3516 lines
219 KiB
Plaintext
3516 lines
219 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host compute-1-4.local
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under operating system Linux at Mon Jul 26 15:55:27 CEST 2021
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SLURM has assigned the following compute nodes to this run:
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compute-1-4
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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/partition1/1174825
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GAMESS supplementary output files will be written to /state/partition1/1174825
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Copying input file pyridazine.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 pyridazine
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******************************************************
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* GAMESS VERSION = 5 DEC 2014 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL VERSION ****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
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DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
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DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
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TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
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MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
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TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
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PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
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TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
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NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
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EXECUTION OF GAMESS BEGUN Mon Jul 26 15:55:28 2021
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL
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INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER=1
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INPUT CARD> MULT=1
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INPUT CARD> ICHARG=0
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INPUT CARD> MPLEVL=0
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INPUT CARD> MAXIT=200
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM
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INPUT CARD> MEMORY=40000000
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INPUT CARD> PARALL=.FALSE.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUESS
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INPUT CARD> GUESS=HUCKEL
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> SOSCF=.T.
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INPUT CARD> DIIS=.F.
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INPUT CARD> NOCONV=.F.
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INPUT CARD> SHIFT=.T.
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INPUT CARD> DAMP=.T.
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INPUT CARD> RSTRCT=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $BASIS
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INPUT CARD> GBASIS=CCD
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DATA
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INPUT CARD>title
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INPUT CARD>C1 0
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INPUT CARD>C 6.0 0.00000000 0.68872866 -1.22532499
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INPUT CARD>C 6.0 0.00000000 -0.68872866 -1.22532499
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INPUT CARD>C 6.0 0.00000000 1.31909012 0.01859220
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INPUT CARD>C 6.0 0.00000000 -1.31909012 0.01859220
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INPUT CARD>N 7.0 0.00000000 0.66797114 1.18061915
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INPUT CARD>N 7.0 0.00000000 -0.66797114 1.18061915
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INPUT CARD>H 1.0 0.00000000 2.39613649 0.10212978
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INPUT CARD>H 1.0 0.00000000 -2.39613649 0.10212978
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INPUT CARD>H 1.0 0.00000000 1.26479437 -2.13770502
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INPUT CARD>H 1.0 0.00000000 -1.26479437 -2.13770502
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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 1.3015084473 -2.3155284770
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C 6.0 0.0000000000 -1.3015084473 -2.3155284770
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C 6.0 0.0000000000 2.4927188799 0.0351341635
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C 6.0 0.0000000000 -2.4927188799 0.0351341635
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N 7.0 0.0000000000 1.2622824223 2.2310466894
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N 7.0 0.0000000000 -1.2622824223 2.2310466894
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H 1.0 0.0000000000 4.5280413953 0.1929972994
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H 1.0 0.0000000000 -4.5280413953 0.1929972994
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H 1.0 0.0000000000 2.3901147901 -4.0396767304
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H 1.0 0.0000000000 -2.3901147901 -4.0396767304
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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 1.3774573 * 1.3945198 * 2.3619200 * 2.4060337 *
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2 C 1.3774573 * 0.0000000 2.3619200 * 1.3945198 * 2.7621009 *
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3 C 1.3945198 * 2.3619200 * 0.0000000 2.6381802 * 1.3320145 *
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4 C 2.3619200 * 1.3945198 * 2.6381802 * 0.0000000 2.3018947 *
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5 N 2.4060337 * 2.7621009 * 1.3320145 * 2.3018947 * 0.0000000
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6 N 2.7621009 * 2.4060337 * 2.3018947 * 1.3320145 * 1.3359423 *
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7 H 2.1627246 * 3.3583521 1.0802812 * 3.7161657 2.0370800 *
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8 H 3.3583521 2.1627246 * 3.7161657 1.0802812 * 3.2483680
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9 H 1.0790223 * 2.1560820 * 2.1569807 * 3.3654237 3.3715684
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10 H 2.1560820 * 1.0790223 * 3.3654237 2.1569807 * 3.8401638
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6 N 7 H 8 H 9 H 10 H
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1 C 2.7621009 * 2.1627246 * 3.3583521 1.0790223 * 2.1560820 *
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2 C 2.4060337 * 3.3583521 2.1627246 * 2.1560820 * 1.0790223 *
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3 C 2.3018947 * 1.0802812 * 3.7161657 2.1569807 * 3.3654237
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4 C 1.3320145 * 3.7161657 1.0802812 * 3.3654237 2.1569807 *
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5 N 1.3359423 * 2.0370800 * 3.2483680 3.3715684 3.8401638
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6 N 0.0000000 3.2483680 2.0370800 * 3.8401638 3.3715684
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7 H 3.2483680 0.0000000 4.7922730 2.5093415 * 4.2917682
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8 H 2.0370800 * 4.7922730 0.0000000 4.2917682 2.5093415 *
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9 H 3.8401638 2.5093415 * 4.2917682 0.0000000 2.5295887 *
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10 H 3.3715684 4.2917682 2.5093415 * 2.5295887 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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C
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1 S 1 6665.0000000 0.000691583963
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1 S 2 1000.0000000 0.005325796153
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1 S 3 228.0000000 0.027060721042
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1 S 4 64.7100000 0.101656846141
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1 S 5 21.0600000 0.274574823617
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1 S 6 7.4950000 0.448294318924
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1 S 7 2.7970000 0.284902610715
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1 S 8 0.5215000 0.015194859206
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2 S 9 6665.0000000 -0.000293269653
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2 S 10 1000.0000000 -0.002318035474
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2 S 11 228.0000000 -0.011499786039
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2 S 12 64.7100000 -0.046826727010
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2 S 13 21.0600000 -0.128466168750
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2 S 14 7.4950000 -0.301266272463
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2 S 15 2.7970000 -0.255630702330
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2 S 16 0.5215000 1.093793361012
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3 S 17 0.1596000 1.000000000000
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4 P 18 9.4390000 0.056979251590
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4 P 19 2.0020000 0.313207211501
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4 P 20 0.5456000 0.760376741738
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5 P 21 0.1517000 1.000000000000
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6 D 22 0.5500000 1.000000000000
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C
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7 S 23 6665.0000000 0.000691583963
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7 S 24 1000.0000000 0.005325796153
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7 S 25 228.0000000 0.027060721042
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7 S 26 64.7100000 0.101656846141
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7 S 27 21.0600000 0.274574823617
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7 S 28 7.4950000 0.448294318924
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7 S 29 2.7970000 0.284902610715
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7 S 30 0.5215000 0.015194859206
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8 S 31 6665.0000000 -0.000293269653
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8 S 32 1000.0000000 -0.002318035474
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8 S 33 228.0000000 -0.011499786039
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8 S 34 64.7100000 -0.046826727010
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8 S 35 21.0600000 -0.128466168750
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8 S 36 7.4950000 -0.301266272463
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8 S 37 2.7970000 -0.255630702330
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8 S 38 0.5215000 1.093793361012
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9 S 39 0.1596000 1.000000000000
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10 P 40 9.4390000 0.056979251590
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10 P 41 2.0020000 0.313207211501
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10 P 42 0.5456000 0.760376741738
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11 P 43 0.1517000 1.000000000000
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12 D 44 0.5500000 1.000000000000
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C
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13 S 45 6665.0000000 0.000691583963
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13 S 46 1000.0000000 0.005325796153
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13 S 47 228.0000000 0.027060721042
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13 S 48 64.7100000 0.101656846141
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13 S 49 21.0600000 0.274574823617
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13 S 50 7.4950000 0.448294318924
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13 S 51 2.7970000 0.284902610715
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13 S 52 0.5215000 0.015194859206
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14 S 53 6665.0000000 -0.000293269653
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14 S 54 1000.0000000 -0.002318035474
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14 S 55 228.0000000 -0.011499786039
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|
14 S 56 64.7100000 -0.046826727010
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|
14 S 57 21.0600000 -0.128466168750
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14 S 58 7.4950000 -0.301266272463
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14 S 59 2.7970000 -0.255630702330
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14 S 60 0.5215000 1.093793361012
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15 S 61 0.1596000 1.000000000000
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16 P 62 9.4390000 0.056979251590
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16 P 63 2.0020000 0.313207211501
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16 P 64 0.5456000 0.760376741738
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17 P 65 0.1517000 1.000000000000
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18 D 66 0.5500000 1.000000000000
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C
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19 S 67 6665.0000000 0.000691583963
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19 S 68 1000.0000000 0.005325796153
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|
19 S 69 228.0000000 0.027060721042
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|
19 S 70 64.7100000 0.101656846141
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|
19 S 71 21.0600000 0.274574823617
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|
19 S 72 7.4950000 0.448294318924
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19 S 73 2.7970000 0.284902610715
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19 S 74 0.5215000 0.015194859206
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20 S 75 6665.0000000 -0.000293269653
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|
20 S 76 1000.0000000 -0.002318035474
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|
20 S 77 228.0000000 -0.011499786039
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|
20 S 78 64.7100000 -0.046826727010
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|
20 S 79 21.0600000 -0.128466168750
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|
20 S 80 7.4950000 -0.301266272463
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20 S 81 2.7970000 -0.255630702330
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|
20 S 82 0.5215000 1.093793361012
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21 S 83 0.1596000 1.000000000000
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22 P 84 9.4390000 0.056979251590
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22 P 85 2.0020000 0.313207211501
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22 P 86 0.5456000 0.760376741738
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23 P 87 0.1517000 1.000000000000
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24 D 88 0.5500000 1.000000000000
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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
|
|
|
|
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 208.2703084531
|
|
|
|
$CONTRL OPTIONS
|
|
---------------
|
|
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
|
|
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
|
|
DFTTYP=NONE TDDFT =NONE
|
|
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
|
|
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
|
|
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
|
|
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
|
|
NPRINT= 7 IREST = 0 GEOM =INPUT
|
|
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
|
|
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
|
|
|
|
$SYSTEM OPTIONS
|
|
---------------
|
|
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
|
|
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
|
|
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
|
|
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
|
|
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
|
|
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
|
|
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
|
|
|
|
----------------
|
|
PROPERTIES INPUT
|
|
----------------
|
|
|
|
MOMENTS FIELD POTENTIAL DENSITY
|
|
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
|
|
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
|
|
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
|
|
IEMINT= 0 IEFINT= 0 IEDINT= 0
|
|
MORB = 0
|
|
EXTRAPOLATION IN EFFECT
|
|
DAMPING IN EFFECT
|
|
LEVEL SHIFTING IN EFFECT
|
|
SOSCF IN EFFECT
|
|
ORBITAL PRINTING OPTION: NPREO= 1 110 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
|
|
|
|
------------------------------------------
|
|
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= 0.1 SECONDS, CPU UTILIZATION IS 16.67%
|
|
|
|
********************
|
|
1 ELECTRON INTEGRALS
|
|
********************
|
|
...... END OF ONE-ELECTRON INTEGRALS ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00%
|
|
|
|
-------------
|
|
GUESS OPTIONS
|
|
-------------
|
|
GUESS =HUCKEL NORB = 0 NORDER= 0
|
|
MIX = F PRTMO = F PUNMO = F
|
|
TOLZ = 1.0E-08 TOLE = 1.0E-05
|
|
SYMDEN= F PURIFY= F
|
|
|
|
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
|
|
HUCKEL GUESS REQUIRES 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 40.00%
|
|
|
|
----------------------
|
|
AO INTEGRAL TECHNOLOGY
|
|
----------------------
|
|
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
|
|
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
|
|
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
|
|
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
|
|
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
|
|
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
|
|
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
|
|
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
|
|
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
|
|
|
|
--------------------
|
|
2 ELECTRON INTEGRALS
|
|
--------------------
|
|
|
|
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
|
|
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
|
|
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 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 = 1867
|
|
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2713
|
|
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3757
|
|
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 7134
|
|
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =12131
|
|
II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13698
|
|
II,JST,KST,LST = 14 1 1 1 NREC = 3 INTLOC = 7056
|
|
II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 1351
|
|
II,JST,KST,LST = 16 1 1 1 NREC = 4 INTLOC =11648
|
|
II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC = 440
|
|
II,JST,KST,LST = 18 1 1 1 NREC = 9 INTLOC =13304
|
|
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =11558
|
|
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 8011
|
|
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6556
|
|
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 7135
|
|
II,JST,KST,LST = 23 1 1 1 NREC = 29 INTLOC =12088
|
|
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC = 3942
|
|
II,JST,KST,LST = 25 1 1 1 NREC = 55 INTLOC =14595
|
|
II,JST,KST,LST = 26 1 1 1 NREC = 60 INTLOC = 763
|
|
II,JST,KST,LST = 27 1 1 1 NREC = 64 INTLOC = 7034
|
|
II,JST,KST,LST = 28 1 1 1 NREC = 69 INTLOC = 2250
|
|
II,JST,KST,LST = 29 1 1 1 NREC = 83 INTLOC = 5746
|
|
II,JST,KST,LST = 30 1 1 1 NREC = 99 INTLOC =10874
|
|
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 717
|
|
II,JST,KST,LST = 32 1 1 1 NREC = 146 INTLOC =12982
|
|
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 3979
|
|
II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 1015
|
|
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5405
|
|
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =11351
|
|
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =14733
|
|
II,JST,KST,LST = 38 1 1 1 NREC = 301 INTLOC = 6671
|
|
II,JST,KST,LST = 39 1 1 1 NREC = 315 INTLOC =12947
|
|
II,JST,KST,LST = 40 1 1 1 NREC = 354 INTLOC = 6571
|
|
II,JST,KST,LST = 41 1 1 1 NREC = 369 INTLOC = 6664
|
|
II,JST,KST,LST = 42 1 1 1 NREC = 386 INTLOC = 3915
|
|
II,JST,KST,LST = 43 1 1 1 NREC = 428 INTLOC =11135
|
|
II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC =12984
|
|
II,JST,KST,LST = 45 1 1 1 NREC = 465 INTLOC = 5609
|
|
II,JST,KST,LST = 46 1 1 1 NREC = 511 INTLOC = 5836
|
|
II,JST,KST,LST = 47 1 1 1 NREC = 531 INTLOC = 616
|
|
II,JST,KST,LST = 48 1 1 1 NREC = 553 INTLOC = 6483
|
|
SCHWARZ INEQUALITY TEST SKIPPED 27186 INTEGRAL BLOCKS.
|
|
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077450
|
|
606 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
|
|
...... END OF TWO-ELECTRON INTEGRALS .....
|
|
STEP CPU TIME = 2.44 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.88%
|
|
|
|
--------------------------
|
|
RHF SCF CALCULATION
|
|
--------------------------
|
|
|
|
NUCLEAR ENERGY = 208.2703084531
|
|
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 -261.9355886824 -261.9355886824 0.163592029 0.000000000 0.000000000 1.000000000
|
|
---------------START SECOND ORDER SCF---------------
|
|
2 1 0 -262.6020283834 -0.6664397010 0.085553437 0.065815753 0.000000000 0.000000000
|
|
3 2 0 -262.6489146496 -0.0468862663 0.046230696 0.034044504 0.000000000 0.000000000
|
|
4 3 0 -262.6690329423 -0.0201182927 0.009444920 0.004769674 0.000000000 0.000000000
|
|
5 4 0 -262.6697424850 -0.0007095427 0.003142913 0.002478743 0.000000000 0.000000000
|
|
6 5 0 -262.6698638447 -0.0001213596 0.000876637 0.000470747 0.000000000 0.000000000
|
|
7 6 0 -262.6698713260 -0.0000074813 0.000464642 0.000245808 0.000000000 0.000000000
|
|
8 7 0 -262.6698730656 -0.0000017396 0.000188475 0.000126246 0.000000000 0.000000000
|
|
9 8 0 -262.6698733752 -0.0000003096 0.000080433 0.000043388 0.000000000 0.000000000
|
|
10 9 0 -262.6698734468 -0.0000000717 0.000038896 0.000018376 0.000000000 0.000000000
|
|
11 10 0 -262.6698734548 -0.0000000080 0.000009960 0.000003943 0.000000000 0.000000000
|
|
12 11 0 -262.6698734553 -0.0000000005 0.000002892 0.000000827 0.000000000 0.000000000
|
|
13 12 0 -262.6698734554 -0.0000000000 0.000000441 0.000000181 0.000000000 0.000000000
|
|
14 13 0 -262.6698734554 -0.0000000000 0.000000126 0.000000059 0.000000000 0.000000000
|
|
|
|
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
|
|
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( 0.1 SEC/ITER)
|
|
TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL RHF ENERGY IS -262.6698734554 AFTER 14 ITERATIONS
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-15.6110 -15.6102 -11.2869 -11.2869 -11.2751
|
|
A A A A A
|
|
1 C 1 S -0.000032 -0.000141 0.031630 0.034650 0.707564
|
|
2 C 1 S -0.000080 -0.000237 0.000135 -0.000133 0.002990
|
|
3 C 1 S -0.000654 0.004049 -0.002179 0.001545 -0.005369
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y -0.000081 0.000046 -0.000036 -0.000131 0.000051
|
|
6 C 1 Z -0.000160 0.000043 -0.000066 -0.000076 -0.000014
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.000753 -0.002110 0.003302 0.000710 -0.000327
|
|
9 C 1 Z -0.000976 0.001610 0.000252 0.000392 -0.000936
|
|
10 C 1 XX -0.000015 -0.000034 0.000392 0.000188 -0.000208
|
|
11 C 1 YY 0.000155 -0.000094 -0.000200 0.000000 0.000047
|
|
12 C 1 ZZ -0.000140 0.000129 -0.000192 -0.000188 0.000161
|
|
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 0.000031 -0.000049 -0.000037 -0.000063 -0.000063
|
|
16 C 2 S -0.000032 0.000141 -0.031630 0.034650 0.707564
|
|
17 C 2 S -0.000080 0.000237 -0.000135 -0.000133 0.002990
|
|
18 C 2 S -0.000654 -0.004049 0.002179 0.001545 -0.005369
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y 0.000081 0.000046 -0.000036 0.000131 -0.000051
|
|
21 C 2 Z -0.000160 -0.000043 0.000066 -0.000076 -0.000014
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.000753 -0.002110 0.003302 -0.000710 0.000327
|
|
24 C 2 Z -0.000976 -0.001610 -0.000252 0.000392 -0.000936
|
|
25 C 2 XX -0.000015 0.000034 -0.000392 0.000188 -0.000208
|
|
26 C 2 YY 0.000155 0.000094 0.000200 0.000000 0.000047
|
|
27 C 2 ZZ -0.000140 -0.000129 0.000192 -0.000188 0.000161
|
|
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 -0.000031 -0.000049 -0.000037 0.000063 0.000063
|
|
31 C 3 S -0.000060 -0.000135 0.707875 0.707560 -0.035165
|
|
32 C 3 S -0.000203 -0.000145 0.003098 0.002782 -0.000438
|
|
33 C 3 S 0.003223 -0.003709 -0.003295 -0.003920 0.002363
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.000136 0.000074 -0.000214 -0.000084 0.000017
|
|
36 C 3 Z -0.000044 -0.000012 0.000229 0.000188 0.000041
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.002511 0.002373 -0.000716 -0.000526 -0.001035
|
|
39 C 3 Z 0.000932 -0.000765 0.002375 0.001469 -0.000902
|
|
40 C 3 XX -0.000057 -0.000168 -0.000559 -0.000590 0.000176
|
|
41 C 3 YY 0.000268 -0.000108 0.000160 0.000274 -0.000050
|
|
42 C 3 ZZ -0.000210 0.000276 0.000399 0.000316 -0.000126
|
|
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 0.000360 -0.000322 -0.000006 -0.000020 -0.000041
|
|
46 C 4 S -0.000060 0.000135 -0.707875 0.707560 -0.035165
|
|
47 C 4 S -0.000203 0.000145 -0.003098 0.002782 -0.000438
|
|
48 C 4 S 0.003223 0.003709 0.003295 -0.003920 0.002363
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.000136 0.000074 -0.000214 0.000084 -0.000017
|
|
51 C 4 Z -0.000044 0.000012 -0.000229 0.000188 0.000041
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y 0.002511 0.002373 -0.000716 0.000526 0.001035
|
|
54 C 4 Z 0.000932 0.000765 -0.002375 0.001469 -0.000902
|
|
55 C 4 XX -0.000057 0.000168 0.000559 -0.000590 0.000176
|
|
56 C 4 YY 0.000268 0.000108 -0.000160 0.000274 -0.000050
|
|
57 C 4 ZZ -0.000210 -0.000276 -0.000399 0.000316 -0.000126
|
|
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 -0.000360 -0.000322 -0.000006 0.000020 0.000041
|
|
61 N 5 S 0.708299 -0.708326 0.000033 -0.000066 0.000011
|
|
62 N 5 S 0.001942 -0.001898 0.000449 0.000278 -0.000008
|
|
63 N 5 S -0.005309 0.007402 -0.001790 -0.001209 -0.000164
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.000861 0.000759 0.000112 -0.000004 -0.000011
|
|
66 N 5 Z -0.001461 0.001432 -0.000105 -0.000043 0.000010
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.000261 -0.000993 -0.001241 -0.000534 0.000133
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69 N 5 Z 0.001842 -0.002397 0.001531 0.000538 0.000109
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70 N 5 XX -0.000000 0.000392 0.000260 0.000176 -0.000054
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71 N 5 YY -0.000200 -0.000437 -0.000135 -0.000048 0.000016
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72 N 5 ZZ 0.000201 0.000045 -0.000124 -0.000129 0.000038
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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 -0.000045 0.000128 0.000087 0.000166 -0.000008
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76 N 6 S 0.708299 0.708326 -0.000033 -0.000066 0.000011
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77 N 6 S 0.001942 0.001898 -0.000449 0.000278 -0.000008
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78 N 6 S -0.005309 -0.007402 0.001790 -0.001209 -0.000164
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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 0.000861 0.000759 0.000112 0.000004 0.000011
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81 N 6 Z -0.001461 -0.001432 0.000105 -0.000043 0.000010
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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 -0.000261 -0.000993 -0.001241 0.000534 -0.000133
