mirror of
https://github.com/QuantumPackage/qp2.git
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2386 lines
127 KiB
Plaintext
2386 lines
127 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host quad7
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under operating system Linux at Wed Nov 6 15:30:05 CET 2019
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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 1922860892 1818125764 7059404 100% /scr
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GAMESS temporary binary files will be written to /scr/giner
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GAMESS supplementary output files will be written to /scr/giner
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Copying input file 2.2816.CAS.inp to your run's scratch directory...
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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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/opt/gamess/gamess.00.x 2.2816.CAS
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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 LINUX 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 Wed Nov 6 15:30:05 2019
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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=BOHR
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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= 3
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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> $END
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INPUT CARD>
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INPUT CARD> $SYSTEM MEMORY=2757400000
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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=10
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INPUT CARD> PRTMO=.T.
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INPUT CARD> $END
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INPUT CARD> PURIFY=.TRUE.
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INPUT CARD>
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INPUT CARD> $SCF
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INPUT CARD> DIRSCF=.T.
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $TRANS DIRTRF=.TRUE. $END
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INPUT CARD>
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INPUT CARD> $MCSCF
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INPUT CARD> FOCAS=.T. SOSCF=.F. FULLNR=.T.
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INPUT CARD> FORS=.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=5 NALP=2 NVAL=1 NEXT=0 ISTSYM=2
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INPUT CARD> FORS=.TRUE.
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INPUT CARD> GROUP=D4H
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INPUT CARD> MXNINT=600000
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INPUT CARD> NPRT=2
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INPUT CARD> $END
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INPUT CARD>
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INPUT CARD> $GUGDIA
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INPUT CARD> PRTTOL=0.0001
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INPUT CARD> NSTATE=1
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INPUT CARD> ITERMX=500
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INPUT CARD> NIMPRV=1
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INPUT CARD> $END
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INPUT CARD>
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2757400000 WORDS OF MEMORY AVAILABLE
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BASIS OPTIONS
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-------------
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GBASIS=ACCD 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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O_2 curve R=2.2816
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THE POINT GROUP OF THE MOLECULE IS DNH
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THE ORDER OF THE PRINCIPAL AXIS IS 4
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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O 8.0 0.0000000000 0.0000000000 -1.1408000000
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O 8.0 0.0000000000 0.0000000000 1.1408000000
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 O 2 O
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1 O 0.0000000 1.2073708 *
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2 O 1.2073708 * 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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O
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10 S 1 11720.0000000 0.000709645947
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10 S 2 1759.0000000 0.005467272292
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10 S 3 400.8000000 0.027823118610
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10 S 4 113.7000000 0.104747739711
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10 S 5 37.0300000 0.282920846357
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10 S 6 13.2700000 0.448495238698
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10 S 7 5.0250000 0.270816885213
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10 S 8 1.0130000 0.015450291607
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11 S 9 11720.0000000 -0.000314443412
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11 S 10 1759.0000000 -0.002482137681
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11 S 11 400.8000000 -0.012316355382
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11 S 12 113.7000000 -0.050538917344
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11 S 13 37.0300000 -0.139384903316
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11 S 14 13.2700000 -0.325077494818
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11 S 15 5.0250000 -0.229848307588
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11 S 16 1.0130000 1.095379346788
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12 S 17 0.3023000 1.000000000000
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13 P 18 17.7000000 0.062679166282
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13 P 19 3.8540000 0.333536565879
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13 P 20 1.0460000 0.741239641640
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14 P 21 0.2753000 1.000000000000
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15 D 22 1.1850000 1.000000000000
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16 S 23 0.0789600 1.000000000000
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17 P 24 0.0685600 1.000000000000
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18 D 25 0.3320000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 18
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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 = 3
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
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TOTAL NUMBER OF ATOMS = 2
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THE NUCLEAR REPULSION ENERGY IS 28.0504908836
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THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
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ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
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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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DFTTYP=NONE TDDFT =NONE
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MULT = 3 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 =BOHR
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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 = 20 ICUT = 9
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INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
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$SYSTEM OPTIONS
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---------------
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REPLICATED MEMORY= 2757400000 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= 2757400000 WORDS.
