 0.000000 -0.194007 0.000000
|
|
48 C 4 S -1.088307 0.678188 0.000000 -1.440095 0.000000
|
|
49 C 4 X 0.000000 0.000000 -0.133935 0.000000 -0.008549
|
|
50 C 4 Y 0.039585 0.459154 0.000000 0.280866 0.000000
|
|
51 C 4 Z 0.022603 0.219620 0.000000 0.324859 0.000000
|
|
52 C 4 X 0.000000 0.000000 -0.050305 0.000000 -0.052410
|
|
53 C 4 Y -1.439498 1.486178 0.000000 -0.005766 0.000000
|
|
54 C 4 Z -1.313218 0.993497 0.000000 0.957950 0.000000
|
|
55 C 4 XX -0.164403 -0.061040 0.000000 0.279441 0.000000
|
|
56 C 4 YY 0.063765 0.404338 0.000000 0.160439 0.000000
|
|
57 C 4 ZZ 0.100638 -0.343297 0.000000 -0.439880 0.000000
|
|
58 C 4 XY 0.000000 0.000000 -0.071392 0.000000 0.876406
|
|
59 C 4 XZ 0.000000 0.000000 -0.406877 0.000000 0.376429
|
|
60 C 4 YZ 0.214731 0.149129 0.000000 -0.526514 0.000000
|
|
61 O 5 S 0.000000 0.000000 0.000000 0.114535 0.000000
|
|
62 O 5 S 0.000000 0.000000 0.000000 0.203926 0.000000
|
|
63 O 5 S 0.000000 0.000000 0.000000 -0.979307 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.443373 0.315932 0.000000 0.000000 0.000000
|
|
66 O 5 Z 0.000000 0.000000 0.000000 0.019232 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.254129 -0.383990 0.000000 0.000000 0.000000
|
|
69 O 5 Z 0.000000 0.000000 0.000000 -0.423711 0.000000
|
|
70 O 5 XX 0.000000 0.000000 0.000000 -0.043667 0.000000
|
|
71 O 5 YY 0.000000 0.000000 0.000000 0.101828 0.000000
|
|
72 O 5 ZZ 0.000000 0.000000 0.000000 -0.058161 0.000000
|
|
73 O 5 XY 0.000000 0.000000 -0.033730 0.000000 0.145509
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.020856 0.006891 0.000000 0.000000 0.000000
|
|
76 H 6 S -0.374748 -0.075352 0.000000 0.148083 0.000000
|
|
77 H 6 S -0.433509 0.124210 0.000000 0.167334 0.000000
|
|
78 H 6 X 0.000000 0.000000 -0.612834 0.000000 -0.127932
|
|
79 H 6 Y -0.225830 -0.260407 0.000000 0.092265 0.000000
|
|
80 H 6 Z -0.169793 0.169744 0.000000 -0.282832 0.000000
|
|
81 H 7 S 0.374748 0.075352 0.000000 0.148083 0.000000
|
|
82 H 7 S 0.433509 -0.124210 0.000000 0.167334 0.000000
|
|
83 H 7 X 0.000000 0.000000 0.612834 0.000000 0.127932
|
|
84 H 7 Y -0.225830 -0.260407 0.000000 -0.092265 0.000000
|
|
85 H 7 Z 0.169793 -0.169744 0.000000 -0.282832 0.000000
|
|
86 H 8 S -0.215857 -0.049784 0.000000 -0.122260 0.000000
|
|
87 H 8 S -0.099655 0.062058 0.000000 -0.117603 0.000000
|
|
88 H 8 X 0.000000 0.000000 -0.389585 0.000000 -0.215657
|
|
89 H 8 Y 0.350229 -0.428431 0.000000 -0.216433 0.000000
|
|
90 H 8 Z -0.392301 0.084618 0.000000 -0.147832 0.000000
|
|
91 H 9 S 0.215857 0.049784 0.000000 -0.122260 0.000000
|
|
92 H 9 S 0.099655 -0.062058 0.000000 -0.117603 0.000000
|
|
93 H 9 X 0.000000 0.000000 0.389585 0.000000 0.215657
|
|
94 H 9 Y 0.350229 -0.428431 0.000000 0.216433 0.000000
|
|
95 H 9 Z 0.392301 -0.084618 0.000000 -0.147832 0.000000
|
|
|
|
71 72 73 74 75
|
|
2.1641 2.1881 2.1915 2.2272 2.2978
|
|
A A A A A
|
|
1 C 1 S -0.043063 0.408594 0.000000 0.182199 0.239360
|
|
2 C 1 S -0.126377 0.758326 0.000000 0.320545 0.408784
|
|
3 C 1 S -1.604012 -1.870471 0.000000 -1.994169 -4.158252
|
|
4 C 1 X 0.000000 0.000000 0.017360 0.000000 0.000000
|
|
5 C 1 Y 0.325262 0.012668 0.000000 0.102132 0.271982
|
|
6 C 1 Z -0.028518 -0.129444 0.000000 -0.477419 -0.440272
|
|
7 C 1 X 0.000000 0.000000 -0.066531 0.000000 0.000000
|
|
8 C 1 Y 0.632302 0.748993 0.000000 0.231517 1.754919
|
|
9 C 1 Z -0.330151 -1.352235 0.000000 -1.281369 -1.607546
|
|
10 C 1 XX 0.154680 0.537095 0.000000 0.477781 0.504834
|
|
11 C 1 YY -0.514184 -0.339459 0.000000 0.112105 -0.089082
|
|
12 C 1 ZZ 0.359504 -0.197636 0.000000 -0.589886 -0.415752
|
|
13 C 1 XY 0.000000 0.000000 -0.411424 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.581843 0.000000 0.000000
|
|
15 C 1 YZ -0.115964 0.101793 0.000000 0.374128 0.108896
|
|
16 C 2 S -0.043063 -0.408594 0.000000 0.182199 -0.239360
|
|
17 C 2 S -0.126377 -0.758326 0.000000 0.320545 -0.408784
|
|
18 C 2 S -1.604012 1.870471 0.000000 -1.994169 4.158252
|
|
19 C 2 X 0.000000 0.000000 0.017360 0.000000 0.000000
|
|
20 C 2 Y -0.325262 0.012668 0.000000 -0.102132 0.271982
|
|
21 C 2 Z -0.028518 0.129444 0.000000 -0.477419 0.440272
|
|
22 C 2 X 0.000000 0.000000 -0.066531 0.000000 0.000000
|
|
23 C 2 Y -0.632302 0.748993 0.000000 -0.231517 1.754919
|
|
24 C 2 Z -0.330151 1.352235 0.000000 -1.281369 1.607546
|
|
25 C 2 XX 0.154680 -0.537095 0.000000 0.477781 -0.504834
|
|
26 C 2 YY -0.514184 0.339459 0.000000 0.112105 0.089082
|
|
27 C 2 ZZ 0.359504 0.197636 0.000000 -0.589886 0.415752
|
|
28 C 2 XY 0.000000 0.000000 0.411424 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.581843 0.000000 0.000000
|
|
30 C 2 YZ 0.115964 0.101793 0.000000 -0.374128 0.108896
|
|
31 C 3 S -0.330034 0.292530 0.000000 -0.137704 -0.239618
|
|
32 C 3 S -0.647025 0.514583 0.000000 -0.215297 -0.365125
|
|
33 C 3 S 1.277021 -1.910692 0.000000 2.264536 6.021781
|
|
34 C 3 X 0.000000 0.000000 -0.050912 0.000000 0.000000
