6233 lines
398 KiB
Plaintext
6233 lines
398 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-9.local
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under operating system Linux at Mon Jul 26 16:37:25 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/partition1/1174839
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GAMESS supplementary output files will be written to /state/partition1/1174839
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Copying input file pyrimidine.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 pyrimidine
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 16:37:26 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CCL
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 0.00000000 1.27806007
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INPUT CARD>C 6.0 0.00000000 0.00000000 -1.37803506
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INPUT CARD>C 6.0 0.00000000 1.18150751 -0.65019687
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INPUT CARD>C 6.0 0.00000000 -1.18150751 -0.65019687
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INPUT CARD>N 7.0 0.00000000 1.19707397 0.68591814
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INPUT CARD>N 7.0 0.00000000 -1.19707397 0.68591814
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INPUT CARD>H 1.0 0.00000000 0.00000000 2.35896752
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INPUT CARD>H 1.0 0.00000000 0.00000000 -2.45602226
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INPUT CARD>H 1.0 0.00000000 2.14395798 -1.14488415
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INPUT CARD>H 1.0 0.00000000 -2.14395798 -1.14488415
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INPUT CARD> $END
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40000000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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title
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C 6.0 0.0000000000 0.0000000000 2.4151833281
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C 6.0 0.0000000000 0.0000000000 -2.6041086649
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C 6.0 0.0000000000 2.2327254463 -1.2286939224
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C 6.0 0.0000000000 -2.2327254463 -1.2286939224
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N 7.0 0.0000000000 2.2621417903 1.2961973346
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N 7.0 0.0000000000 -2.2621417903 1.2961973346
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H 1.0 0.0000000000 0.0000000000 4.4578022267
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H 1.0 0.0000000000 0.0000000000 -4.6412090911
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H 1.0 0.0000000000 4.0514931114 -2.1635173312
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H 1.0 0.0000000000 -4.0514931114 -2.1635173312
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 C 2 C 3 C 4 C 5 N
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1 C 0.0000000 2.6560951 * 2.2614453 * 2.2614453 * 1.3355217 *
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2 C 2.6560951 * 0.0000000 1.3876990 * 1.3876990 * 2.3859776 *
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3 C 2.2614453 * 1.3876990 * 0.0000000 2.3630150 * 1.3362057 *
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4 C 2.2614453 * 1.3876990 * 2.3630150 * 0.0000000 2.7281593 *
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5 N 1.3355217 * 2.3859776 * 1.3362057 * 2.7281593 * 0.0000000
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6 N 1.3355217 * 2.3859776 * 2.7281593 * 1.3362057 * 2.3941479 *
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7 H 1.0809075 * 3.7370026 3.2328053 3.2328053 2.0572021 *
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8 H 3.7340823 1.0779872 * 2.1580003 * 2.1580003 * 3.3622575
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9 H 3.2353075 2.1565981 * 1.0821397 * 3.3620583 2.0611711 *
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10 H 3.2353075 2.1565981 * 3.3620583 1.0821397 * 3.8097679
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6 N 7 H 8 H 9 H 10 H
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1 C 1.3355217 * 1.0809075 * 3.7340823 3.2353075 3.2353075
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2 C 2.3859776 * 3.7370026 1.0779872 * 2.1565981 * 2.1565981 *
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3 C 2.7281593 * 3.2328053 2.1580003 * 1.0821397 * 3.3620583
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4 C 1.3362057 * 3.2328053 2.1580003 * 3.3620583 1.0821397 *
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5 N 2.3941479 * 2.0572021 * 3.3622575 2.0611711 * 3.8097679
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6 N 0.0000000 2.0572021 * 3.3622575 3.8097679 2.0611711 *
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7 H 2.0572021 * 0.0000000 4.8149898 4.1077405 4.1077405
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8 H 3.3622575 4.8149898 0.0000000 2.5130935 * 2.5130935 *
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9 H 3.8097679 4.1077405 2.5130935 * 0.0000000 4.2879160
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10 H 2.0611711 * 4.1077405 2.5130935 * 4.2879160 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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|
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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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N
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25 S 89 9046.0000000 0.000699617413
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25 S 90 1357.0000000 0.005386054630
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25 S 91 309.3000000 0.027391021189
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|
25 S 92 87.7300000 0.103150591982
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25 S 93 28.5600000 0.278570663317
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25 S 94 10.2100000 0.448294849454
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25 S 95 3.8380000 0.278085928395
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25 S 96 0.7466000 0.015431561233
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26 S 97 9046.0000000 -0.000304990096
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26 S 98 1357.0000000 -0.002408026379
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|
26 S 99 309.3000000 -0.011944448725
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26 S 100 87.7300000 -0.048925992909
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26 S 101 28.5600000 -0.134472724725
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26 S 102 10.2100000 -0.315112577700
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26 S 103 3.8380000 -0.242857832550
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26 S 104 0.7466000 1.094382206854
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27 S 105 0.2248000 1.000000000000
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28 P 106 13.5500000 0.058905676772
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28 P 107 2.9170000 0.320461106714
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28 P 108 0.7973000 0.753042061792
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29 P 109 0.2185000 1.000000000000
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30 D 110 0.8170000 1.000000000000
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N
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31 S 111 9046.0000000 0.000699617413
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31 S 112 1357.0000000 0.005386054630
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31 S 113 309.3000000 0.027391021189
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31 S 114 87.7300000 0.103150591982
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31 S 115 28.5600000 0.278570663317
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31 S 116 10.2100000 0.448294849454
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31 S 117 3.8380000 0.278085928395
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31 S 118 0.7466000 0.015431561233
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32 S 119 9046.0000000 -0.000304990096
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32 S 120 1357.0000000 -0.002408026379
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32 S 121 309.3000000 -0.011944448725
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32 S 122 87.7300000 -0.048925992909
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32 S 123 28.5600000 -0.134472724725
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32 S 124 10.2100000 -0.315112577700
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32 S 125 3.8380000 -0.242857832550
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32 S 126 0.7466000 1.094382206854
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33 S 127 0.2248000 1.000000000000
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34 P 128 13.5500000 0.058905676772
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34 P 129 2.9170000 0.320461106714
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34 P 130 0.7973000 0.753042061792
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35 P 131 0.2185000 1.000000000000
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36 D 132 0.8170000 1.000000000000
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H
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37 S 133 13.0100000 0.033498726390
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37 S 134 1.9620000 0.234800801174
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37 S 135 0.4446000 0.813682957883
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38 S 136 0.1220000 1.000000000000
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39 P 137 0.7270000 1.000000000000
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H
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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
|
|
|
|
TOTAL NUMBER OF BASIS SET SHELLS = 48
|
|
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 110
|
|
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 = 10
|
|
THE NUCLEAR REPULSION ENERGY IS 209.2515554716
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CCL VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 110 2 1
|
|
|
|
-------------------------------
|
|
INTEGRAL TRANSFORMATION OPTIONS
|
|
-------------------------------
|
|
NWORD = 0
|
|
CUTOFF = 1.0E-09 MPTRAN = 0
|
|
DIRTRF = F AOINTS =DUP
|
|
|
|
----------------------
|
|
INTEGRAL INPUT OPTIONS
|
|
----------------------
|
|
NOPK = 1 NORDER= 0 SCHWRZ= T
|
|
|
|
-------------------------------------------
|
|
EQUATION OF MOTION INPUT FOR EXCITED STATES
|
|
-------------------------------------------
|
|
OPTIONS FOR STATE SELECTION:
|
|
GROUP =C1 NSTATE= 0, 0, 0, 0, 0, 0, 0, 0 IROOT = 1, 0
|
|
OPTIONS FOR THE EOM-CCSD:
|
|
MEOM = 0 MAXEOM= 50 MICEOM= 80 CVGEOM= 1.0E-07
|
|
OPTIONS FOR PROPERTIES:
|
|
CCPRP = T CCPRPE = F
|
|
OPTIONS FOR INITIAL GUESSES:
|
|
MINIT = 2 MACT = 0 NOACT = 0 NUACT = 0
|
|
NO DOUBLE EXCITATIONS WILL BE INCLUDED IN THE INITIAL GUESS
|
|
|
|
------------------------------------------
|
|
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
|
|
------------------------------------------
|
|
|
|
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
|
|
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
|
|
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 104
|
|
|
|
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
|
|
A = 104
|
|
|
|
..... DONE SETTING UP THE RUN .....
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 40.00%
|
|
|
|
-------------
|
|
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 100016 WORDS.
|
|
|
|
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
|
|
NUMBER OF CARTESIAN ATOMIC ORBITALS= 110
|
|
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
|
|
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
|
|
TOTAL NUMBER OF MOS IN VARIATION SPACE= 104
|
|
|
|
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
|
|
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
|
|
7=A 8=A 9=A 10=A 11=A 12=A 13=A
|
|
14=A 15=A 16=A 17=A 18=A 19=A 20=A
|
|
21=A 22=A 23=A 24=A 25=A 26=A 27=A
|
|
28=A 29=A 30=A 31=A
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14%
|
|
|
|
----------------------
|
|
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 91572 WORDS OF MEMORY.
|
|
SCHWARZ INEQUALITY OVERHEAD: 6105 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 = 1843
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2681
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3724
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7078
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12071
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13585
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 6878
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1170
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11467
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 247
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13105
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11333
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7505
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 5932
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 6403
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =10739
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 2128
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =11328
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 59 INTLOC =13040
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 4425
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 68 INTLOC =14650
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 3737
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC = 8960
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 60
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =11311
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 2012
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 163 INTLOC =13935
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 1916
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC = 7433
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC = 8148
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC =12536
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC =14572
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 353 INTLOC = 9403
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 368 INTLOC = 2175
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 384 INTLOC = 8502
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 424 INTLOC = 4010
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 441 INTLOC =11268
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 461 INTLOC = 3828
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 509 INTLOC = 8769
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 529 INTLOC = 1783
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 551 INTLOC = 7513
|
|
SCHWARZ INEQUALITY TEST SKIPPED 26166 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053241
|
|
604 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.45 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 98.03%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 209.2515554716
|
|
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 1743 ORBITAL ROTATIONS, SOGTOL= 0.250
|
|
MEMORY REQUIRED FOR RHF ITERS= 123212 WORDS.
|
|
|
|
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
|
|
1 0 0 -261.9363463671 -261.9363463671 0.200742667 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -262.6466816178 -0.7103352508 0.093376901 0.062757098 0.000000000 0.000000000
|
|
3 2 0 -262.6991454953 -0.0524638775 0.035014629 0.026589071 0.000000000 0.000000000
|
|
4 3 0 -262.7130499476 -0.0139044523 0.008511225 0.004219334 0.000000000 0.000000000
|
|
5 4 0 -262.7135221589 -0.0004722113 0.004741997 0.003082983 0.000000000 0.000000000
|
|
6 5 0 -262.7136342830 -0.0001121241 0.001407857 0.000809068 0.000000000 0.000000000
|
|
7 6 0 -262.7136471044 -0.0000128214 0.001380531 0.000417081 0.000000000 0.000000000
|
|
8 7 0 -262.7136521317 -0.0000050273 0.000320160 0.000153639 0.000000000 0.000000000
|
|
9 8 0 -262.7136527527 -0.0000006210 0.000106498 0.000034999 0.000000000 0.000000000
|
|
10 9 0 -262.7136527984 -0.0000000457 0.000023610 0.000009062 0.000000000 0.000000000
|
|
11 10 0 -262.7136528012 -0.0000000028 0.000006437 0.000003881 0.000000000 0.000000000
|
|
12 11 0 -262.7136528014 -0.0000000003 0.000001650 0.000000461 0.000000000 0.000000000
|
|
13 12 0 -262.7136528014 -0.0000000000 0.000000354 0.000000103 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= 1.6 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -262.7136528014 AFTER 13 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.5760 -15.5760 -11.3169 -11.3023 -11.3023
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000299 1.001923 0.000418 0.000000
|
|
2 C 1 S 0.000000 0.000323 0.003922 0.000037 0.000000
|
|
3 C 1 S 0.000000 0.003421 -0.002683 0.001935 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000034 0.000000 0.000000 0.000000 0.000021
|
|
6 C 1 Z 0.000000 -0.000003 -0.000547 -0.000084 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.001473 0.000000 0.000000 0.000000 -0.001016
|
|
9 C 1 Z 0.000000 -0.001981 -0.000766 -0.002514 0.000000
|
|
10 C 1 XX 0.000000 0.000289 -0.000906 -0.000211 0.000000
|
|
11 C 1 YY 0.000000 -0.000724 0.000692 0.000112 0.000000
|
|
12 C 1 ZZ 0.000000 0.000435 0.000214 0.000099 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000586 0.000000 0.000000 0.000000 -0.000191
|
|
16 C 2 S 0.000000 0.000079 0.000124 0.017140 0.000000
|
|
17 C 2 S 0.000000 0.000117 0.000487 -0.000145 0.000000
|
|
18 C 2 S 0.000000 -0.003411 -0.006645 0.000311 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000170 0.000000 0.000000 0.000000 -0.000176
|
|
21 C 2 Z 0.000000 -0.000107 -0.000005 0.000011 0.000000
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.001156 0.000000 0.000000 0.000000 0.003539
|
|
24 C 2 Z 0.000000 -0.002736 -0.003805 -0.001095 0.000000
|
|
25 C 2 XX 0.000000 -0.000042 0.000171 0.000578 0.000000
|
|
26 C 2 YY 0.000000 0.000219 -0.000151 -0.000245 0.000000
|
|
27 C 2 ZZ 0.000000 -0.000177 -0.000020 -0.000332 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.000210 0.000000 0.000000 0.000000 -0.000062
|
|
31 C 3 S 0.000116 0.000082 -0.000378 0.708387 0.708552
|
|
32 C 3 S 0.000104 0.000044 -0.000075 0.002884 0.002941
|
|
33 C 3 S 0.000972 0.004021 0.004452 -0.002328 -0.005381
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000011 0.000029 -0.000041 -0.000030 0.000082
|
|
36 C 3 Z -0.000057 -0.000010 0.000123 0.000354 0.000351
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.000567 -0.001599 -0.003196 -0.000217 0.001381
|
|
39 C 3 Z 0.001719 0.001375 0.000834 0.000999 0.002400
|
|
40 C 3 XX 0.000139 0.000080 -0.000207 -0.000677 -0.000502
|
|
41 C 3 YY 0.000287 0.000395 -0.000006 0.000354 0.000150
|
|
42 C 3 ZZ -0.000426 -0.000475 0.000213 0.000323 0.000352
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000031 -0.000149 -0.000051 0.000001 -0.000001
|
|
46 C 4 S -0.000116 0.000082 -0.000378 0.708387 -0.708552
|
|
47 C 4 S -0.000104 0.000044 -0.000075 0.002884 -0.002941
|
|
48 C 4 S -0.000972 0.004021 0.004452 -0.002328 0.005381
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000011 -0.000029 0.000041 0.000030 0.000082
|
|
51 C 4 Z 0.000057 -0.000010 0.000123 0.000354 -0.000351
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000567 0.001599 0.003196 0.000217 0.001381
|
|
54 C 4 Z -0.001719 0.001375 0.000834 0.000999 -0.002400
|
|
55 C 4 XX -0.000139 0.000080 -0.000207 -0.000677 0.000502
|
|
56 C 4 YY -0.000287 0.000395 -0.000006 0.000354 -0.000150
|
|
57 C 4 ZZ 0.000426 -0.000475 0.000213 0.000323 -0.000352
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000031 0.000149 0.000051 -0.000001 -0.000001
|
|
61 N 5 S 0.708401 0.708491 0.000075 0.000130 -0.000053
|
|
62 N 5 S 0.002200 0.002343 0.000667 0.000601 0.000288
|
|
63 N 5 S -0.006042 -0.007230 -0.003287 -0.003040 -0.001028
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.001369 -0.001264 -0.000126 0.000027 0.000057
|
|
66 N 5 Z -0.000821 -0.000844 0.000046 -0.000098 -0.000133
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.001313 0.001964 0.001862 0.000823 -0.000446
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69 N 5 Z 0.000744 0.001583 0.000454 0.001187 0.001497
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70 N 5 XX -0.000185 -0.000243 0.000365 0.000262 0.000241
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71 N 5 YY 0.000143 -0.000008 -0.000168 -0.000061 -0.000020
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72 N 5 ZZ 0.000042 0.000251 -0.000197 -0.000201 -0.000221
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ -0.000026 -0.000187 0.000122 0.000047 0.000024
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76 N 6 S -0.708401 0.708491 0.000075 0.000130 0.000053
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77 N 6 S -0.002200 0.002343 0.000667 0.000601 -0.000288
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78 N 6 S 0.006042 -0.007230 -0.003287 -0.003040 0.001028
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y -0.001369 0.001264 0.000126 -0.000027 0.000057
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81 N 6 Z 0.000821 -0.000844 0.000046 -0.000098 0.000133
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.001313 -0.001964 -0.001862 -0.000823 -0.000446
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84 N 6 Z -0.000744 0.001583 0.000454 0.001187 -0.001497
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85 N 6 XX 0.000185 -0.000243 0.000365 0.000262 -0.000241
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86 N 6 YY -0.000143 -0.000008 -0.000168 -0.000061 0.000020
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87 N 6 ZZ -0.000042 0.000251 -0.000197 -0.000201 0.000221
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ -0.000026 0.000187 -0.000122 -0.000047 0.000024
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91 H 7 S 0.000000 -0.000237 -0.000358 0.000241 0.000000
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92 H 7 S 0.000000 0.000399 0.001188 0.000785 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y -0.000272 0.000000 0.000000 0.000000 0.000055
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95 H 7 Z 0.000000 0.000178 0.000398 0.000085 0.000000
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96 H 8 S 0.000000 -0.000107 -0.000096 0.000041 0.000000
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97 H 8 S 0.000000 -0.000779 -0.001047 -0.000214 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y -0.000117 0.000000 0.000000 0.000000 -0.000061
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100 H 8 Z 0.000000 0.000084 0.000065 0.000266 0.000000
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101 H 9 S 0.000017 -0.000181 0.000160 -0.000357 -0.000178
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102 H 9 S 0.000389 0.000401 0.000855 0.000944 0.000755
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.000024 0.000082 0.000117 0.000313 0.000217
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105 H 9 Z -0.000175 -0.000167 0.000012 -0.000268 -0.000290
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106 H 10 S -0.000017 -0.000181 0.000160 -0.000357 0.000178
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107 H 10 S -0.000389 0.000401 0.000855 0.000944 -0.000755
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y -0.000024 -0.000082 -0.000117 -0.000313 0.000217
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110 H 10 Z 0.000175 -0.000167 0.000012 -0.000268 0.000290
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6 7 8 9 10
|
|
-11.2527 -1.3130 -1.1958 -1.0756 -0.8945
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A A A A A
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1 C 1 S 0.000175 -0.012994 0.000000 0.009186 0.000000
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2 C 1 S 0.000040 0.209550 0.000000 -0.187488 0.000000
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3 C 1 S 0.000638 0.062045 0.000000 -0.115902 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.172475 0.000000 -0.225464
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6 C 1 Z 0.000002 -0.087824 0.000000 0.020208 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.016708 0.000000 -0.022076
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9 C 1 Z -0.000417 -0.002813 0.000000 0.039140 0.000000
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10 C 1 XX -0.000098 -0.013691 0.000000 0.009226 0.000000
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11 C 1 YY 0.000028 0.016804 0.000000 -0.016315 0.000000
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12 C 1 ZZ 0.000071 -0.003113 0.000000 0.007089 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 -0.033008 0.000000 0.020869
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16 C 2 S 1.002124 -0.007300 0.000000 -0.022155 0.000000
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17 C 2 S 0.004792 0.084726 0.000000 0.285857 0.000000
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18 C 2 S -0.010642 0.087120 0.000000 0.162307 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.056250 0.000000 0.205772
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21 C 2 Z 0.000031 0.045974 0.000000 0.060182 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 -0.002551 0.000000 0.048726
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24 C 2 Z -0.002513 0.043631 0.000000 0.020165 0.000000
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25 C 2 XX -0.000591 -0.006170 0.000000 -0.011559 0.000000
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26 C 2 YY 0.000087 0.004094 0.000000 0.015555 0.000000
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27 C 2 ZZ 0.000504 0.002077 0.000000 -0.003996 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.014691 0.000000 0.019004
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31 C 3 S -0.012648 -0.008073 -0.011190 -0.009797 -0.009001
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32 C 3 S -0.000354 0.139024 0.158722 0.178301 0.230511
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33 C 3 S 0.003441 0.015841 0.088544 0.113110 0.165317
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000041 -0.033421 -0.000178 -0.079499 0.015920
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36 C 3 Z 0.000073 0.069294 0.100787 -0.073157 -0.081362
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y -0.001821 0.014623 -0.017834 -0.035277 -0.019836
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39 C 3 Z -0.000071 -0.005930 0.006675 -0.017807 -0.026607
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40 C 3 XX 0.000327 -0.008098 -0.009472 -0.007727 -0.005720
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41 C 3 YY -0.000291 -0.006374 -0.012475 0.013693 0.004708
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42 C 3 ZZ -0.000036 0.014472 0.021946 -0.005966 0.001012
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.000035 -0.000934 -0.001660 0.014089 0.008590
