7235 lines
465 KiB
Plaintext
7235 lines
465 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-9.local
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under operating system Linux at Mon Jul 26 16:48:05 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-9
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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/partition1/1174851
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GAMESS supplementary output files will be written to /state/partition1/1174851
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Copying input file benzene.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 benzene
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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 16:48:06 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=400000000
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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>benzene
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 1.39250319 0.00000000
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INPUT CARD>C 6.0 -1.20594314 0.69625160 0.00000000
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INPUT CARD>C 6.0 -1.20594314 -0.69625160 0.00000000
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INPUT CARD>C 6.0 0.00000000 -1.39250319 0.00000000
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INPUT CARD>C 6.0 1.20594314 -0.69625160 0.00000000
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INPUT CARD>C 6.0 1.20594314 0.69625160 0.00000000
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INPUT CARD>H 1.0 -2.14171677 1.23652075 0.00000000
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INPUT CARD>H 1.0 -2.14171677 -1.23652075 0.00000000
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INPUT CARD>H 1.0 0.00000000 -2.47304151 0.00000000
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INPUT CARD>H 1.0 2.14171677 -1.23652075 0.00000000
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INPUT CARD>H 1.0 2.14171677 1.23652075 0.00000000
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INPUT CARD>H 1.0 0.00000000 2.47304151 0.00000000
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INPUT CARD> $END
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INPUT CARD>
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400000000 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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benzene
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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 2.6314494661 0.0000000000
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C 6.0 -2.2789020914 1.3157247425 0.0000000000
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C 6.0 -2.2789020914 -1.3157247425 0.0000000000
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C 6.0 0.0000000000 -2.6314494661 0.0000000000
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C 6.0 2.2789020914 -1.3157247425 0.0000000000
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C 6.0 2.2789020914 1.3157247425 0.0000000000
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H 1.0 -4.0472578386 2.3366853956 0.0000000000
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H 1.0 -4.0472578386 -2.3366853956 0.0000000000
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H 1.0 0.0000000000 -4.6733708102 0.0000000000
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H 1.0 4.0472578386 -2.3366853956 0.0000000000
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H 1.0 4.0472578386 2.3366853956 0.0000000000
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H 1.0 0.0000000000 4.6733708102 0.0000000000
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 C
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1 C 0.0000000 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 *
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2 C 1.3925032 * 0.0000000 1.3925032 * 2.4118863 * 2.7850064 *
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3 C 2.4118863 * 1.3925032 * 0.0000000 1.3925032 * 2.4118863 *
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4 C 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000 1.3925032 *
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5 C 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 * 0.0000000
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6 C 1.3925032 * 2.4118863 * 2.7850064 * 2.4118863 * 1.3925032 *
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7 H 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447
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8 H 3.3909759 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759
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9 H 3.8655447 3.3909759 2.1473894 * 1.0805383 * 2.1473894 *
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10 H 3.3909759 3.8655447 3.3909759 2.1473894 * 1.0805383 *
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11 H 2.1473894 * 3.3909759 3.8655447 3.3909759 2.1473894 *
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12 H 1.0805383 * 2.1473894 * 3.3909759 3.8655447 3.3909759
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6 C 7 H 8 H 9 H 10 H
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1 C 1.3925032 * 2.1473894 * 3.3909759 3.8655447 3.3909759
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2 C 2.4118863 * 1.0805383 * 2.1473894 * 3.3909759 3.8655447
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3 C 2.7850064 * 2.1473894 * 1.0805383 * 2.1473894 * 3.3909759
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4 C 2.4118863 * 3.3909759 2.1473894 * 1.0805383 * 2.1473894 *
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5 C 1.3925032 * 3.8655447 3.3909759 2.1473894 * 1.0805383 *
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6 C 0.0000000 3.3909759 3.8655447 3.3909759 2.1473894 *
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7 H 3.3909759 0.0000000 2.4730415 * 4.2834335 4.9460830
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8 H 3.8655447 2.4730415 * 0.0000000 2.4730415 * 4.2834335
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9 H 3.3909759 4.2834335 2.4730415 * 0.0000000 2.4730415 *
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10 H 2.1473894 * 4.9460830 4.2834335 2.4730415 * 0.0000000
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11 H 1.0805383 * 4.2834335 4.9460830 4.2834335 2.4730415 *
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12 H 2.1473894 * 2.4730415 * 4.2834335 4.9460830 4.2834335
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11 H 12 H
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1 C 2.1473894 * 1.0805383 *
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2 C 3.3909759 2.1473894 *
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3 C 3.8655447 3.3909759
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4 C 3.3909759 3.8655447
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5 C 2.1473894 * 3.3909759
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6 C 1.0805383 * 2.1473894 *
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7 H 4.2834335 2.4730415 *
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8 H 4.9460830 4.2834335
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9 H 4.2834335 4.9460830
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10 H 2.4730415 * 4.2834335
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11 H 0.0000000 2.4730415 *
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12 H 2.4730415 * 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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C
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25 S 89 6665.0000000 0.000691583963
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25 S 90 1000.0000000 0.005325796153
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25 S 91 228.0000000 0.027060721042
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25 S 92 64.7100000 0.101656846141
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25 S 93 21.0600000 0.274574823617
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25 S 94 7.4950000 0.448294318924
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25 S 95 2.7970000 0.284902610715
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25 S 96 0.5215000 0.015194859206
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26 S 97 6665.0000000 -0.000293269653
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26 S 98 1000.0000000 -0.002318035474
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26 S 99 228.0000000 -0.011499786039
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26 S 100 64.7100000 -0.046826727010
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26 S 101 21.0600000 -0.128466168750
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26 S 102 7.4950000 -0.301266272463
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26 S 103 2.7970000 -0.255630702330
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26 S 104 0.5215000 1.093793361012
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27 S 105 0.1596000 1.000000000000
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28 P 106 9.4390000 0.056979251590
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28 P 107 2.0020000 0.313207211501
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28 P 108 0.5456000 0.760376741738
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29 P 109 0.1517000 1.000000000000
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30 D 110 0.5500000 1.000000000000
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C
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31 S 111 6665.0000000 0.000691583963
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31 S 112 1000.0000000 0.005325796153
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31 S 113 228.0000000 0.027060721042
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31 S 114 64.7100000 0.101656846141
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31 S 115 21.0600000 0.274574823617
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31 S 116 7.4950000 0.448294318924
|
|
31 S 117 2.7970000 0.284902610715
|
|
31 S 118 0.5215000 0.015194859206
|
|
|
|
32 S 119 6665.0000000 -0.000293269653
|
|
32 S 120 1000.0000000 -0.002318035474
|
|
32 S 121 228.0000000 -0.011499786039
|
|
32 S 122 64.7100000 -0.046826727010
|
|
32 S 123 21.0600000 -0.128466168750
|
|
32 S 124 7.4950000 -0.301266272463
|
|
32 S 125 2.7970000 -0.255630702330
|
|
32 S 126 0.5215000 1.093793361012
|
|
|
|
33 S 127 0.1596000 1.000000000000
|
|
|
|
34 P 128 9.4390000 0.056979251590
|
|
34 P 129 2.0020000 0.313207211501
|
|
34 P 130 0.5456000 0.760376741738
|
|
|
|
35 P 131 0.1517000 1.000000000000
|
|
|
|
36 D 132 0.5500000 1.000000000000
|
|
|
|
H
|
|
|
|
37 S 133 13.0100000 0.033498726390
|
|
37 S 134 1.9620000 0.234800801174
|
|
37 S 135 0.4446000 0.813682957883
|
|
|
|
38 S 136 0.1220000 1.000000000000
|
|
|
|
39 P 137 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
40 S 138 13.0100000 0.033498726390
|
|
40 S 139 1.9620000 0.234800801174
|
|
40 S 140 0.4446000 0.813682957883
|
|
|
|
41 S 141 0.1220000 1.000000000000
|
|
|
|
42 P 142 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
43 S 143 13.0100000 0.033498726390
|
|
43 S 144 1.9620000 0.234800801174
|
|
43 S 145 0.4446000 0.813682957883
|
|
|
|
44 S 146 0.1220000 1.000000000000
|
|
|
|
45 P 147 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
46 S 148 13.0100000 0.033498726390
|
|
46 S 149 1.9620000 0.234800801174
|
|
46 S 150 0.4446000 0.813682957883
|
|
|
|
47 S 151 0.1220000 1.000000000000
|
|
|
|
48 P 152 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
49 S 153 13.0100000 0.033498726390
|
|
49 S 154 1.9620000 0.234800801174
|
|
49 S 155 0.4446000 0.813682957883
|
|
|
|
50 S 156 0.1220000 1.000000000000
|
|
|
|
51 P 157 0.7270000 1.000000000000
|
|
|
|
H
|
|
|
|
52 S 158 13.0100000 0.033498726390
|
|
52 S 159 1.9620000 0.234800801174
|
|
52 S 160 0.4446000 0.813682957883
|
|
|
|
53 S 161 0.1220000 1.000000000000
|
|
|
|
54 P 162 0.7270000 1.000000000000
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 54
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 120
|
|
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
|
|
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
|
|
NUMBER OF ELECTRONS = 42
|
|
CHARGE OF MOLECULE = 0
|
|
SPIN MULTIPLICITY = 1
|
|
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
|
|
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
|
|
TOTAL NUMBER OF ATOMS = 12
|
|
THE NUCLEAR REPULSION ENERGY IS 203.8798333247
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-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= 400000000 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= 400000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 120 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
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 114
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 114
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 11.11%
|
|
|
|
********************
|
|
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 16.67%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 118512 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 120
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 114
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91881 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 7260 INTEGRALS, T= 0.00
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14880
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8584
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3991
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12458
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11546
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7885
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6406
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6983
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =11854
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3700
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14164
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 20
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 5669
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14989
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 201
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 98
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 137 INTLOC = 4248
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 145 INTLOC = 2335
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 153 INTLOC = 7908
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 162 INTLOC = 4067
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 188 INTLOC = 5980
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 217 INTLOC = 6783
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 284 INTLOC =10622
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 298 INTLOC = 3337
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 312 INTLOC = 9687
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC = 522
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 367 INTLOC =11976
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =10527
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 430 INTLOC = 5065
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 447 INTLOC =12543
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 467 INTLOC = 2600
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 515 INTLOC =10797
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 535 INTLOC = 3985
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 557 INTLOC =11382
|
|
II,JST,KST,LST = 49 1 1 1 NREC = 612 INTLOC =11048
|
|
II,JST,KST,LST = 50 1 1 1 NREC = 634 INTLOC = 7431
|
|
II,JST,KST,LST = 51 1 1 1 NREC = 660 INTLOC = 1921
|
|
II,JST,KST,LST = 52 1 1 1 NREC = 720 INTLOC = 1682
|
|
II,JST,KST,LST = 53 1 1 1 NREC = 744 INTLOC = 7877
|
|
II,JST,KST,LST = 54 1 1 1 NREC = 773 INTLOC = 3134
|
|
SCHWARZ INEQUALITY TEST SKIPPED 60516 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 12571452
|
|
839 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 3.33 TOTAL CPU TIME = 3.4 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 97.12%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 203.8798333247
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1953 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 140292 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -230.2071863644 -230.2071863644 0.178450840 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -230.6890921557 -0.4819057913 0.053548684 0.059215544 0.000000000 0.000000000
|
|
3 2 0 -230.7175946207 -0.0285024649 0.012697033 0.020006284 0.000000000 0.000000000
|
|
4 3 0 -230.7221414546 -0.0045468339 0.002970304 0.002857716 0.000000000 0.000000000
|
|
5 4 0 -230.7222425925 -0.0001011379 0.000732290 0.000352123 0.000000000 0.000000000
|
|
6 5 0 -230.7222449039 -0.0000023114 0.000134177 0.000075893 0.000000000 0.000000000
|
|
7 6 0 -230.7222449797 -0.0000000758 0.000013504 0.000007103 0.000000000 0.000000000
|
|
8 7 0 -230.7222449810 -0.0000000013 0.000001862 0.000001029 0.000000000 0.000000000
|
|
9 8 0 -230.7222449811 -0.0000000000 0.000000305 0.000000157 0.000000000 0.000000000
|
|
10 9 0 -230.7222449811 -0.0000000000 0.000000057 0.000000023 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -230.7222449811 AFTER 10 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-11.2379 -11.2373 -11.2373 -11.2361 -11.2361
|
|
A A A A A
|
|
1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976
|
|
2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449
|
|
3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467
|
|
4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058
|
|
5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603
|
|
8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110
|
|
11 C 1 YY 0.000107 0.000092 -0.000034 -0.000264 -0.000163
|
|
12 C 1 ZZ -0.000064 -0.000072 0.000026 0.000441 0.000273
|
|
13 C 1 XY 0.000000 0.000002 0.000006 0.000073 -0.000118
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.408811 0.099145 -0.569908 -0.018168 0.578484
|
|
17 C 2 S 0.001453 0.000426 -0.002450 -0.000086 0.002748
|
|
18 C 2 S -0.001867 -0.000799 0.004592 0.000207 -0.006577
|
|
19 C 2 X -0.000077 -0.000030 0.000043 0.000035 -0.000041
|
|
20 C 2 Y 0.000045 -0.000034 -0.000034 0.000058 0.000026
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.000206 0.000696 0.000447 -0.000313 -0.001337
|
|
23 C 2 Y -0.000119 0.001333 0.000044 -0.000638 0.000746
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.000070 0.000007 -0.000068 0.000095 0.000288
|
|
26 C 2 YY -0.000006 0.000006 -0.000008 -0.000111 0.000230
|
|
27 C 2 ZZ -0.000064 -0.000013 0.000076 0.000016 -0.000518
|
|
28 C 2 XY -0.000075 -0.000013 0.000059 0.000071 -0.000049
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.408811 -0.443982 -0.370816 0.510066 -0.273508
|
|
32 C 3 S 0.001453 -0.001909 -0.001594 0.002423 -0.001299
|
|
33 C 3 S -0.001867 0.003577 0.002988 -0.005799 0.003110
|
|
34 C 3 X -0.000077 0.000051 0.000013 -0.000021 0.000050
|
|
35 C 3 Y -0.000045 -0.000004 0.000047 -0.000049 -0.000040
|
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64 C 5 X 0.000077 -0.000030 0.000043 -0.000035 0.000041
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109 H 10 Y -0.000067 0.000017 -0.000118 -0.000002 -0.000200
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113 H 11 X 0.000116 0.000160 0.000131 0.000302 -0.000167
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114 H 11 Y 0.000067 0.000090 0.000079 0.000180 -0.000087
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118 H 12 X 0.000000 -0.000001 -0.000003 -0.000005 0.000008
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120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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6 7 8 9 10
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-11.2356 -1.1495 -1.0138 -1.0138 -0.8223
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A A A A A
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1 C 1 S -0.409420 -0.011945 0.017993 -0.001504 0.000153
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2 C 1 S -0.002161 0.179838 -0.246439 0.020593 -0.002874
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3 C 1 S 0.007747 0.099387 -0.147002 0.012284 -0.002350
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4 C 1 X 0.000000 0.000000 -0.009716 -0.116268 -0.206108
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5 C 1 Y -0.000011 -0.064917 0.031289 -0.002615 -0.000864
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6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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7 C 1 X -0.000000 0.000000 -0.003639 -0.043549 -0.060617
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8 C 1 Y -0.002708 -0.012075 0.021948 -0.001834 0.000099
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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10 C 1 XX -0.000190 0.009393 -0.013531 0.001131 -0.000059
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11 C 1 YY -0.000378 -0.000367 0.003637 -0.000304 0.000003
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12 C 1 ZZ 0.000568 -0.009026 0.009895 -0.000827 0.000055
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13 C 1 XY 0.000000 0.000000 0.001587 0.018997 0.015257
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17 C 2 S 0.002161 0.179838 -0.105385 0.223719 0.174389
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18 C 2 S -0.007747 0.099387 -0.062863 0.133449 0.142588
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19 C 2 X -0.000009 0.056220 -0.064362 -0.000261 0.004856
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20 C 2 Y 0.000005 -0.032459 -0.084718 -0.057261 0.113227
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21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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22 C 2 X -0.002345 0.010457 -0.027895 0.007944 0.020003
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23 C 2 Y 0.001354 -0.006038 -0.029545 -0.026090 0.022576
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24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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25 C 2 XX 0.000331 0.002073 -0.013214 -0.005498 0.006326
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26 C 2 YY 0.000237 0.006953 0.008983 0.014480 -0.002960
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27 C 2 ZZ -0.000568 -0.009026 0.004231 -0.008982 -0.003367
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28 C 2 XY -0.000094 0.004880 -0.012293 0.003731 0.005591
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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31 C 3 S -0.409420 -0.011945 -0.010299 -0.014831 0.009135
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32 C 3 S -0.002161 0.179838 0.141054 0.203126 -0.171516
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33 C 3 S 0.007747 0.099387 0.084139 0.121165 -0.140239
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34 C 3 X 0.000009 0.056220 0.063426 -0.010940 -0.008172
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35 C 3 Y 0.000005 0.032459 -0.074040 0.070527 0.117244
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36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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37 C 3 X 0.002345 0.010457 0.028827 0.003204 -0.020673
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38 C 3 Y 0.001354 0.006038 -0.024805 0.030632 0.023934
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39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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40 C 3 XX -0.000331 0.002073 0.012119 -0.007615 -0.006599
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41 C 3 YY -0.000237 0.006953 -0.006455 0.015770 0.003288