|
|
35 C 3 Y -0.105210 0.501145 0.000000 0.221574 -0.377793
|
|
36 C 3 Z 0.054272 -0.199683 0.000000 -0.505163 -0.580476
|
|
37 C 3 X 0.000000 0.000000 -0.016940 0.000000 0.000000
|
|
38 C 3 Y -0.216194 2.530574 0.000000 0.261295 -1.516291
|
|
39 C 3 Z -0.895614 -0.327322 0.000000 -1.073113 -2.500687
|
|
40 C 3 XX -0.338259 0.473149 0.000000 -0.491884 -0.661904
|
|
41 C 3 YY -0.167606 -0.683083 0.000000 0.173752 0.358948
|
|
42 C 3 ZZ 0.505865 0.209934 0.000000 0.318132 0.302956
|
|
43 C 3 XY 0.000000 0.000000 0.119445 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.574321 0.000000 0.000000
|
|
45 C 3 YZ 0.080794 -0.185971 0.000000 -0.021076 -0.001976
|
|
46 C 4 S -0.330034 -0.292530 0.000000 -0.137704 0.239618
|
|
47 C 4 S -0.647025 -0.514583 0.000000 -0.215297 0.365125
|
|
48 C 4 S 1.277021 1.910692 0.000000 2.264536 -6.021781
|
|
49 C 4 X 0.000000 0.000000 -0.050912 0.000000 0.000000
|
|
50 C 4 Y 0.105210 0.501145 0.000000 -0.221574 -0.377793
|
|
51 C 4 Z 0.054272 0.199683 0.000000 -0.505163 0.580476
|
|
52 C 4 X 0.000000 0.000000 -0.016940 0.000000 0.000000
|
|
53 C 4 Y 0.216194 2.530574 0.000000 -0.261295 -1.516291
|
|
54 C 4 Z -0.895614 0.327322 0.000000 -1.073113 2.500687
|
|
55 C 4 XX -0.338259 -0.473149 0.000000 -0.491884 0.661904
|
|
56 C 4 YY -0.167606 0.683083 0.000000 0.173752 -0.358948
|
|
57 C 4 ZZ 0.505865 -0.209934 0.000000 0.318132 -0.302956
|
|
58 C 4 XY 0.000000 0.000000 -0.119445 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.574321 0.000000 0.000000
|
|
60 C 4 YZ -0.080794 -0.185971 0.000000 0.021076 -0.001976
|
|
61 O 5 S -0.301634 0.000000 0.000000 0.298648 0.000000
|
|
62 O 5 S -0.594638 0.000000 0.000000 0.640218 0.000000
|
|
63 O 5 S 1.886100 0.000000 0.000000 -1.077700 0.000000
|
|
64 O 5 X 0.000000 0.000000 -0.104593 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.265418 0.000000 0.000000 0.119493
|
|
66 O 5 Z 0.307981 0.000000 0.000000 -0.014286 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.199406 0.000000 0.000000
|
|
68 O 5 Y 0.000000 -0.389237 0.000000 0.000000 0.341149
|
|
69 O 5 Z 0.435496 0.000000 0.000000 -0.222562 0.000000
|
|
70 O 5 XX 0.081220 0.000000 0.000000 -0.060298 0.000000
|
|
71 O 5 YY 0.128081 0.000000 0.000000 -0.004483 0.000000
|
|
72 O 5 ZZ -0.209301 0.000000 0.000000 0.064781 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.138935 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.062440 0.000000 0.000000 0.014294
|
|
76 H 6 S 0.151153 0.069724 0.000000 0.127089 -0.051021
|
|
77 H 6 S -0.218330 -0.546011 0.000000 -0.278979 -0.641466
|
|
78 H 6 X 0.000000 0.000000 0.542608 0.000000 0.000000
|
|
79 H 6 Y 0.225436 0.257514 0.000000 0.204961 0.257833
|
|
80 H 6 Z 0.222921 0.060981 0.000000 -0.140801 -0.095957
|
|
81 H 7 S 0.151153 -0.069724 0.000000 0.127089 0.051021
|
|
82 H 7 S -0.218330 0.546011 0.000000 -0.278979 0.641466
|
|
83 H 7 X 0.000000 0.000000 0.542608 0.000000 0.000000
|
|
84 H 7 Y -0.225436 0.257514 0.000000 -0.204961 0.257833
|
|
85 H 7 Z 0.222921 -0.060981 0.000000 -0.140801 0.095957
|
|
86 H 8 S -0.075987 0.049768 0.000000 -0.195968 -0.017704
|
|
87 H 8 S 0.333795 -0.472868 0.000000 0.258654 0.791416
|
|
88 H 8 X 0.000000 0.000000 -0.402265 0.000000 0.000000
|
|
89 H 8 Y 0.064172 -0.014080 0.000000 -0.298234 -0.270924
|
|
90 H 8 Z -0.322826 0.216984 0.000000 0.035180 -0.261287
|
|
91 H 9 S -0.075987 -0.049768 0.000000 -0.195968 0.017704
|
|
92 H 9 S 0.333795 0.472868 0.000000 0.258654 -0.791416
|
|
93 H 9 X 0.000000 0.000000 -0.402265 0.000000 0.000000
|
|
94 H 9 Y -0.064172 -0.014080 0.000000 0.298234 -0.270924
|
|
95 H 9 Z -0.322826 -0.216984 0.000000 0.035180 0.261287
|
|
|
|
76 77 78 79 80
|
|
2.3794 2.5107 2.5407 2.6586 2.6719
|
|
A A A A A
|
|
1 C 1 S 0.154050 0.000000 -0.066059 -0.031924 0.022061
|
|
2 C 1 S 0.285474 0.000000 -0.032509 -0.126078 0.112655
|
|
3 C 1 S -2.077792 0.000000 2.369924 -3.302934 1.718841
|
|
4 C 1 X 0.000000 0.092894 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.351397 0.000000 0.043115 -0.321757 0.603765
|
|
6 C 1 Z 0.114473 0.000000 -0.024605 -0.294958 -0.400419
|
|
7 C 1 X 0.000000 0.052664 0.000000 0.000000 0.000000
|
|
8 C 1 Y 1.456569 0.000000 -1.103147 1.174335 -0.141034
|
|
9 C 1 Z -0.534852 0.000000 -0.036402 -1.370330 0.344338
|
|
10 C 1 XX 0.153317 0.000000 -0.486014 0.287668 -0.285399
|
|
11 C 1 YY -0.008422 0.000000 -0.412280 -0.361977 0.403823
|
|
12 C 1 ZZ -0.144896 0.000000 0.898294 0.074308 -0.118425
|
|
13 C 1 XY 0.000000 -0.484364 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.438331 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.107033 0.000000 0.009148 -0.270923 -0.001054
|
|
16 C 2 S 0.154050 0.000000 0.066059 0.031924 0.022061
|
|
17 C 2 S 0.285474 0.000000 0.032509 0.126078 0.112655
|
|
18 C 2 S -2.077792 0.000000 -2.369924 3.302934 1.718841
|
|
19 C 2 X 0.000000 -0.092894 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.351397 0.000000 0.043115 -0.321757 -0.603765