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46 C 4 S -0.012648 -0.008073 0.011190 -0.009797 0.009001
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47 C 4 S -0.000354 0.139024 -0.158722 0.178301 -0.230511
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48 C 4 S 0.003441 0.015841 -0.088544 0.113110 -0.165317
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y -0.000041 0.033421 -0.000178 0.079499 0.015920
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51 C 4 Z 0.000073 0.069294 -0.100787 -0.073157 0.081362
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.001821 -0.014623 -0.017834 0.035277 -0.019836
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54 C 4 Z -0.000071 -0.005930 -0.006675 -0.017807 0.026607
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55 C 4 XX 0.000327 -0.008098 0.009472 -0.007727 0.005720
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56 C 4 YY -0.000291 -0.006374 0.012475 0.013693 -0.004708
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57 C 4 ZZ -0.000036 0.014472 -0.021946 -0.005966 -0.001012
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ 0.000035 0.000934 -0.001660 -0.014089 0.008590
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61 N 5 S 0.000070 -0.012389 -0.011353 0.001955 0.001856
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62 N 5 S 0.000116 0.226862 0.268611 -0.083540 -0.119534
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63 N 5 S -0.000961 0.223157 0.245023 -0.066395 -0.135232
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y -0.000010 -0.079377 -0.041423 0.056840 0.077030
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66 N 5 Z -0.000002 -0.036755 -0.060092 -0.080242 -0.130845
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.000400 -0.037191 -0.011930 0.020494 0.034118
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69 N 5 Z 0.000168 -0.021895 -0.021691 -0.032483 -0.065470
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70 N 5 XX -0.000042 -0.010352 -0.008820 0.001560 0.000485
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71 N 5 YY 0.000006 0.006688 -0.002274 -0.010741 -0.009590
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72 N 5 ZZ 0.000036 0.003664 0.011094 0.009181 0.009105
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ 0.000036 -0.002113 -0.002130 0.008161 0.008719
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76 N 6 S 0.000070 -0.012389 0.011353 0.001955 -0.001856
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77 N 6 S 0.000116 0.226862 -0.268611 -0.083540 0.119534
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78 N 6 S -0.000961 0.223157 -0.245023 -0.066395 0.135232
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.000010 0.079377 -0.041423 -0.056840 0.077030
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81 N 6 Z -0.000002 -0.036755 0.060092 -0.080242 0.130845
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y -0.000400 0.037191 -0.011930 -0.020494 0.034118
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84 N 6 Z 0.000168 -0.021895 0.021691 -0.032483 0.065470
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85 N 6 XX -0.000042 -0.010352 0.008820 0.001560 -0.000485
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86 N 6 YY 0.000006 0.006688 0.002274 -0.010741 0.009590
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87 N 6 ZZ 0.000036 0.003664 -0.011094 0.009181 -0.009105
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ -0.000036 0.002113 -0.002130 -0.008161 0.008719
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91 H 7 S -0.000023 0.043731 0.000000 -0.077025 0.000000
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92 H 7 S 0.000083 -0.000283 0.000000 -0.018223 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.000000 0.000000 0.005874 0.000000 -0.004077
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95 H 7 Z 0.000042 -0.009213 0.000000 0.010946 0.000000
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96 H 8 S -0.000614 0.016845 0.000000 0.107627 0.000000
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97 H 8 S 0.000619 0.010870 0.000000 0.008428 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 0.003154 0.000000 0.004173
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100 H 8 Z -0.000572 0.002472 0.000000 0.017147 0.000000
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101 H 9 S 0.000151 0.027377 0.046792 0.063995 0.155758
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102 H 9 S 0.000443 -0.005742 0.005834 0.009328 0.025937
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
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104 H 9 Y -0.000116 -0.004876 -0.005850 -0.009721 -0.017314
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105 H 9 Z 0.000080 0.004517 0.006636 0.001541 0.006796
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106 H 10 S 0.000151 0.027377 -0.046792 0.063995 -0.155758
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107 H 10 S 0.000443 -0.005742 -0.005834 0.009328 -0.025937
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
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109 H 10 Y 0.000116 0.004876 -0.005850 0.009721 -0.017314
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110 H 10 Z 0.000080 0.004517 -0.006636 0.001541 -0.006796
|
|
|
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11 12 13 14 15
|
|
-0.8900 -0.7374 -0.6991 -0.6502 -0.5935
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A A A A A
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1 C 1 S -0.006018 -0.003077 0.000000 -0.000547 0.000000
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2 C 1 S 0.239888 0.063940 0.000000 0.079734 0.000000
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3 C 1 S 0.168901 0.079911 0.000000 0.048417 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.270671 0.000000 0.044381
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6 C 1 Z 0.057248 0.223828 0.000000 0.165735 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.044488 0.000000 0.039772
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9 C 1 Z -0.015455 0.065071 0.000000 0.078330 0.000000
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10 C 1 XX -0.007128 0.006447 0.000000 0.002630 0.000000
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11 C 1 YY 0.010785 0.000801 0.000000 -0.020179 0.000000
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12 C 1 ZZ -0.003657 -0.007247 0.000000 0.017549 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 -0.011163 0.000000 0.014779
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16 C 2 S -0.014340 -0.000249 0.000000 0.006662 0.000000
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17 C 2 S 0.196894 -0.036361 0.000000 -0.077507 0.000000
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18 C 2 S 0.224232 -0.045050 0.000000 -0.086555 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.263646 0.000000 -0.231608
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21 C 2 Z -0.029487 -0.147108 0.000000 0.359243 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 0.112257 0.000000 -0.063194
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24 C 2 Z 0.038561 -0.066697 0.000000 0.131727 0.000000
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25 C 2 XX -0.005508 0.001426 0.000000 -0.002210 0.000000
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26 C 2 YY 0.008376 0.006294 0.000000 0.021895 0.000000
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27 C 2 ZZ -0.002867 -0.007720 0.000000 -0.019685 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.012140 0.000000 -0.028246
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31 C 3 S 0.003377 -0.004545 -0.001501 -0.000175 -0.002521
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32 C 3 S -0.084279 0.062256 0.028041 0.108044 -0.047157
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33 C 3 S -0.097319 0.088011 0.019502 0.086703 -0.044901
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y -0.115795 0.217746 -0.098551 -0.053564 0.306084
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36 C 3 Z -0.162354 -0.084383 -0.264403 -0.057532 -0.089935
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.013925 0.056599 -0.013740 -0.015759 0.124580
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39 C 3 Z -0.044043 -0.030674 -0.058857 -0.014650 -0.027804
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40 C 3 XX 0.004235 0.003589 0.002132 0.001166 0.003593
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41 C 3 YY 0.014106 -0.002403 0.011260 0.020719 0.011808
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42 C 3 ZZ -0.018341 -0.001186 -0.013391 -0.021884 -0.015401
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.004665 0.002926 0.001707 -0.009561 -0.010816
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46 C 4 S 0.003377 -0.004545 0.001501 -0.000175 0.002521
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47 C 4 S -0.084279 0.062256 -0.028041 0.108044 0.047157
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48 C 4 S -0.097319 0.088011 -0.019502 0.086703 0.044901
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.115795 -0.217746 -0.098551 0.053564 0.306084
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51 C 4 Z -0.162354 -0.084383 0.264403 -0.057532 0.089935
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y -0.013925 -0.056599 -0.013740 0.015759 0.124580
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54 C 4 Z -0.044043 -0.030674 0.058857 -0.014650 0.027804
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55 C 4 XX 0.004235 0.003589 -0.002132 0.001166 -0.003593
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56 C 4 YY 0.014106 -0.002403 -0.011260 0.020719 -0.011808
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57 C 4 ZZ -0.018341 -0.001186 0.013391 -0.021884 0.015401
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.004665 -0.002926 0.001707 0.009561 -0.010816
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61 N 5 S 0.000905 0.000340 -0.000142 0.000344 0.002347
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62 N 5 S -0.086625 0.014770 -0.016315 -0.104980 0.029827
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63 N 5 S -0.087780 0.029567 -0.013488 -0.128977 0.040804
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y -0.110553 0.120715 -0.143451 -0.030195 0.104695
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66 N 5 Z 0.170658 0.060780 0.234521 -0.021797 0.149326
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y -0.048821 0.066170 -0.071649 -0.034346 0.072433
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69 N 5 Z 0.064144 0.032149 0.114864 -0.017942 0.077171
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70 N 5 XX 0.000577 0.002977 -0.000204 -0.003567 0.003998
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71 N 5 YY 0.013747 -0.007840 0.014311 -0.003021 0.000342
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72 N 5 ZZ -0.014323 0.004863 -0.014107 0.006588 -0.004340
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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75 N 5 YZ -0.005623 -0.013202 -0.009035 -0.001305 -0.018421
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76 N 6 S 0.000905 0.000340 0.000142 0.000344 -0.002347
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77 N 6 S -0.086625 0.014770 0.016315 -0.104980 -0.029827
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78 N 6 S -0.087780 0.029567 0.013488 -0.128977 -0.040804
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79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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80 N 6 Y 0.110553 -0.120715 -0.143451 0.030195 0.104695
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81 N 6 Z 0.170658 0.060780 -0.234521 -0.021797 -0.149326
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.048821 -0.066170 -0.071649 0.034346 0.072433
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84 N 6 Z 0.064144 0.032149 -0.114864 -0.017942 -0.077171
|
|
85 N 6 XX 0.000577 0.002977 0.000204 -0.003567 -0.003998
|
|
86 N 6 YY 0.013747 -0.007840 -0.014311 -0.003021 -0.000342
|
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87 N 6 ZZ -0.014323 0.004863 0.014107 0.006588 0.004340
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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90 N 6 YZ 0.005623 0.013202 -0.009035 0.001305 -0.018421
|
|
91 H 7 S 0.159935 0.196478 0.000000 0.184199 0.000000
|
|
92 H 7 S 0.030335 0.041518 0.000000 0.042078 0.000000
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.003262 0.000000 -0.002035
|
|
95 H 7 Z -0.018035 -0.019468 0.000000 -0.013568 0.000000
|
|
96 H 8 S 0.132439 0.083160 0.000000 -0.355165 0.000000
|
|
97 H 8 S 0.030849 0.011417 0.000000 -0.113873 0.000000
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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99 H 8 Y 0.000000 0.000000 0.003898 0.000000 -0.008460
|
|
100 H 8 Z 0.016465 0.006747 0.000000 -0.026431 0.000000
|
|
101 H 9 S -0.064295 0.207780 0.046226 0.059008 0.241364
|
|
102 H 9 S -0.022266 0.048478 0.007299 0.019798 0.086538
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.004534 -0.017433 -0.006301 -0.005301 -0.014254
|
|
105 H 9 Z -0.006283 0.008384 -0.002127 -0.001436 0.006447
|
|
106 H 10 S -0.064295 0.207780 -0.046226 0.059008 -0.241364
|
|
107 H 10 S -0.022266 0.048478 -0.007299 0.019798 -0.086538
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.004534 0.017433 -0.006301 0.005301 -0.014254
|
|
110 H 10 Z -0.006283 0.008384 0.002127 -0.001436 -0.006447
|
|
|
|
16 17 18 19 20
|
|
-0.5841 -0.5737 -0.4706 -0.4185 -0.4126
|
|
A A A A A
|
|
1 C 1 S -0.006481 0.000000 -0.003261 0.000000 0.000000
|
|
2 C 1 S -0.084053 0.000000 -0.098089 0.000000 0.000000
|
|
3 C 1 S -0.062259 0.000000 -0.053274 0.000000 0.000000
|
|
4 C 1 X 0.000000 0.240276 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.205349
|
|
6 C 1 Z 0.333261 0.000000 -0.086440 0.000000 0.000000
|
|
7 C 1 X 0.000000 0.135073 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.025638
|
|
9 C 1 Z 0.125304 0.000000 -0.077663 0.000000 0.000000
|
|
10 C 1 XX 0.005862 0.000000 -0.001065 0.000000 0.000000
|
|
11 C 1 YY -0.017101 0.000000 0.047044 0.000000 0.000000
|
|
12 C 1 ZZ 0.011239 0.000000 -0.045979 0.000000 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 -0.041391 0.000000
|
|
14 C 1 XZ 0.000000 -0.023951 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.035384
|
|
16 C 2 S -0.003596 0.000000 0.000809 0.000000 0.000000
|
|
17 C 2 S 0.074912 0.000000 0.060142 0.000000 0.000000
|
|
18 C 2 S 0.107059 0.000000 0.066352 0.000000 0.000000
|
|
19 C 2 X 0.000000 0.169851 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.189597
|
|
21 C 2 Z 0.018618 0.000000 0.190035 0.000000 0.000000
|
|
22 C 2 X 0.000000 0.095778 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.183189
|
|
24 C 2 Z 0.006411 0.000000 0.044779 0.000000 0.000000
|
|
25 C 2 XX 0.000791 0.000000 0.001039 0.000000 0.000000
|
|
26 C 2 YY -0.019376 0.000000 0.016290 0.000000 0.000000
|
|
27 C 2 ZZ 0.018585 0.000000 -0.017330 0.000000 0.000000
|
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28 C 2 XY 0.000000 0.000000 0.000000 -0.023560 0.000000
|
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29 C 2 XZ 0.000000 0.014375 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.010233
|
|
31 C 3 S 0.003546 0.000000 -0.002552 0.000000 -0.001247
|
|
32 C 3 S -0.024406 0.000000 -0.037865 0.000000 -0.030308
|
|
33 C 3 S -0.021041 0.000000 0.017623 0.000000 -0.047908
|
|
34 C 3 X 0.000000 0.195168 0.000000 -0.242859 0.000000
|
|
35 C 3 Y -0.135094 0.000000 -0.060870 0.000000 -0.113931
|
|
36 C 3 Z 0.148487 0.000000 -0.178648 0.000000 -0.081114
|
|
37 C 3 X 0.000000 0.109582 0.000000 -0.180069 0.000000
|
|
38 C 3 Y -0.045844 0.000000 -0.024692 0.000000 -0.041657
|
|
39 C 3 Z 0.081410 0.000000 -0.018864 0.000000 0.066532
|
|
40 C 3 XX -0.001450 0.000000 0.001743 0.000000 0.001409
|
|
41 C 3 YY -0.011901 0.000000 0.013394 0.000000 -0.004421
|
|
42 C 3 ZZ 0.013351 0.000000 -0.015137 0.000000 0.003013
|
|
43 C 3 XY 0.000000 -0.013809 0.000000 0.003169 0.000000
|
|
44 C 3 XZ 0.000000 0.015003 0.000000 -0.025981 0.000000
|
|
45 C 3 YZ 0.027740 0.000000 0.016285 0.000000 0.034493
|
|
46 C 4 S 0.003546 0.000000 -0.002552 0.000000 0.001247
|
|
47 C 4 S -0.024406 0.000000 -0.037865 0.000000 0.030308
|
|
48 C 4 S -0.021041 0.000000 0.017623 0.000000 0.047908
|
|
49 C 4 X 0.000000 0.195168 0.000000 0.242859 0.000000
|
|
50 C 4 Y 0.135094 0.000000 0.060870 0.000000 -0.113931
|
|
51 C 4 Z 0.148487 0.000000 -0.178648 0.000000 0.081114
|
|
52 C 4 X 0.000000 0.109582 0.000000 0.180069 0.000000
|
|
53 C 4 Y 0.045844 0.000000 0.024692 0.000000 -0.041657
|
|
54 C 4 Z 0.081410 0.000000 -0.018864 0.000000 -0.066532
|
|
55 C 4 XX -0.001450 0.000000 0.001743 0.000000 -0.001409
|
|
56 C 4 YY -0.011901 0.000000 0.013394 0.000000 0.004421
|
|
57 C 4 ZZ 0.013351 0.000000 -0.015137 0.000000 -0.003013
|
|
58 C 4 XY 0.000000 0.013809 0.000000 0.003169 0.000000
|
|
59 C 4 XZ 0.000000 0.015003 0.000000 0.025981 0.000000
|
|
60 C 4 YZ -0.027740 0.000000 -0.016285 0.000000 0.034493
|
|
61 N 5 S 0.000815 0.000000 0.001544 0.000000 0.004126
|
|
62 N 5 S 0.066310 0.000000 0.128694 0.000000 0.094791
|
|
63 N 5 S 0.087584 0.000000 0.182665 0.000000 0.102555
|
|
64 N 5 X 0.000000 0.252925 0.000000 -0.319807 0.000000
|
|
65 N 5 Y 0.213745 0.000000 0.176070 0.000000 0.356230
|
|
66 N 5 Z -0.070833 0.000000 0.273175 0.000000 0.133403
|
|
67 N 5 X 0.000000 0.165350 0.000000 -0.253844 0.000000
|
|
68 N 5 Y 0.120761 0.000000 0.161121 0.000000 0.284868
|
|
69 N 5 Z -0.006565 0.000000 0.204145 0.000000 0.119226
|
|
70 N 5 XX 0.004622 0.000000 0.011533 0.000000 0.012861
|
|
71 N 5 YY -0.020569 0.000000 0.000125 0.000000 -0.012104
|
|
72 N 5 ZZ 0.015947 0.000000 -0.011658 0.000000 -0.000757
|
|
73 N 5 XY 0.000000 -0.019053 0.000000 0.013015 0.000000
|
|
74 N 5 XZ 0.000000 -0.009834 0.000000 0.018482 0.000000
|
|
75 N 5 YZ 0.002422 0.000000 -0.006729 0.000000 -0.002310
|
|
76 N 6 S 0.000815 0.000000 0.001544 0.000000 -0.004126
|
|
77 N 6 S 0.066310 0.000000 0.128694 0.000000 -0.094791
|
|
78 N 6 S 0.087584 0.000000 0.182665 0.000000 -0.102555
|
|
79 N 6 X 0.000000 0.252925 0.000000 0.319807 0.000000
|
|
80 N 6 Y -0.213745 0.000000 -0.176070 0.000000 0.356230
|
|
81 N 6 Z -0.070833 0.000000 0.273175 0.000000 -0.133403
|
|
82 N 6 X 0.000000 0.165350 0.000000 0.253844 0.000000
|
|
83 N 6 Y -0.120761 0.000000 -0.161121 0.000000 0.284868
|
|
84 N 6 Z -0.006565 0.000000 0.204145 0.000000 -0.119226
|
|
85 N 6 XX 0.004622 0.000000 0.011533 0.000000 -0.012861
|
|
86 N 6 YY -0.020569 0.000000 0.000125 0.000000 0.012104
|
|
87 N 6 ZZ 0.015947 0.000000 -0.011658 0.000000 0.000757
|
|
88 N 6 XY 0.000000 0.019053 0.000000 0.013015 0.000000
|
|
89 N 6 XZ 0.000000 -0.009834 0.000000 -0.018482 0.000000
|
|
90 N 6 YZ -0.002422 0.000000 0.006729 0.000000 -0.002310
|
|
91 H 7 S 0.229618 0.000000 -0.191094 0.000000 0.000000
|
|
92 H 7 S 0.082181 0.000000 -0.062572 0.000000 0.000000
|
|
93 H 7 X 0.000000 0.007808 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 -0.008931
|
|
95 H 7 Z -0.015549 0.000000 0.008507 0.000000 0.000000
|
|
96 H 8 S 0.041822 0.000000 -0.162943 0.000000 0.000000
|
|
97 H 8 S 0.019953 0.000000 -0.104317 0.000000 0.000000
|
|
98 H 8 X 0.000000 0.005457 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.004330
|
|
100 H 8 Z 0.001842 0.000000 -0.006619 0.000000 0.000000
|
|
101 H 9 S -0.192439 0.000000 -0.005511 0.000000 -0.118900
|
|
102 H 9 S -0.068739 0.000000 0.011454 0.000000 -0.050003
|
|
103 H 9 X 0.000000 0.006471 0.000000 -0.007992 0.000000
|
|
104 H 9 Y 0.010323 0.000000 -0.003262 0.000000 0.001148
|
|
105 H 9 Z -0.004661 0.000000 -0.006037 0.000000 -0.007137
|
|
106 H 10 S -0.192439 0.000000 -0.005511 0.000000 0.118900
|
|
107 H 10 S -0.068739 0.000000 0.011454 0.000000 0.050003
|
|
108 H 10 X 0.000000 0.006471 0.000000 0.007992 0.000000
|
|
109 H 10 Y -0.010323 0.000000 0.003262 0.000000 0.001148
|
|
110 H 10 Z -0.004661 0.000000 -0.006037 0.000000 0.007137
|
|
|
|
21 22 23 24 25
|
|
-0.3756 0.1040 0.1184 0.1860 0.2219
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 0.009350 0.000000
|
|
2 C 1 S 0.000000 0.000000 0.000000 -0.036231 0.000000
|
|
3 C 1 S 0.000000 0.000000 0.000000 -0.259220 0.000000
|
|
4 C 1 X -0.275510 0.000000 0.366677 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.048040
|
|
6 C 1 Z 0.000000 0.000000 0.000000 -0.013061 0.000000
|
|
7 C 1 X -0.215058 0.000000 0.540937 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.061768
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.003709 0.000000
|
|
10 C 1 XX 0.000000 0.000000 0.000000 0.003108 0.000000
|
|
11 C 1 YY 0.000000 0.000000 0.000000 -0.004233 0.000000
|
|
12 C 1 ZZ 0.000000 0.000000 0.000000 0.001125 0.000000
|
|
13 C 1 XY 0.000000 0.044007 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.014647 0.000000 0.010771 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.012234
|
|
16 C 2 S 0.000000 0.000000 0.000000 0.027840 0.000000
|
|
17 C 2 S 0.000000 0.000000 0.000000 -0.043469 0.000000
|
|
18 C 2 S 0.000000 0.000000 0.000000 -0.971337 0.000000
|
|
19 C 2 X 0.365758 0.000000 0.292604 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.025599
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.177091 0.000000
|
|
22 C 2 X 0.299709 0.000000 0.580735 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.363594
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.716324 0.000000
|
|
25 C 2 XX 0.000000 0.000000 0.000000 0.006617 0.000000
|
|
26 C 2 YY 0.000000 0.000000 0.000000 -0.003860 0.000000
|
|
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.002756 0.000000
|
|
28 C 2 XY 0.000000 -0.046115 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.017971 0.000000 -0.010137 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.003892
|
|
31 C 3 S 0.000000 0.000000 0.000000 0.021936 0.025631
|
|
32 C 3 S 0.000000 0.000000 0.000000 -0.040093 -0.066513
|
|
33 C 3 S 0.000000 0.000000 0.000000 -0.816144 -1.221286
|
|
34 C 3 X 0.183433 -0.314950 -0.176315 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.000000 0.000000 -0.114341 -0.149312
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.060431 0.064397
|
|
37 C 3 X 0.122329 -0.488363 -0.344486 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.000000 0.000000 -0.363158 -0.833091
|
|
39 C 3 Z 0.000000 0.000000 0.000000 0.126459 0.506252
|
|
40 C 3 XX 0.000000 0.000000 0.000000 0.009172 0.005005
|
|
41 C 3 YY 0.000000 0.000000 0.000000 -0.000282 -0.016064
|
|
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.008890 0.011060
|
|
43 C 3 XY -0.021517 0.000454 -0.020894 0.000000 0.000000
|
|
44 C 3 XZ -0.022244 0.022559 -0.030903 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 -0.003153 0.009579
|
|
46 C 4 S 0.000000 0.000000 0.000000 0.021936 -0.025631
|
|
47 C 4 S 0.000000 0.000000 0.000000 -0.040093 0.066513
|
|
48 C 4 S 0.000000 0.000000 0.000000 -0.816144 1.221286
|
|
49 C 4 X 0.183433 0.314950 -0.176315 0.000000 0.000000
|
|
50 C 4 Y 0.000000 0.000000 0.000000 0.114341 -0.149312
|
|
51 C 4 Z 0.000000 0.000000 0.000000 0.060431 -0.064397
|
|
52 C 4 X 0.122329 0.488363 -0.344486 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.000000 0.000000 0.363158 -0.833091
|
|
54 C 4 Z 0.000000 0.000000 0.000000 0.126459 -0.506252
|
|
55 C 4 XX 0.000000 0.000000 0.000000 0.009172 -0.005005
|
|
56 C 4 YY 0.000000 0.000000 0.000000 -0.000282 0.016064
|
|
57 C 4 ZZ 0.000000 0.000000 0.000000 -0.008890 -0.011060
|
|
58 C 4 XY 0.021517 0.000454 0.020894 0.000000 0.000000
|
|
59 C 4 XZ -0.022244 -0.022559 -0.030903 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.000000 0.000000 0.003153 0.009579
|
|
61 N 5 S 0.000000 0.000000 0.000000 -0.003559 0.005066
|
|
62 N 5 S 0.000000 0.000000 0.000000 -0.013044 0.028964
|
|
63 N 5 S 0.000000 0.000000 0.000000 0.053108 -0.064791
|
|
64 N 5 X -0.153218 0.258014 -0.154977 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.013192 -0.012874
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.024917 -0.031445
|
|
67 N 5 X -0.123878 0.384946 -0.210962 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.067431 0.083571
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.015913 -0.013682
|
|
70 N 5 XX 0.000000 0.000000 0.000000 0.001706 0.002801
|
|
71 N 5 YY 0.000000 0.000000 0.000000 0.000034 0.001657
|
|
72 N 5 ZZ 0.000000 0.000000 0.000000 -0.001740 -0.004458
|
|
73 N 5 XY 0.016688 -0.011718 -0.013571 0.000000 0.000000
|
|
74 N 5 XZ -0.010375 0.011501 0.024297 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.006527 0.006804
|
|
76 N 6 S 0.000000 0.000000 0.000000 -0.003559 -0.005066
|
|
77 N 6 S 0.000000 0.000000 0.000000 -0.013044 -0.028964
|
|
78 N 6 S 0.000000 0.000000 0.000000 0.053108 0.064791
|
|
79 N 6 X -0.153218 -0.258014 -0.154977 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000000 -0.013192 -0.012874
|
|
81 N 6 Z 0.000000 0.000000 0.000000 0.024917 0.031445
|
|
82 N 6 X -0.123878 -0.384946 -0.210962 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 -0.067431 0.083571
|
|
84 N 6 Z 0.000000 0.000000 0.000000 0.015913 0.013682
|
|
85 N 6 XX 0.000000 0.000000 0.000000 0.001706 -0.002801
|
|
86 N 6 YY 0.000000 0.000000 0.000000 0.000034 -0.001657
|
|
87 N 6 ZZ 0.000000 0.000000 0.000000 -0.001740 0.004458
|
|
88 N 6 XY -0.016688 -0.011718 0.013571 0.000000 0.000000
|
|
89 N 6 XZ -0.010375 -0.011501 0.024297 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 -0.006527 0.006804
|
|
91 H 7 S 0.000000 0.000000 0.000000 0.003876 0.000000
|
|
92 H 7 S 0.000000 0.000000 0.000000 0.228809 0.000000
|
|
93 H 7 X -0.008644 0.000000 0.019898 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 0.000000 -0.003654
|
|
95 H 7 Z 0.000000 0.000000 0.000000 -0.001538 0.000000
|
|
96 H 8 S 0.000000 0.000000 0.000000 0.024099 0.000000
|
|
97 H 8 S 0.000000 0.000000 0.000000 1.467257 0.000000
|
|
98 H 8 X 0.013508 0.000000 0.015241 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.000000 0.002425
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.018357 0.000000
|
|
101 H 9 S 0.000000 0.000000 0.000000 0.022888 0.005257
|
|
102 H 9 S 0.000000 0.000000 0.000000 1.014434 1.754116
|
|
103 H 9 X 0.006676 -0.017378 -0.008051 0.000000 0.000000
|
|
104 H 9 Y 0.000000 0.000000 0.000000 -0.011087 -0.023320
|
|
105 H 9 Z 0.000000 0.000000 0.000000 0.006434 0.007324
|
|
106 H 10 S 0.000000 0.000000 0.000000 0.022888 -0.005257
|
|
107 H 10 S 0.000000 0.000000 0.000000 1.014434 -1.754116
|
|
108 H 10 X 0.006676 0.017378 -0.008051 0.000000 0.000000
|
|
109 H 10 Y 0.000000 0.000000 0.000000 0.011087 -0.023320
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.006434 -0.007324
|
|
|
|
26 27 28 29 30
|
|
0.2311 0.2477 0.3278 0.3810 0.3812
|
|
A A A A A
|
|
1 C 1 S 0.032686 -0.009388 0.000000 -0.056533 0.000000
|
|
2 C 1 S -0.092121 -0.054028 0.000000 0.005198 0.000000
|
|
3 C 1 S -1.338585 -0.325916 0.000000 1.085871 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.213297 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.081002
|
|
6 C 1 Z -0.235668 -0.041953 0.000000 -0.081353 0.000000
|
|
7 C 1 X 0.000000 0.000000 -0.602742 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.139000
|
|
9 C 1 Z -1.272288 -0.451044 0.000000 -0.917550 0.000000
|
|
10 C 1 XX 0.004986 -0.002994 0.000000 0.015871 0.000000