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42 C 3 ZZ 0.000568 -0.009026 -0.005663 -0.008156 0.003311
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43 C 3 XY -0.000094 -0.004880 -0.012742 -0.001639 0.005750
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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46 C 4 S 0.409420 -0.011945 -0.017993 0.001504 0.000153
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47 C 4 S 0.002161 0.179838 0.246439 -0.020593 -0.002874
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48 C 4 S -0.007747 0.099387 0.147002 -0.012284 -0.002350
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49 C 4 X 0.000000 -0.000000 -0.009716 -0.116268 0.206108
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50 C 4 Y -0.000011 0.064917 0.031289 -0.002615 0.000864
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51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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52 C 4 X -0.000000 -0.000000 -0.003639 -0.043549 0.060617
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53 C 4 Y -0.002708 0.012075 0.021948 -0.001834 -0.000099
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54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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55 C 4 XX 0.000190 0.009393 0.013531 -0.001131 -0.000059
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56 C 4 YY 0.000378 -0.000367 -0.003637 0.000304 0.000003
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57 C 4 ZZ -0.000568 -0.009026 -0.009895 0.000827 0.000055
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58 C 4 XY 0.000000 0.000000 -0.001587 -0.018997 0.015257
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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61 C 5 S -0.409420 -0.011945 -0.007694 0.016334 -0.009288
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62 C 5 S -0.002161 0.179838 0.105385 -0.223719 0.174389
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63 C 5 S 0.007747 0.099387 0.062863 -0.133449 0.142588
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64 C 5 X -0.000009 -0.056220 -0.064362 -0.000261 -0.004856
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65 C 5 Y 0.000005 0.032459 -0.084718 -0.057261 -0.113227
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66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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67 C 5 X -0.002345 -0.010457 -0.027895 0.007944 -0.020003
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68 C 5 Y 0.001354 0.006038 -0.029545 -0.026090 -0.022576
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69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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70 C 5 XX -0.000331 0.002073 0.013214 0.005498 0.006326
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71 C 5 YY -0.000237 0.006953 -0.008983 -0.014480 -0.002960
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72 C 5 ZZ 0.000568 -0.009026 -0.004231 0.008982 -0.003367
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73 C 5 XY 0.000094 0.004880 0.012293 -0.003731 0.005591
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74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 C 6 S 0.409420 -0.011945 0.010299 0.014831 0.009135
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77 C 6 S 0.002161 0.179838 -0.141054 -0.203126 -0.171516
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78 C 6 S -0.007747 0.099387 -0.084139 -0.121165 -0.140239
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79 C 6 X 0.000009 -0.056220 0.063426 -0.010940 0.008172
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80 C 6 Y 0.000005 -0.032459 -0.074040 0.070527 -0.117244
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81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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82 C 6 X 0.002345 -0.010457 0.028827 0.003204 0.020673
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83 C 6 Y 0.001354 -0.006038 -0.024805 0.030632 -0.023934
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84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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85 C 6 XX 0.000331 0.002073 -0.012119 0.007615 -0.006599
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86 C 6 YY 0.000237 0.006953 0.006455 -0.015770 0.003288
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87 C 6 ZZ -0.000568 -0.009026 0.005663 0.008156 0.003311
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88 C 6 XY 0.000094 -0.004880 0.012742 0.001639 0.005750
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89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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91 H 7 S -0.000390 0.047497 -0.045345 0.096262 0.136967
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92 H 7 S -0.000179 0.000686 -0.005646 0.011985 0.029620
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93 H 7 X -0.000294 0.007297 -0.007133 0.011574 0.014446
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94 H 7 Y 0.000170 -0.004213 0.000942 -0.008179 -0.006189
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95 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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96 H 8 S 0.000390 0.047497 0.060693 0.087401 -0.134711
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97 H 8 S 0.000179 0.000686 0.007557 0.010882 -0.029132
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98 H 8 X 0.000294 0.007297 0.008955 0.010230 -0.014270
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99 H 8 Y 0.000170 0.004213 0.002286 0.007909 -0.005978
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100 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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101 H 9 S -0.000390 0.047497 0.106038 -0.008861 -0.002257
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102 H 9 S -0.000179 0.000686 0.013203 -0.001103 -0.000488
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103 H 9 X 0.000000 0.000000 -0.000253 -0.003030 0.003821
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104 H 9 Y -0.000339 0.008426 0.015546 -0.001299 -0.000257
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105 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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106 H 10 S 0.000390 0.047497 0.045345 -0.096262 0.136967
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107 H 10 S 0.000179 0.000686 0.005646 -0.011985 0.029620
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108 H 10 X -0.000294 -0.007297 -0.007133 0.011574 -0.014446
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109 H 10 Y 0.000170 0.004213 0.000942 -0.008179 0.006189
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110 H 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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111 H 11 S -0.000390 0.047497 -0.060693 -0.087401 -0.134711
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112 H 11 S -0.000179 0.000686 -0.007557 -0.010882 -0.029132
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113 H 11 X 0.000294 -0.007297 0.008955 0.010230 0.014270
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114 H 11 Y 0.000170 -0.004213 0.002286 0.007909 0.005978
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115 H 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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116 H 12 S 0.000390 0.047497 -0.106038 0.008861 -0.002257
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117 H 12 S 0.000179 0.000686 -0.013203 0.001103 -0.000488
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118 H 12 X 0.000000 0.000000 -0.000253 -0.003030 -0.003821
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119 H 12 Y -0.000339 -0.008426 0.015546 -0.001299 0.000257
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120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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11 12 13 14 15
|
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-0.8223 -0.7070 -0.6417 -0.6158 -0.5853
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A A A A A
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1 C 1 S -0.010637 0.003647 -0.006712 0.000000 -0.000397
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2 C 1 S 0.199708 -0.011220 0.111342 0.000000 -0.044467
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3 C 1 S 0.163290 -0.028613 0.153449 0.000000 -0.063989
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4 C 1 X -0.002966 0.000000 -0.000000 0.276750 -0.008842
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5 C 1 Y 0.060018 -0.189641 0.127999 -0.000000 0.289333
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6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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7 C 1 X -0.000872 -0.000000 0.000000 0.096206 0.000098
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8 C 1 Y -0.006912 -0.062773 0.011640 -0.000000 0.114037
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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10 C 1 XX 0.004071 -0.003588 -0.021869 0.000000 -0.007671
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11 C 1 YY -0.000216 0.005061 0.020755 0.000000 0.006646
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12 C 1 ZZ -0.003856 -0.001473 0.001114 -0.000000 0.001025
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13 C 1 XY 0.000220 0.000000 -0.000000 -0.010120 0.002091
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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16 C 2 S 0.005186 0.003647 0.006712 -0.000000 -0.000164
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17 C 2 S -0.097366 -0.011220 -0.111342 -0.000000 -0.018327
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18 C 2 S -0.079610 -0.028613 -0.153449 0.000000 -0.026373
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19 C 2 X 0.115329 0.164234 0.110851 -0.138375 -0.143222
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20 C 2 Y 0.141235 -0.094820 -0.064000 -0.239673 -0.009573
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21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 0.023548 0.054363 0.010080 -0.048103 -0.040262
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23 C 2 Y 0.047525 -0.031386 -0.005820 -0.083317 0.024264
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24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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25 C 2 XX 0.009575 0.002899 -0.010099 -0.007590 -0.012905
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26 C 2 YY -0.011454 -0.001426 0.011213 0.007590 0.012483
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27 C 2 ZZ 0.001880 -0.001473 -0.001114 -0.000000 0.000422
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28 C 2 XY 0.005616 -0.004325 0.021312 -0.005060 -0.012396
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.005451 0.003647 -0.006712 -0.000000 0.000234
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32 C 3 S -0.102343 -0.011220 0.111342 -0.000000 0.026140
|
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33 C 3 S -0.083680 -0.028613 0.153449 0.000000 0.037616
|
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34 C 3 X 0.115142 0.164234 -0.110851 -0.138375 0.182829
|
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35 C 3 Y -0.137918 0.094820 -0.064000 0.239673 0.023503
|
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36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y -0.046856 0.031386 -0.005820 0.083317 0.034198
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48 C 4 S 0.163290 -0.028613 -0.153449 -0.000000 0.063989
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49 C 4 X 0.002966 -0.000000 -0.000000 0.276750 -0.008842
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50 C 4 Y -0.060018 0.189641 0.127999 -0.000000 0.289333
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51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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52 C 4 X 0.000872 0.000000 0.000000 0.096206 0.000098
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53 C 4 Y 0.006912 0.062773 0.011640 -0.000000 0.114037
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54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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55 C 4 XX 0.004071 -0.003588 0.021869 0.000000 0.007671
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56 C 4 YY -0.000216 0.005061 -0.020755 -0.000000 -0.006646
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57 C 4 ZZ -0.003856 -0.001473 -0.001114 0.000000 -0.001025
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58 C 4 XY 0.000220 0.000000 0.000000 0.010120 -0.002091
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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61 C 5 S 0.005186 0.003647 -0.006712 0.000000 0.000164
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62 C 5 S -0.097366 -0.011220 0.111342 0.000000 0.018327
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63 C 5 S -0.079610 -0.028613 0.153449 -0.000000 0.026373
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64 C 5 X -0.115329 -0.164234 0.110851 -0.138375 -0.143222
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65 C 5 Y -0.141235 0.094820 -0.064000 -0.239673 -0.009573
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66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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67 C 5 X -0.023548 -0.054363 0.010080 -0.048103 -0.040262
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68 C 5 Y -0.047525 0.031386 -0.005820 -0.083317 0.024264
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69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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70 C 5 XX 0.009575 0.002899 0.010099 0.007590 0.012905
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71 C 5 YY -0.011454 -0.001426 -0.011213 -0.007590 -0.012483
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72 C 5 ZZ 0.001880 -0.001473 0.001114 0.000000 -0.000422
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78 C 6 S -0.083680 -0.028613 -0.153449 -0.000000 -0.037616
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79 C 6 X -0.115142 -0.164234 -0.110851 -0.138375 0.182829
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80 C 6 Y 0.137918 -0.094820 -0.064000 0.239673 0.023503
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81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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82 C 6 X -0.022962 -0.054363 -0.010080 -0.048103 0.057663
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83 C 6 Y 0.046856 -0.031386 -0.005820 0.083317 0.034198
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86 C 6 YY -0.011365 -0.001426 0.011213 -0.007590 0.010196
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93 H 7 X -0.005877 -0.011355 -0.011430 -0.002707 0.002890
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97 H 8 S -0.017383 -0.036710 0.072309 0.000000 -0.047211
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98 H 8 X -0.006290 -0.011355 0.011430 -0.002707 -0.005357
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99 H 8 Y -0.007421 -0.006556 0.006599 0.004689 -0.007815
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101 H 9 S 0.156853 -0.150255 -0.184914 0.000000 -0.222706
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102 H 9 S 0.033921 -0.036710 -0.072309 -0.000000 -0.080311
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104 H 9 Y 0.017870 -0.013112 -0.013198 0.000000 -0.014539
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106 H 10 S -0.076472 -0.150255 0.184914 -0.000000 -0.091787
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107 H 10 S -0.016538 -0.036710 0.072309 -0.000000 -0.033100
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108 H 10 X 0.005877 0.011355 -0.011430 -0.002707 0.002890
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109 H 10 Y -0.007246 -0.006556 0.006599 -0.004689 -0.006978
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112 H 11 S -0.017383 -0.036710 -0.072309 -0.000000 0.047211
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114 H 11 Y 0.007421 0.006556 0.006599 0.004689 -0.007815
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120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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16 17 18 19 20
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-0.5853 -0.4998 -0.4911 -0.4911 -0.3338
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A A A A A
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1 C 1 S 0.000040 0.000000 0.000007 -0.002703 0.000000
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2 C 1 S 0.004511 0.000000 0.000037 -0.014213 0.000000
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3 C 1 S 0.006491 0.000000 -0.000002 0.000592 0.000000
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4 C 1 X -0.087158 0.000000 0.256470 0.000667 0.000000
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5 C 1 Y -0.029351 0.000000 -0.000574 0.220508 0.000000
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6 C 1 Z 0.000000 0.215435 0.000000 0.000000 0.320590
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7 C 1 X 0.000963 0.000000 0.104091 0.000271 0.000000
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8 C 1 Y -0.011569 0.000000 -0.000231 0.088691 0.000000
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9 C 1 Z 0.000000 0.128221 0.000000 0.000000 0.258432
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10 C 1 XX 0.000778 0.000000 0.000076 -0.029069 0.000000
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11 C 1 YY -0.000674 0.000000 -0.000076 0.029088 0.000000
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12 C 1 ZZ -0.000104 0.000000 0.000000 -0.000019 0.000000
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13 C 1 XY 0.020608 0.000000 -0.021042 -0.000055 0.000000
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14 C 1 XZ 0.000000 -0.000000 0.000000 0.000000 0.000972
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16 C 2 S 0.000364 0.000000 -0.002344 0.001345 0.000000
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17 C 2 S 0.040765 0.000000 -0.012327 0.007074 0.000000
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18 C 2 S 0.058661 0.000000 0.000514 -0.000295 0.000000
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19 C 2 X 0.211749 0.000000 -0.229458 -0.016169 0.000000
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20 C 2 Y -0.163732 0.000000 -0.014928 -0.247520 0.000000
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21 C 2 Z 0.000000 0.215435 0.000000 0.000000 0.151368
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22 C 2 X 0.090735 0.000000 -0.092524 -0.006909 0.000000
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23 C 2 Y -0.051928 0.000000 -0.006407 -0.100258 0.000000
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24 C 2 Z 0.000000 0.128221 0.000000 0.000000 0.122020
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25 C 2 XX -0.009182 0.000000 0.004763 -0.020930 0.000000
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27 C 2 ZZ -0.000939 0.000000 -0.000017 0.000010 0.000000
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28 C 2 XY 0.002316 0.000000 -0.030458 0.005349 0.000000
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29 C 2 XZ 0.000000 0.013653 0.000000 0.000000 0.018543
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30 C 2 YZ 0.000000 -0.007882 0.000000 0.000000 0.020093
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31 C 3 S 0.000324 0.000000 0.002337 0.001358 0.000000
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32 C 3 S 0.036254 0.000000 0.012290 0.007138 0.000000
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33 C 3 S 0.052170 0.000000 -0.000512 -0.000298 0.000000
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34 C 3 X 0.178672 0.000000 0.229539 -0.014975 0.000000
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35 C 3 Y 0.162319 0.000000 -0.016215 0.247439 0.000000
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36 C 3 Z 0.000000 0.215435 0.000000 0.000000 -0.169222
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37 C 3 X 0.080801 0.000000 0.092559 -0.006427 0.000000
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38 C 3 Y 0.045997 0.000000 -0.006929 0.100223 0.000000
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39 C 3 Z 0.000000 0.128221 0.000000 0.000000 -0.136412
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40 C 3 XX -0.011586 0.000000 -0.004655 -0.020954 0.000000
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41 C 3 YY 0.012422 0.000000 0.004638 0.020944 0.000000
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42 C 3 ZZ -0.000835 0.000000 0.000017 0.000010 0.000000
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43 C 3 XY 0.000221 0.000000 -0.030429 -0.005507 0.000000
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44 C 3 XZ 0.000000 0.013653 0.000000 0.000000 -0.018671
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45 C 3 YZ 0.000000 0.007882 0.000000 0.000000 0.018896
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46 C 4 S -0.000040 0.000000 0.000007 -0.002703 0.000000
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47 C 4 S -0.004511 0.000000 0.000037 -0.014213 0.000000
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48 C 4 S -0.006491 0.000000 -0.000002 0.000592 0.000000
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49 C 4 X -0.087158 0.000000 -0.256470 -0.000667 0.000000
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50 C 4 Y -0.029351 0.000000 0.000574 -0.220508 0.000000
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51 C 4 Z 0.000000 0.215435 0.000000 0.000000 -0.320590
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52 C 4 X 0.000963 0.000000 -0.104091 -0.000271 0.000000
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53 C 4 Y -0.011569 0.000000 0.000231 -0.088691 0.000000
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54 C 4 Z 0.000000 0.128221 0.000000 0.000000 -0.258432
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55 C 4 XX -0.000778 0.000000 0.000076 -0.029069 0.000000
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56 C 4 YY 0.000674 0.000000 -0.000076 0.029088 0.000000
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57 C 4 ZZ 0.000104 0.000000 0.000000 -0.000019 0.000000
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58 C 4 XY -0.020608 0.000000 -0.021042 -0.000055 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000972
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60 C 4 YZ 0.000000 0.015765 0.000000 0.000000 -0.012733
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61 C 5 S -0.000364 0.000000 -0.002344 0.001345 0.000000
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62 C 5 S -0.040765 0.000000 -0.012327 0.007074 0.000000
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63 C 5 S -0.058661 0.000000 0.000514 -0.000295 0.000000
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64 C 5 X 0.211749 0.000000 0.229458 0.016169 0.000000
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65 C 5 Y -0.163732 0.000000 0.014928 0.247520 0.000000
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66 C 5 Z 0.000000 0.215435 0.000000 0.000000 -0.151368
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67 C 5 X 0.090735 0.000000 0.092524 0.006909 0.000000
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68 C 5 Y -0.051928 0.000000 0.006407 0.100258 0.000000
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69 C 5 Z 0.000000 0.128221 0.000000 0.000000 -0.122020
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70 C 5 XX 0.009182 0.000000 0.004763 -0.020930 0.000000