|
|
21 C 2 Z 0.114473 0.000000 0.024605 0.294958 -0.400419
|
|
22 C 2 X 0.000000 -0.052664 0.000000 0.000000 0.000000
|
|
23 C 2 Y -1.456569 0.000000 -1.103147 1.174335 0.141034
|
|
24 C 2 Z -0.534852 0.000000 0.036402 1.370330 0.344338
|
|
25 C 2 XX 0.153317 0.000000 0.486014 -0.287668 -0.285399
|
|
26 C 2 YY -0.008422 0.000000 0.412280 0.361977 0.403823
|
|
27 C 2 ZZ -0.144896 0.000000 -0.898294 -0.074308 -0.118425
|
|
28 C 2 XY 0.000000 -0.484364 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 -0.438331 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.107033 0.000000 0.009148 -0.270923 0.001054
|
|
31 C 3 S -0.114664 0.000000 -0.328392 -0.316833 0.375344
|
|
32 C 3 S -0.210674 0.000000 -0.771484 -0.500961 0.790851
|
|
33 C 3 S 1.367347 0.000000 -1.945078 6.152182 -0.892310
|
|
34 C 3 X 0.000000 -0.152478 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.300503 0.000000 -0.065374 -0.003379 -0.001758
|
|
36 C 3 Z -0.023039 0.000000 0.172138 0.309594 0.170424
|
|
37 C 3 X 0.000000 -0.092997 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.442556 0.000000 0.697956 -1.597936 0.133004
|
|
39 C 3 Z -0.941001 0.000000 0.468524 -2.234493 0.697596
|
|
40 C 3 XX -0.083406 0.000000 0.305326 -0.642528 0.072497
|
|
41 C 3 YY 0.284648 0.000000 -0.509784 0.255770 -0.452500
|
|
42 C 3 ZZ -0.201242 0.000000 0.204457 0.386758 0.380003
|
|
43 C 3 XY 0.000000 0.494410 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.779491 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.053195 0.000000 0.240061 -0.447593 0.142014
|
|
46 C 4 S -0.114664 0.000000 0.328392 0.316833 0.375344
|
|
47 C 4 S -0.210674 0.000000 0.771484 0.500961 0.790851
|
|
48 C 4 S 1.367347 0.000000 1.945078 -6.152182 -0.892310
|
|
49 C 4 X 0.000000 0.152478 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.300503 0.000000 -0.065374 -0.003379 0.001758
|
|
51 C 4 Z -0.023039 0.000000 -0.172138 -0.309594 0.170424
|
|
52 C 4 X 0.000000 0.092997 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.442556 0.000000 0.697956 -1.597936 -0.133004
|
|
54 C 4 Z -0.941001 0.000000 -0.468524 2.234493 0.697596
|
|
55 C 4 XX -0.083406 0.000000 -0.305326 0.642528 0.072497
|
|
56 C 4 YY 0.284648 0.000000 0.509784 -0.255770 -0.452500
|
|
57 C 4 ZZ -0.201242 0.000000 -0.204457 -0.386758 0.380003
|
|
58 C 4 XY 0.000000 0.494410 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 -0.779491 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.053195 0.000000 0.240061 -0.447593 -0.142014
|
|
61 O 5 S -0.802479 0.000000 0.000000 0.000000 0.051032
|
|
62 O 5 S -1.701897 0.000000 0.000000 0.000000 0.077222
|
|
63 O 5 S 3.826389 0.000000 0.000000 0.000000 -0.665636
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 0.145238 0.361080 0.000000
|
|
66 O 5 Z -0.116214 0.000000 0.000000 0.000000 -0.088111
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 -1.492686 -0.222601 0.000000
|
|
69 O 5 Z 1.075431 0.000000 0.000000 0.000000 -0.203062
|
|
70 O 5 XX 0.216719 0.000000 0.000000 0.000000 -0.135653
|
|
71 O 5 YY -0.193927 0.000000 0.000000 0.000000 0.023264
|
|
72 O 5 ZZ -0.022792 0.000000 0.000000 0.000000 0.112389
|
|
73 O 5 XY 0.000000 0.022500 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 -0.036011 -0.067316 0.000000
|
|
76 H 6 S -0.248282 0.000000 -0.082857 0.195367 -0.697646
|
|
77 H 6 S -0.455651 0.000000 0.025598 -0.242738 -0.262641
|
|
78 H 6 X 0.000000 0.381893 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.161334 0.000000 0.394226 -0.186221 0.655385
|
|
80 H 6 Z -0.244767 0.000000 0.284599 0.541187 -0.536458
|
|
81 H 7 S -0.248282 0.000000 0.082857 -0.195367 -0.697646
|
|
82 H 7 S -0.455651 0.000000 -0.025598 0.242738 -0.262641
|
|
83 H 7 X 0.000000 -0.381893 0.000000 0.000000 0.000000
|
|
84 H 7 Y -0.161334 0.000000 0.394226 -0.186221 -0.655385
|
|
85 H 7 Z -0.244767 0.000000 -0.284599 -0.541187 -0.536458
|
|
86 H 8 S 0.004100 0.000000 0.123421 -0.197290 -0.362660
|
|
87 H 8 S 0.244932 0.000000 0.021078 0.394513 -0.277048
|
|
88 H 8 X 0.000000 -0.545805 0.000000 0.000000 0.000000
|
|
89 H 8 Y -0.132829 0.000000 -0.082778 0.393128 0.523328
|
|
90 H 8 Z 0.314223 0.000000 -0.449068 0.222752 0.140744
|
|
91 H 9 S 0.004100 0.000000 -0.123421 0.197290 -0.362660
|
|
92 H 9 S 0.244932 0.000000 -0.021078 -0.394513 -0.277048
|
|
93 H 9 X 0.000000 0.545805 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.132829 0.000000 -0.082778 0.393128 -0.523328
|
|
95 H 9 Z 0.314223 0.000000 0.449068 -0.222752 0.140744
|
|
|
|
81 82 83 84 85
|
|
2.8268 2.9419 2.9854 3.0014 3.2422
|
|
A A A A A
|
|
1 C 1 S 0.160437 0.362910 0.186299 -0.119779 0.000000
|
|
2 C 1 S 0.328772 0.721994 0.487238 -0.324259 0.000000
|
|
3 C 1 S -0.359006 -0.544316 0.978563 -0.896157 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.080492
|
|
5 C 1 Y 0.056575 -0.391765 0.556743 -0.378484 0.000000
|
|
