4042 lines
253 KiB
Plaintext
4042 lines
253 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 15:55:27 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/partition1/1174820
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GAMESS supplementary output files will be written to /state/partition1/1174820
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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 15:55:27 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-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>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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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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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-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 120 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 114
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 114
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 118512 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 120
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 114
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91881 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 7260 INTEGRALS, T= 0.01
|
|
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
|
|
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
|
|
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
|
|
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
|
|
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
|
|
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
|
|
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
|
|
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14880
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8584
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3188
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3991
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12458
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11546
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7885
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6406
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6983
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =11854
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3700
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14164
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 20
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 5669
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14989
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 201
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 98
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 137 INTLOC = 4248
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 145 INTLOC = 2335
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 153 INTLOC = 7908
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 162 INTLOC = 4067
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 188 INTLOC = 5980
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 217 INTLOC = 6783
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 284 INTLOC =10622
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 298 INTLOC = 3337
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 312 INTLOC = 9687
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 352 INTLOC = 522
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 367 INTLOC =11976
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC =10527
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 430 INTLOC = 5065
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 447 INTLOC =12543
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 467 INTLOC = 2600
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 515 INTLOC =10797
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 535 INTLOC = 3985
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 557 INTLOC =11382
|
|
II,JST,KST,LST = 49 1 1 1 NREC = 612 INTLOC =11048
|
|
II,JST,KST,LST = 50 1 1 1 NREC = 634 INTLOC = 7431
|
|
II,JST,KST,LST = 51 1 1 1 NREC = 660 INTLOC = 1921
|
|
II,JST,KST,LST = 52 1 1 1 NREC = 720 INTLOC = 1682
|
|
II,JST,KST,LST = 53 1 1 1 NREC = 744 INTLOC = 7877
|
|
II,JST,KST,LST = 54 1 1 1 NREC = 773 INTLOC = 3134
|
|
SCHWARZ INEQUALITY TEST SKIPPED 60516 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 12571452
|
|
839 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 3.34 TOTAL CPU TIME = 3.4 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 98.54%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 203.8798333247
|
|
MAXIT = 200 NPUNCH= 2
|
|
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
|
|
DENSITY MATRIX CONV= 1.00E-06
|
|
SOSCF WILL OPTIMIZE 1953 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 140292 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -230.2071863644 -230.2071863644 0.178450840 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -230.6890921557 -0.4819057913 0.053548684 0.059215544 0.000000000 0.000000000
|
|
3 2 0 -230.7175946207 -0.0285024649 0.012697033 0.020006284 0.000000000 0.000000000
|
|