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71 C 5 YY -0.010121 0.000000 -0.004747 0.020920 0.000000
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72 C 5 ZZ 0.000939 0.000000 -0.000017 0.000010 0.000000
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73 C 5 XY -0.002316 0.000000 -0.030458 0.005349 0.000000
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74 C 5 XZ 0.000000 -0.013653 0.000000 0.000000 0.018543
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75 C 5 YZ 0.000000 0.007882 0.000000 0.000000 0.020093
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76 C 6 S -0.000324 0.000000 0.002337 0.001358 0.000000
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77 C 6 S -0.036254 0.000000 0.012290 0.007138 0.000000
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78 C 6 S -0.052170 0.000000 -0.000512 -0.000298 0.000000
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79 C 6 X 0.178672 0.000000 -0.229539 0.014975 0.000000
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80 C 6 Y 0.162319 0.000000 0.016215 -0.247439 0.000000
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81 C 6 Z 0.000000 0.215435 0.000000 0.000000 0.169222
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82 C 6 X 0.080801 0.000000 -0.092559 0.006427 0.000000
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83 C 6 Y 0.045997 0.000000 0.006929 -0.100223 0.000000
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84 C 6 Z 0.000000 0.128221 0.000000 0.000000 0.136412
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85 C 6 XX 0.011586 0.000000 -0.004655 -0.020954 0.000000
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86 C 6 YY -0.012422 0.000000 0.004638 0.020944 0.000000
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87 C 6 ZZ 0.000835 0.000000 0.000017 0.000010 0.000000
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88 C 6 XY -0.000221 0.000000 -0.030429 -0.005507 0.000000
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89 C 6 XZ 0.000000 -0.013653 0.000000 0.000000 -0.018671
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90 C 6 YZ 0.000000 -0.007882 0.000000 0.000000 0.018896
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91 H 7 S -0.204165 0.000000 0.190210 -0.109159 0.000000
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92 H 7 S -0.073625 0.000000 0.100222 -0.057516 0.000000
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93 H 7 X -0.012576 0.000000 0.005768 -0.008035 0.000000
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94 H 7 Y 0.004874 0.000000 -0.008041 -0.003569 0.000000
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95 H 7 Z 0.000000 0.007425 0.000000 0.000000 0.005710
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96 H 8 S -0.181572 0.000000 -0.189639 -0.110147 0.000000
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97 H 8 S -0.065477 0.000000 -0.099921 -0.058037 0.000000
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98 H 8 X -0.011740 0.000000 -0.005726 -0.008065 0.000000
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99 H 8 Y -0.003374 0.000000 -0.008059 0.003527 0.000000
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100 H 8 Z 0.000000 0.007425 0.000000 0.000000 -0.006384
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101 H 9 S 0.022592 0.000000 -0.000570 0.219306 0.000000
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102 H 9 S 0.008147 0.000000 -0.000301 0.115553 0.000000
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103 H 9 X -0.005015 0.000000 -0.008195 -0.000021 0.000000
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104 H 9 Y 0.001475 0.000000 -0.000027 0.010395 0.000000
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105 H 9 Z 0.000000 0.007425 0.000000 0.000000 -0.012094
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106 H 10 S 0.204165 0.000000 0.190210 -0.109159 0.000000
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107 H 10 S 0.073625 0.000000 0.100222 -0.057516 0.000000
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108 H 10 X -0.012576 0.000000 -0.005768 0.008035 0.000000
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109 H 10 Y 0.004874 0.000000 0.008041 0.003569 0.000000
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110 H 10 Z 0.000000 0.007425 0.000000 0.000000 -0.005710
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111 H 11 S 0.181572 0.000000 -0.189639 -0.110147 0.000000
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112 H 11 S 0.065477 0.000000 -0.099921 -0.058037 0.000000
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113 H 11 X -0.011740 0.000000 0.005726 0.008065 0.000000
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114 H 11 Y -0.003374 0.000000 0.008059 -0.003527 0.000000
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115 H 11 Z 0.000000 0.007425 0.000000 0.000000 0.006384
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116 H 12 S -0.022592 0.000000 -0.000570 0.219306 0.000000
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117 H 12 S -0.008147 0.000000 -0.000301 0.115553 0.000000
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118 H 12 X -0.005015 0.000000 0.008195 0.000021 0.000000
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119 H 12 Y 0.001475 0.000000 0.000027 -0.010395 0.000000
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120 H 12 Z 0.000000 0.007425 0.000000 0.000000 0.012094
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|
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21 22 23 24 25
|
|
-0.3338 0.1379 0.1379 0.1830 0.2203
|
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A A A A A
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1 C 1 S 0.000000 0.000000 0.000000 0.021984 -0.026686
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2 C 1 S 0.000000 0.000000 0.000000 -0.030987 0.018360
|
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3 C 1 S 0.000000 0.000000 0.000000 -0.583121 1.034115
|
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000320
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5 C 1 Y 0.000000 0.000000 0.000000 -0.094402 0.159381
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6 C 1 Z 0.010308 -0.011297 0.312797 0.000000 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.009403
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8 C 1 Y 0.000000 0.000000 0.000000 -0.281458 0.673593
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9 C 1 Z 0.008309 -0.021070 0.583419 0.000000 0.000000
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10 C 1 XX 0.000000 0.000000 0.000000 -0.009122 -0.003655
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11 C 1 YY 0.000000 0.000000 0.000000 0.003782 0.013009
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12 C 1 ZZ 0.000000 0.000000 0.000000 0.005340 -0.009353
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13 C 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000139
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14 C 1 XZ -0.030237 0.039262 0.001418 0.000000 0.000000
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15 C 1 YZ -0.000409 -0.000408 0.011301 0.000000 0.000000
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16 C 2 S 0.000000 0.000000 0.000000 0.021984 -0.012218
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17 C 2 S 0.000000 0.000000 0.000000 -0.030987 0.008406
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18 C 2 S 0.000000 0.000000 0.000000 -0.583121 0.473458
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19 C 2 X 0.000000 0.000000 0.000000 0.081755 -0.060267
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20 C 2 Y 0.000000 0.000000 0.000000 -0.047201 0.041556
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21 C 2 Z 0.282793 -0.265242 -0.166182 0.000000 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.243749 -0.353061
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23 C 2 Y 0.000000 0.000000 0.000000 -0.140729 0.005275
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24 C 2 Z 0.227963 -0.494721 -0.309957 0.000000 0.000000
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25 C 2 XX 0.000000 0.000000 0.000000 0.000556 0.002148
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26 C 2 YY 0.000000 0.000000 0.000000 -0.005896 0.002134
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27 C 2 ZZ 0.000000 0.000000 0.000000 0.005340 -0.004282
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28 C 2 XY 0.000000 0.000000 0.000000 -0.006452 -0.005082
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29 C 2 XZ 0.002589 -0.002131 0.021846 0.000000 0.000000
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30 C 2 YZ -0.017980 -0.022856 0.025831 0.000000 0.000000
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31 C 3 S 0.000000 0.000000 0.000000 0.021984 0.014468
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32 C 3 S 0.000000 0.000000 0.000000 -0.030987 -0.009954
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33 C 3 S 0.000000 0.000000 0.000000 -0.583121 -0.560657
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34 C 3 X 0.000000 0.000000 0.000000 0.081755 0.072066
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35 C 3 Y 0.000000 0.000000 0.000000 0.047201 0.047998
|
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36 C 3 Z 0.272485 0.276538 -0.146615 0.000000 0.000000
|
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37 C 3 X 0.000000 0.000000 0.000000 0.243749 0.397549
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38 C 3 Y 0.000000 0.000000 0.000000 0.140729 0.041817
|
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39 C 3 Z 0.219654 0.515791 -0.273462 0.000000 0.000000
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40 C 3 XX 0.000000 0.000000 0.000000 0.000556 -0.002998
|
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41 C 3 YY 0.000000 0.000000 0.000000 -0.005896 -0.002073
|
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42 C 3 ZZ 0.000000 0.000000 0.000000 0.005340 0.005071
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43 C 3 XY 0.000000 0.000000 0.000000 0.006452 -0.005715
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44 C 3 XZ 0.001392 0.000549 0.021943 0.000000 0.000000
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45 C 3 YZ 0.019233 -0.020933 -0.027412 0.000000 0.000000
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46 C 4 S 0.000000 0.000000 0.000000 0.021984 0.026686
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47 C 4 S 0.000000 0.000000 0.000000 -0.030987 -0.018360
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48 C 4 S 0.000000 0.000000 0.000000 -0.583121 -1.034115
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49 C 4 X 0.000000 0.000000 0.000000 -0.000000 0.000320
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50 C 4 Y 0.000000 0.000000 0.000000 0.094402 0.159381
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51 C 4 Z -0.010308 -0.011297 0.312797 0.000000 0.000000
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52 C 4 X 0.000000 0.000000 0.000000 -0.000000 -0.009403
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53 C 4 Y 0.000000 0.000000 0.000000 0.281458 0.673593
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54 C 4 Z -0.008309 -0.021070 0.583419 0.000000 0.000000
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55 C 4 XX 0.000000 0.000000 0.000000 -0.009122 0.003655
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56 C 4 YY 0.000000 0.000000 0.000000 0.003782 -0.013009
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57 C 4 ZZ 0.000000 0.000000 0.000000 0.005340 0.009353
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58 C 4 XY 0.000000 0.000000 0.000000 -0.000000 -0.000139
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59 C 4 XZ -0.030237 -0.039262 -0.001418 0.000000 0.000000
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60 C 4 YZ -0.000409 0.000408 -0.011301 0.000000 0.000000
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61 C 5 S 0.000000 0.000000 0.000000 0.021984 0.012218
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62 C 5 S 0.000000 0.000000 0.000000 -0.030987 -0.008406
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63 C 5 S 0.000000 0.000000 0.000000 -0.583121 -0.473458
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64 C 5 X 0.000000 0.000000 0.000000 -0.081755 -0.060267
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65 C 5 Y 0.000000 0.000000 0.000000 0.047201 0.041556
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66 C 5 Z -0.282793 -0.265242 -0.166182 0.000000 0.000000
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67 C 5 X 0.000000 0.000000 0.000000 -0.243749 -0.353061
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68 C 5 Y 0.000000 0.000000 0.000000 0.140729 0.005275
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69 C 5 Z -0.227963 -0.494721 -0.309957 0.000000 0.000000
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70 C 5 XX 0.000000 0.000000 0.000000 0.000556 -0.002148
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71 C 5 YY 0.000000 0.000000 0.000000 -0.005896 -0.002134
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72 C 5 ZZ 0.000000 0.000000 0.000000 0.005340 0.004282
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73 C 5 XY 0.000000 0.000000 0.000000 -0.006452 0.005082
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74 C 5 XZ 0.002589 0.002131 -0.021846 0.000000 0.000000
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75 C 5 YZ -0.017980 0.022856 -0.025831 0.000000 0.000000
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76 C 6 S 0.000000 0.000000 0.000000 0.021984 -0.014468
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77 C 6 S 0.000000 0.000000 0.000000 -0.030987 0.009954
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78 C 6 S 0.000000 0.000000 0.000000 -0.583121 0.560657
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79 C 6 X 0.000000 0.000000 0.000000 -0.081755 0.072066
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80 C 6 Y 0.000000 0.000000 0.000000 -0.047201 0.047998
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81 C 6 Z -0.272485 0.276538 -0.146615 0.000000 0.000000
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82 C 6 X 0.000000 0.000000 0.000000 -0.243749 0.397549
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83 C 6 Y 0.000000 0.000000 0.000000 -0.140729 0.041817
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84 C 6 Z -0.219654 0.515791 -0.273462 0.000000 0.000000
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85 C 6 XX 0.000000 0.000000 0.000000 0.000556 0.002998
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86 C 6 YY 0.000000 0.000000 0.000000 -0.005896 0.002073
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87 C 6 ZZ 0.000000 0.000000 0.000000 0.005340 -0.005071
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88 C 6 XY 0.000000 0.000000 0.000000 0.006452 0.005715
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89 C 6 XZ 0.001392 -0.000549 -0.021943 0.000000 0.000000
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90 C 6 YZ 0.019233 0.020933 0.027412 0.000000 0.000000
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91 H 7 S 0.000000 0.000000 0.000000 0.029145 -0.001650
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92 H 7 S 0.000000 0.000000 0.000000 0.761898 -0.608094
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93 H 7 X 0.000000 0.000000 0.000000 0.007055 -0.007345
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94 H 7 Y 0.000000 0.000000 0.000000 -0.004073 0.006999
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95 H 7 Z 0.010668 -0.014250 -0.008928 0.000000 0.000000
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96 H 8 S 0.000000 0.000000 0.000000 0.029145 0.001954
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97 H 8 S 0.000000 0.000000 0.000000 0.761898 0.720089
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98 H 8 X 0.000000 0.000000 0.000000 0.007055 0.008984
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99 H 8 Y 0.000000 0.000000 0.000000 0.004073 0.007794
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100 H 8 Z 0.010279 0.014857 -0.007877 0.000000 0.000000
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101 H 9 S 0.000000 0.000000 0.000000 0.029145 0.003603
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102 H 9 S 0.000000 0.000000 0.000000 0.761898 1.328183
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103 H 9 X 0.000000 0.000000 0.000000 -0.000000 0.000131
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104 H 9 Y 0.000000 0.000000 0.000000 0.008146 0.021538
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105 H 9 Z -0.000389 -0.000607 0.016805 0.000000 0.000000
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106 H 10 S 0.000000 0.000000 0.000000 0.029145 0.001650
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107 H 10 S 0.000000 0.000000 0.000000 0.761898 0.608094
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108 H 10 X 0.000000 0.000000 0.000000 -0.007055 -0.007345
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109 H 10 Y 0.000000 0.000000 0.000000 0.004073 0.006999
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110 H 10 Z -0.010668 -0.014250 -0.008928 0.000000 0.000000
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111 H 11 S 0.000000 0.000000 0.000000 0.029145 -0.001954
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112 H 11 S 0.000000 0.000000 0.000000 0.761898 -0.720089
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113 H 11 X 0.000000 0.000000 0.000000 -0.007055 0.008984
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114 H 11 Y 0.000000 0.000000 0.000000 -0.004073 0.007794
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115 H 11 Z -0.010279 0.014857 -0.007877 0.000000 0.000000
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116 H 12 S 0.000000 0.000000 0.000000 0.029145 -0.003603
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117 H 12 S 0.000000 0.000000 0.000000 0.761898 -1.328183
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118 H 12 X 0.000000 0.000000 0.000000 0.000000 0.000131
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119 H 12 Y 0.000000 0.000000 0.000000 -0.008146 0.021538
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120 H 12 Z 0.000389 -0.000607 0.016805 0.000000 0.000000
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|
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26 27 28 29 30
|
|
0.2203 0.2561 0.2561 0.2733 0.3520
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A A A A A
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1 C 1 S 0.001299 0.023304 -0.000807 0.027619 0.000000
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2 C 1 S -0.000894 -0.075154 0.002602 0.125289 0.000000
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3 C 1 S -0.050344 -0.994697 0.034439 -1.169929 0.000000
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4 C 1 X 0.006575 -0.001243 -0.035897 0.000000 0.000000
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5 C 1 Y -0.007759 -0.093261 0.003229 0.057068 0.000000
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6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.234360
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7 C 1 X -0.193136 -0.007643 -0.220753 -0.000000 0.000000
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8 C 1 Y -0.032793 -0.966417 0.033460 1.800229 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.748064
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10 C 1 XX 0.000178 0.011347 -0.000393 -0.024572 0.000000
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11 C 1 YY -0.000633 -0.016874 0.000584 -0.003353 0.000000
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12 C 1 ZZ 0.000455 0.005527 -0.000191 0.027925 0.000000
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13 C 1 XY 0.002846 -0.000382 -0.011043 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 0.000000 0.000000 0.000000 0.000000 0.016356
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16 C 2 S 0.023760 -0.010953 0.020585 -0.027619 0.000000
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17 C 2 S -0.016347 0.035323 -0.066386 -0.125289 0.000000
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18 C 2 S -0.920742 0.467523 -0.878652 1.169929 0.000000
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19 C 2 X 0.124401 -0.022107 0.079780 0.049423 0.000000
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20 C 2 Y -0.068347 0.049378 -0.026579 -0.028534 0.000000
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21 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.234360
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22 C 2 X 0.475182 -0.295876 0.791180 1.559044 0.000000
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23 C 2 Y -0.376451 0.395990 -0.336979 -0.900114 0.000000
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24 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.748064
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25 C 2 XX -0.008850 -0.002701 -0.012566 0.008658 0.000000
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26 C 2 YY 0.000522 0.005299 0.007684 0.019267 0.000000
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27 C 2 ZZ 0.008328 -0.002598 0.004882 -0.027925 0.000000
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28 C 2 XY 0.006767 -0.011509 0.009869 0.010610 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.014165
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30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.008178
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31 C 3 S 0.022461 -0.012351 -0.019778 0.027619 0.000000
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32 C 3 S -0.015453 0.039830 0.063784 0.125289 0.000000
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33 C 3 S -0.870398 0.527174 0.844213 -1.169929 0.000000
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34 C 3 X 0.117959 -0.027572 -0.078060 -0.049423 0.000000
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35 C 3 Y 0.063987 -0.051098 -0.023100 -0.028534 0.000000
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36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.234360
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37 C 3 X 0.438640 -0.349887 -0.768822 -1.559044 0.000000
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38 C 3 Y 0.374158 -0.418348 -0.308784 -0.900114 0.000000
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39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.748064
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40 C 3 XX -0.008600 -0.001825 0.012723 -0.008658 0.000000
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41 C 3 YY 0.000727 0.004754 -0.008032 -0.019267 0.000000
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42 C 3 ZZ 0.007872 -0.002929 -0.004691 0.027925 0.000000
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43 C 3 XY -0.006242 0.012164 0.009050 0.010610 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 -0.014165
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45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 -0.008178
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46 C 4 S -0.001299 0.023304 -0.000807 -0.027619 0.000000
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47 C 4 S 0.000894 -0.075154 0.002602 -0.125289 0.000000
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48 C 4 S 0.050344 -0.994697 0.034439 1.169929 0.000000
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49 C 4 X 0.006575 0.001243 0.035897 0.000000 0.000000
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50 C 4 Y -0.007759 0.093261 -0.003229 0.057068 0.000000
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51 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.234360