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84 N 6 Z 0.001842 0.002397 -0.001531 0.000538 0.000109
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85 N 6 XX -0.000000 -0.000392 -0.000260 0.000176 -0.000054
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86 N 6 YY -0.000200 0.000437 0.000135 -0.000048 0.000016
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87 N 6 ZZ 0.000201 -0.000045 0.000124 -0.000129 0.000038
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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 0.000045 0.000128 0.000087 -0.000166 0.000008
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91 H 7 S -0.000053 0.000010 -0.000222 -0.000251 0.000076
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92 H 7 S 0.000740 -0.000491 0.000840 0.001077 0.000371
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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 0.000135 -0.000093 0.000358 0.000350 -0.000091
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95 H 7 Z -0.000161 0.000116 -0.000129 -0.000111 -0.000003
|
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96 H 8 S -0.000053 -0.000010 0.000222 -0.000251 0.000076
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97 H 8 S 0.000740 0.000491 -0.000840 0.001077 0.000371
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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 -0.000135 -0.000093 0.000358 -0.000350 0.000091
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100 H 8 Z -0.000161 -0.000116 0.000129 -0.000111 -0.000003
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101 H 9 S -0.000111 0.000051 0.000011 -0.000063 -0.000271
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102 H 9 S -0.000395 0.000642 -0.000336 0.000091 0.000783
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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 -0.000049 0.000097 -0.000135 -0.000063 0.000154
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105 H 9 Z 0.000017 -0.000024 0.000082 0.000077 -0.000243
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106 H 10 S -0.000111 -0.000051 -0.000011 -0.000063 -0.000271
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107 H 10 S -0.000395 -0.000642 0.000336 0.000091 0.000783
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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 0.000049 0.000097 -0.000135 0.000063 -0.000154
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110 H 10 Z 0.000017 0.000024 -0.000082 0.000077 -0.000243
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|
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6 7 8 9 10
|
|
-11.2738 -1.3449 -1.1162 -1.1140 -0.9015
|
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A A A A A
|
|
1 C 1 S 0.708225 -0.003271 0.006355 -0.019071 0.011363
|
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2 C 1 S 0.003539 0.059870 -0.075853 0.268301 -0.198819
|
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3 C 1 S -0.009606 0.031826 -0.050726 0.154904 -0.161956
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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 -0.000036 -0.008520 -0.047409 -0.069597 -0.132416
|
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6 C 1 Z 0.000004 0.033383 -0.050881 0.040173 -0.038391
|
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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 0.002034 -0.007944 0.004857 -0.021898 -0.039671
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9 C 1 Z -0.001914 0.014766 -0.018813 0.011876 -0.039167
|
|
10 C 1 XX -0.000720 -0.003841 0.003970 -0.011873 0.005021
|
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11 C 1 YY 0.000339 -0.000993 0.007850 0.015381 0.004917
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12 C 1 ZZ 0.000381 0.004834 -0.011819 -0.003508 -0.009938
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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 -0.000280 0.002248 -0.008238 0.004608 -0.011415
|
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16 C 2 S -0.708225 -0.003271 -0.006355 -0.019071 -0.011363
|
|
17 C 2 S -0.003539 0.059870 0.075853 0.268301 0.198819
|
|
18 C 2 S 0.009606 0.031826 0.050726 0.154904 0.161956
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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 -0.000036 0.008520 -0.047409 0.069597 -0.132416
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21 C 2 Z -0.000004 0.033383 0.050881 0.040173 0.038391
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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 0.002034 0.007944 0.004857 0.021898 -0.039671
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24 C 2 Z 0.001914 0.014766 0.018813 0.011876 0.039167
|
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25 C 2 XX 0.000720 -0.003841 -0.003970 -0.011873 -0.005021
|
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26 C 2 YY -0.000339 -0.000993 -0.007850 0.015381 -0.004917
|
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27 C 2 ZZ -0.000381 0.004834 0.011819 -0.003508 0.009938
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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 -0.000280 -0.002248 -0.008238 -0.004608 -0.011415
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31 C 3 S -0.031888 -0.008214 0.015236 -0.005160 0.003974
|
|
32 C 3 S -0.000313 0.129918 -0.231139 0.111535 -0.076322
|
|
33 C 3 S 0.002727 0.024512 -0.123135 0.067621 -0.040426
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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 0.000002 -0.061960 0.048881 -0.028892 -0.022065
|
|
36 C 3 Z 0.000048 0.053759 -0.065622 -0.100324 0.216179
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|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.001310 0.012861 0.022392 -0.005938 -0.006430
|
|
39 C 3 Z -0.000616 -0.005550 0.012293 -0.027673 0.041148
|
|
40 C 3 XX 0.000297 -0.006972 0.011125 -0.005606 0.001471
|
|
41 C 3 YY -0.000208 -0.001125 0.005324 -0.000795 0.000225
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42 C 3 ZZ -0.000089 0.008097 -0.016449 0.006401 -0.001696
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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 -0.000159 -0.014090 0.011386 0.017476 -0.019548
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46 C 4 S 0.031888 -0.008214 -0.015236 -0.005160 -0.003974
|
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47 C 4 S 0.000313 0.129918 0.231139 0.111535 0.076322
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|
48 C 4 S -0.002727 0.024512 0.123135 0.067621 0.040426
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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 0.000002 0.061960 0.048881 0.028892 -0.022065
|
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51 C 4 Z -0.000048 0.053759 0.065622 -0.100324 -0.216179
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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 -0.001310 -0.012861 0.022392 0.005938 -0.006430
|
|
54 C 4 Z 0.000616 -0.005550 -0.012293 -0.027673 -0.041148
|
|
55 C 4 XX -0.000297 -0.006972 -0.011125 -0.005606 -0.001471
|
|
56 C 4 YY 0.000208 -0.001125 -0.005324 -0.000795 -0.000225
|
|
57 C 4 ZZ 0.000089 0.008097 0.016449 0.006401 0.001696
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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 -0.000159 0.014090 0.011386 -0.017476 -0.019548
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61 N 5 S 0.000070 -0.010250 0.004655 0.001939 -0.000160
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62 N 5 S 0.000112 0.279129 -0.200341 -0.113172 0.158235
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63 N 5 S -0.000928 0.238067 -0.197287 -0.099201 0.168749
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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 -0.000009 -0.087866 -0.096262 0.066991 0.077394
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66 N 5 Z -0.000005 -0.069617 0.094792 -0.026019 -0.032711
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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 0.000291 -0.020464 -0.038220 0.023205 0.027845
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69 N 5 Z 0.000249 -0.036662 0.041723 -0.004525 -0.007991
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|
70 N 5 XX -0.000017 -0.014873 0.004397 0.003745 -0.000653
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|
71 N 5 YY -0.000025 0.015799 0.010769 -0.012256 -0.003815
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72 N 5 ZZ 0.000042 -0.000925 -0.015166 0.008511 0.004468
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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 0.000018 0.001280 0.012642 -0.001790 -0.007023
|
|
76 N 6 S -0.000070 -0.010250 -0.004655 0.001939 0.000160
|
|
77 N 6 S -0.000112 0.279129 0.200341 -0.113172 -0.158235
|
|
78 N 6 S 0.000928 0.238067 0.197287 -0.099201 -0.168749
|
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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 -0.000009 0.087866 -0.096262 -0.066991 0.077394
|
|
81 N 6 Z 0.000005 -0.069617 -0.094792 -0.026019 0.032711
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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83 N 6 Y 0.000291 0.020464 -0.038220 -0.023205 0.027845
|
|
84 N 6 Z -0.000249 -0.036662 -0.041723 -0.004525 0.007991
|
|
85 N 6 XX 0.000017 -0.014873 -0.004397 0.003745 0.000653
|
|
86 N 6 YY 0.000025 0.015799 -0.010769 -0.012256 0.003815
|
|
87 N 6 ZZ -0.000042 -0.000925 0.015166 0.008511 -0.004468
|
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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 0.000018 -0.001280 0.012642 0.001790 -0.007023
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91 H 7 S 0.000175 0.025164 -0.083474 0.031051 -0.046014
|
|
92 H 7 S 0.000306 -0.006140 -0.011273 0.000300 -0.003978
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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 -0.000122 -0.006264 0.013340 -0.004446 0.005329
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95 H 7 Z 0.000017 0.002342 -0.000557 -0.003403 0.004768
|
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96 H 8 S -0.000175 0.025164 0.083474 0.031051 0.046014
|
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97 H 8 S -0.000306 -0.006140 0.011273 0.000300 0.003978
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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 -0.000122 0.006264 0.013340 0.004446 0.005329
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100 H 8 Z -0.000017 0.002342 0.000557 -0.003403 -0.004768
|
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101 H 9 S -0.000574 0.010709 -0.027930 0.089610 -0.135865
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|
102 H 9 S 0.000154 0.003826 -0.006472 0.005585 -0.023447
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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 0.000268 -0.000488 -0.000140 -0.008828 0.007225
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105 H 9 Z -0.000458 0.001828 -0.004850 0.011777 -0.015566
|
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106 H 10 S 0.000574 0.010709 0.027930 0.089610 0.135865
|
|
107 H 10 S -0.000154 0.003826 0.006472 0.005585 0.023447
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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 0.000268 0.000488 -0.000140 0.008828 0.007225
|
|
110 H 10 Z 0.000458 0.001828 0.004850 0.011777 0.015566
|
|
|
|
11 12 13 14 15
|
|
-0.8865 -0.7298 -0.6968 -0.6660 -0.6002
|
|
A A A A A
|
|
1 C 1 S 0.007695 0.003965 -0.000432 0.006174 -0.002666
|
|
2 C 1 S -0.111884 -0.010981 0.016114 -0.112513 -0.001698
|
|
3 C 1 S -0.109567 -0.025969 -0.008236 -0.159381 -0.003940
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.118973 -0.125976 -0.202303 -0.061789 0.020063
|
|
6 C 1 Z 0.102668 0.200960 -0.180387 0.100054 -0.263625
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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8 C 1 Y 0.037024 -0.041752 -0.072413 -0.010635 0.033478
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9 C 1 Z 0.008618 0.072883 -0.068762 0.008467 -0.090090
|
|
10 C 1 XX 0.003102 -0.001215 0.001116 -0.000695 0.000754
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|
11 C 1 YY -0.013255 -0.000536 0.007626 0.012274 0.007231
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|
12 C 1 ZZ 0.010153 0.001751 -0.008741 -0.011580 -0.007985
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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 0.003429 -0.004742 -0.006445 0.021817 -0.029020
|
|
16 C 2 S 0.007695 0.003965 -0.000432 -0.006174 0.002666
|
|
17 C 2 S -0.111884 -0.010981 0.016114 0.112513 0.001698
|
|
18 C 2 S -0.109567 -0.025969 -0.008236 0.159381 0.003940
|
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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 -0.118973 0.125976 0.202303 -0.061789 0.020063
|
|
21 C 2 Z 0.102668 0.200960 -0.180387 -0.100054 0.263625
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.037024 0.041752 0.072413 -0.010635 0.033478
|
|
24 C 2 Z 0.008618 0.072883 -0.068762 -0.008467 0.090090
|
|
25 C 2 XX 0.003102 -0.001215 0.001116 0.000695 -0.000754
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26 C 2 YY -0.013255 -0.000536 0.007626 -0.012274 -0.007231
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27 C 2 ZZ 0.010153 0.001751 -0.008741 0.011580 0.007985
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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 -0.003429 0.004742 0.006445 0.021817 -0.029020
|
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31 C 3 S -0.007707 0.004017 0.002101 -0.005053 -0.001474
|
|
32 C 3 S 0.210076 -0.008611 -0.038203 0.108437 -0.074738
|
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33 C 3 S 0.173964 -0.037290 -0.021286 0.124544 -0.073116
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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 0.044309 -0.202954 -0.044091 0.219335 0.229463
|
|
36 C 3 Z 0.056352 -0.024017 0.272198 -0.033269 0.121536
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y -0.016610 -0.060015 -0.023337 0.063511 0.091607
|
|
39 C 3 Z -0.005798 -0.002231 0.063647 -0.034509 0.048500
|
|
40 C 3 XX -0.006242 -0.003853 -0.002652 0.002723 0.001108
|
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41 C 3 YY -0.002742 0.006871 -0.003981 0.018957 -0.000010
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42 C 3 ZZ 0.008984 -0.003019 0.006633 -0.021680 -0.001098
|
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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 -0.005137 0.002668 -0.015067 0.010529 -0.006645
|
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46 C 4 S -0.007707 0.004017 0.002101 0.005053 0.001474
|
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47 C 4 S 0.210076 -0.008611 -0.038203 -0.108437 0.074738
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48 C 4 S 0.173964 -0.037290 -0.021286 -0.124544 0.073116
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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 -0.044309 0.202954 0.044091 0.219335 0.229463
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51 C 4 Z 0.056352 -0.024017 0.272198 0.033269 -0.121536
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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 0.016610 0.060015 0.023337 0.063511 0.091607
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54 C 4 Z -0.005798 -0.002231 0.063647 0.034509 -0.048500
|
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55 C 4 XX -0.006242 -0.003853 -0.002652 -0.002723 -0.001108
|
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56 C 4 YY -0.002742 0.006871 -0.003981 -0.018957 0.000010
|
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57 C 4 ZZ 0.008984 -0.003019 0.006633 0.021680 0.001098
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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 0.005137 -0.002668 0.015067 0.010529 -0.006645
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61 N 5 S -0.000976 -0.000761 -0.001071 -0.000850 0.000581
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62 N 5 S -0.065831 -0.054801 0.016093 -0.113032 0.041460
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63 N 5 S -0.075805 -0.083287 0.015642 -0.149103 0.060683
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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 0.199725 -0.030121 0.231135 -0.032993 0.043714
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66 N 5 Z -0.118308 -0.136764 -0.139250 0.016830 0.096821
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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 0.076373 -0.022897 0.098983 -0.000459 0.031353
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69 N 5 Z -0.036985 -0.071854 -0.053897 -0.006644 0.057279
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70 N 5 XX 0.002201 -0.004740 0.001664 -0.002630 0.002772
|
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71 N 5 YY -0.018656 -0.007143 -0.016133 0.009499 0.008209
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72 N 5 ZZ 0.016455 0.011883 0.014469 -0.006868 -0.010981
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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 -0.008177 0.010305 -0.006389 -0.002397 -0.000651
|
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76 N 6 S -0.000976 -0.000761 -0.001071 0.000850 -0.000581
|
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77 N 6 S -0.065831 -0.054801 0.016093 0.113032 -0.041460
|
|
78 N 6 S -0.075805 -0.083287 0.015642 0.149103 -0.060683
|
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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 -0.199725 0.030121 -0.231135 -0.032993 0.043714
|
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81 N 6 Z -0.118308 -0.136764 -0.139250 -0.016830 -0.096821
|
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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 -0.076373 0.022897 -0.098983 -0.000459 0.031353
|
|
84 N 6 Z -0.036985 -0.071854 -0.053897 0.006644 -0.057279
|
|
85 N 6 XX 0.002201 -0.004740 0.001664 0.002630 -0.002772
|
|
86 N 6 YY -0.018656 -0.007143 -0.016133 -0.009499 -0.008209
|
|
87 N 6 ZZ 0.016455 0.011883 0.014469 0.006868 0.010981
|
|
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 0.008177 -0.010305 0.006389 -0.002397 -0.000651
|
|
91 H 7 S 0.143949 -0.155899 -0.045432 0.248858 0.151156
|
|
92 H 7 S 0.026710 -0.037208 -0.006800 0.075883 0.049330
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y -0.016499 0.014464 0.004489 -0.018760 -0.010359
|
|
95 H 7 Z -0.001199 0.001235 0.005090 -0.003781 0.001175
|
|
96 H 8 S 0.143949 -0.155899 -0.045432 -0.248858 -0.151156
|
|
97 H 8 S 0.026710 -0.037208 -0.006800 -0.075883 -0.049330
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y 0.016499 -0.014464 -0.004489 -0.018760 -0.010359
|
|
100 H 8 Z -0.001199 0.001235 0.005090 0.003781 -0.001175
|
|
101 H 9 S -0.079469 -0.185160 0.045965 -0.178942 0.211083
|
|
102 H 9 S -0.017301 -0.041107 0.010757 -0.066987 0.079754
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.008092 0.008076 -0.005722 0.006630 -0.011590
|
|
105 H 9 Z -0.006418 -0.013634 0.001036 -0.011235 0.007803
|
|
106 H 10 S -0.079469 -0.185160 0.045965 0.178942 -0.211083
|
|
107 H 10 S -0.017301 -0.041107 0.010757 0.066987 -0.079754
|
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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 -0.008092 -0.008076 0.005722 0.006630 -0.011590
|
|
110 H 10 Z -0.006418 -0.013634 0.001036 0.011235 -0.007803
|
|
|
|
16 17 18 19 20
|
|
-0.5874 -0.5744 -0.4764 -0.4028 -0.4024
|
|
A A A A A
|
|
1 C 1 S 0.000795 0.000000 0.001156 0.000313 0.000000
|
|
2 C 1 S 0.033410 0.000000 -0.022831 0.030108 0.000000
|
|
3 C 1 S 0.035592 0.000000 -0.064614 0.019559 0.000000
|
|
4 C 1 X 0.000000 0.161095 0.000000 0.000000 0.315448
|
|
5 C 1 Y -0.290284 0.000000 -0.149738 0.027845 0.000000
|
|
6 C 1 Z 0.095473 0.000000 -0.090501 0.118512 0.000000
|
|
7 C 1 X 0.000000 0.089431 0.000000 0.000000 0.237374
|
|
8 C 1 Y -0.096866 0.000000 -0.093944 0.100183 0.000000
|
|
9 C 1 Z 0.040989 0.000000 -0.033325 0.093660 0.000000
|
|
10 C 1 XX -0.000697 0.000000 0.000135 0.000396 0.000000
|
|
11 C 1 YY 0.019709 0.000000 0.011368 0.001926 0.000000
|
|
12 C 1 ZZ -0.019012 0.000000 -0.011503 -0.002322 0.000000
|
|
13 C 1 XY 0.000000 -0.006367 0.000000 0.000000 -0.020986
|
|
14 C 1 XZ 0.000000 0.012947 0.000000 0.000000 0.007287
|
|
15 C 1 YZ 0.003469 0.000000 0.005026 0.016276 0.000000
|
|
16 C 2 S 0.000795 0.000000 0.001156 -0.000313 0.000000
|
|
17 C 2 S 0.033410 0.000000 -0.022831 -0.030108 0.000000
|
|
18 C 2 S 0.035592 0.000000 -0.064614 -0.019559 0.000000
|
|
19 C 2 X 0.000000 0.161095 0.000000 0.000000 0.315448
|
|
20 C 2 Y 0.290284 0.000000 0.149738 0.027845 0.000000
|
|
21 C 2 Z 0.095473 0.000000 -0.090501 -0.118512 0.000000
|
|
22 C 2 X 0.000000 0.089431 0.000000 0.000000 0.237374
|
|
23 C 2 Y 0.096866 0.000000 0.093944 0.100183 0.000000
|
|
24 C 2 Z 0.040989 0.000000 -0.033325 -0.093660 0.000000
|
|
25 C 2 XX -0.000697 0.000000 0.000135 -0.000396 0.000000
|
|
26 C 2 YY 0.019709 0.000000 0.011368 -0.001926 0.000000
|
|
27 C 2 ZZ -0.019012 0.000000 -0.011503 0.002322 0.000000
|
|
28 C 2 XY 0.000000 0.006367 0.000000 0.000000 0.020986
|
|
29 C 2 XZ 0.000000 0.012947 0.000000 0.000000 0.007287
|
|
30 C 2 YZ -0.003469 0.000000 -0.005026 0.016276 0.000000
|
|
31 C 3 S -0.001655 0.000000 -0.000804 -0.004303 0.000000
|
|
32 C 3 S -0.005271 0.000000 0.010865 -0.071967 0.000000
|
|
33 C 3 S 0.009440 0.000000 -0.011557 -0.064335 0.000000
|
|
34 C 3 X 0.000000 0.205199 0.000000 0.000000 0.045708
|
|
35 C 3 Y 0.146456 0.000000 0.152463 0.054888 0.000000
|
|
36 C 3 Z -0.011773 0.000000 0.057835 -0.206730 0.000000
|
|
37 C 3 X 0.000000 0.119272 0.000000 0.000000 0.014395
|
|
38 C 3 Y 0.048036 0.000000 0.103308 -0.013592 0.000000
|
|
39 C 3 Z 0.021618 0.000000 -0.039168 0.013801 0.000000
|
|
40 C 3 XX 0.002786 0.000000 0.000974 0.000534 0.000000
|
|
41 C 3 YY 0.008835 0.000000 0.032405 -0.011114 0.000000
|
|
42 C 3 ZZ -0.011620 0.000000 -0.033380 0.010581 0.000000
|
|
43 C 3 XY 0.000000 -0.019074 0.000000 0.000000 -0.001101
|
|
44 C 3 XZ 0.000000 0.008166 0.000000 0.000000 -0.030971
|
|
45 C 3 YZ 0.020348 0.000000 -0.007022 0.018331 0.000000
|
|
46 C 4 S -0.001655 0.000000 -0.000804 0.004303 0.000000
|
|
47 C 4 S -0.005271 0.000000 0.010865 0.071967 0.000000
|
|
48 C 4 S 0.009440 0.000000 -0.011557 0.064335 0.000000
|
|
49 C 4 X 0.000000 0.205199 0.000000 0.000000 0.045708
|
|
50 C 4 Y -0.146456 0.000000 -0.152463 0.054888 0.000000
|
|
51 C 4 Z -0.011773 0.000000 0.057835 0.206730 0.000000
|
|
52 C 4 X 0.000000 0.119272 0.000000 0.000000 0.014395
|
|
53 C 4 Y -0.048036 0.000000 -0.103308 -0.013592 0.000000
|
|
54 C 4 Z 0.021618 0.000000 -0.039168 -0.013801 0.000000
|
|
55 C 4 XX 0.002786 0.000000 0.000974 -0.000534 0.000000
|
|
56 C 4 YY 0.008835 0.000000 0.032405 0.011114 0.000000
|
|
57 C 4 ZZ -0.011620 0.000000 -0.033380 -0.010581 0.000000
|
|
58 C 4 XY 0.000000 0.019074 0.000000 0.000000 0.001101
|
|
59 C 4 XZ 0.000000 0.008166 0.000000 0.000000 -0.030971
|
|
60 C 4 YZ -0.020348 0.000000 0.007022 0.018331 0.000000
|
|
61 N 5 S 0.002879 0.000000 -0.000766 0.004372 0.000000
|
|
62 N 5 S 0.039590 0.000000 -0.073593 0.152562 0.000000
|
|
63 N 5 S 0.057631 0.000000 -0.104216 0.233809 0.000000
|
|
64 N 5 X 0.000000 0.278375 0.000000 0.000000 -0.237743
|
|
65 N 5 Y 0.058166 0.000000 -0.293539 0.063975 0.000000
|
|
66 N 5 Z 0.217521 0.000000 -0.203121 0.367779 0.000000
|
|
67 N 5 X 0.000000 0.183355 0.000000 0.000000 -0.193412
|
|
68 N 5 Y 0.039226 0.000000 -0.166741 0.056269 0.000000
|
|
69 N 5 Z 0.134938 0.000000 -0.178859 0.305862 0.000000
|
|
70 N 5 XX 0.007235 0.000000 -0.013964 0.013258 0.000000
|
|
71 N 5 YY 0.005170 0.000000 0.017283 0.003486 0.000000
|
|
72 N 5 ZZ -0.012405 0.000000 -0.003319 -0.016745 0.000000
|
|
73 N 5 XY 0.000000 -0.015516 0.000000 0.000000 0.018971
|
|
74 N 5 XZ 0.000000 -0.020811 0.000000 0.000000 0.008536
|
|
75 N 5 YZ -0.014944 0.000000 0.017494 0.013739 0.000000
|
|
76 N 6 S 0.002879 0.000000 -0.000766 -0.004372 0.000000
|
|
77 N 6 S 0.039590 0.000000 -0.073593 -0.152562 0.000000
|
|
78 N 6 S 0.057631 0.000000 -0.104216 -0.233809 0.000000
|
|
79 N 6 X 0.000000 0.278375 0.000000 0.000000 -0.237743
|
|
80 N 6 Y -0.058166 0.000000 0.293539 0.063975 0.000000
|
|
81 N 6 Z 0.217521 0.000000 -0.203121 -0.367779 0.000000
|
|
82 N 6 X 0.000000 0.183355 0.000000 0.000000 -0.193412
|
|
83 N 6 Y -0.039226 0.000000 0.166741 0.056269 0.000000
|
|
84 N 6 Z 0.134938 0.000000 -0.178859 -0.305862 0.000000
|
|
85 N 6 XX 0.007235 0.000000 -0.013964 -0.013258 0.000000
|
|
86 N 6 YY 0.005170 0.000000 0.017283 -0.003486 0.000000
|
|
87 N 6 ZZ -0.012405 0.000000 -0.003319 0.016745 0.000000
|
|
88 N 6 XY 0.000000 0.015516 0.000000 0.000000 -0.018971
|
|
89 N 6 XZ 0.000000 -0.020811 0.000000 0.000000 0.008536
|
|
90 N 6 YZ 0.014944 0.000000 -0.017494 0.013739 0.000000
|
|
91 H 7 S 0.125755 0.000000 0.184762 -0.024203 0.000000
|
|
92 H 7 S 0.051643 0.000000 0.076809 0.008739 0.000000
|
|
93 H 7 X 0.000000 0.006513 0.000000 0.000000 0.002164
|
|
94 H 7 Y -0.007511 0.000000 -0.009047 0.001743 0.000000
|
|
95 H 7 Z -0.004300 0.000000 0.002103 -0.008417 0.000000
|
|
96 H 8 S 0.125755 0.000000 0.184762 0.024203 0.000000
|
|
97 H 8 S 0.051643 0.000000 0.076809 -0.008739 0.000000
|
|
98 H 8 X 0.000000 0.006513 0.000000 0.000000 0.002164
|
|
99 H 8 Y 0.007511 0.000000 0.009047 0.001743 0.000000
|
|
100 H 8 Z -0.004300 0.000000 0.002103 0.008417 0.000000
|
|
101 H 9 S -0.191844 0.000000 -0.023472 -0.083871 0.000000
|
|
102 H 9 S -0.076124 0.000000 -0.005708 -0.063712 0.000000
|
|
103 H 9 X 0.000000 0.005306 0.000000 0.000000 0.011548
|
|
104 H 9 Y 0.000945 0.000000 -0.003961 0.002005 0.000000
|
|
105 H 9 Z -0.013518 0.000000 -0.003534 -0.001506 0.000000
|
|
106 H 10 S -0.191844 0.000000 -0.023472 0.083871 0.000000
|
|
107 H 10 S -0.076124 0.000000 -0.005708 0.063712 0.000000
|
|
108 H 10 X 0.000000 0.005306 0.000000 0.000000 0.011548
|
|
109 H 10 Y -0.000945 0.000000 0.003961 0.002005 0.000000
|
|
110 H 10 Z -0.013518 0.000000 -0.003534 0.001506 0.000000
|
|
|
|
21 22 23 24 25
|
|
-0.3824 0.0908 0.1172 0.1751 0.2081
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.000000 0.000000 0.026788 -0.018930
|
|
2 C 1 S 0.000000 0.000000 0.000000 -0.043656 0.036593
|
|
3 C 1 S 0.000000 0.000000 0.000000 -0.926454 0.822025
|
|
4 C 1 X -0.140198 0.279719 -0.160032 0.000000 0.000000
|
|
5 C 1 Y 0.000000 0.000000 0.000000 -0.077832 0.050363
|
|
6 C 1 Z 0.000000 0.000000 0.000000 0.134773 -0.090458
|
|
7 C 1 X -0.104457 0.523031 -0.288904 0.000000 0.000000
|
|
8 C 1 Y 0.000000 0.000000 0.000000 -0.327936 0.171099
|
|
9 C 1 Z 0.000000 0.000000 0.000000 0.465960 -0.624769
|
|
10 C 1 XX 0.000000 0.000000 0.000000 0.006691 -0.005203
|
|
11 C 1 YY 0.000000 0.000000 0.000000 -0.006236 -0.000369
|
|
12 C 1 ZZ 0.000000 0.000000 0.000000 -0.000455 0.005572
|
|
13 C 1 XY -0.017711 0.023427 0.027910 0.000000 0.000000
|
|
14 C 1 XZ -0.018617 0.005044 0.025703 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 0.000000 0.000000 -0.004418 -0.009719
|
|
16 C 2 S 0.000000 0.000000 0.000000 0.026788 0.018930
|
|
17 C 2 S 0.000000 0.000000 0.000000 -0.043656 -0.036593
|
|
18 C 2 S 0.000000 0.000000 0.000000 -0.926454 -0.822025
|
|
19 C 2 X 0.140198 -0.279719 -0.160032 0.000000 0.000000
|
|
20 C 2 Y 0.000000 0.000000 0.000000 0.077832 0.050363
|
|
21 C 2 Z 0.000000 0.000000 0.000000 0.134773 0.090458
|
|
22 C 2 X 0.104457 -0.523031 -0.288904 0.000000 0.000000
|
|
23 C 2 Y 0.000000 0.000000 0.000000 0.327936 0.171099
|
|
24 C 2 Z 0.000000 0.000000 0.000000 0.465960 0.624769
|
|
25 C 2 XX 0.000000 0.000000 0.000000 0.006691 0.005203
|
|
26 C 2 YY 0.000000 0.000000 0.000000 -0.006236 0.000369
|
|
27 C 2 ZZ 0.000000 0.000000 0.000000 -0.000455 -0.005572
|
|
28 C 2 XY -0.017711 0.023427 -0.027910 0.000000 0.000000
|
|
29 C 2 XZ 0.018617 -0.005044 0.025703 0.000000 0.000000
|
|
30 C 2 YZ 0.000000 0.000000 0.000000 0.004418 -0.009719
|
|
31 C 3 S 0.000000 0.000000 0.000000 0.016470 -0.019021
|
|
32 C 3 S 0.000000 0.000000 0.000000 -0.025167 0.031408
|
|
33 C 3 S 0.000000 0.000000 0.000000 -0.509887 0.950020
|
|
34 C 3 X -0.322339 0.029948 0.329823 0.000000 0.000000
|
|
35 C 3 Y 0.000000 0.000000 0.000000 -0.087867 0.144090
|
|
36 C 3 Z 0.000000 0.000000 0.000000 0.007333 0.032391
|
|
37 C 3 X -0.250686 -0.014069 0.550405 0.000000 0.000000
|
|
38 C 3 Y 0.000000 0.000000 0.000000 -0.187535 0.636412
|
|