4 3 0 -230.7221414546 -0.0045468339 0.002970304 0.002857716 0.000000000 0.000000000
|
|
5 4 0 -230.7222425925 -0.0001011379 0.000732290 0.000352123 0.000000000 0.000000000
|
|
6 5 0 -230.7222449039 -0.0000023114 0.000134177 0.000075893 0.000000000 0.000000000
|
|
7 6 0 -230.7222449797 -0.0000000758 0.000013504 0.000007103 0.000000000 0.000000000
|
|
8 7 0 -230.7222449810 -0.0000000013 0.000001862 0.000001029 0.000000000 0.000000000
|
|
9 8 0 -230.7222449811 -0.0000000000 0.000000305 0.000000157 0.000000000 0.000000000
|
|
10 9 0 -230.7222449811 -0.0000000000 0.000000057 0.000000023 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.2 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -230.7222449811 AFTER 10 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-11.2379 -11.2373 -11.2373 -11.2361 -11.2361
|
|
A A A A A
|
|
1 C 1 S 0.408811 0.543127 -0.199092 -0.491898 -0.304976
|
|
2 C 1 S 0.001453 0.002335 -0.000856 -0.002337 -0.001449
|
|
3 C 1 S -0.001867 -0.004376 0.001604 0.005592 0.003467
|
|
4 C 1 X 0.000000 -0.000015 -0.000042 -0.000036 0.000058
|
|
5 C 1 Y 0.000089 0.000051 -0.000019 -0.000041 -0.000025
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 C 1 X 0.000000 0.000525 0.001432 0.000374 -0.000603
|
|
8 C 1 Y -0.000238 0.000348 -0.000128 -0.001302 -0.000807
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 C 1 XX -0.000043 -0.000020 0.000007 -0.000177 -0.000110
|
|
11 C 1 YY 0.000107 0.000092 -0.000034 -0.000264 -0.000163
|
|
12 C 1 ZZ -0.000064 -0.000072 0.000026 0.000441 0.000273
|
|
13 C 1 XY 0.000000 0.000002 0.000006 0.000073 -0.000118
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 C 2 S 0.408811 0.099145 -0.569908 -0.018168 0.578484
|
|
17 C 2 S 0.001453 0.000426 -0.002450 -0.000086 0.002748
|
|
18 C 2 S -0.001867 -0.000799 0.004592 0.000207 -0.006577
|
|
19 C 2 X -0.000077 -0.000030 0.000043 0.000035 -0.000041
|
|
20 C 2 Y 0.000045 -0.000034 -0.000034 0.000058 0.000026
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
22 C 2 X 0.000206 0.000696 0.000447 -0.000313 -0.001337
|
|
23 C 2 Y -0.000119 0.001333 0.000044 -0.000638 0.000746
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
25 C 2 XX 0.000070 0.000007 -0.000068 0.000095 0.000288
|
|
26 C 2 YY -0.000006 0.000006 -0.000008 -0.000111 0.000230
|
|
27 C 2 ZZ -0.000064 -0.000013 0.000076 0.000016 -0.000518
|
|
28 C 2 XY -0.000075 -0.000013 0.000059 0.000071 -0.000049
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
31 C 3 S 0.408811 -0.443982 -0.370816 0.510066 -0.273508
|
|
32 C 3 S 0.001453 -0.001909 -0.001594 0.002423 -0.001299
|
|
33 C 3 S -0.001867 0.003577 0.002988 -0.005799 0.003110
|
|
34 C 3 X -0.000077 0.000051 0.000013 -0.000021 0.000050
|
|
35 C 3 Y -0.000045 -0.000004 0.000047 -0.000049 -0.000040
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
37 C 3 X 0.000206 -0.000242 0.000791 -0.001337 0.000314
|
|
38 C 3 Y 0.000119 0.000989 -0.000895 -0.000384 0.000904
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
40 C 3 XX 0.000070 -0.000049 -0.000047 0.000300 -0.000043
|
|
41 C 3 YY -0.000006 -0.000010 -0.000002 0.000157 -0.000202
|
|
42 C 3 ZZ -0.000064 0.000059 0.000049 -0.000457 0.000245
|
|
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63 C 5 S -0.001867 0.000799 -0.004592 0.000207 -0.006577
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64 C 5 X 0.000077 -0.000030 0.000043 -0.000035 0.000041
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65 C 5 Y -0.000045 -0.000034 -0.000034 -0.000058 -0.000026
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99 H 8 Y -0.000067 0.000090 0.000079 -0.000180 0.000087
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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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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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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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37 C 3 X 0.022962 0.054363 -0.010080 -0.048103 0.057663
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38 C 3 Y -0.046856 0.031386 -0.005820 0.083317 0.034198
|
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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 0.009389 0.002899 0.010099 -0.007590 0.010798
|
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41 C 3 YY -0.011365 -0.001426 -0.011213 0.007590 -0.010196
|
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42 C 3 ZZ 0.001976 -0.001473 0.001114 -0.000000 -0.000602
|
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43 C 3 XY -0.005453 0.004325 0.021312 0.005060 -0.012609
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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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52 C 4 X 0.000872 0.000000 0.000000 0.096206 0.000098
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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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60 C 4 YZ 0.000000 0.000000 0.000000 0.000000 0.000000
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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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71 C 5 YY -0.011454 -0.001426 -0.011213 -0.007590 -0.012483