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52 C 4 X -0.193136 0.007643 0.220753 -0.000000 0.000000
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53 C 4 Y -0.032793 0.966417 -0.033460 1.800229 0.000000
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54 C 4 Z 0.000000 0.000000 0.000000 0.000000 -0.748064
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55 C 4 XX -0.000178 0.011347 -0.000393 0.024572 0.000000
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56 C 4 YY 0.000633 -0.016874 0.000584 0.003353 0.000000
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57 C 4 ZZ -0.000455 0.005527 -0.000191 -0.027925 0.000000
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58 C 4 XY -0.002846 -0.000382 -0.011043 -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 0.000000 0.000000 0.000000 0.000000 0.016356
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61 C 5 S -0.023760 -0.010953 0.020585 0.027619 0.000000
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62 C 5 S 0.016347 0.035323 -0.066386 0.125289 0.000000
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63 C 5 S 0.920742 0.467523 -0.878652 -1.169929 0.000000
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64 C 5 X 0.124401 0.022107 -0.079780 0.049423 0.000000
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65 C 5 Y -0.068347 -0.049378 0.026579 -0.028534 0.000000
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66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.234360
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67 C 5 X 0.475182 0.295876 -0.791180 1.559044 0.000000
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68 C 5 Y -0.376451 -0.395990 0.336979 -0.900114 0.000000
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69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.748064
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70 C 5 XX 0.008850 -0.002701 -0.012566 -0.008658 0.000000
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71 C 5 YY -0.000522 0.005299 0.007684 -0.019267 0.000000
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72 C 5 ZZ -0.008328 -0.002598 0.004882 0.027925 0.000000
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73 C 5 XY -0.006767 -0.011509 0.009869 -0.010610 0.000000
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74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.014165
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75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 -0.008178
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76 C 6 S -0.022461 -0.012351 -0.019778 -0.027619 0.000000
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77 C 6 S 0.015453 0.039830 0.063784 -0.125289 0.000000
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78 C 6 S 0.870398 0.527174 0.844213 1.169929 0.000000
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79 C 6 X 0.117959 0.027572 0.078060 -0.049423 0.000000
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80 C 6 Y 0.063987 0.051098 0.023100 -0.028534 0.000000
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81 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.234360
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82 C 6 X 0.438640 0.349887 0.768822 -1.559044 0.000000
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83 C 6 Y 0.374158 0.418348 0.308784 -0.900114 0.000000
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84 C 6 Z 0.000000 0.000000 0.000000 0.000000 -0.748064
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85 C 6 XX 0.008600 -0.001825 0.012723 0.008658 0.000000
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86 C 6 YY -0.000727 0.004754 -0.008032 0.019267 0.000000
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87 C 6 ZZ -0.007872 -0.002929 -0.004691 -0.027925 0.000000
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88 C 6 XY 0.006242 0.012164 0.009050 -0.010610 0.000000
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89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 -0.014165
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90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 -0.008178
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91 H 7 S 0.003208 0.000226 -0.000426 0.036932 0.000000
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92 H 7 S 1.182571 -0.741231 1.393051 1.530475 0.000000
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93 H 7 X 0.017221 -0.005597 0.018029 -0.001086 0.000000
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94 H 7 Y -0.008525 0.010425 -0.006582 0.000627 0.000000
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95 H 7 Z 0.000000 0.000000 0.000000 0.000000 -0.019946
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96 H 8 S 0.003033 0.000255 0.000409 -0.036932 0.000000
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97 H 8 S 1.117910 -0.835802 -1.338450 -1.530475 0.000000
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98 H 8 X 0.016426 -0.006830 -0.017599 0.001086 0.000000
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99 H 8 Y 0.007804 -0.010855 -0.005845 0.000627 0.000000
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100 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.019946
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101 H 9 S -0.000175 -0.000482 0.000017 0.036932 0.000000
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102 H 9 S -0.064661 1.577033 -0.054601 1.530475 0.000000
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103 H 9 X 0.002682 0.000244 0.007052 0.000000 0.000000
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104 H 9 Y -0.001049 0.021402 -0.000741 -0.001254 0.000000
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105 H 9 Z 0.000000 0.000000 0.000000 0.000000 -0.019946
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106 H 10 S -0.003208 0.000226 -0.000426 -0.036932 0.000000
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107 H 10 S -1.182571 -0.741231 1.393051 -1.530475 0.000000
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108 H 10 X 0.017221 0.005597 -0.018029 -0.001086 0.000000
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109 H 10 Y -0.008525 -0.010425 0.006582 0.000627 0.000000
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110 H 10 Z 0.000000 0.000000 0.000000 0.000000 0.019946
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111 H 11 S -0.003033 0.000255 0.000409 0.036932 0.000000
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112 H 11 S -1.117910 -0.835802 -1.338450 1.530475 0.000000
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113 H 11 X 0.016426 0.006830 0.017599 0.001086 0.000000
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114 H 11 Y 0.007804 0.010855 0.005845 0.000627 0.000000
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115 H 11 Z 0.000000 0.000000 0.000000 0.000000 -0.019946
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116 H 12 S 0.000175 -0.000482 0.000017 -0.036932 0.000000
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117 H 12 S 0.064661 1.577033 -0.054601 -1.530475 0.000000
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118 H 12 X 0.002682 -0.000244 -0.007052 0.000000 0.000000
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119 H 12 Y -0.001049 -0.021402 0.000741 -0.001254 0.000000
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120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.019946
|
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|
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31 32 33 34 35
|
|
0.4383 0.4383 0.4708 0.4708 0.5848
|
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A A A A A
|
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1 C 1 S 0.000578 -0.056320 -0.022550 -0.000173 -0.000000
|
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2 C 1 S -0.000555 0.054115 0.035827 0.000274 -0.000000
|
|
3 C 1 S -0.028853 2.812212 2.189154 0.016770 0.000000
|
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4 C 1 X 0.003003 0.000031 -0.001491 0.194645 -0.291355
|
|
5 C 1 Y 0.001631 -0.158988 -0.100081 -0.000767 -0.000000
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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7 C 1 X 1.138939 0.011685 -0.017802 2.323872 0.479008
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8 C 1 Y 0.018215 -1.775362 -0.283856 -0.002174 -0.000000
|
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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10 C 1 XX -0.000297 0.028941 -0.035273 -0.000270 -0.000000
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11 C 1 YY 0.000005 -0.000508 0.056604 0.000434 0.000000
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12 C 1 ZZ 0.000292 -0.028433 -0.021331 -0.000163 0.000000
|
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13 C 1 XY 0.014718 0.000151 -0.000098 0.012808 0.039118
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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16 C 2 S -0.049063 0.027659 -0.011125 -0.019615 0.000000
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17 C 2 S 0.047142 -0.026577 0.017676 0.031164 0.000000
|
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18 C 2 S 2.449873 -1.381119 1.080053 1.904248 0.000000
|
|
19 C 2 X 0.119210 -0.068929 -0.041895 0.123408 0.145678
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20 C 2 Y -0.070529 0.036775 -0.171318 0.039637 0.252321
|
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21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 1.059734 -1.251190 -0.889434 0.787093 -0.239504
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23 C 2 Y -1.257719 -0.423311 -1.820635 0.869458 -0.414833
|
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24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
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25 C 2 XX 0.011392 0.006250 0.024950 0.024518 0.029339
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26 C 2 YY 0.013377 -0.020214 -0.014426 -0.005963 -0.029339
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27 C 2 ZZ -0.024769 0.013964 -0.010524 -0.018555 -0.000000
|
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28 C 2 XY 0.016441 -0.000821 -0.017094 -0.043120 0.019559
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.048485 0.028660 0.011425 -0.019443 0.000000
|
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32 C 3 S -0.046587 -0.027538 -0.018151 0.030890 0.000000
|
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33 C 3 S -2.421021 -1.431093 -1.109100 1.887478 0.000000
|
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34 C 3 X -0.117771 -0.071360 0.039999 0.124036 0.145678
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35 C 3 Y -0.069760 -0.038214 -0.170690 -0.042257 -0.252321
|
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36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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37 C 3 X -1.033839 -1.272669 0.877272 0.800627 -0.239504
|
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38 C 3 Y -1.266140 0.397417 -1.807101 -0.897248 0.414833
|
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39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
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40 C 3 XX -0.011518 0.006015 -0.025323 0.024133 0.029339
|
|
41 C 3 YY -0.012960 -0.020484 0.014516 -0.005742 -0.029339
|
|
42 C 3 ZZ 0.024478 0.014469 0.010807 -0.018391 -0.000000
|
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43 C 3 XY 0.016421 0.001158 -0.017753 0.042853 -0.019559
|
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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 0.000000 0.000000 0.000000 0.000000 0.000000
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46 C 4 S 0.000578 -0.056320 0.022550 0.000173 0.000000
|
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47 C 4 S -0.000555 0.054115 -0.035827 -0.000274 0.000000
|
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48 C 4 S -0.028853 2.812212 -2.189154 -0.016770 -0.000000
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36 37 38 39 40
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0.5902 0.6763 0.6802 0.7129 0.7316
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41 42 43 44 45
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0.7316 0.7416 0.7416 0.7448 0.7452
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46 47 48 49 50
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0.7452 0.8232 0.8232 0.8536 0.8536
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4 C 1 X 0.004343 0.000000 0.000000 -0.003217 -0.279750
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5 C 1 Y 0.007806 0.000000 0.000000 -0.282647 0.003250
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7 C 1 X -0.004975 0.000000 0.000000 0.024086 2.094838
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9 C 1 Z 0.000000 -0.044568 1.056459 0.000000 0.000000
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32 C 3 S 0.062023 0.000000 0.000000 0.148818 0.251050
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33 C 3 S -0.045459 0.000000 0.000000 0.524725 0.885189
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34 C 3 X 0.188994 0.000000 0.000000 -0.004496 -0.281909
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35 C 3 Y -0.319679 0.000000 0.000000 -0.280489 0.001970
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37 C 3 X -0.047400 0.000000 0.000000 -0.494718 1.219638
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38 C 3 Y 0.463983 0.000000 0.000000 1.795307 -0.529383
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39 C 3 Z 0.000000 0.937205 -0.489633 0.000000 0.000000
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40 C 3 XX -0.064801 0.000000 0.000000 -0.131899 -0.007869
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42 C 3 ZZ 0.076620 0.000000 0.000000 -0.021307 -0.035945
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43 C 3 XY 0.043352 0.000000 0.000000 -0.034038 -0.200512
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44 C 3 XZ 0.000000 -0.022848 -0.044146 0.000000 0.000000
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45 C 3 YZ 0.000000 0.039965 0.076259 0.000000 0.000000
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46 C 4 S 0.019295 0.000000 0.000000 0.114057 -0.001311
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47 C 4 S -0.126275 0.000000 0.000000 0.291824 -0.003355
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48 C 4 S 0.092550 0.000000 0.000000 1.028959 -0.011831
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49 C 4 X -0.004343 0.000000 0.000000 -0.003217 -0.279750
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50 C 4 Y -0.007806 0.000000 0.000000 -0.282647 0.003250
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51 C 4 Z 0.000000 0.025268 -0.598952 0.000000 0.000000
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52 C 4 X 0.004975 0.000000 0.000000 0.024086 2.094838
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53 C 4 Y -0.388743 0.000000 0.000000 0.920107 -0.010579
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54 C 4 Z 0.000000 -0.044568 1.056459 0.000000 0.000000
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55 C 4 XX 0.117225 0.000000 0.000000 0.210720 -0.002423
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56 C 4 YY 0.038768 0.000000 0.000000 -0.168937 0.001942
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57 C 4 ZZ -0.155993 0.000000 0.000000 -0.041783 0.000480
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58 C 4 XY 0.000563 0.000000 0.000000 0.001678 0.145923
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61 C 5 S -0.009818 0.000000 0.000000 0.055893 -0.099432
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62 C 5 S 0.064251 0.000000 0.000000 0.143006 -0.254405
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63 C 5 S -0.047092 0.000000 0.000000 0.504234 -0.897020
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64 C 5 X -0.186942 0.000000 0.000000 -0.001987 -0.281937
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65 C 5 Y -0.315849 0.000000 0.000000 -0.280460 0.004479
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66 C 5 Z 0.000000 0.506074 0.321358 0.000000 0.000000
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67 C 5 X 0.038970 0.000000 0.000000 0.522629 1.207941
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68 C 5 Y 0.463101 0.000000 0.000000 1.807004 0.487964
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69 C 5 Z 0.000000 -0.892637 -0.566827 0.000000 0.000000
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70 C 5 XX -0.065409 0.000000 0.000000 -0.131683 0.010900
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72 C 5 ZZ 0.079373 0.000000 0.000000 -0.020475 0.036425
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79 C 6 X -0.188994 0.000000 0.000000 -0.004496 -0.281909
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80 C 6 Y 0.319679 0.000000 0.000000 -0.280489 0.001970
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82 C 6 X 0.047400 0.000000 0.000000 -0.494718 1.219638
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87 C 6 ZZ 0.076620 0.000000 0.000000 0.021307 0.035945
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88 C 6 XY 0.043352 0.000000 0.000000 0.034038 0.200512
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89 C 6 XZ 0.000000 0.022848 0.044146 0.000000 0.000000
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90 C 6 YZ 0.000000 -0.039965 -0.076259 0.000000 0.000000
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91 H 7 S -0.171831 0.000000 0.000000 0.060205 -0.107103
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92 H 7 S 0.189628 0.000000 0.000000 -0.519091 0.923451
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93 H 7 X 0.039529 0.000000 0.000000 -0.054086 0.097149
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94 H 7 Y -0.015357 0.000000 0.000000 0.032144 -0.055573
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96 H 8 S -0.165872 0.000000 0.000000 -0.062652 -0.105691
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97 H 8 S 0.183052 0.000000 0.000000 0.540186 0.911272
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98 H 8 X 0.038309 0.000000 0.000000 0.056306 0.095879
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99 H 8 Y 0.014564 0.000000 0.000000 0.033414 0.054819
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100 H 8 Z 0.000000 0.002555 -0.001335 0.000000 0.000000
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101 H 9 S 0.337703 0.000000 0.000000 -0.122857 0.001413
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102 H 9 S -0.372680 0.000000 0.000000 1.059278 -0.012179
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103 H 9 X -0.000077 0.000000 0.000000 0.000010 0.000912
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104 H 9 Y -0.082371 0.000000 0.000000 0.128381 -0.001476
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105 H 9 Z 0.000000 -0.000122 0.002880 0.000000 0.000000
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106 H 10 S -0.171831 0.000000 0.000000 -0.060205 0.107103
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107 H 10 S 0.189628 0.000000 0.000000 0.519091 -0.923451
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108 H 10 X -0.039529 0.000000 0.000000 -0.054086 0.097149
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109 H 10 Y 0.015357 0.000000 0.000000 0.032144 -0.055573
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110 H 10 Z 0.000000 -0.002434 -0.001545 0.000000 0.000000
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111 H 11 S -0.165872 0.000000 0.000000 0.062652 0.105691
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112 H 11 S 0.183052 0.000000 0.000000 -0.540186 -0.911272
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113 H 11 X -0.038309 0.000000 0.000000 0.056306 0.095879
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114 H 11 Y -0.014564 0.000000 0.000000 0.033414 0.054819
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115 H 11 Z 0.000000 0.002555 -0.001335 0.000000 0.000000
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116 H 12 S 0.337703 0.000000 0.000000 0.122857 -0.001413
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117 H 12 S -0.372680 0.000000 0.000000 -1.059278 0.012179
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118 H 12 X 0.000077 0.000000 0.000000 0.000010 0.000912
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119 H 12 Y 0.082371 0.000000 0.000000 0.128381 -0.001476
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120 H 12 Z 0.000000 -0.000122 0.002880 0.000000 0.000000
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51 52 53 54 55
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0.8903 0.8903 0.9110 0.9901 0.9984
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A A A A A
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1 C 1 S 0.000161 0.013207 0.000000 0.007830 -0.191454
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2 C 1 S 0.000046 0.003734 0.000000 0.059004 -0.424948
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3 C 1 S -0.018596 -1.520730 0.000000 -2.323496 1.084248
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4 C 1 X 0.100724 -0.001232 0.000000 -0.000000 0.000000
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5 C 1 Y -0.006484 -0.530261 0.000000 -0.440613 -0.305373
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6 C 1 Z 0.000000 0.000000 -0.455487 0.000000 0.000000
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7 C 1 X -0.500885 0.006125 0.000000 0.000000 -0.000000
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8 C 1 Y 0.028649 2.342905 0.000000 2.799827 0.649180
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9 C 1 Z 0.000000 0.000000 1.188579 0.000000 0.000000
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10 C 1 XX -0.001837 -0.150188 0.000000 -0.060776 -0.084572
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11 C 1 YY 0.001145 0.093654 0.000000 -0.045869 0.101165
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12 C 1 ZZ 0.000691 0.056535 0.000000 0.106645 -0.016593
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13 C 1 XY 0.149915 -0.001833 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 0.000000 0.000000 -0.044891 0.000000 0.000000
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16 C 2 S 0.011357 -0.006743 0.000000 -0.007830 -0.191454
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17 C 2 S 0.003211 -0.001906 0.000000 -0.059004 -0.424948
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18 C 2 S -1.307693 0.776469 0.000000 2.323496 1.084248
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19 C 2 X 0.369173 -0.277780 0.000000 -0.381582 0.264461
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20 C 2 Y -0.272527 0.060363 0.000000 0.220306 -0.152687
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21 C 2 Z 0.000000 0.000000 0.455487 0.000000 0.000000
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22 C 2 X -1.616900 1.251353 0.000000 2.424722 -0.562206
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23 C 2 Y 1.228829 -0.225120 0.000000 -1.399914 0.324590
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24 C 2 Z 0.000000 0.000000 -1.188579 0.000000 0.000000
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25 C 2 XX 0.085522 0.079992 0.000000 0.049596 0.054730
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26 C 2 YY -0.134137 -0.051126 0.000000 0.057049 -0.038138
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27 C 2 ZZ 0.048615 -0.028866 0.000000 -0.106645 -0.016593
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28 C 2 XY -0.066569 0.126708 0.000000 0.007454 -0.092868
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29 C 2 XZ 0.000000 0.000000 -0.038877 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.022446 0.000000 0.000000