39 C 3 Z 0.000000 0.000000 0.000000 -0.057735 0.180404
|
|
40 C 3 XX 0.000000 0.000000 0.000000 0.007245 -0.007865
|
|
41 C 3 YY 0.000000 0.000000 0.000000 0.002188 0.006541
|
|
42 C 3 ZZ 0.000000 0.000000 0.000000 -0.009432 0.001325
|
|
43 C 3 XY 0.016608 0.005273 0.010594 0.000000 0.000000
|
|
44 C 3 XZ -0.007968 -0.045617 0.000463 0.000000 0.000000
|
|
45 C 3 YZ 0.000000 0.000000 0.000000 0.003937 0.006854
|
|
46 C 4 S 0.000000 0.000000 0.000000 0.016470 0.019021
|
|
47 C 4 S 0.000000 0.000000 0.000000 -0.025167 -0.031408
|
|
48 C 4 S 0.000000 0.000000 0.000000 -0.509887 -0.950020
|
|
49 C 4 X 0.322339 -0.029948 0.329823 0.000000 0.000000
|
|
50 C 4 Y 0.000000 0.000000 0.000000 0.087867 0.144090
|
|
51 C 4 Z 0.000000 0.000000 0.000000 0.007333 -0.032391
|
|
52 C 4 X 0.250686 0.014069 0.550405 0.000000 0.000000
|
|
53 C 4 Y 0.000000 0.000000 0.000000 0.187535 0.636412
|
|
54 C 4 Z 0.000000 0.000000 0.000000 -0.057735 -0.180404
|
|
55 C 4 XX 0.000000 0.000000 0.000000 0.007245 0.007865
|
|
56 C 4 YY 0.000000 0.000000 0.000000 0.002188 -0.006541
|
|
57 C 4 ZZ 0.000000 0.000000 0.000000 -0.009432 -0.001325
|
|
58 C 4 XY 0.016608 0.005273 -0.010594 0.000000 0.000000
|
|
59 C 4 XZ 0.007968 0.045617 0.000463 0.000000 0.000000
|
|
60 C 4 YZ 0.000000 0.000000 0.000000 -0.003937 0.006854
|
|
61 N 5 S 0.000000 0.000000 0.000000 -0.002896 -0.001393
|
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62 N 5 S 0.000000 0.000000 0.000000 -0.022869 -0.027667
|
|
63 N 5 S 0.000000 0.000000 0.000000 0.012083 -0.035111
|
|
64 N 5 X -0.205612 -0.293321 -0.171548 0.000000 0.000000
|
|
65 N 5 Y 0.000000 0.000000 0.000000 0.011699 0.041897
|
|
66 N 5 Z 0.000000 0.000000 0.000000 0.032837 0.012924
|
|
67 N 5 X -0.156778 -0.359451 -0.266013 0.000000 0.000000
|
|
68 N 5 Y 0.000000 0.000000 0.000000 0.047509 -0.093321
|
|
69 N 5 Z 0.000000 0.000000 0.000000 0.048862 0.020444
|
|
70 N 5 XX 0.000000 0.000000 0.000000 0.001919 -0.003773
|
|
71 N 5 YY 0.000000 0.000000 0.000000 -0.004349 0.010618
|
|
72 N 5 ZZ 0.000000 0.000000 0.000000 0.002430 -0.006844
|
|
73 N 5 XY -0.012766 -0.010463 0.026314 0.000000 0.000000
|
|
74 N 5 XZ 0.021175 0.010621 -0.009628 0.000000 0.000000
|
|
75 N 5 YZ 0.000000 0.000000 0.000000 0.001751 -0.002691
|
|
76 N 6 S 0.000000 0.000000 0.000000 -0.002896 0.001393
|
|
77 N 6 S 0.000000 0.000000 0.000000 -0.022869 0.027667
|
|
78 N 6 S 0.000000 0.000000 0.000000 0.012083 0.035111
|
|
79 N 6 X 0.205612 0.293321 -0.171548 0.000000 0.000000
|
|
80 N 6 Y 0.000000 0.000000 0.000000 -0.011699 0.041897
|
|
81 N 6 Z 0.000000 0.000000 0.000000 0.032837 -0.012924
|
|
82 N 6 X 0.156778 0.359451 -0.266013 0.000000 0.000000
|
|
83 N 6 Y 0.000000 0.000000 0.000000 -0.047509 -0.093321
|
|
84 N 6 Z 0.000000 0.000000 0.000000 0.048862 -0.020444
|
|
85 N 6 XX 0.000000 0.000000 0.000000 0.001919 0.003773
|
|
86 N 6 YY 0.000000 0.000000 0.000000 -0.004349 -0.010618
|
|
87 N 6 ZZ 0.000000 0.000000 0.000000 0.002430 0.006844
|
|
88 N 6 XY -0.012766 -0.010463 -0.026314 0.000000 0.000000
|
|
89 N 6 XZ -0.021175 -0.010621 -0.009628 0.000000 0.000000
|
|
90 N 6 YZ 0.000000 0.000000 0.000000 -0.001751 -0.002691
|
|
91 H 7 S 0.000000 0.000000 0.000000 0.017147 -0.010422
|
|
92 H 7 S 0.000000 0.000000 0.000000 0.615682 -1.262712
|
|
93 H 7 X -0.011138 0.003402 0.017677 0.000000 0.000000
|
|
94 H 7 Y 0.000000 0.000000 0.000000 -0.007175 0.018206
|
|
95 H 7 Z 0.000000 0.000000 0.000000 0.001267 0.003174
|
|
96 H 8 S 0.000000 0.000000 0.000000 0.017147 0.010422
|
|
97 H 8 S 0.000000 0.000000 0.000000 0.615682 1.262712
|
|
98 H 8 X 0.011138 -0.003402 0.017677 0.000000 0.000000
|
|
99 H 8 Y 0.000000 0.000000 0.000000 0.007175 0.018206
|
|
100 H 8 Z 0.000000 0.000000 0.000000 0.001267 -0.003174
|
|
101 H 9 S 0.000000 0.000000 0.000000 0.033803 -0.002186
|
|
102 H 9 S 0.000000 0.000000 0.000000 1.285262 -1.120414
|
|
103 H 9 X -0.005133 0.013954 -0.009342 0.000000 0.000000
|
|
104 H 9 Y 0.000000 0.000000 0.000000 -0.007482 0.008660
|
|
105 H 9 Z 0.000000 0.000000 0.000000 0.012872 -0.013466
|
|
106 H 10 S 0.000000 0.000000 0.000000 0.033803 0.002186
|
|
107 H 10 S 0.000000 0.000000 0.000000 1.285262 1.120414
|
|
108 H 10 X 0.005133 -0.013954 -0.009342 0.000000 0.000000
|
|
109 H 10 Y 0.000000 0.000000 0.000000 0.007482 0.008660
|
|
110 H 10 Z 0.000000 0.000000 0.000000 0.012872 0.013466
|
|
|
|
26 27 28 29 30
|
|
0.2340 0.2456 0.3268 0.3741 0.3970
|
|
A A A A A
|
|
1 C 1 S -0.011270 -0.010223 0.000000 -0.052299 0.001850
|
|
2 C 1 S 0.036695 -0.127886 0.000000 0.011009 -0.090383
|
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3 C 1 S 0.693446 0.380845 0.000000 2.462252 -0.586983
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4 C 1 X 0.000000 0.000000 0.236890 0.000000 0.000000
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5 C 1 Y 0.057219 -0.028976 0.000000 -0.102425 0.080961
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6 C 1 Z -0.041295 0.072746 0.000000 0.073465 -0.066043
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7 C 1 X 0.000000 0.000000 0.724163 0.000000 0.000000
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8 C 1 Y 0.510742 -0.840923 0.000000 -1.080180 -0.103291
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9 C 1 Z -0.360089 1.449546 0.000000 0.961352 -0.987268
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10 C 1 XX -0.001981 -0.018642 0.000000 -0.023568 0.015143
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11 C 1 YY 0.001069 0.018660 0.000000 -0.001785 -0.034204
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12 C 1 ZZ 0.000912 -0.000018 0.000000 0.025353 0.019061
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13 C 1 XY 0.000000 0.000000 0.008571 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.015943 0.000000 0.000000
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15 C 1 YZ -0.015477 0.012581 0.000000 0.001934 -0.006949
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16 C 2 S -0.011270 0.010223 0.000000 0.052299 0.001850
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17 C 2 S 0.036695 0.127886 0.000000 -0.011009 -0.090383
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18 C 2 S 0.693446 -0.380845 0.000000 -2.462252 -0.586983
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19 C 2 X 0.000000 0.000000 -0.236890 0.000000 0.000000
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20 C 2 Y -0.057219 -0.028976 0.000000 -0.102425 -0.080961
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21 C 2 Z -0.041295 -0.072746 0.000000 -0.073465 -0.066043
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22 C 2 X 0.000000 0.000000 -0.724163 0.000000 0.000000
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23 C 2 Y -0.510742 -0.840923 0.000000 -1.080180 0.103291
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24 C 2 Z -0.360089 -1.449546 0.000000 -0.961352 -0.987268
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25 C 2 XX -0.001981 0.018642 0.000000 0.023568 0.015143
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26 C 2 YY 0.001069 -0.018660 0.000000 0.001785 -0.034204
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27 C 2 ZZ 0.000912 0.000018 0.000000 -0.025353 0.019061
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28 C 2 XY 0.000000 0.000000 0.008571 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.015943 0.000000 0.000000
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30 C 2 YZ 0.015477 0.012581 0.000000 0.001934 0.006949
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31 C 3 S 0.026602 0.001445 0.000000 0.004976 -0.061671
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32 C 3 S -0.074734 0.078429 0.000000 0.050755 0.006258
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33 C 3 S -1.022229 -0.220046 0.000000 -0.044019 2.084619
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34 C 3 X 0.000000 0.000000 -0.241230 0.000000 0.000000
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35 C 3 Y -0.119254 0.093675 0.000000 -0.059482 -0.099418
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36 C 3 Z 0.006626 -0.022931 0.000000 0.051969 -0.048454
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37 C 3 X 0.000000 0.000000 -0.671208 0.000000 0.000000
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38 C 3 Y -0.858700 1.250908 0.000000 0.073498 -1.192916
|
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39 C 3 Z 0.079871 0.079850 0.000000 1.434282 0.544763
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40 C 3 XX 0.005264 0.017769 0.000000 0.004638 -0.009840
|
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41 C 3 YY -0.015313 0.002339 0.000000 -0.010504 0.003639
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42 C 3 ZZ 0.010049 -0.020108 0.000000 0.005866 0.006201
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43 C 3 XY 0.000000 0.000000 -0.020712 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.007086 0.000000 0.000000
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45 C 3 YZ -0.004889 -0.002995 0.000000 0.009585 -0.008900
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46 C 4 S 0.026602 -0.001445 0.000000 -0.004976 -0.061671
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47 C 4 S -0.074734 -0.078429 0.000000 -0.050755 0.006258
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48 C 4 S -1.022229 0.220046 0.000000 0.044019 2.084619
|
|
49 C 4 X 0.000000 0.000000 0.241230 0.000000 0.000000
|
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50 C 4 Y 0.119254 0.093675 0.000000 -0.059482 0.099418
|
|
51 C 4 Z 0.006626 0.022931 0.000000 -0.051969 -0.048454
|
|
52 C 4 X 0.000000 0.000000 0.671208 0.000000 0.000000
|
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53 C 4 Y 0.858700 1.250908 0.000000 0.073498 1.192916
|
|
54 C 4 Z 0.079871 -0.079850 0.000000 -1.434282 0.544763
|
|
55 C 4 XX 0.005264 -0.017769 0.000000 -0.004638 -0.009840
|
|
56 C 4 YY -0.015313 -0.002339 0.000000 0.010504 0.003639
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|
57 C 4 ZZ 0.010049 0.020108 0.000000 -0.005866 0.006201
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58 C 4 XY 0.000000 0.000000 -0.020712 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.007086 0.000000 0.000000
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|
60 C 4 YZ 0.004889 -0.002995 0.000000 0.009585 0.008900
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61 N 5 S 0.008809 -0.027874 0.000000 0.030041 0.038717
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62 N 5 S 0.017596 -0.043261 0.000000 -0.109761 -0.063518
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63 N 5 S -0.137969 0.556484 0.000000 -1.218405 -1.455914
|
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64 N 5 X 0.000000 0.000000 0.277369 0.000000 0.000000
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65 N 5 Y 0.023913 0.012982 0.000000 0.079512 -0.079991
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66 N 5 Z -0.037413 0.035780 0.000000 0.092624 0.099864
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67 N 5 X 0.000000 0.000000 0.499043 0.000000 0.000000
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68 N 5 Y 0.081900 -0.106962 0.000000 -0.116755 -0.307650
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69 N 5 Z 0.041060 -0.159082 0.000000 0.467931 0.659251
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70 N 5 XX 0.002600 -0.007709 0.000000 0.000178 0.021061
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71 N 5 YY -0.001604 0.007617 0.000000 0.021083 -0.008904
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72 N 5 ZZ -0.000996 0.000092 0.000000 -0.021261 -0.012157
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73 N 5 XY 0.000000 0.000000 0.002030 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 -0.000570 0.000000 0.000000
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75 N 5 YZ 0.008553 -0.003936 0.000000 0.007554 0.015941
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|
76 N 6 S 0.008809 0.027874 0.000000 -0.030041 0.038717
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77 N 6 S 0.017596 0.043261 0.000000 0.109761 -0.063518
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78 N 6 S -0.137969 -0.556484 0.000000 1.218405 -1.455914
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79 N 6 X 0.000000 0.000000 -0.277369 0.000000 0.000000
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80 N 6 Y -0.023913 0.012982 0.000000 0.079512 0.079991
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81 N 6 Z -0.037413 -0.035780 0.000000 -0.092624 0.099864
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82 N 6 X 0.000000 0.000000 -0.499043 0.000000 0.000000
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83 N 6 Y -0.081900 -0.106962 0.000000 -0.116755 0.307650
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84 N 6 Z 0.041060 0.159082 0.000000 -0.467931 0.659251
|
|
85 N 6 XX 0.002600 0.007709 0.000000 -0.000178 0.021061
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|
86 N 6 YY -0.001604 -0.007617 0.000000 -0.021083 -0.008904
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87 N 6 ZZ -0.000996 -0.000092 0.000000 0.021261 -0.012157
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88 N 6 XY 0.000000 0.000000 0.002030 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 0.000570 0.000000 0.000000
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90 N 6 YZ -0.008553 -0.003936 0.000000 0.007554 -0.015941
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91 H 7 S 0.009595 -0.035109 0.000000 -0.020697 0.012987
|
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92 H 7 S 1.552280 -1.398277 0.000000 -0.084503 0.388012
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93 H 7 X 0.000000 0.000000 -0.022195 0.000000 0.000000
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94 H 7 Y -0.019000 0.005629 0.000000 -0.005260 0.005372
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|
95 H 7 Z -0.002846 -0.005205 0.000000 0.012285 0.003358
|
|
96 H 8 S 0.009595 0.035109 0.000000 0.020697 0.012987
|
|
97 H 8 S 1.552280 1.398277 0.000000 0.084503 0.388012
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|
98 H 8 X 0.000000 0.000000 0.022195 0.000000 0.000000
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|
99 H 8 Y 0.019000 0.005629 0.000000 -0.005260 -0.005372
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|
100 H 8 Z -0.002846 0.005205 0.000000 -0.012285 0.003358
|
|
101 H 9 S 0.008021 0.028392 0.000000 0.034811 0.053271
|
|
102 H 9 S -0.945784 1.776405 0.000000 0.760745 -0.519178
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103 H 9 X 0.000000 0.000000 0.022028 0.000000 0.000000
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104 H 9 Y 0.012074 -0.002173 0.000000 -0.009718 -0.017343
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105 H 9 Z -0.009130 0.006725 0.000000 -0.018080 -0.021013
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106 H 10 S 0.008021 -0.028392 0.000000 -0.034811 0.053271
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107 H 10 S -0.945784 -1.776405 0.000000 -0.760745 -0.519178
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108 H 10 X 0.000000 0.000000 -0.022028 0.000000 0.000000
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109 H 10 Y -0.012074 -0.002173 0.000000 -0.009718 0.017343
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|
110 H 10 Z -0.009130 -0.006725 0.000000 0.018080 -0.021013
|
|
|
|
31 32 33 34 35
|
|
0.4423 0.4696 0.5920 0.6084 0.6321
|
|
A A A A A
|
|
1 C 1 S -0.034612 0.010769 -0.030262 -0.123154 0.017504
|
|
2 C 1 S 0.005247 -0.013707 0.154855 -0.231631 0.126921
|
|
3 C 1 S 2.101343 -1.260624 3.774052 0.943221 0.542850
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.003288 0.164445 0.031384 -0.005081 0.347648
|
|
6 C 1 Z 0.091576 0.054675 0.122798 -0.155896 0.267904
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y 0.858166 2.598846 -2.853592 0.471563 -0.401015
|
|
9 C 1 Z 1.167626 1.184553 1.432111 0.448790 0.212688
|
|
10 C 1 XX -0.025402 0.019198 -0.018645 0.120453 0.034521
|
|
11 C 1 YY 0.001627 -0.002306 0.034053 -0.004339 -0.015362
|
|
12 C 1 ZZ 0.023774 -0.016892 -0.015408 -0.116115 -0.019158
|
|
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 -0.053567 0.013692 0.006272 0.131310 0.040461
|
|
16 C 2 S -0.034612 -0.010769 0.030262 -0.123154 0.017504
|
|
17 C 2 S 0.005247 0.013707 -0.154855 -0.231631 0.126921
|
|
18 C 2 S 2.101343 1.260624 -3.774052 0.943221 0.542850
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.003288 0.164445 0.031384 0.005081 -0.347648
|
|
21 C 2 Z 0.091576 -0.054675 -0.122798 -0.155896 0.267904
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y -0.858166 2.598846 -2.853592 -0.471563 0.401015
|
|
24 C 2 Z 1.167626 -1.184553 -1.432111 0.448790 0.212688
|
|
25 C 2 XX -0.025402 -0.019198 0.018645 0.120453 0.034521
|
|
26 C 2 YY 0.001627 0.002306 -0.034053 -0.004339 -0.015362
|
|
27 C 2 ZZ 0.023774 0.016892 0.015408 -0.116115 -0.019158
|
|
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 0.053567 0.013692 0.006272 -0.131310 -0.040461
|
|
31 C 3 S 0.003092 0.009880 0.126993 -0.113464 0.070002
|
|
32 C 3 S -0.060715 -0.027234 0.109666 -0.233802 0.050346
|
|
33 C 3 S -0.990364 -1.464318 -2.856083 0.084941 -0.695756
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.093407 0.069843 0.001504 0.148191 0.006224
|
|
36 C 3 Z 0.170739 0.107685 0.061347 0.051092 -0.230214
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.522475 -0.077762 1.978389 -0.074628 0.646076
|
|
39 C 3 Z 2.001355 1.180451 -1.193893 0.938693 0.837504
|
|
40 C 3 XX -0.003001 0.011109 -0.031685 0.103998 -0.064284
|
|
41 C 3 YY 0.030534 -0.063796 0.020742 -0.140216 -0.035383
|
|
42 C 3 ZZ -0.027532 0.052687 0.010943 0.036218 0.099667
|
|
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 0.000672 -0.013029 0.071911 -0.080027 0.014861
|
|
46 C 4 S 0.003092 -0.009880 -0.126993 -0.113464 0.070002
|
|
47 C 4 S -0.060715 0.027234 -0.109666 -0.233802 0.050346
|
|
48 C 4 S -0.990364 1.464318 2.856083 0.084941 -0.695756
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.093407 0.069843 0.001504 -0.148191 -0.006224
|
|
51 C 4 Z 0.170739 -0.107685 -0.061347 0.051092 -0.230214
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.522475 -0.077762 1.978389 0.074628 -0.646076
|
|
54 C 4 Z 2.001355 -1.180451 1.193893 0.938693 0.837504
|
|
55 C 4 XX -0.003001 -0.011109 0.031685 0.103998 -0.064284
|
|
56 C 4 YY 0.030534 0.063796 -0.020742 -0.140216 -0.035383
|
|
57 C 4 ZZ -0.027532 -0.052687 -0.010943 0.036218 0.099667
|
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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 -0.000672 -0.013029 0.071911 0.080027 -0.014861
|
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61 N 5 S 0.022642 0.019233 -0.044008 0.017067 0.037515
|
|
62 N 5 S -0.028560 -0.093079 -0.028689 -0.020908 0.126423
|
|
63 N 5 S -0.946515 -1.061891 1.433309 -0.754655 -0.076558
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y -0.096732 0.227995 0.216329 -0.081371 -0.069431
|
|
66 N 5 Z 0.017367 -0.077896 -0.059069 -0.080537 -0.099790
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y -0.376325 0.454415 0.953854 -0.188823 -0.008619
|
|
69 N 5 Z 0.139074 0.005452 -1.085758 0.248152 -0.214140
|
|
70 N 5 XX 0.001323 -0.007323 -0.036982 0.032018 0.000960
|
|
71 N 5 YY 0.012463 0.027651 0.015320 0.005669 0.032186
|
|
72 N 5 ZZ -0.013787 -0.020328 0.021661 -0.037687 -0.033146
|
|
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
|
|
75 N 5 YZ 0.010134 -0.008535 -0.022240 0.022478 0.034679
|
|
76 N 6 S 0.022642 -0.019233 0.044008 0.017067 0.037515
|
|
77 N 6 S -0.028560 0.093079 0.028689 -0.020908 0.126423
|
|
78 N 6 S -0.946515 1.061891 -1.433309 -0.754655 -0.076558
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y 0.096732 0.227995 0.216329 0.081371 0.069431
|
|
81 N 6 Z 0.017367 0.077896 0.059069 -0.080537 -0.099790
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y 0.376325 0.454415 0.953854 0.188823 0.008619
|
|
84 N 6 Z 0.139074 -0.005452 1.085758 0.248152 -0.214140
|
|
85 N 6 XX 0.001323 0.007323 0.036982 0.032018 0.000960
|
|
86 N 6 YY 0.012463 -0.027651 -0.015320 0.005669 0.032186
|
|
87 N 6 ZZ -0.013787 0.020328 -0.021661 -0.037687 -0.033146
|
|
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 -0.010134 -0.008535 -0.022240 -0.022478 -0.034679
|
|
91 H 7 S 0.074976 -0.213657 0.191968 -0.350513 0.033050
|
|
92 H 7 S -0.618941 0.102800 -0.503614 0.085582 -0.217137
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.012153 -0.034183 0.020469 -0.079999 0.008799
|
|
95 H 7 Z 0.007996 -0.006611 0.032058 -0.017782 0.034006
|
|
96 H 8 S 0.074976 0.213657 -0.191968 -0.350513 0.033050
|
|
97 H 8 S -0.618941 -0.102800 0.503614 0.085582 -0.217137
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.012153 -0.034183 0.020469 0.079999 -0.008799
|
|
100 H 8 Z 0.007996 0.006611 -0.032058 -0.017782 0.034006
|
|
101 H 9 S 0.215436 -0.098474 -0.101911 -0.422638 -0.207057
|
|
102 H 9 S 0.171636 -0.103815 1.114880 0.390566 0.379303
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y 0.027301 -0.005243 0.004674 -0.043155 -0.038853
|
|
105 H 9 Z -0.021376 0.016204 0.029327 0.082983 0.023789
|
|
106 H 10 S 0.215436 0.098474 0.101911 -0.422638 -0.207057
|
|
107 H 10 S 0.171636 0.103815 -1.114880 0.390566 0.379303
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y -0.027301 -0.005243 0.004674 0.043155 0.038853
|
|
110 H 10 Z -0.021376 -0.016204 -0.029327 0.082983 0.023789
|
|
|
|
36 37 38 39 40
|
|
0.6554 0.6767 0.7074 0.7156 0.7157
|
|
A A A A A
|
|
1 C 1 S 0.000000 0.043350 0.000000 -0.087774 0.195692
|
|
2 C 1 S 0.000000 -0.006047 0.000000 -0.009624 0.366059
|
|
3 C 1 S 0.000000 -2.872384 0.000000 1.110400 0.232457
|
|
4 C 1 X 0.522784 0.000000 0.334301 0.000000 0.000000
|
|
5 C 1 Y 0.000000 -0.143951 0.000000 -0.256625 -0.337123
|
|
6 C 1 Z 0.000000 -0.043570 0.000000 -0.295143 0.001068
|
|
7 C 1 X -0.415721 0.000000 -0.382200 0.000000 0.000000
|
|
8 C 1 Y 0.000000 -1.440444 0.000000 -0.569535 0.639787
|
|
9 C 1 Z 0.000000 -3.371087 0.000000 0.995235 0.033093
|
|
10 C 1 XX 0.000000 0.028716 0.000000 0.154188 -0.165225
|
|
11 C 1 YY 0.000000 -0.021529 0.000000 -0.094491 0.071995
|
|
12 C 1 ZZ 0.000000 -0.007188 0.000000 -0.059697 0.093230
|
|
13 C 1 XY -0.051170 0.000000 0.047751 0.000000 0.000000
|
|
14 C 1 XZ 0.068694 0.000000 0.087730 0.000000 0.000000
|
|
15 C 1 YZ 0.000000 -0.031108 0.000000 0.021757 0.087610
|
|
16 C 2 S 0.000000 -0.043350 0.000000 0.087774 0.195692
|
|
17 C 2 S 0.000000 0.006047 0.000000 0.009624 0.366059
|
|
18 C 2 S 0.000000 2.872384 0.000000 -1.110400 0.232457
|
|
19 C 2 X 0.522784 0.000000 -0.334301 0.000000 0.000000
|
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20 C 2 Y 0.000000 -0.143951 0.000000 -0.256625 0.337123
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21 C 2 Z 0.000000 0.043570 0.000000 0.295143 0.001068
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22 C 2 X -0.415721 0.000000 0.382200 0.000000 0.000000
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23 C 2 Y 0.000000 -1.440444 0.000000 -0.569535 -0.639787
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24 C 2 Z 0.000000 3.371087 0.000000 -0.995235 0.033093
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25 C 2 XX 0.000000 -0.028716 0.000000 -0.154188 -0.165225
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26 C 2 YY 0.000000 0.021529 0.000000 0.094491 0.071995
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27 C 2 ZZ 0.000000 0.007188 0.000000 0.059697 0.093230
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28 C 2 XY 0.051170 0.000000 0.047751 0.000000 0.000000
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29 C 2 XZ 0.068694 0.000000 -0.087730 0.000000 0.000000
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30 C 2 YZ 0.000000 -0.031108 0.000000 0.021757 -0.087610
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31 C 3 S 0.000000 -0.025715 0.000000 -0.138448 0.066579
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32 C 3 S 0.000000 0.114643 0.000000 -0.284855 0.222113
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33 C 3 S 0.000000 2.838060 0.000000 -0.111798 -0.237897
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34 C 3 X 0.432296 0.000000 0.594777 0.000000 0.000000
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35 C 3 Y 0.000000 0.013671 0.000000 0.156614 -0.021476
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36 C 3 Z 0.000000 0.025354 0.000000 0.244564 -0.376964
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37 C 3 X -0.369265 0.000000 -0.684740 0.000000 0.000000
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38 C 3 Y 0.000000 -1.808817 0.000000 0.110611 -0.058167
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39 C 3 Z 0.000000 -3.167547 0.000000 -0.120397 0.901589
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40 C 3 XX 0.000000 0.024447 0.000000 0.099315 0.034247
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41 C 3 YY 0.000000 -0.061067 0.000000 -0.073323 -0.039327
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42 C 3 ZZ 0.000000 0.036620 0.000000 -0.025993 0.005080
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43 C 3 XY -0.040705 0.000000 -0.081238 0.000000 0.000000
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44 C 3 XZ -0.039712 0.000000 -0.034685 0.000000 0.000000
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45 C 3 YZ 0.000000 0.074881 0.000000 0.001750 -0.075375
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46 C 4 S 0.000000 0.025715 0.000000 0.138448 0.066579
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47 C 4 S 0.000000 -0.114643 0.000000 0.284855 0.222113
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48 C 4 S 0.000000 -2.838060 0.000000 0.111798 -0.237897
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49 C 4 X 0.432296 0.000000 -0.594777 0.000000 0.000000
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50 C 4 Y 0.000000 0.013671 0.000000 0.156614 0.021476
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51 C 4 Z 0.000000 -0.025354 0.000000 -0.244564 -0.376964
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52 C 4 X -0.369265 0.000000 0.684740 0.000000 0.000000
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53 C 4 Y 0.000000 -1.808817 0.000000 0.110611 0.058167
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54 C 4 Z 0.000000 3.167547 0.000000 0.120397 0.901589
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55 C 4 XX 0.000000 -0.024447 0.000000 -0.099315 0.034247
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56 C 4 YY 0.000000 0.061067 0.000000 0.073323 -0.039327
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57 C 4 ZZ 0.000000 -0.036620 0.000000 0.025993 0.005080
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58 C 4 XY 0.040705 0.000000 -0.081238 0.000000 0.000000
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59 C 4 XZ -0.039712 0.000000 0.034685 0.000000 0.000000
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60 C 4 YZ 0.000000 0.074881 0.000000 0.001750 0.075375
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61 N 5 S 0.000000 0.003968 0.000000 -0.017462 0.007479
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62 N 5 S 0.000000 -0.119121 0.000000 -0.023270 0.009014
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63 N 5 S 0.000000 -0.794693 0.000000 0.340198 -0.434196
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64 N 5 X 0.064273 0.000000 -0.000941 0.000000 0.000000
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65 N 5 Y 0.000000 0.306044 0.000000 -0.066199 -0.054752
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66 N 5 Z 0.000000 0.138762 0.000000 0.057619 -0.081472
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67 N 5 X 0.045752 0.000000 0.101720 0.000000 0.000000
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68 N 5 Y 0.000000 1.714223 0.000000 -0.270951 -0.074415
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69 N 5 Z 0.000000 0.000294 0.000000 0.019579 0.035782
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70 N 5 XX 0.000000 -0.018787 0.000000 0.004134 0.020542
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71 N 5 YY 0.000000 0.010418 0.000000 0.002765 0.007563
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72 N 5 ZZ 0.000000 0.008369 0.000000 -0.006900 -0.028106
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73 N 5 XY 0.012746 0.000000 0.004575 0.000000 0.000000
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74 N 5 XZ -0.016488 0.000000 -0.036008 0.000000 0.000000