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80 C 6 Y 0.137918 -0.094820 -0.064000 0.239673 0.023503
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82 C 6 X -0.022962 -0.054363 -0.010080 -0.048103 0.057663
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98 H 8 X -0.006290 -0.011355 0.011430 -0.002707 -0.005357
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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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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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18 C 2 S 0.058661 0.000000 0.000514 -0.000295 0.000000
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21 C 2 Z 0.000000 0.215435 0.000000 0.000000 0.151368
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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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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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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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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
|
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-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
|
|
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
|
|
|
|
31 32 33 34 35
|
|
0.4383 0.4383 0.4708 0.4708 0.5848
|
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A A A A A
|
|
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
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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 1.138939 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
|
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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
|
|
33 C 3 S -2.421021 -1.431093 -1.109100 1.887478 0.000000
|
|
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
|
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41 C 3 YY -0.012960 -0.020484 0.014516 -0.005742 -0.029339
|
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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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49 C 4 X -0.003003 -0.000031 -0.001491 0.194645 -0.291355
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50 C 4 Y -0.001631 0.158988 -0.100081 -0.000767 -0.000000
|
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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 -1.138939 -0.011685 -0.017802 2.323872 0.479008
|
|
53 C 4 Y -0.018215 1.775362 -0.283856 -0.002174 -0.000000
|
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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 -0.000297 0.028941 0.035273 0.000270 0.000000
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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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31 C 3 S -0.009477 0.000000 0.000000 0.058164 0.098120
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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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36 C 3 Z 0.000000 -0.531342 0.277594 0.000000 0.000000
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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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41 C 3 YY -0.011819 0.000000 0.000000 0.153206 0.043814
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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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59 C 4 XZ 0.000000 0.099327 0.004190 0.000000 0.000000
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60 C 4 YZ 0.000000 -0.000009 0.000221 0.000000 0.000000
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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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71 C 5 YY -0.013964 0.000000 0.000000 0.152159 -0.047325
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72 C 5 ZZ 0.079373 0.000000 0.000000 -0.020475 0.036425
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73 C 5 XY -0.043762 0.000000 0.000000 0.029418 -0.201242
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76 C 6 S -0.009477 0.000000 0.000000 -0.058164 -0.098120
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78 C 6 S -0.045459 0.000000 0.000000 -0.524725 -0.885189
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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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81 C 6 Z 0.000000 -0.531342 0.277594 0.000000 0.000000
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82 C 6 X 0.047400 0.000000 0.000000 -0.494718 1.219638
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83 C 6 Y -0.463983 0.000000 0.000000 1.795307 -0.529383
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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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95 H 7 Z 0.000000 -0.002434 -0.001545 0.000000 0.000000