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31 C 3 S -0.011518 -0.006464 0.000000 0.007830 -0.191454
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32 C 3 S -0.003256 -0.001827 0.000000 0.059004 -0.424948
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33 C 3 S 1.326288 0.744261 0.000000 -2.323496 1.084248
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34 C 3 X -0.375855 -0.268669 0.000000 0.381582 0.264461
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35 C 3 Y -0.273922 -0.053681 0.000000 0.220306 0.152687
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36 C 3 Z 0.000000 0.000000 -0.455487 0.000000 0.000000
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37 C 3 X 1.647015 1.211441 0.000000 -2.424722 -0.562206
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38 C 3 Y 1.233966 0.195005 0.000000 -1.399914 -0.324590
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39 C 3 Z 0.000000 0.000000 1.188579 0.000000 0.000000
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40 C 3 XX -0.083540 0.082059 0.000000 -0.049596 0.054730
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41 C 3 YY 0.132846 -0.054391 0.000000 -0.057049 -0.038138
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42 C 3 ZZ -0.049306 -0.027669 0.000000 0.106645 -0.016593
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43 C 3 XY -0.069647 -0.125043 0.000000 0.007454 0.092868
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44 C 3 XZ 0.000000 0.000000 0.038877 0.000000 0.000000
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45 C 3 YZ 0.000000 0.000000 0.022446 0.000000 0.000000
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46 C 4 S 0.000161 0.013207 0.000000 -0.007830 -0.191454
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47 C 4 S 0.000046 0.003734 0.000000 -0.059004 -0.424948
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48 C 4 S -0.018596 -1.520730 0.000000 2.323496 1.084248
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49 C 4 X -0.100724 0.001232 0.000000 -0.000000 -0.000000
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50 C 4 Y 0.006484 0.530261 0.000000 -0.440613 0.305373
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51 C 4 Z 0.000000 0.000000 0.455487 0.000000 0.000000
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52 C 4 X 0.500885 -0.006125 0.000000 0.000000 0.000000
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53 C 4 Y -0.028649 -2.342905 0.000000 2.799827 -0.649180
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54 C 4 Z 0.000000 0.000000 -1.188579 0.000000 0.000000
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55 C 4 XX -0.001837 -0.150188 0.000000 0.060776 -0.084572
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56 C 4 YY 0.001145 0.093654 0.000000 0.045869 0.101165
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56 57 58 59 60
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1.0485 1.1072 1.1072 1.1280 1.1528
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61 62 63 64 65
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1.2044 1.2044 1.2460 1.2460 1.2471
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66 67 68 69 70
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1.2471 1.3156 1.3210 1.3210 1.4722
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A A A A A
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46 C 4 S 0.000527 0.148757 0.000000 0.000000 0.138190
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62 C 5 S 0.243056 -0.384171 0.000000 0.000000 0.264524
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63 C 5 S 1.279254 -1.673958 0.000000 0.000000 -0.415226
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65 C 5 Y 0.110846 -0.087210 0.000000 0.000000 0.056532
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79 C 6 X -0.278594 -0.151052 0.000000 0.000000 -0.097916
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80 C 6 Y -0.109435 -0.087210 0.000000 0.000000 -0.056532
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71 72 73 74 75
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1.5171 1.5171 1.7199 1.7451 1.7451
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5 C 1 Y -0.123921 -0.000023 0.000000 0.000000 0.000000
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6 C 1 Z 0.000000 0.000000 0.000000 0.194916 -0.001089
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7 C 1 X -0.000039 0.211297 0.438772 0.000000 0.000000
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8 C 1 Y 4.420737 0.000818 -0.000000 0.000000 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.604745 -0.003380
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12 C 1 ZZ 0.023344 0.000004 0.000000 0.000000 0.000000
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18 C 2 S 2.081153 3.606203 0.000000 0.000000 0.000000
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20 C 2 Y 0.227853 -0.059956 0.209505 0.000000 0.000000
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31 C 3 S -0.170449 0.295100 -0.000000 0.000000 0.000000
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33 C 3 S 2.082487 -3.605433 0.000000 0.000000 0.000000
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34 C 3 X 0.059969 0.158573 0.120958 0.000000 0.000000
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35 C 3 Y -0.227831 -0.060041 -0.209505 0.000000 0.000000
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36 C 3 Z 0.000000 0.000000 0.000000 -0.098401 -0.168258
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37 C 3 X 2.006333 -3.262357 -0.219386 0.000000 0.000000
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38 C 3 Y 0.947082 -2.005555 0.379988 0.000000 0.000000
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39 C 3 Z 0.000000 0.000000 0.000000 -0.305300 -0.522035
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40 C 3 XX 0.177257 0.021471 -0.250663 0.000000 0.000000
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41 C 3 YY -0.165581 -0.041686 0.250663 0.000000 0.000000
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42 C 3 ZZ -0.011676 0.020215 -0.000000 0.000000 0.000000
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43 C 3 XY -0.036398 -0.155889 0.167109 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 -0.322148 -0.111946
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45 C 3 YZ 0.000000 0.000000 0.000000 0.255711 -0.322952
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46 C 4 S 0.340789 0.000063 0.000000 0.000000 0.000000
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47 C 4 S 0.663957 0.000123 0.000000 0.000000 0.000000
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62 C 5 S -0.331872 -0.575065 0.000000 0.000000 0.000000
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63 C 5 S 2.081153 3.606203 -0.000000 0.000000 0.000000
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64 C 5 X -0.060028 0.158551 0.120958 0.000000 0.000000
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81 82 83 84 85
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1.9016 1.9016 1.9542 1.9542 1.9656
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86 87 88 89 90
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1.9656 1.9656 2.0941 2.0941 2.1291
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91 92 93 94 95
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2.1504 2.1504 2.1691 2.1716 2.1716
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41 C 3 YY 0.141080 -0.536625 0.273232 -0.534368 0.130324
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101 102 103 104 105
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2.5032 2.5688 2.7160 2.7699 2.7699
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106 107 108 109 110
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2.7994 2.7994 2.9762 2.9762 3.0084
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A A A A A
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3 C 1 S 0.562037 -0.002433 -0.001388 1.386475 10.804542
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4 C 1 X 0.000923 0.213268 0.208332 0.000209 0.000000
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5 C 1 Y 0.799671 -0.003462 -0.000197 0.196721 0.011287
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8 C 1 Y 0.512431 -0.002218 0.000125 -0.125042 -5.042862
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32 C 3 S -0.139963 -0.240017 0.869512 0.503174 -0.210146
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33 C 3 S -0.283126 -0.485522 -1.200015 -0.694417 10.804545
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34 C 3 X 0.256748 0.651971 0.199629 -0.004828 -0.009775
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35 C 3 Y 0.360968 0.252362 -0.005233 0.205424 -0.005644
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36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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37 C 3 X 0.201366 0.396301 -0.359570 0.405170 4.367246
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38 C 3 Y 0.167497 0.198925 0.406352 -0.827014 2.521432
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39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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40 C 3 XX -0.339846 -0.190157 0.470166 -0.598438 0.247524
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41 C 3 YY 0.216679 -0.021056 -0.532932 0.562118 0.571914
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42 C 3 ZZ 0.123166 0.211213 0.062766 0.036320 -0.819438
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43 C 3 XY -0.100904 -0.434790 -0.003248 0.578465 -0.324392
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47 C 4 S -0.277842 0.001203 -0.001006 1.004607 0.210144
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48 C 4 S -0.562037 0.002433 0.001388 -1.386475 -10.804542
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49 C 4 X 0.000923 0.213268 0.208332 0.000209 0.000000
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50 C 4 Y 0.799671 -0.003462 -0.000197 0.196721 0.011287
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51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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52 C 4 X 0.000222 0.051367 -1.061552 -0.001063 -0.000000
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53 C 4 Y 0.512431 -0.002218 0.000125 -0.125042 -5.042862
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55 C 4 XX 0.304171 -0.001317 0.000323 -0.323182 -0.734110
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56 C 4 YY -0.548670 0.002375 -0.000251 0.250664 -0.085328
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57 C 4 ZZ 0.244499 -0.001059 -0.000073 0.072519 0.819438
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58 C 4 XY 0.001142 0.263712 1.004605 0.001006 0.000000
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61 C 5 S -0.053612 0.093794 -0.428262 0.246686 -0.219868
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62 C 5 S -0.137879 0.241219 -0.870518 0.501432 -0.210146
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63 C 5 S -0.278911 0.487955 1.201403 -0.692013 10.804545
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64 C 5 X -0.251093 0.654170 0.199619 0.005227 0.009775
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65 C 5 Y 0.358769 -0.255478 0.004822 0.205435 -0.005644
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80 C 6 Y 0.360968 0.252362 -0.005233 0.205424 -0.005644
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92 H 7 S -0.236451 0.413670 -0.009190 0.005292 -0.816868
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93 H 7 X -0.364423 0.700771 -0.028291 0.360160 0.432392
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104 H 9 Y 0.911328 -0.003945 0.000236 -0.235884 0.499284
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119 H 12 Y 0.911328 -0.003945 0.000236 -0.235884 0.499284
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120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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111 112 113 114
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3.1448 3.2886 3.2886 4.0472
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A A A A
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4 C 1 X -0.561893 -0.000226 0.336776 0.000000
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5 C 1 Y -0.000000 0.493036 0.000331 0.349953
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6 C 1 Z 0.000000 0.000000 0.000000 0.000000
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7 C 1 X 1.953733 0.000019 -0.028940 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000
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33 C 3 S -0.000000 -0.368599 0.637443 1.954190
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34 C 3 X 0.280947 0.359511 -0.285341 -0.303068
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35 C 3 Y -0.486613 -0.129082 -0.359406 -0.174976
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38 C 3 Y 1.691983 0.104418 -0.130508 0.253060
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39 C 3 Z 0.000000 0.000000 0.000000 0.000000
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47 C 4 S 0.000000 0.261357 0.000175 0.242243
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48 C 4 S -0.000000 0.736342 0.000494 -1.954190
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49 C 4 X 0.561893 0.000226 -0.336776 0.000000
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50 C 4 Y 0.000000 -0.493036 -0.000331 0.349953
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51 C 4 Z 0.000000 0.000000 0.000000 0.000000
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52 C 4 X -1.953733 -0.000019 0.028940 -0.000000
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58 C 4 XY 0.952971 -0.000196 0.291789 -0.000000
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62 C 5 S -0.000000 -0.130526 -0.226429 -0.242243
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63 C 5 S 0.000000 -0.367743 -0.637938 1.954190
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64 C 5 X 0.280947 -0.359127 -0.285824 0.303068
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65 C 5 Y 0.486613 -0.129565 0.359232 -0.174976
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98 H 8 X 0.252536 0.248801 -0.655256 -0.535874
|
|
99 H 8 Y -0.437405 0.368807 -0.248114 -0.309387
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.000000
|
|
101 H 9 S 0.000000 -1.170385 -0.000786 1.041592
|
|
102 H 9 S 0.000000 -0.279827 -0.000188 -0.011461
|
|
103 H 9 X 0.505072 -0.000151 0.225249 -0.000000
|
|
104 H 9 Y 0.000000 -0.798814 -0.000536 0.618774
|
|
105 H 9 Z 0.000000 0.000000 0.000000 0.000000
|
|
106 H 10 S -0.000000 0.584512 1.013976 -1.041593
|
|
107 H 10 S 0.000000 0.139751 0.242431 0.011461
|
|
108 H 10 X 0.252536 -0.247921 -0.655590 0.535874
|
|
109 H 10 Y 0.437405 0.368474 0.248609 -0.309387
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.000000
|
|
111 H 11 S 0.000000 0.585873 -1.013190 1.041593
|
|
112 H 11 S -0.000000 0.140076 -0.242243 -0.011461
|
|
113 H 11 X -0.252536 -0.248801 0.655256 -0.535874
|
|
114 H 11 Y 0.437405 -0.368807 0.248114 -0.309387
|
|
115 H 11 Z 0.000000 0.000000 0.000000 0.000000
|
|
116 H 12 S 0.000000 -1.170385 -0.000786 -1.041592
|
|
117 H 12 S 0.000000 -0.279827 -0.000188 0.011461
|
|
118 H 12 X -0.505072 0.000151 -0.225249 -0.000000
|
|
119 H 12 Y -0.000000 0.798814 0.000536 0.618774
|
|
120 H 12 Z 0.000000 0.000000 0.000000 0.000000
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.91 TOTAL CPU TIME = 5.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 95.31%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00430 1.86686
|
|
2 C 1 S 0.66229 0.47734
|
|
3 C 1 S 0.43192 0.26752
|
|
4 C 1 X 0.75699 0.66410
|
|
5 C 1 Y 0.72294 0.63829
|
|
6 C 1 Z 0.52789 0.47358
|
|
7 C 1 X 0.19284 0.29438
|
|
8 C 1 Y 0.19624 0.35561
|
|
9 C 1 Z 0.44556 0.46436
|
|
10 C 1 XX 0.00423 0.19591
|
|
11 C 1 YY 0.03222 0.19060
|
|
12 C 1 ZZ 0.02396 0.08468
|
|
13 C 1 XY 0.01527 0.05673
|
|
14 C 1 XZ 0.00551 0.03534
|
|
15 C 1 YZ 0.00000 0.00897
|
|
16 C 2 S 2.00430 1.86792
|
|
17 C 2 S 0.66229 0.47842
|
|
18 C 2 S 0.43192 0.26798
|
|
19 C 2 X 0.73145 0.64226
|
|
20 C 2 Y 0.74848 0.66231
|
|
21 C 2 Z 0.52789 0.47358
|
|
22 C 2 X 0.19539 0.33934
|
|
23 C 2 Y 0.19369 0.30916
|
|
24 C 2 Z 0.44556 0.46436
|
|
25 C 2 XX 0.00423 0.18384
|
|
26 C 2 YY 0.02603 0.18895
|
|
27 C 2 ZZ 0.03015 0.08492
|
|
28 C 2 XY 0.00795 0.07731
|
|
29 C 2 XZ 0.01283 0.01556
|
|
30 C 2 YZ 0.00000 0.02875
|
|
31 C 3 S 2.00430 1.86792
|
|
32 C 3 S 0.66229 0.47842
|
|
33 C 3 S 0.43192 0.26798
|
|
34 C 3 X 0.73145 0.64226
|
|
35 C 3 Y 0.74848 0.66231
|
|
36 C 3 Z 0.52789 0.47358
|
|
37 C 3 X 0.19539 0.33934
|
|
38 C 3 Y 0.19369 0.30916
|
|
39 C 3 Z 0.44556 0.46436
|
|
40 C 3 XX 0.00423 0.18384
|
|
41 C 3 YY 0.02603 0.18895
|
|
42 C 3 ZZ 0.03015 0.08492
|
|
43 C 3 XY 0.00795 0.07731
|
|
44 C 3 XZ 0.01283 0.01556
|
|
45 C 3 YZ 0.00000 0.02875
|
|
46 C 4 S 2.00430 1.86686
|
|
47 C 4 S 0.66229 0.47734
|
|
48 C 4 S 0.43192 0.26752
|
|
49 C 4 X 0.75699 0.66410
|
|
50 C 4 Y 0.72294 0.63829
|
|
51 C 4 Z 0.52789 0.47358
|
|
52 C 4 X 0.19284 0.29438
|
|
53 C 4 Y 0.19624 0.35561
|
|
54 C 4 Z 0.44556 0.46436
|
|
55 C 4 XX 0.00423 0.19591
|
|
56 C 4 YY 0.03222 0.19060
|
|
57 C 4 ZZ 0.02396 0.08468
|
|
58 C 4 XY 0.01527 0.05673
|
|
59 C 4 XZ 0.00551 0.03534
|
|
60 C 4 YZ 0.00000 0.00897
|
|
61 C 5 S 2.00430 1.86792
|
|
62 C 5 S 0.66229 0.47842
|
|
63 C 5 S 0.43192 0.26798
|
|
64 C 5 X 0.73145 0.64226
|
|
65 C 5 Y 0.74848 0.66231
|
|
66 C 5 Z 0.52789 0.47358
|
|
67 C 5 X 0.19539 0.33934
|
|
68 C 5 Y 0.19369 0.30916
|
|
69 C 5 Z 0.44556 0.46436
|
|
70 C 5 XX 0.00423 0.18384
|
|
71 C 5 YY 0.02603 0.18895
|
|
72 C 5 ZZ 0.03015 0.08492
|
|
73 C 5 XY 0.00795 0.07731
|
|
74 C 5 XZ 0.01283 0.01556
|
|
75 C 5 YZ 0.00000 0.02875
|
|
76 C 6 S 2.00430 1.86792
|
|
77 C 6 S 0.66229 0.47842
|
|
78 C 6 S 0.43192 0.26798
|
|
79 C 6 X 0.73145 0.64226
|
|
80 C 6 Y 0.74848 0.66231
|
|
81 C 6 Z 0.52789 0.47358
|
|
82 C 6 X 0.19539 0.33934
|
|
83 C 6 Y 0.19369 0.30916
|
|
84 C 6 Z 0.44556 0.46436
|
|
85 C 6 XX 0.00423 0.18384
|
|
86 C 6 YY 0.02603 0.18895
|
|
87 C 6 ZZ 0.03015 0.08492
|
|
88 C 6 XY 0.00795 0.07731
|
|
89 C 6 XZ 0.01283 0.01556
|
|
90 C 6 YZ 0.00000 0.02875
|
|
91 H 7 S 0.76347 0.59969
|
|
92 H 7 S 0.18254 0.24420
|
|
93 H 7 X 0.01763 0.03386
|
|
94 H 7 Y 0.00844 0.02087
|
|
95 H 7 Z 0.00576 0.01775
|
|
96 H 8 S 0.76347 0.59969
|
|
97 H 8 S 0.18254 0.24420
|
|
98 H 8 X 0.01763 0.03386
|
|
99 H 8 Y 0.00844 0.02087
|
|
100 H 8 Z 0.00576 0.01775
|
|
101 H 9 S 0.76347 0.60554
|
|
102 H 9 S 0.18254 0.24467
|
|
103 H 9 X 0.00385 0.01492
|
|
104 H 9 Y 0.02223 0.04078
|
|
105 H 9 Z 0.00576 0.01775
|
|
106 H 10 S 0.76347 0.59969
|
|
107 H 10 S 0.18254 0.24420
|
|
108 H 10 X 0.01763 0.03386
|
|
109 H 10 Y 0.00844 0.02087
|
|
110 H 10 Z 0.00576 0.01775
|
|
111 H 11 S 0.76347 0.59969
|
|
112 H 11 S 0.18254 0.24420
|
|
113 H 11 X 0.01763 0.03386
|
|
114 H 11 Y 0.00844 0.02087
|
|
115 H 11 Z 0.00576 0.01775
|
|
116 H 12 S 0.76347 0.60554
|
|
117 H 12 S 0.18254 0.24467
|
|
118 H 12 X 0.00385 0.01492
|
|
119 H 12 Y 0.02223 0.04078
|
|
120 H 12 Z 0.00576 0.01775
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6866582
|
|
2 0.5573714 4.6866582
|
|
3 -0.0518010 0.5573714 4.6866582
|
|
4 -0.0374340 -0.0518010 0.5573714 4.6866582
|
|
5 -0.0518010 -0.0374340 -0.0518010 0.5573714 4.6866582
|
|
6 0.5573714 -0.0518010 -0.0374340 -0.0518010 0.5573714
|
|
7 -0.0359499 0.4219617 -0.0359499 0.0060834 -0.0004303
|
|
8 0.0060835 -0.0359499 0.4219617 -0.0359499 0.0060835
|
|
9 -0.0004303 0.0060835 -0.0359499 0.4219617 -0.0359499
|
|
10 0.0060834 -0.0004303 0.0060835 -0.0359499 0.4219617
|
|
11 -0.0359499 0.0060835 -0.0004303 0.0060835 -0.0359499
|
|
12 0.4219617 -0.0359499 0.0060835 -0.0004303 0.0060835
|
|
|
|
6 7 8 9 10
|
|
|
|
6 4.6866582
|
|
7 0.0060835 0.6343552
|
|
8 -0.0004303 -0.0090019 0.6343552
|
|
9 0.0060835 -0.0001767 -0.0090019 0.6343552
|
|
10 -0.0359499 0.0000400 -0.0001767 -0.0090019 0.6343552
|
|
11 0.4219617 -0.0001767 0.0000400 -0.0001767 -0.0090019
|
|
12 -0.0359499 -0.0090019 -0.0001767 0.0000400 -0.0001767
|
|
|
|
11 12
|
|
|
|
11 0.6343552
|
|
12 -0.0090019 0.6343552
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.022163 -0.022163 6.074270 -0.074270
|
|
2 C 6.022163 -0.022163 6.084661 -0.084661
|
|
3 C 6.022163 -0.022163 6.084661 -0.084661
|
|
4 C 6.022163 -0.022163 6.074270 -0.074270
|
|
5 C 6.022163 -0.022163 6.084661 -0.084661
|
|
6 C 6.022163 -0.022163 6.084661 -0.084661
|
|
7 H 0.977837 0.022163 0.916376 0.083624
|
|
8 H 0.977837 0.022163 0.916376 0.083624
|
|
9 H 0.977837 0.022163 0.923655 0.076345
|
|
10 H 0.977837 0.022163 0.916376 0.083624
|
|
11 H 0.977837 0.022163 0.916376 0.083624
|
|
12 H 0.977837 0.022163 0.923655 0.076345
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
2 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
3 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
4 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
5 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
6 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
7 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
12 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 1.393 1.461 1 4 2.785 0.085 1 6 1.393 1.461
|
|
1 12 1.081 0.977 2 3 1.393 1.461 2 5 2.785 0.085
|
|
2 7 1.081 0.977 3 4 1.393 1.461 3 6 2.785 0.085
|
|
3 8 1.081 0.977 4 5 1.393 1.461 4 9 1.081 0.977
|
|
5 6 1.393 1.461 5 10 1.081 0.977 6 11 1.081 0.977
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.986 3.986 -0.000
|
|
2 C 3.986 3.986 0.000
|
|
3 C 3.986 3.986 -0.000
|
|
4 C 3.986 3.986 -0.000
|
|
5 C 3.986 3.986 0.000
|
|
6 C 3.986 3.986 -0.000
|
|
7 H 0.981 0.981 0.000
|
|
8 H 0.981 0.981 -0.000
|
|
9 H 0.981 0.981 -0.000
|
|
10 H 0.981 0.981 0.000
|
|
11 H 0.981 0.981 -0.000
|
|
12 H 0.981 0.981 -0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 -0.000000 0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
-0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 94.64%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 114
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 114
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 114
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 120
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -294.6611328257
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 400000000
|
|
# OF WORDS NEEDED = 94221842
|
|
|
|
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4177297
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 8.98 TOTAL CPU TIME = 14.3 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 14.6 SECONDS, CPU UTILIZATION IS 97.67%
|
|
|
|
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 400000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 75639558 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 12899712 WORDS.
|
|
4177297 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1900 [IJ|KL] TYPE, 40861 [AJ|KL] TYPE,
|
|
128129 [AB|IJ] TYPE, 235040 [IA|BJ] TYPE,
|
|
1468554 [AB|CI] TYPE, 2302813 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 3 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 2.47 TOTAL CPU TIME = 16.8 ( 0.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 17.1 SECONDS, CPU UTILIZATION IS 98.01%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 21031371 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.7942213866 CONV.: 1.3744E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8121737297 CONV.: -9.1477E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8142282229 CONV.: -2.6293E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8162367003 CONV.: 1.8573E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8163241970 CONV.: 1.8268E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8179137319 CONV.: 1.3075E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8215864644 CONV.: 6.4706E-04