6 C 1 Z 0.206212 0.531619 -0.190396 0.000464 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.150025
|
|
8 C 1 Y -0.044930 -0.175640 0.107638 -0.197246 0.000000
|
|
9 C 1 Z -0.234764 -0.568817 -0.227309 0.100431 0.000000
|
|
10 C 1 XX 0.061813 0.084389 -0.449857 0.361121 0.000000
|
|
11 C 1 YY -0.299043 -0.484838 0.402841 -0.068961 0.000000
|
|
12 C 1 ZZ 0.237230 0.400448 0.047015 -0.292159 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.395682
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.063625
|
|
15 C 1 YZ -0.526677 -0.298972 -0.673729 0.915957 0.000000
|
|
16 C 2 S 0.160437 -0.362910 -0.186299 -0.119779 0.000000
|
|
17 C 2 S 0.328772 -0.721994 -0.487238 -0.324259 0.000000
|
|
18 C 2 S -0.359006 0.544316 -0.978563 -0.896157 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.080492
|
|
20 C 2 Y -0.056575 -0.391765 0.556743 0.378484 0.000000
|
|
21 C 2 Z 0.206212 -0.531619 0.190396 0.000464 0.000000
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.150025
|
|
23 C 2 Y 0.044930 -0.175640 0.107638 0.197246 0.000000
|
|
24 C 2 Z -0.234764 0.568817 0.227309 0.100431 0.000000
|
|
25 C 2 XX 0.061813 -0.084389 0.449857 0.361121 0.000000
|
|
26 C 2 YY -0.299043 0.484838 -0.402841 -0.068961 0.000000
|
|
27 C 2 ZZ 0.237230 -0.400448 -0.047015 -0.292159 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.395682
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.063625
|
|
30 C 2 YZ 0.526677 -0.298972 -0.673729 -0.915957 0.000000
|
|
31 C 3 S -0.112218 0.090708 0.022881 0.274584 0.000000
|
|
32 C 3 S -0.168816 0.157154 0.116679 0.633501 0.000000
|
|
33 C 3 S 1.163069 -0.882242 0.792720 0.586545 0.000000
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000929
|
|
35 C 3 Y 0.480876 -0.608960 0.196348 0.232391 0.000000
|
|
36 C 3 Z 0.777435 0.194399 0.553100 0.095505 0.000000
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.045835
|
|
38 C 3 Y 0.352560 0.939161 0.006579 0.081140 0.000000
|
|
39 C 3 Z 0.126541 -0.274006 0.148141 -0.002289 0.000000
|
|
40 C 3 XX -0.315990 0.186239 -0.282273 -0.329223 0.000000
|
|
41 C 3 YY 0.449996 0.897873 0.371713 -0.285950 0.000000
|
|
42 C 3 ZZ -0.134005 -1.084112 -0.089440 0.615173 0.000000
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 -0.055407
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 -0.107551
|
|
45 C 3 YZ 0.446095 0.301270 0.540684 0.454892 0.000000
|
|
46 C 4 S -0.112218 -0.090708 -0.022881 0.274584 0.000000
|
|
47 C 4 S -0.168816 -0.157154 -0.116679 0.633501 0.000000
|
|
48 C 4 S 1.163069 0.882242 -0.792720 0.586545 0.000000
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000929
|
|
50 C 4 Y -0.480876 -0.608960 0.196348 -0.232391 0.000000
|
|
51 C 4 Z 0.777435 -0.194399 -0.553100 0.095505 0.000000
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.045835
|
|
53 C 4 Y -0.352560 0.939161 0.006579 -0.081140 0.000000
|
|
54 C 4 Z 0.126541 0.274006 -0.148141 -0.002289 0.000000
|
|
55 C 4 XX -0.315990 -0.186239 0.282273 -0.329223 0.000000
|
|
56 C 4 YY 0.449996 -0.897873 -0.371713 -0.285950 0.000000
|
|
57 C 4 ZZ -0.134005 1.084112 0.089440 0.615173 0.000000
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.055407
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 -0.107551
|
|
60 C 4 YZ -0.446095 0.301270 0.540684 -0.454892 0.000000
|
|
61 O 5 S 0.204932 0.000000 0.000000 -0.100602 0.000000
|
|
62 O 5 S 0.496127 0.000000 0.000000 -0.252620 0.000000
|
|
63 O 5 S -0.124624 0.000000 0.000000 -0.028275 0.000000
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.076819
|
|
65 O 5 Y 0.000000 0.296304 0.222121 0.000000 0.000000
|
|
66 O 5 Z 0.275465 0.000000 0.000000 -0.065050 0.000000
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.431235
|
|
68 O 5 Y 0.000000 -0.579821 -0.342406 0.000000 0.000000
|
|
69 O 5 Z 0.017989 0.000000 0.000000 -0.309270 0.000000
|
|
70 O 5 XX -0.128458 0.000000 0.000000 0.298857 0.000000
|
|
71 O 5 YY 0.148233 0.000000 0.000000 0.117540 0.000000
|
|
72 O 5 ZZ -0.019775 0.000000 0.000000 -0.416397 0.000000
|
|
73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 1.026079
|
|
75 O 5 YZ 0.000000 -0.019502 -0.096183 0.000000 0.000000
|
|
76 H 6 S -0.132416 0.197003 -1.050083 0.880550 0.000000
|
|
77 H 6 S 0.006273 0.036862 -0.341457 0.289329 0.000000
|
|
78 H 6 X 0.000000 0.000000 0.000000 0.000000 -0.121655
|
|
79 H 6 Y 0.247976 -0.025002 0.837949 -0.738613 0.000000
|
|
80 H 6 Z 0.217145 0.391016 -0.321451 0.002864 0.000000
|
|
81 H 7 S -0.132416 -0.197003 1.050083 0.880550 0.000000
|
|
82 H 7 S 0.006273 -0.036862 0.341457 0.289329 0.000000
|
|
83 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.121655
|
|
84 H 7 Y -0.247976 -0.025002 0.837949 0.738613 0.000000
|
|
85 H 7 Z 0.217145 -0.391016 0.321451 0.002864 0.000000
|
|
86 H 8 S -0.880445 0.175533 -0.737563 -0.741816 0.000000
|
|
87 H 8 S -0.430678 -0.005455 -0.241725 -0.150058 0.000000
|
|
88 H 8 X 0.000000 0.000000 0.000000 0.000000 0.056755
