4919 lines
311 KiB
Plaintext
4919 lines
311 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-5.local
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under operating system Linux at Mon Jul 26 16:34:34 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-5
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Available scratch disk space (Kbyte units) at beginning of the job is
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Filesystem 1K-blocks Used Available Use% Mounted on
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/dev/sda5 261896396 61468 248508288 1% /state/partition1
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GAMESS temporary binary files will be written to /state/partition1/1174834
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GAMESS supplementary output files will be written to /state/partition1/1174834
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Copying input file furan.inp to your run's scratch directory...
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reading your own /home/scemama/.gmsrc
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Distributed Data Interface kickoff program.
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Initiating 1 compute processes on 1 nodes to run the following command:
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/share/apps/common/gamess/gms14/gamess.00.x furan
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 16:34:35 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 1.09204092 -0.31777753
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INPUT CARD>C 6.0 0.00000000 -1.09204092 -0.31777753
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INPUT CARD>C 6.0 0.00000000 0.71623383 0.98604985
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INPUT CARD>C 6.0 0.00000000 -0.71623383 0.98604985
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INPUT CARD>O 8.0 0.00000000 0.00000000 -1.13214994
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INPUT CARD>H 1.0 0.00000000 2.04440888 -0.81369302
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INPUT CARD>H 1.0 0.00000000 -2.04440888 -0.81369302
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INPUT CARD>H 1.0 0.00000000 1.37146217 1.83713421
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INPUT CARD>H 1.0 0.00000000 -1.37146217 1.83713421
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INPUT CARD> $END
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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 2.0636581062 -0.6005124568
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C 6.0 0.0000000000 -2.0636581062 -0.6005124568
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C 6.0 0.0000000000 1.3534856818 1.8633640267
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C 6.0 0.0000000000 -1.3534856818 1.8633640267
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O 8.0 0.0000000000 0.0000000000 -2.1394531636
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H 1.0 0.0000000000 3.8633725901 -1.5376568459
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H 1.0 0.0000000000 -3.8633725901 -1.5376568459
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H 1.0 0.0000000000 2.5916877038 3.4716802596
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H 1.0 0.0000000000 -2.5916877038 3.4716802596
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 O
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1 C 0.0000000 2.1840818 * 1.3569071 * 2.2293101 * 1.3622613 *
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2 C 2.1840818 * 0.0000000 2.2293101 * 1.3569071 * 1.3622613 *
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3 C 1.3569071 * 2.2293101 * 0.0000000 1.4324677 * 2.2360146 *
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4 C 2.2293101 * 1.3569071 * 1.4324677 * 0.0000000 2.2360146 *
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5 O 1.3622613 * 1.3622613 * 2.2360146 * 2.2360146 * 0.0000000
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6 H 1.0737490 * 3.1754133 2.2367663 * 3.2954852 2.0690632 *
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7 H 3.1754133 1.0737490 * 3.2954852 2.2367663 * 2.0690632 *
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8 H 2.1729521 * 3.2729944 1.0740897 * 2.2545109 * 3.2707120
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9 H 3.2729944 2.1729521 * 2.2545109 * 1.0740897 * 3.2707120
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6 H 7 H 8 H 9 H
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1 C 1.0737490 * 3.1754133 2.1729521 * 3.2729944
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2 C 3.1754133 1.0737490 * 3.2729944 2.1729521 *
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3 C 2.2367663 * 3.2954852 1.0740897 * 2.2545109 *
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4 C 3.2954852 2.2367663 * 2.2545109 * 1.0740897 *
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5 O 2.0690632 * 2.0690632 * 3.2707120 3.2707120
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6 H 0.0000000 4.0888178 2.7349117 * 4.3237784
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7 H 4.0888178 0.0000000 4.3237784 2.7349117 *
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8 H 2.7349117 * 4.3237784 0.0000000 2.7429243 *
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9 H 4.3237784 2.7349117 * 2.7429243 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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14 S 56 64.7100000 -0.046826727010
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14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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19 S 69 228.0000000 0.027060721042
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19 S 70 64.7100000 0.101656846141
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19 S 71 21.0600000 0.274574823617
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19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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20 S 76 1000.0000000 -0.002318035474
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20 S 77 228.0000000 -0.011499786039
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20 S 78 64.7100000 -0.046826727010
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20 S 79 21.0600000 -0.128466168750
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20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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O
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25 S 89 11720.0000000 0.000709645947
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25 S 90 1759.0000000 0.005467272292
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25 S 91 400.8000000 0.027823118610
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25 S 92 113.7000000 0.104747739711
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25 S 93 37.0300000 0.282920846357
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25 S 94 13.2700000 0.448495238698
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25 S 95 5.0250000 0.270816885213
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25 S 96 1.0130000 0.015450291607
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26 S 97 11720.0000000 -0.000314443412
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26 S 98 1759.0000000 -0.002482137681
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26 S 99 400.8000000 -0.012316355382
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26 S 100 113.7000000 -0.050538917344
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26 S 101 37.0300000 -0.139384903316
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26 S 102 13.2700000 -0.325077494818
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26 S 103 5.0250000 -0.229848307588
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26 S 104 1.0130000 1.095379346788
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27 S 105 0.3023000 1.000000000000
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28 P 106 17.7000000 0.062679166282
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28 P 107 3.8540000 0.333536565879
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28 P 108 1.0460000 0.741239641640
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29 P 109 0.2753000 1.000000000000
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30 D 110 1.1850000 1.000000000000
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H
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31 S 111 13.0100000 0.033498726390
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31 S 112 1.9620000 0.234800801174
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31 S 113 0.4446000 0.813682957883
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32 S 114 0.1220000 1.000000000000
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33 P 115 0.7270000 1.000000000000
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H
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34 S 116 13.0100000 0.033498726390
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34 S 117 1.9620000 0.234800801174
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34 S 118 0.4446000 0.813682957883
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35 S 119 0.1220000 1.000000000000
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36 P 120 0.7270000 1.000000000000
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H
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37 S 121 13.0100000 0.033498726390
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37 S 122 1.9620000 0.234800801174
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37 S 123 0.4446000 0.813682957883
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38 S 124 0.1220000 1.000000000000
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39 P 125 0.7270000 1.000000000000
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H
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40 S 126 13.0100000 0.033498726390
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40 S 127 1.9620000 0.234800801174
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40 S 128 0.4446000 0.813682957883
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41 S 129 0.1220000 1.000000000000
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42 P 130 0.7270000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 42
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 95
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NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
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THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
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NUMBER OF ELECTRONS = 36
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 18
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TOTAL NUMBER OF ATOMS = 9
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THE NUCLEAR REPULSION ENERGY IS 161.1082415055
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$CONTRL OPTIONS
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---------------
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SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 95 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 90
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 90
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 20.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 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= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 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
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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
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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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
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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
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48 C 4 S -0.013406 0.000000 0.000000 0.000000 -0.843191
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49 C 4 X 0.000000 -0.319123 0.226508 -0.175406 0.000000
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50 C 4 Y 0.276885 0.000000 0.000000 0.000000 0.071532
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51 C 4 Z 0.159547 0.000000 0.000000 0.000000 -0.116225
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52 C 4 X 0.000000 -0.234143 0.197836 -0.343212 0.000000
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53 C 4 Y 0.134206 0.000000 0.000000 0.000000 0.271517
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54 C 4 Z 0.056393 0.000000 0.000000 0.000000 -0.377551
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55 C 4 XX -0.000431 0.000000 0.000000 0.000000 0.003409
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56 C 4 YY 0.017373 0.000000 0.000000 0.000000 -0.002853
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57 C 4 ZZ -0.016943 0.000000 0.000000 0.000000 -0.000556
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58 C 4 XY 0.000000 -0.016552 -0.019806 -0.024765 0.000000
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59 C 4 XZ 0.000000 0.014504 -0.025035 -0.026872 0.000000
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60 C 4 YZ 0.002888 0.000000 0.000000 0.000000 -0.003185
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61 O 5 S -0.002721 0.000000 0.000000 0.000000 -0.001290
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62 O 5 S -0.086590 0.000000 0.000000 0.000000 -0.011959
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63 O 5 S -0.127351 0.000000 0.000000 0.000000 -0.016841
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64 O 5 X 0.000000 0.336400 0.000000 -0.279165 0.000000
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65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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66 O 5 Z 0.282303 0.000000 0.000000 0.000000 -0.027280
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67 O 5 X 0.000000 0.287894 0.000000 -0.395556 0.000000
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68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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69 O 5 Z 0.218424 0.000000 0.000000 0.000000 -0.087512
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70 O 5 XX -0.008468 0.000000 0.000000 0.000000 0.001843
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71 O 5 YY 0.007040 0.000000 0.000000 0.000000 -0.007297
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72 O 5 ZZ 0.001428 0.000000 0.000000 0.000000 0.005454
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73 O 5 XY 0.000000 0.000000 -0.017755 0.000000 0.000000
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74 O 5 XZ 0.000000 0.005846 0.000000 0.003804 0.000000
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75 O 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 H 6 S 0.155241 0.000000 0.000000 0.000000 0.012921
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77 H 6 S 0.050367 0.000000 0.000000 0.000000 1.001549
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78 H 6 X 0.000000 -0.005297 -0.013688 0.021334 0.000000
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79 H 6 Y -0.009943 0.000000 0.000000 0.000000 -0.011267
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80 H 6 Z -0.001824 0.000000 0.000000 0.000000 0.003331
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81 H 7 S 0.155241 0.000000 0.000000 0.000000 0.012921
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82 H 7 S 0.050367 0.000000 0.000000 0.000000 1.001549
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83 H 7 X 0.000000 -0.005297 0.013688 0.021334 0.000000
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84 H 7 Y 0.009943 0.000000 0.000000 0.000000 0.011267
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85 H 7 Z -0.001824 0.000000 0.000000 0.000000 0.003331
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86 H 8 S -0.041692 0.000000 0.000000 0.000000 0.016660
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87 H 8 S -0.011477 0.000000 0.000000 0.000000 1.124846
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88 H 8 X 0.000000 -0.012608 -0.008668 -0.011456 0.000000
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89 H 8 Y -0.004807 0.000000 0.000000 0.000000 -0.007388
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90 H 8 Z 0.007123 0.000000 0.000000 0.000000 -0.011997
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91 H 9 S -0.041692 0.000000 0.000000 0.000000 0.016660
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92 H 9 S -0.011477 0.000000 0.000000 0.000000 1.124846
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93 H 9 X 0.000000 -0.012608 0.008668 -0.011456 0.000000
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94 H 9 Y 0.004807 0.000000 0.000000 0.000000 0.007388
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95 H 9 Z 0.007123 0.000000 0.000000 0.000000 -0.011997
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|
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21 22 23 24 25
|
|
0.2260 0.2331 0.2347 0.2409 0.3380
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A A A A A
|
|
1 C 1 S -0.009080 0.022461 0.000000 -0.013955 0.003370
|
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2 C 1 S 0.070411 -0.071901 0.000000 -0.076991 -0.046377
|
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3 C 1 S 0.786520 -0.741198 0.000000 0.649186 0.188070
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4 C 1 X 0.000000 0.000000 -0.218691 0.000000 0.000000
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5 C 1 Y 0.145233 -0.064679 0.000000 -0.026021 0.151249
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6 C 1 Z -0.072768 0.054838 0.000000 0.006120 0.144658
|
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7 C 1 X 0.000000 0.000000 -0.536136 0.000000 0.000000