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8218266718 CONV.: 1.0433E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8217870574 CONV.: -1.4609E-05
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8217885883 CONV.: -7.3651E-06
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8217880275 CONV.: -1.9079E-06
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8217885434 CONV.: -7.2058E-07
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8217886923 CONV.: -1.4701E-07
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8217887427 CONV.: -4.1904E-08
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8217887538 CONV.: -4.1904E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.7823320521
|
|
CCSD CORRELATION ENERGY: -0.8217887538
|
|
|
|
T1 DIAGNOSTIC = 0.00980750
|
|
NORM OF THE T1 VECTOR= 0.05371787
|
|
NORM OF THE T2 VECTOR= 0.52039455
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS 0.023684 FOR I= 21 -> A= 41
|
|
T1 AMPLITUDE IS -0.023684 FOR I= 20 -> A= 40
|
|
T1 AMPLITUDE IS -0.017158 FOR I= 17 -> A= 38
|
|
T1 AMPLITUDE IS 0.009219 FOR I= 14 -> A= 35
|
|
T1 AMPLITUDE IS 0.009036 FOR I= 12 -> A= 36
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.088372 FOR I,J= 21 21 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.088372 FOR I,J= 20 20 -> A,B= 23 23
|
|
T2 AMPLITUDE IS 0.052501 FOR I,J= 20 21 -> A,B= 22 23
|
|
T2 AMPLITUDE IS -0.039070 FOR I,J= 17 21 -> A,B= 22 30
|
|
T2 AMPLITUDE IS 0.039070 FOR I,J= 17 20 -> A,B= 23 30
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 81.56 TOTAL CPU TIME = 98.3 ( 1.6 MIN)
|
|
TOTAL WALL CLOCK TIME= 99.3 SECONDS, CPU UTILIZATION IS 98.95%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -230.7222449811
|
|
MBPT(2) ENERGY: -231.5045770331 CORR.E= -0.7823320521
|
|
CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538
|
|
|
|
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 14817132 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 26882487 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 15131007 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 15444882 WORDS.
|
|
MEMORY USAGE BY WDEX: 14817132 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 18709182 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 4323105 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 2830527 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 2821545 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 5839470 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 28453603 NEEDED, 399999892 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.027938928
|
|
2 0.005109444
|
|
3 0.001354211
|
|
4 0.000369216
|
|
5 0.000109197
|
|
6 0.000050348
|
|
7 0.000012684
|
|
8 0.000003148
|
|
9 0.000000885
|
|
10 0.000000375
|
|
11 0.000000084
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= 0.0500327264 FOR I,J -> A,B = 15 14 17 16
|
|
LA2= -0.0835964127 FOR I,J -> A,B = 14 14 17 17
|
|
LA2= -0.0835964151 FOR I,J -> A,B = 15 15 16 16
|
|
LA2= 0.0500327264 FOR I,J -> A,B = 14 15 16 17
|
|
MEMORY USAGE BY DAVPR: 20663857 NEEDED, 399999892 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 8730411 NEEDED, 399999892 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 0.000000000 0.000000000
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9799 1.9751 1.9751 1.9675 1.9675 1.9645 1.9613 1.9576 1.9594 1.9594
|
|
1.9458 1.9543 1.9543 1.9157 1.9157 0.0689 0.0689 0.0244 0.0205 0.0205
|
|
0.0195 0.0195 0.0001 0.0363 0.0257 0.0257 0.0259 0.0259 0.0113 0.0091
|
|
0.0228 0.0073 0.0114 0.0084 0.0084 0.0083 0.0083 0.0168 0.0078 0.0078
|
|
0.0010 0.0010 0.0001 0.0001 0.0002 0.0002 0.0005 0.0154 0.0002 0.0085
|
|
0.0002 0.0002 0.0001 0.0086 0.0036 0.0036 0.0047 0.0047 0.0053 0.0053
|
|
0.0032 0.0059 0.0059 0.0026 0.0021 0.0021 0.0017 0.0038 0.0038 0.0035
|
|
0.0020 0.0011 0.0011 0.0020 0.0020 0.0010 0.0009 0.0009 0.0033 0.0033
|
|
0.0000 0.0016 0.0016 0.0009 0.0011 0.0011 0.0028 0.0007 0.0007 0.0006
|
|
0.0006 0.0014 0.0014 0.0006 0.0008 0.0004 0.0007 0.0002 0.0002 0.0006
|
|
0.0006 0.0004 0.0004 0.0010 0.0003 0.0004 0.0004 0.0003
|
|
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 29.35 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.65 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 0.408811 0.543127 -0.199092 -0.491898 -0.304976
|
|
2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449
|
|
3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467
|
|
4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058
|
|
5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603
|
|
8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110
|
|
11 C 1 YY 0.000107 0.000092 -0.000034 -0.000264 -0.000163
|
|
12 C 1 ZZ -0.000064 -0.000072 0.000026 0.000441 0.000273
|
|
13 C 1 XY 0.000000 0.000002 0.000006 0.000073 -0.000118
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.408811 0.099145 -0.569908 -0.018168 0.578484
|
|
17 C 2 S 0.001453 0.000426 -0.002450 -0.000086 0.002748
|
|
18 C 2 S -0.001867 -0.000799 0.004592 0.000207 -0.006577
|
|
19 C 2 X -0.000077 -0.000030 0.000043 0.000035 -0.000041
|
|
20 C 2 Y 0.000045 -0.000034 -0.000034 0.000058 0.000026
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.000206 0.000696 0.000447 -0.000313 -0.001337
|
|
23 C 2 Y -0.000119 0.001333 0.000044 -0.000638 0.000746
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.000070 0.000007 -0.000068 0.000095 0.000288
|
|
26 C 2 YY -0.000006 0.000006 -0.000008 -0.000111 0.000230
|
|
27 C 2 ZZ -0.000064 -0.000013 0.000076 0.000016 -0.000518
|
|
28 C 2 XY -0.000075 -0.000013 0.000059 0.000071 -0.000049
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.408811 -0.443982 -0.370816 0.510066 -0.273508
|
|
32 C 3 S 0.001453 -0.001909 -0.001594 0.002423 -0.001299
|
|
33 C 3 S -0.001867 0.003577 0.002988 -0.005799 0.003110
|
|
34 C 3 X -0.000077 0.000051 0.000013 -0.000021 0.000050
|
|
35 C 3 Y -0.000045 -0.000004 0.000047 -0.000049 -0.000040
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.000206 -0.000242 0.000791 -0.001337 0.000314
|
|
38 C 3 Y 0.000119 0.000989 -0.000895 -0.000384 0.000904
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX 0.000070 -0.000049 -0.000047 0.000300 -0.000043
|
|
41 C 3 YY -0.000006 -0.000010 -0.000002 0.000157 -0.000202
|
|
42 C 3 ZZ -0.000064 0.000059 0.000049 -0.000457 0.000245
|
|
43 C 3 XY 0.000075 -0.000048 -0.000036 0.000012 -0.000085
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
46 C 4 S 0.408811 -0.543127 0.199092 -0.491898 -0.304976
|
|
47 C 4 S 0.001453 -0.002335 0.000856 -0.002337 -0.001449
|
|
48 C 4 S -0.001867 0.004376 -0.001604 0.005592 0.003467
|
|
49 C 4 X 0.000000 -0.000015 -0.000042 0.000036 -0.000058
|
|
50 C 4 Y -0.000089 0.000051 -0.000019 0.000041 0.000025
|
|
51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
52 C 4 X -0.000000 0.000525 0.001432 -0.000374 0.000603
|
|
53 C 4 Y 0.000238 0.000348 -0.000128 0.001302 0.000807
|
|
54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
55 C 4 XX -0.000043 0.000020 -0.000007 -0.000177 -0.000110
|
|
56 C 4 YY 0.000107 -0.000092 0.000034 -0.000264 -0.000163
|
|
57 C 4 ZZ -0.000064 0.000072 -0.000026 0.000441 0.000273
|
|
58 C 4 XY 0.000000 -0.000002 -0.000006 0.000073 -0.000118
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
61 C 5 S 0.408811 -0.099145 0.569908 -0.018168 0.578484
|
|
62 C 5 S 0.001453 -0.000426 0.002450 -0.000086 0.002748
|
|
63 C 5 S -0.001867 0.000799 -0.004592 0.000207 -0.006577
|
|
64 C 5 X 0.000077 -0.000030 0.000043 -0.000035 0.000041
|
|
65 C 5 Y -0.000045 -0.000034 -0.000034 -0.000058 -0.000026
|
|
66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
67 C 5 X -0.000206 0.000696 0.000447 0.000313 0.001337
|
|
68 C 5 Y 0.000119 0.001333 0.000044 0.000638 -0.000746
|
|
69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
70 C 5 XX 0.000070 -0.000007 0.000068 0.000095 0.000288
|
|
71 C 5 YY -0.000006 -0.000006 0.000008 -0.000111 0.000230
|
|
72 C 5 ZZ -0.000064 0.000013 -0.000076 0.000016 -0.000518
|
|
73 C 5 XY -0.000075 0.000013 -0.000059 0.000071 -0.000049
|
|
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 C 5 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 C 6 S 0.408811 0.443982 0.370816 0.510066 -0.273508
|
|
77 C 6 S 0.001453 0.001909 0.001594 0.002423 -0.001299
|
|
78 C 6 S -0.001867 -0.003577 -0.002988 -0.005799 0.003110
|
|
79 C 6 X 0.000077 0.000051 0.000013 0.000021 -0.000050
|
|
80 C 6 Y 0.000045 -0.000004 0.000047 0.000049 0.000040
|
|
81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
82 C 6 X -0.000206 -0.000242 0.000791 0.001337 -0.000314
|
|
83 C 6 Y -0.000119 0.000989 -0.000895 0.000384 -0.000904
|
|
84 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
85 C 6 XX 0.000070 0.000049 0.000047 0.000300 -0.000043
|
|
86 C 6 YY -0.000006 0.000010 0.000002 0.000157 -0.000202
|
|
87 C 6 ZZ -0.000064 -0.000059 -0.000049 -0.000457 0.000245
|
|
88 C 6 XY 0.000075 0.000048 0.000036 0.000012 -0.000085
|
|
89 C 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 C 6 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 H 7 S -0.000137 -0.000029 0.000165 0.000012 -0.000368
|
|
92 H 7 S 0.000705 0.000107 -0.000615 -0.000008 0.000262
|
|
93 H 7 X -0.000116 -0.000037 0.000204 0.000015 -0.000345
|
|
94 H 7 Y 0.000067 0.000017 -0.000118 0.000002 0.000200
|
|
95 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
96 H 8 S -0.000137 0.000129 0.000107 -0.000324 0.000174
|
|
97 H 8 S 0.000705 -0.000479 -0.000400 0.000231 -0.000124
|
|
98 H 8 X -0.000116 0.000160 0.000131 -0.000302 0.000167
|
|
99 H 8 Y -0.000067 0.000090 0.000079 -0.000180 0.000087
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
101 H 9 S -0.000137 0.000157 -0.000058 0.000313 0.000194
|
|
102 H 9 S 0.000705 -0.000587 0.000215 -0.000223 -0.000138
|
|
103 H 9 X 0.000000 -0.000001 -0.000003 0.000005 -0.000008
|
|
104 H 9 Y -0.000134 0.000225 -0.000082 0.000339 0.000210
|
|
105 H 9 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
106 H 10 S -0.000137 0.000029 -0.000165 0.000012 -0.000368
|
|
107 H 10 S 0.000705 -0.000107 0.000615 -0.000008 0.000262
|
|
108 H 10 X 0.000116 -0.000037 0.000204 -0.000015 0.000345
|
|
109 H 10 Y -0.000067 0.000017 -0.000118 -0.000002 -0.000200
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
111 H 11 S -0.000137 -0.000129 -0.000107 -0.000324 0.000174
|
|
112 H 11 S 0.000705 0.000479 0.000400 0.000231 -0.000124
|
|
113 H 11 X 0.000116 0.000160 0.000131 0.000302 -0.000167
|
|
114 H 11 Y 0.000067 0.000090 0.000079 0.000180 -0.000087
|
|
115 H 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
116 H 12 S -0.000137 -0.000157 0.000058 0.000313 0.000194
|
|
117 H 12 S 0.000705 0.000587 -0.000215 -0.000223 -0.000138
|
|
118 H 12 X 0.000000 -0.000001 -0.000003 -0.000005 0.000008
|
|
119 H 12 Y 0.000134 0.000225 -0.000082 -0.000339 -0.000210
|
|
120 H 12 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
6 7 8 9 10
|
|
2.0000 1.9799 1.9751 1.9751 1.9675
|
|
A A A A A
|
|
1 C 1 S -0.409420 -0.011831 -0.015868 0.000515 0.000009
|
|
2 C 1 S -0.002161 0.180409 0.244321 -0.007924 -0.000217
|
|
3 C 1 S 0.007747 0.099400 0.129814 -0.004210 -0.000157
|
|
4 C 1 X 0.000000 -0.000000 -0.003094 -0.104603 -0.157566
|
|
5 C 1 Y -0.000011 -0.051417 0.004361 -0.000141 -0.000108
|
|
6 C 1 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
7 C 1 X -0.000000 0.000000 -0.001460 -0.049355 -0.046628
|
|
8 C 1 Y -0.002708 -0.009082 -0.007588 0.000246 -0.000010
|
|
9 C 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
10 C 1 XX -0.000190 0.008028 0.010855 -0.000352 0.000003
|
|
11 C 1 YY -0.000378 0.000275 -0.002670 0.000087 -0.000005
|
|
12 C 1 ZZ 0.000568 -0.008303 -0.008185 0.000265 0.000002
|
|
13 C 1 XY 0.000000 -0.000000 0.000442 0.014951 0.009412
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
16 C 2 S 0.409420 -0.011831 -0.008341 -0.013484 -0.007407
|
|
17 C 2 S 0.002161 0.180409 0.128418 0.207607 0.172625
|
|
18 C 2 S -0.007747 0.099400 0.068232 0.110307 0.124942
|
|
19 C 2 X -0.000009 0.044529 0.042540 -0.030829 -0.035148
|
|
20 C 2 Y 0.000005 -0.025709 0.078266 -0.045986 0.111092
|
|
21 C 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
22 C 2 X -0.002345 0.007866 0.024463 -0.007448 0.004420
|
|
23 C 2 Y 0.001354 -0.004541 0.034393 -0.025796 0.024318
|
|
24 C 2 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
25 C 2 XX 0.000331 0.002213 0.009920 -0.005317 0.005814
|
|
26 C 2 YY 0.000237 0.006090 -0.005618 0.012272 -0.004270
|
|
27 C 2 ZZ -0.000568 -0.008303 -0.004302 -0.006955 -0.001544
|
|
28 C 2 XY -0.000094 0.003877 0.009918 0.001798 -0.000690
|
|
29 C 2 XZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
30 C 2 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
31 C 3 S -0.409420 -0.011831 0.007528 -0.013998 0.007398
|
|
32 C 3 S -0.002161 0.180409 -0.115903 0.215531 -0.172408
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33 C 3 S 0.007747 0.099400 -0.061582 0.114518 -0.124785
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34 C 3 X 0.000009 0.044529 -0.044280 -0.028013 0.034906
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35 C 3 Y 0.000005 0.025709 0.080833 0.040826 0.111296
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36 C 3 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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37 C 3 X 0.002345 0.007866 -0.024856 -0.005848 -0.004474
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38 C 3 Y 0.001354 0.004541 0.035852 0.023518 0.024389
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39 C 3 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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40 C 3 XX -0.000331 0.002213 -0.010215 -0.004664 -0.005824
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41 C 3 YY -0.000237 0.006090 0.006332 0.011885 0.004283
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42 C 3 ZZ 0.000568 -0.008303 0.003883 -0.007221 0.001542
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43 C 3 XY -0.000094 -0.003877 0.009793 -0.002438 -0.000678
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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 0.000000 -0.000000 0.000000 0.000000 -0.000000
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46 C 4 S 0.409420 -0.011831 0.015868 -0.000515 0.000009
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47 C 4 S 0.002161 0.180409 -0.244321 0.007924 -0.000217
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48 C 4 S -0.007747 0.099400 -0.129814 0.004210 -0.000157
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49 C 4 X 0.000000 0.000000 -0.003094 -0.104603 0.157566
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50 C 4 Y -0.000011 0.051417 0.004361 -0.000141 0.000108
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51 C 4 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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52 C 4 X -0.000000 -0.000000 -0.001460 -0.049355 0.046628
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53 C 4 Y -0.002708 0.009082 -0.007588 0.000246 0.000010
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54 C 4 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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55 C 4 XX 0.000190 0.008028 -0.010855 0.000352 0.000003
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56 C 4 YY 0.000378 0.000275 0.002670 -0.000087 -0.000005
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57 C 4 ZZ -0.000568 -0.008303 0.008185 -0.000265 0.000002
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58 C 4 XY 0.000000 -0.000000 -0.000442 -0.014951 0.009412
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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 0.000000 0.000000 -0.000000 -0.000000 0.000000
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61 C 5 S -0.409420 -0.011831 0.008341 0.013484 -0.007407
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62 C 5 S -0.002161 0.180409 -0.128418 -0.207607 0.172625
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|
63 C 5 S 0.007747 0.099400 -0.068232 -0.110307 0.124942
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64 C 5 X -0.000009 -0.044529 0.042540 -0.030829 0.035148
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65 C 5 Y 0.000005 0.025709 0.078266 -0.045986 -0.111092
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66 C 5 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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67 C 5 X -0.002345 -0.007866 0.024463 -0.007448 -0.004420
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68 C 5 Y 0.001354 0.004541 0.034393 -0.025796 -0.024318
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69 C 5 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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70 C 5 XX -0.000331 0.002213 -0.009920 0.005317 0.005814
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71 C 5 YY -0.000237 0.006090 0.005618 -0.012272 -0.004270
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72 C 5 ZZ 0.000568 -0.008303 0.004302 0.006955 -0.001544
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73 C 5 XY 0.000094 0.003877 -0.009918 -0.001798 -0.000690
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74 C 5 XZ 0.000000 0.000000 -0.000000 -0.000000 0.000000
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75 C 5 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
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76 C 6 S 0.409420 -0.011831 -0.007528 0.013998 0.007398
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77 C 6 S 0.002161 0.180409 0.115903 -0.215531 -0.172408
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78 C 6 S -0.007747 0.099400 0.061582 -0.114518 -0.124785
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79 C 6 X 0.000009 -0.044529 -0.044280 -0.028013 -0.034906
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80 C 6 Y 0.000005 -0.025709 0.080833 0.040826 -0.111296
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81 C 6 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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82 C 6 X 0.002345 -0.007866 -0.024856 -0.005848 0.004474
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83 C 6 Y 0.001354 -0.004541 0.035852 0.023518 -0.024389
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84 C 6 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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85 C 6 XX 0.000331 0.002213 0.010215 0.004664 -0.005824
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86 C 6 YY 0.000237 0.006090 -0.006332 -0.011885 0.004283
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87 C 6 ZZ -0.000568 -0.008303 -0.003883 0.007221 0.001542
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88 C 6 XY 0.000094 -0.003877 -0.009793 0.002438 -0.000678
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89 C 6 XZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
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90 C 6 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
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91 H 7 S -0.000390 0.057416 0.068871 0.111341 0.165385
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92 H 7 S -0.000179 0.005383 0.012930 0.020904 0.049488
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93 H 7 X -0.000294 0.007453 0.008127 0.011094 0.013718
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94 H 7 Y 0.000170 -0.004303 -0.002581 -0.007715 -0.006548
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95 H 7 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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96 H 8 S 0.000390 0.057416 -0.062159 0.115591 -0.165177
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97 H 8 S 0.000179 0.005383 -0.011670 0.021702 -0.049426
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98 H 8 X 0.000294 0.007453 -0.007456 0.011599 -0.013704
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99 H 8 Y 0.000170 0.004303 -0.002120 0.007867 -0.006534
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100 H 8 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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101 H 9 S -0.000390 0.057416 -0.131031 0.004250 -0.000208
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102 H 9 S -0.000179 0.005383 -0.024601 0.000798 -0.000062
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103 H 9 X 0.000000 -0.000000 -0.000064 -0.002148 0.002382
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104 H 9 Y -0.000339 0.008606 -0.015846 0.000514 -0.000019
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105 H 9 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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106 H 10 S 0.000390 0.057416 -0.068871 -0.111341 0.165385
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107 H 10 S 0.000179 0.005383 -0.012930 -0.020904 0.049488
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108 H 10 X -0.000294 -0.007453 0.008127 0.011094 -0.013718
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109 H 10 Y 0.000170 0.004303 -0.002581 -0.007715 0.006548
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110 H 10 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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111 H 11 S -0.000390 0.057416 0.062159 -0.115591 -0.165177
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112 H 11 S -0.000179 0.005383 0.011670 -0.021702 -0.049426
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113 H 11 X 0.000294 -0.007453 -0.007456 0.011599 0.013704
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114 H 11 Y 0.000170 -0.004303 -0.002120 0.007867 0.006534
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115 H 11 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
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116 H 12 S 0.000390 0.057416 0.131031 -0.004250 -0.000208
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117 H 12 S 0.000179 0.005383 0.024601 -0.000798 -0.000062
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118 H 12 X 0.000000 0.000000 -0.000064 -0.002148 -0.002382
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119 H 12 Y -0.000339 -0.008606 -0.015846 0.000514 0.000019
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120 H 12 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
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|
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11 12 13 14 15
|
|
1.9675 1.9645 1.9613 1.9594 1.9594
|
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A A A A A
|
|
1 C 1 S -0.008547 -0.001879 -0.005234 -0.000069 0.000930
|
|
2 C 1 S 0.199205 0.001602 0.115839 0.005717 -0.076737
|
|
3 C 1 S 0.144180 0.020022 0.163438 0.007331 -0.098397
|
|
4 C 1 X -0.000125 -0.000000 0.000000 -0.098571 -0.004952
|
|
5 C 1 Y 0.099225 0.195284 0.128669 -0.022099 0.296624
|
|
6 C 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
7 C 1 X -0.000037 -0.000000 -0.000000 0.008961 0.000450
|
|
8 C 1 Y 0.009613 0.063010 -0.001832 -0.007965 0.106909
|
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9 C 1 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
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10 C 1 XX -0.002616 0.004952 -0.021555 0.000468 -0.006285
|
|
11 C 1 YY 0.004397 -0.007181 0.019587 -0.000386 0.005179
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|
12 C 1 ZZ -0.001781 0.002229 0.001967 -0.000082 0.001106
|
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13 C 1 XY 0.000007 0.000000 -0.000000 0.021551 0.001083
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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 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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16 C 2 S 0.004268 -0.001879 0.005234 -0.000839 0.000425
|
|
17 C 2 S -0.099465 0.001602 -0.115839 0.069214 -0.035035
|
|
18 C 2 S -0.071990 0.020022 -0.163438 0.088750 -0.044924
|
|
19 C 2 X 0.111166 -0.169121 0.111431 0.210241 -0.161269
|
|
20 C 2 Y 0.093457 0.097642 -0.064335 -0.170938 -0.008471
|
|