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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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57 C 4 ZZ 0.000691 0.056535 0.000000 -0.106645 -0.016593
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58 C 4 XY 0.149915 -0.001833 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
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60 C 4 YZ 0.000000 0.000000 -0.044891 0.000000 0.000000
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61 C 5 S 0.011357 -0.006743 0.000000 0.007830 -0.191454
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62 C 5 S 0.003211 -0.001906 0.000000 0.059004 -0.424948
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63 C 5 S -1.307693 0.776469 0.000000 -2.323496 1.084248
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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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37 C 3 X -0.645444 -0.330292 0.000000 0.000000 1.261035
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42 C 3 ZZ 0.015113 -0.006857 0.000000 0.000000 0.043189
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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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71 72 73 74 75
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1.5171 1.5171 1.7199 1.7451 1.7451
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1.7690 1.8155 1.8733 1.8733 1.9016
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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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4 C 1 X 0.741595 0.001430 0.374467 0.430001 0.000323
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2.2707 2.2707 2.2890 2.2890 2.3356
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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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2 C 1 S 0.277842 -0.001203 0.001006 -1.004607 -0.210144
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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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7 C 1 X 0.000222 0.051367 -1.061552 -0.001063 -0.000000
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8 C 1 Y 0.512431 -0.002218 0.000125 -0.125042 -5.042862
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10 C 1 XX -0.304171 0.001317 -0.000323 0.323182 0.734110
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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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46 C 4 S -0.108034 0.000468 -0.000495 0.494230 0.219867
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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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54 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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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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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 -0.053612 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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66 C 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000
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67 C 5 X -0.197927 0.398029 -0.358758 -0.405889 -4.367246
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68 C 5 Y 0.165769 -0.200368 -0.404696 -0.827825 2.521432
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71 C 5 YY 0.216854 0.019179 0.531806 0.563183 0.571914
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72 C 5 ZZ 0.121333 -0.212271 -0.062838 0.036195 -0.819438
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77 C 6 S 0.139963 0.240017 -0.869512 -0.503174 0.210146
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78 C 6 S 0.283126 0.485522 1.200015 0.694417 -10.804545
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79 C 6 X 0.256748 0.651971 0.199629 -0.004828 -0.009775
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80 C 6 Y 0.360968 0.252362 -0.005233 0.205424 -0.005644
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82 C 6 X 0.201366 0.396301 -0.359570 0.405170 4.367246
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83 C 6 Y 0.167497 0.198925 0.406352 -0.827014 2.521432
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86 C 6 YY -0.216679 0.021056 0.532932 -0.562118 -0.571914
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87 C 6 ZZ -0.123166 -0.211213 -0.062766 -0.036320 0.819438
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88 C 6 XY 0.100904 0.434790 0.003248 -0.578465 0.324392
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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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97 H 8 S 0.240024 0.411607 -0.009179 -0.005311 0.816868
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98 H 8 X 0.370477 0.697590 -0.027570 -0.360216 -0.432392
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104 H 9 Y 0.911328 -0.003945 0.000236 -0.235884 0.499284
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107 H 10 S 0.236451 -0.413670 0.009190 -0.005292 0.816868