|
|
11 C 1 YY 0.012812 0.011897 0.000000 -0.006195 0.000000
|
|
12 C 1 ZZ -0.017798 -0.008904 0.000000 -0.009676 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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69 N 5 Z 0.134902 -0.071726 0.000000 0.472659 0.342698
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70 N 5 XX 0.005088 -0.003052 0.000000 0.022036 0.014133
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71 N 5 YY 0.003227 -0.005557 0.000000 0.006337 -0.012041
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81 N 6 Z -0.007234 0.034635 0.000000 0.057250 -0.073705
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85 N 6 XX 0.005088 -0.003052 0.000000 0.022036 -0.014133
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98 H 8 X 0.000000 0.000000 0.023903 0.000000 0.000000
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104 H 9 Y 0.001614 0.006385 0.000000 0.010783 0.009095
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31 32 33 34 35
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0.4698 0.4943 0.5086 0.5377 0.6468
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A A A A A
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.082257 0.000000 0.224758 0.000000 0.000000
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6 C 1 Z 0.000000 0.035149 0.000000 -0.236302 0.050113
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18 C 2 S 0.000000 3.913504 0.000000 3.349311 -1.642063
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21 C 2 Z 0.000000 0.129043 0.000000 0.107693 0.158196
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.885498 0.000000 3.869633 0.000000 0.000000
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24 C 2 Z 0.000000 2.299142 0.000000 2.711533 -0.655328
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25 C 2 XX 0.000000 -0.089635 0.000000 -0.026743 -0.119397
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27 C 2 ZZ 0.000000 0.088191 0.000000 -0.051449 0.187445
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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31 C 3 S 0.024579 0.098443 -0.002767 0.076764 0.054848
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32 C 3 S 0.001801 0.158892 -0.066159 -0.003164 0.057090
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33 C 3 S -1.518207 -2.090437 -1.543378 -3.238003 0.011087
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.143743 0.005108 0.117722 0.043103 -0.119613
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36 C 3 Z 0.144593 0.113667 0.014469 -0.122384 -0.070292
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.179737 1.790086 1.740446 1.750840 -0.582143
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39 C 3 Z -0.738085 0.417618 2.696164 -0.886011 -0.759791
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40 C 3 XX 0.030087 -0.018557 0.004459 0.000264 -0.120412
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41 C 3 YY -0.011074 0.065655 -0.048526 -0.002510 0.155985
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42 C 3 ZZ -0.019013 -0.047098 0.044067 0.002245 -0.035573
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ -0.011478 -0.038389 0.023809 0.032420 -0.104085
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46 C 4 S -0.024579 0.098443 0.002767 0.076764 0.054848
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47 C 4 S -0.001801 0.158892 0.066159 -0.003164 0.057090
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48 C 4 S 1.518207 -2.090437 1.543378 -3.238003 0.011087
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.143743 -0.005108 0.117722 -0.043103 0.119613
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51 C 4 Z -0.144593 0.113667 -0.014469 -0.122384 -0.070292
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.179737 -1.790086 1.740446 -1.750840 0.582143
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54 C 4 Z 0.738085 0.417618 -2.696164 -0.886011 -0.759791
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55 C 4 XX -0.030087 -0.018557 -0.004459 0.000264 -0.120412
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56 C 4 YY 0.011074 0.065655 0.048526 -0.002510 0.155985
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57 C 4 ZZ 0.019013 -0.047098 -0.044067 0.002245 -0.035573
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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60 C 4 YZ -0.011478 0.038389 0.023809 -0.032420 0.104085
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61 N 5 S 0.025187 -0.051471 0.025060 -0.030422 -0.012965
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62 N 5 S -0.031469 -0.003460 -0.029231 -0.021644 -0.013194
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63 N 5 S -0.939914 1.409094 -0.943002 0.860955 0.057304
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65 N 5 Y 0.013298 -0.133851 -0.075338 0.133853 0.194080
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66 N 5 Z -0.155014 0.112942 -0.004089 -0.181238 -0.049448
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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68 N 5 Y 0.573180 -1.072676 -0.505560 0.211749 0.493778
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69 N 5 Z -1.105575 0.072430 0.829393 -0.980022 -0.412708
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70 N 5 XX -0.005702 -0.051014 0.005106 -0.020045 -0.000855
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71 N 5 YY -0.036566 0.022214 0.035177 0.030220 -0.007213
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72 N 5 ZZ 0.042268 0.028799 -0.040283 -0.010175 0.008068
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73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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76 N 6 S -0.025187 -0.051471 -0.025060 -0.030422 -0.012965
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77 N 6 S 0.031469 -0.003460 0.029231 -0.021644 -0.013194
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78 N 6 S 0.939914 1.409094 0.943002 0.860955 0.057304
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81 N 6 Z 0.155014 0.112942 0.004089 -0.181238 -0.049448
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.573180 1.072676 -0.505560 -0.211749 -0.493778
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84 N 6 Z 1.105575 0.072430 -0.829393 -0.980022 -0.412708
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85 N 6 XX 0.005702 -0.051014 -0.005106 -0.020045 -0.000855
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86 N 6 YY 0.036566 0.022214 -0.035177 0.030220 -0.007213
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87 N 6 ZZ -0.042268 0.028799 0.040283 -0.010175 0.008068
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91 H 7 S 0.000000 0.090264 0.000000 0.082225 0.043282
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92 H 7 S 0.000000 -0.084069 0.000000 0.255966 -0.008134
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101 H 9 S -0.064433 0.179949 -0.161059 -0.040661 0.448386
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102 H 9 S -0.146796 -0.522765 -0.268265 -0.545551 -0.264570
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105 H 9 Z 0.010304 0.005613 0.003577 0.012179 -0.059742
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106 H 10 S 0.064433 0.179949 0.161059 -0.040661 0.448386
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107 H 10 S 0.146796 -0.522765 0.268265 -0.545551 -0.264570
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109 H 10 Y -0.008971 -0.032328 -0.024039 0.008708 -0.084571
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110 H 10 Z -0.010304 0.005613 -0.003577 0.012179 -0.059742
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36 37 38 39 40
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0.6524 0.6942 0.7150 0.7156 0.7254
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4 C 1 X 0.497995 0.000000 -0.829971 0.000000 0.000000
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19 C 2 X 0.435194 0.000000 0.483498 0.000000 0.000000
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20 C 2 Y 0.000000 -0.679483 0.000000 0.000000 0.000000
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21 C 2 Z 0.000000 0.000000 0.000000 -0.010053 0.000000
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29 C 2 XZ 0.080705 0.000000 0.080693 0.000000 0.000000
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32 C 3 S 0.000000 -0.139687 0.000000 0.080127 0.000000
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34 C 3 X 0.520029 0.000000 0.133661 0.000000 -0.697983
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35 C 3 Y 0.000000 0.150552 0.000000 -0.214133 0.000000
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36 C 3 Z 0.000000 0.057926 0.000000 -0.431553 0.000000
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37 C 3 X -0.467787 0.000000 -0.081205 0.000000 0.914923
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38 C 3 Y 0.000000 -0.564327 0.000000 0.146886 0.000000
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39 C 3 Z 0.000000 0.488826 0.000000 1.010644 0.000000
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40 C 3 XX 0.000000 0.156930 0.000000 0.003891 0.000000
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46 C 4 S 0.000000 0.131599 0.000000 0.005589 0.000000
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47 C 4 S 0.000000 0.139687 0.000000 0.080127 0.000000
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49 C 4 X 0.520029 0.000000 0.133661 0.000000 0.697983
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61 N 5 S 0.000000 -0.022352 0.000000 0.011446 0.000000
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65 N 5 Y 0.000000 -0.008342 0.000000 -0.067983 0.000000
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66 N 5 Z 0.000000 0.175961 0.000000 -0.004018 0.000000
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67 N 5 X 0.151972 0.000000 -0.108710 0.000000 -0.101782
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68 N 5 Y 0.000000 -0.142297 0.000000 -0.147035 0.000000
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69 N 5 Z 0.000000 0.503218 0.000000 0.245031 0.000000
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70 N 5 XX 0.000000 0.013690 0.000000 0.012393 0.000000
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80 N 6 Y 0.000000 -0.008342 0.000000 0.067983 0.000000
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81 N 6 Z 0.000000 -0.175961 0.000000 -0.004018 0.000000
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82 N 6 X 0.151972 0.000000 -0.108710 0.000000 0.101782
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83 N 6 Y 0.000000 -0.142297 0.000000 0.147035 0.000000
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84 N 6 Z 0.000000 -0.503218 0.000000 0.245031 0.000000
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85 N 6 XX 0.000000 -0.013690 0.000000 0.012393 0.000000
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86 N 6 YY 0.000000 0.020538 0.000000 0.048689 0.000000
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87 N 6 ZZ 0.000000 -0.006849 0.000000 -0.061082 0.000000
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88 N 6 XY 0.025414 0.000000 -0.045863 0.000000 0.014749
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90 N 6 YZ 0.000000 -0.002762 0.000000 -0.008872 0.000000
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91 H 7 S 0.000000 0.000000 0.000000 0.524985 0.000000
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92 H 7 S 0.000000 0.000000 0.000000 -0.614271 0.000000
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93 H 7 X 0.036081 0.000000 -0.016996 0.000000 0.000000
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99 H 8 Y 0.000000 -0.024282 0.000000 0.000000 0.000000
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100 H 8 Z 0.000000 0.000000 0.000000 -0.056322 0.000000
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41 42 43 44 45
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0.7279 0.7437 0.8142 0.8192 0.8316
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A A A A A
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3 C 1 S 0.127399 0.000000 0.000000 0.000000 0.791810
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4 C 1 X 0.000000 0.000000 -0.281118 0.000000 0.000000
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5 C 1 Y 0.000000 -0.593604 0.000000 -0.128346 0.000000
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6 C 1 Z 0.081292 0.000000 0.000000 0.000000 0.532495
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7 C 1 X 0.000000 0.000000 0.409429 0.000000 0.000000
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8 C 1 Y 0.000000 0.957337 0.000000 -0.518523 0.000000
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9 C 1 Z -0.154917 0.000000 0.000000 0.000000 -1.206326
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10 C 1 XX 0.143038 0.000000 0.000000 0.000000 -0.029909
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11 C 1 YY 0.083626 0.000000 0.000000 0.000000 0.088373
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15 C 1 YZ 0.000000 -0.291176 0.000000 0.053094 0.000000
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16 C 2 S 0.195112 0.000000 0.000000 0.000000 0.023340
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17 C 2 S 0.336395 0.000000 0.000000 0.000000 0.100927
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18 C 2 S -0.313426 0.000000 0.000000 0.000000 2.109505
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19 C 2 X 0.000000 0.000000 -0.749401 0.000000 0.000000
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20 C 2 Y 0.000000 -0.092452 0.000000 -0.150462 0.000000
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21 C 2 Z 0.199599 0.000000 0.000000 0.000000 -0.284438
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22 C 2 X 0.000000 0.000000 1.480285 0.000000 0.000000
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23 C 2 Y 0.000000 1.334887 0.000000 2.247410 0.000000
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24 C 2 Z -0.509790 0.000000 0.000000 0.000000 1.757791
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25 C 2 XX -0.158702 0.000000 0.000000 0.000000 -0.029010
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26 C 2 YY 0.084201 0.000000 0.000000 0.000000 0.155493
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27 C 2 ZZ 0.074501 0.000000 0.000000 0.000000 -0.126483
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.015151 0.000000 0.000000
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31 C 3 S 0.199242 -0.104900 0.000000 0.028638 -0.015467
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32 C 3 S 0.508930 -0.300579 0.000000 0.032592 -0.131931
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33 C 3 S -0.425821 -0.164262 0.000000 -1.055580 -0.710699
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34 C 3 X 0.000000 0.000000 0.488060 0.000000 0.000000
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35 C 3 Y -0.228519 -0.056324 0.000000 -0.374970 -0.258856
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36 C 3 Z -0.030425 -0.291935 0.000000 0.436207 -0.100601
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37 C 3 X 0.000000 0.000000 -0.984184 0.000000 0.000000
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38 C 3 Y 0.177241 0.473296 0.000000 1.921273 1.573760
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39 C 3 Z 0.022680 1.052946 0.000000 0.228345 0.242108
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40 C 3 XX 0.004310 -0.048841 0.000000 0.012752 -0.041062
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41 C 3 YY -0.026119 -0.045046 0.000000 0.114142 -0.098686
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42 C 3 ZZ 0.021809 0.093887 0.000000 -0.126895 0.139748
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43 C 3 XY 0.000000 0.000000 0.070692 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.059706 0.000000 0.000000
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45 C 3 YZ 0.070590 -0.155446 0.000000 -0.179072 -0.129143
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46 C 4 S 0.199242 0.104900 0.000000 -0.028638 -0.015467
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47 C 4 S 0.508930 0.300579 0.000000 -0.032592 -0.131931
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48 C 4 S -0.425821 0.164262 0.000000 1.055580 -0.710699
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49 C 4 X 0.000000 0.000000 0.488060 0.000000 0.000000
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50 C 4 Y 0.228519 -0.056324 0.000000 -0.374970 0.258856
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51 C 4 Z -0.030425 0.291935 0.000000 -0.436207 -0.100601
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52 C 4 X 0.000000 0.000000 -0.984184 0.000000 0.000000
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53 C 4 Y -0.177241 0.473296 0.000000 1.921273 -1.573760
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54 C 4 Z 0.022680 -1.052946 0.000000 -0.228345 0.242108
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55 C 4 XX 0.004310 0.048841 0.000000 -0.012752 -0.041062
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56 C 4 YY -0.026119 0.045046 0.000000 -0.114142 -0.098686
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57 C 4 ZZ 0.021809 -0.093887 0.000000 0.126895 0.139748
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58 C 4 XY 0.000000 0.000000 -0.070692 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.059706 0.000000 0.000000
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60 C 4 YZ -0.070590 -0.155446 0.000000 -0.179072 0.129143
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61 N 5 S -0.008849 0.033422 0.000000 -0.034499 0.046560
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62 N 5 S -0.058844 0.116738 0.000000 -0.104566 0.141503
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63 N 5 S -0.077289 -1.101197 0.000000 0.426732 -0.669957
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64 N 5 X 0.000000 0.000000 0.053061 0.000000 0.000000
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65 N 5 Y -0.011219 -0.250824 0.000000 0.029661 -0.238324
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66 N 5 Z -0.083009 -0.103132 0.000000 0.161699 -0.196390
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67 N 5 X 0.000000 0.000000 0.031831 0.000000 0.000000
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68 N 5 Y -0.029835 0.151947 0.000000 -0.382040 0.097119
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69 N 5 Z -0.116447 0.120442 0.000000 0.252516 0.269178
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70 N 5 XX -0.007638 0.088381 0.000000 -0.041999 0.074618
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71 N 5 YY -0.017408 -0.014688 0.000000 -0.016289 -0.047370
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72 N 5 ZZ 0.025046 -0.073693 0.000000 0.058288 -0.027247
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76 N 6 S -0.008849 -0.033422 0.000000 0.034499 0.046560
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77 N 6 S -0.058844 -0.116738 0.000000 0.104566 0.141503
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78 N 6 S -0.077289 1.101197 0.000000 -0.426732 -0.669957
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79 N 6 X 0.000000 0.000000 0.053061 0.000000 0.000000
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80 N 6 Y 0.011219 -0.250824 0.000000 0.029661 0.238324
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81 N 6 Z -0.083009 0.103132 0.000000 -0.161699 -0.196390
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82 N 6 X 0.000000 0.000000 0.031831 0.000000 0.000000
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83 N 6 Y 0.029835 0.151947 0.000000 -0.382040 -0.097119
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84 N 6 Z -0.116447 -0.120442 0.000000 -0.252516 0.269178
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85 N 6 XX -0.007638 -0.088381 0.000000 0.041999 0.074618
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87 N 6 ZZ 0.025046 0.073693 0.000000 -0.058288 -0.027247
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91 H 7 S -0.626224 0.000000 0.000000 0.000000 -0.119567
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92 H 7 S 0.664911 0.000000 0.000000 0.000000 0.547395
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93 H 7 X 0.000000 0.000000 0.016786 0.000000 0.000000
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94 H 7 Y 0.000000 -0.055897 0.000000 -0.001368 0.000000
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96 H 8 S 0.193500 0.000000 0.000000 0.000000 -0.231040
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97 H 8 S -0.329482 0.000000 0.000000 0.000000 1.210419
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98 H 8 X 0.000000 0.000000 0.006484 0.000000 0.000000
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99 H 8 Y 0.000000 -0.021657 0.000000 0.042091 0.000000
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100 H 8 Z -0.075239 0.000000 0.000000 0.000000 0.118887
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101 H 9 S -0.181753 0.179710 0.000000 0.243823 0.160113
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102 H 9 S 0.291317 -0.377785 0.000000 -1.354777 -0.887885
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103 H 9 X 0.000000 0.000000 0.003461 0.000000 0.000000
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104 H 9 Y -0.040236 0.034336 0.000000 0.154777 0.069314
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105 H 9 Z 0.017582 -0.052875 0.000000 -0.065072 -0.055164
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106 H 10 S -0.181753 -0.179710 0.000000 -0.243823 0.160113
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107 H 10 S 0.291317 0.377785 0.000000 1.354777 -0.887885
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108 H 10 X 0.000000 0.000000 0.003461 0.000000 0.000000
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109 H 10 Y 0.040236 0.034336 0.000000 0.154777 -0.069314
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110 H 10 Z 0.017582 0.052875 0.000000 0.065072 -0.055164
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46 47 48 49 50
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0.9180 0.9473 0.9494 0.9784 1.0591
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2 C 1 S -0.716831 0.000000 0.538685 -0.210403 0.000000
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3 C 1 S 1.458563 0.000000 -1.094729 1.318100 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.562851 0.000000 0.000000 0.233411
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6 C 1 Z -0.414402 0.000000 -0.012259 -0.566627 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.180010 0.000000 0.000000 0.001354
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9 C 1 Z 1.940300 0.000000 -0.429217 0.991562 0.000000
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10 C 1 XX 0.023544 0.000000 0.048766 -0.077494 0.000000
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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 0.563667 0.000000 0.087906 -0.257196 0.000000
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21 C 2 Z -0.299026 0.000000 -0.791606 0.031541 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.334156 0.000000 0.000000 1.931429
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24 C 2 Z 0.453758 0.000000 3.357399 -0.361296 0.000000
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25 C 2 XX 0.024675 0.000000 -0.103615 -0.031520 0.000000
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31 C 3 S 0.185335 -0.086408 0.058805 -0.099148 0.435763
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32 C 3 S 0.426285 -0.197693 0.202701 -0.172853 0.974770
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33 C 3 S -0.533327 -0.162007 -1.632542 1.379988 -2.995588
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.236561 -0.386852 -0.235247 -0.370365 0.063030
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36 C 3 Z -0.075485 -0.332184 0.142610 0.349026 -0.025562
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y -1.149743 1.034036 1.241331 0.647688 -0.205202
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39 C 3 Z 0.508821 -0.403022 -0.860724 -0.263075 0.686071
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40 C 3 XX -0.045942 0.026818 0.104095 -0.069393 -0.062164
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41 C 3 YY -0.029519 -0.071908 -0.050161 0.077793 0.044761
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42 C 3 ZZ 0.075460 0.045090 -0.053934 -0.008401 0.017403
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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46 C 4 S 0.185335 0.086408 0.058805 -0.099148 -0.435763
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47 C 4 S 0.426285 0.197693 0.202701 -0.172853 -0.974770
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48 C 4 S -0.533327 0.162007 -1.632542 1.379988 2.995588
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y -0.236561 -0.386852 0.235247 0.370365 0.063030
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51 C 4 Z -0.075485 0.332184 0.142610 0.349026 0.025562
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 1.149743 1.034036 -1.241331 -0.647688 -0.205202
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54 C 4 Z 0.508821 0.403022 -0.860724 -0.263075 -0.686071
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55 C 4 XX -0.045942 -0.026818 0.104095 -0.069393 0.062164
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56 C 4 YY -0.029519 0.071908 -0.050161 0.077793 -0.044761
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57 C 4 ZZ 0.075460 -0.045090 -0.053934 -0.008401 -0.017403
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61 N 5 S -0.011138 -0.019485 -0.066494 -0.044680 -0.015897
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62 N 5 S -0.046341 -0.054220 -0.176606 -0.185505 -0.086289
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63 N 5 S -0.033795 0.181654 0.940365 -0.132262 0.039404
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64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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65 N 5 Y -0.030064 0.114994 0.280655 -0.084431 -0.273022
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66 N 5 Z -0.083929 -0.240320 0.180983 -0.092436 -0.026667
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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51 52 53 54 55
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1.0676 1.0734 1.0896 1.1430 1.1544
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56 57 58 59 60
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1.1887 1.1888 1.2306 1.2522 1.2969
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61 62 63 64 65
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1.3007 1.3044 1.3696 1.4133 1.5147
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68 N 5 Y 0.000000 1.342281 1.387861 0.000000 0.000000
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66 67 68 69 70
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1.5225 1.5603 1.6820 1.7227 1.7613
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A A A A A