21 C 2 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.024357 -0.054568 -0.001587 0.085459 -0.038272
|
|
23 C 2 Y 0.032587 0.031505 0.000916 -0.044835 0.031331
|
|
24 C 2 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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25 C 2 XX 0.004796 -0.004148 -0.009302 -0.009123 -0.013369
|
|
26 C 2 YY -0.005685 0.001919 0.011269 0.010121 0.012864
|
|
27 C 2 ZZ 0.000889 0.002229 -0.001967 -0.000998 0.000505
|
|
28 C 2 XY 0.005828 0.006066 0.020571 0.000478 -0.012234
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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 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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31 C 3 S 0.004280 -0.001879 -0.005234 -0.000770 -0.000506
|
|
32 C 3 S -0.099740 0.001602 0.115839 0.063497 0.041702
|
|
33 C 3 S -0.072189 0.020022 0.163438 0.081420 0.053473
|
|
34 C 3 X 0.111222 -0.169121 -0.111431 0.184734 0.181110
|
|
35 C 3 Y -0.093280 -0.097642 -0.064335 0.170921 0.008702
|
|
36 C 3 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
37 C 3 X 0.024349 -0.054568 0.001587 0.079141 0.046541
|
|
38 C 3 Y -0.032548 -0.031505 0.000916 0.039850 0.035585
|
|
39 C 3 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
40 C 3 XX 0.004786 -0.004148 0.009302 -0.011040 0.012356
|
|
41 C 3 YY -0.005678 0.001919 -0.011269 0.011955 -0.011755
|
|
42 C 3 ZZ 0.000892 0.002229 0.001967 -0.000915 -0.000601
|
|
43 C 3 XY -0.005829 -0.006066 0.020571 0.001341 -0.012191
|
|
44 C 3 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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45 C 3 YZ 0.000000 -0.000000 0.000000 0.000000 0.000000
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46 C 4 S -0.008547 -0.001879 0.005234 0.000069 -0.000930
|
|
47 C 4 S 0.199205 0.001602 -0.115839 -0.005717 0.076737
|
|
48 C 4 S 0.144180 0.020022 -0.163438 -0.007331 0.098397
|
|
49 C 4 X 0.000125 0.000000 0.000000 -0.098571 -0.004952
|
|
50 C 4 Y -0.099225 -0.195284 0.128669 -0.022099 0.296624
|
|
51 C 4 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
52 C 4 X 0.000037 0.000000 -0.000000 0.008961 0.000450
|
|
53 C 4 Y -0.009613 -0.063010 -0.001832 -0.007965 0.106909
|
|
54 C 4 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
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55 C 4 XX -0.002616 0.004952 0.021555 -0.000468 0.006285
|
|
56 C 4 YY 0.004397 -0.007181 -0.019587 0.000386 -0.005179
|
|
57 C 4 ZZ -0.001781 0.002229 -0.001967 0.000082 -0.001106
|
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58 C 4 XY 0.000007 0.000000 0.000000 -0.021551 -0.001083
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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 0.000000 0.000000 -0.000000 0.000000 0.000000
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61 C 5 S 0.004268 -0.001879 -0.005234 0.000839 -0.000425
|
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62 C 5 S -0.099465 0.001602 0.115839 -0.069214 0.035035
|
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63 C 5 S -0.071990 0.020022 0.163438 -0.088750 0.044924
|
|
64 C 5 X -0.111166 0.169121 0.111431 0.210241 -0.161269
|
|
65 C 5 Y -0.093457 -0.097642 -0.064335 -0.170938 -0.008471
|
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66 C 5 Z -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
67 C 5 X -0.024357 0.054568 -0.001587 0.085459 -0.038272
|
|
68 C 5 Y -0.032587 -0.031505 0.000916 -0.044835 0.031331
|
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69 C 5 Z -0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
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70 C 5 XX 0.004796 -0.004148 0.009302 0.009123 0.013369
|
|
71 C 5 YY -0.005685 0.001919 -0.011269 -0.010121 -0.012864
|
|
72 C 5 ZZ 0.000889 0.002229 0.001967 0.000998 -0.000505
|
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73 C 5 XY 0.005828 0.006066 -0.020571 -0.000478 0.012234
|
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74 C 5 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
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75 C 5 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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76 C 6 S 0.004280 -0.001879 0.005234 0.000770 0.000506
|
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77 C 6 S -0.099740 0.001602 -0.115839 -0.063497 -0.041702
|
|
78 C 6 S -0.072189 0.020022 -0.163438 -0.081420 -0.053473
|
|
79 C 6 X -0.111222 0.169121 -0.111431 0.184734 0.181110
|
|
80 C 6 Y 0.093280 0.097642 -0.064335 0.170921 0.008702
|
|
81 C 6 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
82 C 6 X -0.024349 0.054568 0.001587 0.079141 0.046541
|
|
83 C 6 Y 0.032548 0.031505 0.000916 0.039850 0.035585
|
|
84 C 6 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
85 C 6 XX 0.004786 -0.004148 -0.009302 0.011040 -0.012356
|
|
86 C 6 YY -0.005678 0.001919 0.011269 -0.011955 0.011755
|
|
87 C 6 ZZ 0.000892 0.002229 -0.001967 0.000915 0.000601
|
|
88 C 6 XY -0.005829 -0.006066 -0.020571 -0.001341 0.012191
|
|
89 C 6 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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90 C 6 YZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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91 H 7 S -0.095294 0.143663 -0.184361 -0.187603 0.094963
|
|
92 H 7 S -0.028515 0.038326 -0.079607 -0.079840 0.040414
|
|
93 H 7 X -0.006530 0.009540 -0.009777 -0.009117 0.001818
|
|
94 H 7 Y 0.006153 -0.005508 0.005645 0.002737 -0.006229
|
|
95 H 7 Z 0.000000 -0.000000 0.000000 0.000000 0.000000
|
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96 H 8 S -0.095557 0.143663 0.184361 -0.172107 -0.113032
|
|
97 H 8 S -0.028593 0.038326 0.079607 -0.073245 -0.048104
|
|
98 H 8 X -0.006552 0.009540 0.009777 -0.008779 -0.002717
|
|
99 H 8 Y -0.006163 0.005508 0.005645 -0.001792 -0.006457
|
|
100 H 8 Z 0.000000 0.000000 -0.000000 0.000000 0.000000
|
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101 H 9 S 0.190850 0.143663 -0.184361 0.015496 -0.207995
|
|
102 H 9 S 0.057108 0.038326 -0.079606 0.006595 -0.088518
|
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103 H 9 X 0.000002 0.000000 0.000000 -0.005026 -0.000252
|
|
104 H 9 Y 0.017488 0.011016 -0.011290 0.000765 -0.010271
|
|
105 H 9 Z 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
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106 H 10 S -0.095294 0.143663 0.184361 0.187603 -0.094963
|
|
107 H 10 S -0.028515 0.038326 0.079607 0.079840 -0.040414
|
|
108 H 10 X 0.006530 -0.009540 -0.009777 -0.009117 0.001818
|
|
109 H 10 Y -0.006153 0.005508 0.005645 0.002737 -0.006229
|
|
110 H 10 Z -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
111 H 11 S -0.095557 0.143663 -0.184361 0.172107 0.113032
|
|
112 H 11 S -0.028593 0.038326 -0.079607 0.073245 0.048104
|
|
113 H 11 X 0.006552 -0.009540 0.009777 -0.008779 -0.002717
|
|
114 H 11 Y 0.006163 -0.005508 0.005645 -0.001792 -0.006457
|
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115 H 11 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
116 H 12 S 0.190850 0.143663 0.184361 -0.015496 0.207995
|
|
117 H 12 S 0.057108 0.038326 0.079606 -0.006595 0.088518
|
|
118 H 12 X -0.000002 -0.000000 0.000000 -0.005026 -0.000252
|
|
119 H 12 Y -0.017488 -0.011016 -0.011290 0.000765 -0.010271
|
|
120 H 12 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
|
|
16 17 18 19 20
|
|
1.9576 1.9543 1.9543 1.9458 1.9157
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.000009 0.001991 -0.000000 -0.000000
|
|
2 C 1 S -0.000000 -0.000229 0.050279 -0.000000 -0.000000
|
|
3 C 1 S -0.000000 -0.000037 0.008030 0.000000 0.000000
|
|
4 C 1 X 0.276075 0.291492 0.001184 -0.000000 -0.000000
|
|
5 C 1 Y 0.000000 0.000948 -0.207774 -0.000000 0.000000
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.222962 0.337033
|
|
7 C 1 X 0.097614 0.116308 0.000472 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000277 -0.060687 -0.000000 -0.000000
|
|
9 C 1 Z -0.000000 -0.000000 -0.000000 0.123390 0.243730
|
|
10 C 1 XX -0.000000 -0.000122 0.026650 -0.000000 0.000000
|
|
11 C 1 YY 0.000000 0.000126 -0.027529 0.000000 0.000000
|
|
12 C 1 ZZ -0.000000 -0.000004 0.000879 -0.000000 -0.000000
|
|
13 C 1 XY -0.006246 -0.019673 -0.000080 -0.000000 -0.000000
|
|
14 C 1 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000177
|
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15 C 1 YZ 0.000000 0.000000 0.000000 -0.014141 -0.009643
|
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16 C 2 S -0.000000 -0.001720 -0.001003 -0.000000 -0.000000
|
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17 C 2 S 0.000000 -0.043428 -0.025316 -0.000000 0.000000
|
|
18 C 2 S 0.000000 -0.006936 -0.004043 -0.000000 -0.000000
|
|
19 C 2 X -0.138037 -0.228869 0.035322 -0.000000 -0.000000
|
|
20 C 2 Y -0.239088 -0.037486 0.270416 0.000000 -0.000000
|
|
21 C 2 Z -0.000000 -0.000000 -0.000000 0.222962 0.170341
|
|
22 C 2 X -0.048807 -0.074702 0.023782 -0.000000 -0.000000
|
|
23 C 2 Y -0.084536 -0.024552 0.102305 0.000000 0.000000
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.123390 0.123184
|
|
25 C 2 XX -0.004684 0.004643 0.019790 -0.000000 -0.000000
|
|
26 C 2 YY 0.004684 -0.003884 -0.019347 0.000000 -0.000000
|
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21 22 23 24 25
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1.9157 0.0689 0.0689 0.0363 0.0259
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26 27 28 29 30
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0.0259 0.0257 0.0257 0.0244 0.0228
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36 37 38 39 40
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0.0154 0.0114 0.0113 0.0091 0.0086
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51 52 53 54 55
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56 57 58 59 60
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0.0038 0.0036 0.0036 0.0035 0.0033
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66 67 68 69 70
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64 C 5 X -0.152939 -0.020788 -0.000000 0.438942 -0.093576
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65 C 5 Y -0.157032 0.152439 0.000000 -0.222459 0.149479
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98 H 8 X 0.384748 -0.202808 -0.000000 0.480907 0.226530
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104 H 9 Y 0.425913 0.001565 -0.000000 0.121398 -0.570953
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118 H 12 X -0.001722 0.460863 -0.000000 0.305634 0.067375
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101 102 103 104 105
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0.0003 0.0003 0.0002 0.0002 0.0002
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A A A A A
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3 C 1 S -0.000000 -2.795074 -3.933329 0.005900 5.276033
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4 C 1 X -0.402983 0.000000 -0.000379 -0.087791 0.002020
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5 C 1 Y -0.000000 0.448539 -0.183777 0.000276 -0.223768
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6 C 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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7 C 1 X -1.841875 -0.000000 0.010776 2.494888 0.008653
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8 C 1 Y 0.000000 0.267421 -1.466664 0.002200 -4.133050
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
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10 C 1 XX 0.000000 -1.069804 0.089370 -0.000134 0.515749
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11 C 1 YY -0.000000 0.912233 -0.248987 0.000373 -0.279175
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12 C 1 ZZ 0.000000 0.157571 0.159616 -0.000239 -0.236575
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13 C 1 XY 0.939595 0.000000 0.000906 0.209857 -0.000505
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20 C 2 Y -0.348994 -0.224269 -0.111608 0.041732 -0.180030
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22 C 2 X -0.920937 0.231594 1.713336 -0.478858 -2.351684
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23 C 2 Y -1.595110 -0.133711 1.511894 1.713151 0.013557
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25 C 2 XX -0.704696 -0.416724 -0.218229 0.064005 -0.011165
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27 C 2 ZZ -0.000000 -0.157571 0.079211 -0.138353 0.116964
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28 C 2 XY -0.469798 0.991019 -0.007140 -0.198969 -0.230465
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29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
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31 C 3 S -0.000000 0.169103 -0.076834 -0.131979 0.212831
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32 C 3 S -0.000000 0.311758 -0.129140 -0.221825 0.391593
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33 C 3 S -0.000000 -2.795074 1.981379 3.403441 -2.667541
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34 C 3 X 0.201492 -0.388446 -0.042254 -0.159720 -0.232846
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35 C 3 Y -0.348994 -0.224269 -0.111967 -0.041396 0.177028
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36 C 3 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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37 C 3 X 0.920937 -0.231594 -1.717450 -0.473712 -2.387417
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38 C 3 Y -1.595110 -0.133711 1.497076 -1.717664 -0.044179
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39 C 3 Z 0.000000 0.000000 0.000000 0.000000 -0.000000
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40 C 3 XX 0.704696 0.416724 0.218779 0.063349 -0.009886
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41 C 3 YY -0.704696 -0.574295 -0.138373 0.074764 -0.109725
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42 C 3 ZZ 0.000000 0.157571 -0.080405 -0.138113 0.119611
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43 C 3 XY -0.469798 0.991019 -0.005421 0.198988 0.234661
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44 C 3 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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47 C 4 S 0.000000 -0.311758 -0.256361 0.000385 -0.774518
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48 C 4 S -0.000000 2.795074 3.933329 -0.005900 5.276033
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49 C 4 X 0.402983 0.000000 -0.000379 -0.087791 -0.002020
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50 C 4 Y 0.000000 0.448539 -0.183777 0.000276 0.223768
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51 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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52 C 4 X 1.841875 -0.000000 0.010776 2.494888 -0.008653
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53 C 4 Y -0.000000 0.267421 -1.466664 0.002200 4.133050
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54 C 4 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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55 C 4 XX 0.000000 1.069804 -0.089370 0.000134 0.515749
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56 C 4 YY -0.000000 -0.912233 0.248987 -0.000373 -0.279175
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57 C 4 ZZ 0.000000 -0.157571 -0.159616 0.000239 -0.236575
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58 C 4 XY 0.939595 -0.000000 -0.000906 -0.209857 -0.000505
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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 -0.000000 0.000000 0.000000 0.000000 0.000000
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61 C 5 S 0.000000 0.169103 -0.075693 0.132208 0.208120
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62 C 5 S 0.000000 0.311758 -0.127222 0.222210 0.382925
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63 C 5 S 0.000000 -2.795074 1.951953 -3.409341 -2.608492
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64 C 5 X 0.201492 0.388446 0.040873 -0.159844 0.231687
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65 C 5 Y 0.348994 -0.224269 -0.111608 0.041732 0.180030
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66 C 5 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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67 C 5 X 0.920937 0.231594 1.713336 -0.478858 2.351684
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68 C 5 Y 1.595110 -0.133711 1.511894 1.713151 -0.013557
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69 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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70 C 5 XX -0.704696 0.416724 0.218229 -0.064005 -0.011165
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71 C 5 YY 0.704696 -0.574295 -0.139017 -0.074348 -0.105798
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72 C 5 ZZ -0.000000 0.157571 -0.079211 0.138353 0.116964
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73 C 5 XY -0.469798 -0.991019 0.007140 0.198969 -0.230465
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74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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78 C 6 S -0.000000 2.795074 -1.981379 -3.403441 -2.667541
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79 C 6 X -0.201492 -0.388446 -0.042254 -0.159720 0.232846
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80 C 6 Y 0.348994 -0.224269 -0.111967 -0.041396 -0.177028
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81 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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82 C 6 X -0.920937 -0.231594 -1.717450 -0.473712 2.387417
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83 C 6 Y 1.595110 -0.133711 1.497076 -1.717664 0.044179
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84 C 6 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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85 C 6 XX 0.704696 -0.416724 -0.218779 -0.063349 -0.009886
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86 C 6 YY -0.704696 0.574295 0.138373 -0.074764 -0.109725
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87 C 6 ZZ 0.000000 -0.157571 0.080405 0.138113 0.119611
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88 C 6 XY -0.469798 -0.991019 0.005421 -0.198988 0.234661
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90 C 6 YZ -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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91 H 7 S -0.000000 0.505538 0.308781 -0.539326 -0.194106
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92 H 7 S 0.000000 -0.554996 0.806256 -1.408232 -1.045196
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93 H 7 X -0.208539 0.388041 0.106270 -0.531001 -0.093007
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94 H 7 Y -0.361200 -0.224036 -0.405007 0.109172 0.369927
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95 H 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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96 H 8 S 0.000000 -0.505538 -0.313436 -0.538393 -0.198500
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97 H 8 S -0.000000 0.554996 -0.818410 -1.405795 -1.068856
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98 H 8 X 0.208539 -0.388041 -0.110856 -0.530676 -0.099230
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99 H 8 Y -0.361200 -0.224036 -0.405945 -0.107956 -0.371170
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100 H 8 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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101 H 9 S 0.000000 0.505538 -0.622216 0.000933 0.392606
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102 H 9 S -0.000000 -0.554996 -1.624666 0.002437 2.114051
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103 H 9 X 0.417078 0.000000 -0.001481 -0.342800 0.002036
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104 H 9 Y 0.000000 0.448071 -0.593513 0.000890 0.537031
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105 H 9 Z -0.000000 0.000000 0.000000 0.000000 0.000000
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106 H 10 S -0.000000 -0.505538 -0.308781 0.539326 -0.194106
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107 H 10 S 0.000000 0.554996 -0.806256 1.408232 -1.045196
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108 H 10 X 0.208539 0.388041 0.106270 -0.531001 0.093007
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109 H 10 Y 0.361200 -0.224036 -0.405007 0.109172 -0.369927
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110 H 10 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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111 H 11 S 0.000000 0.505538 0.313436 0.538393 -0.198500
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112 H 11 S -0.000000 -0.554996 0.818410 1.405795 -1.068856
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113 H 11 X -0.208539 -0.388041 -0.110856 -0.530676 0.099230
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114 H 11 Y 0.361200 -0.224036 -0.405945 -0.107956 0.371170
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115 H 11 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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116 H 12 S 0.000000 -0.505538 0.622216 -0.000933 0.392606
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117 H 12 S -0.000000 0.554996 1.624666 -0.002437 2.114051
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118 H 12 X -0.417078 0.000000 -0.001481 -0.342800 -0.002036
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119 H 12 Y -0.000000 0.448071 -0.593513 0.000890 -0.537031
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120 H 12 Z -0.000000 -0.000000 -0.000000 -0.000000 0.000000
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106 107 108 109 110
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0.0002 0.0002 0.0002 0.0002 0.0001
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A A A A A
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1 C 1 S 0.001892 -0.033095 -0.373792 0.002449 -0.383009
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2 C 1 S 0.003480 -0.033971 -0.609652 0.003994 -0.716455
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3 C 1 S -0.023708 1.136746 6.426462 -0.042103 4.992538
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4 C 1 X 0.312631 -0.000000 0.001133 0.187798 0.000429
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5 C 1 Y 0.001006 0.176357 0.203149 -0.001331 -0.196171
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6 C 1 Z -0.000000 -0.000000 0.000000 0.000000 0.000000
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7 C 1 X 1.339207 -0.000000 0.008913 1.476849 0.025887
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8 C 1 Y 0.018572 0.602990 -0.793408 0.005198 -0.697107
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9 C 1 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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10 C 1 XX -0.002318 -0.145636 0.096054 -0.000629 0.341616
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11 C 1 YY 0.001254 0.264410 0.495728 -0.003248 -0.176180
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12 C 1 ZZ 0.001063 -0.118774 -0.591782 0.003877 -0.165436
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13 C 1 XY -0.078132 0.000000 -0.000760 -0.125890 -0.000607
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14 C 1 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
15 C 1 YZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
16 C 2 S -0.365505 -0.033095 0.184942 -0.324937 -0.193201
|
|
17 C 2 S -0.672500 -0.033971 0.301640 -0.529969 -0.361400
|
|
18 C 2 S 4.581083 1.136748 -3.179643 5.586512 2.518379
|
|
19 C 2 X 0.090713 -0.152730 0.005444 -0.199354 0.049485
|
|
20 C 2 Y -0.231466 0.088179 -0.191596 0.007903 -0.112197
|
|
21 C 2 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
22 C 2 X 2.775667 -0.522204 -0.981689 0.232283 -1.881070