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108 H 10 X -0.364423 0.700771 -0.028291 0.360160 0.432392
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118 H 12 X 0.000272 0.062739 0.595932 0.000596 0.000000
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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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3 C 1 S -0.000000 0.736342 0.000494 1.954190
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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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21 C 2 Z 0.000000 0.000000 0.000000 0.000000
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22 C 2 X 0.976867 0.130407 0.255198 -0.438313
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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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36 C 3 Z 0.000000 0.000000 0.000000 0.000000
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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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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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107 H 10 S 0.000000 0.139751 0.242431 0.011461
|
|
108 H 10 X 0.252536 -0.247921 -0.655590 0.535874
|
|
109 H 10 Y 0.437405 0.368474 0.248609 -0.309387
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.000000
|
|
111 H 11 S 0.000000 0.585873 -1.013190 1.041593
|
|
112 H 11 S -0.000000 0.140076 -0.242243 -0.011461
|
|
113 H 11 X -0.252536 -0.248801 0.655256 -0.535874
|
|
114 H 11 Y 0.437405 -0.368807 0.248114 -0.309387
|
|
115 H 11 Z 0.000000 0.000000 0.000000 0.000000
|
|
116 H 12 S 0.000000 -1.170385 -0.000786 -1.041592
|
|
117 H 12 S 0.000000 -0.279827 -0.000188 0.011461
|
|
118 H 12 X -0.505072 0.000151 -0.225249 -0.000000
|
|
119 H 12 Y -0.000000 0.798814 0.000536 0.618774
|
|
120 H 12 Z 0.000000 0.000000 0.000000 0.000000
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.90 TOTAL CPU TIME = 5.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.5 SECONDS, CPU UTILIZATION IS 96.17%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00430 1.86686
|
|
2 C 1 S 0.66229 0.47734
|
|
3 C 1 S 0.43192 0.26752
|
|
4 C 1 X 0.75699 0.66410
|
|
5 C 1 Y 0.72294 0.63829
|
|
6 C 1 Z 0.52789 0.47358
|
|
7 C 1 X 0.19284 0.29438
|
|
8 C 1 Y 0.19624 0.35561
|
|
9 C 1 Z 0.44556 0.46436
|
|
10 C 1 XX 0.00423 0.19591
|
|
11 C 1 YY 0.03222 0.19060
|
|
12 C 1 ZZ 0.02396 0.08468
|
|
13 C 1 XY 0.01527 0.05673
|
|
14 C 1 XZ 0.00551 0.03534
|
|
15 C 1 YZ 0.00000 0.00897
|
|
16 C 2 S 2.00430 1.86792
|
|
17 C 2 S 0.66229 0.47842
|
|
18 C 2 S 0.43192 0.26798
|
|
19 C 2 X 0.73145 0.64226
|
|
20 C 2 Y 0.74848 0.66231
|
|
21 C 2 Z 0.52789 0.47358
|
|
22 C 2 X 0.19539 0.33934
|
|
23 C 2 Y 0.19369 0.30916
|
|
24 C 2 Z 0.44556 0.46436
|
|
25 C 2 XX 0.00423 0.18384
|
|
26 C 2 YY 0.02603 0.18895
|
|
27 C 2 ZZ 0.03015 0.08492
|
|
28 C 2 XY 0.00795 0.07731
|
|
29 C 2 XZ 0.01283 0.01556
|
|
30 C 2 YZ 0.00000 0.02875
|
|
31 C 3 S 2.00430 1.86792
|
|
32 C 3 S 0.66229 0.47842
|
|
33 C 3 S 0.43192 0.26798
|
|
34 C 3 X 0.73145 0.64226
|
|
35 C 3 Y 0.74848 0.66231
|
|
36 C 3 Z 0.52789 0.47358
|
|
37 C 3 X 0.19539 0.33934
|
|
38 C 3 Y 0.19369 0.30916
|
|
39 C 3 Z 0.44556 0.46436
|
|
40 C 3 XX 0.00423 0.18384
|
|
41 C 3 YY 0.02603 0.18895
|
|
42 C 3 ZZ 0.03015 0.08492
|
|
43 C 3 XY 0.00795 0.07731
|
|
44 C 3 XZ 0.01283 0.01556
|
|
45 C 3 YZ 0.00000 0.02875
|
|
46 C 4 S 2.00430 1.86686
|
|
47 C 4 S 0.66229 0.47734
|
|
48 C 4 S 0.43192 0.26752
|
|
49 C 4 X 0.75699 0.66410
|
|
50 C 4 Y 0.72294 0.63829
|
|
51 C 4 Z 0.52789 0.47358
|
|
52 C 4 X 0.19284 0.29438
|
|
53 C 4 Y 0.19624 0.35561
|
|
54 C 4 Z 0.44556 0.46436
|
|
55 C 4 XX 0.00423 0.19591
|
|
56 C 4 YY 0.03222 0.19060
|
|
57 C 4 ZZ 0.02396 0.08468
|
|
58 C 4 XY 0.01527 0.05673
|
|
59 C 4 XZ 0.00551 0.03534
|
|
60 C 4 YZ 0.00000 0.00897
|
|
61 C 5 S 2.00430 1.86792
|
|
62 C 5 S 0.66229 0.47842
|
|
63 C 5 S 0.43192 0.26798
|
|
64 C 5 X 0.73145 0.64226
|
|
65 C 5 Y 0.74848 0.66231
|
|
66 C 5 Z 0.52789 0.47358
|
|
67 C 5 X 0.19539 0.33934
|
|
68 C 5 Y 0.19369 0.30916
|
|
69 C 5 Z 0.44556 0.46436
|
|
70 C 5 XX 0.00423 0.18384
|
|
71 C 5 YY 0.02603 0.18895
|
|
72 C 5 ZZ 0.03015 0.08492
|
|
73 C 5 XY 0.00795 0.07731
|
|
74 C 5 XZ 0.01283 0.01556
|
|
75 C 5 YZ 0.00000 0.02875
|
|
76 C 6 S 2.00430 1.86792
|
|
77 C 6 S 0.66229 0.47842
|
|
78 C 6 S 0.43192 0.26798
|
|
79 C 6 X 0.73145 0.64226
|
|
80 C 6 Y 0.74848 0.66231
|
|
81 C 6 Z 0.52789 0.47358
|
|
82 C 6 X 0.19539 0.33934
|
|
83 C 6 Y 0.19369 0.30916
|
|
84 C 6 Z 0.44556 0.46436
|
|
85 C 6 XX 0.00423 0.18384
|
|
86 C 6 YY 0.02603 0.18895
|
|
87 C 6 ZZ 0.03015 0.08492
|
|
88 C 6 XY 0.00795 0.07731
|
|
89 C 6 XZ 0.01283 0.01556
|
|
90 C 6 YZ 0.00000 0.02875
|
|
91 H 7 S 0.76347 0.59969
|
|
92 H 7 S 0.18254 0.24420
|
|
93 H 7 X 0.01763 0.03386
|
|
94 H 7 Y 0.00844 0.02087
|
|
95 H 7 Z 0.00576 0.01775
|
|
96 H 8 S 0.76347 0.59969
|
|
97 H 8 S 0.18254 0.24420
|
|
98 H 8 X 0.01763 0.03386
|
|
99 H 8 Y 0.00844 0.02087
|
|
100 H 8 Z 0.00576 0.01775
|
|
101 H 9 S 0.76347 0.60554
|
|
102 H 9 S 0.18254 0.24467
|
|
103 H 9 X 0.00385 0.01492
|
|
104 H 9 Y 0.02223 0.04078
|
|
105 H 9 Z 0.00576 0.01775
|
|