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TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
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PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
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MXSEQ2= 300 MXSEQ3= 150 mem10= 0
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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
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CUTOFF = 1.0E-09 MPTRAN = 0
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DIRTRF = T AOINTS =DUP
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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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REGENERATE CI AFTER CONVERGENCE = NONE
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DIABATIZATION AFTER CONVERGENCE = F
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--- INPUT FOR FULLNR CONVERGER:
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METHOD=DM2 FORS = T 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= 4, ORDER=16
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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 46
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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A1G = 9 A1U = 0 B1G = 2 B1U = 2 A2G = 0
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A2U = 9 B2G = 2 B2U = 2 EG = 5 EU = 5
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..... DONE SETTING UP THE RUN .....
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STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
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********************
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1 ELECTRON INTEGRALS
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********************
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TIME TO DO DIPOLE INTEGRALS= 0.00
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...... END OF ONE-ELECTRON INTEGRALS ......
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STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =MOREAD NORB = 10 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= 4
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NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
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TOTAL NUMBER OF MOS IN VARIATION SPACE= 46
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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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10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
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1=A2U 2=A1G 3=A1G 4=A2U 5=EU 6=EU 7=A1G
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8=EG 9=EG 10=A2U 11=A1G 12=A1G 13=A1G 14=A1G
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15=A1G 16=A1G 17=B1G 18=B1G 19=B1U 20=B1U 21=A2U
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22=A2U 23=A2U 24=A2U 25=A2U 26=A2U 27=B2G 28=B2G
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29=B2U 30=B2U 31=EG 32=EG 33=EG 34=EG 35=EG
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36=EG 37=EG 38=EG 39=EU 40=EU 41=EU 42=EU
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43=EU 44=EU 45=EU 46=EU
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----------------------
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INITIAL GUESS ORBITALS
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|
----------------------
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|
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1 2 3 4 5
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-35.4451 -35.4293 -10.4508 -9.8215 -9.6626
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A2U A1G A1G A2U EU
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1 O 1 S 0.708324 0.707265 0.032601 -0.019302 0.000000
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2 O 1 S -0.007561 -0.016087 0.346026 -0.354559 0.000000
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3 O 1 S -0.029276 -0.019525 0.339756 -0.539802 0.000000
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4 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.450278
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5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
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6 O 1 Z 0.004673 0.004839 -0.045787 0.134452 0.000000
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7 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.267105
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8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
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9 O 1 Z -0.009591 0.002300 -0.054573 -0.025908 0.000000
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10 O 1 XX -0.000357 0.000239 -0.005190 -0.004822 0.000000
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11 O 1 YY -0.000357 0.000239 -0.005190 -0.004822 0.000000
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12 O 1 ZZ 0.000714 -0.000477 0.010380 0.009644 0.000000
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13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
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14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.026719
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15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
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16 O 1 S -0.008434 -0.000571 0.016470 -0.118896 0.000000
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17 O 1 X 0.000000 0.000000 0.000000 -0.000000 0.012215
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18 O 1 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
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19 O 1 Z -0.001643 0.000456 -0.006533 -0.019870 0.000000
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20 O 1 XX 0.001571 0.000498 -0.001158 0.010408 0.000000
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21 O 1 YY 0.001571 0.000498 -0.001158 0.010408 0.000000
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22 O 1 ZZ -0.003141 -0.000995 0.002316 -0.020816 0.000000
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23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
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24 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 0.015154
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25 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
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26 O 2 S -0.708324 0.707265 0.032601 0.019302 0.000000
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27 O 2 S 0.007561 -0.016087 0.346026 0.354559 0.000000
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|
28 O 2 S 0.029276 -0.019525 0.339756 0.539802 0.000000
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29 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.450278
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30 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
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31 O 2 Z 0.004673 -0.004839 0.045787 0.134452 0.000000
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|
32 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.267105