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|
8 C 1 Y 0.995582 -0.681739 0.000000 -0.924375 0.564600
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9 C 1 Z -0.529091 0.396246 0.000000 0.383654 1.016140
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10 C 1 XX 0.000645 -0.001467 0.000000 -0.019399 -0.013660
|
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11 C 1 YY 0.007620 0.001776 0.000000 -0.001021 0.012157
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12 C 1 ZZ -0.008265 -0.000309 0.000000 0.020420 0.001503
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13 C 1 XY 0.000000 0.000000 0.001401 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.035477 0.000000 0.000000
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15 C 1 YZ -0.009636 0.017149 0.000000 -0.004926 -0.004724
|
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16 C 2 S 0.009080 0.022461 0.000000 0.013955 0.003370
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17 C 2 S -0.070411 -0.071901 0.000000 0.076991 -0.046377
|
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18 C 2 S -0.786520 -0.741198 0.000000 -0.649186 0.188070
|
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19 C 2 X 0.000000 0.000000 0.218691 0.000000 0.000000
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20 C 2 Y 0.145233 0.064679 0.000000 -0.026021 -0.151249
|
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21 C 2 Z 0.072768 0.054838 0.000000 -0.006120 0.144658
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22 C 2 X 0.000000 0.000000 0.536136 0.000000 0.000000
|
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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
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27 C 2 ZZ 0.008265 -0.000309 0.000000 -0.020420 0.001503
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28 C 2 XY 0.000000 0.000000 0.001401 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.035477 0.000000 0.000000
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30 C 2 YZ -0.009636 -0.017149 0.000000 -0.004926 0.004724
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31 C 3 S -0.019484 -0.010279 0.000000 0.006723 0.022432
|
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32 C 3 S -0.013845 0.055991 0.000000 0.143038 0.024513
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|
33 C 3 S 0.936728 0.614017 0.000000 -0.338473 -0.930637
|
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34 C 3 X 0.000000 0.000000 0.316366 0.000000 0.000000
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|
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
|
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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
|
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42 C 3 ZZ 0.001272 -0.002024 0.000000 -0.002784 -0.024575
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43 C 3 XY 0.000000 0.000000 0.016748 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.008864 0.000000 0.000000
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45 C 3 YZ 0.007577 0.009032 0.000000 0.010089 -0.029044
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46 C 4 S 0.019484 -0.010279 0.000000 -0.006723 0.022432
|
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47 C 4 S 0.013845 0.055991 0.000000 -0.143038 0.024513
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48 C 4 S -0.936728 0.614017 0.000000 0.338473 -0.930637
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49 C 4 X 0.000000 0.000000 -0.316366 0.000000 0.000000
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50 C 4 Y 0.032664 -0.068463 0.000000 0.042343 0.083395
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51 C 4 Z -0.071340 0.067603 0.000000 -0.089249 0.044620
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52 C 4 X 0.000000 0.000000 -0.810515 0.000000 0.000000
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53 C 4 Y -0.116078 -0.528527 0.000000 1.044999 0.405647
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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
|
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56 C 4 YY -0.008465 0.005535 0.000000 0.015790 0.019834
|
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57 C 4 ZZ -0.001272 -0.002024 0.000000 0.002784 -0.024575
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58 C 4 XY 0.000000 0.000000 0.016748 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.008864 0.000000 0.000000
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60 C 4 YZ 0.007577 -0.009032 0.000000 0.010089 0.029044
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61 O 5 S 0.000000 0.008193 0.000000 0.000000 -0.050974
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62 O 5 S 0.000000 0.054443 0.000000 0.000000 0.129444
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63 O 5 S 0.000000 -0.009659 0.000000 0.000000 1.447205
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64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 O 5 Y -0.033676 0.000000 0.000000 0.014074 0.000000
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66 O 5 Z 0.000000 0.085540 0.000000 0.000000 0.108583
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67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 O 5 Y -0.070691 0.000000 0.000000 -0.133288 0.000000
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69 O 5 Z 0.000000 0.025295 0.000000 0.000000 0.280776
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70 O 5 XX 0.000000 0.002156 0.000000 0.000000 -0.002867
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71 O 5 YY 0.000000 -0.007569 0.000000 0.000000 -0.004743
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72 O 5 ZZ 0.000000 0.005413 0.000000 0.000000 0.007610
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73 O 5 XY 0.000000 0.000000 -0.019366 0.000000 0.000000
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74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 O 5 YZ 0.001147 0.000000 0.000000 -0.008268 0.000000
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76 H 6 S 0.003526 0.026587 0.000000 0.034475 0.042627
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77 H 6 S -1.748493 1.370294 0.000000 0.857836 -0.016785
|
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78 H 6 X 0.000000 0.000000 -0.016845 0.000000 0.000000
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79 H 6 Y 0.018918 -0.012705 0.000000 0.002844 0.016974
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80 H 6 Z -0.009350 0.008522 0.000000 -0.002431 0.018351
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81 H 7 S -0.003526 0.026587 0.000000 -0.034475 0.042627
|
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82 H 7 S 1.748493 1.370294 0.000000 -0.857836 -0.016785
|
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83 H 7 X 0.000000 0.000000 0.016845 0.000000 0.000000
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84 H 7 Y 0.018918 0.012705 0.000000 0.002844 -0.016974
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85 H 7 Z 0.009350 0.008522 0.000000 0.002431 0.018351
|
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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
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|
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
|
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91 H 9 S -0.012955 -0.002338 0.000000 0.025680 -0.123226
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|
92 H 9 S 0.524234 -1.223859 0.000000 2.014600 0.209216
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|
93 H 9 X 0.000000 0.000000 -0.022201 0.000000 0.000000
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94 H 9 Y 0.010172 -0.012709 0.000000 0.003643 0.008418
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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
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|
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
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|
12 C 1 ZZ 0.008813 0.023585 0.003033 -0.018356 0.024516
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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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
|
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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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
|
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.015050 -0.034072 0.022168 -0.115167 -0.025332
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46 C 4 S -0.043797 0.024976 -0.055027 -0.114993 0.051356
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47 C 4 S 0.021174 -0.069314 -0.040879 -0.223752 -0.104151
|
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48 C 4 S 1.963196 -2.029118 2.680055 0.474548 -4.346147
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.169056 -0.107504 -0.143675 0.080242 -0.018084
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51 C 4 Z -0.012537 0.052558 -0.131399 0.205860 0.073447
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 1.699010 0.366503 -1.010718 -0.314502 -2.869408
|
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54 C 4 Z -0.188782 1.753067 -2.810632 -0.425558 1.593245
|
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55 C 4 XX -0.022296 0.049447 -0.038273 0.084347 0.031287
|
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56 C 4 YY 0.000635 -0.030106 0.009463 -0.010808 -0.039949
|
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57 C 4 ZZ 0.021660 -0.019341 0.028810 -0.073539 0.008662
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.015050 0.034072 0.022168 0.115167 -0.025332
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61 O 5 S 0.000000 0.047749 0.000000 0.018772 0.000000
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62 O 5 S 0.000000 0.017413 0.000000 -0.020882 0.000000
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63 O 5 S 0.000000 -0.900676 0.000000 -0.463601 0.000000
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64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 O 5 Y 0.263319 0.000000 0.047648 0.000000 0.337744
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66 O 5 Z 0.000000 -0.060312 0.000000 0.096440 0.000000
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67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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68 O 5 Y 0.602219 0.000000 0.505726 0.000000 1.006077
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69 O 5 Z 0.000000 -0.516284 0.000000 -0.159089 0.000000
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70 O 5 XX 0.000000 0.018908 0.000000 0.019291 0.000000
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71 O 5 YY 0.000000 -0.015484 0.000000 0.004128 0.000000
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72 O 5 ZZ 0.000000 -0.003424 0.000000 -0.023419 0.000000
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73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 O 5 YZ -0.002119 0.000000 0.047063 0.000000 -0.012606
|
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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
|
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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
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36 37 38 39 40
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0.7623 0.7651 0.7917 0.8439 0.8844
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A A A A A
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7 C 1 X 0.747102 0.000000 0.000000 -0.832250 0.000000
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8 C 1 Y 0.000000 0.144152 0.588759 0.000000 1.172291
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41 42 43 44 45
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0.9188 0.9548 0.9634 1.0592 1.0743
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32 C 3 S -0.036558 -0.465357 -0.031655 -0.526748 0.000000
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.219102
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.122132
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38 C 3 Y 0.600884 0.784198 -2.395753 -1.706720 0.000000
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39 C 3 Z 1.593497 0.864924 -2.521381 2.586427 0.000000
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40 C 3 XX 0.060702 -0.040851 -0.134133 0.054535 0.000000
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41 C 3 YY 0.074652 0.010322 0.112574 0.185975 0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.221757
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60 C 4 YZ -0.143300 -0.101866 -0.009611 0.046036 0.000000
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61 O 5 S 0.061809 -0.019773 0.000000 0.000000 0.000000
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66 O 5 Z 0.202950 0.082770 0.000000 0.000000 0.000000
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67 O 5 X 0.000000 0.000000 0.000000 0.000000 -0.029896
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46 47 48 49 50
|
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1.1352 1.1905 1.1909 1.2129 1.2581
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A A A A A
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4 C 1 X 0.000000 0.000000 0.000000 0.132931 0.000000
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5 C 1 Y -0.048659 -0.121708 -0.061014 0.000000 -0.209147
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6 C 1 Z -0.050158 -0.137165 -0.236097 0.000000 0.195140
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7 C 1 X 0.000000 0.000000 0.000000 -0.149036 0.000000
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8 C 1 Y 0.134876 2.740182 -2.199633 0.000000 -0.032652
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9 C 1 Z 1.080464 0.157118 1.571173 0.000000 -0.340635
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10 C 1 XX -0.044156 0.027729 -0.208130 0.000000 -0.101587
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11 C 1 YY -0.108079 -0.184454 0.219138 0.000000 0.095453
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32 C 3 S 0.879835 0.529168 0.470598 0.000000 -0.239984
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33 C 3 S -3.380182 0.557138 -1.867087 0.000000 -0.562385
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34 C 3 X 0.000000 0.000000 0.000000 -0.027985 0.000000
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35 C 3 Y 0.106511 0.022410 -0.140505 0.000000 0.098575
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36 C 3 Z -0.042752 -0.225225 0.054693 0.000000 0.017323
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37 C 3 X 0.000000 0.000000 0.000000 0.051080 0.000000
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38 C 3 Y -0.844167 -1.441926 1.091530 0.000000 1.607295
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39 C 3 Z 0.960744 0.101816 1.750327 0.000000 2.267353
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40 C 3 XX 0.002766 -0.070682 -0.085997 0.000000 -0.030750
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41 C 3 YY 0.168422 0.008807 0.178776 0.000000 0.008998
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42 C 3 ZZ -0.171188 0.061875 -0.092779 0.000000 0.021752
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43 C 3 XY 0.000000 0.000000 0.000000 -0.384724 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.207100 0.000000
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45 C 3 YZ 0.074329 0.037707 -0.094751 0.000000 -0.223279
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46 C 4 S 0.404645 -0.226881 0.222883 0.000000 0.079726
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47 C 4 S 0.879835 -0.529168 0.470598 0.000000 0.239984
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48 C 4 S -3.380182 -0.557138 -1.867087 0.000000 0.562385
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49 C 4 X 0.000000 0.000000 0.000000 -0.027985 0.000000
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50 C 4 Y -0.106511 0.022410 0.140505 0.000000 0.098575
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51 C 4 Z -0.042752 0.225225 0.054693 0.000000 -0.017323
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52 C 4 X 0.000000 0.000000 0.000000 0.051080 0.000000
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53 C 4 Y 0.844167 -1.441926 -1.091530 0.000000 1.607295
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54 C 4 Z 0.960744 -0.101816 1.750327 0.000000 -2.267353
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55 C 4 XX 0.002766 0.070682 -0.085997 0.000000 0.030750
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56 C 4 YY 0.168422 -0.008807 0.178776 0.000000 -0.008998
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57 C 4 ZZ -0.171188 -0.061875 -0.092779 0.000000 -0.021752
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58 C 4 XY 0.000000 0.000000 0.000000 0.384724 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.207100 0.000000
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60 C 4 YZ -0.074329 0.037707 0.094751 0.000000 -0.223279
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61 O 5 S 0.018929 0.000000 -0.030595 0.000000 0.000000
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62 O 5 S 0.043478 0.000000 -0.195787 0.000000 0.000000
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63 O 5 S -0.345236 0.000000 -1.051397 0.000000 0.000000
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64 O 5 X 0.000000 0.000000 0.000000 -0.356820 0.000000
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65 O 5 Y 0.000000 -0.398000 0.000000 0.000000 -0.192343
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66 O 5 Z 0.028431 0.000000 0.079931 0.000000 0.000000
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67 O 5 X 0.000000 0.000000 0.000000 0.327568 0.000000
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68 O 5 Y 0.000000 1.126760 0.000000 0.000000 -0.073804
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69 O 5 Z -0.061177 0.000000 -0.958310 0.000000 0.000000
