mirror of
https://github.com/LCPQ/quantum_package
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2163 lines
125 KiB
Plaintext
2163 lines
125 KiB
Plaintext
----- GAMESS execution script -----
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This job is running on host lpqsv7.ups-tlse.fr
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under operating system Linux at Mon Dec 15 17:17:10 CET 2014
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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/sda1 16126920 9187160 6120560 61% /
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/opt/openmpi/bin/mpirun -np 2 /share/apps/gamess//gamess.ifort.x /home/giner/ETHYLENE/CASSCF/cc-pVDZ/GD/ethylen.CAS1212
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******************************************************
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* GAMESS VERSION = 22 FEB 2006 (R5) *
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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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***************** AMD 64 BIT 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, ROB BELL,
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PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
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CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
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MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
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HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
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LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
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NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI
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UNIVERSITY OF SOUTHERN DENMARK: 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: MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, 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: KAZUYA ISHIMURA AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
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KYUSHU UNIVERSITY:
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER
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EXECUTION OF GAMESS BEGUN Mon Dec 15 17:17:11 2014
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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
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INPUT CARD> COORD= UNIQUE UNITS=ANGS
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INPUT CARD> RUNTYP=ENERGY
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INPUT CARD> SCFTYP=MCSCF
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INPUT CARD> CITYP=NONE
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INPUT CARD> MULT= 1
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INPUT CARD> ICHARG= 0
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INPUT CARD> MAXIT=100
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INPUT CARD> ISPHER = 1
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INPUT CARD> QMTTOL = 1.e-12
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INPUT CARD> INTTYP=RYSQUAD
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INPUT CARD> GRDTYP=HONDO
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INPUT CARD> ITOL=40
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INPUT CARD> ICUT=40
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM MEMORY=2757400
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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=MOREAD
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INPUT CARD> NORB=48
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INPUT CARD> PRTMO=.T.
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INPUT CARD> $END
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INPUT CARD> NORDER=1
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INPUT CARD> IORDER(3)=7
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INPUT CARD> IORDER(7)=3
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INPUT CARD> IORDER(10)=12
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INPUT CARD> IORDER(12)=10
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> DIRSCF=.F.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $TRANS DIRTRF=.F. $END
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INPUT CARD>
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INPUT CARD> $MCSCF
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INPUT CARD> FOCAS=.F. SOSCF=.F. FULLNR=.T.
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INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f.
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INPUT CARD> MAXIT=1000
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $DRT
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INPUT CARD> NMCC=2 NDOC=6 NAOS=0 NBOS=0 NVAL=6 NEXT=0 ISTSYM=1
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INPUT CARD> FORS=.TRUE.
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INPUT CARD> GROUP=D2H
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INPUT CARD> MXNINT= 600000
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INPUT CARD> NPRT=0
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INPUT CARD> $END
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..... DONE SETTING UP THE RUN .....
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2757400 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
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RUN TITLE
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---------
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ethylen
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THE POINT GROUP OF THE MOLECULE IS DNH
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THE ORDER OF THE PRINCIPAL AXIS IS 2
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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C1 6.0 0.0000000000 0.0000000000 -1.2651715488
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C1 6.0 0.0000000000 0.0000000000 1.2651715488
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H1 1.0 0.0000000000 -1.7515341057 2.3259314375
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H1 1.0 0.0000000000 1.7515341057 -2.3259314375
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H1 1.0 0.0000000000 -1.7515341057 -2.3259314375
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H1 1.0 0.0000000000 1.7515341057 2.3259314375
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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C1 C1 H1 H1
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1 C1 0.0000000 1.3390000 * 2.1143192 * 1.0835973 *
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2 C1 1.3390000 * 0.0000000 1.0835973 * 2.1143192 *
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3 H1 2.1143192 * 1.0835973 * 0.0000000 3.0815802
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4 H1 1.0835973 * 2.1143192 * 3.0815802 0.0000000
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5 H1 1.0835973 * 2.1143192 * 2.4616600 * 1.8537440 *
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6 H1 2.1143192 * 1.0835973 * 1.8537440 * 2.4616600 *
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H1 H1
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1 C1 1.0835973 * 2.1143192 *
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2 C1 2.1143192 * 1.0835973 *
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3 H1 2.4616600 * 1.8537440 *
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4 H1 1.8537440 * 2.4616600 *
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5 H1 0.0000000 3.0815802
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6 H1 3.0815802 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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C1
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7 S 1 6665.0000000 0.000691583963
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7 S 2 1000.0000000 0.005325796153
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7 S 3 228.0000000 0.027060721042