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33 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
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34 O 2 Z -0.009591 -0.002300 0.054573 -0.025908 0.000000
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|
35 O 2 XX 0.000357 0.000239 -0.005190 0.004822 0.000000
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36 O 2 YY 0.000357 0.000239 -0.005190 0.004822 0.000000
|
|
37 O 2 ZZ -0.000714 -0.000477 0.010380 -0.009644 0.000000
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38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
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39 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.026719
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40 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
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41 O 2 S 0.008434 -0.000571 0.016470 0.118896 0.000000
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42 O 2 X 0.000000 0.000000 0.000000 -0.000000 0.012215
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43 O 2 Y 0.000000 0.000000 0.000000 -0.000000 0.000000
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44 O 2 Z -0.001643 -0.000456 0.006533 -0.019870 0.000000
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45 O 2 XX -0.001571 0.000498 -0.001158 -0.010408 0.000000
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46 O 2 YY -0.001571 0.000498 -0.001158 -0.010408 0.000000
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47 O 2 ZZ 0.003141 -0.000995 0.002316 0.020816 0.000000
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48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
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49 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.015154
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50 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 0.000000
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6 7 8 9 10
|
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-9.6626 -10.7403 -9.6208 -9.6208 -10.8558
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EU A1G EG EG A2U
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1 O 1 S 0.000000 0.000977 0.000000 0.000000 0.036758
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2 O 1 S 0.000000 -0.036274 0.000000 0.000000 0.247488
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3 O 1 S 0.000000 0.103046 0.000000 0.000000 0.378732
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4 O 1 X 0.000000 -0.000000 0.000000 0.537801 0.000000
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5 O 1 Y 0.450278 -0.000000 0.537801 0.000000 0.000000
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6 O 1 Z 0.000000 -0.487804 0.000000 0.000000 0.721421
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7 O 1 X 0.000000 -0.000000 0.000000 0.391495 0.000000
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8 O 1 Y 0.267105 -0.000000 0.391495 0.000000 0.000000
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9 O 1 Z 0.000000 -0.236119 0.000000 0.000000 0.319259
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10 O 1 XX 0.000000 0.015775 0.000000 0.000000 0.005605
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11 O 1 YY 0.000000 0.015775 0.000000 0.000000 0.005605
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12 O 1 ZZ 0.000000 -0.031551 0.000000 0.000000 -0.011210
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13 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
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14 O 1 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000
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15 O 1 YZ 0.026719 -0.000000 -0.005587 0.000000 0.000000
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16 O 1 S 0.000000 0.033621 0.000000 0.000000 0.174666
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17 O 1 X 0.000000 -0.000000 0.000000 0.045273 0.000000
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18 O 1 Y 0.012215 -0.000000 0.045273 0.000000 0.000000
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19 O 1 Z 0.000000 0.001872 0.000000 0.000000 0.035620
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20 O 1 XX 0.000000 0.012476 0.000000 0.000000 -0.001038
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21 O 1 YY 0.000000 0.012476 0.000000 0.000000 -0.001038
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22 O 1 ZZ 0.000000 -0.024952 0.000000 0.000000 0.002077
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23 O 1 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
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24 O 1 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000
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25 O 1 YZ 0.015154 -0.000000 0.012132 0.000000 0.000000
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26 O 2 S 0.000000 0.000977 0.000000 0.000000 -0.036758
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27 O 2 S 0.000000 -0.036274 0.000000 0.000000 -0.247488
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28 O 2 S 0.000000 0.103046 0.000000 0.000000 -0.378732
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29 O 2 X 0.000000 -0.000000 0.000000 -0.537801 0.000000
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30 O 2 Y 0.450278 -0.000000 -0.537801 0.000000 0.000000
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31 O 2 Z 0.000000 0.487804 0.000000 0.000000 0.721421
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32 O 2 X 0.000000 -0.000000 0.000000 -0.391495 0.000000
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33 O 2 Y 0.267105 -0.000000 -0.391495 0.000000 0.000000
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34 O 2 Z 0.000000 0.236119 0.000000 0.000000 0.319259
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35 O 2 XX 0.000000 0.015775 0.000000 0.000000 -0.005605
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36 O 2 YY 0.000000 0.015775 0.000000 0.000000 -0.005605
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37 O 2 ZZ 0.000000 -0.031551 0.000000 0.000000 0.011210
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38 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
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39 O 2 XZ 0.000000 -0.000000 0.000000 -0.005587 0.000000
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40 O 2 YZ -0.026719 -0.000000 -0.005587 0.000000 0.000000
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41 O 2 S 0.000000 0.033621 0.000000 0.000000 -0.174666
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42 O 2 X 0.000000 -0.000000 0.000000 -0.045273 0.000000
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43 O 2 Y 0.012215 -0.000000 -0.045273 0.000000 0.000000
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44 O 2 Z 0.000000 -0.001872 0.000000 0.000000 0.035620
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45 O 2 XX 0.000000 0.012476 0.000000 0.000000 0.001038
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46 O 2 YY 0.000000 0.012476 0.000000 0.000000 0.001038
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47 O 2 ZZ 0.000000 -0.024952 0.000000 0.000000 -0.002077
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48 O 2 XY 0.000000 -0.000000 0.000000 0.000000 0.000000