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75 N 5 YZ 0.000000 -0.026464 0.000000 -0.011486 0.026009
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76 N 6 S 0.000000 -0.003968 0.000000 0.017462 0.007479
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77 N 6 S 0.000000 0.119121 0.000000 0.023270 0.009014
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78 N 6 S 0.000000 0.794693 0.000000 -0.340198 -0.434196
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79 N 6 X 0.064273 0.000000 0.000941 0.000000 0.000000
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80 N 6 Y 0.000000 0.306044 0.000000 -0.066199 0.054752
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81 N 6 Z 0.000000 -0.138762 0.000000 -0.057619 -0.081472
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82 N 6 X 0.045752 0.000000 -0.101720 0.000000 0.000000
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83 N 6 Y 0.000000 1.714223 0.000000 -0.270951 0.074415
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84 N 6 Z 0.000000 -0.000294 0.000000 -0.019579 0.035782
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85 N 6 XX 0.000000 0.018787 0.000000 -0.004134 0.020542
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86 N 6 YY 0.000000 -0.010418 0.000000 -0.002765 0.007563
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87 N 6 ZZ 0.000000 -0.008369 0.000000 0.006900 -0.028106
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88 N 6 XY -0.012746 0.000000 0.004575 0.000000 0.000000
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89 N 6 XZ -0.016488 0.000000 0.036008 0.000000 0.000000
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90 N 6 YZ 0.000000 -0.026464 0.000000 -0.011486 -0.026009
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91 H 7 S 0.000000 -0.154778 0.000000 -0.168411 -0.280393
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92 H 7 S 0.000000 1.154474 0.000000 0.008656 0.199467
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93 H 7 X 0.017069 0.000000 0.003547 0.000000 0.000000
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94 H 7 Y 0.000000 -0.054512 0.000000 -0.048690 -0.050457
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95 H 7 Z 0.000000 0.003399 0.000000 -0.009692 -0.033169
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96 H 8 S 0.000000 0.154778 0.000000 0.168411 -0.280393
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97 H 8 S 0.000000 -1.154474 0.000000 -0.008656 0.199467
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98 H 8 X 0.017069 0.000000 -0.003547 0.000000 0.000000
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99 H 8 Y 0.000000 -0.054512 0.000000 -0.048690 0.050457
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100 H 8 Z 0.000000 -0.003399 0.000000 0.009692 -0.033169
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101 H 9 S 0.000000 0.061709 0.000000 -0.392306 0.104589
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102 H 9 S 0.000000 -0.863368 0.000000 0.752434 -0.026873
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103 H 9 X 0.010256 0.000000 -0.003993 0.000000 0.000000
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104 H 9 Y 0.000000 0.007149 0.000000 -0.085497 0.005487
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105 H 9 Z 0.000000 -0.018838 0.000000 0.072827 -0.048656
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106 H 10 S 0.000000 -0.061709 0.000000 0.392306 0.104589
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107 H 10 S 0.000000 0.863368 0.000000 -0.752434 -0.026873
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108 H 10 X 0.010256 0.000000 0.003993 0.000000 0.000000
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109 H 10 Y 0.000000 0.007149 0.000000 -0.085497 -0.005487
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110 H 10 Z 0.000000 0.018838 0.000000 -0.072827 -0.048656
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|
|
|
41 42 43 44 45
|
|
0.7477 0.7588 0.8103 0.8266 0.8477
|
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A A A A A
|
|
1 C 1 S 0.000000 0.062133 0.008279 0.000000 0.052273
|
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2 C 1 S 0.000000 0.171672 0.009822 0.000000 0.155766
|
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3 C 1 S 0.000000 0.047027 -1.823624 0.000000 0.602337
|
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4 C 1 X 0.426638 0.000000 0.000000 -0.657167 0.000000
|
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5 C 1 Y 0.000000 0.037404 -0.289624 0.000000 0.100077
|
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6 C 1 Z 0.000000 0.050090 0.164823 0.000000 -0.423479
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7 C 1 X -0.646661 0.000000 0.000000 1.411529 0.000000
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8 C 1 Y 0.000000 -0.147762 2.621561 0.000000 -0.133727
|
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9 C 1 Z 0.000000 0.215695 -0.189358 0.000000 1.648750
|
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10 C 1 XX 0.000000 -0.000888 0.079099 0.000000 -0.029695
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11 C 1 YY 0.000000 -0.018104 -0.196357 0.000000 -0.017747
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12 C 1 ZZ 0.000000 0.018992 0.117258 0.000000 0.047441
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13 C 1 XY -0.107919 0.000000 0.000000 -0.046842 0.000000
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14 C 1 XZ -0.001878 0.000000 0.000000 0.021796 0.000000
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15 C 1 YZ 0.000000 0.019878 -0.075426 0.000000 0.202683
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16 C 2 S 0.000000 0.062133 -0.008279 0.000000 0.052273
|
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17 C 2 S 0.000000 0.171672 -0.009822 0.000000 0.155766
|
|
18 C 2 S 0.000000 0.047027 1.823624 0.000000 0.602337
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19 C 2 X 0.426638 0.000000 0.000000 0.657167 0.000000
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20 C 2 Y 0.000000 -0.037404 -0.289624 0.000000 -0.100077
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21 C 2 Z 0.000000 0.050090 -0.164823 0.000000 -0.423479
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22 C 2 X -0.646661 0.000000 0.000000 -1.411529 0.000000
|
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23 C 2 Y 0.000000 0.147762 2.621561 0.000000 0.133727
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24 C 2 Z 0.000000 0.215695 0.189358 0.000000 1.648750
|
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25 C 2 XX 0.000000 -0.000888 -0.079099 0.000000 -0.029695
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26 C 2 YY 0.000000 -0.018104 0.196357 0.000000 -0.017747
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27 C 2 ZZ 0.000000 0.018992 -0.117258 0.000000 0.047441
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28 C 2 XY 0.107919 0.000000 0.000000 -0.046842 0.000000
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29 C 2 XZ -0.001878 0.000000 0.000000 -0.021796 0.000000
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30 C 2 YZ 0.000000 -0.019878 -0.075426 0.000000 -0.202683
|
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31 C 3 S 0.000000 0.202033 -0.021827 0.000000 0.038274
|
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32 C 3 S 0.000000 0.539878 -0.071168 0.000000 0.062208
|
|
33 C 3 S 0.000000 -0.625811 -0.046702 0.000000 -1.058410
|
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34 C 3 X -0.552251 0.000000 0.000000 0.381375 0.000000
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35 C 3 Y 0.000000 -0.308804 -0.337279 0.000000 -0.382014
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36 C 3 Z 0.000000 0.387170 0.281962 0.000000 -0.106089
|
|
37 C 3 X 0.845111 0.000000 0.000000 -0.829301 0.000000
|
|
38 C 3 Y 0.000000 0.640093 0.409480 0.000000 1.337344
|
|
39 C 3 Z 0.000000 -0.121245 0.280873 0.000000 0.897782
|
|
40 C 3 XX 0.000000 0.081722 -0.011118 0.000000 -0.012984
|
|
41 C 3 YY 0.000000 -0.082868 0.156213 0.000000 0.138145
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42 C 3 ZZ 0.000000 0.001146 -0.145095 0.000000 -0.125161
|
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43 C 3 XY -0.006540 0.000000 0.000000 0.016897 0.000000
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44 C 3 XZ -0.057337 0.000000 0.000000 0.074591 0.000000
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45 C 3 YZ 0.000000 0.102021 0.129874 0.000000 -0.085913
|
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46 C 4 S 0.000000 0.202033 0.021827 0.000000 0.038274
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47 C 4 S 0.000000 0.539878 0.071168 0.000000 0.062208
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48 C 4 S 0.000000 -0.625811 0.046702 0.000000 -1.058410
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49 C 4 X -0.552251 0.000000 0.000000 -0.381375 0.000000
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50 C 4 Y 0.000000 0.308804 -0.337279 0.000000 0.382014
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51 C 4 Z 0.000000 0.387170 -0.281962 0.000000 -0.106089
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52 C 4 X 0.845111 0.000000 0.000000 0.829301 0.000000
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53 C 4 Y 0.000000 -0.640093 0.409480 0.000000 -1.337344
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54 C 4 Z 0.000000 -0.121245 -0.280873 0.000000 0.897782
|
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55 C 4 XX 0.000000 0.081722 0.011118 0.000000 -0.012984
|
|
56 C 4 YY 0.000000 -0.082868 -0.156213 0.000000 0.138145
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57 C 4 ZZ 0.000000 0.001146 0.145095 0.000000 -0.125161
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58 C 4 XY 0.006540 0.000000 0.000000 0.016897 0.000000
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59 C 4 XZ -0.057337 0.000000 0.000000 -0.074591 0.000000
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60 C 4 YZ 0.000000 -0.102021 0.129874 0.000000 0.085913
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61 N 5 S 0.000000 0.038932 -0.033612 0.000000 -0.040285
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62 N 5 S 0.000000 0.032270 -0.132282 0.000000 -0.098213
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63 N 5 S 0.000000 0.106116 0.152521 0.000000 0.136494
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64 N 5 X -0.103867 0.000000 0.000000 0.061056 0.000000
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65 N 5 Y 0.000000 -0.199575 0.030359 0.000000 0.055580
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66 N 5 Z 0.000000 0.111542 0.168301 0.000000 -0.000150
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67 N 5 X -0.051944 0.000000 0.000000 0.053927 0.000000
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68 N 5 Y 0.000000 -0.109470 -0.105064 0.000000 -0.185701
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69 N 5 Z 0.000000 -0.035955 0.037078 0.000000 -0.033877
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70 N 5 XX 0.000000 -0.069884 -0.044200 0.000000 -0.015179
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71 N 5 YY 0.000000 0.022748 0.009690 0.000000 -0.034040
|
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72 N 5 ZZ 0.000000 0.047136 0.034510 0.000000 0.049219
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73 N 5 XY -0.007188 0.000000 0.000000 0.002791 0.000000
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74 N 5 XZ 0.033387 0.000000 0.000000 -0.027685 0.000000
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75 N 5 YZ 0.000000 -0.121604 -0.021347 0.000000 0.022046
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76 N 6 S 0.000000 0.038932 0.033612 0.000000 -0.040285
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77 N 6 S 0.000000 0.032270 0.132282 0.000000 -0.098213
|
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78 N 6 S 0.000000 0.106116 -0.152521 0.000000 0.136494
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79 N 6 X -0.103867 0.000000 0.000000 -0.061056 0.000000
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80 N 6 Y 0.000000 0.199575 0.030359 0.000000 -0.055580
|
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81 N 6 Z 0.000000 0.111542 -0.168301 0.000000 -0.000150
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82 N 6 X -0.051944 0.000000 0.000000 -0.053927 0.000000
|
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83 N 6 Y 0.000000 0.109470 -0.105064 0.000000 0.185701
|
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84 N 6 Z 0.000000 -0.035955 -0.037078 0.000000 -0.033877
|
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85 N 6 XX 0.000000 -0.069884 0.044200 0.000000 -0.015179
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86 N 6 YY 0.000000 0.022748 -0.009690 0.000000 -0.034040
|
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87 N 6 ZZ 0.000000 0.047136 -0.034510 0.000000 0.049219
|
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88 N 6 XY 0.007188 0.000000 0.000000 0.002791 0.000000
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89 N 6 XZ 0.033387 0.000000 0.000000 0.027685 0.000000
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90 N 6 YZ 0.000000 0.121604 -0.021347 0.000000 -0.022046
|
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91 H 7 S 0.000000 -0.262384 0.219359 0.000000 0.242173
|
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92 H 7 S 0.000000 0.087441 -0.781076 0.000000 -1.011990
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93 H 7 X -0.013407 0.000000 0.000000 0.002125 0.000000
|
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94 H 7 Y 0.000000 -0.042875 0.126695 0.000000 0.127162
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95 H 7 Z 0.000000 0.057925 0.015100 0.000000 0.007954
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96 H 8 S 0.000000 -0.262384 -0.219359 0.000000 0.242173
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97 H 8 S 0.000000 0.087441 0.781076 0.000000 -1.011990
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98 H 8 X -0.013407 0.000000 0.000000 -0.002125 0.000000
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99 H 8 Y 0.000000 0.042875 0.126695 0.000000 -0.127162
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100 H 8 Z 0.000000 0.057925 -0.015100 0.000000 0.007954
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101 H 9 S 0.000000 -0.063395 0.042063 0.000000 -0.105313
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102 H 9 S 0.000000 0.177218 -0.944910 0.000000 1.208260
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103 H 9 X -0.009181 0.000000 0.000000 0.005177 0.000000
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104 H 9 Y 0.000000 0.002314 0.055523 0.000000 -0.062916
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105 H 9 Z 0.000000 0.021345 -0.048242 0.000000 0.125868
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106 H 10 S 0.000000 -0.063395 -0.042063 0.000000 -0.105313
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107 H 10 S 0.000000 0.177218 0.944910 0.000000 1.208260
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108 H 10 X -0.009181 0.000000 0.000000 -0.005177 0.000000
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109 H 10 Y 0.000000 -0.002314 0.055523 0.000000 0.062916
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110 H 10 Z 0.000000 0.021345 0.048242 0.000000 0.125868
|
|
|
|
46 47 48 49 50
|
|
0.9164 0.9292 0.9551 0.9646 1.0273
|
|
A A A A A
|
|
1 C 1 S -0.156155 -0.038260 -0.062728 -0.221050 -0.106687
|
|
2 C 1 S -0.364600 -0.102068 -0.095311 -0.496579 -0.235622
|
|
3 C 1 S 0.766465 0.881273 -1.089448 1.731695 2.565798
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.013232 -0.174685 -0.405944 -0.212352 0.005507
|
|
6 C 1 Z -0.146232 -0.319221 0.426467 0.265996 0.082423
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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8 C 1 Y -0.281699 -0.287090 1.463794 0.723450 -1.232283
|
|
9 C 1 Z 0.700423 0.820627 -2.317738 -0.601390 0.270872
|
|
10 C 1 XX -0.023817 -0.039336 0.096906 -0.014094 -0.027070
|
|
11 C 1 YY -0.080782 -0.056035 -0.112781 -0.031902 0.023293
|
|
12 C 1 ZZ 0.104599 0.095372 0.015875 0.045996 0.003777
|
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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 0.011997 0.070436 0.003968 -0.078766 -0.049736
|
|
16 C 2 S -0.156155 0.038260 0.062728 -0.221050 0.106687
|
|
17 C 2 S -0.364600 0.102068 0.095311 -0.496579 0.235622
|
|
18 C 2 S 0.766465 -0.881273 1.089448 1.731695 -2.565798
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
20 C 2 Y -0.013232 -0.174685 -0.405944 0.212352 0.005507
|
|
21 C 2 Z -0.146232 0.319221 -0.426467 0.265996 -0.082423
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
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23 C 2 Y 0.281699 -0.287090 1.463794 -0.723450 -1.232283
|
|
24 C 2 Z 0.700423 -0.820627 2.317738 -0.601390 -0.270872
|
|
25 C 2 XX -0.023817 0.039336 -0.096906 -0.014094 0.027070
|
|
26 C 2 YY -0.080782 0.056035 0.112781 -0.031902 -0.023293
|
|
27 C 2 ZZ 0.104599 -0.095372 -0.015875 0.045996 -0.003777
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
30 C 2 YZ -0.011997 0.070436 0.003968 0.078766 -0.049736
|
|
31 C 3 S -0.105944 -0.094788 -0.083734 -0.207497 -0.269881
|
|
32 C 3 S -0.196079 -0.227627 -0.252580 -0.462897 -0.608081
|
|
33 C 3 S -1.014598 0.104507 1.263863 1.323472 0.339697
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y -0.074380 -0.316846 0.354338 -0.411441 -0.117688
|
|
36 C 3 Z -0.194069 -0.367202 -0.183148 -0.019323 -0.223580
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 1.186965 1.173891 -1.357815 0.852952 2.017484
|
|
39 C 3 Z -0.104736 0.272593 0.072171 0.645724 0.488775
|
|
40 C 3 XX 0.168175 -0.023458 -0.074796 -0.053844 0.129860
|
|
41 C 3 YY -0.012568 0.126459 0.012568 0.138926 -0.178192
|
|
42 C 3 ZZ -0.155606 -0.103001 0.062229 -0.085082 0.048332
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51 52 53 54 55
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1.0358 1.0783 1.0874 1.1110 1.1738
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35 C 3 Y 0.000000 0.129020 0.000000 -0.087097 0.000000
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36 C 3 Z 0.000000 -0.290570 0.000000 0.109282 0.000000
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37 C 3 X -0.358817 0.000000 -0.295341 0.000000 0.552591
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38 C 3 Y 0.000000 1.143519 0.000000 0.097374 0.000000
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39 C 3 Z 0.000000 1.539810 0.000000 -0.673212 0.000000
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44 C 3 XZ -0.081675 0.000000 -0.049151 0.000000 0.006264
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45 C 3 YZ 0.000000 0.022954 0.000000 0.092605 0.000000
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46 C 4 S 0.000000 -0.279155 0.000000 -0.381105 0.000000
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64 N 5 X -0.525143 0.000000 -0.461947 0.000000 0.706343
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69 N 5 Z 0.000000 -1.146460 0.000000 0.021891 0.000000
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81 N 6 Z 0.000000 -0.191534 0.000000 0.125628 0.000000
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82 N 6 X 0.535726 0.000000 0.566604 0.000000 1.296997
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83 N 6 Y 0.000000 -0.011300 0.000000 0.507500 0.000000
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84 N 6 Z 0.000000 1.146460 0.000000 0.021891 0.000000
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85 N 6 XX 0.000000 0.011631 0.000000 0.095243 0.000000
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56 57 58 59 60
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1.1769 1.2057 1.2128 1.2457 1.2779
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4 C 1 X 0.058688 0.000000 0.000000 0.141076 0.000000
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5 C 1 Y 0.000000 -0.176988 0.031563 0.000000 0.022882
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6 C 1 Z 0.000000 0.139734 0.168897 0.000000 -0.110483
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7 C 1 X -0.028313 0.000000 0.000000 -0.176533 0.000000
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8 C 1 Y 0.000000 1.667981 -2.134889 0.000000 1.495976
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24 C 2 Z 0.000000 -0.687550 1.163668 0.000000 0.790150
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31 C 3 S 0.000000 0.162926 0.118617 0.000000 0.245934
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32 C 3 S 0.000000 0.339939 0.288829 0.000000 0.547625
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33 C 3 S 0.000000 -1.247455 -0.245492 0.000000 -1.707534
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34 C 3 X -0.095309 0.000000 0.000000 0.141018 0.000000
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35 C 3 Y 0.000000 0.068822 -0.287114 0.000000 -0.056381
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36 C 3 Z 0.000000 -0.006753 0.094617 0.000000 -0.221469
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37 C 3 X 0.001429 0.000000 0.000000 -0.152539 0.000000
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38 C 3 Y 0.000000 -1.047239 2.246811 0.000000 -0.831499
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39 C 3 Z 0.000000 1.185944 -1.181881 0.000000 1.272630
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40 C 3 XX 0.000000 -0.031945 0.019995 0.000000 -0.004131
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41 C 3 YY 0.000000 0.038503 0.030172 0.000000 0.072285
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42 C 3 ZZ 0.000000 -0.006557 -0.050167 0.000000 -0.068154
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43 C 3 XY -0.011722 0.000000 0.000000 0.365568 0.000000
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54 C 4 Z 0.000000 1.185944 1.181881 0.000000 -1.272630
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57 C 4 ZZ 0.000000 -0.006557 0.050167 0.000000 0.068154
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64 N 5 X 0.075161 0.000000 0.000000 0.110057 0.000000
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67 N 5 X 0.027331 0.000000 0.000000 -0.115917 0.000000
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68 N 5 Y 0.000000 -0.453543 1.208732 0.000000 -0.194892
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69 N 5 Z 0.000000 -0.291892 -0.535687 0.000000 -0.366538
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70 N 5 XX 0.000000 0.080237 -0.021268 0.000000 -0.018268
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71 N 5 YY 0.000000 -0.067862 -0.078389 0.000000 0.010768
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72 N 5 ZZ 0.000000 -0.012375 0.099657 0.000000 0.007500
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73 N 5 XY -0.088257 0.000000 0.000000 0.034613 0.000000
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74 N 5 XZ 0.046371 0.000000 0.000000 0.015956 0.000000
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75 N 5 YZ 0.000000 -0.069104 -0.021452 0.000000 0.004484
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76 N 6 S 0.000000 -0.041176 -0.033669 0.000000 -0.031721
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77 N 6 S 0.000000 -0.093251 -0.089917 0.000000 -0.061202
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78 N 6 S 0.000000 -0.621507 -0.326743 0.000000 0.389963
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79 N 6 X 0.075161 0.000000 0.000000 -0.110057 0.000000
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80 N 6 Y 0.000000 -0.232911 -0.454330 0.000000 0.149796
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81 N 6 Z 0.000000 0.337989 -0.052687 0.000000 -0.230547
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82 N 6 X 0.027331 0.000000 0.000000 0.115917 0.000000
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83 N 6 Y 0.000000 0.453543 1.208732 0.000000 -0.194892
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84 N 6 Z 0.000000 -0.291892 0.535687 0.000000 0.366538
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85 N 6 XX 0.000000 0.080237 0.021268 0.000000 0.018268
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86 N 6 YY 0.000000 -0.067862 0.078389 0.000000 -0.010768
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87 N 6 ZZ 0.000000 -0.012375 -0.099657 0.000000 -0.007500
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88 N 6 XY 0.088257 0.000000 0.000000 0.034613 0.000000
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89 N 6 XZ 0.046371 0.000000 0.000000 -0.015956 0.000000
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90 N 6 YZ 0.000000 0.069104 -0.021452 0.000000 0.004484
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91 H 7 S 0.000000 0.387631 -0.651790 0.000000 0.428251
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92 H 7 S 0.000000 0.510598 -0.698928 0.000000 0.465840
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93 H 7 X -0.068321 0.000000 0.000000 0.247247 0.000000
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94 H 7 Y 0.000000 -0.009697 -0.036461 0.000000 0.010950
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95 H 7 Z 0.000000 0.035631 0.071748 0.000000 0.048448
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96 H 8 S 0.000000 0.387631 0.651790 0.000000 -0.428251
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97 H 8 S 0.000000 0.510598 0.698928 0.000000 -0.465840
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98 H 8 X -0.068321 0.000000 0.000000 -0.247247 0.000000
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99 H 8 Y 0.000000 0.009697 -0.036461 0.000000 0.010950
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100 H 8 Z 0.000000 0.035631 -0.071748 0.000000 -0.048448
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101 H 9 S 0.000000 -0.610031 -0.303216 0.000000 -0.664868
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102 H 9 S 0.000000 -0.684094 -0.273199 0.000000 -0.777366
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103 H 9 X 0.065598 0.000000 0.000000 0.181684 0.000000
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104 H 9 Y 0.000000 0.055422 -0.031419 0.000000 -0.013708
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105 H 9 Z 0.000000 0.023817 -0.053180 0.000000 0.027711
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106 H 10 S 0.000000 -0.610031 0.303216 0.000000 0.664868
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107 H 10 S 0.000000 -0.684094 0.273199 0.000000 0.777366
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108 H 10 X 0.065598 0.000000 0.000000 -0.181684 0.000000
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109 H 10 Y 0.000000 -0.055422 -0.031419 0.000000 -0.013708
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110 H 10 Z 0.000000 0.023817 0.053180 0.000000 -0.027711
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|
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61 62 63 64 65
|
|
1.2847 1.3471 1.4079 1.4247 1.4922
|
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A A A A A
|
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1 C 1 S -0.142491 0.000000 -0.435150 0.000000 -0.366567
|
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2 C 1 S -0.318197 0.000000 -0.882471 0.000000 -0.679809
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3 C 1 S 1.683463 0.000000 5.454119 0.000000 7.500230
|
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4 C 1 X 0.000000 0.112557 0.000000 0.122373 0.000000
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5 C 1 Y -0.010788 0.000000 0.060036 0.000000 -0.205176
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6 C 1 Z -0.009765 0.000000 -0.139649 0.000000 -0.057744
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7 C 1 X 0.000000 -0.217992 0.000000 -0.277064 0.000000
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8 C 1 Y -0.090842 0.000000 -3.180023 0.000000 -1.415899
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9 C 1 Z 1.239271 0.000000 3.119069 0.000000 4.404776
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10 C 1 XX 0.173965 0.000000 -0.046780 0.000000 -0.081634
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11 C 1 YY -0.135793 0.000000 0.093918 0.000000 0.028029
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12 C 1 ZZ -0.038172 0.000000 -0.047139 0.000000 0.053605