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70 O 5 XX 0.043499 0.000000 0.004511 0.000000 0.000000
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76 H 6 S -0.232266 -0.712720 0.451935 0.000000 -0.043178
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77 H 6 S -0.422911 -0.737432 0.949981 0.000000 -0.040644
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81 H 7 S -0.232266 0.712720 0.451935 0.000000 0.043178
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82 H 7 S -0.422911 0.737432 0.949981 0.000000 0.040644
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84 H 7 Y -0.102678 -0.110838 -0.080792 0.000000 -0.017584
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85 H 7 Z -0.016731 -0.015638 -0.032863 0.000000 0.062385
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86 H 8 S 0.181805 0.170626 -0.528910 0.000000 -0.817218
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87 H 8 S 0.344969 0.263813 -0.517386 0.000000 -0.988349
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89 H 8 Y -0.078858 -0.026939 -0.028057 0.000000 -0.136532
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90 H 8 Z -0.076595 0.030532 -0.135460 0.000000 -0.053413
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91 H 9 S 0.181805 -0.170626 -0.528910 0.000000 0.817218
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92 H 9 S 0.344969 -0.263813 -0.517386 0.000000 0.988349
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94 H 9 Y 0.078858 -0.026939 0.028057 0.000000 -0.136532
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95 H 9 Z -0.076595 -0.030532 -0.135460 0.000000 0.053413
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|
|
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51 52 53 54 55
|
|
1.2922 1.2994 1.3116 1.3650 1.5283
|
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A A A A A
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1 C 1 S 0.000000 -0.090919 0.000000 0.000000 0.000000
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4 C 1 X -0.139768 0.000000 0.012243 0.070076 -0.073499
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5 C 1 Y 0.000000 0.189959 0.000000 0.000000 0.000000
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6 C 1 Z 0.000000 0.242596 0.000000 0.000000 0.000000
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7 C 1 X 0.162085 0.000000 -0.200887 -0.260432 -0.521504
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10 C 1 XX 0.000000 0.227188 0.000000 0.000000 0.000000
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11 C 1 YY 0.000000 -0.292636 0.000000 0.000000 0.000000
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12 C 1 ZZ 0.000000 0.065448 0.000000 0.000000 0.000000
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13 C 1 XY -0.046312 0.000000 -0.061939 0.508777 0.521975
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14 C 1 XZ 0.386023 0.000000 0.032449 0.247605 0.203568
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15 C 1 YZ 0.000000 -0.116011 0.000000 0.000000 0.000000
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16 C 2 S 0.000000 -0.090919 0.000000 0.000000 0.000000
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19 C 2 X 0.139768 0.000000 0.012243 -0.070076 -0.073499
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28 C 2 XY -0.046312 0.000000 0.061939 0.508777 -0.521975
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29 C 2 XZ -0.386023 0.000000 0.032449 -0.247605 0.203568
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30 C 2 YZ 0.000000 0.116011 0.000000 0.000000 0.000000
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31 C 3 S 0.000000 -0.002969 0.000000 0.000000 0.000000
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32 C 3 S 0.000000 -0.027436 0.000000 0.000000 0.000000
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33 C 3 S 0.000000 0.729295 0.000000 0.000000 0.000000
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34 C 3 X -0.169175 0.000000 0.049627 -0.022622 -0.041392
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35 C 3 Y 0.000000 -0.193649 0.000000 0.000000 0.000000
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36 C 3 Z 0.000000 0.000975 0.000000 0.000000 0.000000
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37 C 3 X 0.120153 0.000000 -0.024404 -0.025482 0.299325
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38 C 3 Y 0.000000 0.922189 0.000000 0.000000 0.000000
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39 C 3 Z 0.000000 0.430684 0.000000 0.000000 0.000000
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40 C 3 XX 0.000000 0.000955 0.000000 0.000000 0.000000
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41 C 3 YY 0.000000 0.025175 0.000000 0.000000 0.000000
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42 C 3 ZZ 0.000000 -0.026130 0.000000 0.000000 0.000000
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43 C 3 XY -0.000889 0.000000 0.189681 0.116309 0.001534
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44 C 3 XZ -0.289161 0.000000 0.078616 -0.012093 -0.243217
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45 C 3 YZ 0.000000 -0.112158 0.000000 0.000000 0.000000
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46 C 4 S 0.000000 -0.002969 0.000000 0.000000 0.000000
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47 C 4 S 0.000000 -0.027436 0.000000 0.000000 0.000000
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48 C 4 S 0.000000 0.729295 0.000000 0.000000 0.000000
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49 C 4 X 0.169175 0.000000 0.049627 0.022622 -0.041392
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50 C 4 Y 0.000000 0.193649 0.000000 0.000000 0.000000
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51 C 4 Z 0.000000 0.000975 0.000000 0.000000 0.000000
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52 C 4 X -0.120153 0.000000 -0.024404 0.025482 0.299325
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53 C 4 Y 0.000000 -0.922189 0.000000 0.000000 0.000000
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54 C 4 Z 0.000000 0.430684 0.000000 0.000000 0.000000
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60 C 4 YZ 0.000000 0.112158 0.000000 0.000000 0.000000
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61 O 5 S 0.000000 0.048877 0.000000 0.000000 0.000000
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63 O 5 S 0.000000 0.032547 0.000000 0.000000 0.000000
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64 O 5 X 0.000000 0.000000 -0.814297 0.000000 -0.324291
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65 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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66 O 5 Z 0.000000 -0.557106 0.000000 0.000000 0.000000
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67 O 5 X 0.000000 0.000000 1.021688 0.000000 1.086106
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68 O 5 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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69 O 5 Z 0.000000 1.321841 0.000000 0.000000 0.000000
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88 H 8 X -0.245152 0.000000 0.178044 -0.017280 -0.254323
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89 H 8 Y 0.000000 0.046054 0.000000 0.000000 0.000000
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90 H 8 Z 0.000000 -0.027048 0.000000 0.000000 0.000000
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91 H 9 S 0.000000 -0.240978 0.000000 0.000000 0.000000
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|
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56 57 58 59 60
|
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1.5440 1.5692 1.5970 1.7377 1.7438
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A A A A A
|
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1 C 1 S -0.053480 0.418803 0.185727 -0.103051 0.015460
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2 C 1 S -0.106226 0.820796 0.352977 -0.241952 0.033705
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3 C 1 S -0.655066 -8.432196 -1.447562 0.141105 0.850417
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.251289 -0.045729 -0.235411 0.097863 -0.021251
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6 C 1 Z 0.088135 -0.049709 -0.312740 -0.107019 0.011856
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.687200 4.058721 1.400173 -0.393517 -0.486563
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9 C 1 Z -0.925443 -2.255735 -2.464349 0.640548 -0.473179
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10 C 1 XX -0.150030 0.197792 -0.229265 -0.028175 -0.029479
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11 C 1 YY 0.295962 -0.036484 0.205891 -0.079216 0.267459
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18 C 2 S -0.655066 8.432196 1.447562 0.141105 -0.850417
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y -0.251289 -0.045729 -0.235411 -0.097863 -0.021251
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21 C 2 Z 0.088135 0.049709 0.312740 -0.107019 -0.011856
|
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y -0.687200 4.058721 1.400173 0.393517 -0.486563
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66 67 68 69 70
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83 H 7 X 0.000000 0.000000 0.612834 0.000000 0.127932
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84 H 7 Y -0.225830 -0.260407 0.000000 -0.092265 0.000000
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85 H 7 Z 0.169793 -0.169744 0.000000 -0.282832 0.000000
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86 H 8 S -0.215857 -0.049784 0.000000 -0.122260 0.000000
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87 H 8 S -0.099655 0.062058 0.000000 -0.117603 0.000000
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88 H 8 X 0.000000 0.000000 -0.389585 0.000000 -0.215657
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89 H 8 Y 0.350229 -0.428431 0.000000 -0.216433 0.000000
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90 H 8 Z -0.392301 0.084618 0.000000 -0.147832 0.000000
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91 H 9 S 0.215857 0.049784 0.000000 -0.122260 0.000000
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92 H 9 S 0.099655 -0.062058 0.000000 -0.117603 0.000000
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93 H 9 X 0.000000 0.000000 0.389585 0.000000 0.215657
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94 H 9 Y 0.350229 -0.428431 0.000000 0.216433 0.000000
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95 H 9 Z 0.392301 -0.084618 0.000000 -0.147832 0.000000
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71 72 73 74 75
|
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2.1641 2.1881 2.1915 2.2272 2.2978
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A A A A A
|
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1 C 1 S -0.043063 0.408594 0.000000 0.182199 0.239360
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2 C 1 S -0.126377 0.758326 0.000000 0.320545 0.408784
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3 C 1 S -1.604012 -1.870471 0.000000 -1.994169 -4.158252
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4 C 1 X 0.000000 0.000000 0.017360 0.000000 0.000000
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5 C 1 Y 0.325262 0.012668 0.000000 0.102132 0.271982
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6 C 1 Z -0.028518 -0.129444 0.000000 -0.477419 -0.440272
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7 C 1 X 0.000000 0.000000 -0.066531 0.000000 0.000000
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8 C 1 Y 0.632302 0.748993 0.000000 0.231517 1.754919
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9 C 1 Z -0.330151 -1.352235 0.000000 -1.281369 -1.607546
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10 C 1 XX 0.154680 0.537095 0.000000 0.477781 0.504834
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11 C 1 YY -0.514184 -0.339459 0.000000 0.112105 -0.089082
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12 C 1 ZZ 0.359504 -0.197636 0.000000 -0.589886 -0.415752
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13 C 1 XY 0.000000 0.000000 -0.411424 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.581843 0.000000 0.000000
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15 C 1 YZ -0.115964 0.101793 0.000000 0.374128 0.108896
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16 C 2 S -0.043063 -0.408594 0.000000 0.182199 -0.239360
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17 C 2 S -0.126377 -0.758326 0.000000 0.320545 -0.408784
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18 C 2 S -1.604012 1.870471 0.000000 -1.994169 4.158252
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19 C 2 X 0.000000 0.000000 0.017360 0.000000 0.000000
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20 C 2 Y -0.325262 0.012668 0.000000 -0.102132 0.271982
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21 C 2 Z -0.028518 0.129444 0.000000 -0.477419 0.440272
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22 C 2 X 0.000000 0.000000 -0.066531 0.000000 0.000000
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23 C 2 Y -0.632302 0.748993 0.000000 -0.231517 1.754919
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24 C 2 Z -0.330151 1.352235 0.000000 -1.281369 1.607546
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25 C 2 XX 0.154680 -0.537095 0.000000 0.477781 -0.504834
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26 C 2 YY -0.514184 0.339459 0.000000 0.112105 0.089082
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27 C 2 ZZ 0.359504 0.197636 0.000000 -0.589886 0.415752
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28 C 2 XY 0.000000 0.000000 0.411424 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.581843 0.000000 0.000000
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30 C 2 YZ 0.115964 0.101793 0.000000 -0.374128 0.108896
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31 C 3 S -0.330034 0.292530 0.000000 -0.137704 -0.239618
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32 C 3 S -0.647025 0.514583 0.000000 -0.215297 -0.365125
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33 C 3 S 1.277021 -1.910692 0.000000 2.264536 6.021781
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34 C 3 X 0.000000 0.000000 -0.050912 0.000000 0.000000
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35 C 3 Y -0.105210 0.501145 0.000000 0.221574 -0.377793
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36 C 3 Z 0.054272 -0.199683 0.000000 -0.505163 -0.580476
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37 C 3 X 0.000000 0.000000 -0.016940 0.000000 0.000000
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38 C 3 Y -0.216194 2.530574 0.000000 0.261295 -1.516291
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39 C 3 Z -0.895614 -0.327322 0.000000 -1.073113 -2.500687
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40 C 3 XX -0.338259 0.473149 0.000000 -0.491884 -0.661904
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41 C 3 YY -0.167606 -0.683083 0.000000 0.173752 0.358948
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42 C 3 ZZ 0.505865 0.209934 0.000000 0.318132 0.302956
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43 C 3 XY 0.000000 0.000000 0.119445 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.574321 0.000000 0.000000
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45 C 3 YZ 0.080794 -0.185971 0.000000 -0.021076 -0.001976
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46 C 4 S -0.330034 -0.292530 0.000000 -0.137704 0.239618
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47 C 4 S -0.647025 -0.514583 0.000000 -0.215297 0.365125
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48 C 4 S 1.277021 1.910692 0.000000 2.264536 -6.021781
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49 C 4 X 0.000000 0.000000 -0.050912 0.000000 0.000000
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50 C 4 Y 0.105210 0.501145 0.000000 -0.221574 -0.377793
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51 C 4 Z 0.054272 0.199683 0.000000 -0.505163 0.580476
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52 C 4 X 0.000000 0.000000 -0.016940 0.000000 0.000000
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53 C 4 Y 0.216194 2.530574 0.000000 -0.261295 -1.516291
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54 C 4 Z -0.895614 0.327322 0.000000 -1.073113 2.500687
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55 C 4 XX -0.338259 -0.473149 0.000000 -0.491884 0.661904
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56 C 4 YY -0.167606 0.683083 0.000000 0.173752 -0.358948
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57 C 4 ZZ 0.505865 -0.209934 0.000000 0.318132 -0.302956
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58 C 4 XY 0.000000 0.000000 -0.119445 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.574321 0.000000 0.000000
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60 C 4 YZ -0.080794 -0.185971 0.000000 0.021076 -0.001976
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61 O 5 S -0.301634 0.000000 0.000000 0.298648 0.000000
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62 O 5 S -0.594638 0.000000 0.000000 0.640218 0.000000
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63 O 5 S 1.886100 0.000000 0.000000 -1.077700 0.000000
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64 O 5 X 0.000000 0.000000 -0.104593 0.000000 0.000000
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65 O 5 Y 0.000000 0.265418 0.000000 0.000000 0.119493
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66 O 5 Z 0.307981 0.000000 0.000000 -0.014286 0.000000
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67 O 5 X 0.000000 0.000000 0.199406 0.000000 0.000000
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68 O 5 Y 0.000000 -0.389237 0.000000 0.000000 0.341149