|
|
89 H 8 Y 0.299325 -0.624166 0.236280 0.536816 0.000000
|
|
90 H 8 Z 0.803774 0.236436 0.619782 0.370925 0.000000
|
|
91 H 9 S -0.880445 -0.175533 0.737563 -0.741816 0.000000
|
|
92 H 9 S -0.430678 0.005455 0.241725 -0.150058 0.000000
|
|
93 H 9 X 0.000000 0.000000 0.000000 0.000000 0.056755
|
|
94 H 9 Y -0.299325 -0.624166 0.236280 -0.536816 0.000000
|
|
95 H 9 Z 0.803774 -0.236436 -0.619782 0.370925 0.000000
|
|
|
|
86 87 88 89 90
|
|
3.2858 3.4838 3.6959 3.7700 3.8342
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.174935 0.018035 -0.044572 0.073131
|
|
2 C 1 S 0.000000 -0.483924 -0.072705 -0.176634 0.152159
|
|
3 C 1 S 0.000000 -1.483400 -2.393642 -1.278110 0.607267
|
|
4 C 1 X -0.043801 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.210929 -0.198921 0.395641 0.233071
|
|
6 C 1 Z 0.000000 0.334842 0.221450 0.264422 -0.025419
|
|
7 C 1 X -0.058750 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.356447 0.430679 0.882937 0.109682
|
|
9 C 1 Z 0.000000 -0.181970 -0.707926 0.198391 0.251899
|
|
10 C 1 XX 0.000000 0.417843 0.428432 0.137821 -0.109551
|
|
11 C 1 YY 0.000000 -0.373648 -0.779994 -0.194208 0.630988
|
|
12 C 1 ZZ 0.000000 -0.044195 0.351561 0.056387 -0.521437
|
|
13 C 1 XY 0.238919 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.306226 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.096576 0.981142 -0.600396 -0.634683
|
|
16 C 2 S 0.000000 -0.174935 -0.018035 0.044572 0.073131
|
|
17 C 2 S 0.000000 -0.483924 0.072705 0.176634 0.152159
|
|
18 C 2 S 0.000000 -1.483400 2.393642 1.278110 0.607267
|
|
19 C 2 X 0.043801 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 -0.210929 -0.198921 0.395641 -0.233071
|
|
21 C 2 Z 0.000000 0.334842 -0.221450 -0.264422 -0.025419
|
|
22 C 2 X 0.058750 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 -0.356447 0.430679 0.882937 -0.109682
|
|
24 C 2 Z 0.000000 -0.181970 0.707926 -0.198391 0.251899
|
|
25 C 2 XX 0.000000 0.417843 -0.428432 -0.137821 -0.109551
|
|
26 C 2 YY 0.000000 -0.373648 0.779994 0.194208 0.630988
|
|
27 C 2 ZZ 0.000000 -0.044195 -0.351561 -0.056387 -0.521437
|
|
28 C 2 XY 0.238919 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ -0.306226 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 -0.096576 0.981142 -0.600396 0.634683
|
|
31 C 3 S 0.000000 0.016034 0.038477 -0.126729 0.024265
|
|
32 C 3 S 0.000000 0.059176 0.222716 -0.226030 0.006070
|
|
33 C 3 S 0.000000 0.781399 3.616533 1.563757 -0.679105
|
|
34 C 3 X -0.018534 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.037155 0.243954 -0.069551 0.050676
|
|
36 C 3 Z 0.000000 -0.082427 0.235203 0.146832 -0.214570
|
|
37 C 3 X -0.002418 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.072158 -0.337785 -0.828544 -0.096294
|
|
39 C 3 Z 0.000000 -0.284728 -0.831602 -0.524615 0.112996
|
|
40 C 3 XX 0.000000 -0.094687 -0.618522 -0.094892 0.176537
|
|
41 C 3 YY 0.000000 -0.029538 -0.093039 0.210726 0.151079
|
|
42 C 3 ZZ 0.000000 0.124225 0.711561 -0.115834 -0.327616
|
|
43 C 3 XY -0.174055 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.068378 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.073526 1.675593 -0.116905 -0.413038
|
|
46 C 4 S 0.000000 0.016034 -0.038477 0.126729 0.024265
|
|
47 C 4 S 0.000000 0.059176 -0.222716 0.226030 0.006070
|
|
48 C 4 S 0.000000 0.781399 -3.616533 -1.563757 -0.679105
|
|
49 C 4 X 0.018534 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000000 -0.037155 0.243954 -0.069551 -0.050676
|
|
51 C 4 Z 0.000000 -0.082427 -0.235203 -0.146832 -0.214570
|
|
52 C 4 X 0.002418 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.000000 -0.072158 -0.337785 -0.828544 0.096294
|
|
54 C 4 Z 0.000000 -0.284728 0.831602 0.524615 0.112996
|
|
55 C 4 XX 0.000000 -0.094687 0.618522 0.094892 0.176537
|
|
56 C 4 YY 0.000000 -0.029538 0.093039 -0.210726 0.151079
|
|
57 C 4 ZZ 0.000000 0.124225 -0.711561 0.115834 -0.327616
|
|
58 C 4 XY -0.174055 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ -0.068378 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 -0.073526 1.675593 -0.116905 0.413038
|
|
61 O 5 S 0.000000 -0.499103 0.000000 0.000000 -0.021599
|
|
62 O 5 S 0.000000 -0.983502 0.000000 0.000000 -0.022581
|
|
63 O 5 S 0.000000 2.476583 0.000000 0.000000 0.371419
|
|
64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 -0.139390 0.073222 0.000000
|
|
66 O 5 Z 0.000000 -0.035955 0.000000 0.000000 0.048880
|
|
67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 -0.176352 1.404503 0.000000
|
|
69 O 5 Z 0.000000 1.003621 0.000000 0.000000 -0.241952
|
|
70 O 5 XX 0.000000 -0.990338 0.000000 0.000000 -0.092091
|
|
71 O 5 YY 0.000000 0.526246 0.000000 0.000000 0.962434
|
|
72 O 5 ZZ 0.000000 0.464091 0.000000 0.000000 -0.870343
|
|
73 O 5 XY 1.045287 0.000000 0.000000 0.000000 0.000000
|
|
74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 O 5 YZ 0.000000 0.000000 0.066503 1.199128 0.000000
|
|