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13 C 1 XY 0.000000 0.166274 0.000000 -0.146607 0.000000
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14 C 1 XZ 0.000000 -0.178225 0.000000 -0.202983 0.000000
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15 C 1 YZ 0.074995 0.000000 -0.132188 0.000000 -0.110023
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16 C 2 S -0.142491 0.000000 0.435150 0.000000 0.366567
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17 C 2 S -0.318197 0.000000 0.882471 0.000000 0.679809
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18 C 2 S 1.683463 0.000000 -5.454119 0.000000 -7.500230
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19 C 2 X 0.000000 0.112557 0.000000 -0.122373 0.000000
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20 C 2 Y 0.010788 0.000000 0.060036 0.000000 -0.205176
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21 C 2 Z -0.009765 0.000000 0.139649 0.000000 0.057744
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22 C 2 X 0.000000 -0.217992 0.000000 0.277064 0.000000
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23 C 2 Y 0.090842 0.000000 -3.180023 0.000000 -1.415899
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24 C 2 Z 1.239271 0.000000 -3.119069 0.000000 -4.404776
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25 C 2 XX 0.173965 0.000000 0.046780 0.000000 0.081634
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26 C 2 YY -0.135793 0.000000 -0.093918 0.000000 -0.028029
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27 C 2 ZZ -0.038172 0.000000 0.047139 0.000000 -0.053605
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28 C 2 XY 0.000000 -0.166274 0.000000 -0.146607 0.000000
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29 C 2 XZ 0.000000 -0.178225 0.000000 0.202983 0.000000
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30 C 2 YZ -0.074995 0.000000 -0.132188 0.000000 -0.110023
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31 C 3 S 0.180373 0.000000 -0.067413 0.000000 0.328300
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32 C 3 S 0.337077 0.000000 -0.167465 0.000000 0.649947
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33 C 3 S -1.131574 0.000000 -3.751301 0.000000 -3.578230
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34 C 3 X 0.000000 -0.042596 0.000000 -0.000726 0.000000
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35 C 3 Y -0.085096 0.000000 0.151521 0.000000 -0.094102
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36 C 3 Z -0.149201 0.000000 -0.025548 0.000000 0.222201
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37 C 3 X 0.000000 0.294744 0.000000 0.444491 0.000000
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38 C 3 Y 1.158927 0.000000 0.831838 0.000000 2.810119
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39 C 3 Z 1.551120 0.000000 -1.428801 0.000000 2.636857
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40 C 3 XX 0.133390 0.000000 0.190505 0.000000 -0.013422
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41 C 3 YY -0.289884 0.000000 0.041519 0.000000 -0.108718
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42 C 3 ZZ 0.156494 0.000000 -0.232024 0.000000 0.122140
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43 C 3 XY 0.000000 -0.350475 0.000000 -0.329057 0.000000
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44 C 3 XZ 0.000000 0.216462 0.000000 0.450203 0.000000
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45 C 3 YZ -0.166640 0.000000 -0.031439 0.000000 -0.289366
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46 C 4 S 0.180373 0.000000 0.067413 0.000000 -0.328300
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47 C 4 S 0.337077 0.000000 0.167465 0.000000 -0.649947
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48 C 4 S -1.131574 0.000000 3.751301 0.000000 3.578230
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49 C 4 X 0.000000 -0.042596 0.000000 0.000726 0.000000
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50 C 4 Y 0.085096 0.000000 0.151521 0.000000 -0.094102
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51 C 4 Z -0.149201 0.000000 0.025548 0.000000 -0.222201
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52 C 4 X 0.000000 0.294744 0.000000 -0.444491 0.000000
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53 C 4 Y -1.158927 0.000000 0.831838 0.000000 2.810119
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54 C 4 Z 1.551120 0.000000 1.428801 0.000000 -2.636857
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55 C 4 XX 0.133390 0.000000 -0.190505 0.000000 0.013422
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56 C 4 YY -0.289884 0.000000 -0.041519 0.000000 0.108718
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57 C 4 ZZ 0.156494 0.000000 0.232024 0.000000 -0.122140
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58 C 4 XY 0.000000 0.350475 0.000000 -0.329057 0.000000
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59 C 4 XZ 0.000000 0.216462 0.000000 -0.450203 0.000000
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60 C 4 YZ 0.166640 0.000000 -0.031439 0.000000 -0.289366
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61 N 5 S 0.155190 0.000000 0.120173 0.000000 0.120398
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62 N 5 S 0.378554 0.000000 0.273386 0.000000 0.278623
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63 N 5 S -1.086085 0.000000 -0.906168 0.000000 0.935374
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64 N 5 X 0.000000 -0.056260 0.000000 -0.038058 0.000000
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65 N 5 Y 0.393025 0.000000 -0.277432 0.000000 0.297996
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66 N 5 Z -0.059838 0.000000 0.072064 0.000000 -0.104159
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67 N 5 X 0.000000 -0.138469 0.000000 -0.541490 0.000000
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68 N 5 Y -1.079859 0.000000 3.182074 0.000000 -2.448142
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69 N 5 Z 0.063631 0.000000 -1.230247 0.000000 0.774422
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70 N 5 XX 0.083555 0.000000 0.024694 0.000000 -0.122937
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71 N 5 YY -0.062767 0.000000 -0.091637 0.000000 0.064326
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72 N 5 ZZ -0.020788 0.000000 0.066943 0.000000 0.058611
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73 N 5 XY 0.000000 0.070571 0.000000 0.006527 0.000000
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74 N 5 XZ 0.000000 -0.150359 0.000000 -0.137001 0.000000
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75 N 5 YZ -0.079708 0.000000 0.018530 0.000000 -0.008814
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76 N 6 S 0.155190 0.000000 -0.120173 0.000000 -0.120398
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77 N 6 S 0.378554 0.000000 -0.273386 0.000000 -0.278623
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78 N 6 S -1.086085 0.000000 0.906168 0.000000 -0.935374
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79 N 6 X 0.000000 -0.056260 0.000000 0.038058 0.000000
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80 N 6 Y -0.393025 0.000000 -0.277432 0.000000 0.297996
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81 N 6 Z -0.059838 0.000000 -0.072064 0.000000 0.104159
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82 N 6 X 0.000000 -0.138469 0.000000 0.541490 0.000000
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83 N 6 Y 1.079859 0.000000 3.182074 0.000000 -2.448142
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84 N 6 Z 0.063631 0.000000 1.230247 0.000000 -0.774422
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85 N 6 XX 0.083555 0.000000 -0.024694 0.000000 0.122937
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86 N 6 YY -0.062767 0.000000 0.091637 0.000000 -0.064326
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87 N 6 ZZ -0.020788 0.000000 -0.066943 0.000000 -0.058611
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88 N 6 XY 0.000000 -0.070571 0.000000 0.006527 0.000000
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89 N 6 XZ 0.000000 -0.150359 0.000000 0.137001 0.000000
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90 N 6 YZ 0.079708 0.000000 0.018530 0.000000 -0.008814
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91 H 7 S 0.000688 0.000000 0.206331 0.000000 -0.335331
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92 H 7 S -0.357708 0.000000 0.127422 0.000000 -0.795278
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93 H 7 X 0.000000 -0.245349 0.000000 -0.132173 0.000000
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94 H 7 Y -0.035935 0.000000 -0.024571 0.000000 -0.093704
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95 H 7 Z -0.023134 0.000000 0.058354 0.000000 0.047515
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96 H 8 S 0.000688 0.000000 -0.206331 0.000000 0.335331
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97 H 8 S -0.357708 0.000000 -0.127422 0.000000 0.795278
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98 H 8 X 0.000000 -0.245349 0.000000 0.132173 0.000000
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99 H 8 Y 0.035935 0.000000 -0.024571 0.000000 -0.093704
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100 H 8 Z -0.023134 0.000000 -0.058354 0.000000 -0.047515
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101 H 9 S 0.388090 0.000000 0.526037 0.000000 0.334492
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102 H 9 S 0.311903 0.000000 1.031672 0.000000 1.020833
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103 H 9 X 0.000000 0.229759 0.000000 0.175949 0.000000
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104 H 9 Y 0.042410 0.000000 0.108090 0.000000 0.137104
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105 H 9 Z -0.092265 0.000000 -0.097167 0.000000 -0.143591
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106 H 10 S 0.388090 0.000000 -0.526037 0.000000 -0.334492
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107 H 10 S 0.311903 0.000000 -1.031672 0.000000 -1.020833
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108 H 10 X 0.000000 0.229759 0.000000 -0.175949 0.000000
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109 H 10 Y -0.042410 0.000000 0.108090 0.000000 0.137104
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110 H 10 Z -0.092265 0.000000 0.097167 0.000000 0.143591
|
|
|
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66 67 68 69 70
|
|
1.5550 1.6505 1.7002 1.7316 1.7357
|
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A A A A A
|
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1 C 1 S -0.248369 0.060733 0.000000 0.000000 0.049491
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2 C 1 S -0.475821 0.150829 0.000000 0.000000 0.101436
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3 C 1 S 1.802233 0.477229 0.000000 0.000000 0.076579
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4 C 1 X 0.000000 0.000000 0.110371 0.181741 0.000000
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5 C 1 Y 0.170765 0.022553 0.000000 0.000000 0.195672
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6 C 1 Z -0.081115 0.063203 0.000000 0.000000 0.133501
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7 C 1 X 0.000000 0.000000 0.194568 0.945508 0.000000
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8 C 1 Y -0.298931 -0.326342 0.000000 0.000000 -0.440673
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9 C 1 Z 1.040901 0.783279 0.000000 0.000000 -0.163023
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10 C 1 XX -0.299860 0.149896 0.000000 0.000000 0.111370
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11 C 1 YY 0.004870 -0.274211 0.000000 0.000000 0.177983
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12 C 1 ZZ 0.294990 0.124315 0.000000 0.000000 -0.289353
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13 C 1 XY 0.000000 0.000000 0.230806 -0.367828 0.000000
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14 C 1 XZ 0.000000 0.000000 0.334016 0.192214 0.000000
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15 C 1 YZ -0.173783 -0.029850 0.000000 0.000000 -0.212534
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16 C 2 S -0.248369 0.060733 0.000000 0.000000 0.049491
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17 C 2 S -0.475821 0.150829 0.000000 0.000000 0.101436
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18 C 2 S 1.802233 0.477229 0.000000 0.000000 0.076579
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19 C 2 X 0.000000 0.000000 0.110371 -0.181741 0.000000
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20 C 2 Y -0.170765 -0.022553 0.000000 0.000000 -0.195672
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21 C 2 Z -0.081115 0.063203 0.000000 0.000000 0.133501
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22 C 2 X 0.000000 0.000000 0.194568 -0.945508 0.000000
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23 C 2 Y 0.298931 0.326342 0.000000 0.000000 0.440673
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24 C 2 Z 1.040901 0.783279 0.000000 0.000000 -0.163023
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25 C 2 XX -0.299860 0.149896 0.000000 0.000000 0.111370
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26 C 2 YY 0.004870 -0.274211 0.000000 0.000000 0.177983
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27 C 2 ZZ 0.294990 0.124315 0.000000 0.000000 -0.289353
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28 C 2 XY 0.000000 0.000000 -0.230806 -0.367828 0.000000
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29 C 2 XZ 0.000000 0.000000 0.334016 -0.192214 0.000000
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30 C 2 YZ 0.173783 0.029850 0.000000 0.000000 0.212534
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31 C 3 S 0.010742 0.149008 0.000000 0.000000 0.169661
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32 C 3 S 0.034626 0.276660 0.000000 0.000000 0.389057
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33 C 3 S -0.788817 -2.476650 0.000000 0.000000 -0.147305
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34 C 3 X 0.000000 0.000000 -0.112120 -0.024895 0.000000
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35 C 3 Y 0.023051 -0.001118 0.000000 0.000000 -0.150130
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36 C 3 Z -0.003178 -0.062807 0.000000 0.000000 -0.127931
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37 C 3 X 0.000000 0.000000 -0.209592 -0.521215 0.000000
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38 C 3 Y 1.972363 1.572505 0.000000 0.000000 0.290229
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39 C 3 Z 0.976489 -0.694377 0.000000 0.000000 0.579419
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40 C 3 XX -0.332114 0.263245 0.000000 0.000000 0.047487
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41 C 3 YY 0.290341 -0.057274 0.000000 0.000000 0.057558
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42 C 3 ZZ 0.041773 -0.205971 0.000000 0.000000 -0.105045
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43 C 3 XY 0.000000 0.000000 0.207878 0.109161 0.000000
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44 C 3 XZ 0.000000 0.000000 0.294199 0.364079 0.000000
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45 C 3 YZ -0.104884 0.227074 0.000000 0.000000 -0.299668
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46 C 4 S 0.010742 0.149008 0.000000 0.000000 0.169661
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47 C 4 S 0.034626 0.276660 0.000000 0.000000 0.389057
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48 C 4 S -0.788817 -2.476650 0.000000 0.000000 -0.147305
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49 C 4 X 0.000000 0.000000 -0.112120 0.024895 0.000000
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50 C 4 Y -0.023051 0.001118 0.000000 0.000000 0.150130
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51 C 4 Z -0.003178 -0.062807 0.000000 0.000000 -0.127931
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52 C 4 X 0.000000 0.000000 -0.209592 0.521215 0.000000
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53 C 4 Y -1.972363 -1.572505 0.000000 0.000000 -0.290229
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54 C 4 Z 0.976489 -0.694377 0.000000 0.000000 0.579419
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55 C 4 XX -0.332114 0.263245 0.000000 0.000000 0.047487
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56 C 4 YY 0.290341 -0.057274 0.000000 0.000000 0.057558
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57 C 4 ZZ 0.041773 -0.205971 0.000000 0.000000 -0.105045
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58 C 4 XY 0.000000 0.000000 -0.207878 0.109161 0.000000
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60 C 4 YZ 0.104884 -0.227074 0.000000 0.000000 0.299668
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63 N 5 S 0.130216 2.779740 0.000000 0.000000 -0.100466
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64 N 5 X 0.000000 0.000000 0.048191 -0.103314 0.000000
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65 N 5 Y 0.249375 0.059867 0.000000 0.000000 -0.128146
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66 N 5 Z 0.062719 -0.098061 0.000000 0.000000 0.216971
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67 N 5 X 0.000000 0.000000 0.092349 0.162518 0.000000
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68 N 5 Y -0.748341 0.241249 0.000000 0.000000 0.031408
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69 N 5 Z -0.252308 -0.879775 0.000000 0.000000 -0.144726
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70 N 5 XX -0.030725 0.245510 0.000000 0.000000 0.037764
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72 N 5 ZZ 0.076070 -0.080596 0.000000 0.000000 0.027333
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75 N 5 YZ 0.016441 -0.041470 0.000000 0.000000 -0.014619
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78 N 6 S 0.130216 2.779740 0.000000 0.000000 -0.100466
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79 N 6 X 0.000000 0.000000 0.048191 0.103314 0.000000
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80 N 6 Y -0.249375 -0.059867 0.000000 0.000000 0.128146
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81 N 6 Z 0.062719 -0.098061 0.000000 0.000000 0.216971
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82 N 6 X 0.000000 0.000000 0.092349 -0.162518 0.000000
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83 N 6 Y 0.748341 -0.241249 0.000000 0.000000 -0.031408
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84 N 6 Z -0.252308 -0.879775 0.000000 0.000000 -0.144726
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85 N 6 XX -0.030725 0.245510 0.000000 0.000000 0.037764
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86 N 6 YY -0.045345 -0.164914 0.000000 0.000000 -0.065097
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87 N 6 ZZ 0.076070 -0.080596 0.000000 0.000000 0.027333
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88 N 6 XY 0.000000 0.000000 -0.457982 0.042763 0.000000
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89 N 6 XZ 0.000000 0.000000 0.139621 0.022080 0.000000
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90 N 6 YZ -0.016441 0.041470 0.000000 0.000000 0.014619
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91 H 7 S -0.783858 -0.090184 0.000000 0.000000 -0.081530
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92 H 7 S -0.649634 -0.328977 0.000000 0.000000 -0.044689
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93 H 7 X 0.000000 0.000000 -0.075565 0.248503 0.000000
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94 H 7 Y -0.132946 -0.062712 0.000000 0.000000 0.022597
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95 H 7 Z 0.001716 -0.128677 0.000000 0.000000 -0.363269
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96 H 8 S -0.783858 -0.090184 0.000000 0.000000 -0.081530
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97 H 8 S -0.649634 -0.328977 0.000000 0.000000 -0.044689
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98 H 8 X 0.000000 0.000000 -0.075565 -0.248503 0.000000
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99 H 8 Y 0.132946 0.062712 0.000000 0.000000 -0.022597
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100 H 8 Z 0.001716 -0.128677 0.000000 0.000000 -0.363269
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101 H 9 S -0.239723 0.098004 0.000000 0.000000 0.000912
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102 H 9 S 0.344181 0.285087 0.000000 0.000000 0.055767
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103 H 9 X 0.000000 0.000000 -0.099202 -0.475150 0.000000
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104 H 9 Y -0.022686 -0.084442 0.000000 0.000000 0.220181
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105 H 9 Z 0.029815 -0.061700 0.000000 0.000000 0.160787
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106 H 10 S -0.239723 0.098004 0.000000 0.000000 0.000912
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107 H 10 S 0.344181 0.285087 0.000000 0.000000 0.055767
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108 H 10 X 0.000000 0.000000 -0.099202 0.475150 0.000000
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109 H 10 Y 0.022686 0.084442 0.000000 0.000000 -0.220181
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110 H 10 Z 0.029815 -0.061700 0.000000 0.000000 0.160787
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|
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71 72 73 74 75
|
|
1.8225 1.8383 1.8532 1.8783 1.9120
|
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A A A A A
|
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1 C 1 S 0.050348 0.004988 0.000000 -0.232758 0.077767
|
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2 C 1 S 0.175606 0.052992 0.000000 -0.470193 0.183779
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3 C 1 S 2.184970 1.658450 0.000000 -0.258442 1.785103
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4 C 1 X 0.000000 0.000000 0.005547 0.000000 0.000000
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5 C 1 Y 0.031694 -0.066647 0.000000 0.248367 -0.163405
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6 C 1 Z 0.219095 0.038805 0.000000 -0.068907 -0.014791
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7 C 1 X 0.000000 0.000000 0.111743 0.000000 0.000000
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8 C 1 Y -0.539396 1.223469 0.000000 -1.097814 -1.313682
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9 C 1 Z 0.250827 0.397098 0.000000 0.675534 -0.092503
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10 C 1 XX -0.032052 -0.078594 0.000000 -0.205028 0.190244
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11 C 1 YY 0.113577 -0.142799 0.000000 0.263369 -0.001857
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12 C 1 ZZ -0.081525 0.221393 0.000000 -0.058341 -0.188387
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13 C 1 XY 0.000000 0.000000 0.076796 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.426159 0.000000 0.000000
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16 C 2 S -0.050348 0.004988 0.000000 -0.232758 -0.077767
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17 C 2 S -0.175606 0.052992 0.000000 -0.470193 -0.183779
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18 C 2 S -2.184970 1.658450 0.000000 -0.258442 -1.785103
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19 C 2 X 0.000000 0.000000 0.005547 0.000000 0.000000
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20 C 2 Y 0.031694 0.066647 0.000000 -0.248367 -0.163405
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21 C 2 Z -0.219095 0.038805 0.000000 -0.068907 0.014791
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22 C 2 X 0.000000 0.000000 0.111743 0.000000 0.000000
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23 C 2 Y -0.539396 -1.223469 0.000000 1.097814 -1.313682
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24 C 2 Z -0.250827 0.397098 0.000000 0.675534 0.092503
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25 C 2 XX 0.032052 -0.078594 0.000000 -0.205028 -0.190244
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26 C 2 YY -0.113577 -0.142799 0.000000 0.263369 0.001857
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27 C 2 ZZ 0.081525 0.221393 0.000000 -0.058341 0.188387
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28 C 2 XY 0.000000 0.000000 -0.076796 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.426159 0.000000 0.000000
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30 C 2 YZ -0.095836 -0.081474 0.000000 -0.352695 0.069369
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31 C 3 S 0.032494 -0.054798 0.000000 -0.100583 0.330214
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32 C 3 S 0.078238 -0.135973 0.000000 -0.193330 0.674652
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33 C 3 S -0.441099 -0.597363 0.000000 -0.504086 -1.601014
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34 C 3 X 0.000000 0.000000 -0.168978 0.000000 0.000000
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35 C 3 Y -0.046532 0.046202 0.000000 -0.002854 -0.077604
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36 C 3 Z 0.133404 0.224338 0.000000 0.208105 -0.187944
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37 C 3 X 0.000000 0.000000 -0.330401 0.000000 0.000000
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38 C 3 Y 0.403955 -0.603970 0.000000 0.893838 1.345787
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39 C 3 Z 1.246398 1.553112 0.000000 -0.816094 -0.492862
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40 C 3 XX -0.111653 -0.170847 0.000000 -0.202423 0.429910
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41 C 3 YY 0.197963 -0.007593 0.000000 -0.081448 -0.414762
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42 C 3 ZZ -0.086310 0.178441 0.000000 0.283871 -0.015148
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43 C 3 XY 0.000000 0.000000 -0.155605 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.270945 0.000000 0.000000
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45 C 3 YZ -0.343349 -0.206710 0.000000 0.023636 0.061561
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46 C 4 S -0.032494 -0.054798 0.000000 -0.100583 -0.330214
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47 C 4 S -0.078238 -0.135973 0.000000 -0.193330 -0.674652
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48 C 4 S 0.441099 -0.597363 0.000000 -0.504086 1.601014
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49 C 4 X 0.000000 0.000000 -0.168978 0.000000 0.000000
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50 C 4 Y -0.046532 -0.046202 0.000000 0.002854 -0.077604
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51 C 4 Z -0.133404 0.224338 0.000000 0.208105 0.187944
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52 C 4 X 0.000000 0.000000 -0.330401 0.000000 0.000000
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53 C 4 Y 0.403955 0.603970 0.000000 -0.893838 1.345787
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54 C 4 Z -1.246398 1.553112 0.000000 -0.816094 0.492862
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55 C 4 XX 0.111653 -0.170847 0.000000 -0.202423 -0.429910
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56 C 4 YY -0.197963 -0.007593 0.000000 -0.081448 0.414762
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57 C 4 ZZ 0.086310 0.178441 0.000000 0.283871 0.015148
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58 C 4 XY 0.000000 0.000000 0.155605 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 0.270945 0.000000 0.000000
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60 C 4 YZ -0.343349 0.206710 0.000000 -0.023636 0.061561
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61 N 5 S 0.005016 0.097196 0.000000 -0.317204 -0.211282
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62 N 5 S -0.037779 0.161682 0.000000 -0.696014 -0.419617
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63 N 5 S -0.767966 -1.324843 0.000000 1.449554 2.014083