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69 O 5 Z 0.435496 0.000000 0.000000 -0.222562 0.000000
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70 O 5 XX 0.081220 0.000000 0.000000 -0.060298 0.000000
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71 O 5 YY 0.128081 0.000000 0.000000 -0.004483 0.000000
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72 O 5 ZZ -0.209301 0.000000 0.000000 0.064781 0.000000
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73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 O 5 XZ 0.000000 0.000000 0.138935 0.000000 0.000000
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75 O 5 YZ 0.000000 0.062440 0.000000 0.000000 0.014294
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76 H 6 S 0.151153 0.069724 0.000000 0.127089 -0.051021
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77 H 6 S -0.218330 -0.546011 0.000000 -0.278979 -0.641466
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78 H 6 X 0.000000 0.000000 0.542608 0.000000 0.000000
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79 H 6 Y 0.225436 0.257514 0.000000 0.204961 0.257833
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80 H 6 Z 0.222921 0.060981 0.000000 -0.140801 -0.095957
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81 H 7 S 0.151153 -0.069724 0.000000 0.127089 0.051021
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82 H 7 S -0.218330 0.546011 0.000000 -0.278979 0.641466
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83 H 7 X 0.000000 0.000000 0.542608 0.000000 0.000000
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84 H 7 Y -0.225436 0.257514 0.000000 -0.204961 0.257833
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85 H 7 Z 0.222921 -0.060981 0.000000 -0.140801 0.095957
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86 H 8 S -0.075987 0.049768 0.000000 -0.195968 -0.017704
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87 H 8 S 0.333795 -0.472868 0.000000 0.258654 0.791416
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88 H 8 X 0.000000 0.000000 -0.402265 0.000000 0.000000
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89 H 8 Y 0.064172 -0.014080 0.000000 -0.298234 -0.270924
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90 H 8 Z -0.322826 0.216984 0.000000 0.035180 -0.261287
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91 H 9 S -0.075987 -0.049768 0.000000 -0.195968 0.017704
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92 H 9 S 0.333795 0.472868 0.000000 0.258654 -0.791416
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93 H 9 X 0.000000 0.000000 -0.402265 0.000000 0.000000
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94 H 9 Y -0.064172 -0.014080 0.000000 0.298234 -0.270924
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95 H 9 Z -0.322826 -0.216984 0.000000 0.035180 0.261287
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|
|
|
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
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2 C 1 S 0.285474 0.000000 -0.032509 -0.126078 0.112655
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3 C 1 S -2.077792 0.000000 2.369924 -3.302934 1.718841
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4 C 1 X 0.000000 0.092894 0.000000 0.000000 0.000000
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5 C 1 Y 0.351397 0.000000 0.043115 -0.321757 0.603765
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6 C 1 Z 0.114473 0.000000 -0.024605 -0.294958 -0.400419
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7 C 1 X 0.000000 0.052664 0.000000 0.000000 0.000000
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8 C 1 Y 1.456569 0.000000 -1.103147 1.174335 -0.141034
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9 C 1 Z -0.534852 0.000000 -0.036402 -1.370330 0.344338
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10 C 1 XX 0.153317 0.000000 -0.486014 0.287668 -0.285399
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11 C 1 YY -0.008422 0.000000 -0.412280 -0.361977 0.403823
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12 C 1 ZZ -0.144896 0.000000 0.898294 0.074308 -0.118425
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13 C 1 XY 0.000000 -0.484364 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.438331 0.000000 0.000000 0.000000
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15 C 1 YZ -0.107033 0.000000 0.009148 -0.270923 -0.001054
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16 C 2 S 0.154050 0.000000 0.066059 0.031924 0.022061
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17 C 2 S 0.285474 0.000000 0.032509 0.126078 0.112655
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18 C 2 S -2.077792 0.000000 -2.369924 3.302934 1.718841
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19 C 2 X 0.000000 -0.092894 0.000000 0.000000 0.000000
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20 C 2 Y -0.351397 0.000000 0.043115 -0.321757 -0.603765
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21 C 2 Z 0.114473 0.000000 0.024605 0.294958 -0.400419
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22 C 2 X 0.000000 -0.052664 0.000000 0.000000 0.000000
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23 C 2 Y -1.456569 0.000000 -1.103147 1.174335 0.141034
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24 C 2 Z -0.534852 0.000000 0.036402 1.370330 0.344338
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25 C 2 XX 0.153317 0.000000 0.486014 -0.287668 -0.285399
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26 C 2 YY -0.008422 0.000000 0.412280 0.361977 0.403823
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27 C 2 ZZ -0.144896 0.000000 -0.898294 -0.074308 -0.118425
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28 C 2 XY 0.000000 -0.484364 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 -0.438331 0.000000 0.000000 0.000000
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30 C 2 YZ 0.107033 0.000000 0.009148 -0.270923 0.001054
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31 C 3 S -0.114664 0.000000 -0.328392 -0.316833 0.375344
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32 C 3 S -0.210674 0.000000 -0.771484 -0.500961 0.790851
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33 C 3 S 1.367347 0.000000 -1.945078 6.152182 -0.892310
|
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34 C 3 X 0.000000 -0.152478 0.000000 0.000000 0.000000
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35 C 3 Y 0.300503 0.000000 -0.065374 -0.003379 -0.001758
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36 C 3 Z -0.023039 0.000000 0.172138 0.309594 0.170424
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37 C 3 X 0.000000 -0.092997 0.000000 0.000000 0.000000
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38 C 3 Y -0.442556 0.000000 0.697956 -1.597936 0.133004
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|
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
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41 C 3 YY 0.284648 0.000000 -0.509784 0.255770 -0.452500
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42 C 3 ZZ -0.201242 0.000000 0.204457 0.386758 0.380003
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43 C 3 XY 0.000000 0.494410 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.779491 0.000000 0.000000 0.000000
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45 C 3 YZ 0.053195 0.000000 0.240061 -0.447593 0.142014
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46 C 4 S -0.114664 0.000000 0.328392 0.316833 0.375344
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47 C 4 S -0.210674 0.000000 0.771484 0.500961 0.790851
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48 C 4 S 1.367347 0.000000 1.945078 -6.152182 -0.892310
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49 C 4 X 0.000000 0.152478 0.000000 0.000000 0.000000
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50 C 4 Y -0.300503 0.000000 -0.065374 -0.003379 0.001758
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51 C 4 Z -0.023039 0.000000 -0.172138 -0.309594 0.170424
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52 C 4 X 0.000000 0.092997 0.000000 0.000000 0.000000
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53 C 4 Y 0.442556 0.000000 0.697956 -1.597936 -0.133004
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54 C 4 Z -0.941001 0.000000 -0.468524 2.234493 0.697596
|
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55 C 4 XX -0.083406 0.000000 -0.305326 0.642528 0.072497
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56 C 4 YY 0.284648 0.000000 0.509784 -0.255770 -0.452500
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57 C 4 ZZ -0.201242 0.000000 -0.204457 -0.386758 0.380003
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58 C 4 XY 0.000000 0.494410 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 -0.779491 0.000000 0.000000 0.000000
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60 C 4 YZ -0.053195 0.000000 0.240061 -0.447593 -0.142014
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61 O 5 S -0.802479 0.000000 0.000000 0.000000 0.051032
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62 O 5 S -1.701897 0.000000 0.000000 0.000000 0.077222
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63 O 5 S 3.826389 0.000000 0.000000 0.000000 -0.665636
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64 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 O 5 Y 0.000000 0.000000 0.145238 0.361080 0.000000
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66 O 5 Z -0.116214 0.000000 0.000000 0.000000 -0.088111
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67 O 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 O 5 Y 0.000000 0.000000 -1.492686 -0.222601 0.000000
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69 O 5 Z 1.075431 0.000000 0.000000 0.000000 -0.203062
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70 O 5 XX 0.216719 0.000000 0.000000 0.000000 -0.135653
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71 O 5 YY -0.193927 0.000000 0.000000 0.000000 0.023264
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72 O 5 ZZ -0.022792 0.000000 0.000000 0.000000 0.112389
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73 O 5 XY 0.000000 0.022500 0.000000 0.000000 0.000000
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74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 O 5 YZ 0.000000 0.000000 -0.036011 -0.067316 0.000000
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76 H 6 S -0.248282 0.000000 -0.082857 0.195367 -0.697646
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77 H 6 S -0.455651 0.000000 0.025598 -0.242738 -0.262641
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78 H 6 X 0.000000 0.381893 0.000000 0.000000 0.000000
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79 H 6 Y 0.161334 0.000000 0.394226 -0.186221 0.655385
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80 H 6 Z -0.244767 0.000000 0.284599 0.541187 -0.536458
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81 H 7 S -0.248282 0.000000 0.082857 -0.195367 -0.697646
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82 H 7 S -0.455651 0.000000 -0.025598 0.242738 -0.262641
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83 H 7 X 0.000000 -0.381893 0.000000 0.000000 0.000000
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84 H 7 Y -0.161334 0.000000 0.394226 -0.186221 -0.655385
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85 H 7 Z -0.244767 0.000000 -0.284599 -0.541187 -0.536458
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86 H 8 S 0.004100 0.000000 0.123421 -0.197290 -0.362660
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87 H 8 S 0.244932 0.000000 0.021078 0.394513 -0.277048
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88 H 8 X 0.000000 -0.545805 0.000000 0.000000 0.000000
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89 H 8 Y -0.132829 0.000000 -0.082778 0.393128 0.523328
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90 H 8 Z 0.314223 0.000000 -0.449068 0.222752 0.140744
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91 H 9 S 0.004100 0.000000 -0.123421 0.197290 -0.362660
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92 H 9 S 0.244932 0.000000 -0.021078 -0.394513 -0.277048
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93 H 9 X 0.000000 0.545805 0.000000 0.000000 0.000000
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94 H 9 Y 0.132829 0.000000 -0.082778 0.393128 -0.523328
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95 H 9 Z 0.314223 0.000000 0.449068 -0.222752 0.140744
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|
|
81 82 83 84 85
|
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2.8268 2.9419 2.9854 3.0014 3.2422
|
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A A A A A
|
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1 C 1 S 0.160437 0.362910 0.186299 -0.119779 0.000000
|
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2 C 1 S 0.328772 0.721994 0.487238 -0.324259 0.000000
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3 C 1 S -0.359006 -0.544316 0.978563 -0.896157 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.080492
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5 C 1 Y 0.056575 -0.391765 0.556743 -0.378484 0.000000
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6 C 1 Z 0.206212 0.531619 -0.190396 0.000464 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.150025
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8 C 1 Y -0.044930 -0.175640 0.107638 -0.197246 0.000000
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9 C 1 Z -0.234764 -0.568817 -0.227309 0.100431 0.000000
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10 C 1 XX 0.061813 0.084389 -0.449857 0.361121 0.000000
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11 C 1 YY -0.299043 -0.484838 0.402841 -0.068961 0.000000
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12 C 1 ZZ 0.237230 0.400448 0.047015 -0.292159 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.395682
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.063625
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15 C 1 YZ -0.526677 -0.298972 -0.673729 0.915957 0.000000
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16 C 2 S 0.160437 -0.362910 -0.186299 -0.119779 0.000000
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17 C 2 S 0.328772 -0.721994 -0.487238 -0.324259 0.000000
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18 C 2 S -0.359006 0.544316 -0.978563 -0.896157 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.080492
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20 C 2 Y -0.056575 -0.391765 0.556743 0.378484 0.000000
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21 C 2 Z 0.206212 -0.531619 0.190396 0.000464 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.150025
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23 C 2 Y 0.044930 -0.175640 0.107638 0.197246 0.000000
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24 C 2 Z -0.234764 0.568817 0.227309 0.100431 0.000000
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25 C 2 XX 0.061813 -0.084389 0.449857 0.361121 0.000000
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26 C 2 YY -0.299043 0.484838 -0.402841 -0.068961 0.000000
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27 C 2 ZZ 0.237230 -0.400448 -0.047015 -0.292159 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.395682
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.063625
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30 C 2 YZ 0.526677 -0.298972 -0.673729 -0.915957 0.000000
|
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31 C 3 S -0.112218 0.090708 0.022881 0.274584 0.000000
|
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32 C 3 S -0.168816 0.157154 0.116679 0.633501 0.000000
|
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33 C 3 S 1.163069 -0.882242 0.792720 0.586545 0.000000
|
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000929
|
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35 C 3 Y 0.480876 -0.608960 0.196348 0.232391 0.000000
|
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36 C 3 Z 0.777435 0.194399 0.553100 0.095505 0.000000
|
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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 = 1.04 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 92.99%
|
|
|
|
----------------------------------------------------------------
|
|
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 = 0.01 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 90.68%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 90
|
|
NUMBER OF OCCUPIED MOS = 18
|
|
NUMBER OF FROZEN CORE MOS = 5
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 5
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 90
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 90
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 95
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -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 = 3.19 TOTAL CPU TIME = 5.7 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 95.17%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 27277104 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 5255472 WORDS.
|
|
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= 6.9 SECONDS, CPU UTILIZATION IS 95.51%
|
|
|
|
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 = 31.48 TOTAL CPU TIME = 38.1 ( 0.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 38.6 SECONDS, CPU UTILIZATION IS 98.58%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -228.6433125825
|
|
MBPT(2) ENERGY: -229.3507629423 CORR.E= -0.7074503598
|
|
CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 6102504 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 10954728 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 6260688 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 6418872 WORDS.