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.020794
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5 C 1 Y 0.000000 0.000000 0.000000 0.183793 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.072510
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.248270
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20 C 2 Y 0.000000 0.000000 0.000000 -0.298680 0.000000
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21 C 2 Z -0.070081 0.095519 0.079846 0.000000 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.899962
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23 C 2 Y 0.000000 0.000000 0.000000 -0.258258 0.000000
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24 C 2 Z 2.127512 4.192979 1.459307 0.000000 0.000000
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25 C 2 XX -0.388493 0.006193 0.151172 0.000000 0.000000
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27 C 2 ZZ 0.393518 0.020316 0.084096 0.000000 0.000000
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32 C 3 S -0.159445 0.637682 0.314934 -0.184626 0.000000
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33 C 3 S -1.589274 -3.405950 -2.764517 1.510309 0.000000
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.099325
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35 C 3 Y 0.159040 0.035676 -0.038790 0.022046 0.000000
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36 C 3 Z -0.053458 0.350166 -0.190331 -0.022863 0.000000
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37 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.608381
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38 C 3 Y 2.010236 3.334890 1.148480 -1.172927 0.000000
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39 C 3 Z -0.315086 -0.648778 -0.852780 0.516125 0.000000
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40 C 3 XX -0.272787 0.059369 0.348853 -0.045110 0.000000
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41 C 3 YY 0.202513 -0.273383 0.056475 0.021483 0.000000
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42 C 3 ZZ 0.070274 0.214013 -0.405328 0.023627 0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.380105
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44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.407706
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45 C 3 YZ -0.265183 0.057297 -0.177958 -0.033893 0.000000
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46 C 4 S -0.077001 0.330106 0.162574 0.101164 0.000000
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48 C 4 S -1.589274 -3.405950 -2.764517 -1.510309 0.000000
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49 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.099325
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50 C 4 Y -0.159040 -0.035676 0.038790 0.022046 0.000000
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52 C 4 X 0.000000 0.000000 0.000000 0.000000 -0.608381
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53 C 4 Y -2.010236 -3.334890 -1.148480 -1.172927 0.000000
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55 C 4 XX -0.272787 0.059369 0.348853 0.045110 0.000000
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56 C 4 YY 0.202513 -0.273383 0.056475 -0.021483 0.000000
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57 C 4 ZZ 0.070274 0.214013 -0.405328 -0.023627 0.000000
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58 C 4 XY 0.000000 0.000000 0.000000 0.000000 -0.380105
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59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.407706
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60 C 4 YZ 0.265183 -0.057297 0.177958 -0.033893 0.000000
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61 N 5 S -0.099206 0.084675 -0.381437 0.497847 0.000000
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62 N 5 S -0.164433 0.180280 -0.726519 1.068953 0.000000
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63 N 5 S 1.075848 -0.200945 3.651628 -2.670188 0.000000
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65 N 5 Y 0.147553 0.104482 -0.167906 0.053144 0.000000
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66 N 5 Z 0.045274 -0.121539 -0.048515 0.001421 0.000000
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67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.129854
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68 N 5 Y -0.836939 -0.471477 -0.851720 0.680492 0.000000
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69 N 5 Z -0.148917 0.891684 -0.580163 0.224049 0.000000
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70 N 5 XX -0.100687 -0.012101 0.118095 -0.172643 0.000000
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71 N 5 YY 0.066552 -0.055646 -0.034420 0.147633 0.000000
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72 N 5 ZZ 0.034134 0.067747 -0.083674 0.025011 0.000000
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76 N 6 S -0.099206 0.084675 -0.381437 -0.497847 0.000000
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77 N 6 S -0.164433 0.180280 -0.726519 -1.068953 0.000000
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78 N 6 S 1.075848 -0.200945 3.651628 2.670188 0.000000
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81 N 6 Z 0.045274 -0.121539 -0.048515 -0.001421 0.000000
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.129854
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83 N 6 Y 0.836939 0.471477 0.851720 0.680492 0.000000
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85 N 6 XX -0.100687 -0.012101 0.118095 0.172643 0.000000
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86 N 6 YY 0.066552 -0.055646 -0.034420 -0.147633 0.000000
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87 N 6 ZZ 0.034134 0.067747 -0.083674 -0.025011 0.000000
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 -0.044695
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91 H 7 S -0.618134 0.828463 0.041310 0.000000 0.000000
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92 H 7 S -0.175443 1.053029 0.015290 0.000000 0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.046412
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94 H 7 Y 0.000000 0.000000 0.000000 0.378034 0.000000
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97 H 8 S 0.512901 1.039095 0.346386 0.000000 0.000000
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98 H 8 X 0.000000 0.000000 0.000000 0.000000 -0.398892
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99 H 8 Y 0.000000 0.000000 0.000000 0.088942 0.000000
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102 H 9 S -0.484125 -0.913627 -0.168308 0.375987 0.000000
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103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.385439
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104 H 9 Y -0.082131 -0.055138 -0.078199 0.202433 0.000000
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105 H 9 Z 0.113874 0.095944 0.000701 0.286559 0.000000
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106 H 10 S -0.749189 -0.349142 -0.135677 -0.086909 0.000000
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107 H 10 S -0.484125 -0.913627 -0.168308 -0.375987 0.000000
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108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.385439
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109 H 10 Y 0.082131 0.055138 0.078199 0.202433 0.000000
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110 H 10 Z 0.113874 0.095944 0.000701 -0.286559 0.000000
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71 72 73 74 75
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1.7643 1.8150 1.8162 1.9016 1.9047
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A A A A A
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4 C 1 X 0.000000 0.000000 0.000000 -0.100187 0.000000
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5 C 1 Y 0.008032 0.356239 0.000000 0.000000 0.046268
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6 C 1 Z 0.000000 0.000000 -0.094703 0.000000 0.000000
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7 C 1 X 0.000000 0.000000 0.000000 -0.311964 0.000000
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8 C 1 Y -0.060188 1.883263 0.000000 0.000000 0.112330
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9 C 1 Z 0.000000 0.000000 0.138648 0.000000 0.000000
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10 C 1 XX 0.000000 0.000000 0.073089 0.000000 0.000000
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11 C 1 YY 0.000000 0.000000 0.147438 0.000000 0.000000
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12 C 1 ZZ 0.000000 0.000000 -0.220527 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 -0.129216 0.000000
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15 C 1 YZ -0.142787 -0.507575 0.000000 0.000000 -0.076574
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17 C 2 S 0.000000 0.000000 0.262307 0.000000 0.000000
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18 C 2 S 0.000000 0.000000 2.594163 0.000000 0.000000
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19 C 2 X 0.000000 0.000000 0.000000 -0.218844 0.000000
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20 C 2 Y -0.310402 -0.124167 0.000000 0.000000 0.112443
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21 C 2 Z 0.000000 0.000000 0.179963 0.000000 0.000000
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72 N 5 ZZ 0.005886 0.023972 0.016903 0.000000 0.014968
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85 N 6 XX -0.038320 0.038093 0.037490 0.000000 0.065770
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106 H 10 S -0.104808 -0.009402 -0.082437 0.000000 -0.091825
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76 77 78 79 80
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1.9301 1.9355 1.9889 1.9896 2.0451
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A A A A A
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5 C 1 Y 0.000000 -0.098071 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.116811 0.000000 0.000000 0.000000
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9 C 1 Z -0.037602 0.000000 0.000000 0.000000 1.397854
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10 C 1 XX -0.429209 0.000000 0.000000 0.000000 0.086887
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12 C 1 ZZ 0.589601 0.000000 0.000000 0.000000 0.025402
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14 C 1 XZ 0.000000 0.000000 -0.585275 0.000000 0.000000
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15 C 1 YZ 0.000000 0.125543 0.000000 0.000000 0.000000
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16 C 2 S 0.321280 0.000000 0.000000 0.000000 -0.484263
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17 C 2 S 0.706373 0.000000 0.000000 0.000000 -0.911858
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18 C 2 S 0.169006 0.000000 0.000000 0.000000 4.466606
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19 C 2 X 0.000000 0.000000 0.049193 0.000000 0.000000
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20 C 2 Y 0.000000 -0.170692 0.000000 0.000000 0.000000
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21 C 2 Z 0.208414 0.000000 0.000000 0.000000 -0.226308
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22 C 2 X 0.000000 0.000000 0.194636 0.000000 0.000000
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23 C 2 Y 0.000000 2.289603 0.000000 0.000000 0.000000
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24 C 2 Z 0.013129 0.000000 0.000000 0.000000 3.309816
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25 C 2 XX 0.264325 0.000000 0.000000 0.000000 -0.382948
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26 C 2 YY 0.166230 0.000000 0.000000 0.000000 0.442877
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28 C 2 XY 0.000000 0.000000 0.000000 0.269452 0.000000
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29 C 2 XZ 0.000000 0.000000 -0.344651 0.000000 0.000000
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30 C 2 YZ 0.000000 0.209023 0.000000 0.000000 0.000000
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31 C 3 S 0.086064 0.142412 0.000000 0.000000 -0.094661
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32 C 3 S 0.168051 0.274373 0.000000 0.000000 -0.185814
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33 C 3 S -0.608561 -1.666413 0.000000 0.000000 -3.142353
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34 C 3 X 0.000000 0.000000 0.032025 -0.201028 0.000000
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35 C 3 Y 0.057326 0.088661 0.000000 0.000000 0.279748
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36 C 3 Z 0.131921 0.014076 0.000000 0.000000 0.074222
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37 C 3 X 0.000000 0.000000 -0.157835 -0.293862 0.000000
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38 C 3 Y 0.380742 -0.110696 0.000000 0.000000 1.369733
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39 C 3 Z -0.087971 1.440287 0.000000 0.000000 -0.674484
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40 C 3 XX 0.174428 0.223099 0.000000 0.000000 -0.192936
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41 C 3 YY -0.162973 -0.360179 0.000000 0.000000 -0.003898
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42 C 3 ZZ -0.011455 0.137080 0.000000 0.000000 0.196833
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43 C 3 XY 0.000000 0.000000 0.040035 -0.365105 0.000000
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44 C 3 XZ 0.000000 0.000000 -0.177776 0.210506 0.000000
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45 C 3 YZ -0.052885 0.264861 0.000000 0.000000 0.151461
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46 C 4 S 0.086064 -0.142412 0.000000 0.000000 -0.094661
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47 C 4 S 0.168051 -0.274373 0.000000 0.000000 -0.185814
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48 C 4 S -0.608561 1.666413 0.000000 0.000000 -3.142353
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49 C 4 X 0.000000 0.000000 0.032025 0.201028 0.000000
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50 C 4 Y -0.057326 0.088661 0.000000 0.000000 -0.279748
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51 C 4 Z 0.131921 -0.014076 0.000000 0.000000 0.074222
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52 C 4 X 0.000000 0.000000 -0.157835 0.293862 0.000000
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53 C 4 Y -0.380742 -0.110696 0.000000 0.000000 -1.369733
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54 C 4 Z -0.087971 -1.440287 0.000000 0.000000 -0.674484
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55 C 4 XX 0.174428 -0.223099 0.000000 0.000000 -0.192936
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56 C 4 YY -0.162973 0.360179 0.000000 0.000000 -0.003898
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57 C 4 ZZ -0.011455 -0.137080 0.000000 0.000000 0.196833
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58 C 4 XY 0.000000 0.000000 -0.040035 -0.365105 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.177776 -0.210506 0.000000
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60 C 4 YZ 0.052885 0.264861 0.000000 0.000000 -0.151461
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61 N 5 S -0.000461 0.200190 0.000000 0.000000 -0.559741
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62 N 5 S -0.011152 0.428825 0.000000 0.000000 -1.161008
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63 N 5 S -0.191496 -1.161895 0.000000 0.000000 3.419920
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64 N 5 X 0.000000 0.000000 -0.125101 -0.090858 0.000000
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65 N 5 Y 0.042456 -0.320241 0.000000 0.000000 -0.056377
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66 N 5 Z 0.288610 0.133838 0.000000 0.000000 0.218539
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67 N 5 X 0.000000 0.000000 0.337152 0.227872 0.000000
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68 N 5 Y 0.101690 0.395648 0.000000 0.000000 -0.885870
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69 N 5 Z -0.525448 0.067619 0.000000 0.000000 -0.669879
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70 N 5 XX -0.075554 0.053442 0.000000 0.000000 0.155358
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71 N 5 YY 0.052575 -0.150532 0.000000 0.000000 -0.101860
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72 N 5 ZZ 0.022979 0.097089 0.000000 0.000000 -0.053499
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74 N 5 XZ 0.000000 0.000000 -0.118771 -0.171649 0.000000
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76 N 6 S -0.000461 -0.200190 0.000000 0.000000 -0.559741
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77 N 6 S -0.011152 -0.428825 0.000000 0.000000 -1.161008
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78 N 6 S -0.191496 1.161895 0.000000 0.000000 3.419920
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79 N 6 X 0.000000 0.000000 -0.125101 0.090858 0.000000
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80 N 6 Y -0.042456 -0.320241 0.000000 0.000000 0.056377
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81 N 6 Z 0.288610 -0.133838 0.000000 0.000000 0.218539
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82 N 6 X 0.000000 0.000000 0.337152 -0.227872 0.000000
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83 N 6 Y -0.101690 0.395648 0.000000 0.000000 0.885870
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84 N 6 Z -0.525448 -0.067619 0.000000 0.000000 -0.669879
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85 N 6 XX -0.075554 -0.053442 0.000000 0.000000 0.155358
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86 N 6 YY 0.052575 0.150532 0.000000 0.000000 -0.101860
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87 N 6 ZZ 0.022979 -0.097089 0.000000 0.000000 -0.053499
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88 N 6 XY 0.000000 0.000000 0.157169 -0.176300 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.118771 0.171649 0.000000
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90 N 6 YZ -0.165708 -0.216706 0.000000 0.000000 0.127759
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91 H 7 S -0.594753 0.000000 0.000000 0.000000 -0.111681
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92 H 7 S 0.096173 0.000000 0.000000 0.000000 -0.318023
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93 H 7 X 0.000000 0.000000 0.953852 0.000000 0.000000
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94 H 7 Y 0.000000 0.068406 0.000000 0.000000 0.000000
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95 H 7 Z -0.308458 0.000000 0.000000 0.000000 0.031425
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96 H 8 S 0.271703 0.000000 0.000000 0.000000 0.321589
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97 H 8 S -0.127436 0.000000 0.000000 0.000000 0.779688
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98 H 8 X 0.000000 0.000000 -0.486942 0.000000 0.000000
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99 H 8 Y 0.000000 -0.235146 0.000000 0.000000 0.000000
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100 H 8 Z -0.247517 0.000000 0.000000 0.000000 -0.259196
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101 H 9 S 0.019823 0.661637 0.000000 0.000000 0.004640
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102 H 9 S -0.123588 0.124725 0.000000 0.000000 -0.340020
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103 H 9 X 0.000000 0.000000 -0.085019 0.728401 0.000000
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104 H 9 Y 0.002763 0.140229 0.000000 0.000000 0.074160
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105 H 9 Z -0.199129 -0.260928 0.000000 0.000000 -0.143825
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106 H 10 S 0.019823 -0.661637 0.000000 0.000000 0.004640
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107 H 10 S -0.123588 -0.124725 0.000000 0.000000 -0.340020
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108 H 10 X 0.000000 0.000000 -0.085019 -0.728401 0.000000
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109 H 10 Y -0.002763 0.140229 0.000000 0.000000 -0.074160
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110 H 10 Z -0.199129 0.260928 0.000000 0.000000 -0.143825
|
|
|
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81 82 83 84 85
|
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2.1037 2.1414 2.1489 2.2512 2.2653
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A A A A A
|
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1 C 1 S 0.000000 0.407238 0.000000 0.000000 -0.263409
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2 C 1 S 0.000000 0.759070 0.000000 0.000000 -0.488042
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3 C 1 S 0.000000 -1.328792 0.000000 0.000000 1.411937
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 0.015778 0.311678 0.000000
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6 C 1 Z 0.000000 -0.056140 0.000000 0.000000 -0.112011
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 0.025017 0.542488 0.000000
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9 C 1 Z 0.000000 1.439310 0.000000 0.000000 -1.158586
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10 C 1 XX 0.000000 0.717648 0.000000 0.000000 -0.359429
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11 C 1 YY 0.000000 -0.533274 0.000000 0.000000 0.184148
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12 C 1 ZZ 0.000000 -0.184374 0.000000 0.000000 0.175280
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13 C 1 XY 0.369635 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 0.000000 -0.126912 -0.301637 0.000000
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16 C 2 S 0.000000 0.075957 0.000000 0.000000 -0.359335
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17 C 2 S 0.000000 0.274695 0.000000 0.000000 -0.622899
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18 C 2 S 0.000000 0.155368 0.000000 0.000000 5.927198
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19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.000000 0.717255 0.732561 0.000000
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21 C 2 Z 0.000000 0.297075 0.000000 0.000000 0.646271
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22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 0.000000 2.103971 2.034985 0.000000
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24 C 2 Z 0.000000 -0.261071 0.000000 0.000000 2.644811
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25 C 2 XX 0.000000 -0.654767 0.000000 0.000000 -0.704807
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26 C 2 YY 0.000000 0.679346 0.000000 0.000000 0.232823
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27 C 2 ZZ 0.000000 -0.024579 0.000000 0.000000 0.471985
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28 C 2 XY 1.056466 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 0.000000 0.861776 0.089746 0.000000
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31 C 3 S 0.000000 -0.230495 0.030469 0.376388 0.286098
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32 C 3 S 0.000000 -0.488408 -0.058797 0.704009 0.510812
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33 C 3 S 0.000000 0.686819 -1.796707 -3.302043 -3.761103
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34 C 3 X -0.178445 0.000000 0.000000 0.000000 0.000000
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35 C 3 Y 0.000000 0.404284 0.297414 0.121266 0.459293
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36 C 3 Z 0.000000 0.313299 0.186206 0.101903 0.010294
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37 C 3 X -0.133869 0.000000 0.000000 0.000000 0.000000
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38 C 3 Y 0.000000 -0.706379 1.329887 1.621425 2.071544
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39 C 3 Z 0.000000 0.811424 1.062661 0.105388 -0.202052
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40 C 3 XX 0.000000 0.072293 0.511423 0.539620 0.494671
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41 C 3 YY 0.000000 -0.292855 -0.090385 -0.593488 -0.404872
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42 C 3 ZZ 0.000000 0.220561 -0.421039 0.053868 -0.089799
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43 C 3 XY 0.603050 0.000000 0.000000 0.000000 0.000000
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44 C 3 XZ 0.362625 0.000000 0.000000 0.000000 0.000000
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45 C 3 YZ 0.000000 -0.347069 -0.234757 -0.373104 -0.114938
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46 C 4 S 0.000000 -0.230495 -0.030469 -0.376388 0.286098
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47 C 4 S 0.000000 -0.488408 0.058797 -0.704009 0.510812
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48 C 4 S 0.000000 0.686819 1.796707 3.302043 -3.761103
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49 C 4 X 0.178445 0.000000 0.000000 0.000000 0.000000
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50 C 4 Y 0.000000 -0.404284 0.297414 0.121266 -0.459293
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91 92 93 94 95
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2.5116 2.5725 2.6782 2.7466 2.8080
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81 N 6 Z -0.036065 0.051284 0.000000 -0.280241 -0.214251
|
|
82 N 6 X 0.000000 0.000000 0.418333 0.000000 0.000000
|
|
83 N 6 Y 0.630170 0.215788 0.000000 0.114573 0.603806
|
|
84 N 6 Z -0.051309 -1.195065 0.000000 0.312949 0.013440
|
|
85 N 6 XX -0.477297 -0.604117 0.000000 0.024562 -0.138442
|
|
86 N 6 YY 0.274966 0.308482 0.000000 0.091273 0.163985
|
|
87 N 6 ZZ 0.202330 0.295636 0.000000 -0.115835 -0.025543
|
|
88 N 6 XY 0.000000 0.000000 0.501883 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 -0.503751 0.000000 0.000000
|
|
90 N 6 YZ -0.081073 -0.158990 0.000000 0.152242 -0.012044
|
|
91 H 7 S -0.629449 0.000000 0.000000 0.275804 -0.411586
|
|
92 H 7 S -0.490358 0.000000 0.000000 0.306951 -0.099697
|
|
93 H 7 X 0.000000 0.000000 -0.256115 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.527634 0.000000 0.000000 0.000000
|
|
95 H 7 Z 0.879840 0.000000 0.000000 -0.181045 0.444335
|
|
96 H 8 S -0.113729 0.000000 0.000000 -1.288961 0.385634
|
|
97 H 8 S -0.216446 0.000000 0.000000 -0.469175 0.501310
|
|
98 H 8 X 0.000000 0.000000 0.253537 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.068430 0.000000 0.000000 0.000000
|
|
100 H 8 Z -0.010021 0.000000 0.000000 -1.278771 0.356529
|
|
101 H 9 S -0.405871 0.335171 0.000000 -0.311728 0.665690
|
|
102 H 9 S -0.222887 0.274069 0.000000 -0.228118 0.062820
|
|
103 H 9 X 0.000000 0.000000 -0.205870 0.000000 0.000000
|
|
104 H 9 Y 0.425062 -0.397299 0.000000 0.127250 -0.845141
|
|
105 H 9 Z -0.387348 0.225730 0.000000 -0.282082 -0.034903
|
|
106 H 10 S -0.405871 -0.335171 0.000000 -0.311728 0.665690
|
|
107 H 10 S -0.222887 -0.274069 0.000000 -0.228118 0.062820
|
|
108 H 10 X 0.000000 0.000000 -0.205870 0.000000 0.000000
|