|
|
23 C 2 Y -2.369706 0.301495 -0.915220 -0.977091 -3.961389
|
|
24 C 2 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
25 C 2 XX -0.098919 0.161899 -0.277889 0.297403 -0.100386
|
|
26 C 2 YY 0.304333 -0.043124 -0.014909 0.217031 0.183837
|
|
27 C 2 ZZ -0.205414 -0.118775 0.292798 -0.514435 -0.083451
|
|
28 C 2 XY 0.325728 -0.205023 0.044172 -0.204833 0.079386
|
|
29 C 2 XZ 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
31 C 3 S 0.363613 -0.033095 0.188850 0.322488 0.189808
|
|
32 C 3 S 0.669019 -0.033971 0.308012 0.525975 0.355055
|
|
33 C 3 S -4.557375 1.136749 -3.246817 -5.544408 -2.474159
|
|
34 C 3 X -0.088626 -0.152730 0.007850 0.199267 -0.047766
|
|
35 C 3 Y -0.233071 -0.088179 0.191676 0.005392 -0.111700
|
|
36 C 3 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
37 C 3 X -2.754371 -0.522204 -0.984415 -0.219402 1.899361
|
|
38 C 3 Y -2.369447 -0.301495 0.903355 -0.989006 -3.980721
|
|
39 C 3 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
40 C 3 XX 0.099014 0.161899 -0.281456 -0.293739 0.100427
|
|
41 C 3 YY -0.303364 -0.043124 -0.017527 -0.216819 -0.182413
|
|
42 C 3 ZZ 0.204351 -0.118775 0.298984 0.510558 0.081985
|
|
43 C 3 XY 0.323638 0.205023 -0.046641 -0.204238 0.076790
|
|
44 C 3 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
46 C 4 S 0.001892 -0.033095 -0.373792 0.002449 0.383009
|
|
47 C 4 S 0.003480 -0.033971 -0.609652 0.003994 0.716455
|
|
48 C 4 S -0.023708 1.136746 6.426462 -0.042103 -4.992538
|
|
49 C 4 X -0.312631 0.000000 -0.001133 -0.187798 0.000429
|
|
50 C 4 Y -0.001006 -0.176357 -0.203149 0.001331 -0.196171
|
|
51 C 4 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
52 C 4 X -1.339207 0.000000 -0.008913 -1.476849 0.025887
|
|
53 C 4 Y -0.018572 -0.602990 0.793408 -0.005198 -0.697107
|
|
54 C 4 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
55 C 4 XX -0.002318 -0.145636 0.096054 -0.000629 -0.341616
|
|
56 C 4 YY 0.001254 0.264410 0.495728 -0.003248 0.176180
|
|
57 C 4 ZZ 0.001063 -0.118774 -0.591782 0.003877 0.165436
|
|
58 C 4 XY -0.078132 0.000000 -0.000760 -0.125890 0.000607
|
|
59 C 4 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
61 C 5 S -0.365505 -0.033095 0.184942 -0.324937 0.193201
|
|
62 C 5 S -0.672500 -0.033971 0.301640 -0.529969 0.361400
|
|
63 C 5 S 4.581083 1.136748 -3.179643 5.586512 -2.518379
|
|
64 C 5 X -0.090713 0.152730 -0.005444 0.199354 0.049485
|
|
65 C 5 Y 0.231466 -0.088179 0.191596 -0.007903 -0.112197
|
|
66 C 5 Z -0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
67 C 5 X -2.775667 0.522204 0.981689 -0.232283 -1.881070
|
|
68 C 5 Y 2.369706 -0.301495 0.915220 0.977091 -3.961389
|
|
69 C 5 Z 0.000000 0.000000 -0.000000 -0.000000 0.000000
|
|
70 C 5 XX -0.098919 0.161899 -0.277889 0.297403 0.100386
|
|
71 C 5 YY 0.304333 -0.043124 -0.014909 0.217031 -0.183837
|
|
72 C 5 ZZ -0.205414 -0.118775 0.292798 -0.514435 0.083451
|
|
73 C 5 XY 0.325728 -0.205023 0.044172 -0.204833 -0.079386
|
|
74 C 5 XZ -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
75 C 5 YZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
76 C 6 S 0.363613 -0.033095 0.188850 0.322488 -0.189808
|
|
77 C 6 S 0.669019 -0.033971 0.308012 0.525975 -0.355055
|
|
78 C 6 S -4.557375 1.136749 -3.246817 -5.544408 2.474159
|
|
79 C 6 X 0.088626 0.152730 -0.007850 -0.199267 -0.047766
|
|
80 C 6 Y 0.233071 0.088179 -0.191676 -0.005392 -0.111700
|
|
81 C 6 Z 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
82 C 6 X 2.754371 0.522204 0.984415 0.219402 1.899361
|
|
83 C 6 Y 2.369447 0.301495 -0.903355 0.989006 -3.980721
|
|
84 C 6 Z -0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
85 C 6 XX 0.099014 0.161899 -0.281456 -0.293739 -0.100427
|
|
86 C 6 YY -0.303364 -0.043124 -0.017527 -0.216819 0.182413
|
|
87 C 6 ZZ 0.204351 -0.118775 0.298984 0.510558 -0.081985
|
|
88 C 6 XY 0.323638 0.205023 -0.046641 -0.204238 -0.076790
|
|
89 C 6 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
90 C 6 YZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
91 H 7 S 0.340893 -0.299668 0.333027 -0.585115 -0.061456
|
|
92 H 7 S 1.835592 -1.038369 0.427502 -0.751105 0.382478
|
|
93 H 7 X 0.481974 -0.456368 0.385796 -0.427588 0.393832
|
|
94 H 7 Y -0.097785 0.263484 0.025740 0.388207 0.247229
|
|
95 H 7 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
96 H 8 S -0.339129 -0.299668 0.340062 0.580705 0.060377
|
|
97 H 8 S -1.826092 -1.038369 0.436533 0.745444 -0.375762
|
|
98 H 8 X -0.481110 -0.456368 0.390926 0.422499 -0.391743
|
|
99 H 8 Y -0.094455 -0.263484 -0.021053 0.388513 0.251247
|
|
100 H 8 Z -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
101 H 9 S -0.001764 -0.299668 -0.673089 0.004410 0.121832
|
|
102 H 9 S -0.009500 -1.038369 -0.864036 0.005661 -0.758240
|
|
103 H 9 X 0.315058 -0.000000 0.001494 0.247616 -0.002434
|
|
104 H 9 Y -0.002413 -0.526968 -0.649265 0.004254 -0.431090
|
|
105 H 9 Z -0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
106 H 10 S 0.340893 -0.299668 0.333027 -0.585115 0.061456
|
|
107 H 10 S 1.835592 -1.038369 0.427502 -0.751105 -0.382478
|
|
108 H 10 X -0.481974 0.456368 -0.385796 0.427588 0.393832
|
|
109 H 10 Y 0.097785 -0.263484 -0.025740 -0.388207 0.247229
|
|
110 H 10 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
111 H 11 S -0.339129 -0.299668 0.340062 0.580705 -0.060377
|
|
112 H 11 S -1.826092 -1.038369 0.436533 0.745444 0.375762
|
|
113 H 11 X 0.481110 0.456368 -0.390926 -0.422499 -0.391743
|
|
114 H 11 Y 0.094455 0.263484 0.021053 -0.388513 0.251247
|
|
115 H 11 Z 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
116 H 12 S -0.001764 -0.299668 -0.673089 0.004410 -0.121832
|
|
117 H 12 S -0.009500 -1.038369 -0.864036 0.005661 0.758240
|
|
118 H 12 X -0.315058 0.000000 -0.001494 -0.247616 -0.002434
|
|
119 H 12 Y 0.002413 0.526968 0.649265 -0.004254 -0.431090
|
|
120 H 12 Z -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
|
|
111 112 113 114
|
|
0.0001 0.0001 0.0001 0.0000
|
|
A A A A
|
|
1 C 1 S 0.001835 -0.033744 0.000000 -0.666582
|
|
2 C 1 S 0.003432 -0.023632 0.000000 -1.093025
|
|
3 C 1 S -0.023917 -0.303025 -0.000000 18.385634
|
|
4 C 1 X 0.083875 0.000000 0.087743 0.000000
|
|
5 C 1 Y 0.000940 0.184416 -0.000000 0.064478
|
|
6 C 1 Z -0.000000 0.000000 -0.000000 0.000000
|
|
7 C 1 X 5.062380 -0.000000 -9.372190 -0.000000
|
|
8 C 1 Y 0.003339 2.323416 0.000000 -10.442700
|
|
9 C 1 Z 0.000000 -0.000000 0.000000 -0.000000
|
|
10 C 1 XX -0.001637 -0.376631 0.000000 0.167344
|
|
11 C 1 YY 0.000844 0.609277 -0.000000 0.451023
|
|
12 C 1 ZZ 0.000793 -0.232645 0.000000 -0.618368
|
|
13 C 1 XY -0.118613 -0.000000 0.004813 -0.000000
|
|
14 C 1 XZ 0.000000 -0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.000000 0.000000 -0.000000 0.000000
|
|
16 C 2 S -0.330779 0.033744 -0.000000 0.666582
|
|
17 C 2 S -0.618753 0.023631 0.000000 1.093025
|
|
18 C 2 S 4.311713 0.303026 -0.000000 -18.385633
|
|
19 C 2 X 0.167864 0.159709 0.043871 0.055840
|
|
20 C 2 Y -0.048090 -0.092208 0.075987 -0.032239
|
|
21 C 2 Z 0.000000 -0.000000 -0.000000 -0.000000
|
|
22 C 2 X 1.797481 2.012137 -4.686095 -9.043643
|
|
23 C 2 Y 1.909242 -1.161708 -8.116555 5.221350
|
|
24 C 2 Z -0.000000 0.000000 -0.000000 0.000000
|
|
25 C 2 XX 0.004491 -0.362800 -0.003610 -0.380104
|
|
26 C 2 YY 0.138385 0.130154 0.003610 -0.238264
|
|
27 C 2 ZZ -0.142876 0.232645 -0.000000 0.618367
|
|
28 C 2 XY 0.253492 0.492954 -0.002407 0.141840
|
|
29 C 2 XZ -0.000000 0.000000 -0.000000 0.000000
|
|
30 C 2 YZ 0.000000 -0.000000 0.000000 -0.000000
|
|
31 C 3 S -0.332613 -0.033744 -0.000000 -0.666582
|
|
32 C 3 S -0.622185 -0.023631 -0.000000 -1.093025
|
|
33 C 3 S 4.335631 -0.303026 0.000000 18.385633
|
|
34 C 3 X 0.168330 -0.159709 -0.043871 -0.055840
|
|
35 C 3 Y 0.049162 -0.092208 0.075987 -0.032239
|
|
36 C 3 Z -0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 1.779370 -2.012137 4.686095 9.043643
|
|
38 C 3 Y -1.871195 -1.161708 -8.116555 5.221350
|
|
39 C 3 Z 0.000000 -0.000000 -0.000000 -0.000000
|
|
40 C 3 XX 0.003528 0.362800 0.003610 0.380104
|
|
41 C 3 YY 0.140140 -0.130154 -0.003610 0.238264
|
|
42 C 3 ZZ -0.143668 -0.232645 0.000000 -0.618367
|
|
43 C 3 XY -0.254240 0.492954 -0.002407 0.141840
|
|
44 C 3 XZ -0.000000 -0.000000 -0.000000 -0.000000
|
|
45 C 3 YZ 0.000000 -0.000000 0.000000 -0.000000
|
|
46 C 4 S -0.001835 0.033744 0.000000 0.666582
|
|
47 C 4 S -0.003432 0.023632 -0.000000 1.093025
|
|
48 C 4 S 0.023917 0.303025 -0.000000 -18.385634
|
|
49 C 4 X 0.083875 0.000000 -0.087743 0.000000
|
|
50 C 4 Y 0.000940 0.184416 0.000000 0.064478
|
|
51 C 4 Z -0.000000 -0.000000 0.000000 -0.000000
|
|
52 C 4 X 5.062380 -0.000000 9.372190 -0.000000
|
|
53 C 4 Y 0.003339 2.323416 -0.000000 -10.442700
|
|
54 C 4 Z -0.000000 0.000000 0.000000 0.000000
|
|
55 C 4 XX 0.001637 0.376631 0.000000 -0.167344
|
|
56 C 4 YY -0.000844 -0.609277 -0.000000 -0.451023
|
|
57 C 4 ZZ -0.000793 0.232645 0.000000 0.618368
|
|
58 C 4 XY 0.118613 0.000000 0.004813 0.000000
|
|
59 C 4 XZ -0.000000 -0.000000 -0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.000000 0.000000 0.000000
|
|
61 C 5 S 0.330779 -0.033744 -0.000000 -0.666582
|
|
62 C 5 S 0.618753 -0.023631 0.000000 -1.093025
|
|
63 C 5 S -4.311713 -0.303026 -0.000000 18.385633
|
|
64 C 5 X 0.167864 0.159709 -0.043871 0.055840
|
|
65 C 5 Y -0.048090 -0.092208 -0.075987 -0.032239
|
|
66 C 5 Z -0.000000 0.000000 0.000000 0.000000
|
|
67 C 5 X 1.797481 2.012137 4.686095 -9.043643
|
|
68 C 5 Y 1.909242 -1.161708 8.116555 5.221350
|
|
69 C 5 Z 0.000000 -0.000000 0.000000 -0.000000
|
|
70 C 5 XX -0.004491 0.362800 -0.003610 0.380104
|
|
71 C 5 YY -0.138385 -0.130154 0.003610 0.238264
|
|
72 C 5 ZZ 0.142876 -0.232645 -0.000000 -0.618367
|
|
73 C 5 XY -0.253492 -0.492954 -0.002407 -0.141840
|
|
74 C 5 XZ -0.000000 0.000000 0.000000 -0.000000
|
|
75 C 5 YZ -0.000000 -0.000000 0.000000 -0.000000
|
|
76 C 6 S 0.332613 0.033744 -0.000000 0.666582
|
|
77 C 6 S 0.622185 0.023631 -0.000000 1.093025
|
|
78 C 6 S -4.335631 0.303026 0.000000 -18.385633
|
|
79 C 6 X 0.168330 -0.159709 0.043871 -0.055840
|
|
80 C 6 Y 0.049162 -0.092208 -0.075987 -0.032239
|
|
81 C 6 Z 0.000000 -0.000000 0.000000 -0.000000
|
|
82 C 6 X 1.779370 -2.012137 -4.686095 9.043643
|
|
83 C 6 Y -1.871195 -1.161708 8.116555 5.221350
|
|
84 C 6 Z -0.000000 0.000000 -0.000000 0.000000
|
|
85 C 6 XX -0.003528 -0.362800 0.003610 -0.380104
|
|
86 C 6 YY -0.140140 0.130154 -0.003610 -0.238264
|
|
87 C 6 ZZ 0.143668 0.232645 0.000000 0.618367
|
|
88 C 6 XY 0.254240 -0.492954 -0.002407 -0.141840
|
|
89 C 6 XZ 0.000000 -0.000000 0.000000 -0.000000
|
|
90 C 6 YZ -0.000000 -0.000000 0.000000 -0.000000
|
|
91 H 7 S -0.105218 0.668570 -0.000000 0.030743
|
|
92 H 7 S 0.654840 1.763020 -0.000000 -2.541694
|
|
93 H 7 X 0.202433 0.514160 0.254002 0.383509
|
|
94 H 7 Y -0.393982 -0.296851 0.439944 -0.221419
|
|
95 H 7 Z -0.000000 -0.000000 -0.000000 -0.000000
|
|
96 H 8 S -0.105802 -0.668570 0.000000 -0.030743
|
|
97 H 8 S 0.658473 -1.763020 0.000000 2.541694
|
|
98 H 8 X 0.206196 -0.514160 -0.254002 -0.383509
|
|
99 H 8 Y 0.391594 -0.296851 0.439944 -0.221419
|
|
100 H 8 Z 0.000000 0.000000 -0.000000 0.000000
|
|
101 H 9 S -0.000584 0.668570 0.000000 0.030743
|
|
102 H 9 S 0.003632 1.763020 -0.000000 -2.541694
|
|
103 H 9 X -0.476015 0.000000 -0.508004 0.000000
|
|
104 H 9 Y 0.002065 0.593701 0.000000 0.442838
|
|
105 H 9 Z 0.000000 -0.000000 0.000000 -0.000000
|
|
106 H 10 S 0.105218 -0.668570 -0.000000 -0.030743
|
|
107 H 10 S -0.654840 -1.763020 -0.000000 2.541694
|
|
108 H 10 X 0.202433 0.514160 -0.254002 0.383509
|
|
109 H 10 Y -0.393982 -0.296851 -0.439944 -0.221419
|
|
110 H 10 Z -0.000000 0.000000 -0.000000 0.000000
|
|
111 H 11 S 0.105802 0.668570 0.000000 0.030743
|
|
112 H 11 S -0.658473 1.763020 0.000000 -2.541694
|
|
113 H 11 X 0.206196 -0.514160 0.254002 -0.383509
|
|
114 H 11 Y 0.391594 -0.296851 -0.439944 -0.221419
|
|
115 H 11 Z -0.000000 -0.000000 -0.000000 -0.000000
|
|
116 H 12 S 0.000584 -0.668570 0.000000 -0.030743
|
|
117 H 12 S -0.003632 -1.763020 -0.000000 2.541694
|
|
118 H 12 X -0.476015 0.000000 0.508004 0.000000
|
|
119 H 12 Y 0.002065 0.593701 -0.000000 0.442838
|
|
120 H 12 Z 0.000000 0.000000 0.000000 0.000000
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 61.17 TOTAL CPU TIME = 159.5 ( 2.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 163.1 SECONDS, CPU UTILIZATION IS 97.80%
|
|
|
|
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= 29143782
|
|
MEMORY REQUIRED FOR XINTRIPL= 28831302
|
|
MEMORY REQUIRED FOR XINTRIH= 17706177
|
|
MEMORY REQUIRED FOR DEN12CR= 3894840 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 49608432 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -231.5440337349
|
|
|
|
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 -0.030820, TOTAL E= -231.5748534344
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.029130, TOTAL E= -231.5731641834
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.035175, TOTAL E= -231.5792084025
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.035145, TOTAL E= -231.5791787233
|
|
|
|
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 -0.021347, TOTAL E= -231.5653803576
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.020143, TOTAL E= -231.5641771361
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.024451, TOTAL E= -231.5684842469
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.024430, TOTAL E= -231.5684632692
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.022093, TOTAL E= -231.5661265710
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.020888, TOTAL E= -231.5649217839
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.025201, TOTAL E= -231.5692344969
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.025180, TOTAL E= -231.5692134918
|
|
|
|
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: -231.5440337349 CORR.E= -0.8217887538
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -231.5748534344 CORR.E= -0.8526084534
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -231.5791787233 CORR.E= -0.8569337423
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 220.8
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 220.79 TOTAL CPU TIME = 380.3 ( 6.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 383.9 SECONDS, CPU UTILIZATION IS 99.04%
|
|
|
|
--------------------------------------
|
|
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 2.00430 1.86696
|
|
2 C 1 S 0.67274 0.48210
|
|
3 C 1 S 0.41085 0.26482
|
|
4 C 1 X 0.75141 0.65755
|
|
5 C 1 Y 0.72463 0.63571
|
|
6 C 1 Z 0.55935 0.50031
|
|
7 C 1 X 0.20473 0.29454
|
|
8 C 1 Y 0.17600 0.35005
|
|
9 C 1 Z 0.41124 0.43385
|
|
10 C 1 XX 0.00756 0.19386
|
|
11 C 1 YY 0.03465 0.19019
|
|
12 C 1 ZZ 0.02564 0.08971
|
|
13 C 1 XY 0.01862 0.06040
|
|
14 C 1 XZ 0.00918 0.03905
|
|
15 C 1 YZ 0.00000 0.01285
|
|
16 C 2 S 2.00430 1.86803
|
|
17 C 2 S 0.67274 0.48316
|
|
18 C 2 S 0.41085 0.26527
|
|
19 C 2 X 0.73132 0.63855
|
|
20 C 2 Y 0.74471 0.65674
|
|
21 C 2 Z 0.55935 0.50031
|
|
22 C 2 X 0.18318 0.33519
|
|
23 C 2 Y 0.19754 0.30792
|
|
24 C 2 Z 0.41124 0.43385
|
|
25 C 2 XX 0.00756 0.18288
|
|
26 C 2 YY 0.02789 0.18707
|
|
27 C 2 ZZ 0.03240 0.08995
|
|
28 C 2 XY 0.01154 0.08098
|
|
29 C 2 XZ 0.01626 0.01940
|
|
30 C 2 YZ 0.00000 0.03250
|
|
31 C 3 S 2.00430 1.86803
|
|
32 C 3 S 0.67274 0.48316
|
|
33 C 3 S 0.41085 0.26527
|
|
34 C 3 X 0.73132 0.63855
|
|
35 C 3 Y 0.74471 0.65674
|
|
36 C 3 Z 0.55935 0.50031
|
|
37 C 3 X 0.18318 0.33519
|
|
38 C 3 Y 0.19754 0.30792
|
|
39 C 3 Z 0.41124 0.43385
|
|
40 C 3 XX 0.00756 0.18288
|
|
41 C 3 YY 0.02789 0.18707
|
|
42 C 3 ZZ 0.03240 0.08995
|
|
43 C 3 XY 0.01154 0.08098
|
|
44 C 3 XZ 0.01626 0.01940
|
|
45 C 3 YZ 0.00000 0.03250
|
|
46 C 4 S 2.00430 1.86696
|
|
47 C 4 S 0.67274 0.48210
|
|
48 C 4 S 0.41085 0.26482
|
|
49 C 4 X 0.75141 0.65755
|
|
50 C 4 Y 0.72463 0.63571
|
|
51 C 4 Z 0.55935 0.50031
|
|
52 C 4 X 0.20473 0.29454
|
|
53 C 4 Y 0.17600 0.35005
|
|
54 C 4 Z 0.41124 0.43385
|
|
55 C 4 XX 0.00756 0.19386
|
|
56 C 4 YY 0.03465 0.19019
|
|
57 C 4 ZZ 0.02564 0.08971
|
|
58 C 4 XY 0.01862 0.06040
|
|
59 C 4 XZ 0.00918 0.03905
|
|
60 C 4 YZ 0.00000 0.01285
|
|
61 C 5 S 2.00430 1.86803
|
|
62 C 5 S 0.67274 0.48316
|
|
63 C 5 S 0.41085 0.26527
|
|
64 C 5 X 0.73132 0.63855
|
|
65 C 5 Y 0.74471 0.65674
|
|
66 C 5 Z 0.55935 0.50031
|
|
67 C 5 X 0.18318 0.33519
|
|
68 C 5 Y 0.19754 0.30792
|
|
69 C 5 Z 0.41124 0.43385
|
|
70 C 5 XX 0.00756 0.18288
|
|
71 C 5 YY 0.02789 0.18707
|
|
72 C 5 ZZ 0.03240 0.08995
|
|
73 C 5 XY 0.01154 0.08098
|
|
74 C 5 XZ 0.01626 0.01940
|
|
75 C 5 YZ 0.00000 0.03250
|
|
76 C 6 S 2.00430 1.86803
|
|
77 C 6 S 0.67274 0.48316
|
|
78 C 6 S 0.41085 0.26527
|
|
79 C 6 X 0.73132 0.63855
|
|
80 C 6 Y 0.74471 0.65674
|
|
81 C 6 Z 0.55935 0.50031
|
|
82 C 6 X 0.18318 0.33519
|
|
83 C 6 Y 0.19754 0.30792
|
|
84 C 6 Z 0.41124 0.43385
|
|
85 C 6 XX 0.00756 0.18288
|
|
86 C 6 YY 0.02789 0.18707
|
|
87 C 6 ZZ 0.03240 0.08995
|
|
88 C 6 XY 0.01154 0.08098
|
|
89 C 6 XZ 0.01626 0.01940
|
|
90 C 6 YZ 0.00000 0.03250
|
|
91 H 7 S 0.75527 0.59141
|
|
92 H 7 S 0.20025 0.24776
|
|
93 H 7 X 0.01672 0.03644
|
|
94 H 7 Y 0.00934 0.02369
|
|
95 H 7 Z 0.00755 0.01988
|
|
96 H 8 S 0.75527 0.59141
|
|
97 H 8 S 0.20025 0.24776
|
|
98 H 8 X 0.01672 0.03644
|
|
99 H 8 Y 0.00934 0.02369
|
|
100 H 8 Z 0.00755 0.01988
|
|
101 H 9 S 0.75527 0.59710
|
|
102 H 9 S 0.20025 0.24822
|
|
103 H 9 X 0.00564 0.01771
|
|
104 H 9 Y 0.02041 0.04315
|
|
105 H 9 Z 0.00755 0.01988
|
|
106 H 10 S 0.75527 0.59141
|
|
107 H 10 S 0.20025 0.24776
|
|
108 H 10 X 0.01672 0.03644
|
|
109 H 10 Y 0.00934 0.02369
|
|
110 H 10 Z 0.00755 0.01988
|
|
111 H 11 S 0.75527 0.59141
|
|
112 H 11 S 0.20025 0.24776
|
|
113 H 11 X 0.01672 0.03644
|
|
114 H 11 Y 0.00934 0.02369
|
|
115 H 11 Z 0.00755 0.01988
|
|
116 H 12 S 0.75527 0.59710
|
|
117 H 12 S 0.20025 0.24822
|
|
118 H 12 X 0.00564 0.01771
|
|
119 H 12 Y 0.02041 0.04315
|
|
120 H 12 Z 0.00755 0.01988
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.8837073
|
|
2 0.4576465 4.8837073
|
|
3 -0.0300890 0.4576465 4.8837073
|
|
4 -0.0477436 -0.0300890 0.4576465 4.8837073
|
|
5 -0.0300890 -0.0477436 -0.0300890 0.4576465 4.8837073
|
|
6 0.4576465 -0.0300890 -0.0477436 -0.0300890 0.4576465
|
|
7 -0.0391309 0.3842359 -0.0391309 0.0069612 -0.0000935
|
|
8 0.0069612 -0.0391309 0.3842359 -0.0391309 0.0069612
|
|
9 -0.0000935 0.0069612 -0.0391309 0.3842359 -0.0391309
|
|
10 0.0069612 -0.0000935 0.0069612 -0.0391309 0.3842359
|
|
11 -0.0391309 0.0069612 -0.0000935 0.0069612 -0.0391309
|
|
12 0.3842359 -0.0391309 0.0069612 -0.0000935 0.0069612
|
|
|
|
6 7 8 9 10
|
|
|
|
6 4.8837073
|
|
7 0.0069612 0.6910692
|
|
8 -0.0000935 -0.0106535 0.6910692
|
|
9 0.0069612 -0.0002514 -0.0106535 0.6910692
|
|
10 -0.0391309 0.0000554 -0.0002514 -0.0106535 0.6910692
|
|
11 0.3842359 -0.0002514 0.0000554 -0.0002514 -0.0106535
|
|
12 -0.0391309 -0.0106535 -0.0002514 0.0000554 -0.0002514
|
|
|
|
11 12
|
|
|
|
11 0.6910692
|
|
12 -0.0106535 0.6910692
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.010882 -0.010882 6.071966 -0.071966
|
|
2 C 6.010882 -0.010882 6.081823 -0.081823
|
|
3 C 6.010882 -0.010882 6.081823 -0.081823
|
|
4 C 6.010882 -0.010882 6.071966 -0.071966
|
|
5 C 6.010882 -0.010882 6.081823 -0.081823
|
|
6 C 6.010882 -0.010882 6.081823 -0.081823
|
|
7 H 0.989118 0.010882 0.919169 0.080831
|
|
8 H 0.989118 0.010882 0.919169 0.080831
|
|
9 H 0.989118 0.010882 0.926049 0.073951
|
|
10 H 0.989118 0.010882 0.919169 0.080831
|
|
11 H 0.989118 0.010882 0.919169 0.080831
|
|
12 H 0.989118 0.010882 0.926049 0.073951
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01
|
|
2 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01
|
|
3 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01
|
|
4 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01
|
|
5 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01
|
|
6 C 3.09 2.83 0.10 0.00 0.00 0.00 0.00 6.01
|
|
7 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
8 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
9 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
10 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
11 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
12 H 0.96 0.03 0.00 0.00 0.00 0.00 0.00 0.99
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 1.393 1.363 1 4 2.785 0.066 1 6 1.393 1.363
|
|
1 12 1.081 0.917 2 3 1.393 1.363 2 5 2.785 0.066
|
|
2 7 1.081 0.917 3 4 1.393 1.363 3 6 2.785 0.066
|
|
3 8 1.081 0.917 4 5 1.393 1.363 4 9 1.081 0.917
|
|
5 6 1.393 1.363 5 10 1.081 0.917 6 11 1.081 0.917
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.087 3.730 0.357
|
|
2 C 4.087 3.730 0.357
|
|
3 C 4.087 3.730 0.357
|
|
4 C 4.087 3.730 0.357
|
|
5 C 4.087 3.730 0.357
|
|
6 C 4.087 3.730 0.357
|
|
7 H 0.993 0.927 0.066
|
|
8 H 0.993 0.927 0.066
|
|
9 H 0.993 0.927 0.066
|
|
10 H 0.993 0.927 0.066
|
|
11 H 0.993 0.927 0.066
|
|
12 H 0.993 0.927 0.066
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 -0.000000 0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 380.3 ( 6.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 384.0 SECONDS, CPU UTILIZATION IS 99.04%
|
|
94221842 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:54:29 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 363.873 + 16.429 = 380.302
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-9.local were:
|
|
-rw-rw-r-- 1 scemama scemama 788054 Jul 26 16:54 /state/partition1/1174851/benzene.dat
|
|
-rw-rw-r-- 1 scemama scemama 1175 Jul 26 16:48 /state/partition1/1174851/benzene.F05
|
|
-rw-rw-r-- 1 scemama scemama 151033424 Jul 26 16:48 /state/partition1/1174851/benzene.F08
|
|
-rw-rw-r-- 1 scemama scemama 50271560 Jul 26 16:48 /state/partition1/1174851/benzene.F09
|
|
-rw-rw-r-- 1 scemama scemama 2552160 Jul 26 16:54 /state/partition1/1174851/benzene.F10
|
|
-rw-rw-r-- 1 scemama scemama 8549376 Jul 26 16:49 /state/partition1/1174851/benzene.F70
|
|
-rw-rw-r-- 1 scemama scemama 155793600 Jul 26 16:49 /state/partition1/1174851/benzene.F71
|
|
-rw-rw-r-- 1 scemama scemama 1698801984 Jul 26 16:48 /state/partition1/1174851/benzene.F72
|
|
-rw-rw-r-- 1 scemama scemama 78120 Jul 26 16:50 /state/partition1/1174851/benzene.F73
|
|
-rw-rw-r-- 1 scemama scemama 217954800 Jul 26 16:50 /state/partition1/1174851/benzene.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:48 /state/partition1/1174851/benzene.F75
|
|
-rw-rw-r-- 1 scemama scemama 12555000 Jul 26 16:51 /state/partition1/1174851/benzene.F76
|
|
-rw-rw-r-- 1 scemama scemama 482614200 Jul 26 16:51 /state/partition1/1174851/benzene.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F81
|
|
-rw-rw-r-- 1 scemama scemama 15568200 Jul 26 16:50 /state/partition1/1174851/benzene.F82
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F83
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F84
|
|
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:49 /state/partition1/1174851/benzene.F85
|
|
-rw-rw-r-- 1 scemama scemama 598441608 Jul 26 16:50 /state/partition1/1174851/benzene.F86
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F87
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:49 /state/partition1/1174851/benzene.F88
|
|
-rw-rw-r-- 1 scemama scemama 15579360 Jul 26 16:50 /state/partition1/1174851/benzene.F89
|
|
-rw-rw-r-- 1 scemama scemama 1107072 Jul 26 16:50 /state/partition1/1174851/benzene.F90
|
|
-rw-rw-r-- 1 scemama scemama 4151520 Jul 26 16:50 /state/partition1/1174851/benzene.F91
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:50 /state/partition1/1174851/benzene.F92
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:50 /state/partition1/1174851/benzene.F93
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:50 /state/partition1/1174851/benzene.F94
|
|
-rw-rw-r-- 1 scemama scemama 55800 Jul 26 16:50 /state/partition1/1174851/benzene.F95
|
|
-rw-rw-r-- 1 scemama scemama 77841000 Jul 26 16:50 /state/partition1/1174851/benzene.F96
|
|
-rw-rw-r-- 1 scemama scemama 31158720 Jul 26 16:50 /state/partition1/1174851/benzene.F97
|
|
-rw-rw-r-- 1 scemama scemama 55800 Jul 26 16:50 /state/partition1/1174851/benzene.F98
|
|
-rw-rw-r-- 1 scemama scemama 77841000 Jul 26 16:50 /state/partition1/1174851/benzene.F99
|