76 H 6 S 0.000000 0.453190 1.037406 -0.203125 -0.671009
|
|
77 H 6 S 0.000000 0.081329 -0.009406 -0.160318 -0.061103
|
|
78 H 6 X -0.000639 0.000000 0.000000 0.000000 0.000000
|
|
79 H 6 Y 0.000000 -0.335352 -0.590719 0.152630 0.278796
|
|
80 H 6 Z 0.000000 0.151304 0.294541 0.054136 -0.328889
|
|
81 H 7 S 0.000000 0.453190 -1.037406 0.203125 -0.671009
|
|
82 H 7 S 0.000000 0.081329 0.009406 0.160318 -0.061103
|
|
83 H 7 X 0.000639 0.000000 0.000000 0.000000 0.000000
|
|
84 H 7 Y 0.000000 0.335352 -0.590719 0.152630 -0.278796
|
|
85 H 7 Z 0.000000 0.151304 -0.294541 -0.054136 -0.328889
|
|
86 H 8 S 0.000000 -0.143003 -1.564147 0.070952 0.441066
|
|
87 H 8 S 0.000000 -0.005811 -0.038269 0.175403 0.052563
|
|
88 H 8 X 0.036924 0.000000 0.000000 0.000000 0.000000
|
|
89 H 8 Y 0.000000 0.042537 0.565895 -0.011001 -0.244631
|
|
90 H 8 Z 0.000000 0.066873 0.775710 0.036434 -0.142859
|
|
91 H 9 S 0.000000 -0.143003 1.564147 -0.070952 0.441066
|
|
92 H 9 S 0.000000 -0.005811 0.038269 -0.175403 0.052563
|
|
93 H 9 X -0.036924 0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y 0.000000 -0.042537 0.565895 -0.011001 0.244631
|
|
95 H 9 Z 0.000000 0.066873 -0.775710 -0.036434 -0.142859
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 91.58%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00383 1.87008
|
|
2 C 1 S 0.66648 0.48718
|
|
3 C 1 S 0.41734 0.27517
|
|
4 C 1 X 0.58416 0.53787
|
|
5 C 1 Y 0.64565 0.57813
|
|
6 C 1 Z 0.71600 0.63672
|
|
7 C 1 X 0.42909 0.45882
|
|
8 C 1 Y 0.11040 0.28892
|
|
9 C 1 Z 0.11321 0.27701
|
|
10 C 1 XX 0.02407 0.08567
|
|
11 C 1 YY 0.01519 0.19554
|
|
12 C 1 ZZ 0.01260 0.19611
|
|
13 C 1 XY 0.02391 0.02527
|
|
14 C 1 XZ 0.05187 0.05254
|
|
15 C 1 YZ 0.00000 0.10461
|
|
16 C 2 S 2.00383 1.87008
|
|
17 C 2 S 0.66648 0.48718
|
|
18 C 2 S 0.41734 0.27517
|
|
19 C 2 X 0.58416 0.53787
|
|
20 C 2 Y 0.64565 0.57813
|
|
21 C 2 Z 0.71600 0.63672
|
|
22 C 2 X 0.42909 0.45882
|
|
23 C 2 Y 0.11040 0.28892
|
|
24 C 2 Z 0.11321 0.27701
|
|
25 C 2 XX 0.02407 0.08567
|
|
26 C 2 YY 0.01519 0.19554
|
|
27 C 2 ZZ 0.01260 0.19611
|
|
28 C 2 XY 0.02391 0.02527
|
|
29 C 2 XZ 0.05187 0.05254
|
|
30 C 2 YZ 0.00000 0.10461
|
|
31 C 3 S 2.00441 1.86708
|
|
32 C 3 S 0.65026 0.47503
|
|
33 C 3 S 0.47592 0.27509
|
|
34 C 3 X 0.57546 0.51976
|
|
35 C 3 Y 0.71726 0.63445
|
|
36 C 3 Z 0.73800 0.65144
|
|
37 C 3 X 0.47596 0.48569
|
|
38 C 3 Y 0.20045 0.32003
|
|
39 C 3 Z 0.17562 0.33157
|
|
40 C 3 XX 0.01854 0.08501
|
|
41 C 3 YY 0.01047 0.17831
|
|
42 C 3 ZZ 0.01194 0.19537
|
|
43 C 3 XY 0.01257 0.02820
|
|
44 C 3 XZ 0.02368 0.02296
|
|
45 C 3 YZ 0.00000 0.06818
|
|
46 C 4 S 2.00441 1.86708
|
|
47 C 4 S 0.65026 0.47503
|
|
48 C 4 S 0.47592 0.27509
|
|
49 C 4 X 0.57546 0.51976
|
|
50 C 4 Y 0.71726 0.63445
|
|
51 C 4 Z 0.73800 0.65144
|
|
52 C 4 X 0.47596 0.48569
|
|
53 C 4 Y 0.20045 0.32003
|
|
54 C 4 Z 0.17562 0.33157
|
|
55 C 4 XX 0.01854 0.08501
|
|
56 C 4 YY 0.01047 0.17831
|
|
57 C 4 ZZ 0.01194 0.19537
|
|
58 C 4 XY 0.01257 0.02820
|
|
59 C 4 XZ 0.02368 0.02296
|
|
60 C 4 YZ 0.00000 0.06818
|
|
61 O 5 S 2.00277 1.90396
|
|
62 O 5 S 0.83628 0.60317
|
|
63 O 5 S 0.91692 0.44769
|
|
64 O 5 X 1.01527 0.96942
|
|
65 O 5 Y 0.80501 0.73040
|
|
66 O 5 Z 1.00911 0.95879
|
|
67 O 5 X 0.69942 0.67592
|
|
68 O 5 Y 0.41388 0.46515
|
|
69 O 5 Z 0.61597 0.62524
|
|
70 O 5 XX 0.00297 0.17182
|
|
71 O 5 YY 0.00270 0.18638
|
|
72 O 5 ZZ 0.00413 0.17854
|
|
73 O 5 XY 0.00266 0.00833
|
|
74 O 5 XZ 0.01053 0.00247
|
|
75 O 5 YZ 0.00000 0.01526
|
|
76 H 6 S 0.75575 0.59311
|
|
77 H 6 S 0.16543 0.24312
|
|
78 H 6 X 0.00692 0.02074
|
|
79 H 6 Y 0.01955 0.03744
|
|
80 H 6 Z 0.00737 0.01755
|
|
81 H 7 S 0.75575 0.59311
|
|
82 H 7 S 0.16543 0.24312
|
|
83 H 7 X 0.00692 0.02074
|
|
84 H 7 Y 0.01955 0.03744
|
|
85 H 7 Z 0.00737 0.01755
|
|
86 H 8 S 0.75503 0.58623
|
|
87 H 8 S 0.18341 0.24694
|
|
88 H 8 X 0.00664 0.02007
|
|
89 H 8 Y 0.01091 0.02488
|
|
90 H 8 Z 0.01584 0.03083
|
|
91 H 9 S 0.75503 0.58623
|
|
92 H 9 S 0.18341 0.24694
|
|
93 H 9 X 0.00664 0.02007
|
|
94 H 9 Y 0.01091 0.02488
|
|
95 H 9 Z 0.01584 0.03083
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6782893
|
|
2 -0.1742653 4.6782893
|
|
3 0.6173349 -0.0829972 4.7794243
|
|
4 -0.0829972 0.6173349 0.4820254 4.7794243
|
|
5 0.3666514 0.3666514 -0.0678261 -0.0678261 7.7671938
|
|
6 0.4337988 0.0014912 -0.0367774 0.0046799 -0.0165331
|
|
7 0.0014912 0.4337988 0.0046799 -0.0367774 -0.0165331
|
|
8 -0.0335471 0.0070427 0.4285451 -0.0338699 0.0029228
|
|
9 0.0070427 -0.0335471 -0.0338699 0.4285451 0.0029228
|
|
|
|
6 7 8 9
|
|
|
|
6 0.5707470
|
|
7 -0.0002884 0.5707470
|
|
8 -0.0020269 -0.0000732 0.6064199
|
|
9 -0.0000732 -0.0020269 -0.0035806 0.6064199
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.813799 0.186201 6.069656 -0.069656
|
|
2 C 5.813799 0.186201 6.069656 -0.069656
|
|
3 C 6.090539 -0.090539 6.138164 -0.138164
|
|
4 C 6.090539 -0.090539 6.138164 -0.138164
|