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49 O 2 XZ 0.000000 -0.000000 0.000000 0.012132 0.000000
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50 O 2 YZ -0.015154 -0.000000 0.012132 0.000000 0.000000
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|
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11 12 13 14 15
|
|
-4.2765 -6.0557 -3.5045 -5.4231 -5.6474
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|
A1G A1G A1G A1G A1G
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|
1 O 1 S -0.228072 0.594168 -0.017520 -0.040828 -0.077507
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2 O 1 S -0.564901 1.267086 -0.026319 -0.107816 -0.311021
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3 O 1 S 1.812663 -0.464594 -0.127201 -0.005296 -0.075737
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4 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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5 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
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6 O 1 Z 0.288920 0.431784 -0.381844 0.465878 0.091100
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7 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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8 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
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9 O 1 Z -0.560721 -0.645529 0.739702 -0.414621 -0.122992
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10 O 1 XX -0.117736 -0.099601 -0.043224 0.203583 -0.207937
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11 O 1 YY -0.117736 -0.099601 -0.043224 0.203583 -0.207937
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12 O 1 ZZ 0.235472 0.199203 0.086448 -0.407166 0.415873
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13 O 1 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
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14 O 1 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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15 O 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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16 O 1 S -0.791708 0.067986 0.459263 0.284255 0.457270
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17 O 1 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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18 O 1 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
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19 O 1 Z -0.711012 -0.355904 -1.430768 -0.285648 0.110339
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20 O 1 XX 0.457111 0.522558 0.036220 -0.166518 0.108593
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21 O 1 YY 0.457111 0.522558 0.036220 -0.166518 0.108593
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22 O 1 ZZ -0.914223 -1.045116 -0.072439 0.333035 -0.217187
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23 O 1 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
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24 O 1 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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25 O 1 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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26 O 2 S -0.228072 0.594168 -0.017520 -0.040828 -0.077507
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27 O 2 S -0.564901 1.267086 -0.026319 -0.107816 -0.311021
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28 O 2 S 1.812663 -0.464594 -0.127201 -0.005296 -0.075737
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29 O 2 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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30 O 2 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
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31 O 2 Z -0.288920 -0.431784 0.381844 -0.465878 -0.091100
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32 O 2 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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33 O 2 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
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34 O 2 Z 0.560721 0.645529 -0.739702 0.414621 0.122992
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35 O 2 XX -0.117736 -0.099601 -0.043224 0.203583 -0.207937
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36 O 2 YY -0.117736 -0.099601 -0.043224 0.203583 -0.207937
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37 O 2 ZZ 0.235472 0.199203 0.086448 -0.407166 0.415873
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38 O 2 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
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39 O 2 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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40 O 2 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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41 O 2 S -0.791708 0.067986 0.459263 0.284255 0.457270
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42 O 2 X -0.000000 0.000000 0.000000 -0.000000 0.000000
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43 O 2 Y -0.000000 0.000000 0.000000 -0.000000 0.000000
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44 O 2 Z 0.711012 0.355904 1.430768 0.285648 -0.110339
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45 O 2 XX 0.457111 0.522558 0.036220 -0.166518 0.108593
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46 O 2 YY 0.457111 0.522558 0.036220 -0.166518 0.108593
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47 O 2 ZZ -0.914223 -1.045116 -0.072439 0.333035 -0.217187
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48 O 2 XY -0.000000 0.000000 0.000000 -0.000000 0.000000
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49 O 2 XZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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50 O 2 YZ -0.000000 0.000000 0.000000 -0.000000 0.000000
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|
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16 17 18 19 20
|
|
-6.5757 -4.8965 -6.4342 -4.1567 -6.3053
|
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A1G B1G B1G B1U B1U
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1 O 1 S 0.008556 0.000000 -0.000000 -0.000000 -0.000000
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2 O 1 S 0.071682 0.000000 -0.000000 -0.000000 -0.000000
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3 O 1 S -0.027217 0.000000 -0.000000 -0.000000 -0.000000
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4 O 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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5 O 1 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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6 O 1 Z 0.008621 0.000000 -0.000000 -0.000000 -0.000000
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7 O 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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8 O 1 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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9 O 1 Z -0.149592 0.000000 -0.000000 -0.000000 -0.000000
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10 O 1 XX -0.184594 0.654662 -0.266273 -0.000000 -0.000000