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64 N 5 X 0.000000 0.000000 -0.119797 0.000000 0.000000
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65 N 5 Y -0.020970 -0.126393 0.000000 -0.105197 -0.135008
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66 N 5 Z 0.317307 0.132108 0.000000 0.139318 -0.114368
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67 N 5 X 0.000000 0.000000 0.109848 0.000000 0.000000
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68 N 5 Y -0.077423 -0.126818 0.000000 0.223340 0.014277
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69 N 5 Z -0.201051 0.242956 0.000000 -0.405048 -0.484373
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70 N 5 XX 0.010358 0.027588 0.000000 0.061833 0.073183
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71 N 5 YY -0.021815 0.099621 0.000000 0.000126 -0.019417
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72 N 5 ZZ 0.011457 -0.127209 0.000000 -0.061959 -0.053766
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73 N 5 XY 0.000000 0.000000 -0.090768 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 -0.169888 0.000000 0.000000
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75 N 5 YZ 0.021532 -0.191035 0.000000 -0.044157 -0.074955
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76 N 6 S -0.005016 0.097196 0.000000 -0.317204 0.211282
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77 N 6 S 0.037779 0.161682 0.000000 -0.696014 0.419617
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78 N 6 S 0.767966 -1.324843 0.000000 1.449554 -2.014083
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79 N 6 X 0.000000 0.000000 -0.119797 0.000000 0.000000
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80 N 6 Y -0.020970 0.126393 0.000000 0.105197 -0.135008
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81 N 6 Z -0.317307 0.132108 0.000000 0.139318 0.114368
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82 N 6 X 0.000000 0.000000 0.109848 0.000000 0.000000
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83 N 6 Y -0.077423 0.126818 0.000000 -0.223340 0.014277
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84 N 6 Z 0.201051 0.242956 0.000000 -0.405048 0.484373
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85 N 6 XX -0.010358 0.027588 0.000000 0.061833 -0.073183
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86 N 6 YY 0.021815 0.099621 0.000000 0.000126 0.019417
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87 N 6 ZZ -0.011457 -0.127209 0.000000 -0.061959 0.053766
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88 N 6 XY 0.000000 0.000000 0.090768 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.169888 0.000000 0.000000
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90 N 6 YZ 0.021532 0.191035 0.000000 0.044157 -0.074955
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91 H 7 S -0.193179 0.234559 0.000000 -0.062125 0.160300
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92 H 7 S -0.081164 0.087556 0.000000 -0.301121 -0.397644
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93 H 7 X 0.000000 0.000000 0.577751 0.000000 0.000000
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94 H 7 Y -0.037537 0.039666 0.000000 0.059184 0.208988
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95 H 7 Z -0.576344 -0.471984 0.000000 -0.021113 -0.075666
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96 H 8 S 0.193179 0.234559 0.000000 -0.062125 -0.160300
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97 H 8 S 0.081164 0.087556 0.000000 -0.301121 0.397644
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98 H 8 X 0.000000 0.000000 0.577751 0.000000 0.000000
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99 H 8 Y -0.037537 -0.039666 0.000000 -0.059184 0.208988
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100 H 8 Z 0.576344 -0.471984 0.000000 -0.021113 0.075666
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101 H 9 S -0.141703 -0.274592 0.000000 0.495759 0.090586
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102 H 9 S 0.129848 -0.073269 0.000000 0.249813 0.045987
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103 H 9 X 0.000000 0.000000 0.339112 0.000000 0.000000
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104 H 9 Y 0.142679 -0.314152 0.000000 0.259509 0.390650
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105 H 9 Z 0.047249 -0.220803 0.000000 -0.089926 0.094730
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106 H 10 S 0.141703 -0.274592 0.000000 0.495759 -0.090586
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107 H 10 S -0.129848 -0.073269 0.000000 0.249813 -0.045987
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108 H 10 X 0.000000 0.000000 0.339112 0.000000 0.000000
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109 H 10 Y 0.142679 0.314152 0.000000 -0.259509 0.390650
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110 H 10 Z -0.047249 -0.220803 0.000000 -0.089926 -0.094730
|
|
|
|
76 77 78 79 80
|
|
1.9179 1.9402 1.9783 1.9783 2.0382
|
|
A A A A A
|
|
1 C 1 S 0.251189 0.000000 0.000000 0.034000 -0.390729
|
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2 C 1 S 0.542656 0.000000 0.000000 0.075368 -0.804813
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3 C 1 S -0.102007 0.000000 -0.000000 -1.354581 5.992790
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4 C 1 X 0.000000 -0.218185 0.090054 0.000000 0.000000
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5 C 1 Y 0.060105 0.000000 0.000000 -0.033022 0.461269
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6 C 1 Z 0.195346 0.000000 0.000000 -0.070515 0.132442
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7 C 1 X 0.000000 -0.210709 -0.025792 0.000000 0.000000
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8 C 1 Y 0.230756 0.000000 0.000000 2.888765 -0.009440
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9 C 1 Z -0.005930 0.000000 0.000000 2.015948 4.591202
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10 C 1 XX 0.257288 0.000000 0.000000 -0.045814 0.148741
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11 C 1 YY -0.049490 0.000000 0.000000 -0.041493 -0.417152
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12 C 1 ZZ -0.207798 0.000000 0.000000 0.087306 0.268411
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13 C 1 XY 0.000000 -0.360010 0.217597 -0.000000 0.000000
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14 C 1 XZ 0.000000 0.171264 -0.199750 0.000000 0.000000
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15 C 1 YZ 0.217166 0.000000 0.000000 0.281894 -0.041441
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16 C 2 S 0.251189 0.000000 0.000000 -0.034000 0.390729
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17 C 2 S 0.542656 0.000000 0.000000 -0.075368 0.804813
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18 C 2 S -0.102007 0.000000 0.000000 1.354581 -5.992790
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19 C 2 X 0.000000 -0.218185 -0.090054 0.000000 0.000000
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20 C 2 Y -0.060105 0.000000 0.000000 -0.033022 0.461269
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21 C 2 Z 0.195346 0.000000 0.000000 0.070515 -0.132442
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22 C 2 X 0.000000 -0.210709 0.025792 0.000000 0.000000
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23 C 2 Y -0.230756 0.000000 0.000000 2.888765 -0.009440
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24 C 2 Z -0.005930 0.000000 -0.000000 -2.015948 -4.591202
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25 C 2 XX 0.257288 0.000000 0.000000 0.045814 -0.148741
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26 C 2 YY -0.049490 0.000000 0.000000 0.041493 0.417152
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27 C 2 ZZ -0.207798 0.000000 0.000000 -0.087306 -0.268411
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28 C 2 XY 0.000000 0.360010 0.217597 -0.000000 0.000000
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29 C 2 XZ 0.000000 0.171264 0.199750 -0.000000 0.000000
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30 C 2 YZ -0.217166 0.000000 0.000000 0.281894 -0.041441
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31 C 3 S -0.071805 0.000000 0.000000 0.025187 0.310332
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32 C 3 S -0.148551 0.000000 0.000000 0.052945 0.544502
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33 C 3 S 0.327022 0.000000 -0.000000 -1.623442 -6.717496
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34 C 3 X 0.000000 0.044450 0.132681 0.000000 0.000000
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35 C 3 Y -0.035047 0.000000 0.000000 0.043684 0.055347
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36 C 3 Z 0.216913 0.000000 0.000000 0.337404 0.006677
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37 C 3 X 0.000000 0.210423 0.212235 -0.000000 0.000000
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38 C 3 Y 0.225524 0.000000 -0.000000 -0.948626 3.645535
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39 C 3 Z 0.292254 0.000000 0.000000 1.693404 1.822939
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40 C 3 XX -0.109264 0.000000 0.000000 -0.066658 0.247145
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41 C 3 YY 0.224266 0.000000 -0.000000 -0.268891 -0.029643
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42 C 3 ZZ -0.115003 0.000000 0.000000 0.335549 -0.217502
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43 C 3 XY 0.000000 -0.047719 0.452964 -0.000000 0.000000
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44 C 3 XZ 0.000000 -0.193648 0.132461 0.000000 0.000000
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45 C 3 YZ -0.129520 0.000000 -0.000000 -0.253955 0.115314
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46 C 4 S -0.071805 0.000000 0.000000 -0.025187 -0.310332
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47 C 4 S -0.148551 0.000000 0.000000 -0.052945 -0.544502
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48 C 4 S 0.327022 0.000000 0.000000 1.623442 6.717496
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49 C 4 X 0.000000 0.044450 -0.132681 0.000000 0.000000
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50 C 4 Y 0.035047 0.000000 0.000000 0.043684 0.055347
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51 C 4 Z 0.216913 0.000000 -0.000000 -0.337404 -0.006677
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52 C 4 X 0.000000 0.210423 -0.212235 0.000000 0.000000
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53 C 4 Y -0.225524 0.000000 -0.000000 -0.948626 3.645535
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54 C 4 Z 0.292254 0.000000 -0.000000 -1.693404 -1.822939
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55 C 4 XX -0.109264 0.000000 0.000000 0.066658 -0.247145
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56 C 4 YY 0.224266 0.000000 0.000000 0.268891 0.029643
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57 C 4 ZZ -0.115003 0.000000 -0.000000 -0.335549 0.217502
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58 C 4 XY 0.000000 0.047719 0.452964 -0.000000 0.000000
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60 C 4 YZ 0.129520 0.000000 -0.000000 -0.253955 0.115314
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61 N 5 S -0.025917 0.000000 0.000000 0.082410 -0.507440
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63 N 5 S -0.215796 0.000000 -0.000000 -1.630930 5.078264
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64 N 5 X 0.000000 0.120114 0.069120 0.000000 0.000000
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65 N 5 Y 0.045242 0.000000 -0.000000 -0.182751 0.116306
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66 N 5 Z 0.239498 0.000000 0.000000 0.239980 -0.128062
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67 N 5 X 0.000000 -0.098268 -0.228245 0.000000 0.000000
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68 N 5 Y -0.236174 0.000000 0.000000 0.082316 -1.962789
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69 N 5 Z -0.098557 0.000000 0.000000 0.269179 -1.068171
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70 N 5 XX -0.167485 0.000000 0.000000 0.041511 0.128600
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71 N 5 YY -0.088534 0.000000 0.000000 0.001167 -0.007875
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73 N 5 XY 0.000000 0.137652 0.096482 0.000000 0.000000
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75 N 5 YZ 0.253772 0.000000 0.000000 -0.082414 -0.053685
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76 N 6 S -0.025917 0.000000 0.000000 -0.082410 0.507440
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78 N 6 S -0.215796 0.000000 0.000000 1.630930 -5.078264
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79 N 6 X 0.000000 0.120114 -0.069120 0.000000 0.000000
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80 N 6 Y -0.045242 0.000000 -0.000000 -0.182751 0.116306
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81 N 6 Z 0.239498 0.000000 -0.000000 -0.239980 0.128062
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82 N 6 X 0.000000 -0.098268 0.228245 -0.000000 0.000000
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83 N 6 Y 0.236174 0.000000 0.000000 0.082316 -1.962789
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84 N 6 Z -0.098557 0.000000 -0.000000 -0.269179 1.068171
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85 N 6 XX -0.167485 0.000000 0.000000 -0.041511 -0.128600
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86 N 6 YY -0.088534 0.000000 0.000000 -0.001167 0.007875
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87 N 6 ZZ 0.256019 0.000000 0.000000 0.042678 0.120726
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91 H 7 S -0.264713 0.000000 0.000000 0.541455 -0.160003
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92 H 7 S -0.068050 0.000000 0.000000 0.125347 -0.893206
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93 H 7 X 0.000000 -0.084993 -0.688308 0.000000 0.000000
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94 H 7 Y -0.096960 0.000000 0.000000 0.189687 -0.148081
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95 H 7 Z 0.001531 0.000000 -0.000000 -0.168335 -0.201284
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96 H 8 S -0.264713 0.000000 -0.000000 -0.541455 0.160003
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97 H 8 S -0.068050 0.000000 0.000000 -0.125347 0.893206
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99 H 8 Y 0.096960 0.000000 0.000000 0.189687 -0.148081
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100 H 8 Z 0.001531 0.000000 0.000000 0.168335 0.201284
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101 H 9 S 0.211086 0.000000 0.000000 0.270031 0.239321
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102 H 9 S -0.117114 0.000000 0.000000 0.035440 0.915702
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103 H 9 X 0.000000 0.653845 -0.354157 0.000000 0.000000
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104 H 9 Y -0.149151 0.000000 -0.000000 -0.346612 -0.254382
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105 H 9 Z -0.323177 0.000000 -0.000000 -0.361648 -0.162349
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106 H 10 S 0.211086 0.000000 -0.000000 -0.270031 -0.239321
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107 H 10 S -0.117114 0.000000 0.000000 -0.035440 -0.915702
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108 H 10 X 0.000000 0.653845 0.354157 -0.000000 0.000000
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109 H 10 Y 0.149151 0.000000 -0.000000 -0.346612 -0.254382
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110 H 10 Z -0.323177 0.000000 0.000000 0.361648 0.162349
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|
|
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81 82 83 84 85
|
|
2.1227 2.1669 2.1745 2.1867 2.2031
|
|
A A A A A
|
|
1 C 1 S 0.036154 0.000000 0.209873 -0.266169 0.000000
|
|
2 C 1 S 0.158477 0.000000 0.355459 -0.438548 0.000000
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3 C 1 S 1.475723 0.000000 -2.001013 5.680683 0.000000
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4 C 1 X 0.000000 -0.108328 0.000000 0.000000 -0.097131
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5 C 1 Y 0.218918 0.000000 -0.309144 -0.610194 0.000000
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6 C 1 Z 0.362325 0.000000 -0.329751 -0.232851 0.000000
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7 C 1 X 0.000000 -0.014320 0.000000 0.000000 -0.037817
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8 C 1 Y 0.221924 0.000000 -0.103275 -3.758821 0.000000
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9 C 1 Z 0.680384 0.000000 -1.230828 1.433920 0.000000
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10 C 1 XX -0.354707 0.000000 0.456087 -0.396831 0.000000
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11 C 1 YY -0.222404 0.000000 -0.238235 0.673524 0.000000
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12 C 1 ZZ 0.577111 0.000000 -0.217852 -0.276693 0.000000
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13 C 1 XY 0.000000 0.909682 0.000000 0.000000 -0.031461
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14 C 1 XZ 0.000000 0.377306 0.000000 0.000000 -0.421838
|
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15 C 1 YZ 0.429909 0.000000 -0.069917 -0.145791 0.000000
|
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16 C 2 S 0.036154 0.000000 0.209873 0.266169 0.000000
|
|
17 C 2 S 0.158477 0.000000 0.355459 0.438548 0.000000
|
|
18 C 2 S 1.475723 0.000000 -2.001013 -5.680683 0.000000
|
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19 C 2 X 0.000000 0.108328 0.000000 0.000000 -0.097131
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20 C 2 Y -0.218918 0.000000 0.309144 -0.610194 0.000000
|
|
21 C 2 Z 0.362325 0.000000 -0.329751 0.232851 0.000000
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22 C 2 X 0.000000 0.014320 0.000000 0.000000 -0.037817
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23 C 2 Y -0.221924 0.000000 0.103275 -3.758821 0.000000
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24 C 2 Z 0.680384 0.000000 -1.230828 -1.433920 0.000000
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25 C 2 XX -0.354707 0.000000 0.456087 0.396831 0.000000
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26 C 2 YY -0.222404 0.000000 -0.238235 -0.673524 0.000000
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27 C 2 ZZ 0.577111 0.000000 -0.217852 0.276693 0.000000
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28 C 2 XY 0.000000 0.909682 0.000000 0.000000 0.031461
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29 C 2 XZ 0.000000 -0.377306 0.000000 0.000000 -0.421838
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30 C 2 YZ -0.429909 0.000000 0.069917 -0.145791 0.000000
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31 C 3 S -0.084109 0.000000 -0.156889 -0.102148 0.000000
|
|
32 C 3 S -0.275791 0.000000 -0.255259 -0.153158 0.000000
|
|
33 C 3 S -1.147170 0.000000 2.721789 -1.233188 0.000000
|
|
34 C 3 X 0.000000 -0.205402 0.000000 0.000000 -0.034987
|
|
35 C 3 Y 0.243042 0.000000 -0.200863 0.020678 0.000000
|
|
36 C 3 Z 0.411174 0.000000 -0.244982 0.000704 0.000000
|
|
37 C 3 X 0.000000 -0.179936 0.000000 0.000000 -0.052373
|
|
38 C 3 Y 0.500747 0.000000 -0.910813 1.440527 0.000000
|
|
39 C 3 Z 0.935274 0.000000 -0.473330 -0.903669 0.000000
|
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40 C 3 XX 0.410460 0.000000 -0.403984 -0.426972 0.000000
|
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41 C 3 YY 0.045203 0.000000 0.127598 0.099731 0.000000
|
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42 C 3 ZZ -0.455663 0.000000 0.276386 0.327242 0.000000
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43 C 3 XY 0.000000 0.052148 0.000000 0.000000 -0.544242
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44 C 3 XZ 0.000000 0.367903 0.000000 0.000000 -0.474949
|
|
45 C 3 YZ -0.065475 0.000000 0.527192 -0.026064 0.000000
|
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46 C 4 S -0.084109 0.000000 -0.156889 0.102148 0.000000
|
|
47 C 4 S -0.275791 0.000000 -0.255259 0.153158 0.000000
|
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48 C 4 S -1.147170 0.000000 2.721789 1.233188 0.000000
|
|
49 C 4 X 0.000000 0.205402 0.000000 0.000000 -0.034987
|
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50 C 4 Y -0.243042 0.000000 0.200863 0.020678 0.000000
|
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51 C 4 Z 0.411174 0.000000 -0.244982 -0.000704 0.000000
|
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52 C 4 X 0.000000 0.179936 0.000000 0.000000 -0.052373
|
|
53 C 4 Y -0.500747 0.000000 0.910813 1.440527 0.000000
|
|
54 C 4 Z 0.935274 0.000000 -0.473330 0.903669 0.000000
|
|
55 C 4 XX 0.410460 0.000000 -0.403984 0.426972 0.000000
|
|
56 C 4 YY 0.045203 0.000000 0.127598 -0.099731 0.000000
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57 C 4 ZZ -0.455663 0.000000 0.276386 -0.327242 0.000000
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58 C 4 XY 0.000000 0.052148 0.000000 0.000000 0.544242
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59 C 4 XZ 0.000000 -0.367903 0.000000 0.000000 -0.474949
|
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60 C 4 YZ 0.065475 0.000000 -0.527192 -0.026064 0.000000
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61 N 5 S 0.163410 0.000000 0.049868 -0.495050 0.000000
|
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62 N 5 S 0.369120 0.000000 0.078257 -1.024284 0.000000
|
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63 N 5 S -0.436217 0.000000 -0.809800 3.188421 0.000000
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64 N 5 X 0.000000 -0.090021 0.000000 0.000000 0.072029
|
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65 N 5 Y 0.121052 0.000000 0.160891 -0.120756 0.000000
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66 N 5 Z -0.147727 0.000000 -0.068689 0.186062 0.000000
|
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67 N 5 X 0.000000 0.040414 0.000000 0.000000 0.070059
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|
68 N 5 Y -0.224551 0.000000 -0.293047 -0.541844 0.000000
|
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69 N 5 Z 0.064854 0.000000 0.318652 -0.755474 0.000000
|
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70 N 5 XX -0.042164 0.000000 -0.170062 0.165650 0.000000
|
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71 N 5 YY -0.035058 0.000000 0.237678 0.003409 0.000000
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72 N 5 ZZ 0.077222 0.000000 -0.067616 -0.169059 0.000000
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73 N 5 XY 0.000000 0.114321 0.000000 0.000000 0.334548
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74 N 5 XZ 0.000000 -0.227515 0.000000 0.000000 -0.004932
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75 N 5 YZ 0.038569 0.000000 0.010171 -0.000020 0.000000
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76 N 6 S 0.163410 0.000000 0.049868 0.495050 0.000000
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77 N 6 S 0.369120 0.000000 0.078257 1.024284 0.000000
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|
78 N 6 S -0.436217 0.000000 -0.809800 -3.188421 0.000000
|
|
79 N 6 X 0.000000 0.090021 0.000000 0.000000 0.072029
|
|
80 N 6 Y -0.121052 0.000000 -0.160891 -0.120756 0.000000
|
|
81 N 6 Z -0.147727 0.000000 -0.068689 -0.186062 0.000000
|
|
82 N 6 X 0.000000 -0.040414 0.000000 0.000000 0.070059
|
|
83 N 6 Y 0.224551 0.000000 0.293047 -0.541844 0.000000
|
|
84 N 6 Z 0.064854 0.000000 0.318652 0.755474 0.000000
|
|
85 N 6 XX -0.042164 0.000000 -0.170062 -0.165650 0.000000
|
|
86 N 6 YY -0.035058 0.000000 0.237678 -0.003409 0.000000
|
|
87 N 6 ZZ 0.077222 0.000000 -0.067616 0.169059 0.000000
|
|
88 N 6 XY 0.000000 0.114321 0.000000 0.000000 -0.334548
|
|
89 N 6 XZ 0.000000 0.227515 0.000000 0.000000 -0.004932
|
|
90 N 6 YZ -0.038569 0.000000 -0.010171 -0.000020 0.000000
|
|
91 H 7 S -0.017715 0.000000 -0.164754 -0.235481 0.000000
|
|
92 H 7 S -0.130574 0.000000 0.241821 -0.223696 0.000000
|
|
93 H 7 X 0.000000 0.117811 0.000000 0.000000 0.517093
|
|
94 H 7 Y -0.063241 0.000000 -0.116574 -0.015070 0.000000
|
|
95 H 7 Z -0.262324 0.000000 -0.321750 0.167746 0.000000
|
|
96 H 8 S -0.017715 0.000000 -0.164754 0.235481 0.000000
|
|
97 H 8 S -0.130574 0.000000 0.241821 0.223696 0.000000
|
|
98 H 8 X 0.000000 -0.117811 0.000000 0.000000 0.517093
|
|
99 H 8 Y 0.063241 0.000000 0.116574 -0.015070 0.000000
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|
100 H 8 Z -0.262324 0.000000 -0.321750 -0.167746 0.000000
|
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101 H 9 S -0.069936 0.000000 0.072990 0.101254 0.000000
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|
102 H 9 S 0.121196 0.000000 -0.333104 0.809725 0.000000
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103 H 9 X 0.000000 -0.071333 0.000000 0.000000 -0.211108
|
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104 H 9 Y 0.378389 0.000000 0.317551 0.095947 0.000000
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|
105 H 9 Z 0.149611 0.000000 0.129664 -0.037131 0.000000
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|
106 H 10 S -0.069936 0.000000 0.072990 -0.101254 0.000000
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|
107 H 10 S 0.121196 0.000000 -0.333104 -0.809725 0.000000
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108 H 10 X 0.000000 0.071333 0.000000 0.000000 -0.211108
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109 H 10 Y -0.378389 0.000000 -0.317551 0.095947 0.000000
|
|
110 H 10 Z 0.149611 0.000000 0.129664 0.037131 0.000000
|
|
|
|
86 87 88 89 90
|
|
2.2626 2.3173 2.3597 2.3865 2.4471
|
|
A A A A A
|
|
1 C 1 S -0.205022 -0.406238 0.000000 -0.152664 0.000000
|
|
2 C 1 S -0.299876 -0.883979 0.000000 -0.301730 0.000000
|
|
3 C 1 S 5.101343 0.775680 0.000000 1.495528 0.000000
|
|
4 C 1 X 0.000000 0.000000 -0.081802 0.000000 0.098774
|
|
5 C 1 Y -0.340531 -0.130034 0.000000 -0.095439 0.000000
|
|
6 C 1 Z 0.592718 -0.166783 0.000000 0.088857 0.000000
|
|
7 C 1 X 0.000000 0.000000 0.051667 0.000000 -0.003874
|
|
8 C 1 Y -1.029899 -0.398321 0.000000 0.292252 0.000000
|
|
9 C 1 Z 2.144034 -0.007739 0.000000 0.651674 0.000000
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|
10 C 1 XX -0.666924 -0.011255 0.000000 -0.061417 0.000000
|
|
11 C 1 YY 0.385934 -0.175986 0.000000 -0.046739 0.000000
|
|
12 C 1 ZZ 0.280990 0.187241 0.000000 0.108156 0.000000
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|
13 C 1 XY 0.000000 0.000000 0.297040 0.000000 0.165233
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|
14 C 1 XZ 0.000000 0.000000 -0.769808 0.000000 -0.077621
|
|
15 C 1 YZ 0.017690 -0.252177 0.000000 -0.061798 0.000000
|
|
16 C 2 S 0.205022 0.406238 0.000000 -0.152664 0.000000
|
|
17 C 2 S 0.299876 0.883979 0.000000 -0.301730 0.000000
|
|
18 C 2 S -5.101343 -0.775680 0.000000 1.495528 0.000000
|
|
19 C 2 X 0.000000 0.000000 0.081802 0.000000 0.098774
|
|
20 C 2 Y -0.340531 -0.130034 0.000000 0.095439 0.000000
|
|
21 C 2 Z -0.592718 0.166783 0.000000 0.088857 0.000000
|
|
22 C 2 X 0.000000 0.000000 -0.051667 0.000000 -0.003874
|
|
23 C 2 Y -1.029899 -0.398321 0.000000 -0.292252 0.000000
|
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24 C 2 Z -2.144034 0.007739 0.000000 0.651674 0.000000
|
|
25 C 2 XX 0.666924 0.011255 0.000000 -0.061417 0.000000
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|
26 C 2 YY -0.385934 0.175986 0.000000 -0.046739 0.000000
|
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27 C 2 ZZ -0.280990 -0.187241 0.000000 0.108156 0.000000
|
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28 C 2 XY 0.000000 0.000000 0.297040 0.000000 -0.165233
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|
29 C 2 XZ 0.000000 0.000000 0.769808 0.000000 -0.077621
|
|
30 C 2 YZ 0.017690 -0.252177 0.000000 0.061798 0.000000
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|
31 C 3 S 0.182810 -0.040027 0.000000 0.267698 0.000000
|
|
32 C 3 S 0.292809 -0.022970 0.000000 0.580445 0.000000
|
|
33 C 3 S -3.578863 1.507051 0.000000 -1.083485 0.000000
|
|
34 C 3 X 0.000000 0.000000 0.061231 0.000000 0.089039
|
|