|
|
MEMORY USAGE BY WDEX: 6102504 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 7854696 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 1978704 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 1295921 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 1290483 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 2629224 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 12244171 NEEDED, 39999915 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.034871986
|
|
2 0.007275660
|
|
3 0.003488687
|
|
4 0.001194820
|
|
5 0.000448671
|
|
6 0.000226092
|
|
7 0.000090706
|
|
8 0.000025190
|
|
9 0.000009228
|
|
10 0.000005023
|
|
11 0.000001653
|
|
12 0.000000547
|
|
13 0.000000225
|
|
14 0.000000127
|
|
15 0.000000043
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0810232857 FOR I,J -> A,B = 13 13 14 14
|
|
MEMORY USAGE BY DAVPR: 8735977 NEEDED, 39999915 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 3966500 NEEDED, 39999915 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.197696360
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9843 1.9779 1.9738 1.9657 1.9655 1.9672 1.9616 1.9544 1.9591 1.9590
|
|
1.9545 1.9351 1.9182 0.0733 0.0222 0.0204 0.0185 0.0527 0.0245 0.0321
|
|
0.0342 0.0253 0.0201 0.0091 0.0001 0.0089 0.0096 0.0083 0.0088 0.0074
|
|
0.0033 0.0124 0.0085 0.0007 0.0002 0.0002 0.0006 0.0155 0.0004 0.0066
|
|
0.0057 0.0046 0.0047 0.0070 0.0036 0.0044 0.0034 0.0129 0.0067 0.0053
|
|
0.0023 0.0013 0.0002 0.0014 0.0027 0.0037 0.0020 0.0009 0.0003 0.0010
|
|
0.0019 0.0011 0.0008 0.0013 0.0011 0.0007 0.0032 0.0006 0.0031 0.0006
|
|
0.0002 0.0005 0.0007 0.0015 0.0005 0.0001 0.0003 0.0003 0.0003 0.0015
|
|
0.0022 0.0017 0.0001 0.0001 0.0012
|
|
THERE ARE 10.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 25.48 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.52 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S 0.000150 -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
|
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73 O 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 O 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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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
|
|
1.9843 1.9779 1.9738 1.9672 1.9657
|
|
A A A A A
|
|
1 C 1 S -0.011986 -0.004421 0.013560 -0.001611 -0.004830
|
|
2 C 1 S 0.114386 0.132387 -0.247307 0.154873 0.104562
|
|
3 C 1 S 0.031935 0.060523 -0.174906 0.078167 0.115917
|
|
4 C 1 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
5 C 1 Y -0.039150 -0.033622 -0.033584 -0.081899 0.071005
|
|
6 C 1 Z -0.026301 0.107603 -0.035115 -0.000109 -0.181118
|
|
7 C 1 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
8 C 1 Y 0.000932 0.017058 0.013489 -0.000818 -0.001131
|
|
9 C 1 Z -0.019058 0.029353 -0.038295 0.019479 -0.014845
|
|
10 C 1 XX -0.008963 -0.006263 0.008856 -0.007124 -0.003880
|
|
11 C 1 YY 0.004695 0.003432 0.002109 0.023965 0.011445
|
|
12 C 1 ZZ 0.004269 0.002831 -0.010965 -0.016841 -0.007565
|
|
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 0.018665 -0.016482 -0.001644 -0.002767 0.004419
|
|
16 C 2 S -0.011986 -0.004421 -0.013560 -0.001611 0.004830
|
|
17 C 2 S 0.114386 0.132387 0.247307 0.154873 -0.104562
|
|
18 C 2 S 0.031935 0.060523 0.174906 0.078167 -0.115917
|
|
19 C 2 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
20 C 2 Y 0.039150 0.033622 -0.033584 0.081899 0.071005
|
|
21 C 2 Z -0.026301 0.107603 0.035115 -0.000109 0.181118
|
|
22 C 2 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
23 C 2 Y -0.000932 -0.017058 0.013489 0.000818 -0.001131
|
|
24 C 2 Z -0.019058 0.029353 0.038295 0.019479 0.014845
|
|
25 C 2 XX -0.008963 -0.006263 -0.008856 -0.007124 0.003880
|
|
26 C 2 YY 0.004695 0.003432 -0.002109 0.023965 -0.011445
|
|
27 C 2 ZZ 0.004269 0.002831 0.010965 -0.016841 0.007565
|
|
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 -0.018665 0.016482 -0.001644 0.002767 0.004419
|
|
31 C 3 S -0.003093 -0.018579 0.010072 0.008596 0.009069
|
|
32 C 3 S 0.061634 0.247293 -0.163331 -0.124169 -0.183788
|
|
33 C 3 S 0.058437 0.137657 -0.073031 -0.124886 -0.206191
|
|
34 C 3 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
35 C 3 Y -0.012040 -0.035915 -0.094158 -0.004975 -0.108934
|
|
36 C 3 Z -0.036771 -0.036945 0.051841 -0.191458 -0.048862
|
|
37 C 3 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
38 C 3 Y 0.004243 -0.019891 -0.024446 -0.006857 -0.016264
|
|
39 C 3 Z -0.017251 -0.010847 0.008736 -0.051286 0.021333
|
|
40 C 3 XX -0.003332 -0.011511 0.002941 0.001617 0.000503
|
|
41 C 3 YY -0.000722 0.009839 0.011378 -0.011112 0.006349
|
|
42 C 3 ZZ 0.004053 0.001673 -0.014319 0.009494 -0.006852
|
|
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 -0.001320 -0.000863 0.006795 0.001841 -0.007384
|
|
46 C 4 S -0.003093 -0.018579 -0.010072 0.008596 -0.009069
|
|
47 C 4 S 0.061634 0.247293 0.163331 -0.124169 0.183788
|
|
48 C 4 S 0.058437 0.137657 0.073031 -0.124886 0.206191
|
|
49 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
50 C 4 Y 0.012040 0.035915 -0.094158 0.004975 -0.108934
|
|
51 C 4 Z -0.036771 -0.036945 -0.051841 -0.191458 0.048862
|
|
52 C 4 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
53 C 4 Y -0.004243 0.019891 -0.024446 0.006857 -0.016264
|
|
54 C 4 Z -0.017251 -0.010847 -0.008736 -0.051286 -0.021333
|
|
55 C 4 XX -0.003332 -0.011511 -0.002941 0.001617 -0.000503
|
|
56 C 4 YY -0.000722 0.009839 -0.011378 -0.011112 -0.006349
|
|
57 C 4 ZZ 0.004053 0.001673 0.014319 0.009494 0.006852
|
|
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 0.001320 0.000863 0.006795 -0.001841 -0.007384
|
|
61 O 5 S -0.006015 -0.003518 0.000000 -0.005389 0.000000
|
|
62 O 5 S 0.431155 -0.157634 0.000000 -0.064021 0.000000
|
|
63 O 5 S 0.437202 -0.172698 0.000000 -0.120607 0.000000
|
|
64 O 5 X -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
65 O 5 Y 0.000000 0.000000 -0.125502 0.000000 0.165981
|
|
66 O 5 Z -0.069744 0.158263 -0.000000 0.337611 0.000000
|
|
67 O 5 X -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
68 O 5 Y 0.000000 0.000000 -0.056830 0.000000 0.078905
|
|
69 O 5 Z -0.076404 0.105656 -0.000000 0.221547 -0.000000
|
|
70 O 5 XX -0.005514 -0.004622 0.000000 -0.010649 0.000000
|
|
71 O 5 YY 0.007525 -0.003931 0.000000 -0.002551 -0.000000
|
|
72 O 5 ZZ -0.002011 0.008554 -0.000000 0.013201 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 0.000000 -0.012113 0.000000 0.007918
|
|
76 H 6 S 0.040969 0.020473 -0.146810 0.045133 0.176760
|
|
77 H 6 S 0.005296 -0.007187 -0.040801 0.003220 0.065172
|
|
78 H 6 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
79 H 6 Y -0.007985 -0.001411 0.014017 -0.004737 -0.012713
|
|
80 H 6 Z 0.002721 0.001428 -0.008075 -0.001696 0.003804
|
|
81 H 7 S 0.040969 0.020473 0.146810 0.045133 -0.176760
|
|
82 H 7 S 0.005296 -0.007187 0.040801 0.003220 -0.065172
|
|
83 H 7 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
84 H 7 Y 0.007985 0.001411 0.014017 0.004737 -0.012713
|
|
85 H 7 Z 0.002721 0.001428 0.008075 -0.001696 -0.003804
|
|
86 H 8 S 0.003496 0.105702 -0.101245 -0.179731 -0.194614
|
|
87 H 8 S -0.005834 0.024194 -0.020070 -0.040993 -0.063716
|
|
88 H 8 X -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
89 H 8 Y -0.000555 -0.008690 0.004862 0.011222 0.009565
|
|
90 H 8 Z -0.001753 -0.009937 0.011150 0.011720 0.013902
|
|
91 H 9 S 0.003496 0.105702 0.101245 -0.179731 0.194614
|
|
92 H 9 S -0.005834 0.024194 0.020070 -0.040993 0.063716
|
|
93 H 9 X 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
94 H 9 Y 0.000555 0.008690 0.004862 -0.011222 0.009565
|
|
95 H 9 Z -0.001753 -0.009937 -0.011150 0.011720 -0.013902
|
|
|
|
11 12 13 14 15
|
|
1.9655 1.9616 1.9591 1.9590 1.9545
|
|
A A A A A
|
|
1 C 1 S -0.004677 -0.000000 0.002895 0.000612 0.001487
|
|
2 C 1 S 0.145671 0.000000 0.109289 0.011246 -0.024539
|
|
3 C 1 S 0.139137 0.000000 0.120589 0.012568 -0.017372
|
|
4 C 1 X -0.000000 0.194088 -0.000000 -0.000000 -0.000000
|
|
5 C 1 Y 0.241474 0.000000 -0.204278 -0.077189 0.035363
|
|
6 C 1 Z -0.070951 -0.000000 0.199549 -0.159986 -0.227405
|
|
7 C 1 X -0.000000 0.106632 0.000000 -0.000000 -0.000000
|
|
8 C 1 Y 0.058948 -0.000000 -0.082606 0.004307 0.032188
|
|
9 C 1 Z -0.016383 -0.000000 0.077059 0.001636 -0.065504
|
|
10 C 1 XX 0.004869 -0.000000 -0.000557 -0.004152 -0.001662
|
|
11 C 1 YY -0.013410 -0.000000 -0.006856 0.020352 0.015334
|
|
12 C 1 ZZ 0.008541 0.000000 0.007414 -0.016200 -0.013672
|
|
13 C 1 XY 0.000000 -0.029142 0.000000 0.000000 -0.000000
|
|
14 C 1 XZ -0.000000 -0.014167 0.000000 -0.000000 0.000000
|
|
15 C 1 YZ -0.008630 0.000000 0.003615 0.028334 -0.012975
|
|
16 C 2 S -0.004677 0.000000 -0.002895 0.000612 0.001487
|
|
17 C 2 S 0.145671 -0.000000 -0.109289 0.011246 -0.024539
|
|
18 C 2 S 0.139137 0.000000 -0.120589 0.012568 -0.017372
|
|
19 C 2 X -0.000000 0.194088 0.000000 -0.000000 -0.000000
|
|
20 C 2 Y -0.241474 0.000000 -0.204278 0.077189 -0.035363
|
|
21 C 2 Z -0.070951 0.000000 -0.199549 -0.159986 -0.227405
|
|
22 C 2 X 0.000000 0.106632 -0.000000 -0.000000 -0.000000
|
|
23 C 2 Y -0.058948 -0.000000 -0.082606 -0.004307 -0.032188
|
|
24 C 2 Z -0.016383 0.000000 -0.077059 0.001636 -0.065504
|
|
25 C 2 XX 0.004869 -0.000000 0.000557 -0.004152 -0.001662
|
|
26 C 2 YY -0.013410 0.000000 0.006856 0.020352 0.015334
|
|
27 C 2 ZZ 0.008541 -0.000000 -0.007414 -0.016200 -0.013672
|
|
28 C 2 XY 0.000000 0.029142 -0.000000 0.000000 -0.000000
|
|
29 C 2 XZ 0.000000 -0.014167 -0.000000 0.000000 -0.000000
|
|
30 C 2 YZ 0.008630 0.000000 0.003615 -0.028334 0.012975
|
|
31 C 3 S -0.000309 -0.000000 0.003188 0.002037 0.001581
|
|
32 C 3 S -0.047466 0.000000 0.030673 -0.069013 0.034341
|
|
33 C 3 S -0.027290 -0.000000 -0.024923 -0.093646 0.015891
|
|
34 C 3 X 0.000000 0.056720 0.000000 -0.000000 -0.000000
|
|
35 C 3 Y 0.103959 0.000000 -0.029303 0.178295 -0.360207
|
|
36 C 3 Z 0.022151 0.000000 -0.279369 0.209321 0.144026
|
|
37 C 3 X 0.000000 0.006956 -0.000000 -0.000000 0.000000
|
|
38 C 3 Y 0.031709 0.000000 -0.005195 0.035427 -0.155618
|
|
39 C 3 Z 0.012971 -0.000000 -0.060287 0.077449 0.056740
|
|
40 C 3 XX 0.002692 0.000000 0.001791 0.003397 -0.001224
|
|
41 C 3 YY -0.003839 -0.000000 -0.013456 -0.009907 0.018155
|
|
42 C 3 ZZ 0.001147 0.000000 0.011665 0.006510 -0.016931
|
|
43 C 3 XY -0.000000 -0.000912 0.000000 -0.000000 0.000000
|
|
44 C 3 XZ -0.000000 -0.010327 0.000000 -0.000000 0.000000
|
|
45 C 3 YZ -0.009247 0.000000 -0.020220 0.000472 -0.002467
|
|
46 C 4 S -0.000309 0.000000 -0.003188 0.002037 0.001581
|
|
47 C 4 S -0.047466 -0.000000 -0.030673 -0.069013 0.034341
|
|
48 C 4 S -0.027290 0.000000 0.024923 -0.093646 0.015891
|
|
49 C 4 X -0.000000 0.056720 -0.000000 -0.000000 -0.000000
|
|
50 C 4 Y -0.103959 -0.000000 -0.029303 -0.178295 0.360207
|
|
51 C 4 Z 0.022151 -0.000000 0.279369 0.209321 0.144026
|
|
52 C 4 X -0.000000 0.006956 0.000000 0.000000 -0.000000
|
|
53 C 4 Y -0.031709 0.000000 -0.005195 -0.035427 0.155618
|
|
54 C 4 Z 0.012971 0.000000 0.060287 0.077449 0.056740
|
|
55 C 4 XX 0.002692 0.000000 -0.001791 0.003397 -0.001224
|
|
56 C 4 YY -0.003839 0.000000 0.013456 -0.009907 0.018155
|
|
57 C 4 ZZ 0.001147 -0.000000 -0.011665 0.006510 -0.016931
|
|
58 C 4 XY -0.000000 0.000912 0.000000 -0.000000 0.000000
|
|
59 C 4 XZ 0.000000 -0.010327 -0.000000 0.000000 -0.000000
|
|
60 C 4 YZ 0.009247 0.000000 -0.020220 -0.000472 0.002467
|
|
61 O 5 S -0.001269 0.000000 0.000000 -0.001291 -0.000986
|
|
62 O 5 S -0.102697 -0.000000 0.000000 0.056782 -0.025227
|
|
63 O 5 S -0.108704 0.000000 0.000000 0.029699 -0.060772
|
|
64 O 5 X -0.000000 0.531808 -0.000000 -0.000000 -0.000000
|
|
65 O 5 Y 0.000000 -0.000000 0.083685 -0.000000 0.000000
|
|
66 O 5 Z -0.114607 0.000000 0.000000 0.412472 0.120259
|
|
67 O 5 X -0.000000 0.353987 -0.000000 -0.000000 -0.000000
|
|
68 O 5 Y 0.000000 -0.000000 0.028288 0.000000 0.000000
|
|
69 O 5 Z -0.057034 0.000000 0.000000 0.282586 0.095290
|
|
70 O 5 XX 0.001262 0.000000 -0.000000 -0.008906 -0.004687
|
|
71 O 5 YY 0.009446 -0.000000 0.000000 -0.000175 0.007502
|
|
72 O 5 ZZ -0.010708 0.000000 0.000000 0.009081 -0.002815
|
|
73 O 5 XY -0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
74 O 5 XZ -0.000000 0.021432 -0.000000 -0.000000 -0.000000