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7 S 4 64.7100000 0.101656846141
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7 S 5 21.0600000 0.274574823617
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7 S 6 7.4950000 0.448294318924
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7 S 7 2.7970000 0.284902610715
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7 S 8 0.5215000 0.015194859206
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8 S 9 6665.0000000 -0.000293269653
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8 S 10 1000.0000000 -0.002318035474
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8 S 11 228.0000000 -0.011499786039
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8 S 12 64.7100000 -0.046826727010
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8 S 13 21.0600000 -0.128466168750
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8 S 14 7.4950000 -0.301266272463
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8 S 15 2.7970000 -0.255630702330
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8 S 16 0.5215000 1.093793361012
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9 S 17 0.1596000 1.000000000000
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10 P 18 9.4390000 0.056979251590
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10 P 19 2.0020000 0.313207211501
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10 P 20 0.5456000 0.760376741738
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11 P 21 0.1517000 1.000000000000
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12 D 22 0.5500000 1.000000000000
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H1
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22 S 23 13.0100000 0.033498726390
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22 S 24 1.9620000 0.234800801174
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22 S 25 0.4446000 0.813682957883
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23 S 26 0.1220000 1.000000000000
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24 P 27 0.7270000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 24
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50
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NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
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THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
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NUMBER OF ELECTRONS = 16
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 8
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TOTAL NUMBER OF ATOMS = 6
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THE NUCLEAR REPULSION ENERGY IS 33.2988657450
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$CONTRL OPTIONS
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---------------
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SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN
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MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
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MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
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ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =ANGS
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PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
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NPRINT= 7 IREST = 0 GEOM =INPUT
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NORMF = 0 NORMP = 0 ITOL = 40 ICUT = 40
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INTTYP=RYSQUAD GRDTYP=RYSQUAD QMTTOL= 1.0E-12
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$SYSTEM OPTIONS
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---------------
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REPLICATED MEMORY= 2757400 WORDS (ON EVERY NODE).
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DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
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MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
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TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2757400 WORDS.
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TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS.
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PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
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----------------
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PROPERTIES INPUT
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----------------
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MOMENTS FIELD POTENTIAL DENSITY
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IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
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WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
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OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
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IEMINT= 0 IEFINT= 0 IEDINT= 0
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MORB = 0
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-------------------------------
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INTEGRAL TRANSFORMATION OPTIONS
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-------------------------------
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NWORD = 0 CUTOFF = 1.0E-09
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MPTRAN = 0 DIRTRF = F
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AOINTS =DIST
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----------------------
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MCSCF INPUT PARAMETERS
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----------------------
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CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F
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SECULAR EQUATION METHOD CISTEP = GUGA
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--- GENERAL INPUT OPTIONS:
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MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05
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DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
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EKT = F NPUNCH= 2 NWORD = 0
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--- INPUT FOR FULLNR CONVERGER:
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METHOD=DM2 FORS = F DROPC = T
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LINSER= F FCORE = F NORB = 50
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----------------------
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INTEGRAL INPUT OPTIONS
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----------------------
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NOPK = 1 NORDER= 0 SCHWRZ= T
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------------------------------------------
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THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
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------------------------------------------
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-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
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AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
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SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 48
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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AG = 11 AU = 2 B3U = 4 B3G = 7 B1G = 2
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B1U = 11 B2U = 7 B2G = 4
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..... DONE SETTING UP THE RUN .....
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STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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TIME TO DO DIPOLE INTEGRALS= 0.01
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...... END OF ONE-ELECTRON INTEGRALS ......