106 H 10 S 0.76347 0.59969
|
|
107 H 10 S 0.18254 0.24420
|
|
108 H 10 X 0.01763 0.03386
|
|
109 H 10 Y 0.00844 0.02087
|
|
110 H 10 Z 0.00576 0.01775
|
|
111 H 11 S 0.76347 0.59969
|
|
112 H 11 S 0.18254 0.24420
|
|
113 H 11 X 0.01763 0.03386
|
|
114 H 11 Y 0.00844 0.02087
|
|
115 H 11 Z 0.00576 0.01775
|
|
116 H 12 S 0.76347 0.60554
|
|
117 H 12 S 0.18254 0.24467
|
|
118 H 12 X 0.00385 0.01492
|
|
119 H 12 Y 0.02223 0.04078
|
|
120 H 12 Z 0.00576 0.01775
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6866582
|
|
2 0.5573714 4.6866582
|
|
3 -0.0518010 0.5573714 4.6866582
|
|
4 -0.0374340 -0.0518010 0.5573714 4.6866582
|
|
5 -0.0518010 -0.0374340 -0.0518010 0.5573714 4.6866582
|
|
6 0.5573714 -0.0518010 -0.0374340 -0.0518010 0.5573714
|
|
7 -0.0359499 0.4219617 -0.0359499 0.0060834 -0.0004303
|
|
8 0.0060835 -0.0359499 0.4219617 -0.0359499 0.0060835
|
|
9 -0.0004303 0.0060835 -0.0359499 0.4219617 -0.0359499
|
|
10 0.0060834 -0.0004303 0.0060835 -0.0359499 0.4219617
|
|
11 -0.0359499 0.0060835 -0.0004303 0.0060835 -0.0359499
|
|
12 0.4219617 -0.0359499 0.0060835 -0.0004303 0.0060835
|
|
|
|
6 7 8 9 10
|
|
|
|
6 4.6866582
|
|
7 0.0060835 0.6343552
|
|
8 -0.0004303 -0.0090019 0.6343552
|
|
9 0.0060835 -0.0001767 -0.0090019 0.6343552
|
|
10 -0.0359499 0.0000400 -0.0001767 -0.0090019 0.6343552
|
|
11 0.4219617 -0.0001767 0.0000400 -0.0001767 -0.0090019
|
|
12 -0.0359499 -0.0090019 -0.0001767 0.0000400 -0.0001767
|
|
|
|
11 12
|
|
|
|
11 0.6343552
|
|
12 -0.0090019 0.6343552
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.022163 -0.022163 6.074270 -0.074270
|
|
2 C 6.022163 -0.022163 6.084661 -0.084661
|
|
3 C 6.022163 -0.022163 6.084661 -0.084661
|
|
4 C 6.022163 -0.022163 6.074270 -0.074270
|
|
5 C 6.022163 -0.022163 6.084661 -0.084661
|
|
6 C 6.022163 -0.022163 6.084661 -0.084661
|
|
7 H 0.977837 0.022163 0.916376 0.083624
|
|
8 H 0.977837 0.022163 0.916376 0.083624
|
|
9 H 0.977837 0.022163 0.923655 0.076345
|
|
10 H 0.977837 0.022163 0.916376 0.083624
|
|
11 H 0.977837 0.022163 0.916376 0.083624
|
|
12 H 0.977837 0.022163 0.923655 0.076345
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
2 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
3 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
4 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
5 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
6 C 3.10 2.84 0.08 0.00 0.00 0.00 0.00 6.02
|
|
7 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
8 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
10 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
11 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
12 H 0.95 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 1.393 1.461 1 4 2.785 0.085 1 6 1.393 1.461
|
|
1 12 1.081 0.977 2 3 1.393 1.461 2 5 2.785 0.085
|
|
2 7 1.081 0.977 3 4 1.393 1.461 3 6 2.785 0.085
|
|
3 8 1.081 0.977 4 5 1.393 1.461 4 9 1.081 0.977
|
|
5 6 1.393 1.461 5 10 1.081 0.977 6 11 1.081 0.977
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.986 3.986 -0.000
|
|
2 C 3.986 3.986 0.000
|
|
3 C 3.986 3.986 -0.000
|
|
4 C 3.986 3.986 -0.000
|
|
5 C 3.986 3.986 0.000
|
|
6 C 3.986 3.986 -0.000
|
|
7 H 0.981 0.981 0.000
|
|
8 H 0.981 0.981 -0.000
|
|
9 H 0.981 0.981 -0.000
|
|
10 H 0.981 0.981 0.000
|
|
11 H 0.981 0.981 -0.000
|
|
12 H 0.981 0.981 -0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 -0.000000 0.000000 -0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
-0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 95.32%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
TOTAL NUMBER OF MOS = 114
|
|
NUMBER OF OCCUPIED MOS = 21
|
|
NUMBER OF FROZEN CORE MOS = 6
|
|
NUMBER OF FROZEN VIRTUAL MOS = 0
|
|
MAXIMUM CC ITERATIONS = 30
|
|
MAXIMUM DIIS ITERATIONS = 5
|
|
CONVERGENCE CRITERION FOR CC = 7
|
|
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 6
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 114
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 114
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 120
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE READ IN FROM DISK...
|
|
EVALUATING THE FROZEN CORE ENERGY...
|
|
----- FROZEN CORE ENERGY = -294.6611328257
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 94221842
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 1003442 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 94221842 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 871200 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 31495442 WORDS,
|
|
DISTRIBUTING 3 PASSES EACH CONTAINING 36 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.83 SECONDS.
|
|
PASS # 2 TOOK 3.68 SECONDS.
|
|
PASS # 3 TOOK 3.82 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4177297
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 10.53 TOTAL CPU TIME = 15.8 ( 0.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 16.2 SECONDS, CPU UTILIZATION IS 97.96%
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
CCSD[T]
|
|
CCSD(T)
|
|
R-CCSD[T]
|
|
R-CCSD(T)
|
|
CR-CCSD[T]
|
|
CR-CCSD(T)
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39443493 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 12899712 WORDS.