|
|
75 O 5 YZ 0.000000 -0.000000 0.012395 -0.000000 0.000000
|
|
76 H 6 S 0.267813 0.000000 -0.165020 0.009297 0.123712
|
|
77 H 6 S 0.071560 0.000000 -0.068037 -0.009527 0.056548
|
|
78 H 6 X -0.000000 0.006918 -0.000000 -0.000000 0.000000
|
|
79 H 6 Y -0.019191 0.000000 0.007195 -0.004865 -0.004897
|
|
80 H 6 Z 0.012940 0.000000 -0.000785 -0.006612 -0.002588
|
|
81 H 7 S 0.267813 -0.000000 0.165020 0.009297 0.123712
|
|
82 H 7 S 0.071560 -0.000000 0.068037 -0.009527 0.056548
|
|
83 H 7 X 0.000000 0.006918 0.000000 0.000000 -0.000000
|
|
84 H 7 Y 0.019191 -0.000000 0.007195 0.004865 0.004897
|
|
85 H 7 Z 0.012940 0.000000 0.000785 -0.006612 -0.002588
|
|
86 H 8 S 0.025488 0.000000 -0.199746 0.199475 -0.076071
|
|
87 H 8 S 0.003004 -0.000000 -0.099260 0.093554 -0.034084
|
|
88 H 8 X 0.000000 0.001643 0.000000 0.000000 -0.000000
|
|
89 H 8 Y -0.000227 0.000000 0.010112 -0.005334 -0.005570
|
|
90 H 8 Z -0.002006 -0.000000 0.003136 -0.009709 0.008674
|
|
91 H 9 S 0.025488 0.000000 0.199746 0.199475 -0.076071
|
|
92 H 9 S 0.003004 0.000000 0.099260 0.093554 -0.034084
|
|
93 H 9 X -0.000000 0.001643 -0.000000 -0.000000 0.000000
|
|
94 H 9 Y 0.000227 0.000000 0.010112 0.005334 0.005570
|
|
95 H 9 Z -0.002006 -0.000000 -0.003136 -0.009709 0.008674
|
|
|
|
16 17 18 19 20
|
|
1.9544 1.9351 1.9182 0.0733 0.0527
|
|
A A A A A
|
|
1 C 1 S 0.001309 -0.000000 -0.000000 -0.000000 0.000000
|
|
2 C 1 S -0.000254 0.000000 -0.000000 -0.000000 0.000000
|
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3 C 1 S -0.039142 -0.000000 0.000000 0.000000 0.000000
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4 C 1 X -0.000000 0.136021 -0.370975 0.482956 -0.364581
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5 C 1 Y -0.236380 0.000000 -0.000000 -0.000000 -0.000000
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6 C 1 Z -0.174623 0.000000 0.000000 0.000000 0.000000
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7 C 1 X 0.000000 0.057310 -0.278746 0.197525 -0.165078
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9 C 1 Z -0.061898 0.000000 0.000000 0.000000 -0.000000
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14 C 1 XZ -0.000000 0.030698 -0.009136 0.009463 0.045907
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17 C 2 S 0.000254 -0.000000 0.000000 0.000000 -0.000000
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18 C 2 S 0.039142 0.000000 -0.000000 -0.000000 -0.000000
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19 C 2 X 0.000000 0.136021 0.370975 0.482956 0.364581
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20 C 2 Y -0.236380 0.000000 0.000000 -0.000000 0.000000
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21 C 2 Z 0.174623 0.000000 -0.000000 0.000000 0.000000
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22 C 2 X -0.000000 0.057310 0.278746 0.197525 0.165078
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24 C 2 Z 0.061898 -0.000000 -0.000000 -0.000000 0.000000
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25 C 2 XX 0.009398 -0.000000 0.000000 0.000000 -0.000000
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26 C 2 YY 0.002257 0.000000 -0.000000 -0.000000 0.000000
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27 C 2 ZZ -0.011655 0.000000 -0.000000 -0.000000 -0.000000
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28 C 2 XY 0.000000 -0.001674 0.006703 -0.015036 0.000362
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29 C 2 XZ 0.000000 0.030698 0.009136 0.009463 -0.045907
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30 C 2 YZ 0.042977 0.000000 -0.000000 -0.000000 0.000000
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31 C 3 S -0.000282 0.000000 0.000000 -0.000000 0.000000
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32 C 3 S 0.013172 -0.000000 0.000000 -0.000000 0.000000
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33 C 3 S 0.068370 0.000000 -0.000000 -0.000000 -0.000000
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34 C 3 X 0.000000 0.350125 -0.232284 -0.277649 0.547443
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35 C 3 Y 0.000085 0.000000 0.000000 -0.000000 0.000000
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36 C 3 Z 0.113275 0.000000 -0.000000 -0.000000 0.000000
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37 C 3 X -0.000000 0.236949 -0.177933 -0.131129 0.253373
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38 C 3 Y -0.020425 -0.000000 0.000000 -0.000000 0.000000
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39 C 3 Z 0.021408 0.000000 0.000000 0.000000 0.000000
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40 C 3 XX 0.000103 0.000000 0.000000 0.000000 0.000000
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41 C 3 YY -0.006718 -0.000000 -0.000000 0.000000 -0.000000
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42 C 3 ZZ 0.006615 0.000000 -0.000000 -0.000000 -0.000000
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43 C 3 XY -0.000000 -0.017141 -0.018484 0.035378 0.028045
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44 C 3 XZ -0.000000 -0.011552 0.020910 -0.033740 0.006596
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45 C 3 YZ 0.024542 -0.000000 -0.000000 -0.000000 0.000000
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46 C 4 S 0.000282 0.000000 -0.000000 -0.000000 -0.000000
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47 C 4 S -0.013172 0.000000 -0.000000 -0.000000 -0.000000
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48 C 4 S -0.068370 -0.000000 0.000000 0.000000 0.000000
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49 C 4 X -0.000000 0.350125 0.232284 -0.277649 -0.547443
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50 C 4 Y 0.000085 0.000000 0.000000 0.000000 0.000000
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51 C 4 Z -0.113275 -0.000000 0.000000 0.000000 -0.000000
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52 C 4 X 0.000000 0.236949 0.177933 -0.131129 -0.253373
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53 C 4 Y -0.020425 -0.000000 0.000000 -0.000000 0.000000
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54 C 4 Z -0.021408 -0.000000 -0.000000 -0.000000 -0.000000
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55 C 4 XX -0.000103 -0.000000 -0.000000 0.000000 -0.000000
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56 C 4 YY 0.006718 0.000000 0.000000 -0.000000 0.000000
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57 C 4 ZZ -0.006615 -0.000000 0.000000 0.000000 0.000000
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58 C 4 XY -0.000000 0.017141 -0.018484 -0.035378 0.028045
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59 C 4 XZ 0.000000 -0.011552 -0.020910 -0.033740 -0.006596
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60 C 4 YZ 0.024542 -0.000000 -0.000000 -0.000000 0.000000
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61 O 5 S -0.000000 0.000000 -0.000000 0.000000 -0.000000
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62 O 5 S 0.000000 0.000000 -0.000000 0.000000 -0.000000
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63 O 5 S 0.000000 -0.000000 0.000000 -0.000000 0.000000
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64 O 5 X 0.000000 -0.257674 0.000000 -0.436535 0.000000
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65 O 5 Y 0.458871 -0.000000 -0.000000 0.000000 0.000000
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66 O 5 Z -0.000000 0.000000 -0.000000 0.000000 0.000000
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67 O 5 X 0.000000 -0.216111 0.000000 -0.094296 0.000000
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68 O 5 Y 0.229417 0.000000 -0.000000 -0.000000 -0.000000
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69 O 5 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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70 O 5 XX 0.000000 0.000000 0.000000 -0.000000 -0.000000
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71 O 5 YY -0.000000 -0.000000 -0.000000 0.000000 0.000000
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72 O 5 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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73 O 5 XY -0.000000 -0.000000 -0.017743 -0.000000 -0.036862
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74 O 5 XZ -0.000000 -0.002068 0.000000 0.011512 -0.000000
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75 O 5 YZ 0.020299 -0.000000 -0.000000 -0.000000 -0.000000
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76 H 6 S -0.130516 0.000000 0.000000 -0.000000 -0.000000
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77 H 6 S -0.058194 0.000000 0.000000 -0.000000 -0.000000
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78 H 6 X -0.000000 0.005931 -0.013846 0.017991 -0.012965
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79 H 6 Y 0.001015 -0.000000 -0.000000 -0.000000 0.000000
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80 H 6 Z -0.006937 0.000000 0.000000 -0.000000 0.000000
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81 H 7 S 0.130516 -0.000000 -0.000000 0.000000 0.000000
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82 H 7 S 0.058194 -0.000000 -0.000000 -0.000000 0.000000
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83 H 7 X 0.000000 0.005931 0.013846 0.017991 0.012965
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84 H 7 Y 0.001015 -0.000000 0.000000 0.000000 0.000000
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85 H 7 Z 0.006937 -0.000000 -0.000000 -0.000000 -0.000000
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86 H 8 S 0.101949 0.000000 -0.000000 0.000000 -0.000000
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87 H 8 S 0.061890 0.000000 -0.000000 0.000000 -0.000000
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88 H 8 X 0.000000 0.013152 -0.008763 -0.009554 0.020468
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89 H 8 Y -0.001713 0.000000 -0.000000 -0.000000 0.000000
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90 H 8 Z -0.001246 -0.000000 -0.000000 -0.000000 0.000000
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91 H 9 S -0.101949 -0.000000 0.000000 -0.000000 0.000000
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92 H 9 S -0.061890 -0.000000 0.000000 -0.000000 0.000000
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93 H 9 X -0.000000 0.013152 0.008763 -0.009554 -0.020468
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94 H 9 Y -0.001713 0.000000 -0.000000 -0.000000 0.000000
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95 H 9 Z 0.001246 -0.000000 0.000000 0.000000 -0.000000
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21 22 23 24 25
|
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0.0342 0.0321 0.0253 0.0245 0.0222
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A A A A A
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1 C 1 S -0.054559 -0.060572 0.115845 -0.090575 -0.033936
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2 C 1 S -0.291995 -0.296442 0.444247 -0.346916 -0.117269
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3 C 1 S -0.345365 -0.133278 0.346735 -0.353664 0.058009
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4 C 1 X -0.000000 0.000000 0.000000 -0.000000 -0.000000
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5 C 1 Y 0.287518 0.332307 0.088004 -0.036690 -0.083449
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6 C 1 Z 0.219930 0.224988 0.341194 -0.060120 0.386724
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7 C 1 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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8 C 1 Y 0.199504 0.031792 -0.029663 0.112981 -0.013000
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9 C 1 Z -0.019694 0.039596 0.149234 -0.084215 0.134583
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|
10 C 1 XX -0.021433 -0.012537 0.049102 -0.010481 -0.027185
|
|
11 C 1 YY -0.013781 0.007060 -0.007638 0.000291 0.085900