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STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =MOREAD NORB = 48 NORDER= 0
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MIX = F PRTMO = T PUNMO = F
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TOLZ = 1.0E-08 TOLE = 1.0E-05
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SYMDEN= F PURIFY= F
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INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
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STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
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NUMBER OF CARTESIAN ATOMIC ORBITALS= 50
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NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2
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NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
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TOTAL NUMBER OF MOS IN VARIATION SPACE= 48
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EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
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14 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
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1=AG 2=B1U 3=AG 4=B1U 5=B2U 6=B3G 7=AG
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8=B3U 9=B2G 10=B2U 11=B1U 12=AG 13=B1U 14=B3G
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15=B2U 16=B3U 17=AG 18=AG 19=B1G 20=B1U 21=AU
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||
22=B3U 23=B3G 24=B2G 25=B1U 26=AG 27=B2U 28=B3G
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29=B2U 30=AG 31=B1U 32=B1G 33=B3U 34=B2G 35=AG
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||
36=B2G 37=B3G 38=B2U 39=B1U 40=AU 41=AG 42=B1U
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43=B3G 44=AG 45=B3G 46=B1U 47=B2U 48=B1U
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||
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----------------------
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INITIAL GUESS ORBITALS
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----------------------
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1 2 3 4 5
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-21.7799 -21.7807 -7.6786 -6.6961 -6.6246
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AG B1U AG B1U B2U
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1 C 1 S 0.708188 0.708811 -0.022036 -0.011088 0.000000
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||
2 C 1 S 0.002557 0.003170 0.294827 0.241844 0.000000
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||
3 C 1 S -0.004075 -0.006457 0.189138 0.148152 0.000000
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||
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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||
5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.315069
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||
6 C 1 Z -0.000254 -0.000148 0.063481 -0.161102 0.000000
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||
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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||
8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.114680
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||
9 C 1 Z 0.000426 -0.001046 0.007953 -0.076932 0.000000
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||
10 C 1 XX -0.000298 -0.000818 -0.007164 0.001167 0.000000
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||
11 C 1 YY 0.000069 0.000448 -0.007578 0.009423 0.000000
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||
12 C 1 ZZ 0.000228 0.000369 0.014742 -0.010590 0.000000
|
||
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000915
|
||
16 C 2 S 0.708188 -0.708811 -0.022036 0.011088 0.000000
|
||
17 C 2 S 0.002557 -0.003170 0.294827 -0.241844 0.000000
|
||
18 C 2 S -0.004075 0.006457 0.189138 -0.148152 0.000000
|
||
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.315069
|
||
21 C 2 Z 0.000254 -0.000148 -0.063481 -0.161102 0.000000
|
||
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.114680
|
||
24 C 2 Z -0.000426 -0.001046 -0.007953 -0.076932 0.000000
|
||
25 C 2 XX -0.000298 0.000818 -0.007164 -0.001167 0.000000
|
||
26 C 2 YY 0.000069 -0.000448 -0.007578 -0.009423 0.000000
|
||
27 C 2 ZZ 0.000228 -0.000369 0.014742 0.010590 0.000000
|
||
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000915
|
||
31 H 3 S -0.000186 0.000395 0.132304 -0.196530 -0.208208
|
||
32 H 3 S 0.001040 -0.000707 0.017576 -0.036996 -0.062389
|
||
33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
34 H 3 Y -0.000274 0.000456 0.015467 -0.019634 -0.009305
|
||
35 H 3 Z 0.000067 -0.000283 -0.009888 0.008201 0.010121
|
||
36 H 4 S -0.000186 -0.000395 0.132304 0.196530 0.208208
|
||
37 H 4 S 0.001040 0.000707 0.017576 0.036996 0.062389
|
||
38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
39 H 4 Y 0.000274 0.000456 -0.015467 -0.019634 -0.009305
|
||
40 H 4 Z -0.000067 -0.000283 0.009888 0.008201 0.010121
|
||
41 H 5 S -0.000186 -0.000395 0.132304 0.196530 -0.208208
|
||
42 H 5 S 0.001040 0.000707 0.017576 0.036996 -0.062389
|
||
43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
44 H 5 Y -0.000274 -0.000456 0.015467 0.019634 -0.009305
|
||
45 H 5 Z -0.000067 -0.000283 0.009888 0.008201 -0.010121
|
||
46 H 6 S -0.000186 0.000395 0.132304 -0.196530 0.208208
|
||
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B1U AG B1U B3G B2U
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B3U AG AG B1G B1U
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AG B2U B3G B2U AG
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43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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44 H 5 Y 0.227708 0.166937 0.042060 0.121106 -0.127111
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45 H 5 Z 0.058007 0.004247 0.407628 -0.508601 0.068642