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109 H 10 Y -0.425062 -0.397299 0.000000 -0.127250 0.845141
|
|
110 H 10 Z -0.387348 -0.225730 0.000000 -0.282082 -0.034903
|
|
|
|
96 97 98 99 100
|
|
2.8887 2.8972 3.0227 3.0678 3.1341
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 -0.195731 0.000000 0.446131
|
|
2 C 1 S 0.000000 0.000000 -0.505439 0.000000 1.078148
|
|
3 C 1 S 0.000000 0.000000 -1.744105 0.000000 2.745577
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.649517 0.000000 0.080831 0.000000
|
|
6 C 1 Z 0.000000 0.000000 -0.637717 0.000000 -0.084040
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -1.034441 0.000000 -0.112829 0.000000
|
|
9 C 1 Z 0.000000 0.000000 0.142279 0.000000 -0.407155
|
|
10 C 1 XX 0.000000 0.000000 0.557054 0.000000 -0.502574
|
|
11 C 1 YY 0.000000 0.000000 0.259839 0.000000 -0.123705
|
|
12 C 1 ZZ 0.000000 0.000000 -0.816893 0.000000 0.626279
|
|
13 C 1 XY 0.749148 0.000000 0.000000 0.000000 0.000000
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|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
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15 C 1 YZ 0.000000 0.079763 0.000000 0.142063 0.000000
|
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16 C 2 S 0.000000 0.000000 -0.133295 0.000000 -0.160294
|
|
17 C 2 S 0.000000 0.000000 -0.206051 0.000000 -0.312741
|
|
18 C 2 S 0.000000 0.000000 2.171615 0.000000 -0.064902
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 -0.229702 0.000000 -0.184966 0.000000
|
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21 C 2 Z 0.000000 0.000000 -0.069898 0.000000 -0.385395
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|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 1.781652 0.000000 0.804578 0.000000
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24 C 2 Z 0.000000 0.000000 1.057780 0.000000 -0.157243
|
|
25 C 2 XX 0.000000 0.000000 -0.246529 0.000000 -0.120856
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26 C 2 YY 0.000000 0.000000 0.291741 0.000000 -0.068386
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27 C 2 ZZ 0.000000 0.000000 -0.045213 0.000000 0.189242
|
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28 C 2 XY -0.417627 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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30 C 2 YZ 0.000000 -0.938621 0.000000 -0.995901 0.000000
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|
31 C 3 S 0.000000 0.241200 -0.226511 0.381514 -0.028802
|
|
32 C 3 S 0.000000 0.399648 -0.566727 0.849808 -0.078220
|
|
33 C 3 S 0.000000 -2.267685 -2.410162 0.551419 -0.051104
|
|
34 C 3 X -0.040187 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000000 -0.721568 0.005803 0.178996 0.004633
|
|
36 C 3 Z 0.000000 -0.003750 -0.438841 -0.207067 -0.216413
|
|
37 C 3 X 0.009929 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.727407 0.533069 0.388143 -0.242352
|
|
39 C 3 Z 0.000000 0.989024 -0.592388 0.696037 -0.220250
|
|
40 C 3 XX 0.000000 0.438921 0.324313 -0.301965 0.003770
|
|
41 C 3 YY 0.000000 -0.000575 0.120544 0.892239 0.320061
|
|
42 C 3 ZZ 0.000000 -0.438346 -0.444856 -0.590274 -0.323831
|
|
43 C 3 XY -0.223877 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ -0.443155 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.489183 0.053092 -0.374479 0.268788
|
|
46 C 4 S 0.000000 -0.241200 -0.226511 -0.381514 -0.028802
|
|
47 C 4 S 0.000000 -0.399648 -0.566727 -0.849808 -0.078220
|
|
48 C 4 S 0.000000 2.267685 -2.410162 -0.551419 -0.051104
|
|
49 C 4 X 0.040187 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.000000 -0.721568 -0.005803 0.178996 -0.004633
|
|
51 C 4 Z 0.000000 0.003750 -0.438841 0.207067 -0.216413
|
|
52 C 4 X -0.009929 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.727407 -0.533069 0.388143 0.242352
|
|
54 C 4 Z 0.000000 -0.989024 -0.592388 -0.696037 -0.220250
|
|
55 C 4 XX 0.000000 -0.438921 0.324313 0.301965 0.003770
|
|
56 C 4 YY 0.000000 0.000575 0.120544 -0.892239 0.320061
|
|
57 C 4 ZZ 0.000000 0.438346 -0.444856 0.590274 -0.323831
|
|
58 C 4 XY -0.223877 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.443155 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.489183 -0.053092 -0.374479 -0.268788
|
|
61 N 5 S 0.000000 -0.113368 -0.327018 0.356442 0.308029
|
|
62 N 5 S 0.000000 -0.184899 -0.586531 0.721227 0.600426
|
|
63 N 5 S 0.000000 1.217733 2.736704 -1.299151 -1.497649
|
|
64 N 5 X -0.024103 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.012247 -0.033064 -0.020030 -0.051318
|
|
66 N 5 Z 0.000000 -0.237072 -0.176732 -0.248627 -0.100796
|
|
67 N 5 X -0.058763 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000000 -0.929434 -0.444245 0.091870 1.075163
|
|
69 N 5 Z 0.000000 0.520084 -1.049544 0.617384 -0.523104
|
|
70 N 5 XX 0.000000 -0.359392 -0.516036 0.266225 0.310142
|
|
71 N 5 YY 0.000000 0.339757 -0.172795 -0.069135 -0.762547
|
|
72 N 5 ZZ 0.000000 0.019635 0.688832 -0.197090 0.452405
|
|
73 N 5 XY 0.477864 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ -0.682913 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 -0.140883 0.135282 -0.130057 0.364764
|
|
76 N 6 S 0.000000 0.113368 -0.327018 -0.356442 0.308029
|
|
77 N 6 S 0.000000 0.184899 -0.586531 -0.721227 0.600426
|
|
78 N 6 S 0.000000 -1.217733 2.736704 1.299151 -1.497649
|
|
79 N 6 X 0.024103 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.012247 0.033064 -0.020030 0.051318
|
|
81 N 6 Z 0.000000 0.237072 -0.176732 0.248627 -0.100796
|
|
82 N 6 X 0.058763 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.000000 -0.929434 0.444245 0.091870 -1.075163
|
|
84 N 6 Z 0.000000 -0.520084 -1.049544 -0.617384 -0.523104
|
|
85 N 6 XX 0.000000 0.359392 -0.516036 -0.266225 0.310142
|
|
86 N 6 YY 0.000000 -0.339757 -0.172795 0.069135 -0.762547
|
|
87 N 6 ZZ 0.000000 -0.019635 0.688832 0.197090 0.452405
|
|
88 N 6 XY 0.477864 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.682913 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 -0.140883 -0.135282 -0.130057 -0.364764
|
|
91 H 7 S 0.000000 0.000000 1.108266 0.000000 -0.811305
|
|
92 H 7 S 0.000000 0.000000 0.438896 0.000000 -0.180582
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.110837 0.000000 -0.107222 0.000000
|
|
95 H 7 Z 0.000000 0.000000 -1.008420 0.000000 0.591616
|
|
96 H 8 S 0.000000 0.000000 -0.035197 0.000000 -0.261892
|
|
97 H 8 S 0.000000 0.000000 0.108875 0.000000 -0.157234
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.000000 -0.595048 0.000000 -0.565455 0.000000
|
|
100 H 8 Z 0.000000 0.000000 -0.111195 0.000000 -0.215516
|
|
101 H 9 S 0.000000 0.732331 0.193213 -0.883025 -0.008061
|
|
102 H 9 S 0.000000 0.215622 0.007186 -0.218761 -0.016274
|
|
103 H 9 X 0.012522 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.000000 -0.662704 -0.206198 0.532769 -0.035329
|
|
105 H 9 Z 0.000000 0.029327 0.006481 -0.586794 -0.202768
|
|
106 H 10 S 0.000000 -0.732331 0.193213 0.883025 -0.008061
|
|
107 H 10 S 0.000000 -0.215622 0.007186 0.218761 -0.016274
|
|
108 H 10 X -0.012522 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.000000 -0.662704 0.206198 0.532769 0.035329
|
|
110 H 10 Z 0.000000 -0.029327 0.006481 0.586794 -0.202768
|
|
|
|
101 102 103 104
|
|
3.2130 3.2757 3.3001 3.7717
|
|
A A A A
|
|
1 C 1 S 0.000000 -0.058137 0.000000 -0.069321
|
|
2 C 1 S 0.000000 -0.164836 0.000000 -0.070344
|
|
3 C 1 S 0.000000 -0.239288 0.000000 0.152593
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.844308 0.000000 -0.087334 0.000000
|
|
6 C 1 Z 0.000000 0.558916 0.000000 -0.114131
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.948014 0.000000 0.011010 0.000000
|
|
9 C 1 Z 0.000000 0.324177 0.000000 -0.217606
|
|
10 C 1 XX 0.000000 0.057723 0.000000 -0.192607
|
|
11 C 1 YY 0.000000 -1.056464 0.000000 0.828694
|
|
12 C 1 ZZ 0.000000 0.998741 0.000000 -0.636087
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ -0.347282 0.000000 0.984391 0.000000
|
|
16 C 2 S 0.000000 0.185624 0.000000 -0.135275
|
|
17 C 2 S 0.000000 0.462479 0.000000 -0.200782
|
|
18 C 2 S 0.000000 1.477930 0.000000 1.864782
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.558009 0.000000 -0.212719 0.000000
|
|
21 C 2 Z 0.000000 -0.192043 0.000000 -0.494196
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.219027 0.000000 0.443090 0.000000
|
|
24 C 2 Z 0.000000 0.213897 0.000000 0.188357
|
|
25 C 2 XX 0.000000 -0.356651 0.000000 -0.320590
|
|
26 C 2 YY 0.000000 -0.640533 0.000000 -1.256663
|
|
27 C 2 ZZ 0.000000 0.997184 0.000000 1.577253
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.501241 0.000000 0.216463 0.000000
|
|
31 C 3 S -0.019907 -0.024607 0.061997 0.039465
|
|
32 C 3 S -0.062936 -0.141348 0.181719 0.068028
|
|
33 C 3 S -0.514370 -1.409288 0.439205 -0.933103
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.268043 -0.332714 -0.053965 -0.297632
|
|
36 C 3 Z -0.242788 -0.060952 0.569383 0.085026
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.155506 0.093710 -0.044058 0.267032
|
|
39 C 3 Z 0.073293 -0.100081 0.839155 0.230550
|
|
40 C 3 XX 0.043445 0.383566 -0.098300 0.086743
|
|
41 C 3 YY 0.324164 -0.735571 -0.333084 -0.792331
|
|
42 C 3 ZZ -0.367608 0.352005 0.431384 0.705587
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ 0.728421 0.135077 0.410063 1.073912
|
|
46 C 4 S 0.019907 -0.024607 -0.061997 0.039465
|
|
47 C 4 S 0.062936 -0.141348 -0.181719 0.068028
|
|
48 C 4 S 0.514370 -1.409288 -0.439205 -0.933103
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.268043 0.332714 -0.053965 0.297632
|
|
51 C 4 Z 0.242788 -0.060952 -0.569383 0.085026
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.155506 -0.093710 -0.044058 -0.267032
|
|
54 C 4 Z -0.073293 -0.100081 -0.839155 0.230550
|
|
55 C 4 XX -0.043445 0.383566 0.098300 0.086743
|
|
56 C 4 YY -0.324164 -0.735571 0.333084 -0.792331
|
|
57 C 4 ZZ 0.367608 0.352005 -0.431384 0.705587
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ 0.728421 -0.135077 0.410063 -1.073912
|
|
61 N 5 S 0.133568 -0.085842 0.251558 -0.184768
|
|
62 N 5 S 0.252783 -0.127575 0.485384 -0.412994
|
|
63 N 5 S -0.878360 1.092654 -1.389344 -0.208123
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.044574 -0.206506 -0.269252 0.062726
|
|
66 N 5 Z -0.120513 0.266670 0.219154 0.078301
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.397106 -0.145017 -0.220900 -0.257646
|
|
69 N 5 Z -0.694987 -0.057748 0.632432 -0.076565
|
|
70 N 5 XX 0.112834 -0.223650 0.219888 0.084877
|
|
71 N 5 YY -0.467491 -0.060196 0.609598 0.273395
|
|
72 N 5 ZZ 0.354657 0.283847 -0.829485 -0.358271
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ 0.748449 -0.561640 0.288027 0.737148
|
|
76 N 6 S -0.133568 -0.085842 -0.251558 -0.184768
|
|
77 N 6 S -0.252783 -0.127575 -0.485384 -0.412994
|
|
78 N 6 S 0.878360 1.092654 1.389344 -0.208123
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.044574 0.206506 -0.269252 -0.062726
|
|
81 N 6 Z 0.120513 0.266670 -0.219154 0.078301
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.397106 0.145017 -0.220900 0.257646
|
|
84 N 6 Z 0.694987 -0.057748 -0.632432 -0.076565
|
|
85 N 6 XX -0.112834 -0.223650 -0.219888 0.084877
|
|
86 N 6 YY 0.467491 -0.060196 -0.609598 0.273395
|
|
87 N 6 ZZ -0.354657 0.283847 0.829485 -0.358271
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ 0.748449 0.561640 0.288027 -0.737148
|
|
91 H 7 S 0.000000 -0.796258 0.000000 0.397643
|
|
92 H 7 S 0.000000 -0.141760 0.000000 0.076966
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.010056 0.000000 -0.551076 0.000000
|
|
95 H 7 Z 0.000000 0.532615 0.000000 -0.207730
|
|
96 H 8 S 0.000000 -0.934560 0.000000 -1.279184
|
|
97 H 8 S 0.000000 -0.122295 0.000000 -0.091091
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.174987 0.000000 0.138997 0.000000
|
|
100 H 8 Z 0.000000 -0.649848 0.000000 -0.759602
|
|
101 H 9 S 0.333329 0.681701 0.380356 0.898528
|
|
102 H 9 S 0.099820 0.178219 0.125056 0.048996
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.325424 -0.315548 -0.239445 -0.472458
|
|
105 H 9 Z -0.235591 0.466497 0.036818 0.255996
|
|
106 H 10 S -0.333329 0.681701 -0.380356 0.898528
|
|
107 H 10 S -0.099820 0.178219 -0.125056 0.048996
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.325424 0.315548 -0.239445 0.472458
|
|
110 H 10 Z 0.235591 0.466497 -0.036818 0.255996
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.76 TOTAL CPU TIME = 4.2 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.59%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00381 1.87157
|
|
2 C 1 S 0.68673 0.49515
|
|
3 C 1 S 0.33313 0.26566
|
|
4 C 1 X 0.47357 0.42971
|
|
5 C 1 Y 0.71552 0.63326
|
|
6 C 1 Z 0.74395 0.66003
|
|
7 C 1 X 0.35218 0.38965
|
|
8 C 1 Y 0.08020 0.27474
|
|
9 C 1 Z 0.17442 0.32478
|
|
10 C 1 XX 0.04301 0.08225
|
|
11 C 1 YY 0.02678 0.23167
|
|
12 C 1 ZZ 0.02757 0.21057
|
|
13 C 1 XY 0.00856 0.05846
|
|
14 C 1 XZ 0.04341 0.01296
|
|
15 C 1 YZ 0.00000 0.08845
|
|
16 C 2 S 2.00450 1.86568
|
|
17 C 2 S 0.65310 0.47629
|
|
18 C 2 S 0.48866 0.27230
|
|
19 C 2 X 0.56906 0.51288
|
|
20 C 2 Y 0.75194 0.66346
|
|
21 C 2 Z 0.72591 0.64064
|
|
22 C 2 X 0.48967 0.48889
|
|
23 C 2 Y 0.17618 0.29624
|
|
24 C 2 Z 0.24040 0.35755
|
|
25 C 2 XX 0.02022 0.08597
|
|
26 C 2 YY 0.01218 0.19014
|
|
27 C 2 ZZ 0.00965 0.19344
|
|
28 C 2 XY 0.00630 0.02356
|
|
29 C 2 XZ 0.02425 0.00980
|
|
30 C 2 YZ 0.00000 0.05992
|
|
31 C 3 S 2.00397 1.86918
|
|
32 C 3 S 0.68097 0.49011
|
|
33 C 3 S 0.37580 0.26805
|
|
34 C 3 X 0.46693 0.41796
|
|
35 C 3 Y 0.75871 0.66561
|
|
36 C 3 Z 0.73120 0.64844
|
|
37 C 3 X 0.36209 0.40026
|
|
38 C 3 Y 0.15126 0.33506
|
|
39 C 3 Z 0.13838 0.27927
|
|
40 C 3 XX 0.03258 0.08363
|
|
41 C 3 YY 0.00873 0.18609
|
|
42 C 3 ZZ 0.00929 0.19817
|
|
43 C 3 XY 0.02113 0.01754
|
|
44 C 3 XZ 0.04528 0.04404
|
|
45 C 3 YZ 0.00000 0.11204
|
|
46 C 4 S 2.00397 1.86918
|
|
47 C 4 S 0.68097 0.49011
|
|
48 C 4 S 0.37580 0.26805
|
|
49 C 4 X 0.46693 0.41796
|
|
50 C 4 Y 0.75871 0.66561
|
|
51 C 4 Z 0.73120 0.64844
|
|
52 C 4 X 0.36209 0.40026
|
|
53 C 4 Y 0.15126 0.33506
|
|
54 C 4 Z 0.13838 0.27927
|
|
55 C 4 XX 0.03258 0.08363
|
|
56 C 4 YY 0.00873 0.18609
|
|
57 C 4 ZZ 0.00929 0.19817
|
|
58 C 4 XY 0.02113 0.01754
|
|
59 C 4 XZ 0.04528 0.04404
|
|
60 C 4 YZ 0.00000 0.11204
|
|
61 N 5 S 2.00375 1.89493
|
|
62 N 5 S 0.77258 0.56550
|
|
63 N 5 S 0.78315 0.39216
|
|
64 N 5 X 0.61668 0.56394
|
|
65 N 5 Y 0.89011 0.82599
|
|
66 N 5 Z 0.79409 0.72979
|
|
67 N 5 X 0.53306 0.54304
|
|
68 N 5 Y 0.53652 0.54841
|
|
69 N 5 Z 0.38932 0.44575
|
|
70 N 5 XX 0.01515 0.14594
|
|
71 N 5 YY 0.00803 0.17843
|
|
72 N 5 ZZ 0.00671 0.19324
|
|
73 N 5 XY 0.00629 0.00858
|
|
74 N 5 XZ 0.00982 0.01165
|
|
75 N 5 YZ 0.00000 0.02449
|
|
76 N 6 S 2.00375 1.89493
|
|
77 N 6 S 0.77258 0.56550
|
|
78 N 6 S 0.78315 0.39216
|
|
79 N 6 X 0.61668 0.56394
|
|
80 N 6 Y 0.89011 0.82599
|
|
81 N 6 Z 0.79409 0.72979
|
|
82 N 6 X 0.53306 0.54304
|
|
83 N 6 Y 0.53652 0.54841
|
|
84 N 6 Z 0.38932 0.44575
|
|
85 N 6 XX 0.01515 0.14594
|
|
86 N 6 YY 0.00803 0.17843
|
|
87 N 6 ZZ 0.00671 0.19324
|
|
88 N 6 XY 0.00629 0.00858
|
|
89 N 6 XZ 0.00982 0.01165
|
|
90 N 6 YZ 0.00000 0.02449
|
|
91 H 7 S 0.76688 0.61618
|
|
92 H 7 S 0.14861 0.23672
|
|
93 H 7 X 0.00416 0.01361
|
|
94 H 7 Y 0.00220 0.00938
|
|
95 H 7 Z 0.02380 0.04576
|
|
96 H 8 S 0.75706 0.59768
|
|
97 H 8 S 0.17660 0.24150
|
|
98 H 8 X 0.00615 0.01963
|
|
99 H 8 Y 0.00359 0.01529
|
|
100 H 8 Z 0.02287 0.04195
|
|
101 H 9 S 0.76336 0.60573
|
|
102 H 9 S 0.15568 0.23657
|
|
103 H 9 X 0.00438 0.01341
|
|
104 H 9 Y 0.01979 0.03821
|
|
105 H 9 Z 0.00683 0.01712
|
|
106 H 10 S 0.76336 0.60573
|
|
107 H 10 S 0.15568 0.23657
|
|
108 H 10 X 0.00438 0.01341
|
|
109 H 10 Y 0.01979 0.03821
|
|
110 H 10 Z 0.00683 0.01712
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.4239820
|
|
2 -0.0241816 4.9384519
|
|
3 -0.1043077 0.5201888 4.4950406
|
|
4 -0.1043077 0.5201888 -0.0530701 4.4950406
|
|
5 0.5427492 -0.0500699 0.5418414 -0.0245896 6.4668823
|
|
6 0.5427492 -0.0500699 -0.0245896 0.5418414 -0.0636046
|
|
7 0.4293707 0.0006578 0.0023676 0.0023676 -0.0291741
|
|
8 0.0001340 0.4172322 -0.0301690 -0.0301690 0.0041057
|
|
9 0.0033300 -0.0501807 0.4345008 0.0045122 -0.0223511
|
|
10 0.0033300 -0.0501807 0.0045122 0.4345008 -0.0005459
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4668823
|
|
7 -0.0291741 0.5697411
|
|
8 0.0041057 0.0000661 0.6124106
|
|
9 -0.0005459 -0.0002893 -0.0057249 0.5869093
|
|
10 -0.0223511 -0.0002893 -0.0057249 -0.0001165 0.5869093
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.712848 0.287152 6.028911 -0.028911
|
|
2 C 6.172037 -0.172037 6.136755 -0.136755
|
|
3 C 5.786315 0.213685 6.015452 -0.015452
|
|
4 C 5.786315 0.213685 6.015452 -0.015452
|
|
5 N 7.365243 -0.365243 7.071839 -0.071839
|
|
6 N 7.365243 -0.365243 7.071839 -0.071839
|
|
7 H 0.945644 0.054356 0.921647 0.078353
|
|
8 H 0.966266 0.033734 0.916043 0.083957
|
|
9 H 0.950044 0.049956 0.911030 0.088970
|
|
10 H 0.950044 0.049956 0.911030 0.088970
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.02 2.54 0.15 0.00 0.00 0.00 0.00 5.71
|
|
2 C 3.15 2.95 0.07 0.00 0.00 0.00 0.00 6.17
|
|
3 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79
|
|
4 C 3.06 2.61 0.12 0.00 0.00 0.00 0.00 5.79
|
|
5 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
6 N 3.56 3.76 0.05 0.00 0.00 0.00 0.00 7.37
|
|
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
8 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
|
|
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
10 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 2.656 0.084 1 5 1.336 1.492 1 6 1.336 1.492
|
|
1 7 1.081 0.988 2 3 1.388 1.434 2 4 1.388 1.434
|
|
2 8 1.078 0.979 3 5 1.336 1.491 3 6 2.728 0.066
|
|
3 9 1.082 0.992 4 5 2.728 0.066 4 6 1.336 1.491
|
|
4 10 1.082 0.992
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.044 4.044 -0.000
|
|
2 C 3.932 3.932 0.000
|
|
3 C 3.981 3.981 -0.000
|
|
4 C 3.981 3.981 0.000
|
|
5 N 3.073 3.073 0.000
|
|
6 N 3.073 3.073 -0.000
|
|
7 H 0.996 0.996 0.000
|
|
8 H 0.991 0.991 0.000
|
|
9 H 0.988 0.988 0.000
|
|
10 H 0.988 0.988 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 -2.296721 2.296721
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.3 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 92.21%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CCL
|
|
TOTAL NUMBER OF MOS = 104
|
|
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 = 104
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 104
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 110
|
|
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 = -322.0598532835
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 40000000
|
|
# OF WORDS NEEDED = 65932622
|
|
|
|
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
|
|
MINIMUM= 792272 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
|
|
MAXIMUM= 65932622 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
|
|
( 671550 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
|
|
THIS RUN USES= 33026672 WORDS,
|
|
DISTRIBUTING 2 PASSES EACH CONTAINING 49 ORBITALS OVER 1 PROCESSORS.
|
|
|
|
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
|
|
PASS # 1 TOOK 2.81 SECONDS.
|
|
PASS # 2 TOOK 3.54 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3056615
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.8 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 96.24%
|
|
|
|
CCTYP=CR-CCL CALCULATION REQUIRES CONVERGED GROUND STATE CCSD AMPLTUDES.
|
|
|
|
-----------------------
|
|
COUPLED-CLUSTER PROGRAM
|
|
-----------------------
|
|
|
|
-------------------------------------------------------
|
|
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
*****************************************************************
|
|
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
|
|
OPTIONS:
|
|
|
|
CCTYP = LCCD, CCD, CCSD, CCSD(T)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002).
|
|
|
|
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
|
|
|
|
CCTYP = EOM-CCSD, CR-EOM
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
|
|
CCTYP = CR-CCL
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
|
|
224105-1 - 224105-10 (2005).
|
|
|
|
CCTYP = CR-EOML
|
|
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
|
|
COMP. PHYS. COMMUN. 149, 71-96 (2002);
|
|
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
|
|
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
|
|
K. KOWALSKI AND P. PIECUCH,
|
|
J. CHEM. PHYS. 120, 1715-1738 (2004).
|
|
|
|
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
|
|
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
|
|
|
|
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
|
|
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
|
|
*****************************************************************
|
|
|
|
|
|
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
|
|
CCSD
|
|
|
|
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CCSD
|
|
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
|
|
CONVERGENCE THRESHOLD: 1.0E-07
|
|
MAXIMUM NUMBER OF ITERATIONS: 30
|
|
|
|
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS.
|
|
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
|
|
3056615 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
|
|
2174 [IJ|KL] TYPE, 41037 [AJ|KL] TYPE,
|
|
112082 [AB|IJ] TYPE, 205593 [IA|BJ] TYPE,
|
|
1129791 [AB|CI] TYPE, 1565938 [AB|CD] TYPE.
|
|
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
|
|
....... DONE WITH CC INTEGRAL PREPARATION .......
|
|
STEP CPU TIME = 1.70 TOTAL CPU TIME = 12.4 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 12.9 SECONDS, CPU UTILIZATION IS 96.74%
|
|
|
|
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
|
|
ITER: 1 CCSD CORR. ENERGY: -0.8268088729 CONV.: 1.5938E-02
|
|
ITER: 2 CCSD CORR. ENERGY: -0.8468399690 CONV.: -8.7607E-03
|
|
ITER: 3 CCSD CORR. ENERGY: -0.8480218272 CONV.: -2.7018E-03
|
|
ITER: 4 CCSD CORR. ENERGY: -0.8500192580 CONV.: 2.1126E-02
|
|
ITER: 5 CCSD CORR. ENERGY: -0.8500888317 CONV.: 2.0939E-02
|
|
ITER: 6 CCSD CORR. ENERGY: -0.8508866629 CONV.: 1.9217E-02
|
|
ITER: 7 CCSD CORR. ENERGY: -0.8553854932 CONV.: 7.1112E-03
|
|
ITER: 8 CCSD CORR. ENERGY: -0.8579494507 CONV.: 6.6562E-04
|
|
ITER: 9 CCSD CORR. ENERGY: -0.8579419195 CONV.: -1.7397E-04
|
|
ITER: 10 CCSD CORR. ENERGY: -0.8579744090 CONV.: -3.5022E-05
|
|
ITER: 11 CCSD CORR. ENERGY: -0.8579719255 CONV.: -1.7620E-05
|
|
ITER: 12 CCSD CORR. ENERGY: -0.8579761853 CONV.: 7.7073E-06
|
|
ITER: 13 CCSD CORR. ENERGY: -0.8579759519 CONV.: -1.4665E-06
|
|
ITER: 14 CCSD CORR. ENERGY: -0.8579761294 CONV.: -6.6263E-07
|
|
ITER: 15 CCSD CORR. ENERGY: -0.8579762138 CONV.: -5.6875E-07
|
|
ITER: 16 CCSD CORR. ENERGY: -0.8579762564 CONV.: 1.5801E-07
|
|
ITER: 17 CCSD CORR. ENERGY: -0.8579762731 CONV.: -2.9329E-08
|
|
ITER: 18 CCSD CORR. ENERGY: -0.8579762745 CONV.: -2.9329E-08
|
|
|
|
THE CCSD ITERATIONS HAVE CONVERGED
|
|
|
|
MBPT(2) CORRELATION ENERGY: -0.8300574836
|
|
CCSD CORRELATION ENERGY: -0.8579762745
|
|
|
|
T1 DIAGNOSTIC = 0.01428735
|
|
NORM OF THE T1 VECTOR= 0.07825503
|
|
NORM OF THE T2 VECTOR= 0.51211341
|
|
|
|
THE FIVE LARGEST T1 AMPLITUDES ARE:
|
|
T1 AMPLITUDE IS 0.035538 FOR I= 19 -> A= 22
|
|
T1 AMPLITUDE IS -0.034309 FOR I= 21 -> A= 23
|
|
T1 AMPLITUDE IS 0.021662 FOR I= 21 -> A= 38
|
|
T1 AMPLITUDE IS -0.019550 FOR I= 19 -> A= 40
|
|
T1 AMPLITUDE IS -0.015870 FOR I= 19 -> A= 53
|
|
|
|
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
|
|
T2 AMPLITUDE IS -0.084560 FOR I,J= 21 21 -> A,B= 23 23
|
|
T2 AMPLITUDE IS -0.084217 FOR I,J= 19 19 -> A,B= 22 22
|
|
T2 AMPLITUDE IS 0.052884 FOR I,J= 19 21 -> A,B= 23 22
|
|
T2 AMPLITUDE IS -0.041036 FOR I,J= 21 21 -> A,B= 22 22
|
|
T2 AMPLITUDE IS -0.040255 FOR I,J= 17 19 -> A,B= 22 28
|
|
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 = 66.65 TOTAL CPU TIME = 79.1 ( 1.3 MIN)
|
|
TOTAL WALL CLOCK TIME= 79.8 SECONDS, CPU UTILIZATION IS 99.06%
|
|
|
|
SUMMARY OF RESULTS
|
|
|
|
REFERENCE ENERGY: -262.7136528014
|
|
MBPT(2) ENERGY: -263.5437102850 CORR.E= -0.8300574836
|
|
CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745
|
|
|
|
THE GROUND STATE CCSD HAS CONVERGED, NOW ENTERING THE EOMCCSD PROGRAM TO
|
|
CALCULATE EXCITED STATE(S) AND/OR PROPERTIES AND/OR CR-CC(2,3) ENERGIES...
|
|
|
|
|
|
--------------------------
|
|
EQUATION-OF-MOTION PROGRAM
|
|
--------------------------
|
|
|
|
-------------------------------------------------------
|
|
K.KOWALSKI, M.WLOCH, P.PIECUCH, S.A.KUCHARSKI, M.MUSIAL
|
|
-------------------------------------------------------
|
|
|
|
CARRYING OUT CR-CCL CALCULATION.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTQUA ) IS 10699862 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIPL) IS 19276667 WORDS.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIP ) IS 10979987 WORDS.
|
|
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
|
|
MEMORY REQUIRED FOR EOMCCSD INTERMEDIATES (INTRIH ) IS 11260112 WORDS.
|
|
MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY BAR3: 3447405 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY DENR3: 2196367 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY DENCI3: 2189155 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY EXTIB: 4651320 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY LAMBDIIS: 21561973 NEEDED, 39999902 AVAILABLE
|
|
|
|
SOLVING FOR THE GROUND STATE'S LAMBDA VECTOR (LEFT EIGENSTATE) USING DIIS
|
|
|
|
ITR CONVERG.
|
|
1 0.033362936
|
|
2 0.006319100
|
|
3 0.002532490
|
|
4 0.000845062
|
|
5 0.000362419
|
|
6 0.000180170
|
|
7 0.000064629
|
|
8 0.000012593
|
|
9 0.000004621
|
|
10 0.000002404
|
|
11 0.000000702
|
|
12 0.000000236
|
|
13 0.000000095
|
|
SYMMETRY OF THE GROUND STATE LEFT EIGENSTATE: A
|
|
THE LARGEST LA1 AND LA2 AMPLITUDES FOR THIS ROOT ARE
|
|
LA2= -0.0790181901 FOR I,J -> A,B = 13 13 16 16
|
|
LA2= -0.0797894525 FOR I,J -> A,B = 15 15 17 17
|
|
MEMORY USAGE BY DAVPR: 15356827 NEEDED, 39999902 AVAILABLE
|
|
MEMORY USAGE BY D.M. CALC.: 6890406 NEEDED, 39999902 AVAILABLE
|
|
|
|
|
|
GROUND STATE CCSD PROPERTIES
|
|
----------------------------
|
|
|
|
X-COMPONENT Y-COMPONENT Z-COMPONENT
|
|
----------- ----------- -----------
|
|
---------------------------------------------------------------------
|
|
CCSD DIPOLE MOM. 0.000000000 -0.000000000 -0.841072683
|
|
---------------------------------------------------------------------
|
|
THE LEFT/RIGHT NATURAL ORBITALS HAVE OCCUPATION NUMBERS
|
|
1.9816 1.9785 1.9761 1.9687 1.9684 1.9670 1.9586 1.9612 1.9608 1.9599
|
|
1.9467 1.9544 1.9193 1.9535 1.9165 0.0724 0.0671 0.0230 0.0200 0.0198
|
|
0.0174 0.0399 0.0273 0.0291 0.0102 0.0318 0.0254 0.0238 0.0086 0.0073
|
|
0.0075 0.0082 0.0072 0.0073 0.0120 0.0132 0.0035 0.0184 0.0001 0.0002
|
|
0.0014 0.0006 0.0067 0.0064 0.0028 0.0070 0.0049 0.0051 0.0031 0.0080
|
|
0.0031 0.0055 0.0034 0.0045 0.0062 0.0002 0.0002 0.0057 0.0010 0.0024
|
|
0.0018 0.0100 0.0032 0.0005 0.0024 0.0003 0.0029 0.0009 0.0011 0.0011
|
|
0.0016 0.0007 0.0007 0.0002 0.0014 0.0013 0.0021 0.0008 0.0005 0.0006
|
|
0.0001 0.0001 0.0033 0.0016 0.0007 0.0006 0.0010 0.0012 0.0001 0.0009
|
|
0.0004 0.0011 0.0004 0.0020 0.0012 0.0004 0.0002 0.0003
|
|
THERE ARE 12.00 UNCORRELATED E- IN FILLED ORBITALS
|
|
THERE ARE 29.37 REAL E- IN PRINCIPAL NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
THERE ARE 0.63 REAL E- IN SECONDARY NATURAL ORBITALS ( 0.0 IMAG. E-)
|
|
SAVING DENSITY MATRIX FOR STATE IROOT= 1 0 FOR PROPERTIES.
|
|
|
|
RIGHT EOM-CC NATURAL ORBITALS
|
|
-----------------------------
|
|
NOTE: LEFT NATURAL ORBITALS ARE NOT IDENTICAL TO THE RIGHT,
|
|
BUT ARE NOT PRINTED OUT.