|
|
4177297 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
1900 [IJ|KL] TYPE, 40861 [AJ|KL] TYPE,
|
|
128129 [AB|IJ] TYPE, 235040 [IA|BJ] TYPE,
|
|
1468554 [AB|CI] TYPE, 2302813 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 2.45 TOTAL CPU TIME = 18.3 ( 0.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 98.23%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 21031371 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.7942213866 CONV.: 1.3744E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8121737297 CONV.: -9.1477E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8142282229 CONV.: -2.6293E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8162367003 CONV.: 1.8573E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8163241970 CONV.: 1.8268E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8179137319 CONV.: 1.3075E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8215864644 CONV.: 6.4706E-04
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ITER: 8 CCSD CORR. ENERGY: -0.8218266718 CONV.: 1.0433E-04
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ITER: 9 CCSD CORR. ENERGY: -0.8217870574 CONV.: -1.4609E-05
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ITER: 10 CCSD CORR. ENERGY: -0.8217885883 CONV.: -7.3651E-06
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ITER: 11 CCSD CORR. ENERGY: -0.8217880275 CONV.: -1.9079E-06
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ITER: 12 CCSD CORR. ENERGY: -0.8217885434 CONV.: -7.2058E-07
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ITER: 13 CCSD CORR. ENERGY: -0.8217886923 CONV.: -1.4701E-07
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ITER: 14 CCSD CORR. ENERGY: -0.8217887427 CONV.: -4.1904E-08
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ITER: 15 CCSD CORR. ENERGY: -0.8217887538 CONV.: -4.1904E-08
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|
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THE CCSD ITERATIONS HAVE CONVERGED
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MBPT(2) CORRELATION ENERGY: -0.7823320521
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CCSD CORRELATION ENERGY: -0.8217887538
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|
|
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T1 DIAGNOSTIC = 0.00980750
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NORM OF THE T1 VECTOR= 0.05371787
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NORM OF THE T2 VECTOR= 0.52039455
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|
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THE FIVE LARGEST T1 AMPLITUDES ARE:
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T1 AMPLITUDE IS 0.023684 FOR I= 21 -> A= 41
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T1 AMPLITUDE IS -0.023684 FOR I= 20 -> A= 40
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T1 AMPLITUDE IS -0.017158 FOR I= 17 -> A= 38
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T1 AMPLITUDE IS 0.009219 FOR I= 14 -> A= 35
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T1 AMPLITUDE IS 0.009036 FOR I= 12 -> A= 36
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|
|
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THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.088372 FOR I,J= 21 21 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.088372 FOR I,J= 20 20 -> A,B= 23 23
|
|
T2 AMPLITUDE IS 0.052501 FOR I,J= 20 21 -> A,B= 22 23
|
|
T2 AMPLITUDE IS -0.039070 FOR I,J= 17 21 -> A,B= 22 30
|
|
T2 AMPLITUDE IS 0.039070 FOR I,J= 20 17 -> A,B= 30 23
|
|
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
|
|
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
|
|
|
|
....... DONE WITH CC AMPLITUDE ITERATIONS .......
|
|
STEP CPU TIME = 81.21 TOTAL CPU TIME = 99.5 ( 1.7 MIN)
|
|
TOTAL WALL CLOCK TIME= 100.2 SECONDS, CPU UTILIZATION IS 99.30%
|
|
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 17882784 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 14817132 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 26882487 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15131007 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15444882 WORDS.
|
|
MEMORY USAGE BY WDEX: 14817132 NEEDED, 39999892 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 18709182 NEEDED, 39999892 AVAILABLE
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 15129612 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 15443487 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 17881389 WORDS.
|
|
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 4697802 WORDS.