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12 C 1 ZZ 0.035214 0.005477 -0.041464 0.010190 -0.058715
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13 C 1 XY 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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14 C 1 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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15 C 1 YZ 0.032094 0.034129 0.027650 -0.039153 -0.056969
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16 C 2 S 0.054559 -0.060572 0.115845 0.090575 -0.033936
|
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17 C 2 S 0.291995 -0.296442 0.444247 0.346916 -0.117269
|
|
18 C 2 S 0.345365 -0.133278 0.346735 0.353664 0.058009
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19 C 2 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
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20 C 2 Y 0.287518 -0.332307 -0.088004 -0.036690 0.083449
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21 C 2 Z -0.219930 0.224988 0.341194 0.060120 0.386724
|
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22 C 2 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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23 C 2 Y 0.199504 -0.031792 0.029663 0.112981 0.013000
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24 C 2 Z 0.019694 0.039596 0.149234 0.084215 0.134583
|
|
25 C 2 XX 0.021433 -0.012537 0.049102 0.010481 -0.027185
|
|
26 C 2 YY 0.013781 0.007060 -0.007638 -0.000291 0.085900
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|
27 C 2 ZZ -0.035214 0.005477 -0.041464 -0.010190 -0.058715
|
|
28 C 2 XY -0.000000 0.000000 0.000000 0.000000 -0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 -0.000000 0.000000
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30 C 2 YZ 0.032094 -0.034129 -0.027650 -0.039153 0.056969
|
|
31 C 3 S -0.009222 0.038418 -0.045512 0.147656 -0.083411
|
|
32 C 3 S -0.045684 0.156895 -0.201400 0.614240 -0.322020
|
|
33 C 3 S 0.060876 0.096524 -0.253648 0.682205 -0.294343
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|
34 C 3 X 0.000000 -0.000000 -0.000000 0.000000 -0.000000
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|
35 C 3 Y 0.245127 0.018305 -0.138111 -0.347705 -0.274766
|
|
36 C 3 Z -0.114596 -0.020404 0.425844 0.017323 -0.097336
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
38 C 3 Y 0.083156 0.060921 -0.045929 -0.242776 -0.045618
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|
39 C 3 Z -0.102817 -0.007417 0.187415 -0.151066 0.095013
|
|
40 C 3 XX -0.013921 0.008147 -0.013395 0.029995 -0.063917
|
|
41 C 3 YY 0.045677 0.040719 -0.012026 -0.056333 0.005089
|
|
42 C 3 ZZ -0.031756 -0.048866 0.025421 0.026338 0.058828
|
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43 C 3 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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44 C 3 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
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45 C 3 YZ -0.039325 -0.061696 -0.118731 0.021439 0.038831
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46 C 4 S 0.009222 0.038418 -0.045512 -0.147656 -0.083411
|
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47 C 4 S 0.045684 0.156895 -0.201400 -0.614240 -0.322020
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48 C 4 S -0.060876 0.096524 -0.253648 -0.682205 -0.294343
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49 C 4 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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50 C 4 Y 0.245127 -0.018305 0.138111 -0.347705 0.274766
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51 C 4 Z 0.114596 -0.020404 0.425844 -0.017323 -0.097336
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52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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53 C 4 Y 0.083156 -0.060921 0.045929 -0.242776 0.045618
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54 C 4 Z 0.102817 -0.007417 0.187415 0.151066 0.095013
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|
55 C 4 XX 0.013921 0.008147 -0.013395 -0.029995 -0.063917
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56 C 4 YY -0.045677 0.040719 -0.012026 0.056333 0.005089
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57 C 4 ZZ 0.031756 -0.048866 0.025421 -0.026338 0.058828
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58 C 4 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.039325 0.061696 0.118731 0.021439 -0.038831
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61 O 5 S 0.000000 0.103741 0.015259 0.000000 0.091755
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62 O 5 S 0.000000 0.425791 0.033687 0.000000 0.297412
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63 O 5 S 0.000000 0.156853 -0.046770 0.000000 -0.007373
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64 O 5 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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65 O 5 Y 0.713435 -0.000000 -0.000000 0.172069 0.000000
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66 O 5 Z 0.000000 0.627821 -0.076839 -0.000000 -0.112846
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67 O 5 X -0.000000 0.000000 -0.000000 0.000000 0.000000
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68 O 5 Y 0.096693 -0.000000 -0.000000 0.051460 -0.000000
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69 O 5 Z -0.000000 -0.085625 -0.006784 0.000000 0.132559
|
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70 O 5 XX 0.000000 0.039325 0.013740 -0.000000 0.024476
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71 O 5 YY -0.000000 -0.040352 -0.022348 0.000000 -0.073717
|
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72 O 5 ZZ 0.000000 0.001027 0.008608 0.000000 0.049240
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73 O 5 XY -0.000000 0.000000 0.000000 -0.000000 -0.000000
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74 O 5 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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75 O 5 YZ -0.049113 0.000000 -0.000000 -0.019618 -0.000000
|
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76 H 6 S 0.044733 0.084490 -0.259921 0.255425 0.291666
|
|
77 H 6 S -0.006182 0.034463 -0.044538 0.043251 0.081265
|
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78 H 6 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
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79 H 6 Y 0.009973 0.000866 0.017825 -0.010526 0.014460
|
|
80 H 6 Z 0.021046 0.024344 0.013655 0.001969 0.014839
|
|
81 H 7 S -0.044733 0.084490 -0.259921 -0.255425 0.291666
|
|
82 H 7 S 0.006182 0.034463 -0.044538 -0.043251 0.081265
|
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83 H 7 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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84 H 7 Y 0.009973 -0.000866 -0.017825 -0.010526 -0.014460
|
|
85 H 7 Z -0.021046 0.024344 0.013655 -0.001969 0.014839
|
|
86 H 8 S -0.050641 -0.170819 -0.115748 -0.267783 0.376494
|
|
87 H 8 S -0.010355 -0.059485 -0.043301 -0.022101 0.110681
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88 H 8 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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89 H 8 Y 0.010051 0.002086 -0.021455 -0.003205 -0.003591
|
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90 H 8 Z -0.007307 0.000027 0.008408 0.024508 0.013703
|
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91 H 9 S 0.050641 -0.170819 -0.115748 0.267783 0.376494
|
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92 H 9 S 0.010355 -0.059485 -0.043301 0.022101 0.110681
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93 H 9 X -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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94 H 9 Y 0.010051 -0.002086 0.021455 -0.003205 0.003591
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95 H 9 Z 0.007307 0.000027 0.008408 -0.024508 0.013703
|
|
|
|
26 27 28 29 30
|
|
0.0204 0.0201 0.0185 0.0155 0.0129
|
|
A A A A A
|
|
1 C 1 S -0.062201 -0.074995 -0.073453 -0.009792 -0.000000
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|
2 C 1 S -0.220025 -0.252887 -0.221471 -0.018948 -0.000000
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|
3 C 1 S -0.092520 -0.229752 -0.063086 0.147141 -0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.000000 0.000000 -0.296934
|
|
5 C 1 Y -0.382658 -0.133708 -0.428876 -0.458343 0.000000
|
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6 C 1 Z 0.198601 -0.462633 0.216481 0.283575 -0.000000
|
|
7 C 1 X -0.000000 -0.000000 0.000000 -0.000000 0.075354
|
|
8 C 1 Y 0.023742 -0.038170 0.024011 0.003898 0.000000
|
|
9 C 1 Z -0.009727 -0.160933 -0.026783 0.088658 0.000000
|
|
10 C 1 XX -0.046136 -0.038293 -0.009697 0.012146 0.000000
|
|
11 C 1 YY 0.022476 -0.019741 0.018165 0.024295 0.000000
|
|
12 C 1 ZZ 0.023660 0.058034 -0.008468 -0.036441 -0.000000
|
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13 C 1 XY 0.000000 0.000000 -0.000000 0.000000 -0.148072
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14 C 1 XZ -0.000000 -0.000000 -0.000000 -0.000000 -0.118674
|
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15 C 1 YZ -0.034957 0.004756 -0.008064 0.085222 -0.000000
|
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16 C 2 S 0.062201 0.074995 -0.073453 0.009792 -0.000000
|
|
17 C 2 S 0.220025 0.252887 -0.221471 0.018948 -0.000000
|
|
18 C 2 S 0.092520 0.229752 -0.063086 -0.147141 -0.000000
|
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19 C 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.296934
|
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20 C 2 Y -0.382658 -0.133708 0.428876 -0.458343 -0.000000
|
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21 C 2 Z -0.198601 0.462633 0.216481 -0.283575 -0.000000
|
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.075354
|
|
23 C 2 Y 0.023742 -0.038170 -0.024011 0.003898 -0.000000
|
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24 C 2 Z 0.009727 0.160933 -0.026783 -0.088658 0.000000
|
|
25 C 2 XX 0.046136 0.038293 -0.009697 -0.012146 0.000000
|
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26 C 2 YY -0.022476 0.019741 0.018165 -0.024295 0.000000
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27 C 2 ZZ -0.023660 -0.058034 -0.008468 0.036441 -0.000000
|
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28 C 2 XY 0.000000 -0.000000 0.000000 0.000000 0.148072
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29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 -0.118674
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30 C 2 YZ -0.034957 0.004756 0.008064 0.085222 -0.000000
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31 C 3 S -0.064062 0.049684 0.050172 0.002250 0.000000
|
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32 C 3 S -0.241264 0.174402 0.169040 -0.036739 0.000000
|
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33 C 3 S -0.297839 0.121022 0.057524 -0.212594 -0.000000
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34 C 3 X -0.000000 -0.000000 -0.000000 -0.000000 0.047828
|
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35 C 3 Y -0.115240 0.508638 0.289449 0.374047 0.000000
|
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36 C 3 Z -0.355798 -0.354124 0.312839 0.528551 0.000000
|
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37 C 3 X 0.000000 0.000000 -0.000000 0.000000 -0.058727
|
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38 C 3 Y 0.082956 0.152158 -0.110910 0.018238 -0.000000
|
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39 C 3 Z 0.108419 -0.164504 0.017919 0.036529 -0.000000
|
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40 C 3 XX -0.029583 0.006006 0.011543 -0.026416 -0.000000
|
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41 C 3 YY -0.023933 0.043829 -0.082849 0.019860 0.000000
|
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42 C 3 ZZ 0.053516 -0.049835 0.071306 0.006555 -0.000000
|
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43 C 3 XY -0.000000 -0.000000 0.000000 -0.000000 -0.127003