|
|
|
|
1 2 3 4 5
|
|
2.0000 2.0000 2.0000 2.0000 2.0000
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000299 1.001923 0.000418 0.000000
|
|
2 C 1 S 0.000000 0.000323 0.003922 0.000037 0.000000
|
|
3 C 1 S 0.000000 0.003421 -0.002683 0.001935 0.000000
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000034 0.000000 0.000000 0.000000 0.000021
|
|
6 C 1 Z 0.000000 -0.000003 -0.000547 -0.000084 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.001473 0.000000 0.000000 0.000000 -0.001016
|
|
9 C 1 Z 0.000000 -0.001981 -0.000766 -0.002514 0.000000
|
|
10 C 1 XX 0.000000 0.000289 -0.000906 -0.000211 0.000000
|
|
11 C 1 YY 0.000000 -0.000724 0.000692 0.000112 0.000000
|
|
12 C 1 ZZ 0.000000 0.000435 0.000214 0.000099 0.000000
|
|
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
15 C 1 YZ 0.000586 0.000000 0.000000 0.000000 -0.000191
|
|
16 C 2 S 0.000000 0.000079 0.000124 0.017140 0.000000
|
|
17 C 2 S 0.000000 0.000117 0.000487 -0.000145 0.000000
|
|
18 C 2 S 0.000000 -0.003411 -0.006645 0.000311 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.000170 0.000000 0.000000 0.000000 -0.000176
|
|
21 C 2 Z 0.000000 -0.000107 -0.000005 0.000011 0.000000
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.001156 0.000000 0.000000 0.000000 0.003539
|
|
24 C 2 Z 0.000000 -0.002736 -0.003805 -0.001095 0.000000
|
|
25 C 2 XX 0.000000 -0.000042 0.000171 0.000578 0.000000
|
|
26 C 2 YY 0.000000 0.000219 -0.000151 -0.000245 0.000000
|
|
27 C 2 ZZ 0.000000 -0.000177 -0.000020 -0.000332 0.000000
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.000210 0.000000 0.000000 0.000000 -0.000062
|
|
31 C 3 S 0.000116 0.000082 -0.000378 0.708387 0.708552
|
|
32 C 3 S 0.000104 0.000044 -0.000075 0.002884 0.002941
|
|
33 C 3 S 0.000972 0.004021 0.004452 -0.002328 -0.005381
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.000011 0.000029 -0.000041 -0.000030 0.000082
|
|
36 C 3 Z -0.000057 -0.000010 0.000123 0.000354 0.000351
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.000567 -0.001599 -0.003196 -0.000217 0.001381
|
|
39 C 3 Z 0.001719 0.001375 0.000834 0.000999 0.002400
|
|
40 C 3 XX 0.000139 0.000080 -0.000207 -0.000677 -0.000502
|
|
41 C 3 YY 0.000287 0.000395 -0.000006 0.000354 0.000150
|
|
42 C 3 ZZ -0.000426 -0.000475 0.000213 0.000323 0.000352
|
|
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
45 C 3 YZ -0.000031 -0.000149 -0.000051 0.000001 -0.000001
|
|
46 C 4 S -0.000116 0.000082 -0.000378 0.708387 -0.708552
|
|
47 C 4 S -0.000104 0.000044 -0.000075 0.002884 -0.002941
|
|
48 C 4 S -0.000972 0.004021 0.004452 -0.002328 0.005381
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000011 -0.000029 0.000041 0.000030 0.000082
|
|
51 C 4 Z 0.000057 -0.000010 0.000123 0.000354 -0.000351
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.000567 0.001599 0.003196 0.000217 0.001381
|
|
54 C 4 Z -0.001719 0.001375 0.000834 0.000999 -0.002400
|
|
55 C 4 XX -0.000139 0.000080 -0.000207 -0.000677 0.000502
|
|
56 C 4 YY -0.000287 0.000395 -0.000006 0.000354 -0.000150
|
|
57 C 4 ZZ 0.000426 -0.000475 0.000213 0.000323 -0.000352
|
|
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
60 C 4 YZ -0.000031 0.000149 0.000051 -0.000001 -0.000001
|
|
61 N 5 S 0.708401 0.708491 0.000075 0.000130 -0.000053
|
|
62 N 5 S 0.002200 0.002343 0.000667 0.000601 0.000288
|
|
63 N 5 S -0.006042 -0.007230 -0.003287 -0.003040 -0.001028
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.001369 -0.001264 -0.000126 0.000027 0.000057
|
|
66 N 5 Z -0.000821 -0.000844 0.000046 -0.000098 -0.000133
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.001313 0.001964 0.001862 0.000823 -0.000446
|
|
69 N 5 Z 0.000744 0.001583 0.000454 0.001187 0.001497
|
|
70 N 5 XX -0.000185 -0.000243 0.000365 0.000262 0.000241
|
|
71 N 5 YY 0.000143 -0.000008 -0.000168 -0.000061 -0.000020
|
|
72 N 5 ZZ 0.000042 0.000251 -0.000197 -0.000201 -0.000221
|
|
73 N 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
74 N 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
75 N 5 YZ -0.000026 -0.000187 0.000122 0.000047 0.000024
|
|
76 N 6 S -0.708401 0.708491 0.000075 0.000130 0.000053
|
|
77 N 6 S -0.002200 0.002343 0.000667 0.000601 -0.000288
|
|
78 N 6 S 0.006042 -0.007230 -0.003287 -0.003040 0.001028
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y -0.001369 0.001264 0.000126 -0.000027 0.000057
|
|
81 N 6 Z 0.000821 -0.000844 0.000046 -0.000098 0.000133
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.001313 -0.001964 -0.001862 -0.000823 -0.000446
|
|
84 N 6 Z -0.000744 0.001583 0.000454 0.001187 -0.001497
|
|
85 N 6 XX 0.000185 -0.000243 0.000365 0.000262 -0.000241
|
|
86 N 6 YY -0.000143 -0.000008 -0.000168 -0.000061 0.000020
|
|
87 N 6 ZZ -0.000042 0.000251 -0.000197 -0.000201 0.000221
|
|
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
90 N 6 YZ -0.000026 0.000187 -0.000122 -0.000047 0.000024
|
|
91 H 7 S 0.000000 -0.000237 -0.000358 0.000241 0.000000
|
|
92 H 7 S 0.000000 0.000399 0.001188 0.000785 0.000000
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.000272 0.000000 0.000000 0.000000 0.000055
|
|
95 H 7 Z 0.000000 0.000178 0.000398 0.000085 0.000000
|
|
96 H 8 S 0.000000 -0.000107 -0.000096 0.000041 0.000000
|
|
97 H 8 S 0.000000 -0.000779 -0.001047 -0.000214 0.000000
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000117 0.000000 0.000000 0.000000 -0.000061
|
|
100 H 8 Z 0.000000 0.000084 0.000065 0.000266 0.000000
|
|
101 H 9 S 0.000017 -0.000181 0.000160 -0.000357 -0.000178
|
|
102 H 9 S 0.000389 0.000401 0.000855 0.000944 0.000755
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.000024 0.000082 0.000117 0.000313 0.000217
|
|
105 H 9 Z -0.000175 -0.000167 0.000012 -0.000268 -0.000290
|
|
106 H 10 S -0.000017 -0.000181 0.000160 -0.000357 0.000178
|
|
107 H 10 S -0.000389 0.000401 0.000855 0.000944 -0.000755
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.000024 -0.000082 -0.000117 -0.000313 0.000217
|
|
110 H 10 Z 0.000175 -0.000167 0.000012 -0.000268 0.000290
|
|
|
|
6 7 8 9 10
|
|
2.0000 1.9816 1.9785 1.9761 1.9687
|
|
A A A A A
|
|
1 C 1 S 0.000175 -0.012989 -0.000000 0.009885 0.000000
|
|
2 C 1 S 0.000040 0.194065 0.000000 -0.168430 -0.000000
|
|
3 C 1 S 0.000638 0.066948 0.000000 -0.096179 -0.000000
|
|
4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
|
|
5 C 1 Y 0.000000 0.000000 -0.139478 -0.000000 0.145694
|
|
6 C 1 Z 0.000002 -0.044828 0.000000 -0.033266 -0.000000
|
|
7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 -0.042261 -0.000000 0.035326
|
|
9 C 1 Z -0.000417 0.002203 -0.000000 0.015911 0.000000
|
|
10 C 1 XX -0.000098 -0.011548 -0.000000 0.006915 0.000000
|
|
11 C 1 YY 0.000028 0.016450 0.000000 -0.016734 0.000000
|
|
12 C 1 ZZ 0.000071 -0.004903 -0.000000 0.009819 -0.000000
|
|
13 C 1 XY 0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
15 C 1 YZ 0.000000 -0.000000 0.021469 0.000000 -0.010825
|
|
16 C 2 S 1.002124 -0.009030 0.000000 -0.019886 0.000000
|
|
17 C 2 S 0.004792 0.123265 -0.000000 0.285704 -0.000000
|
|
18 C 2 S -0.010642 0.106109 -0.000000 0.146293 -0.000000
|
|
19 C 2 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 -0.061709 0.000000 -0.172635
|
|
21 C 2 Z 0.000031 0.048223 -0.000000 0.016918 -0.000000
|
|
22 C 2 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
23 C 2 Y 0.000000 0.000000 -0.039491 -0.000000 -0.020604
|
|
24 C 2 Z -0.002513 0.033370 0.000000 0.011013 -0.000000
|
|
25 C 2 XX -0.000591 -0.006473 0.000000 -0.010146 -0.000000
|
|
26 C 2 YY 0.000087 0.005984 -0.000000 0.012507 0.000000
|
|
27 C 2 ZZ 0.000504 0.000489 0.000000 -0.002361 -0.000000
|
|
28 C 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
30 C 2 YZ 0.000000 0.000000 -0.010733 0.000000 -0.013793
|
|
31 C 3 S -0.012648 -0.009237 0.011110 -0.008240 0.006956
|
|
32 C 3 S -0.000354 0.152406 -0.146319 0.153201 -0.235635
|
|
33 C 3 S 0.003441 0.043903 -0.066412 0.088672 -0.163895
|
|
34 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000041 -0.030912 -0.030247 -0.071369 -0.047163
|
|
36 C 3 Z 0.000073 0.040241 -0.058865 -0.081148 0.092275
|
|
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
38 C 3 Y -0.001821 0.009192 0.000113 -0.031311 0.005430
|
|
39 C 3 Z -0.000071 -0.003786 -0.023526 -0.031004 0.047238
|
|
40 C 3 XX 0.000327 -0.007725 0.007724 -0.005924 0.003078
|
|
41 C 3 YY -0.000291 -0.003727 0.010155 0.013140 -0.006005
|
|
42 C 3 ZZ -0.000036 0.011452 -0.017879 -0.007215 0.002927
|
|
43 C 3 XY 0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
44 C 3 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
45 C 3 YZ -0.000035 0.002383 -0.002975 0.007638 -0.000008
|
|
46 C 4 S -0.012648 -0.009237 -0.011110 -0.008240 -0.006956
|
|
47 C 4 S -0.000354 0.152406 0.146319 0.153201 0.235635
|
|
48 C 4 S 0.003441 0.043903 0.066412 0.088672 0.163895
|
|
49 C 4 X 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000041 0.030912 -0.030247 0.071369 -0.047163
|
|
51 C 4 Z 0.000073 0.040241 0.058865 -0.081148 -0.092275
|
|
52 C 4 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
53 C 4 Y 0.001821 -0.009192 0.000113 0.031311 0.005430
|
|
54 C 4 Z -0.000071 -0.003786 0.023526 -0.031004 -0.047238
|
|
55 C 4 XX 0.000327 -0.007725 -0.007724 -0.005924 -0.003078
|
|
56 C 4 YY -0.000291 -0.003727 -0.010155 0.013140 0.006005
|
|
57 C 4 ZZ -0.000036 0.011452 0.017879 -0.007215 -0.002927
|
|
58 C 4 XY 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
59 C 4 XZ 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
60 C 4 YZ 0.000035 -0.002383 -0.002975 -0.007638 -0.000008
|
|
61 N 5 S 0.000070 -0.009604 0.007047 0.001282 0.000751
|
|
62 N 5 S 0.000116 0.230916 -0.284500 -0.122719 0.137433
|
|
63 N 5 S -0.000961 0.215742 -0.238435 -0.105632 0.135831
|
|
64 N 5 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
65 N 5 Y -0.000010 -0.041477 -0.037895 0.002517 0.006509
|
|
66 N 5 Z -0.000002 -0.014113 0.008146 -0.080384 0.122169
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 -0.000000
|
|
68 N 5 Y 0.000400 -0.006087 -0.055448 -0.015052 0.033424
|
|
69 N 5 Z 0.000168 0.001438 -0.015686 -0.047128 0.069076
|
|
70 N 5 XX -0.000042 -0.007305 0.003993 -0.000051 0.003059
|
|
71 N 5 YY 0.000006 0.003452 0.004578 -0.005406 0.004135
|
|
72 N 5 ZZ 0.000036 0.003853 -0.008571 0.005457 -0.007194
|
|
73 N 5 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
74 N 5 XZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
75 N 5 YZ 0.000036 -0.003335 0.005553 0.008734 -0.006283
|
|
76 N 6 S 0.000070 -0.009604 -0.007047 0.001282 -0.000751
|
|
77 N 6 S 0.000116 0.230916 0.284500 -0.122719 -0.137433
|
|
78 N 6 S -0.000961 0.215742 0.238435 -0.105632 -0.135831
|
|
79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
80 N 6 Y 0.000010 0.041477 -0.037895 -0.002517 0.006509
|
|
81 N 6 Z -0.000002 -0.014113 -0.008146 -0.080384 -0.122169
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82 N 6 X 0.000000 0.000000 0.000000 0.000000 -0.000000
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83 N 6 Y -0.000400 0.006087 -0.055448 0.015052 0.033424
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84 N 6 Z 0.000168 0.001438 0.015686 -0.047128 -0.069076
|
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85 N 6 XX -0.000042 -0.007305 -0.003993 -0.000051 -0.003059
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86 N 6 YY 0.000006 0.003452 -0.004578 -0.005406 -0.004135
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87 N 6 ZZ 0.000036 0.003853 0.008571 0.005457 0.007194
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88 N 6 XY 0.000000 0.000000 0.000000 0.000000 -0.000000
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89 N 6 XZ 0.000000 -0.000000 0.000000 -0.000000 0.000000
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90 N 6 YZ -0.000036 0.003335 0.005553 -0.008734 -0.006283
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91 H 7 S -0.000023 0.061471 0.000000 -0.100811 -0.000000
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92 H 7 S 0.000083 0.006619 0.000000 -0.026344 -0.000000
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93 H 7 X 0.000000 0.000000 0.000000 0.000000 -0.000000
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94 H 7 Y 0.000000 0.000000 -0.003529 -0.000000 0.001785
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95 H 7 Z 0.000042 -0.010132 -0.000000 0.012378 0.000000
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96 H 8 S -0.000614 0.030132 -0.000000 0.142989 -0.000000
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97 H 8 S 0.000619 0.003932 -0.000000 0.028687 -0.000000
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98 H 8 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
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99 H 8 Y 0.000000 0.000000 -0.002227 0.000000 -0.002926
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100 H 8 Z -0.000572 0.004924 -0.000000 0.018122 -0.000000
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101 H 9 S 0.000151 0.042788 -0.067554 0.063050 -0.193031
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102 H 9 S 0.000443 -0.000294 -0.013214 0.012948 -0.045343
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103 H 9 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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104 H 9 Y -0.000116 -0.006496 0.007768 -0.007538 0.016790
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105 H 9 Z 0.000080 0.004187 -0.005728 0.001217 -0.007154
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106 H 10 S 0.000151 0.042788 0.067554 0.063050 0.193031
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107 H 10 S 0.000443 -0.000294 0.013214 0.012948 0.045343
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108 H 10 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
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109 H 10 Y 0.000116 0.006496 0.007768 0.007538 0.016790
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110 H 10 Z 0.000080 0.004187 0.005728 0.001217 0.007154
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|
|
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11 12 13 14 15
|
|
1.9684 1.9670 1.9612 1.9608 1.9599
|
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A A A A A
|
|
1 C 1 S -0.004353 -0.003662 -0.001527 0.000000 -0.006294
|
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2 C 1 S 0.251808 0.026017 -0.102444 0.000000 -0.168088
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3 C 1 S 0.161172 0.054206 -0.066546 0.000000 -0.128359
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4 C 1 X 0.000000 -0.000000 0.000000 -0.000000 -0.000000
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5 C 1 Y 0.000000 -0.000000 -0.000000 -0.076688 0.000000
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6 C 1 Z 0.049389 0.279366 -0.195570 0.000000 0.223000
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7 C 1 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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8 C 1 Y 0.000000 -0.000000 0.000000 0.059243 0.000000
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9 C 1 Z -0.004911 0.068255 -0.085165 0.000000 0.073619
|
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10 C 1 XX -0.006098 0.007057 -0.005040 0.000000 0.002725
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11 C 1 YY -0.004888 0.010366 0.024858 -0.000000 -0.000563
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12 C 1 ZZ 0.010986 -0.017423 -0.019818 0.000000 -0.002161
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13 C 1 XY -0.000000 0.000000 -0.000000 -0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
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15 C 1 YZ -0.000000 0.000000 0.000000 0.031959 0.000000
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16 C 2 S -0.009231 -0.004900 -0.003720 0.000000 -0.001567
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17 C 2 S 0.155295 0.077090 0.087294 -0.000000 0.116214
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18 C 2 S 0.168524 0.083127 0.105736 -0.000000 0.143746
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19 C 2 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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20 C 2 Y -0.000000 0.000000 -0.000000 -0.158470 0.000000
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21 C 2 Z -0.031159 -0.164552 -0.288086 0.000000 0.213875
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22 C 2 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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23 C 2 Y -0.000000 0.000000 -0.000000 0.029414 0.000000
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24 C 2 Z 0.045347 -0.065751 -0.092336 0.000000 0.061222
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25 C 2 XX -0.003194 0.001366 0.002939 -0.000000 0.000667
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26 C 2 YY -0.002714 0.003460 -0.020583 0.000000 -0.008134
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27 C 2 ZZ 0.005908 -0.004826 0.017645 -0.000000 0.007466
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28 C 2 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
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29 C 2 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
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30 C 2 YZ -0.000000 0.000000 -0.000000 -0.023532 -0.000000
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31 C 3 S 0.005040 -0.001377 0.000069 -0.001428 0.001946
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32 C 3 S -0.101360 -0.004730 -0.136755 -0.086816 -0.010174
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33 C 3 S -0.123273 0.037794 -0.110915 -0.091786 0.007107
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34 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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35 C 3 Y -0.153097 0.123297 -0.013458 0.248626 -0.215608
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36 C 3 Z -0.061914 -0.114007 0.065220 -0.127783 0.067441
|
|
37 C 3 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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38 C 3 Y -0.002482 0.039918 0.002171 0.106078 -0.060851
|
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39 C 3 Z -0.027741 -0.015356 0.022873 0.015791 0.075783
|
|
40 C 3 XX 0.002046 0.004472 -0.002817 0.003787 -0.002408
|
|
41 C 3 YY 0.008292 -0.002811 -0.018451 0.010893 0.001818
|
|
42 C 3 ZZ -0.010338 -0.001661 0.021268 -0.014680 0.000590
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43 C 3 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000
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44 C 3 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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|
45 C 3 YZ -0.001360 0.018636 0.012605 0.004951 0.026595
|
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46 C 4 S 0.005040 -0.001377 0.000069 0.001428 0.001946
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|
47 C 4 S -0.101360 -0.004730 -0.136755 0.086816 -0.010174
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48 C 4 S -0.123273 0.037794 -0.110915 0.091786 0.007107
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49 C 4 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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50 C 4 Y 0.153097 -0.123297 0.013458 0.248626 0.215608
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51 C 4 Z -0.061914 -0.114007 0.065220 0.127783 0.067441
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52 C 4 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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53 C 4 Y 0.002482 -0.039918 -0.002171 0.106078 0.060851
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|
54 C 4 Z -0.027741 -0.015356 0.022873 -0.015791 0.075783
|
|
55 C 4 XX 0.002046 0.004472 -0.002817 -0.003787 -0.002408
|
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56 C 4 YY 0.008292 -0.002811 -0.018451 -0.010893 0.001818
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57 C 4 ZZ -0.010338 -0.001661 0.021268 0.014680 0.000590
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58 C 4 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
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59 C 4 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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60 C 4 YZ 0.001360 -0.018636 -0.012605 0.004951 -0.026595
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61 N 5 S -0.001111 0.002034 0.001495 0.004965 0.002315
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62 N 5 S -0.104410 0.006013 0.136082 -0.007675 0.061054
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63 N 5 S -0.115830 0.044092 0.159593 -0.005206 0.087240
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64 N 5 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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65 N 5 Y -0.163019 0.180557 0.037131 0.233966 0.219343
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66 N 5 Z 0.075584 0.128589 0.040869 0.184348 0.003364
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67 N 5 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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68 N 5 Y -0.091646 0.111331 0.048922 0.169193 0.133604
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69 N 5 Z -0.001737 0.082403 0.037492 0.105349 0.059939
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70 N 5 XX -0.003723 0.007561 0.005527 0.009097 0.007362
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71 N 5 YY 0.012909 -0.009982 0.002927 -0.003755 -0.017281
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72 N 5 ZZ -0.009186 0.002421 -0.008454 -0.005342 0.009918
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73 N 5 XY -0.000000 -0.000000 0.000000 0.000000 -0.000000
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74 N 5 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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75 N 5 YZ -0.000097 -0.013013 0.002964 -0.017007 0.003882
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76 N 6 S -0.001111 0.002034 0.001495 -0.004965 0.002315
|
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77 N 6 S -0.104410 0.006013 0.136082 0.007675 0.061054
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78 N 6 S -0.115830 0.044092 0.159593 0.005206 0.087240
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79 N 6 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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80 N 6 Y 0.163019 -0.180557 -0.037131 0.233966 -0.219343
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81 N 6 Z 0.075584 0.128589 0.040869 -0.184348 0.003364
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82 N 6 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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83 N 6 Y 0.091646 -0.111331 -0.048922 0.169193 -0.133604
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84 N 6 Z -0.001737 0.082403 0.037492 -0.105349 0.059939
|
|
85 N 6 XX -0.003723 0.007561 0.005527 -0.009097 0.007362
|
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86 N 6 YY 0.012909 -0.009982 0.002927 0.003755 -0.017281
|
|
87 N 6 ZZ -0.009186 0.002421 -0.008454 0.005342 0.009918
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|
88 N 6 XY 0.000000 0.000000 -0.000000 -0.000000 0.000000
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89 N 6 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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90 N 6 YZ 0.000097 0.013013 -0.002964 -0.017007 -0.003882
|
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91 H 7 S 0.180987 0.200083 -0.223219 0.000000 0.075124
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|
92 H 7 S 0.048959 0.051079 -0.058513 0.000000 0.043944
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93 H 7 X 0.000000 0.000000 -0.000000 -0.000000 0.000000
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94 H 7 Y 0.000000 -0.000000 -0.000000 -0.005665 -0.000000
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95 H 7 Z -0.014981 -0.018677 0.014057 -0.000000 -0.002752
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96 H 8 S 0.124562 0.152923 0.293595 -0.000000 -0.111712
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97 H 8 S 0.054972 0.021972 0.099901 -0.000000 -0.058990
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98 H 8 X -0.000000 -0.000000 0.000000 0.000000 -0.000000
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99 H 8 Y -0.000000 0.000000 -0.000000 -0.006810 -0.000000
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100 H 8 Z 0.011442 0.013461 0.019046 -0.000000 -0.005044
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101 H 9 S -0.129260 0.100139 -0.123827 0.170074 -0.202538
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102 H 9 S -0.043271 0.017719 -0.038806 0.068522 -0.070355
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103 H 9 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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104 H 9 Y 0.010026 -0.010162 0.008675 -0.009680 0.008303
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105 H 9 Z -0.006281 0.002799 -0.001378 0.001615 -0.007416
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106 H 10 S -0.129260 0.100139 -0.123827 -0.170074 -0.202538
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107 H 10 S -0.043271 0.017719 -0.038806 -0.068522 -0.070355
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108 H 10 X 0.000000 0.000000 -0.000000 0.000000 0.000000
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109 H 10 Y -0.010026 0.010162 -0.008675 -0.009680 -0.008303
|
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110 H 10 Z -0.006281 0.002799 -0.001378 -0.001615 -0.007416
|
|
|
|
16 17 18 19 20
|
|
1.9586 1.9544 1.9535 1.9467 1.9193
|
|
A A A A A
|
|
1 C 1 S 0.000000 -0.001183 0.000000 0.000000 0.000000
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|
2 C 1 S 0.000000 0.002845 0.000000 0.000000 -0.000000
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3 C 1 S 0.000000 0.021825 0.000000 0.000000 0.000000
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4 C 1 X -0.000000 -0.000000 0.000000 0.226274 0.000000
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5 C 1 Y 0.278516 -0.000000 -0.272881 0.000000 0.000000
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6 C 1 Z -0.000000 -0.200298 0.000000 0.000000 0.000000
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7 C 1 X -0.000000 -0.000000 0.000000 0.119412 0.000000
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8 C 1 Y 0.072006 0.000000 0.014164 0.000000 0.000000
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9 C 1 Z -0.000000 -0.102959 0.000000 -0.000000 0.000000
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10 C 1 XX -0.000000 -0.004420 0.000000 -0.000000 -0.000000
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11 C 1 YY 0.000000 0.045582 -0.000000 0.000000 0.000000
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12 C 1 ZZ -0.000000 -0.041162 0.000000 -0.000000 -0.000000
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13 C 1 XY -0.000000 0.000000 -0.000000 0.000000 0.037562
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14 C 1 XZ -0.000000 0.000000 -0.000000 -0.021288 -0.000000
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15 C 1 YZ -0.006024 0.000000 0.029352 -0.000000 0.000000
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16 C 2 S -0.000000 0.001461 -0.000000 0.000000 -0.000000
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17 C 2 S -0.000000 0.065040 -0.000000 0.000000 -0.000000
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18 C 2 S -0.000000 0.042829 -0.000000 -0.000000 0.000000
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19 C 2 X 0.000000 -0.000000 0.000000 0.206274 -0.000000
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20 C 2 Y 0.247850 0.000000 0.298851 -0.000000 -0.000000
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21 C 2 Z -0.000000 0.199662 -0.000000 -0.000000 0.000000
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22 C 2 X 0.000000 0.000000 0.000000 0.112514 -0.000000
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23 C 2 Y 0.106174 0.000000 0.222368 -0.000000 -0.000000
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24 C 2 Z -0.000000 0.034921 -0.000000 0.000000 0.000000
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25 C 2 XX 0.000000 0.000743 0.000000 -0.000000 -0.000000
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26 C 2 YY -0.000000 0.024264 -0.000000 -0.000000 -0.000000
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27 C 2 ZZ -0.000000 -0.025007 0.000000 0.000000 0.000000
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28 C 2 XY 0.000000 -0.000000 0.000000 -0.000000 0.023595
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29 C 2 XZ 0.000000 0.000000 0.000000 0.014453 -0.000000
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30 C 2 YZ 0.006359 0.000000 0.017508 0.000000 0.000000
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31 C 3 S -0.000517 -0.003416 -0.000959 0.000000 -0.000000
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32 C 3 S -0.001110 -0.043614 0.020661 0.000000 -0.000000
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33 C 3 S -0.013314 0.014586 -0.018523 -0.000000 -0.000000
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34 C 3 X 0.000000 0.000000 0.000000 0.221964 0.267927
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35 C 3 Y -0.099527 -0.046547 -0.208336 0.000000 0.000000
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36 C 3 Z -0.262066 -0.260993 -0.065372 0.000000 0.000000
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37 C 3 X -0.000000 -0.000000 -0.000000 0.121572 0.184318
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38 C 3 Y -0.017458 -0.019458 -0.061143 -0.000000 0.000000
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39 C 3 Z -0.069825 -0.054946 0.070829 -0.000000 -0.000000
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40 C 3 XX 0.003249 0.001875 0.000251 -0.000000 0.000000
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41 C 3 YY 0.008197 0.020031 -0.007714 0.000000 0.000000
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42 C 3 ZZ -0.011446 -0.021906 0.007463 -0.000000 -0.000000