35 C 3 Y 0.317594 0.032036 0.000000 0.383279 0.000000
|
|
36 C 3 Z 0.270083 -0.058639 0.000000 0.058351 0.000000
|
|
37 C 3 X 0.000000 0.000000 -0.111041 0.000000 0.148235
|
|
38 C 3 Y 1.452235 -0.527837 0.000000 0.956966 0.000000
|
|
39 C 3 Z 0.780397 0.583128 0.000000 0.956155 0.000000
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|
40 C 3 XX 0.498268 -0.327165 0.000000 0.076547 0.000000
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|
41 C 3 YY -0.089048 -0.166649 0.000000 -0.191559 0.000000
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42 C 3 ZZ -0.409221 0.493814 0.000000 0.115011 0.000000
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43 C 3 XY 0.000000 0.000000 -0.312809 0.000000 -0.428144
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44 C 3 XZ 0.000000 0.000000 -0.337633 0.000000 0.475881
|
|
45 C 3 YZ -0.314120 0.419286 0.000000 0.101245 0.000000
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46 C 4 S -0.182810 0.040027 0.000000 0.267698 0.000000
|
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47 C 4 S -0.292809 0.022970 0.000000 0.580445 0.000000
|
|
48 C 4 S 3.578863 -1.507051 0.000000 -1.083485 0.000000
|
|
49 C 4 X 0.000000 0.000000 -0.061231 0.000000 0.089039
|
|
50 C 4 Y 0.317594 0.032036 0.000000 -0.383279 0.000000
|
|
51 C 4 Z -0.270083 0.058639 0.000000 0.058351 0.000000
|
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52 C 4 X 0.000000 0.000000 0.111041 0.000000 0.148235
|
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53 C 4 Y 1.452235 -0.527837 0.000000 -0.956966 0.000000
|
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54 C 4 Z -0.780397 -0.583128 0.000000 0.956155 0.000000
|
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55 C 4 XX -0.498268 0.327165 0.000000 0.076547 0.000000
|
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56 C 4 YY 0.089048 0.166649 0.000000 -0.191559 0.000000
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57 C 4 ZZ 0.409221 -0.493814 0.000000 0.115011 0.000000
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58 C 4 XY 0.000000 0.000000 -0.312809 0.000000 0.428144
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59 C 4 XZ 0.000000 0.000000 0.337633 0.000000 0.475881
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60 C 4 YZ -0.314120 0.419286 0.000000 -0.101245 0.000000
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61 N 5 S -0.018710 0.167804 0.000000 -0.182819 0.000000
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62 N 5 S -0.034382 0.375584 0.000000 -0.405230 0.000000
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63 N 5 S 0.656851 -0.805502 0.000000 0.184449 0.000000
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64 N 5 X 0.000000 0.000000 -0.044072 0.000000 -0.053014
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65 N 5 Y 0.080204 -0.159077 0.000000 0.232397 0.000000
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66 N 5 Z -0.037134 -0.123840 0.000000 0.076040 0.000000
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67 N 5 X 0.000000 0.000000 0.298976 0.000000 -0.252763
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68 N 5 Y 0.229742 -0.829470 0.000000 -0.613216 0.000000
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69 N 5 Z -0.418544 0.807581 0.000000 -0.245643 0.000000
|
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70 N 5 XX 0.042589 -0.055677 0.000000 -0.332311 0.000000
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71 N 5 YY -0.071996 0.206783 0.000000 0.179053 0.000000
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72 N 5 ZZ 0.029407 -0.151107 0.000000 0.153258 0.000000
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73 N 5 XY 0.000000 0.000000 -0.194477 0.000000 -0.249481
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74 N 5 XZ 0.000000 0.000000 -0.224901 0.000000 0.648153
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75 N 5 YZ -0.003857 -0.156722 0.000000 0.278418 0.000000
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76 N 6 S 0.018710 -0.167804 0.000000 -0.182819 0.000000
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77 N 6 S 0.034382 -0.375584 0.000000 -0.405230 0.000000
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78 N 6 S -0.656851 0.805502 0.000000 0.184449 0.000000
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79 N 6 X 0.000000 0.000000 0.044072 0.000000 -0.053014
|
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80 N 6 Y 0.080204 -0.159077 0.000000 -0.232397 0.000000
|
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81 N 6 Z 0.037134 0.123840 0.000000 0.076040 0.000000
|
|
82 N 6 X 0.000000 0.000000 -0.298976 0.000000 -0.252763
|
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83 N 6 Y 0.229742 -0.829470 0.000000 0.613216 0.000000
|
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84 N 6 Z 0.418544 -0.807581 0.000000 -0.245643 0.000000
|
|
85 N 6 XX -0.042589 0.055677 0.000000 -0.332311 0.000000
|
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86 N 6 YY 0.071996 -0.206783 0.000000 0.179053 0.000000
|
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87 N 6 ZZ -0.029407 0.151107 0.000000 0.153258 0.000000
|
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88 N 6 XY 0.000000 0.000000 -0.194477 0.000000 0.249481
|
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89 N 6 XZ 0.000000 0.000000 0.224901 0.000000 0.648153
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90 N 6 YZ -0.003857 -0.156722 0.000000 -0.278418 0.000000
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91 H 7 S 0.053021 -0.012341 0.000000 -0.250681 0.000000
|
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92 H 7 S -0.371141 -0.016197 0.000000 -0.560740 0.000000
|
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93 H 7 X 0.000000 0.000000 0.254679 0.000000 0.186788
|
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94 H 7 Y 0.204889 0.146978 0.000000 0.607003 0.000000
|
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95 H 7 Z 0.081026 -0.396396 0.000000 -0.180747 0.000000
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96 H 8 S -0.053021 0.012341 0.000000 -0.250681 0.000000
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97 H 8 S 0.371141 0.016197 0.000000 -0.560740 0.000000
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98 H 8 X 0.000000 0.000000 -0.254679 0.000000 0.186788
|
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99 H 8 Y 0.204889 0.146978 0.000000 -0.607003 0.000000
|
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100 H 8 Z -0.081026 0.396396 0.000000 -0.180747 0.000000
|
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101 H 9 S -0.055323 -0.083050 0.000000 -0.059628 0.000000
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102 H 9 S 0.691330 0.221560 0.000000 0.180285 0.000000
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103 H 9 X 0.000000 0.000000 -0.570742 0.000000 -0.145507
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104 H 9 Y -0.280846 0.006822 0.000000 -0.125863 0.000000
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105 H 9 Z 0.308110 0.387930 0.000000 0.121198 0.000000
|
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106 H 10 S 0.055323 0.083050 0.000000 -0.059628 0.000000
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107 H 10 S -0.691330 -0.221560 0.000000 0.180285 0.000000
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108 H 10 X 0.000000 0.000000 0.570742 0.000000 -0.145507
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109 H 10 Y -0.280846 0.006822 0.000000 0.125863 0.000000
|
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110 H 10 Z -0.308110 -0.387930 0.000000 0.121198 0.000000
|
|
|
|
91 92 93 94 95
|
|
2.6570 2.6959 2.7010 2.7082 2.7795
|
|
A A A A A
|
|
1 C 1 S 0.232981 -0.032266 0.000000 0.165129 -0.200618
|
|
2 C 1 S 0.465114 -0.010141 0.000000 0.422461 -0.216812
|
|
3 C 1 S -1.120685 1.213294 0.000000 1.087583 6.603589
|
|
4 C 1 X 0.000000 0.000000 -0.053042 0.000000 0.000000
|
|
5 C 1 Y -0.041178 -0.164221 0.000000 0.502995 0.216473
|
|
6 C 1 Z -0.018331 0.021500 0.000000 -0.641709 -0.443717
|
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7 C 1 X 0.000000 0.000000 -0.127491 0.000000 0.000000
|
|
8 C 1 Y -0.275274 -0.624928 0.000000 0.373026 -1.319862
|
|
9 C 1 Z -0.471130 0.099297 0.000000 -0.267559 2.003167
|
|
10 C 1 XX 0.127366 -0.268254 0.000000 -0.309523 -0.812583
|
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11 C 1 YY -0.257683 0.241110 0.000000 0.146437 0.228687
|
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12 C 1 ZZ 0.130318 0.027143 0.000000 0.163086 0.583895
|
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13 C 1 XY 0.000000 0.000000 0.350034 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 -0.214642 0.000000 0.000000
|
|
15 C 1 YZ -0.022622 0.146023 0.000000 -0.461684 0.296161
|
|
16 C 2 S 0.232981 0.032266 0.000000 0.165129 0.200618
|
|
17 C 2 S 0.465114 0.010141 0.000000 0.422461 0.216812
|
|
18 C 2 S -1.120685 -1.213294 0.000000 1.087583 -6.603589
|
|
19 C 2 X 0.000000 0.000000 0.053042 0.000000 0.000000
|
|
20 C 2 Y 0.041178 -0.164221 0.000000 -0.502995 0.216473
|
|
21 C 2 Z -0.018331 -0.021500 0.000000 -0.641709 0.443717
|
|
22 C 2 X 0.000000 0.000000 0.127491 0.000000 0.000000
|
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23 C 2 Y 0.275274 -0.624928 0.000000 -0.373026 -1.319862
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24 C 2 Z -0.471130 -0.099297 0.000000 -0.267559 -2.003167
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25 C 2 XX 0.127366 0.268254 0.000000 -0.309523 0.812583
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26 C 2 YY -0.257683 -0.241110 0.000000 0.146437 -0.228687
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27 C 2 ZZ 0.130318 -0.027143 0.000000 0.163086 -0.583895
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28 C 2 XY 0.000000 0.000000 0.350034 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.214642 0.000000 0.000000
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30 C 2 YZ 0.022622 0.146023 0.000000 0.461684 0.296161
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31 C 3 S -0.191657 -0.083673 0.000000 0.183954 0.048548
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32 C 3 S -0.421363 -0.245406 0.000000 0.383121 0.044952
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33 C 3 S 0.240890 -0.436904 0.000000 -0.206501 -2.925581
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34 C 3 X 0.000000 0.000000 0.082999 0.000000 0.000000
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35 C 3 Y 0.601782 -0.743190 0.000000 0.158717 0.362503
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36 C 3 Z -0.451145 0.214479 0.000000 -0.027163 0.428406
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37 C 3 X 0.000000 0.000000 0.212549 0.000000 0.000000
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38 C 3 Y 0.096363 -0.594840 0.000000 0.148095 1.763519
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39 C 3 Z -1.160775 -0.107499 0.000000 0.261365 1.001350
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40 C 3 XX -0.014099 0.335348 0.000000 0.068864 0.180612
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41 C 3 YY 0.260469 -0.379003 0.000000 0.253300 0.244101
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42 C 3 ZZ -0.246370 0.043655 0.000000 -0.322164 -0.424713
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43 C 3 XY 0.000000 0.000000 -0.480153 0.000000 0.000000
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44 C 3 XZ 0.000000 0.000000 0.272485 0.000000 0.000000
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45 C 3 YZ 0.058232 -0.121243 0.000000 0.089932 0.258492
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46 C 4 S -0.191657 0.083673 0.000000 0.183954 -0.048548
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47 C 4 S -0.421363 0.245406 0.000000 0.383121 -0.044952
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48 C 4 S 0.240890 0.436904 0.000000 -0.206501 2.925581
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49 C 4 X 0.000000 0.000000 -0.082999 0.000000 0.000000
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50 C 4 Y -0.601782 -0.743190 0.000000 -0.158717 0.362503
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51 C 4 Z -0.451145 -0.214479 0.000000 -0.027163 -0.428406
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52 C 4 X 0.000000 0.000000 -0.212549 0.000000 0.000000
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53 C 4 Y -0.096363 -0.594840 0.000000 -0.148095 1.763519
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54 C 4 Z -1.160775 0.107499 0.000000 0.261365 -1.001350
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55 C 4 XX -0.014099 -0.335348 0.000000 0.068864 -0.180612
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56 C 4 YY 0.260469 0.379003 0.000000 0.253300 -0.244101
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57 C 4 ZZ -0.246370 -0.043655 0.000000 -0.322164 0.424713
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58 C 4 XY 0.000000 0.000000 -0.480153 0.000000 0.000000
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59 C 4 XZ 0.000000 0.000000 -0.272485 0.000000 0.000000
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60 C 4 YZ -0.058232 -0.121243 0.000000 -0.089932 0.258492
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61 N 5 S -0.212727 0.258852 0.000000 0.049361 0.017373
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62 N 5 S -0.383136 0.491636 0.000000 0.102141 0.071259
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63 N 5 S 1.733876 -1.886351 0.000000 -0.099901 1.247183
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64 N 5 X 0.000000 0.000000 -0.003460 0.000000 0.000000
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65 N 5 Y -0.085374 0.060315 0.000000 0.139074 0.110191
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66 N 5 Z -0.099303 -0.052276 0.000000 -0.116071 -0.181750
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67 N 5 X 0.000000 0.000000 -0.496326 0.000000 0.000000
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68 N 5 Y 0.730363 0.834555 0.000000 -0.121316 -0.659229
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69 N 5 Z -0.658869 0.607621 0.000000 0.071559 -0.248255
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70 N 5 XX -0.303904 0.416388 0.000000 0.014222 0.017067
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71 N 5 YY -0.161859 -0.135398 0.000000 0.143141 0.037785
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72 N 5 ZZ 0.465763 -0.280990 0.000000 -0.157364 -0.054852
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73 N 5 XY 0.000000 0.000000 0.273480 0.000000 0.000000
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74 N 5 XZ 0.000000 0.000000 0.682087 0.000000 0.000000
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75 N 5 YZ -0.526436 -0.209341 0.000000 -0.009718 0.080769
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76 N 6 S -0.212727 -0.258852 0.000000 0.049361 -0.017373
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77 N 6 S -0.383136 -0.491636 0.000000 0.102141 -0.071259
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78 N 6 S 1.733876 1.886351 0.000000 -0.099901 -1.247183
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79 N 6 X 0.000000 0.000000 0.003460 0.000000 0.000000
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80 N 6 Y 0.085374 0.060315 0.000000 -0.139074 0.110191
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81 N 6 Z -0.099303 0.052276 0.000000 -0.116071 0.181750
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82 N 6 X 0.000000 0.000000 0.496326 0.000000 0.000000
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83 N 6 Y -0.730363 0.834555 0.000000 0.121316 -0.659229
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84 N 6 Z -0.658869 -0.607621 0.000000 0.071559 0.248255
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85 N 6 XX -0.303904 -0.416388 0.000000 0.014222 -0.017067
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86 N 6 YY -0.161859 0.135398 0.000000 0.143141 -0.037785
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87 N 6 ZZ 0.465763 0.280990 0.000000 -0.157364 0.054852
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88 N 6 XY 0.000000 0.000000 0.273480 0.000000 0.000000
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89 N 6 XZ 0.000000 0.000000 -0.682087 0.000000 0.000000
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90 N 6 YZ 0.526436 -0.209341 0.000000 0.009718 0.080769
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91 H 7 S -0.363777 0.823858 0.000000 -0.314638 -0.369538
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92 H 7 S -0.102113 0.502809 0.000000 -0.080727 -0.456585
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93 H 7 X 0.000000 0.000000 0.211516 0.000000 0.000000
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94 H 7 Y 0.385390 -0.851741 0.000000 0.308631 0.230647
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95 H 7 Z 0.213505 -0.078993 0.000000 0.011929 -0.246031
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96 H 8 S -0.363777 -0.823858 0.000000 -0.314638 0.369538
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97 H 8 S -0.102113 -0.502809 0.000000 -0.080727 0.456585
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98 H 8 X 0.000000 0.000000 -0.211516 0.000000 0.000000
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99 H 8 Y -0.385390 -0.851741 0.000000 -0.308631 0.230647
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100 H 8 Z 0.213505 0.078993 0.000000 0.011929 0.246031
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101 H 9 S -0.050593 -0.023640 0.000000 -1.019206 -0.669991
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102 H 9 S -0.119034 0.056986 0.000000 -0.489736 0.153034
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103 H 9 X 0.000000 0.000000 -0.185111 0.000000 0.000000
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104 H 9 Y 0.215690 0.063476 0.000000 0.439060 0.569139
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105 H 9 Z -0.035361 0.024645 0.000000 -0.939286 -0.544032
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106 H 10 S -0.050593 0.023640 0.000000 -1.019206 0.669991
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107 H 10 S -0.119034 -0.056986 0.000000 -0.489736 -0.153034
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108 H 10 X 0.000000 0.000000 0.185111 0.000000 0.000000
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109 H 10 Y -0.215690 0.063476 0.000000 -0.439060 0.569139
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110 H 10 Z -0.035361 -0.024645 0.000000 -0.939286 0.544032
|
|
|
|
96 97 98 99 100
|
|
2.7946 2.9455 3.0032 3.0084 3.0306
|
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A A A A A
|
|
1 C 1 S 0.236576 0.000000 0.232468 0.334462 0.240564
|
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2 C 1 S 0.441979 0.000000 0.412227 0.672360 0.503359
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3 C 1 S -1.442447 0.000000 -4.586312 -0.897823 -0.501296
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4 C 1 X 0.000000 -0.032170 0.000000 0.000000 0.000000
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5 C 1 Y -0.265558 0.000000 0.448525 -0.029444 -0.390290
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6 C 1 Z -0.193838 0.000000 -0.029018 0.339979 -0.260394
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7 C 1 X 0.000000 -0.056258 0.000000 0.000000 0.000000
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8 C 1 Y -0.065018 0.000000 0.609152 -0.293975 1.627916
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9 C 1 Z -0.759952 0.000000 -2.634850 -0.156699 0.584255
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10 C 1 XX 0.193147 0.000000 0.178680 0.081773 -0.073579
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11 C 1 YY -0.462410 0.000000 -0.515824 -0.421149 0.879135
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12 C 1 ZZ 0.269263 0.000000 0.337144 0.339377 -0.805555
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13 C 1 XY 0.000000 -0.241143 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 -0.209360 0.000000 0.000000 0.000000
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15 C 1 YZ -0.113674 0.000000 -0.456105 0.096107 -0.840391
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16 C 2 S 0.236576 0.000000 -0.232468 0.334462 -0.240564
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17 C 2 S 0.441979 0.000000 -0.412227 0.672360 -0.503359
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18 C 2 S -1.442447 0.000000 4.586312 -0.897823 0.501296
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19 C 2 X 0.000000 0.032170 0.000000 0.000000 0.000000
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20 C 2 Y 0.265558 0.000000 0.448525 0.029444 -0.390290
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21 C 2 Z -0.193838 0.000000 0.029018 0.339979 0.260394
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22 C 2 X 0.000000 0.056258 0.000000 0.000000 0.000000
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23 C 2 Y 0.065018 0.000000 0.609152 0.293975 1.627916
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24 C 2 Z -0.759952 0.000000 2.634850 -0.156699 -0.584255
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25 C 2 XX 0.193147 0.000000 -0.178680 0.081773 0.073579
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26 C 2 YY -0.462410 0.000000 0.515824 -0.421149 -0.879135
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27 C 2 ZZ 0.269263 0.000000 -0.337144 0.339377 0.805555
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28 C 2 XY 0.000000 -0.241143 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.209360 0.000000 0.000000 0.000000
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30 C 2 YZ 0.113674 0.000000 -0.456105 -0.096107 -0.840391
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31 C 3 S 0.010985 0.000000 0.078082 -0.047989 0.401768
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32 C 3 S 0.169922 0.000000 0.279687 -0.094855 0.814821
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33 C 3 S 2.893620 0.000000 4.466263 0.289922 -0.725762
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34 C 3 X 0.000000 -0.057050 0.000000 0.000000 0.000000
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35 C 3 Y 0.242246 0.000000 0.190897 -0.046623 -0.130530
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36 C 3 Z 0.329581 0.000000 0.196792 0.233861 -0.343892
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37 C 3 X 0.000000 0.030565 0.000000 0.000000 0.000000
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38 C 3 Y -0.733414 0.000000 -1.778939 -0.025071 -0.020193
|
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39 C 3 Z -0.133171 0.000000 -1.123173 -0.535339 1.184027
|
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40 C 3 XX -0.600110 0.000000 -0.416571 0.042781 0.036330
|
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41 C 3 YY 0.159911 0.000000 0.451209 0.106437 0.145652
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42 C 3 ZZ 0.440200 0.000000 -0.034638 -0.149218 -0.181982
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43 C 3 XY 0.000000 -0.031762 0.000000 0.000000 0.000000
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44 C 3 XZ 0.000000 -0.470547 0.000000 0.000000 0.000000
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45 C 3 YZ -0.277058 0.000000 -0.548503 -0.927290 0.545904
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46 C 4 S 0.010985 0.000000 -0.078082 -0.047989 -0.401768
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47 C 4 S 0.169922 0.000000 -0.279687 -0.094855 -0.814821
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48 C 4 S 2.893620 0.000000 -4.466263 0.289922 0.725762
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49 C 4 X 0.000000 0.057050 0.000000 0.000000 0.000000
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50 C 4 Y -0.242246 0.000000 0.190897 0.046623 -0.130530
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51 C 4 Z 0.329581 0.000000 -0.196792 0.233861 0.343892
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52 C 4 X 0.000000 -0.030565 0.000000 0.000000 0.000000
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53 C 4 Y 0.733414 0.000000 -1.778939 0.025071 -0.020193
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54 C 4 Z -0.133171 0.000000 1.123173 -0.535339 -1.184027
|
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55 C 4 XX -0.600110 0.000000 0.416571 0.042781 -0.036330
|
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56 C 4 YY 0.159911 0.000000 -0.451209 0.106437 -0.145652
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57 C 4 ZZ 0.440200 0.000000 0.034638 -0.149218 0.181982
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58 C 4 XY 0.000000 -0.031762 0.000000 0.000000 0.000000
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59 C 4 XZ 0.000000 0.470547 0.000000 0.000000 0.000000
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60 C 4 YZ 0.277058 0.000000 -0.548503 0.927290 0.545904
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61 N 5 S 0.249006 0.000000 0.364211 -0.254639 0.185650
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62 N 5 S 0.476530 0.000000 0.640496 -0.567701 0.405760
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63 N 5 S -1.705347 0.000000 -4.046692 0.440449 -0.240950
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64 N 5 X 0.000000 -0.004540 0.000000 0.000000 0.000000
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65 N 5 Y -0.350616 0.000000 0.005505 0.130517 0.074453
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66 N 5 Z 0.211676 0.000000 0.168352 0.228022 -0.209211
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67 N 5 X 0.000000 -0.096930 0.000000 0.000000 0.000000
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68 N 5 Y -0.086206 0.000000 1.548443 0.054004 -0.770407
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69 N 5 Z 0.704390 0.000000 1.245588 0.044074 0.400038
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70 N 5 XX 0.434455 0.000000 0.564892 -0.050528 -0.013609
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71 N 5 YY -0.262333 0.000000 -0.099341 0.510950 0.152803
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72 N 5 ZZ -0.172122 0.000000 -0.465551 -0.460422 -0.139195
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73 N 5 XY 0.000000 0.845715 0.000000 0.000000 0.000000
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74 N 5 XZ 0.000000 -0.294372 0.000000 0.000000 0.000000
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75 N 5 YZ 0.303602 0.000000 -0.180183 -0.000020 -0.038746
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76 N 6 S 0.249006 0.000000 -0.364211 -0.254639 -0.185650
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77 N 6 S 0.476530 0.000000 -0.640496 -0.567701 -0.405760
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78 N 6 S -1.705347 0.000000 4.046692 0.440449 0.240950
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79 N 6 X 0.000000 0.004540 0.000000 0.000000 0.000000
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80 N 6 Y 0.350616 0.000000 0.005505 -0.130517 0.074453
|
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81 N 6 Z 0.211676 0.000000 -0.168352 0.228022 0.209211
|
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82 N 6 X 0.000000 0.096930 0.000000 0.000000 0.000000
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83 N 6 Y 0.086206 0.000000 1.548443 -0.054004 -0.770407
|
|
84 N 6 Z 0.704390 0.000000 -1.245588 0.044074 -0.400038
|
|
85 N 6 XX 0.434455 0.000000 -0.564892 -0.050528 0.013609
|
|
86 N 6 YY -0.262333 0.000000 0.099341 0.510950 -0.152803
|
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87 N 6 ZZ -0.172122 0.000000 0.465551 -0.460422 0.139195
|
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88 N 6 XY 0.000000 0.845715 0.000000 0.000000 0.000000
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89 N 6 XZ 0.000000 0.294372 0.000000 0.000000 0.000000
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90 N 6 YZ -0.303602 0.000000 -0.180183 0.000020 -0.038746
|
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91 H 7 S -0.483492 0.000000 -0.530860 0.038267 -0.147266
|
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92 H 7 S -0.119269 0.000000 0.180523 0.043960 -0.048477