|
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44 C 3 XZ -0.000000 -0.000000 -0.000000 -0.000000 0.005618
|
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45 C 3 YZ 0.019338 0.010157 -0.033119 0.031663 0.000000
|
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46 C 4 S 0.064062 -0.049684 0.050172 -0.002250 0.000000
|
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47 C 4 S 0.241264 -0.174402 0.169040 0.036739 0.000000
|
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48 C 4 S 0.297839 -0.121022 0.057524 0.212594 -0.000000
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.047828
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50 C 4 Y -0.115240 0.508638 -0.289449 0.374047 -0.000000
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36 37 38 39 40
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0.0085 0.0083 0.0074 0.0070 0.0067
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41 42 43 44 45
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0.0066 0.0057 0.0053 0.0047 0.0046
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51 52 53 54 55
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0.0032 0.0031 0.0027 0.0023 0.0022
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61 62 63 64 65
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66 67 68 69 70
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0.0011 0.0010 0.0009 0.0008 0.0007
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91 H 9 S -0.228620 -0.300378 0.136337 0.382676 0.851572
|
|
92 H 9 S -1.960952 -2.747280 2.038825 0.434043 0.159889
|
|
93 H 9 X -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
94 H 9 Y -0.544108 -0.207350 -0.380524 0.173207 0.595209
|
|
95 H 9 Z 0.358652 -0.107872 -0.313928 -0.364247 -0.769328
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 22.91 TOTAL CPU TIME = 61.0 ( 1.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 61.8 SECONDS, CPU UTILIZATION IS 98.63%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 11989944
|
|
MEMORY REQUIRED FOR XINTRIPL= 11832696
|
|
MEMORY REQUIRED FOR XINTRIH= 7454088
|
|
MEMORY REQUIRED FOR DEN12CR= 1754064 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 20706975 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -229.3782852414
|
|
|
|
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
|
|
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
|
|
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
|
|
418, 463 (2005)]
|
|
|
|
GROUND STATE CR-CC(2,3),A CORRECTION -0.025356, TOTAL E= -229.4036412228
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.024007, TOTAL E= -229.4022919444
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.029238, TOTAL E= -229.4075232310
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.029211, TOTAL E= -229.4074963565
|
|
|
|
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
|
|
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
|
|
|
|
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
|
|
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
|
|
|
|
GROUND STATE CR-CCSD(T)IA CORRECTION -0.018022, TOTAL E= -229.3963072618
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.016991, TOTAL E= -229.3952763911
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.020974, TOTAL E= -229.3992591241
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.020953, TOTAL E= -229.3992383353
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.019288, TOTAL E= -229.3975727516
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.018255, TOTAL E= -229.3965400882
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.022244, TOTAL E= -229.4005297335
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.022224, TOTAL E= -229.4005089082
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -229.3782852414 CORR.E= -0.7349726589
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -229.4036412228 CORR.E= -0.7603286403
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -229.4074963565 CORR.E= -0.7641837740
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 56.8
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 56.79 TOTAL CPU TIME = 117.8 ( 2.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.22%
|
|
|
|
--------------------------------------
|
|
CCSD PROPERTIES...FOR THE GROUND STATE
|
|
USING THE EXPECTATION VALUE DENSITY
|
|
--------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00382 1.87022
|
|
2 C 1 S 0.67695 0.49258
|
|
3 C 1 S 0.41152 0.27361
|
|
4 C 1 X 0.62867 0.57692
|
|
5 C 1 Y 0.65268 0.58010
|
|
6 C 1 Z 0.71494 0.63378
|
|
7 C 1 X 0.41437 0.44165
|
|
8 C 1 Y 0.10910 0.28704
|
|
9 C 1 Z 0.12675 0.27926
|
|
10 C 1 XX 0.02626 0.09076
|
|
11 C 1 YY 0.01812 0.19365
|
|
12 C 1 ZZ 0.01688 0.19426
|
|
13 C 1 XY 0.02510 0.02827
|
|
14 C 1 XZ 0.05167 0.05316
|
|
15 C 1 YZ 0.00000 0.10586
|
|
16 C 2 S 2.00382 1.87022
|
|
17 C 2 S 0.67695 0.49258
|
|
18 C 2 S 0.41152 0.27361
|
|
19 C 2 X 0.62867 0.57692
|
|
20 C 2 Y 0.65268 0.58010
|
|
21 C 2 Z 0.71494 0.63378
|
|
22 C 2 X 0.41437 0.44165
|
|
23 C 2 Y 0.10910 0.28704
|
|
24 C 2 Z 0.12675 0.27926
|
|
25 C 2 XX 0.02626 0.09076
|
|
26 C 2 YY 0.01812 0.19365
|
|
27 C 2 ZZ 0.01688 0.19426
|
|
28 C 2 XY 0.02510 0.02827
|
|
29 C 2 XZ 0.05167 0.05316
|
|
30 C 2 YZ 0.00000 0.10586
|
|
31 C 3 S 2.00440 1.86718
|
|
32 C 3 S 0.66256 0.48038
|
|
33 C 3 S 0.45084 0.27218
|
|
34 C 3 X 0.60427 0.54427
|
|
35 C 3 Y 0.71519 0.62978
|
|
36 C 3 Z 0.73717 0.64716
|
|
37 C 3 X 0.44114 0.45709
|
|
38 C 3 Y 0.20012 0.31775
|
|
39 C 3 Z 0.16283 0.32854
|
|
40 C 3 XX 0.02054 0.09002
|
|
41 C 3 YY 0.01322 0.17685
|
|
42 C 3 ZZ 0.01593 0.19370
|
|
43 C 3 XY 0.01493 0.03183
|
|
44 C 3 XZ 0.02717 0.02658
|
|
45 C 3 YZ 0.00000 0.07239
|
|
46 C 4 S 2.00440 1.86718
|
|
47 C 4 S 0.66256 0.48038
|
|
48 C 4 S 0.45084 0.27218
|
|
49 C 4 X 0.60427 0.54427
|
|
50 C 4 Y 0.71519 0.62978
|
|
51 C 4 Z 0.73717 0.64716
|
|
52 C 4 X 0.44114 0.45709
|
|
53 C 4 Y 0.20012 0.31775
|
|
54 C 4 Z 0.16283 0.32854
|
|
55 C 4 XX 0.02054 0.09002
|
|
56 C 4 YY 0.01322 0.17685
|
|
57 C 4 ZZ 0.01593 0.19370
|
|
58 C 4 XY 0.01493 0.03183
|
|
59 C 4 XZ 0.02717 0.02658
|
|
60 C 4 YZ 0.00000 0.07239
|
|
61 O 5 S 2.00278 1.90420
|
|
62 O 5 S 0.85152 0.61017
|
|
63 O 5 S 0.87582 0.44197
|
|
64 O 5 X 0.99272 0.94428
|
|
65 O 5 Y 0.81435 0.73612
|
|
66 O 5 Z 0.99901 0.94710
|
|
67 O 5 X 0.65389 0.64419
|
|
68 O 5 Y 0.37914 0.44893
|
|
69 O 5 Z 0.59409 0.61448
|
|
70 O 5 XX 0.00690 0.17375
|
|
71 O 5 YY 0.00640 0.18656
|
|
72 O 5 ZZ 0.00805 0.17923
|
|
73 O 5 XY 0.00654 0.01238
|
|
74 O 5 XZ 0.01321 0.00654
|
|
75 O 5 YZ 0.00000 0.01934
|
|
76 H 6 S 0.74892 0.58626
|
|
77 H 6 S 0.18388 0.24787
|
|
78 H 6 X 0.00872 0.02335
|
|
79 H 6 Y 0.01801 0.03920
|
|
80 H 6 Z 0.00823 0.02002
|
|
81 H 7 S 0.74892 0.58626
|
|
82 H 7 S 0.18388 0.24787
|
|
83 H 7 X 0.00872 0.02335
|
|
84 H 7 Y 0.01801 0.03920
|
|
85 H 7 Z 0.00823 0.02002
|
|
86 H 8 S 0.74717 0.57854
|
|
87 H 8 S 0.20090 0.25045
|
|
88 H 8 X 0.00837 0.02216
|
|
89 H 8 Y 0.01118 0.02732
|
|
90 H 8 Z 0.01528 0.03338
|
|
91 H 9 S 0.74717 0.57854
|
|
92 H 9 S 0.20090 0.25045
|
|
93 H 9 X 0.00837 0.02216
|
|
94 H 9 Y 0.01118 0.02732
|
|
95 H 9 Z 0.01528 0.03338
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.8859064
|
|
2 -0.1880491 4.8859064
|
|
3 0.4898293 -0.0452466 4.9709279
|
|
4 -0.0452466 0.4898293 0.3984589 4.9709279
|
|
5 0.3640904 0.3640904 -0.0654573 -0.0654573 7.6358302
|
|
6 0.3987123 0.0017922 -0.0399206 0.0057419 -0.0177298
|
|
7 0.0017922 0.3987123 0.0057419 -0.0399206 -0.0177298
|
|
8 -0.0387427 0.0085297 0.3935020 -0.0375421 0.0033943
|
|
9 0.0085297 -0.0387427 -0.0375421 0.3935020 0.0033943
|
|
|
|
6 7 8 9
|
|
|
|
6 0.6221778
|
|
7 -0.0003717 0.6221778
|
|
8 -0.0025190 -0.0001137 0.6607245
|
|
9 -0.0001137 -0.0025190 -0.0043302 0.6607245
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.876822 0.123178 6.101124 -0.101124
|
|
2 C 5.876822 0.123178 6.101124 -0.101124
|
|
3 C 6.070293 -0.070293 6.135693 -0.135693
|
|
4 C 6.070293 -0.070293 6.135693 -0.135693
|
|
5 O 8.204425 -0.204425 7.869235 0.130765
|
|
6 H 0.967769 0.032231 0.916707 0.083293
|
|
7 H 0.967769 0.032231 0.916707 0.083293
|
|
8 H 0.982903 0.017097 0.911858 0.088142
|
|
9 H 0.982903 0.017097 0.911858 0.088142
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88
|
|
2 C 3.09 2.65 0.14 0.00 0.00 0.00 0.00 5.88
|
|
3 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07
|
|
4 C 3.12 2.86 0.09 0.00 0.00 0.00 0.00 6.07
|
|
5 O 3.73 4.43 0.04 0.00 0.00 0.00 0.00 8.20
|
|
6 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
|
|
-------------------------------
|
|
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 0.050 1 3 1.357 1.534 1 5 1.362 1.076
|
|
1 6 1.074 0.947 2 4 1.357 1.534 2 5 1.362 1.076
|
|
2 7 1.074 0.947 3 4 1.432 1.199 3 8 1.074 0.935
|
|
4 9 1.074 0.935
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.971 3.613 0.358
|
|
2 C 3.971 3.613 0.358
|
|
3 C 4.055 3.698 0.356
|
|
4 C 4.055 3.698 0.356
|
|
5 O 2.626 2.254 0.372
|
|
6 H 1.014 0.951 0.063
|
|
7 H 1.014 0.951 0.063
|
|
8 H 1.004 0.940 0.064
|
|
9 H 1.004 0.940 0.064
|
|
|
|
---------------------
|
|
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 0.502498 0.502498
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 117.8 ( 2.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 118.7 SECONDS, CPU UTILIZATION IS 99.19%
|
|
36927317 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:36:34 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 110.644 + 7.142 = 117.786
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-5.local were:
|
|
-rw-rw-r-- 1 scemama scemama 491816 Jul 26 16:36 /state/partition1/1174834/furan.dat
|
|
-rw-rw-r-- 1 scemama scemama 993 Jul 26 16:34 /state/partition1/1174834/furan.F05
|
|
-rw-rw-r-- 1 scemama scemama 63185616 Jul 26 16:34 /state/partition1/1174834/furan.F08
|
|
-rw-rw-r-- 1 scemama scemama 20911104 Jul 26 16:34 /state/partition1/1174834/furan.F09
|
|
-rw-rw-r-- 1 scemama scemama 2421280 Jul 26 16:36 /state/partition1/1174834/furan.F10
|
|
-rw-rw-r-- 1 scemama scemama 4015616 Jul 26 16:35 /state/partition1/1174834/furan.F70
|
|
-rw-rw-r-- 1 scemama scemama 70162560 Jul 26 16:35 /state/partition1/1174834/furan.F71
|
|
-rw-rw-r-- 1 scemama scemama 633028608 Jul 26 16:34 /state/partition1/1174834/furan.F72
|
|
-rw-rw-r-- 1 scemama scemama 52416 Jul 26 16:35 /state/partition1/1174834/furan.F73
|
|
-rw-rw-r-- 1 scemama scemama 98122752 Jul 26 16:35 /state/partition1/1174834/furan.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:34 /state/partition1/1174834/furan.F75
|
|
-rw-rw-r-- 1 scemama scemama 6327360 Jul 26 16:35 /state/partition1/1174834/furan.F76
|
|
-rw-rw-r-- 1 scemama scemama 194088960 Jul 26 16:35 /state/partition1/1174834/furan.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F81
|
|
-rw-rw-r-- 1 scemama scemama 7008768 Jul 26 16:35 /state/partition1/1174834/furan.F82
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F83
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F84
|
|
-rw-rw-r-- 1 scemama scemama 685464 Jul 26 16:35 /state/partition1/1174834/furan.F85
|
|
-rw-rw-r-- 1 scemama scemama 214990848 Jul 26 16:35 /state/partition1/1174834/furan.F86
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F87
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F88
|
|
-rw-rw-r-- 1 scemama scemama 7016256 Jul 26 16:35 /state/partition1/1174834/furan.F89
|
|
-rw-rw-r-- 1 scemama scemama 663552 Jul 26 16:35 /state/partition1/1174834/furan.F90
|
|
-rw-rw-r-- 1 scemama scemama 2156544 Jul 26 16:35 /state/partition1/1174834/furan.F91
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F92
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F93
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:35 /state/partition1/1174834/furan.F94
|
|
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F95
|
|
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F96
|
|
-rw-rw-r-- 1 scemama scemama 14032512 Jul 26 16:35 /state/partition1/1174834/furan.F97
|
|
-rw-rw-r-- 1 scemama scemama 37440 Jul 26 16:35 /state/partition1/1174834/furan.F98
|
|
-rw-rw-r-- 1 scemama scemama 35043840 Jul 26 16:35 /state/partition1/1174834/furan.F99
|