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43 C 3 XY 0.000000 0.000000 0.000000 -0.014310 -0.001795
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44 C 3 XZ -0.000000 -0.000000 0.000000 0.012198 0.023419
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45 C 3 YZ -0.000058 0.000663 0.034545 -0.000000 0.000000
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46 C 4 S 0.000517 -0.003416 0.000959 -0.000000 -0.000000
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47 C 4 S 0.001110 -0.043614 -0.020661 0.000000 -0.000000
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48 C 4 S 0.013314 0.014586 0.018523 -0.000000 -0.000000
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49 C 4 X 0.000000 0.000000 -0.000000 0.221964 -0.267927
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50 C 4 Y -0.099527 0.046547 -0.208336 -0.000000 -0.000000
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51 C 4 Z 0.262066 -0.260993 0.065372 0.000000 0.000000
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52 C 4 X 0.000000 -0.000000 0.000000 0.121572 -0.184318
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53 C 4 Y -0.017458 0.019458 -0.061143 0.000000 -0.000000
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54 C 4 Z 0.069825 -0.054946 -0.070829 -0.000000 -0.000000
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55 C 4 XX -0.003249 0.001875 -0.000251 -0.000000 0.000000
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56 C 4 YY -0.008197 0.020031 0.007714 0.000000 -0.000000
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57 C 4 ZZ 0.011446 -0.021906 -0.007463 0.000000 -0.000000
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58 C 4 XY 0.000000 -0.000000 0.000000 0.014310 -0.001795
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59 C 4 XZ 0.000000 -0.000000 0.000000 0.012198 -0.023419
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60 C 4 YZ -0.000058 -0.000663 0.034545 0.000000 0.000000
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61 N 5 S -0.000063 0.001526 0.003034 0.000000 0.000000
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62 N 5 S -0.010359 0.037904 0.016299 0.000000 -0.000000
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63 N 5 S -0.004105 0.071294 0.017409 -0.000000 0.000000
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64 N 5 X -0.000000 -0.000000 0.000000 0.242081 0.324935
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65 N 5 Y -0.135676 0.014191 0.306846 -0.000000 -0.000000
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66 N 5 Z 0.257370 0.303946 0.035196 0.000000 -0.000000
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67 N 5 X -0.000000 0.000000 0.000000 0.139322 0.227328
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68 N 5 Y -0.053003 0.063620 0.230282 0.000000 0.000000
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69 N 5 Z 0.107246 0.182404 0.061111 -0.000000 -0.000000
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70 N 5 XX 0.000280 0.007623 0.010397 -0.000000 -0.000000
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71 N 5 YY 0.012134 0.010618 -0.011859 0.000000 0.000000
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72 N 5 ZZ -0.012414 -0.018240 0.001462 -0.000000 0.000000
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73 N 5 XY -0.000000 -0.000000 -0.000000 -0.016401 -0.011341
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74 N 5 XZ -0.000000 -0.000000 -0.000000 -0.010096 -0.017573
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75 N 5 YZ -0.008574 -0.006304 0.006100 -0.000000 0.000000
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76 N 6 S 0.000063 0.001526 -0.003034 0.000000 -0.000000
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77 N 6 S 0.010359 0.037904 -0.016299 0.000000 0.000000
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78 N 6 S 0.004105 0.071294 -0.017409 0.000000 0.000000
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79 N 6 X -0.000000 -0.000000 0.000000 0.242081 -0.324935
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80 N 6 Y -0.135676 -0.014191 0.306846 0.000000 -0.000000
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81 N 6 Z -0.257370 0.303946 -0.035196 0.000000 0.000000
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82 N 6 X -0.000000 0.000000 -0.000000 0.139322 -0.227328
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83 N 6 Y -0.053003 -0.063620 0.230282 -0.000000 0.000000
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84 N 6 Z -0.107246 0.182404 -0.061111 -0.000000 -0.000000
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85 N 6 XX -0.000280 0.007623 -0.010397 -0.000000 -0.000000
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86 N 6 YY -0.012134 0.010618 0.011859 0.000000 0.000000
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87 N 6 ZZ 0.012414 -0.018240 -0.001462 -0.000000 -0.000000
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88 N 6 XY -0.000000 0.000000 -0.000000 0.016401 -0.011341
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89 N 6 XZ 0.000000 -0.000000 0.000000 -0.010096 0.017573
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90 N 6 YZ -0.008574 0.006304 0.006100 0.000000 0.000000
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91 H 7 S -0.000000 -0.226445 0.000000 0.000000 -0.000000
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92 H 7 S -0.000000 -0.095735 0.000000 0.000000 -0.000000
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93 H 7 X -0.000000 0.000000 -0.000000 0.006843 0.000000
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94 H 7 Y 0.002651 -0.000000 -0.008120 0.000000 -0.000000
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95 H 7 Z 0.000000 0.007659 -0.000000 0.000000 0.000000
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96 H 8 S 0.000000 -0.174439 0.000000 -0.000000 0.000000
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97 H 8 S 0.000000 -0.124050 0.000000 0.000000 0.000000
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98 H 8 X 0.000000 -0.000000 -0.000000 0.006455 -0.000000
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99 H 8 Y 0.004212 0.000000 0.007419 0.000000 0.000000
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100 H 8 Z 0.000000 -0.003682 -0.000000 0.000000 0.000000
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101 H 9 S 0.027612 0.049986 -0.171740 0.000000 -0.000000
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102 H 9 S 0.005459 0.039443 -0.085757 -0.000000 -0.000000
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21 22 23 24 25
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1.9165 0.0724 0.0671 0.0399 0.0318
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35 C 3 Y -0.000000 -0.000000 0.000000 -0.000000 0.030809
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36 C 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.174686
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37 C 3 X 0.112822 0.217856 -0.099694 -0.194850 -0.000000
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38 C 3 Y -0.000000 -0.000000 0.000000 0.000000 0.083703
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39 C 3 Z 0.000000 -0.000000 -0.000000 0.000000 -0.110262
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40 C 3 XX -0.000000 0.000000 0.000000 -0.000000 -0.010483
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41 C 3 YY 0.000000 -0.000000 0.000000 0.000000 0.001246
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42 C 3 ZZ 0.000000 0.000000 -0.000000 -0.000000 0.009238
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43 C 3 XY -0.017288 -0.012437 -0.024252 -0.015729 0.000000
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44 C 3 XZ -0.021456 -0.018295 -0.040828 -0.011551 0.000000
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50 C 4 Y -0.000000 0.000000 -0.000000 -0.000000 -0.030809
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51 C 4 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.174686
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54 C 4 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.110262
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55 C 4 XX -0.000000 0.000000 0.000000 -0.000000 -0.010483
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56 C 4 YY 0.000000 -0.000000 0.000000 0.000000 0.001246
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57 C 4 ZZ -0.000000 0.000000 -0.000000 0.000000 0.009238
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58 C 4 XY 0.017288 -0.012437 0.024252 0.015729 -0.000000
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59 C 4 XZ -0.021456 0.018295 -0.040828 -0.011551 -0.000000
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64 N 5 X -0.177970 -0.412022 -0.307990 0.395200 0.000000
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65 N 5 Y -0.000000 -0.000000 0.000000 -0.000000 0.476604
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66 N 5 Z -0.000000 -0.000000 0.000000 0.000000 -0.297601
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67 N 5 X -0.123188 -0.149085 -0.114495 0.114634 0.000000
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68 N 5 Y 0.000000 0.000000 0.000000 0.000000 0.095656
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70 N 5 XX 0.000000 -0.000000 0.000000 -0.000000 -0.001455
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71 N 5 YY -0.000000 -0.000000 -0.000000 0.000000 0.056626
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73 N 5 XY 0.017369 0.009216 -0.030814 0.017718 0.000000
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84 N 6 Z 0.000000 0.000000 -0.000000 -0.000000 -0.169711
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91 H 7 S -0.000000 -0.000000 -0.000000 -0.000000 -0.038624
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93 H 7 X -0.009765 -0.000000 0.021976 -0.017543 -0.000000
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94 H 7 Y 0.000000 -0.000000 -0.000000 0.000000 0.000000
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95 H 7 Z -0.000000 0.000000 0.000000 0.000000 0.008098
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96 H 8 S 0.000000 -0.000000 0.000000 0.000000 -0.093138
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97 H 8 S -0.000000 -0.000000 0.000000 0.000000 0.012050
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98 H 8 X 0.012543 0.000000 0.013611 0.021088 0.000000
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99 H 8 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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100 H 8 Z 0.000000 -0.000000 0.000000 0.000000 -0.007727
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101 H 9 S -0.000000 -0.000000 -0.000000 -0.000000 -0.015960
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102 H 9 S -0.000000 0.000000 -0.000000 -0.000000 -0.014659
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103 H 9 X 0.006254 0.016745 -0.005894 -0.021393 -0.000000
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104 H 9 Y 0.000000 0.000000 0.000000 0.000000 -0.002911
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105 H 9 Z -0.000000 0.000000 -0.000000 -0.000000 -0.008958
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106 H 10 S -0.000000 -0.000000 -0.000000 -0.000000 -0.015960
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107 H 10 S -0.000000 0.000000 -0.000000 0.000000 -0.014659
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108 H 10 X 0.006254 -0.016745 -0.005894 -0.021393 0.000000
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109 H 10 Y -0.000000 -0.000000 -0.000000 -0.000000 0.002911
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110 H 10 Z -0.000000 -0.000000 -0.000000 -0.000000 -0.008958
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|
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26 27 28 29 30
|
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0.0291 0.0273 0.0254 0.0238 0.0230
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A A A A A
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1 C 1 S -0.000000 0.062695 -0.000000 0.033615 0.107493
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2 C 1 S 0.000000 0.263656 -0.000000 0.108930 0.387825
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3 C 1 S -0.000000 0.099994 0.000000 0.008323 0.138780
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4 C 1 X -0.000000 -0.000000 0.000000 -0.000000 -0.000000
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5 C 1 Y 0.079066 0.000000 0.669782 -0.000000 -0.000000
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6 C 1 Z -0.000000 -0.141583 0.000000 0.146083 0.137785
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7 C 1 X 0.000000 -0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.086694 -0.000000 0.209104 -0.000000 -0.000000
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9 C 1 Z 0.000000 0.012885 -0.000000 0.036537 0.019985
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10 C 1 XX 0.000000 0.005342 -0.000000 0.003352 0.019605
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11 C 1 YY -0.000000 -0.006895 0.000000 0.050764 0.058072
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12 C 1 ZZ 0.000000 0.001553 -0.000000 -0.054115 -0.077677
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13 C 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ -0.035093 0.000000 0.066019 -0.000000 -0.000000
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16 C 2 S -0.000000 -0.033532 0.000000 0.187949 -0.008552
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17 C 2 S -0.000000 -0.110881 0.000000 0.756493 -0.050629
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18 C 2 S -0.000000 0.004132 0.000000 0.748385 -0.095317
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19 C 2 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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20 C 2 Y 0.463794 -0.000000 0.209854 0.000000 0.000000
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21 C 2 Z 0.000000 0.215170 -0.000000 0.157972 -0.316579
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22 C 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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23 C 2 Y 0.282374 0.000000 0.140268 -0.000000 0.000000
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24 C 2 Z 0.000000 0.122257 0.000000 0.215399 -0.136892
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25 C 2 XX -0.000000 -0.000108 0.000000 0.061289 0.030447
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26 C 2 YY -0.000000 -0.117877 0.000000 -0.062361 0.042112
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27 C 2 ZZ 0.000000 0.117984 -0.000000 0.001072 -0.072559
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28 C 2 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 -0.000000
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30 C 2 YZ -0.086911 -0.000000 -0.018350 0.000000 0.000000
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31 C 3 S -0.091540 0.022691 0.048362 -0.080392 0.123104
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32 C 3 S -0.407600 0.108397 0.177596 -0.327693 0.459921
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33 C 3 S -0.395798 0.023232 -0.003596 -0.323014 0.317839
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34 C 3 X 0.000000 0.000000 0.000000 0.000000 -0.000000
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35 C 3 Y 0.230605 0.025271 0.213887 0.333274 0.173817
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36 C 3 Z -0.220876 0.413191 0.224281 0.275366 -0.010101
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37 C 3 X -0.000000 -0.000000 -0.000000 0.000000 0.000000
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38 C 3 Y 0.135630 0.007982 0.093195 0.185049 -0.023595
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39 C 3 Z -0.015079 0.073697 0.095640 0.087868 0.071373
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40 C 3 XX -0.030645 0.003276 0.001510 0.001087 0.029794
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41 C 3 YY -0.032055 0.066073 -0.003081 0.017201 -0.055370
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42 C 3 ZZ 0.062700 -0.069349 0.001571 -0.018287 0.025576
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43 C 3 XY 0.000000 0.000000 0.000000 -0.000000 -0.000000
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44 C 3 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
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45 C 3 YZ 0.048332 -0.030064 0.069258 0.051700 0.057744
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46 C 4 S 0.091540 0.022691 -0.048362 -0.080392 0.123104
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47 C 4 S 0.407600 0.108397 -0.177596 -0.327693 0.459921
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48 C 4 S 0.395798 0.023232 0.003596 -0.323014 0.317839
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49 C 4 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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50 C 4 Y 0.230605 -0.025271 0.213887 -0.333274 -0.173817
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51 C 4 Z 0.220876 0.413191 -0.224281 0.275366 -0.010101
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52 C 4 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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53 C 4 Y 0.135630 -0.007982 0.093195 -0.185049 0.023595
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54 C 4 Z 0.015079 0.073697 -0.095640 0.087868 0.071373
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55 C 4 XX 0.030645 0.003276 -0.001510 0.001087 0.029794
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56 C 4 YY 0.032055 0.066073 0.003081 0.017201 -0.055370
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57 C 4 ZZ -0.062700 -0.069349 -0.001571 -0.018287 0.025576
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58 C 4 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
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59 C 4 XZ -0.000000 -0.000000 0.000000 -0.000000 0.000000
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60 C 4 YZ 0.048332 0.030064 0.069258 -0.051700 -0.057744
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61 N 5 S 0.026181 -0.064970 -0.114329 -0.025444 -0.072905
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62 N 5 S 0.140461 -0.280789 -0.427516 -0.067312 -0.262927
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63 N 5 S 0.093623 -0.159890 -0.221987 0.048524 -0.139263
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64 N 5 X -0.000000 -0.000000 0.000000 -0.000000 0.000000
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65 N 5 Y -0.089526 0.277548 0.147676 -0.202208 -0.026981
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66 N 5 Z -0.451999 0.362781 -0.074869 -0.102946 0.056487
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67 N 5 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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68 N 5 Y 0.072546 -0.035098 0.131160 0.055718 0.088653
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69 N 5 Z -0.090808 -0.002736 0.038417 0.054793 0.109762
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70 N 5 XX 0.005605 -0.021359 -0.034326 -0.006474 0.004907
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71 N 5 YY 0.034894 -0.001231 -0.009622 -0.012715 -0.029349
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72 N 5 ZZ -0.040499 0.022590 0.043948 0.019189 0.024442
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73 N 5 XY -0.000000 -0.000000 -0.000000 0.000000 -0.000000
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75 N 5 YZ -0.020528 -0.007288 -0.090565 -0.049310 -0.046836
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76 N 6 S -0.026181 -0.064970 0.114329 -0.025444 -0.072905
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77 N 6 S -0.140461 -0.280789 0.427516 -0.067312 -0.262927
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78 N 6 S -0.093623 -0.159890 0.221987 0.048524 -0.139263
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80 N 6 Y -0.089526 -0.277548 0.147676 0.202208 0.026981
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81 N 6 Z 0.451999 0.362781 0.074869 -0.102946 0.056487
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82 N 6 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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83 N 6 Y 0.072546 0.035098 0.131160 -0.055718 -0.088653
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84 N 6 Z 0.090808 -0.002736 -0.038417 0.054793 0.109762
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85 N 6 XX -0.005605 -0.021359 0.034326 -0.006474 0.004907
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86 N 6 YY -0.034894 -0.001231 0.009622 -0.012715 -0.029349
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87 N 6 ZZ 0.040499 0.022590 -0.043948 0.019189 0.024442
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88 N 6 XY 0.000000 0.000000 -0.000000 0.000000 0.000000
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89 N 6 XZ -0.000000 -0.000000 0.000000 0.000000 -0.000000
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90 N 6 YZ -0.020528 0.007288 -0.090565 0.049310 0.046836
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91 H 7 S -0.000000 -0.131599 -0.000000 -0.182821 -0.384383
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92 H 7 S -0.000000 -0.029525 -0.000000 -0.057807 -0.103064
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93 H 7 X -0.000000 0.000000 0.000000 0.000000 0.000000
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94 H 7 Y 0.006741 0.000000 0.042610 -0.000000 -0.000000
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95 H 7 Z 0.000000 0.015516 -0.000000 -0.007931 -0.001441
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96 H 8 S 0.000000 0.319911 -0.000000 -0.335863 -0.203412
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97 H 8 S 0.000000 0.137809 -0.000000 -0.094360 -0.106221
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98 H 8 X 0.000000 -0.000000 -0.000000 -0.000000 0.000000
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99 H 8 Y 0.023875 -0.000000 0.012708 0.000000 -0.000000
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100 H 8 Z 0.000000 -0.005228 0.000000 -0.006312 0.014135
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101 H 9 S 0.010893 0.088832 -0.218871 0.108814 -0.438780
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102 H 9 S -0.017410 0.010120 -0.071542 -0.000685 -0.107026
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103 H 9 X -0.000000 0.000000 0.000000 0.000000 -0.000000
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104 H 9 Y -0.009993 0.013540 0.007901 -0.003136 0.002246
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105 H 9 Z -0.003340 0.018553 0.015820 0.027609 0.006578
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106 H 10 S -0.010893 0.088832 0.218871 0.108814 -0.438780
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107 H 10 S 0.017410 0.010120 0.071542 -0.000685 -0.107026
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108 H 10 X -0.000000 0.000000 0.000000 0.000000 -0.000000
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109 H 10 Y -0.009993 -0.013540 0.007901 0.003136 -0.002246
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110 H 10 Z 0.003340 0.018553 -0.015820 0.027609 0.006578
|
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|
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31 32 33 34 35
|
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0.0200 0.0198 0.0184 0.0174 0.0132
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A A A A A
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4 C 1 X -0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y -0.357352 0.000000 -0.417995 -0.000000 0.279215
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6 C 1 Z 0.000000 0.706284 0.000000 -0.009957 0.000000
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7 C 1 X 0.000000 0.000000 -0.000000 0.000000 -0.000000
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8 C 1 Y -0.105340 0.000000 -0.109221 0.000000 -0.284223
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9 C 1 Z -0.000000 -0.079923 -0.000000 0.043572 0.000000
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10 C 1 XX 0.000000 0.026049 -0.000000 0.003244 0.000000
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11 C 1 YY -0.000000 -0.000301 -0.000000 0.034186 -0.000000
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12 C 1 ZZ -0.000000 -0.025748 0.000000 -0.037430 0.000000
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70 N 5 XX 0.028027 0.018658 -0.008796 0.011198 -0.029794
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85 N 6 XX -0.028027 0.018658 0.008796 0.011198 0.029794
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86 N 6 YY 0.004763 -0.047915 0.035387 0.014417 -0.016638
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36 37 38 39 40
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0.0120 0.0102 0.0100 0.0086 0.0082
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A A A A A
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4 C 1 X -0.000000 0.000000 0.000000 -0.000000 -0.184981
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7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000 0.201894
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18 C 2 S 0.218270 0.000000 0.136701 0.542637 -0.000000
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19 C 2 X 0.000000 0.000000 -0.000000 0.000000 0.344510
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20 C 2 Y -0.000000 -0.157221 0.000000 -0.000000 0.000000
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21 C 2 Z -0.027821 -0.000000 -0.140771 0.211789 -0.000000
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22 C 2 X -0.000000 -0.000000 0.000000 -0.000000 -0.414163
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23 C 2 Y 0.000000 0.303464 -0.000000 0.000000 -0.000000
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25 C 2 XX 0.045492 0.000000 0.055040 0.342676 -0.000000
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26 C 2 YY -0.074469 -0.000000 -0.166028 -0.039132 0.000000
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27 C 2 ZZ 0.028978 0.000000 0.110988 -0.303545 -0.000000
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28 C 2 XY 0.000000 -0.000000 -0.000000 0.000000 0.000000
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29 C 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.456498
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31 C 3 S 0.005747 0.014500 -0.065736 -0.160891 0.000000
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32 C 3 S 0.000111 0.023230 -0.172287 -0.390207 0.000000
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33 C 3 S -0.257437 0.077346 0.120127 0.391853 0.000000
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34 C 3 X 0.000000 0.000000 -0.000000 0.000000 0.148369
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35 C 3 Y 0.409815 0.047765 0.176465 0.029255 0.000000
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36 C 3 Z -0.106816 0.168628 -0.228601 0.176487 -0.000000
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37 C 3 X 0.000000 0.000000 0.000000 -0.000000 -0.146836
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38 C 3 Y -0.026023 -0.129018 -0.149110 -0.007974 -0.000000
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39 C 3 Z -0.080593 -0.141596 0.096179 -0.045765 0.000000
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40 C 3 XX 0.005206 0.012242 0.061316 0.207712 -0.000000
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41 C 3 YY 0.031005 -0.175741 0.053297 -0.241933 0.000000
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42 C 3 ZZ -0.036211 0.163498 -0.114613 0.034221 -0.000000
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43 C 3 XY -0.000000 -0.000000 -0.000000 -0.000000 -0.284909
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44 C 3 XZ -0.000000 -0.000000 0.000000 0.000000 0.131822
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45 C 3 YZ -0.162908 -0.164886 -0.163821 0.030906 -0.000000
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46 C 4 S 0.005747 -0.014500 -0.065736 -0.160891 -0.000000
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47 C 4 S 0.000111 -0.023230 -0.172287 -0.390207 -0.000000
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48 C 4 S -0.257437 -0.077346 0.120127 0.391853 0.000000
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49 C 4 X -0.000000 0.000000 0.000000 0.000000 0.148369
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50 C 4 Y -0.409815 0.047765 -0.176465 -0.029255 0.000000
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51 C 4 Z -0.106816 -0.168628 -0.228601 0.176487 0.000000
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52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000 -0.146836
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53 C 4 Y 0.026023 -0.129018 0.149110 0.007974 -0.000000
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54 C 4 Z -0.080593 0.141596 0.096179 -0.045765 -0.000000
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55 C 4 XX 0.005206 -0.012242 0.061316 0.207712 0.000000
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56 C 4 YY 0.031005 0.175741 0.053297 -0.241933 -0.000000
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57 C 4 ZZ -0.036211 -0.163498 -0.114613 0.034221 -0.000000
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58 C 4 XY 0.000000 0.000000 -0.000000 0.000000 0.284909
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59 C 4 XZ 0.000000 0.000000 -0.000000 0.000000 0.131822
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60 C 4 YZ 0.162908 -0.164886 0.163821 -0.030906 -0.000000
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61 N 5 S 0.195275 0.005137 -0.191792 0.000954 0.000000
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62 N 5 S 0.519953 0.008139 -0.463726 -0.006024 0.000000