|
5 O 8.337624 -0.337624 7.942536 0.057464
|
|
6 H 0.955018 0.044982 0.911964 0.088036
|
|
7 H 0.955018 0.044982 0.911964 0.088036
|
|
8 H 0.971833 0.028167 0.908949 0.091051
|
|
9 H 0.971833 0.028167 0.908949 0.091051
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81
|
|
2 C 3.09 2.60 0.13 0.00 0.00 0.00 0.00 5.81
|
|
3 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
|
|
4 C 3.13 2.88 0.08 0.00 0.00 0.00 0.00 6.09
|
|
5 O 3.76 4.56 0.02 0.00 0.00 0.00 0.00 8.34
|
|
6 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
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 2.184 0.063 1 3 1.357 1.703 1 5 1.362 1.085
|
|
1 6 1.074 1.001 2 4 1.357 1.703 2 5 1.362 1.085
|
|
2 7 1.074 1.001 3 4 1.432 1.247 3 8 1.074 0.991
|
|
4 9 1.074 0.991
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.844 3.844 -0.000
|
|
2 C 3.844 3.844 0.000
|
|
3 C 3.952 3.952 -0.000
|
|
4 C 3.952 3.952 -0.000
|
|
5 O 2.260 2.260 0.000
|
|
6 H 1.002 1.002 0.000
|
|
7 H 1.002 1.002 -0.000
|
|
8 H 0.994 0.994 -0.000
|
|
9 H 0.994 0.994 0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000200 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 0.758214 0.758214
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.97%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
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 = -266.3012331276
|
|
|
|
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 = 1738380
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 3.16 TOTAL CPU TIME = 5.7 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.9 SECONDS, CPU UTILIZATION IS 95.46%
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
CCSD[T]
|
|
CCSD(T)
|
|
R-CCSD[T]
|
|
R-CCSD(T)
|
|
CR-CCSD[T]
|
|
CR-CCSD(T)
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
|
|
1738380 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1222 [IJ|KL] TYPE, 22938 [AJ|KL] TYPE,
|
|
63721 [AB|IJ] TYPE, 115497 [IA|BJ] TYPE,
|
|
640523 [AB|CI] TYPE, 894479 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 0.87 TOTAL CPU TIME = 6.6 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 95.90%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 8924762 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.7106064973 CONV.: 9.8969E-03
|
|
ITER: 2 CCSD CORR. ENERGY: -0.7256460090 CONV.: -8.3953E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.7274274114 CONV.: -2.7242E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.7287263831 CONV.: -2.0680E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.7287682624 CONV.: -2.0539E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.7295952186 CONV.: -1.8193E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.7320624654 CONV.: -9.9772E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.7344007307 CONV.: -2.2596E-03
|
|
ITER: 9 CCSD CORR. ENERGY: -0.7349390902 CONV.: -1.9330E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.7349697948 CONV.: -6.6302E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.7349697378 CONV.: -2.8461E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.7349737111 CONV.: 1.4598E-05
|
|
ITER: 13 CCSD CORR. ENERGY: -0.7349724748 CONV.: -3.7827E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.7349725775 CONV.: -1.4838E-06
|
|
ITER: 15 CCSD CORR. ENERGY: -0.7349726073 CONV.: -6.7179E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.7349726380 CONV.: -2.8093E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.7349726573 CONV.: -1.0142E-07
|
|
ITER: 18 CCSD CORR. ENERGY: -0.7349726572 CONV.: -7.0109E-08
|
|
ITER: 19 CCSD CORR. ENERGY: -0.7349726589 CONV.: -7.0109E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.7074503598
|
|
CCSD CORRELATION ENERGY: -0.7349726589
|
|
|
|
T1 DIAGNOSTIC = 0.01344521
|
|
NORM OF THE T1 VECTOR= 0.06855739
|
|
NORM OF THE T2 VECTOR= 0.47006635
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS -0.031112 FOR I= 12 -> A= 19
|
|
T1 AMPLITUDE IS -0.031078 FOR I= 17 -> A= 19
|
|
T1 AMPLITUDE IS 0.023379 FOR I= 18 -> A= 34
|
|
T1 AMPLITUDE IS -0.013899 FOR I= 18 -> A= 23
|
|
T1 AMPLITUDE IS 0.013389 FOR I= 18 -> A= 51
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.086770 FOR I,J= 18 18 -> A,B= 19 19
|
|
T2 AMPLITUDE IS -0.053077 FOR I,J= 18 18 -> A,B= 23 23
|
|
T2 AMPLITUDE IS 0.052113 FOR I,J= 17 18 -> A,B= 19 23
|
|
T2 AMPLITUDE IS -0.050141 FOR I,J= 17 17 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.048187 FOR I,J= 17 17 -> A,B= 19 19
|
|
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 = 31.46 TOTAL CPU TIME = 38.0 ( 0.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.40%
|
|
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 7510968 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 6102504 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 10954728 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6260688 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6418872 WORDS.