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46 H 6 S 0.846721 -0.883367 0.837437 0.282212 -0.112225
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47 H 6 S -0.230984 0.049784 -0.260169 -0.277598 0.223492
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48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
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49 H 6 Y -0.227708 0.166937 -0.042060 0.121106 0.127111
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50 H 6 Z -0.058007 0.004247 -0.407628 -0.508601 -0.068642
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31 32 33 34 35
|
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-3.9620 -3.6142 -3.5012 -3.9873 -3.8012
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B1U B1G B3U B2G AG
|
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1 C 1 S -0.005609 0.000000 0.000000 0.000000 -0.251705
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2 C 1 S 0.074390 0.000000 0.000000 0.000000 -0.572916
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3 C 1 S 1.102699 0.000000 0.000000 0.000000 0.964798
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4 C 1 X 0.000000 0.000000 -0.195995 -0.224873 0.000000
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5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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6 C 1 Z 0.040382 0.000000 0.000000 0.000000 0.547258
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7 C 1 X 0.000000 0.000000 -0.222347 1.241249 0.000000
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9 C 1 Z -0.289096 0.000000 0.000000 0.000000 -0.567173
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10 C 1 XX -0.882562 0.000000 0.000000 0.000000 0.050106
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11 C 1 YY 0.665398 0.000000 0.000000 0.000000 0.377071
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12 C 1 ZZ 0.217164 0.000000 0.000000 0.000000 -0.427177
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13 C 1 XY 0.000000 0.532509 0.000000 0.000000 0.000000
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19 C 2 X 0.000000 0.000000 -0.195995 0.224873 0.000000
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21 C 2 Z 0.040382 0.000000 0.000000 0.000000 -0.547258
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22 C 2 X 0.000000 0.000000 -0.222347 -1.241249 0.000000
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23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000
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25 C 2 XX 0.882562 0.000000 0.000000 0.000000 0.050106
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29 C 2 XZ 0.000000 0.000000 -0.354005 0.844135 0.000000
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34 H 3 Y 0.201186 0.000000 0.000000 0.000000 0.478209
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36 H 4 S -0.864605 0.000000 0.000000 0.000000 -0.007437
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37 H 4 S 0.133316 0.000000 0.000000 0.000000 -0.357368
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38 H 4 X 0.000000 -0.575993 0.575262 0.000322 0.000000
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39 H 4 Y 0.201186 0.000000 0.000000 0.000000 -0.478209
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42 H 5 S 0.133316 0.000000 0.000000 0.000000 -0.357368
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43 H 5 X 0.000000 0.575993 0.575262 0.000322 0.000000
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44 H 5 Y -0.201186 0.000000 0.000000 0.000000 0.478209
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45 H 5 Z -0.022759 0.000000 0.000000 0.000000 -0.091903
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46 H 6 S 0.864605 0.000000 0.000000 0.000000 -0.007437
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47 H 6 S -0.133316 0.000000 0.000000 0.000000 -0.357368
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49 H 6 Y -0.201186 0.000000 0.000000 0.000000 -0.478209
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50 H 6 Z -0.022759 0.000000 0.000000 0.000000 0.091903
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36 37 38 39 40
|
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-3.3851 -3.6803 -3.9987 -3.5143 -3.4271
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B2G B3G B2U B1U AU
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1 C 1 S 0.000000 0.000000 0.000000 0.534011 0.000000
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2 C 1 S 0.000000 0.000000 0.000000 1.178035 0.000000
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3 C 1 S 0.000000 0.000000 0.000000 -0.124472 0.000000
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4 C 1 X -0.148045 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 -0.505061 0.884273 0.000000 0.000000
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6 C 1 Z 0.000000 0.000000 0.000000 -0.234383 0.000000
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7 C 1 X 0.686190 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 1.585369 -0.743594 0.000000 0.000000
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9 C 1 Z 0.000000 0.000000 0.000000 0.916542 0.000000
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10 C 1 XX 0.000000 0.000000 0.000000 -0.283053 0.000000
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11 C 1 YY 0.000000 0.000000 0.000000 -0.197779 0.000000
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12 C 1 ZZ 0.000000 0.000000 0.000000 0.480832 0.000000
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13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.801503
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14 C 1 XZ -0.562529 0.000000 0.000000 0.000000 0.000000
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15 C 1 YZ 0.000000 -0.912763 -0.293308 0.000000 0.000000
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17 C 2 S 0.000000 0.000000 0.000000 -1.178035 0.000000