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63 N 5 S -0.165479 -0.051063 0.508134 -0.141626 0.000000
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64 N 5 X -0.000000 0.000000 0.000000 -0.000000 -0.069910
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65 N 5 Y 0.249880 0.086990 -0.157577 0.041141 0.000000
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66 N 5 Z 0.194392 -0.056539 -0.168736 0.063902 -0.000000
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67 N 5 X -0.000000 -0.000000 0.000000 0.000000 0.030439
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68 N 5 Y -0.383901 -0.149638 0.220929 -0.072799 -0.000000
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69 N 5 Z -0.249388 0.245040 0.188930 0.015877 0.000000
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70 N 5 XX 0.011048 0.000340 0.098538 0.085143 -0.000000
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71 N 5 YY 0.000370 -0.167987 0.007467 -0.059273 -0.000000
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72 N 5 ZZ -0.011418 0.167647 -0.106006 -0.025869 0.000000
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73 N 5 XY 0.000000 0.000000 0.000000 -0.000000 -0.027340
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74 N 5 XZ -0.000000 -0.000000 0.000000 -0.000000 -0.072333
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75 N 5 YZ 0.054267 0.101525 0.150982 -0.017740 0.000000
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76 N 6 S 0.195275 -0.005137 -0.191792 0.000954 0.000000
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77 N 6 S 0.519953 -0.008139 -0.463726 -0.006024 0.000000
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78 N 6 S -0.165479 0.051063 0.508134 -0.141626 -0.000000
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80 N 6 Y -0.249880 0.086990 0.157577 -0.041141 0.000000
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81 N 6 Z 0.194392 0.056539 -0.168736 0.063902 0.000000
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82 N 6 X -0.000000 0.000000 0.000000 0.000000 0.030439
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83 N 6 Y 0.383901 -0.149638 -0.220929 0.072799 -0.000000
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84 N 6 Z -0.249388 -0.245040 0.188930 0.015877 0.000000
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85 N 6 XX 0.011048 -0.000340 0.098538 0.085143 0.000000
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86 N 6 YY 0.000370 0.167987 0.007467 -0.059273 0.000000
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87 N 6 ZZ -0.011418 -0.167647 -0.106006 -0.025869 -0.000000
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88 N 6 XY -0.000000 0.000000 0.000000 -0.000000 0.027340
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89 N 6 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.072333
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90 N 6 YZ -0.054267 0.101525 -0.150982 0.017740 0.000000
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91 H 7 S -0.146971 -0.000000 -0.128308 0.059538 -0.000000
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92 H 7 S -0.080385 0.000000 0.015903 -0.000602 -0.000000
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99 H 8 Y 0.000000 0.060653 -0.000000 0.000000 0.000000
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101 H 9 S -0.143847 -0.019658 -0.074187 -0.062967 -0.000000
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102 H 9 S -0.069972 -0.001304 -0.021700 0.073083 -0.000000
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104 H 9 Y -0.019771 -0.015939 -0.009784 0.024971 -0.000000
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105 H 9 Z 0.003246 -0.055347 0.008484 -0.042829 0.000000
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106 H 10 S -0.143847 0.019658 -0.074187 -0.062967 -0.000000
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107 H 10 S -0.069972 0.001304 -0.021700 0.073083 -0.000000
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108 H 10 X -0.000000 0.000000 0.000000 0.000000 -0.091823
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109 H 10 Y 0.019771 -0.015939 0.009784 -0.024971 0.000000
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110 H 10 Z 0.003246 0.055347 0.008484 -0.042829 -0.000000
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41 42 43 44 45
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0.0080 0.0075 0.0073 0.0073 0.0072
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2 C 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.419943
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3 C 1 S -0.000000 -0.000000 -0.000000 0.000000 0.549433
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4 C 1 X -0.000000 -0.000000 0.265248 0.000000 0.000000
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5 C 1 Y -0.000000 0.183526 0.000000 0.000000 0.000000
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6 C 1 Z -0.000000 -0.000000 0.000000 -0.000000 -0.275612
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7 C 1 X -0.000000 0.000000 -0.147303 -0.000000 -0.000000
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8 C 1 Y 0.000000 -0.063503 -0.000000 -0.000000 -0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.174882
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10 C 1 XX 0.000000 -0.000000 -0.000000 0.000000 0.216483
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11 C 1 YY -0.000000 0.000000 -0.000000 -0.000000 0.125054
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12 C 1 ZZ -0.000000 0.000000 0.000000 -0.000000 -0.341537
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13 C 1 XY 0.304706 -0.000000 -0.000000 0.182893 0.000000
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16 C 2 S -0.000000 0.000000 -0.000000 0.000000 0.103883
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17 C 2 S -0.000000 0.000000 -0.000000 0.000000 0.250560
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18 C 2 S 0.000000 -0.000000 0.000000 -0.000000 -0.236026
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19 C 2 X -0.000000 -0.000000 0.308096 0.000000 -0.000000
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20 C 2 Y 0.000000 -0.355530 0.000000 0.000000 -0.000000
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21 C 2 Z 0.000000 -0.000000 0.000000 0.000000 0.183122
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22 C 2 X 0.000000 0.000000 -0.239329 -0.000000 0.000000
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23 C 2 Y -0.000000 0.246496 -0.000000 0.000000 0.000000
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24 C 2 Z 0.000000 -0.000000 0.000000 -0.000000 -0.195982
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25 C 2 XX -0.000000 -0.000000 -0.000000 -0.000000 -0.036225
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26 C 2 YY 0.000000 0.000000 0.000000 -0.000000 0.041984
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27 C 2 ZZ -0.000000 0.000000 -0.000000 0.000000 -0.005759
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28 C 2 XY 0.350925 0.000000 0.000000 -0.180478 -0.000000
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29 C 2 XZ -0.000000 0.000000 0.026721 0.000000 -0.000000
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61 62 63 64 65
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0.0029 0.0028 0.0024 0.0024 0.0021
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0.0014 0.0013 0.0012 0.0012 0.0011
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86 87 88 89 90
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0.0006 0.0006 0.0006 0.0005 0.0005
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|
|
25 C 2 XX 0.102381 0.094832 -0.000000 -0.465997 0.000000
|
|
26 C 2 YY -0.058021 -0.037362 0.000000 -0.065911 -0.000000
|
|
27 C 2 ZZ -0.044359 -0.057470 -0.000000 0.531907 0.000000
|
|
28 C 2 XY -0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
29 C 2 XZ -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 -0.000000 -0.148784 0.000000 0.043972
|
|
31 C 3 S -0.031350 0.259336 -0.259666 0.179735 -0.130354
|
|
32 C 3 S -0.115336 0.489568 -0.435973 0.298315 -0.169687
|
|
33 C 3 S -3.628873 -0.226613 4.512092 -4.644561 4.018977
|
|
34 C 3 X 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.116821 -0.103611 0.025333 0.144426 0.291064
|
|
36 C 3 Z -0.087403 0.194157 0.325931 -0.035801 0.019731
|
|
37 C 3 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
38 C 3 Y 0.048093 -0.336904 -1.996071 3.841170 1.153816
|
|
39 C 3 Z -3.340207 -0.157576 2.825828 -2.015935 -0.254683
|
|
40 C 3 XX 0.291815 0.075243 -0.513201 0.267786 -0.439596
|
|
41 C 3 YY -0.173950 -0.095045 0.014107 0.026682 0.286106
|
|
42 C 3 ZZ -0.117866 0.019802 0.499094 -0.294469 0.153489
|
|
43 C 3 XY -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 C 3 XZ -0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
45 C 3 YZ 0.015026 0.094918 0.227062 -0.139465 -0.299793
|
|
46 C 4 S -0.031350 0.259336 0.259666 0.179735 0.130354
|
|
47 C 4 S -0.115336 0.489568 0.435973 0.298315 0.169687
|
|
48 C 4 S -3.628873 -0.226613 -4.512092 -4.644561 -4.018977
|
|
49 C 4 X 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y 0.116821 0.103611 0.025333 -0.144426 0.291064
|
|
51 C 4 Z -0.087403 0.194157 -0.325931 -0.035801 -0.019731
|
|
52 C 4 X -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
53 C 4 Y -0.048093 0.336904 -1.996071 -3.841170 1.153816
|
|
54 C 4 Z -3.340207 -0.157576 -2.825828 -2.015935 0.254683
|
|
55 C 4 XX 0.291815 0.075243 0.513201 0.267786 0.439596
|
|
56 C 4 YY -0.173950 -0.095045 -0.014107 0.026682 -0.286106
|
|
57 C 4 ZZ -0.117866 0.019802 -0.499094 -0.294469 -0.153489
|
|
58 C 4 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
59 C 4 XZ 0.000000 -0.000000 -0.000000 0.000000 -0.000000
|
|
60 C 4 YZ -0.015026 -0.094918 0.227062 0.139465 -0.299793
|
|
61 N 5 S -0.331324 0.511925 0.209962 -0.138977 0.177124
|
|
62 N 5 S -0.625468 0.931587 0.373595 -0.257440 0.320805
|
|
63 N 5 S 2.962005 -4.649341 -2.149163 1.343426 -1.376351
|
|
64 N 5 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
65 N 5 Y -0.095854 0.042886 0.034872 0.057071 0.031758
|
|
66 N 5 Z 0.064090 -0.092306 -0.069375 -0.094807 -0.020962
|
|
67 N 5 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
68 N 5 Y 0.997135 2.325962 -0.533743 0.255094 -0.093882
|
|
69 N 5 Z -2.196934 -0.119190 3.039375 -1.362637 0.903284
|
|
70 N 5 XX -0.013495 0.226653 0.126421 0.004104 0.142378
|
|
71 N 5 YY -0.178473 -0.279285 0.186519 -0.180727 0.009780
|
|
72 N 5 ZZ 0.191968 0.052632 -0.312940 0.176623 -0.152158
|
|
73 N 5 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
74 N 5 XZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
75 N 5 YZ 0.013619 0.185686 -0.109862 0.160346 -0.005553
|
|
76 N 6 S -0.331324 0.511925 -0.209962 -0.138977 -0.177124
|
|
77 N 6 S -0.625468 0.931587 -0.373595 -0.257440 -0.320805
|
|
78 N 6 S 2.962005 -4.649341 2.149163 1.343426 1.376351
|
|
79 N 6 X -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
80 N 6 Y 0.095854 -0.042886 0.034872 -0.057071 0.031758
|
|
81 N 6 Z 0.064090 -0.092306 0.069375 -0.094807 0.020962
|
|
82 N 6 X 0.000000 -0.000000 0.000000 -0.000000 0.000000
|
|
83 N 6 Y -0.997135 -2.325962 -0.533743 -0.255094 -0.093882
|
|
84 N 6 Z -2.196934 -0.119190 -3.039375 -1.362637 -0.903284
|
|
85 N 6 XX -0.013495 0.226653 -0.126421 0.004104 -0.142378
|
|
86 N 6 YY -0.178473 -0.279285 -0.186519 -0.180727 -0.009780
|
|
87 N 6 ZZ 0.191968 0.052632 0.312940 0.176623 0.152158
|
|
88 N 6 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
89 N 6 XZ 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
90 N 6 YZ -0.013619 -0.185686 -0.109862 -0.160346 -0.005553
|
|
91 H 7 S -0.314087 0.140240 -0.000000 0.067315 0.000000
|
|
92 H 7 S -0.564868 1.981902 -0.000000 0.808571 0.000000
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.000000 0.000000 0.211072 -0.000000 -0.062301
|
|
95 H 7 Z 0.115059 -0.218588 0.000000 -0.085763 -0.000000
|
|
96 H 8 S 0.698923 0.014232 0.000000 -0.328437 -0.000000
|
|
97 H 8 S 2.165546 0.082194 0.000000 0.230074 -0.000000
|
|
98 H 8 X -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.000000 0.000000 0.335578 0.000000 0.247842
|
|
100 H 8 Z 0.285665 0.178011 0.000000 -0.814879 -0.000000
|
|
101 H 9 S 0.186324 0.106300 0.083847 -0.260555 -0.732991
|
|
102 H 9 S -0.157296 0.237916 1.362034 -2.198716 -1.979087
|
|
103 H 9 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
104 H 9 Y -0.043114 -0.131706 -0.303609 0.323990 0.741248
|
|
105 H 9 Z 0.536832 0.027017 -0.057533 -0.218747 -0.443046
|
|
106 H 10 S 0.186324 0.106300 -0.083847 -0.260555 0.732991
|
|
107 H 10 S -0.157296 0.237916 -1.362034 -2.198716 1.979087
|
|
108 H 10 X 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
109 H 10 Y 0.043114 0.131706 -0.303609 -0.323990 0.741248
|
|
110 H 10 Z 0.536832 0.027017 0.057533 -0.218747 0.443046
|
|
|
|
101 102 103 104
|
|
0.0001 0.0001 0.0001 0.0001
|
|
A A A A
|
|
1 C 1 S -0.205006 -0.107023 0.000000 -0.130618
|
|
2 C 1 S -0.383142 -0.091677 0.000000 -0.305661
|
|
3 C 1 S -0.330169 4.710488 -0.000000 -2.722146
|
|
4 C 1 X -0.000000 0.000000 -0.000000 -0.000000
|
|
5 C 1 Y 0.000000 -0.000000 -0.319435 -0.000000
|
|
6 C 1 Z 0.121794 0.306131 -0.000000 -0.004629
|
|
7 C 1 X 0.000000 -0.000000 -0.000000 -0.000000
|
|
8 C 1 Y 0.000000 -0.000000 -3.052391 0.000000
|
|
9 C 1 Z -0.027821 1.040983 -0.000000 -0.188756
|
|
10 C 1 XX 0.002989 -0.626754 0.000000 0.272882
|
|
11 C 1 YY -0.097262 -0.005021 -0.000000 0.056213
|
|
12 C 1 ZZ 0.094272 0.631775 -0.000000 -0.329095
|
|
13 C 1 XY -0.000000 -0.000000 0.000000 0.000000
|
|
14 C 1 XZ 0.000000 0.000000 -0.000000 -0.000000
|
|
15 C 1 YZ -0.000000 0.000000 0.043134 0.000000
|
|
16 C 2 S -0.637750 -0.147388 0.000000 -0.478930
|
|
17 C 2 S -1.150776 -0.211112 0.000000 -0.781933
|
|
18 C 2 S 10.078156 3.002870 -0.000000 8.991369
|
|
19 C 2 X 0.000000 -0.000000 0.000000 -0.000000
|
|
20 C 2 Y -0.000000 -0.000000 -0.018276 0.000000
|
|
21 C 2 Z 0.254149 -0.182989 0.000000 -0.199065
|
|
22 C 2 X -0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.000000 0.000000 7.600127 0.000000
|
|
24 C 2 Z 7.314943 -0.047850 0.000000 3.310947
|
|
25 C 2 XX -0.370346 -0.372285 0.000000 -0.637510
|
|
26 C 2 YY 0.631889 -0.142566 0.000000 0.006632
|
|
27 C 2 ZZ -0.261544 0.514851 -0.000000 0.630878
|
|
28 C 2 XY 0.000000 0.000000 0.000000 -0.000000
|
|
29 C 2 XZ 0.000000 0.000000 0.000000 -0.000000
|
|
30 C 2 YZ 0.000000 -0.000000 -0.005397 0.000000
|
|
31 C 3 S 0.184332 0.100961 0.450928 0.177423
|
|
32 C 3 S 0.302925 0.160207 0.839861 0.224059
|
|
33 C 3 S -5.841677 -1.698590 -4.586475 -6.965887
|
|
34 C 3 X -0.000000 0.000000 -0.000000 0.000000
|
|
35 C 3 Y 0.135197 -0.096949 0.101672 -0.101612
|
|
36 C 3 Z 0.194582 0.140827 0.006709 0.053336
|
|
37 C 3 X 0.000000 -0.000000 0.000000 -0.000000
|
|
38 C 3 Y 4.738287 -0.015049 3.250541 2.019127
|
|
39 C 3 Z 0.297568 0.665515 4.403987 -0.132793
|
|
40 C 3 XX 0.192337 0.210882 0.136498 0.536348
|
|
41 C 3 YY -0.151212 -0.329362 0.047046 -0.490850
|
|
42 C 3 ZZ -0.041125 0.118479 -0.183544 -0.045498
|
|
43 C 3 XY 0.000000 0.000000 0.000000 -0.000000
|
|
44 C 3 XZ -0.000000 -0.000000 -0.000000 0.000000
|
|
45 C 3 YZ -0.143951 0.170303 -0.052386 0.294775
|
|
46 C 4 S 0.184332 0.100961 -0.450928 0.177423
|
|
47 C 4 S 0.302925 0.160207 -0.839861 0.224059
|
|
48 C 4 S -5.841677 -1.698590 4.586475 -6.965887
|
|
49 C 4 X -0.000000 -0.000000 -0.000000 0.000000
|
|
50 C 4 Y -0.135197 0.096949 0.101672 0.101612
|
|
51 C 4 Z 0.194582 0.140827 -0.006709 0.053336
|
|
52 C 4 X 0.000000 -0.000000 -0.000000 -0.000000
|
|
53 C 4 Y -4.738287 0.015049 3.250541 -2.019127
|
|
54 C 4 Z 0.297568 0.665515 -4.403987 -0.132793
|
|
55 C 4 XX 0.192337 0.210882 -0.136498 0.536348
|
|
56 C 4 YY -0.151212 -0.329362 -0.047046 -0.490850
|
|
57 C 4 ZZ -0.041125 0.118479 0.183544 -0.045498
|
|
58 C 4 XY 0.000000 -0.000000 -0.000000 0.000000
|
|
59 C 4 XZ -0.000000 -0.000000 -0.000000 0.000000
|
|
60 C 4 YZ 0.143951 -0.170303 -0.052386 -0.294775
|
|
61 N 5 S -0.038177 0.178709 0.010395 -0.355646
|
|
62 N 5 S -0.059284 0.322705 0.027948 -0.643519
|
|
63 N 5 S 0.993642 -1.543572 -0.002601 3.219163
|
|
64 N 5 X -0.000000 -0.000000 -0.000000 -0.000000
|
|
65 N 5 Y 0.079576 0.000540 0.156199 0.031353
|
|
66 N 5 Z -0.087381 0.024101 -0.231413 -0.015196
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y -0.955081 0.692212 -1.720326 -1.014566
|
|
69 N 5 Z 0.036141 -0.372996 1.980909 -0.828253
|
|
70 N 5 XX 0.032971 0.120603 -0.057411 -0.138625
|
|
71 N 5 YY -0.006139 -0.089332 0.070860 0.047062
|
|
72 N 5 ZZ -0.026832 -0.031272 -0.013449 0.091563
|
|
73 N 5 XY -0.000000 -0.000000 -0.000000 0.000000
|
|
74 N 5 XZ 0.000000 -0.000000 -0.000000 -0.000000
|
|
75 N 5 YZ 0.009081 0.110152 0.000020 0.051635
|
|
76 N 6 S -0.038177 0.178709 -0.010395 -0.355646
|
|
77 N 6 S -0.059284 0.322705 -0.027948 -0.643519
|
|
78 N 6 S 0.993642 -1.543572 0.002601 3.219163
|
|
79 N 6 X 0.000000 -0.000000 -0.000000 -0.000000
|
|
80 N 6 Y -0.079576 -0.000540 0.156199 -0.031353
|
|
81 N 6 Z -0.087381 0.024101 0.231413 -0.015196
|
|
82 N 6 X -0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.955081 -0.692212 -1.720326 1.014566
|
|
84 N 6 Z 0.036141 -0.372996 -1.980909 -0.828253
|
|
85 N 6 XX 0.032971 0.120603 0.057411 -0.138625
|
|
86 N 6 YY -0.006139 -0.089332 -0.070860 0.047062
|
|
87 N 6 ZZ -0.026832 -0.031272 0.013449 0.091563
|
|
88 N 6 XY -0.000000 0.000000 0.000000 -0.000000
|
|
89 N 6 XZ -0.000000 -0.000000 -0.000000 0.000000
|
|
90 N 6 YZ -0.009081 -0.110152 0.000020 -0.051635
|
|
91 H 7 S 0.008948 -0.864463 0.000000 0.376956
|
|
92 H 7 S -0.115818 -2.415117 0.000000 1.241516
|
|
93 H 7 X -0.000000 -0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.000000 0.000000 0.307247 -0.000000
|
|
95 H 7 Z 0.106358 1.116011 -0.000000 -0.570687
|
|
96 H 8 S 0.463543 -0.579881 0.000000 -0.531066
|
|
97 H 8 S 3.636192 -0.734974 0.000000 -0.040862
|
|
98 H 8 X 0.000000 0.000000 0.000000 -0.000000
|
|
99 H 8 Y 0.000000 -0.000000 -0.675617 -0.000000
|
|
100 H 8 Z 0.694630 -0.534584 0.000000 -0.646882
|
|
101 H 9 S -0.143819 0.402634 0.148811 0.561238
|
|
102 H 9 S -1.353454 0.660754 -0.548233 0.844570
|
|
103 H 9 X -0.000000 -0.000000 -0.000000 0.000000
|
|
104 H 9 Y -0.186485 -0.358942 -0.015503 -0.714885
|
|
105 H 9 Z -0.280966 0.102028 -0.478876 0.287145
|
|
106 H 10 S -0.143819 0.402634 -0.148811 0.561238
|
|
107 H 10 S -1.353454 0.660754 0.548233 0.844570
|
|
108 H 10 X -0.000000 -0.000000 -0.000000 0.000000
|
|
109 H 10 Y 0.186485 0.358942 -0.015503 0.714885
|
|
110 H 10 Z -0.280966 0.102028 0.478876 0.287145
|
|
... END OF RIGHT EOM NATURAL ORBITALS ...
|
|
..... DONE WITH EOM-CCSD .....
|
|
STEP CPU TIME = 45.65 TOTAL CPU TIME = 124.8 ( 2.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 125.9 SECONDS, CPU UTILIZATION IS 99.07%
|
|
|
|
EOM-CCSD HAS FINISHED, NOW ENTERING THE MMCC23 PROGRAM
|
|
TO COMPUTE CR-EOMCCSD(T) AND/OR CR-CC(2,3) TRIPLES CORRECTIONS
|
|
|
|
------------------ -------------------
|
|
CR-CC(2,3) PROGRAM M. WLOCH, P.PIECUCH
|
|
------------------ -------------------
|
|
|
|
A TOTAL OF 1 STATES WILL BE TRIPLES CORRECTED
|
|
|
|
BEGINNING TRIPLES CORRECTION FOR STATE 0
|
|
MEMORY REQUIRED FOR XINTQUA= 21108062
|
|
MEMORY REQUIRED FOR XINTRIPL= 20829182
|
|
MEMORY REQUIRED FOR XINTRIH= 13091507
|
|
MEMORY REQUIRED FOR DEN12CR= 3102540 MTRIP= 1
|
|
MEMORY REQUIRED FOR XT3WT2NNN= 36302092 MTRIP= 1
|
|
LAMBDA CORRECTION FOR ROOT NO. 0
|
|
THE LARGEST L1 AND L2 AMPLITUDES FOR THIS ROOT ARE
|
|
|
|
GROUND STATE CCSD TOTAL ENERGY= -263.5716290759
|
|
|
|
MAIN RESULTS: CR-CC(2,3) = CR-CC(2,3),D = CR-CCSD(T)_L CALCULATIONS
|
|
[SEE P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123, 224105 (2005);
|
|
P. PIECUCH, M. WLOCH, J.R. GOUR, AND A. KINAL, CHEM. PHYS. LETT.
|
|
418, 463 (2005)]
|
|
|
|
GROUND STATE CR-CC(2,3),A CORRECTION -0.032821, TOTAL E= -263.6044505288
|
|
GROUND STATE CR-CC(2,3),B CORRECTION -0.030947, TOTAL E= -263.6025762207
|
|
GROUND STATE CR-CC(2,3),C CORRECTION -0.037548, TOTAL E= -263.6091770953
|
|
GROUND STATE CR-CC(2,3),D CORRECTION -0.037512, TOTAL E= -263.6091410336
|
|
|
|
CR-CC(2,3),A ENERGY IS IDENTICAL TO THE CCSD(2)_T ENERGY.
|
|
CR-CC(2,3),D ENERGY IS IDENTICAL TO COMPLETE CR-CC(2,3) ENERGY (CR-CCSD(T)_L)
|
|
|
|
ADDITIONAL RESULTS: GROUND-STATE CR-EOMCCSD(T) CALCULATIONS
|
|
[SEE K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715 (2004)]
|
|
|
|
GROUND STATE CR-CCSD(T)IA CORRECTION -0.022538, TOTAL E= -263.5941665958
|
|
GROUND STATE CR-CCSD(T)IB CORRECTION -0.021180, TOTAL E= -263.5928090564
|
|
GROUND STATE CR-CCSD(T)IC CORRECTION -0.025945, TOTAL E= -263.5975736977
|
|
GROUND STATE CR-CCSD(T)ID CORRECTION -0.025918, TOTAL E= -263.5975469079
|
|
GROUND STATE CR-CCSD(T)IIA CORRECTION -0.023771, TOTAL E= -263.5954000093
|
|
GROUND STATE CR-CCSD(T)IIB CORRECTION -0.022410, TOTAL E= -263.5940389651
|
|
GROUND STATE CR-CCSD(T)IIC CORRECTION -0.027187, TOTAL E= -263.5988158929
|
|
GROUND STATE CR-CCSD(T)IID CORRECTION -0.027160, TOTAL E= -263.5987890337
|
|
|
|
SUMMARY OF CR-CC(2,3) OR CR-CCSD(T)_L CALCULATIONS
|
|
|
|
THE MOST ACCURATE ENERGETICS IS PROVIDED BY CR-CC(2,3) = CR-CC(2,3),D
|
|
|
|
CCSD ENERGY: -263.5716290759 CORR.E= -0.8579762745
|
|
CR-CC(2,3),A OR CCSD(2)_T ENERGY: -263.6044505288 CORR.E= -0.8907977274
|
|
CR-CC(2,3) OR CR-CCSD(T)_L ENERGY: -263.6091410336 CORR.E= -0.8954882322
|
|
CPU TIME FOR TRIPLES CORRECTION FOR THIS STATE= 142.8
|
|
|
|
.... DONE WITH MMCC(2,3) TRIPLES CORRECTIONS ....
|
|
STEP CPU TIME = 142.75 TOTAL CPU TIME = 267.5 ( 4.5 MIN)
|
|
TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.53%
|
|
|
|
--------------------------------------
|
|
CCSD PROPERTIES...FOR THE GROUND STATE
|
|
USING THE EXPECTATION VALUE DENSITY
|
|
--------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00380 1.87175
|
|
2 C 1 S 0.69405 0.49928
|
|
3 C 1 S 0.34097 0.26564
|
|
4 C 1 X 0.53404 0.48407
|
|
5 C 1 Y 0.71077 0.62637
|
|
6 C 1 Z 0.74404 0.65657
|
|
7 C 1 X 0.35536 0.38487
|
|
8 C 1 Y 0.11984 0.28121
|
|
9 C 1 Z 0.17118 0.32215
|
|
10 C 1 XX 0.04564 0.08824
|
|
11 C 1 YY 0.02923 0.22950
|
|
12 C 1 ZZ 0.02729 0.20967
|
|
13 C 1 XY 0.01162 0.05507
|
|
14 C 1 XZ 0.04304 0.01559
|
|
15 C 1 YZ 0.00000 0.09065
|
|
16 C 2 S 2.00449 1.86576
|
|
17 C 2 S 0.66964 0.48396
|
|
18 C 2 S 0.45623 0.26963
|
|
19 C 2 X 0.57182 0.51228
|
|
20 C 2 Y 0.75542 0.66360
|
|
21 C 2 Z 0.73008 0.63971
|
|
22 C 2 X 0.42347 0.43940
|
|
23 C 2 Y 0.19243 0.29765
|
|
24 C 2 Z 0.21156 0.35185
|
|
25 C 2 XX 0.02424 0.09138
|
|
26 C 2 YY 0.01520 0.18865
|
|
27 C 2 ZZ 0.01508 0.19354
|
|
28 C 2 XY 0.01007 0.03133
|
|
29 C 2 XZ 0.02551 0.01421
|
|
30 C 2 YZ 0.00000 0.06319
|
|
31 C 3 S 2.00397 1.86934
|
|
32 C 3 S 0.68680 0.49311
|
|
33 C 3 S 0.37261 0.26679
|
|
34 C 3 X 0.52629 0.47136
|
|
35 C 3 Y 0.75322 0.65812
|
|
36 C 3 Z 0.72592 0.64161
|
|
37 C 3 X 0.36308 0.39329
|
|
38 C 3 Y 0.15358 0.33299
|
|
39 C 3 Z 0.15751 0.28034
|
|
40 C 3 XX 0.03379 0.08897
|
|
41 C 3 YY 0.01167 0.18507
|
|
42 C 3 ZZ 0.01199 0.19564
|
|
43 C 3 XY 0.02213 0.01971
|
|
44 C 3 XZ 0.04703 0.04288
|
|
45 C 3 YZ 0.00000 0.11579
|
|
46 C 4 S 2.00397 1.86934
|
|
47 C 4 S 0.68680 0.49311
|
|
48 C 4 S 0.37261 0.26679
|
|
49 C 4 X 0.52629 0.47136
|
|
50 C 4 Y 0.75322 0.65812
|
|
51 C 4 Z 0.72592 0.64161
|
|
52 C 4 X 0.36308 0.39329
|
|
53 C 4 Y 0.15358 0.33299
|
|
54 C 4 Z 0.15751 0.28034
|
|
55 C 4 XX 0.03379 0.08897
|
|
56 C 4 YY 0.01167 0.18507
|
|
57 C 4 ZZ 0.01199 0.19564
|
|
58 C 4 XY 0.02213 0.01971
|
|
59 C 4 XZ 0.04703 0.04288
|
|
60 C 4 YZ 0.00000 0.11579
|
|
61 N 5 S 2.00376 1.89517
|
|
62 N 5 S 0.78882 0.57246
|
|
63 N 5 S 0.72893 0.38647
|
|
64 N 5 X 0.62489 0.56848
|
|
65 N 5 Y 0.88232 0.81575
|
|
66 N 5 Z 0.79610 0.72809
|
|
67 N 5 X 0.46224 0.48958
|
|
68 N 5 Y 0.51392 0.54028
|
|
69 N 5 Z 0.36698 0.43789
|
|
70 N 5 XX 0.01790 0.14936
|
|
71 N 5 YY 0.01148 0.17745
|
|
72 N 5 ZZ 0.01078 0.19205
|
|
73 N 5 XY 0.01069 0.01351
|
|
74 N 5 XZ 0.01411 0.01706
|
|
75 N 5 YZ 0.00000 0.02953
|
|
76 N 6 S 2.00376 1.89517
|
|
77 N 6 S 0.78882 0.57246
|
|
78 N 6 S 0.72893 0.38647
|
|
79 N 6 X 0.62489 0.56848
|
|
80 N 6 Y 0.88232 0.81575
|
|
81 N 6 Z 0.79610 0.72809
|
|
82 N 6 X 0.46224 0.48958
|
|
83 N 6 Y 0.51392 0.54028
|
|
84 N 6 Z 0.36698 0.43789
|
|
85 N 6 XX 0.01790 0.14936
|
|
86 N 6 YY 0.01148 0.17745
|
|
87 N 6 ZZ 0.01078 0.19205
|
|
88 N 6 XY 0.01069 0.01351
|
|
89 N 6 XZ 0.01411 0.01706
|
|
90 N 6 YZ 0.00000 0.02953
|
|
91 H 7 S 0.75875 0.60823
|
|
92 H 7 S 0.16715 0.24202
|
|
93 H 7 X 0.00638 0.01721
|
|
94 H 7 Y 0.00379 0.01200
|
|
95 H 7 Z 0.02147 0.04723
|
|
96 H 8 S 0.74979 0.59012
|
|
97 H 8 S 0.19225 0.24408
|
|
98 H 8 X 0.00749 0.02022
|
|
99 H 8 Y 0.00538 0.01842
|
|
100 H 8 Z 0.02102 0.04445
|
|
101 H 9 S 0.75559 0.59812
|
|
102 H 9 S 0.17453 0.24156
|
|
103 H 9 X 0.00658 0.01699
|
|
104 H 9 Y 0.01830 0.04001
|
|
105 H 9 Z 0.00770 0.01981
|
|
106 H 10 S 0.75559 0.59812
|
|
107 H 10 S 0.17453 0.24156
|
|
108 H 10 X 0.00658 0.01699
|
|
109 H 10 Y 0.01830 0.04001
|
|
110 H 10 Z 0.00770 0.01981
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.6726743
|
|
2 -0.0215625 5.0949457
|
|
3 -0.1106922 0.4254446 4.7449660
|
|
4 -0.1106922 0.4254446 -0.0425200 4.7449660
|
|
5 0.5010391 -0.0426594 0.5073817 -0.0288941 6.4099920
|
|
6 0.5010391 -0.0426594 -0.0288941 0.5073817 -0.0641440
|
|
7 0.3916518 0.0012255 0.0023002 0.0023002 -0.0302377
|
|
8 0.0003475 0.3748361 -0.0332450 -0.0332450 0.0049606
|
|
9 0.0035284 -0.0548788 0.3998200 0.0050390 -0.0239519
|
|
10 0.0035284 -0.0548788 0.0050390 0.3998200 -0.0005708
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4099920
|
|
7 -0.0302377 0.6212254
|
|
8 0.0049606 0.0000894 0.6708355
|
|
9 -0.0005708 -0.0003918 -0.0068053 0.6410756
|
|
10 -0.0239519 -0.0003918 -0.0068053 -0.0001710 0.6410756
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 5.830862 0.169138 6.080614 -0.080614
|
|
2 C 6.105258 -0.105258 6.106139 -0.106139
|
|
3 C 5.869600 0.130400 6.055000 -0.055000
|
|
4 C 5.869600 0.130400 6.055000 -0.055000
|
|
5 N 7.232915 -0.232915 7.013131 -0.013131
|
|
6 N 7.232915 -0.232915 7.013131 -0.013131
|
|
7 H 0.957533 0.042467 0.926692 0.073308
|
|
8 H 0.975929 0.024071 0.917300 0.082700
|
|
9 H 0.962693 0.037307 0.916497 0.083503
|
|
10 H 0.962693 0.037307 0.916497 0.083503
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.04 2.64 0.16 0.00 0.00 0.00 0.00 5.83
|
|
2 C 3.13 2.88 0.09 0.00 0.00 0.00 0.00 6.11
|
|
3 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87
|
|
4 C 3.06 2.68 0.13 0.00 0.00 0.00 0.00 5.87
|
|
5 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23
|
|
6 N 3.52 3.65 0.06 0.00 0.00 0.00 0.00 7.23
|
|
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.98
|
|
9 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 2.656 0.074 1 5 1.336 1.418 1 6 1.336 1.418
|
|
1 7 1.081 0.932 2 3 1.388 1.343 2 4 1.388 1.343
|
|
2 8 1.078 0.919 3 5 1.336 1.427 3 6 2.728 0.058
|
|
3 9 1.082 0.935 4 5 2.728 0.058 4 6 1.336 1.427
|
|
4 10 1.082 0.935
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 4.190 3.837 0.354
|
|
2 C 4.043 3.684 0.359
|
|
3 C 4.116 3.767 0.348
|
|
4 C 4.116 3.767 0.348
|
|
5 N 3.329 2.930 0.399
|
|
6 N 3.329 2.930 0.399
|
|
7 H 1.008 0.944 0.064
|
|
8 H 1.000 0.935 0.065
|
|
9 H 1.000 0.936 0.064
|
|
10 H 1.000 0.936 0.064
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 -0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 -0.000000 -2.137810 2.137810
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 267.5 ( 4.5 MIN)
|
|
TOTAL WALL CLOCK TIME= 268.8 SECONDS, CPU UTILIZATION IS 99.52%
|
|
39483401 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:41:55 2021
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 254.770 + 12.757 = 267.528
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node compute-1-9.local were:
|
|
-rw-rw-r-- 1 scemama scemama 655040 Jul 26 16:41 /state/partition1/1174839/pyrimidine.dat
|
|
-rw-rw-r-- 1 scemama scemama 1038 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F05
|
|
-rw-rw-r-- 1 scemama scemama 108729664 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F08
|
|
-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F09
|
|
-rw-rw-r-- 1 scemama scemama 2454000 Jul 26 16:41 /state/partition1/1174839/pyrimidine.F10
|
|
-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F70
|
|
-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F71
|
|
-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F72
|
|
-rw-rw-r-- 1 scemama scemama 69720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F73
|
|
-rw-rw-r-- 1 scemama scemama 173602800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F74
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:37 /state/partition1/1174839/pyrimidine.F75
|
|
-rw-rw-r-- 1 scemama scemama 11205000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F76
|
|
-rw-rw-r-- 1 scemama scemama 343072200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F77
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F80
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F81
|
|
-rw-rw-r-- 1 scemama scemama 12400200 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F82
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F83
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F84
|
|
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F85
|
|
-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F86
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F87
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:38 /state/partition1/1174839/pyrimidine.F88
|
|
-rw-rw-r-- 1 scemama scemama 12410160 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F89
|
|
-rw-rw-r-- 1 scemama scemama 881792 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F90
|
|
-rw-rw-r-- 1 scemama scemama 3306720 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F91
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F92
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F93
|
|
-rw-rw-r-- 1 scemama scemama 0 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F94
|
|
-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F95
|
|
-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F96
|
|
-rw-rw-r-- 1 scemama scemama 24820320 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F97
|
|
-rw-rw-r-- 1 scemama scemama 49800 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F98
|
|
-rw-rw-r-- 1 scemama scemama 62001000 Jul 26 16:39 /state/partition1/1174839/pyrimidine.F99
|