|
|
MEMORY USAGE BY RANK1: 6642432 NEEDED, 39999892 AVAILABLE
|
|
MEMORY USAGE BY T2HPT2: 17514225 NEEDED, 39999892 AVAILABLE
|
|
MEMORY USAGE BY T2PPT2: 15568200 NEEDED, 39999892 AVAILABLE
|
|
MEMORY USAGE BY T2HHT3: 9840750 NEEDED, 39999892 AVAILABLE
|
|
MEMORY USAGE BY T2WWT3: 19709182 NEEDED, 39999892 AVAILABLE
|
|
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.29190375 WORDS
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -230.7222449811
|
|
MBPT(2) ENERGY: -231.5045770331 CORR.E= -0.7823320521
|
|
CCSD ENERGY: -231.5440337349 CORR.E= -0.8217887538
|
|
CCSD[T] ENERGY: -231.5804698197 CORR.E= -0.8582248386
|
|
CCSD(T) ENERGY: -231.5797739196 CORR.E= -0.8575289386
|
|
R-CCSD[T] ENERGY: -231.5711846669 CORR.E= -0.8489396858
|
|
R-CCSD(T) ENERGY: -231.5706457581 CORR.E= -0.8484007771
|
|
CR-CCSD[T] ENERGY: -231.5684663994 CORR.E= -0.8462214183
|
|
CR-CCSD(T) ENERGY: -231.5679510449 CORR.E= -0.8457060638
|
|
|
|
R-CCSD[T] DENOMINATOR 1.3419828379
|
|
R-CCSD(T) DENOMINATOR 1.3430089273
|
|
|
|
CCSD(TQ),B ENERGY: -231.5800226873 CORR.E= -0.8577777063
|
|
R1-CCSD(TQ),A ENERGY: -231.5698779665 CORR.E= -0.8476329854
|
|
R1-CCSD(TQ),B ENERGY: -231.5698721480 CORR.E= -0.8476271670
|
|
R2-CCSD(TQ),A ENERGY: -231.5702396056 CORR.E= -0.8479946246
|
|
R2-CCSD(TQ),B ENERGY: -231.5700968675 CORR.E= -0.8478518864
|
|
CR-CCSD(TQ),A ENERGY: -231.5702513530 CORR.E= -0.8480063720
|
|
CR-CCSD(TQ),B ENERGY: -231.5701400000 CORR.E= -0.8478950189
|
|
|
|
CCSD(TQ),A DENOMINATOR 1.3890085061
|
|
CCSD(TQ),B DENOMINATOR 1.3928468528
|
|
|
|
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
|
|
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -231.5701400000
|
|
|
|
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
|
|
STEP CPU TIME = 2390.38 TOTAL CPU TIME = 2489.9 ( 41.5 MIN)
|
|
TOTAL WALL CLOCK TIME= 2507.1 SECONDS, CPU UTILIZATION IS 99.31%
|
|
39443601 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:37:14 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 2388.895 + 100.989 = 2489.885
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-9.local were:
|
|
-rw-rw-r-- 1 scemama scemama 223801 Jul 26 15:55 /state/partition1/1174820/benzene.dat
|
|
-rw-rw-r-- 1 scemama scemama 1176 Jul 26 15:55 /state/partition1/1174820/benzene.F05
|
|
-rw-rw-r-- 1 scemama scemama 151033424 Jul 26 15:55 /state/partition1/1174820/benzene.F08
|
|
-rw-rw-r-- 1 scemama scemama 50271560 Jul 26 15:55 /state/partition1/1174820/benzene.F09
|
|
-rw-rw-r-- 1 scemama scemama 2388560 Jul 26 16:37 /state/partition1/1174820/benzene.F10
|
|
-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:20 /state/partition1/1174820/benzene.F41
|
|
-rw-rw-r-- 1 scemama scemama 69192 Jul 26 16:20 /state/partition1/1174820/benzene.F42
|
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-rw-rw-r-- 1 scemama scemama 7005690000 Jul 26 16:36 /state/partition1/1174820/benzene.F43
|
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-rw-rw-r-- 1 scemama scemama 307524000 Jul 26 16:20 /state/partition1/1174820/benzene.F61
|
|
-rw-rw-r-- 1 scemama scemama 8549376 Jul 26 15:57 /state/partition1/1174820/benzene.F70
|
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-rw-rw-r-- 1 scemama scemama 155793600 Jul 26 15:57 /state/partition1/1174820/benzene.F71
|
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-rw-rw-r-- 1 scemama scemama 1698801984 Jul 26 15:55 /state/partition1/1174820/benzene.F72
|
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-rw-rw-r-- 1 scemama scemama 44640 Jul 26 15:58 /state/partition1/1174820/benzene.F73
|
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-rw-rw-r-- 1 scemama scemama 108977400 Jul 26 15:58 /state/partition1/1174820/benzene.F74
|
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-rw-rw-r-- 1 scemama scemama 8558358480 Jul 26 15:59 /state/partition1/1174820/benzene.F75
|
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-rw-rw-r-- 1 scemama scemama 10044000 Jul 26 15:59 /state/partition1/1174820/benzene.F76
|
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-rw-rw-r-- 1 scemama scemama 386091360 Jul 26 15:59 /state/partition1/1174820/benzene.F77
|
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-rw-rw-r-- 1 scemama scemama 124545600 Jul 26 16:20 /state/partition1/1174820/benzene.F79
|
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:57 /state/partition1/1174820/benzene.F85
|
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-rw-rw-r-- 1 scemama scemama 598441608 Jul 26 16:20 /state/partition1/1174820/benzene.F86
|