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18 C 2 S 0.000000 0.000000 0.000000 0.124472 0.000000
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19 C 2 X 0.148045 0.000000 0.000000 0.000000 0.000000
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20 C 2 Y 0.000000 0.505061 0.884273 0.000000 0.000000
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21 C 2 Z 0.000000 0.000000 0.000000 -0.234383 0.000000
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22 C 2 X -0.686190 0.000000 0.000000 0.000000 0.000000
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23 C 2 Y 0.000000 -1.585369 -0.743594 0.000000 0.000000
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24 C 2 Z 0.000000 0.000000 0.000000 0.916542 0.000000
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25 C 2 XX 0.000000 0.000000 0.000000 0.283053 0.000000
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27 C 2 ZZ 0.000000 0.000000 0.000000 -0.480832 0.000000
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28 C 2 XY 0.000000 0.000000 0.000000 0.000000 -0.801503
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29 C 2 XZ -0.562529 0.000000 0.000000 0.000000 0.000000
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34 H 3 Y 0.000000 0.025337 0.598412 0.558470 0.000000
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36 H 4 S 0.000000 -0.685598 -0.306226 -0.171374 0.000000
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40 H 4 Z 0.000000 0.356855 -0.105262 -0.117785 0.000000
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41 H 5 S 0.000000 0.685598 0.306226 -0.171374 0.000000
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42 H 5 S 0.000000 0.262247 -0.601174 0.468216 0.000000
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43 H 5 X -0.566550 0.000000 0.000000 0.000000 0.586708
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44 H 5 Y 0.000000 -0.025337 0.598412 -0.558470 0.000000
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45 H 5 Z 0.000000 -0.356855 0.105262 -0.117785 0.000000
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46 H 6 S 0.000000 0.685598 -0.306226 0.171374 0.000000
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47 H 6 S 0.000000 0.262247 0.601174 -0.468216 0.000000
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48 H 6 X 0.566550 0.000000 0.000000 0.000000 0.586708
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|
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41 42 43 44 45
|
||
-3.0468 -3.4028 -3.2580 -2.7096 -2.4010
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AG B1U B3G AG B3G
|
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1 C 1 S 0.360003 -0.169754 0.000000 -0.156313 0.000000
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2 C 1 S 0.768040 -0.347079 0.000000 -0.251161 0.000000
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3 C 1 S -0.199317 2.913584 0.000000 2.671195 0.000000
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4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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5 C 1 Y 0.000000 0.000000 -0.606154 0.000000 0.415898
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7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
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8 C 1 Y 0.000000 0.000000 2.914482 0.000000 2.900710
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9 C 1 Z 0.372262 1.218782 0.000000 -1.123712 0.000000
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11 C 1 YY 0.610600 -0.931371 0.000000 0.231443 0.000000
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14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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18 C 2 S -0.199317 -2.913584 0.000000 2.671195 0.000000
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26 C 2 YY 0.610600 0.931371 0.000000 0.231443 0.000000
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29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
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31 H 3 S -0.282929 -0.246480 0.279681 -0.307762 -0.818809
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32 H 3 S 0.019239 0.152545 -1.512864 -1.209900 -1.866705
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33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
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34 H 3 Y -0.193907 0.007588 0.619820 -0.545620 -0.695323
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35 H 3 Z 0.742869 0.564826 0.114907 0.045198 0.301401
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36 H 4 S -0.282929 0.246480 0.279681 -0.307762 -0.818809
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37 H 4 S 0.019239 -0.152545 -1.512864 -1.209900 -1.866705
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38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
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39 H 4 Y 0.193907 0.007588 -0.619820 0.545620 0.695323
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40 H 4 Z -0.742869 0.564826 -0.114907 -0.045198 -0.301401
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41 H 5 S -0.282929 0.246480 -0.279681 -0.307762 0.818809
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42 H 5 S 0.019239 -0.152545 1.512864 -1.209900 1.866705
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43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
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44 H 5 Y -0.193907 -0.007588 -0.619820 -0.545620 0.695323
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46 H 6 S -0.282929 -0.246480 -0.279681 -0.307762 0.818809
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47 H 6 S 0.019239 0.152545 1.512864 -1.209900 1.866705
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|
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46 47 48 49 50
|
||
-2.7769 -2.5403 -2.3703 0.0000 0.0000
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B1U B2U B1U |