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93 H 7 X 0.000000 0.054335 0.000000 0.000000 0.000000
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94 H 7 Y 0.505262 0.000000 0.542934 -0.100293 0.202970
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95 H 7 Z 0.141954 0.000000 0.411708 0.517394 -0.244101
|
|
96 H 8 S -0.483492 0.000000 0.530860 0.038267 0.147266
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97 H 8 S -0.119269 0.000000 -0.180523 0.043960 0.048477
|
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98 H 8 X 0.000000 -0.054335 0.000000 0.000000 0.000000
|
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99 H 8 Y -0.505262 0.000000 0.542934 0.100293 0.202970
|
|
100 H 8 Z 0.141954 0.000000 -0.411708 0.517394 0.244101
|
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101 H 9 S -0.122585 0.000000 -0.460203 0.077069 -0.343017
|
|
102 H 9 S -0.124827 0.000000 -0.592527 0.090932 -0.145369
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103 H 9 X 0.000000 -0.004572 0.000000 0.000000 0.000000
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|
104 H 9 Y 0.322394 0.000000 0.220891 0.197464 -0.451061
|
|
105 H 9 Z 0.063829 0.000000 -0.135653 0.125713 -0.596823
|
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106 H 10 S -0.122585 0.000000 0.460203 0.077069 0.343017
|
|
107 H 10 S -0.124827 0.000000 0.592527 0.090932 0.145369
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108 H 10 X 0.000000 0.004572 0.000000 0.000000 0.000000
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109 H 10 Y -0.322394 0.000000 0.220891 -0.197464 -0.451061
|
|
110 H 10 Z 0.063829 0.000000 0.135653 0.125713 0.596823
|
|
|
|
101 102 103 104
|
|
3.2051 3.3110 3.4593 3.9123
|
|
A A A A
|
|
1 C 1 S -0.061361 0.028937 0.029770 0.083534
|
|
2 C 1 S -0.169823 -0.017024 -0.032481 0.124703
|
|
3 C 1 S -0.710762 -2.094437 -3.872343 -0.361748
|
|
4 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 C 1 Y 0.026359 -0.155039 -0.287522 -0.178726
|
|
6 C 1 Z 0.395546 0.206768 -0.034570 0.338136
|
|
7 C 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 C 1 Y -0.119328 0.992349 0.406600 -0.409329
|
|
9 C 1 Z -0.013444 -0.238853 -1.574433 0.210039
|
|
10 C 1 XX 0.222632 0.320663 0.322696 0.205971
|
|
11 C 1 YY 0.360385 -0.036525 0.228424 0.429914
|
|
12 C 1 ZZ -0.583017 -0.284138 -0.551121 -0.635885
|
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
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|
15 C 1 YZ 0.485492 0.546164 0.518916 1.402383
|
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16 C 2 S -0.061361 -0.028937 -0.029770 -0.083534
|
|
17 C 2 S -0.169823 0.017024 0.032481 -0.124703
|
|
18 C 2 S -0.710762 2.094437 3.872343 0.361748
|
|
19 C 2 X 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y -0.026359 -0.155039 -0.287522 -0.178726
|
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21 C 2 Z 0.395546 -0.206768 0.034570 -0.338136
|
|
22 C 2 X 0.000000 0.000000 0.000000 0.000000
|
|
23 C 2 Y 0.119328 0.992349 0.406600 -0.409329
|
|
24 C 2 Z -0.013444 0.238853 1.574433 -0.210039
|
|
25 C 2 XX 0.222632 -0.320663 -0.322696 -0.205971
|
|
26 C 2 YY 0.360385 0.036525 -0.228424 -0.429914
|
|
27 C 2 ZZ -0.583017 0.284138 0.551121 0.635885
|
|
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
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|
30 C 2 YZ -0.485492 0.546164 0.518916 1.402383
|
|
31 C 3 S 0.125100 0.179095 -0.060004 -0.059407
|
|
32 C 3 S 0.322107 0.450618 -0.036041 -0.140874
|
|
33 C 3 S 1.166452 1.702756 3.070873 -0.169013
|
|
34 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
35 C 3 Y 0.474463 -0.247540 0.147039 0.326118
|
|
36 C 3 Z 0.090850 0.533541 0.033356 0.013637
|
|
37 C 3 X 0.000000 0.000000 0.000000 0.000000
|
|
38 C 3 Y 0.074585 -0.538404 -1.548939 0.546383
|
|
39 C 3 Z -0.049390 0.905074 -0.913903 -0.364564
|
|
40 C 3 XX -0.316536 -0.237856 -0.338983 0.015515
|
|
41 C 3 YY 1.143406 0.087962 0.352738 1.092959
|
|
42 C 3 ZZ -0.826871 0.149894 -0.013755 -1.108474
|
|
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 0.264111 -0.118882 0.564592 0.205109
|
|
46 C 4 S 0.125100 -0.179095 0.060004 0.059407
|
|
47 C 4 S 0.322107 -0.450618 0.036041 0.140874
|
|
48 C 4 S 1.166452 -1.702756 -3.070873 0.169013
|
|
49 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
50 C 4 Y -0.474463 -0.247540 0.147039 0.326118
|
|
51 C 4 Z 0.090850 -0.533541 -0.033356 -0.013637
|
|
52 C 4 X 0.000000 0.000000 0.000000 0.000000
|
|
53 C 4 Y -0.074585 -0.538404 -1.548939 0.546383
|
|
54 C 4 Z -0.049390 -0.905074 0.913903 0.364564
|
|
55 C 4 XX -0.316536 0.237856 0.338983 -0.015515
|
|
56 C 4 YY 1.143406 -0.087962 -0.352738 -1.092959
|
|
57 C 4 ZZ -0.826871 -0.149894 0.013755 1.108474
|
|
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 -0.264111 -0.118882 0.564592 0.205109
|
|
61 N 5 S 0.190776 0.165548 0.392955 -0.016475
|
|
62 N 5 S 0.384944 0.325245 0.639924 0.047769
|
|
63 N 5 S -0.442239 -0.949178 -4.151041 1.299744
|
|
64 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
65 N 5 Y 0.146846 -0.117689 0.407045 0.022970
|
|
66 N 5 Z -0.165452 0.046713 -0.078744 -0.100224
|
|
67 N 5 X 0.000000 0.000000 0.000000 0.000000
|
|
68 N 5 Y 0.073216 -1.371817 2.151066 -0.006006
|
|
69 N 5 Z 0.276640 0.974401 0.458383 -0.207330
|
|
70 N 5 XX 0.137472 0.171163 0.567296 -0.253469
|
|
71 N 5 YY 0.152715 0.400146 -1.044178 0.522661
|
|
72 N 5 ZZ -0.290187 -0.571309 0.476882 -0.269192
|
|
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 -0.196167 0.773127 0.016725 -0.698998
|
|
76 N 6 S 0.190776 -0.165548 -0.392955 0.016475
|
|
77 N 6 S 0.384944 -0.325245 -0.639924 -0.047769
|
|
78 N 6 S -0.442239 0.949178 4.151041 -1.299744
|
|
79 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
80 N 6 Y -0.146846 -0.117689 0.407045 0.022970
|
|
81 N 6 Z -0.165452 -0.046713 0.078744 0.100224
|
|
82 N 6 X 0.000000 0.000000 0.000000 0.000000
|
|
83 N 6 Y -0.073216 -1.371817 2.151066 -0.006006
|
|
84 N 6 Z 0.276640 -0.974401 -0.458383 0.207330
|
|
85 N 6 XX 0.137472 -0.171163 -0.567296 0.253469
|
|
86 N 6 YY 0.152715 -0.400146 1.044178 -0.522661
|
|
87 N 6 ZZ -0.290187 0.571309 -0.476882 0.269192
|
|
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 0.196167 0.773127 0.016725 -0.698998
|
|
91 H 7 S -1.129803 -0.141760 -0.390936 -0.814509
|
|
92 H 7 S -0.233452 -0.013952 0.245883 -0.168248
|
|
93 H 7 X 0.000000 0.000000 0.000000 0.000000
|
|
94 H 7 Y 0.804526 0.095559 0.410383 0.433750
|
|
95 H 7 Z 0.018646 -0.051021 -0.224914 0.063632
|
|
96 H 8 S -1.129803 0.141760 0.390936 0.814509
|
|
97 H 8 S -0.233452 0.013952 -0.245883 0.168248
|
|
98 H 8 X 0.000000 0.000000 0.000000 0.000000
|
|
99 H 8 Y -0.804526 0.095559 0.410383 0.433750
|
|
100 H 8 Z 0.018646 0.051021 0.224914 -0.063632
|
|
101 H 9 S 0.694608 0.615948 0.631163 1.104091
|
|
102 H 9 S 0.138804 -0.005609 -0.227877 0.184594
|
|
103 H 9 X 0.000000 0.000000 0.000000 0.000000
|
|
104 H 9 Y -0.431517 -0.228010 -0.259723 -0.303438
|
|
105 H 9 Z 0.321706 0.408249 0.383943 0.539649
|
|
106 H 10 S 0.694608 -0.615948 -0.631163 -1.104091
|
|
107 H 10 S 0.138804 0.005609 0.227877 -0.184594
|
|
108 H 10 X 0.000000 0.000000 0.000000 0.000000
|
|
109 H 10 Y 0.431517 -0.228010 -0.259723 -0.303438
|
|
110 H 10 Z 0.321706 -0.408249 -0.383943 -0.539649
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 1.90 TOTAL CPU TIME = 4.4 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 94.40%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 C 1 S 2.00438 1.86672
|
|
2 C 1 S 0.66524 0.48165
|
|
3 C 1 S 0.45333 0.27007
|
|
4 C 1 X 0.51403 0.45844
|
|
5 C 1 Y 0.75952 0.67279
|
|
6 C 1 Z 0.74203 0.64947
|
|
7 C 1 X 0.42686 0.44619
|
|
8 C 1 Y 0.19172 0.30880
|
|
9 C 1 Z 0.20532 0.33917
|
|
10 C 1 XX 0.01829 0.08518
|
|
11 C 1 YY 0.01002 0.18748
|
|
12 C 1 ZZ 0.01241 0.18530
|
|
13 C 1 XY 0.00787 0.02672
|
|
14 C 1 XZ 0.03101 0.01532
|
|
15 C 1 YZ 0.00000 0.07984
|
|
16 C 2 S 2.00438 1.86672
|
|
17 C 2 S 0.66524 0.48165
|
|
18 C 2 S 0.45333 0.27007
|
|
19 C 2 X 0.51403 0.45844
|
|
20 C 2 Y 0.75952 0.67279
|
|
21 C 2 Z 0.74203 0.64947
|
|
22 C 2 X 0.42686 0.44619
|
|
23 C 2 Y 0.19172 0.30880
|
|
24 C 2 Z 0.20532 0.33917
|
|
25 C 2 XX 0.01829 0.08518
|
|
26 C 2 YY 0.01002 0.18748
|
|
27 C 2 ZZ 0.01241 0.18530
|
|
28 C 2 XY 0.00787 0.02672
|
|
29 C 2 XZ 0.03101 0.01532
|
|
30 C 2 YZ 0.00000 0.07984
|
|
31 C 3 S 2.00394 1.86959
|
|
32 C 3 S 0.67679 0.48872
|
|
33 C 3 S 0.37805 0.27022
|
|
34 C 3 X 0.51975 0.46988
|
|
35 C 3 Y 0.73433 0.65169
|
|
36 C 3 Z 0.73814 0.65151
|
|
37 C 3 X 0.40853 0.43391
|
|
38 C 3 Y 0.17933 0.34151
|
|
39 C 3 Z 0.11041 0.27864
|
|
40 C 3 XX 0.03822 0.08422
|
|
41 C 3 YY 0.01066 0.20022
|
|
42 C 3 ZZ 0.00725 0.21303
|
|
43 C 3 XY 0.01797 0.01129
|
|
44 C 3 XZ 0.03194 0.04030
|
|
45 C 3 YZ 0.00000 0.07023
|
|
46 C 4 S 2.00394 1.86959
|
|
47 C 4 S 0.67679 0.48872
|
|
48 C 4 S 0.37805 0.27022
|
|
49 C 4 X 0.51975 0.46988
|
|
50 C 4 Y 0.73433 0.65169
|
|
51 C 4 Z 0.73814 0.65151
|
|
52 C 4 X 0.40853 0.43391
|
|
53 C 4 Y 0.17933 0.34151
|
|
54 C 4 Z 0.11041 0.27864
|
|
55 C 4 XX 0.03822 0.08422
|
|
56 C 4 YY 0.01066 0.20022
|
|
57 C 4 ZZ 0.00725 0.21303
|
|
58 C 4 XY 0.01797 0.01129
|
|
59 C 4 XZ 0.03194 0.04030
|
|
60 C 4 YZ 0.00000 0.07023
|
|
61 N 5 S 2.00339 1.89835
|
|
62 N 5 S 0.79946 0.58574
|
|
63 N 5 S 0.79189 0.40664
|
|
64 N 5 X 0.57156 0.52503
|
|
65 N 5 Y 0.73109 0.66922
|
|
66 N 5 Z 0.93140 0.87336
|
|
67 N 5 X 0.48635 0.51322
|
|
68 N 5 Y 0.28211 0.39953
|
|
69 N 5 Z 0.53816 0.56161
|
|
70 N 5 XX 0.01571 0.15299
|
|
71 N 5 YY 0.01315 0.20031
|
|
72 N 5 ZZ 0.00910 0.18067
|
|
73 N 5 XY 0.00788 0.01714
|
|
74 N 5 XZ 0.01519 0.00997
|
|
75 N 5 YZ 0.00000 0.03619
|
|
76 N 6 S 2.00339 1.89835
|
|
77 N 6 S 0.79946 0.58574
|
|
78 N 6 S 0.79189 0.40664
|
|
79 N 6 X 0.57156 0.52503
|
|
80 N 6 Y 0.73109 0.66922
|
|
81 N 6 Z 0.93140 0.87336
|
|
82 N 6 X 0.48635 0.51322
|
|
83 N 6 Y 0.28211 0.39953
|
|
84 N 6 Z 0.53816 0.56161
|
|
85 N 6 XX 0.01571 0.15299
|
|
86 N 6 YY 0.01315 0.20031
|
|
87 N 6 ZZ 0.00910 0.18067
|
|
88 N 6 XY 0.00788 0.01714
|
|
89 N 6 XZ 0.01519 0.00997
|
|
90 N 6 YZ 0.00000 0.03619
|
|
91 H 7 S 0.76186 0.60838
|
|
92 H 7 S 0.15620 0.23753
|
|
93 H 7 X 0.00508 0.01627
|
|
94 H 7 Y 0.02308 0.04349
|
|
95 H 7 Z 0.00334 0.01213
|
|
96 H 8 S 0.76186 0.60838
|
|
97 H 8 S 0.15620 0.23753
|
|
98 H 8 X 0.00508 0.01627
|
|
99 H 8 Y 0.02308 0.04349
|
|
100 H 8 Z 0.00334 0.01213
|
|
101 H 9 S 0.75740 0.59331
|
|
102 H 9 S 0.16700 0.23751
|
|
103 H 9 X 0.00536 0.01632
|
|
104 H 9 Y 0.00929 0.02227
|
|
105 H 9 Z 0.01762 0.03470
|
|
106 H 10 S 0.75740 0.59331
|
|
107 H 10 S 0.16700 0.23751
|
|
108 H 10 X 0.00536 0.01632
|
|
109 H 10 Y 0.00929 0.02227
|
|
110 H 10 Z 0.01762 0.03470
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3 4 5
|
|
|
|
1 4.7733864
|
|
2 0.5591002 4.7733864
|
|
3 0.4970215 -0.0626358 4.5707410
|
|
4 -0.0626358 0.4970215 -0.0244678 4.5707410
|
|
5 -0.0480009 -0.0216078 0.5614941 -0.0928368 6.4710577
|
|
6 -0.0216078 -0.0480009 -0.0928368 0.5614941 0.3404951
|
|
7 -0.0467252 0.0052644 0.4293747 -0.0007536 -0.0214827
|
|
8 0.0052644 -0.0467252 -0.0007536 0.4293747 0.0035954
|
|
9 0.4241456 -0.0379131 -0.0272128 0.0045954 0.0041347
|
|
10 -0.0379131 0.4241456 0.0045954 -0.0272128 -0.0004224
|
|
|
|
6 7 8 9 10
|
|
|
|
6 6.4710577
|
|
7 0.0035954 0.5861324
|
|
8 -0.0214827 0.0000345 0.5861324
|
|
9 -0.0004224 -0.0057965 -0.0000895 0.6031288
|
|
10 0.0041347 -0.0000895 -0.0057965 -0.0079060 0.6031288
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 C 6.042035 -0.042035 6.073155 -0.073155
|
|
2 C 6.042035 -0.042035 6.073155 -0.073155
|
|
3 C 5.855320 0.144680 6.074957 -0.074957
|
|
4 C 5.855320 0.144680 6.074957 -0.074957
|
|
5 N 7.196426 -0.196426 7.029989 -0.029989
|
|
6 N 7.196426 -0.196426 7.029989 -0.029989
|
|
7 H 0.949554 0.050446 0.917793 0.082207
|
|
8 H 0.949554 0.050446 0.917793 0.082207
|
|
9 H 0.956664 0.043336 0.904106 0.095894
|
|
10 H 0.956664 0.043336 0.904106 0.095894
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04
|
|
2 C 3.12 2.84 0.08 0.00 0.00 0.00 0.00 6.04
|
|
3 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86
|
|
4 C 3.06 2.69 0.11 0.00 0.00 0.00 0.00 5.86
|
|
5 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20
|
|
6 N 3.59 3.54 0.06 0.00 0.00 0.00 0.00 7.20
|
|
7 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
8 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.95
|
|
9 H 0.92 0.03 0.00 0.00 0.00 0.00 0.00 0.96
|
|
10 H 0.92 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 1.377 1.525 1 3 1.395 1.361 1 6 2.762 0.091
|
|
1 9 1.079 0.981 2 4 1.395 1.361 2 5 2.762 0.091
|
|
2 10 1.079 0.981 3 4 2.638 0.084 3 5 1.332 1.567
|
|
3 7 1.080 0.987 4 6 1.332 1.567 4 8 1.080 0.987
|
|
5 6 1.336 1.305
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 C 3.947 3.947 -0.000
|
|
2 C 3.947 3.947 -0.000
|
|
3 C 3.995 3.995 -0.000
|
|
4 C 3.995 3.995 0.000
|
|
5 N 2.987 2.987 -0.000
|
|
6 N 2.987 2.987 0.000
|
|
7 H 0.989 0.989 -0.000
|
|
8 H 0.989 0.989 0.000
|
|
9 H 0.985 0.985 -0.000
|
|
10 H 0.985 0.985 -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 -4.289193 4.289193
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.4 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 93.42%
|
|
|
|
---------------------------
|
|
COUPLED CLUSTER CALCULATION
|
|
---------------------------
|
|
CCTYP =CR-CC(Q)
|
|
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 = -321.5059071956
|
|
|
|
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 3.55 SECONDS.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3052895
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 6.49 TOTAL CPU TIME = 10.9 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 11.3 SECONDS, CPU UTILIZATION IS 96.54%
|
|
|
|
-----------------------
|
|
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,
|
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J. CHEM. PHYS. 120, 1715-1738 (2004).
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IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
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OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
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M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
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J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
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*****************************************************************
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THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
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CCSD
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CCSD[T]
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CCSD(T)
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R-CCSD[T]
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R-CCSD(T)
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CR-CCSD[T]
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CR-CCSD(T)
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THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
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THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
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CONVERGENCE THRESHOLD: 1.0E-07
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MAXIMUM NUMBER OF ITERATIONS: 30
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MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39483303 WORDS.
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THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 9178592 WORDS.
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3052895 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
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2174 [IJ|KL] TYPE, 40885 [AJ|KL] TYPE,
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111834 [AB|IJ] TYPE, 205412 [IA|BJ] TYPE,
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1128414 [AB|CI] TYPE, 1564176 [AB|CD] TYPE.
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TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
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....... DONE WITH CC INTEGRAL PREPARATION .......
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STEP CPU TIME = 1.70 TOTAL CPU TIME = 12.6 ( 0.2 MIN)
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TOTAL WALL CLOCK TIME= 13.0 SECONDS, CPU UTILIZATION IS 96.92%
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MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 15690291 WORDS.
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ITER: 1 CCSD CORR. ENERGY: -0.8327984750 CONV.: 1.8587E-02
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ITER: 2 CCSD CORR. ENERGY: -0.8546528180 CONV.: -1.0405E-02
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ITER: 3 CCSD CORR. ENERGY: -0.8555017001 CONV.: -3.1327E-03
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ITER: 4 CCSD CORR. ENERGY: -0.8578220094 CONV.: 1.7087E-02
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ITER: 5 CCSD CORR. ENERGY: -0.8579258751 CONV.: 1.6827E-02
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ITER: 6 CCSD CORR. ENERGY: -0.8593833500 CONV.: 1.3316E-02
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ITER: 7 CCSD CORR. ENERGY: -0.8640540421 CONV.: 1.8426E-03
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ITER: 8 CCSD CORR. ENERGY: -0.8648463885 CONV.: -3.5178E-04
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ITER: 9 CCSD CORR. ENERGY: -0.8648641495 CONV.: -1.0782E-04
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ITER: 10 CCSD CORR. ENERGY: -0.8648774420 CONV.: -5.8230E-05
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ITER: 11 CCSD CORR. ENERGY: -0.8648732918 CONV.: -2.6437E-05
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ITER: 12 CCSD CORR. ENERGY: -0.8648752188 CONV.: -1.1797E-05
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ITER: 13 CCSD CORR. ENERGY: -0.8648742949 CONV.: -7.4383E-06
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ITER: 14 CCSD CORR. ENERGY: -0.8648743306 CONV.: -2.6238E-06
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ITER: 15 CCSD CORR. ENERGY: -0.8648744073 CONV.: -1.1029E-06
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ITER: 16 CCSD CORR. ENERGY: -0.8648744643 CONV.: -1.7349E-07
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ITER: 17 CCSD CORR. ENERGY: -0.8648744940 CONV.: -1.1908E-07
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ITER: 18 CCSD CORR. ENERGY: -0.8648744905 CONV.: -4.0235E-08
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ITER: 19 CCSD CORR. ENERGY: -0.8648744943 CONV.: -4.0235E-08
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THE CCSD ITERATIONS HAVE CONVERGED
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MBPT(2) CORRELATION ENERGY: -0.8387405420
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CCSD CORRELATION ENERGY: -0.8648744943
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T1 DIAGNOSTIC = 0.01129173
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NORM OF THE T1 VECTOR= 0.06184733
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NORM OF THE T2 VECTOR= 0.51924980
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THE FIVE LARGEST T1 AMPLITUDES ARE:
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T1 AMPLITUDE IS 0.021373 FOR I= 21 -> A= 38
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T1 AMPLITUDE IS 0.016116 FOR I= 20 -> A= 53
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T1 AMPLITUDE IS -0.014211 FOR I= 20 -> A= 36
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T1 AMPLITUDE IS -0.013366 FOR I= 19 -> A= 37
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T1 AMPLITUDE IS -0.013322 FOR I= 19 -> A= 29
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THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
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T2 AMPLITUDE IS -0.091779 FOR I,J= 20 20 -> A,B= 22 22
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T2 AMPLITUDE IS -0.083743 FOR I,J= 21 21 -> A,B= 23 23
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T2 AMPLITUDE IS 0.053923 FOR I,J= 20 21 -> A,B= 23 22
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T2 AMPLITUDE IS -0.042836 FOR I,J= 21 21 -> A,B= 22 22
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T2 AMPLITUDE IS 0.040387 FOR I,J= 17 21 -> A,B= 23 28
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PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
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EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
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....... DONE WITH CC AMPLITUDE ITERATIONS .......
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STEP CPU TIME = 70.66 TOTAL CPU TIME = 83.2 ( 1.4 MIN)
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TOTAL WALL CLOCK TIME= 83.9 SECONDS, CPU UTILIZATION IS 99.20%
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 13103044 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 10699862 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 19276667 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10979987 WORDS.
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THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11260112 WORDS.
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MEMORY USAGE BY WDEX: 10699862 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY INTQUAT2: 13799912 NEEDED, 39999902 AVAILABLE
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 10978742 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 11258867 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 13101799 WORDS.
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MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 3673082 WORDS.
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MEMORY USAGE BY RANK1: 5221862 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2HPT2: 13950225 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2PPT2: 12400200 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2HHT3: 7860750 NEEDED, 39999902 AVAILABLE
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MEMORY USAGE BY T2WWT3: 14799912 NEEDED, 39999902 AVAILABLE
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MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.23250375 WORDS
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SUMMARY OF RESULTS
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REFERENCE ENERGY: -262.6698734554
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MBPT(2) ENERGY: -263.5086139974 CORR.E= -0.8387405420
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CCSD ENERGY: -263.5347479496 CORR.E= -0.8648744943
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CCSD[T] ENERGY: -263.5750081022 CORR.E= -0.9051346468
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CCSD(T) ENERGY: -263.5739685173 CORR.E= -0.9040950620
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R-CCSD[T] ENERGY: -263.5647306034 CORR.E= -0.8948571481
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R-CCSD(T) ENERGY: -263.5639261215 CORR.E= -0.8940526661
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CR-CCSD[T] ENERGY: -263.5616048918 CORR.E= -0.8917314365
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CR-CCSD(T) ENERGY: -263.5608473759 CORR.E= -0.8909739205
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R-CCSD[T] DENOMINATOR 1.3427814910
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R-CCSD(T) DENOMINATOR 1.3441749490
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CCSD(TQ),B ENERGY: -263.5744545990 CORR.E= -0.9045811436
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R1-CCSD(TQ),A ENERGY: -263.5632356454 CORR.E= -0.8933621901
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R1-CCSD(TQ),B ENERGY: -263.5632427278 CORR.E= -0.8933692724
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R2-CCSD(TQ),A ENERGY: -263.5638313386 CORR.E= -0.8939578832
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R2-CCSD(TQ),B ENERGY: -263.5636020954 CORR.E= -0.8937286400
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CR-CCSD(TQ),A ENERGY: -263.5638428171 CORR.E= -0.8939693617
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CR-CCSD(TQ),B ENERGY: -263.5636548399 CORR.E= -0.8937813845
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CCSD(TQ),A DENOMINATOR 1.3904565595
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CCSD(TQ),B DENOMINATOR 1.3934710819
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THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
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COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -263.5636548399
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..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
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STEP CPU TIME = 1460.10 TOTAL CPU TIME = 1543.3 ( 25.7 MIN)
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TOTAL WALL CLOCK TIME= 1552.4 SECONDS, CPU UTILIZATION IS 99.42%
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39483401 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:21:20 2021
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DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 1475.378 + 67.981 = 1543.359
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----------------------------------------
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ddikick.x: exited gracefully.
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----- accounting info -----
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Files used on the master node compute-1-4.local were:
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-rw-rw-r-- 1 scemama scemama 187227 Jul 26 15:55 /state/partition1/1174825/pyridazine.dat
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-rw-rw-r-- 1 scemama scemama 1040 Jul 26 15:55 /state/partition1/1174825/pyridazine.F05
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-rw-rw-r-- 1 scemama scemama 109089696 Jul 26 15:55 /state/partition1/1174825/pyridazine.F08
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-rw-rw-r-- 1 scemama scemama 36762080 Jul 26 15:55 /state/partition1/1174825/pyridazine.F09
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-rw-rw-r-- 1 scemama scemama 2290400 Jul 26 16:21 /state/partition1/1174825/pyridazine.F10
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-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:11 /state/partition1/1174825/pyridazine.F41
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-rw-rw-r-- 1 scemama scemama 55112 Jul 26 16:11 /state/partition1/1174825/pyridazine.F42
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-rw-rw-r-- 1 scemama scemama 5580090000 Jul 26 16:20 /state/partition1/1174825/pyridazine.F43
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-rw-rw-r-- 1 scemama scemama 199880800 Jul 26 16:11 /state/partition1/1174825/pyridazine.F61
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-rw-rw-r-- 1 scemama scemama 6865408 Jul 26 15:56 /state/partition1/1174825/pyridazine.F70
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-rw-rw-r-- 1 scemama scemama 124101600 Jul 26 15:56 /state/partition1/1174825/pyridazine.F71
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-rw-rw-r-- 1 scemama scemama 1116128224 Jul 26 15:55 /state/partition1/1174825/pyridazine.F72
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-rw-rw-r-- 1 scemama scemama 39840 Jul 26 15:57 /state/partition1/1174825/pyridazine.F73
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-rw-rw-r-- 1 scemama scemama 86801400 Jul 26 15:57 /state/partition1/1174825/pyridazine.F74
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-rw-rw-r-- 1 scemama scemama 6083813680 Jul 26 15:58 /state/partition1/1174825/pyridazine.F75
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-rw-rw-r-- 1 scemama scemama 8964000 Jul 26 15:58 /state/partition1/1174825/pyridazine.F76
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-rw-rw-r-- 1 scemama scemama 274457760 Jul 26 15:58 /state/partition1/1174825/pyridazine.F77
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-rw-rw-r-- 1 scemama scemama 99201600 Jul 26 16:11 /state/partition1/1174825/pyridazine.F79
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-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 15:56 /state/partition1/1174825/pyridazine.F85
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-rw-rw-r-- 1 scemama scemama 379666568 Jul 26 16:11 /state/partition1/1174825/pyridazine.F86
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