|
|
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 6259752 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 6417936 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 7510032 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 2126376 WORDS.
|
|
MEMORY USAGE BY RANK1: 3001536 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2HPT2: 7884864 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2PPT2: 7008768 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2HHT3: 4469041 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY T2WWT3: 8854696 NEEDED, 39999915 AVAILABLE
|
|
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.11389248 WORDS
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -228.6433125825
|
|
MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598
|
|
CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589
|
|
CCSD[T] ENERGY: -229.4086105533 CORR.E= -0.7652979707
|
|
CCSD(T) ENERGY: -229.4073470629 CORR.E= -0.7640344803
|
|
R-CCSD[T] ENERGY: -229.4019528090 CORR.E= -0.7586402265
|
|
R-CCSD(T) ENERGY: -229.4009408311 CORR.E= -0.7576282485
|
|
CR-CCSD[T] ENERGY: -229.3995940322 CORR.E= -0.7562814496
|
|
CR-CCSD(T) ENERGY: -229.3986918231 CORR.E= -0.7553792406
|
|
|
|
R-CCSD[T] DENOMINATOR 1.2813024266
|
|
R-CCSD(T) DENOMINATOR 1.2827660575
|
|
|
|
CCSD(TQ),B ENERGY: -229.4077927640 CORR.E= -0.7644801815
|
|
R1-CCSD(TQ),A ENERGY: -229.4007307328 CORR.E= -0.7574181502
|
|
R1-CCSD(TQ),B ENERGY: -229.4007277896 CORR.E= -0.7574152071
|
|
R2-CCSD(TQ),A ENERGY: -229.4012711927 CORR.E= -0.7579586102
|
|
R2-CCSD(TQ),B ENERGY: -229.4011607715 CORR.E= -0.7578481889
|
|
CR-CCSD(TQ),A ENERGY: -229.4013521348 CORR.E= -0.7580395522
|
|
CR-CCSD(TQ),B ENERGY: -229.4012648895 CORR.E= -0.7579523069
|
|
|
|
CCSD(TQ),A DENOMINATOR 1.3126856487
|
|
CCSD(TQ),B DENOMINATOR 1.3148026852
|
|
|
|
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
|
|
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -229.4012648895
|
|
|
|
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
|
|
STEP CPU TIME = 526.24 TOTAL CPU TIME = 564.2 ( 9.4 MIN)
|
|
TOTAL WALL CLOCK TIME= 565.7 SECONDS, CPU UTILIZATION IS 99.74%
|
|
36927317 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:04:53 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 535.869 + 28.399 = 564.268
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-7.local were:
|
|
-rw-rw-r-- 1 scemama scemama 140266 Jul 26 15:55 /state/partition1/1174822/furan.dat
|
|
-rw-rw-r-- 1 scemama scemama 995 Jul 26 15:55 /state/partition1/1174822/furan.F05
|
|
-rw-rw-r-- 1 scemama scemama 63185616 Jul 26 15:55 /state/partition1/1174822/furan.F08
|
|
-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 15:55 /state/partition1/1174822/furan.F09
|
|
-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:04 /state/partition1/1174822/furan.F10
|
|
-rw-rw-r-- 1 scemama scemama 459680 Jul 26 16:01 /state/partition1/1174822/furan.F41
|
|
-rw-rw-r-- 1 scemama scemama 41472 Jul 26 16:01 /state/partition1/1174822/furan.F42
|
|
-rw-rw-r-- 1 scemama scemama 2368963584 Jul 26 16:04 /state/partition1/1174822/furan.F43
|
|
-rw-rw-r-- 1 scemama scemama 113836800 Jul 26 16:01 /state/partition1/1174822/furan.F61
|
|
-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 15:56 /state/partition1/1174822/furan.F70
|
|
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 15:56 /state/partition1/1174822/furan.F71
|
|
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 15:55 /state/partition1/1174822/furan.F72
|
|
-rw-rw-r-- 1 scemama scemama 29952 Jul 26 15:56 /state/partition1/1174822/furan.F73
|
|
-rw-rw-r-- 1 scemama scemama 49061376 Jul 26 15:56 /state/partition1/1174822/furan.F74
|
|
-rw-rw-r-- 1 scemama scemama 2639609856 Jul 26 15:56 /state/partition1/1174822/furan.F75
|
|
-rw-rw-r-- 1 scemama scemama 5061888 Jul 26 15:56 /state/partition1/1174822/furan.F76
|
|
-rw-rw-r-- 1 scemama scemama 155271168 Jul 26 15:56 /state/partition1/1174822/furan.F77
|
|
-rw-rw-r-- 1 scemama scemama 56070144 Jul 26 16:01 /state/partition1/1174822/furan.F79
|
|
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 15:56 /state/partition1/1174822/furan.F85
|
|
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:01 /state/partition1/1174822/furan.F86
|