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11 O 1 YY -0.184594 -0.654662 0.266273 -0.000000 -0.000000
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12 O 1 ZZ 0.369188 0.000000 -0.000000 -0.000000 -0.000000
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13 O 1 XY 0.000000 0.000000 -0.000000 -0.638808 0.550186
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14 O 1 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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15 O 1 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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16 O 1 S -0.140066 0.000000 -0.000000 -0.000000 -0.000000
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17 O 1 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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18 O 1 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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19 O 1 Z -0.117062 0.000000 -0.000000 -0.000000 -0.000000
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20 O 1 XX -0.151747 -0.491751 -0.354485 -0.000000 -0.000000
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21 O 1 YY -0.151747 0.491751 0.354485 -0.000000 -0.000000
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22 O 1 ZZ 0.303494 0.000000 -0.000000 -0.000000 -0.000000
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23 O 1 XY 0.000000 0.000000 -0.000000 1.027226 0.342148
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24 O 1 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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25 O 1 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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26 O 2 S 0.008556 0.000000 -0.000000 -0.000000 -0.000000
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27 O 2 S 0.071682 0.000000 -0.000000 -0.000000 -0.000000
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28 O 2 S -0.027217 0.000000 -0.000000 -0.000000 -0.000000
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29 O 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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30 O 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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31 O 2 Z -0.008621 0.000000 -0.000000 -0.000000 -0.000000
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32 O 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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33 O 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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34 O 2 Z 0.149592 0.000000 -0.000000 -0.000000 -0.000000
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35 O 2 XX -0.184594 0.654662 -0.266273 -0.000000 -0.000000
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36 O 2 YY -0.184594 -0.654662 0.266273 -0.000000 -0.000000
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37 O 2 ZZ 0.369188 0.000000 -0.000000 -0.000000 -0.000000
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38 O 2 XY 0.000000 0.000000 -0.000000 0.638808 -0.550186
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39 O 2 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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40 O 2 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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41 O 2 S -0.140066 0.000000 -0.000000 -0.000000 -0.000000
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42 O 2 X 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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43 O 2 Y 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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44 O 2 Z 0.117062 0.000000 -0.000000 -0.000000 -0.000000
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45 O 2 XX -0.151747 -0.491751 -0.354485 -0.000000 -0.000000
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46 O 2 YY -0.151747 0.491751 0.354485 -0.000000 -0.000000
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47 O 2 ZZ 0.303494 0.000000 -0.000000 -0.000000 -0.000000
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48 O 2 XY 0.000000 0.000000 -0.000000 -1.027226 -0.342148
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49 O 2 XZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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50 O 2 YZ 0.000000 0.000000 -0.000000 -0.000000 -0.000000
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|
|
21 22 23 24 25
|
|
-2.3504 -3.0767 -5.2669 -4.1917 -6.1024
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|
A2U A2U A2U A2U A2U
|
|
1 O 1 S 0.878196 -0.817155 0.378332 -0.076007 0.129459
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2 O 1 S 1.550594 -1.510423 0.899451 -0.092482 0.352571
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3 O 1 S -12.329855 8.133947 -0.529440 -0.057432 0.119059
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4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
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6 O 1 Z -0.044103 0.156309 -0.299919 0.063034 0.381340
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7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
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9 O 1 Z -10.151435 4.651856 0.971565 0.251573 -0.215012
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10 O 1 XX 0.000931 -0.054029 0.026353 -0.473894 -0.228736
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11 O 1 YY 0.000931 -0.054029 0.026353 -0.473894 -0.228736
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12 O 1 ZZ -0.001862 0.108057 -0.052706 0.947788 0.457473
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13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
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14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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16 O 1 S -19.684032 -7.208716 0.018823 0.050377 -0.052830
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17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
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19 O 1 Z -5.185786 -2.543087 -0.516367 -0.152297 0.188380
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20 O 1 XX 1.548686 -0.712740 -0.114598 0.365200 -0.228141
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21 O 1 YY 1.548686 -0.712740 -0.114598 0.365200 -0.228141
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22 O 1 ZZ -3.097372 1.425480 0.229195 -0.730400 0.456282
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23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
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24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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26 O 2 S -0.878196 0.817155 -0.378332 0.076007 -0.129459
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27 O 2 S -1.550594 1.510423 -0.899451 0.092482 -0.352571
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28 O 2 S 12.329855 -8.133947 0.529440 0.057432 -0.119059
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29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
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31 O 2 Z -0.044103 0.156309 -0.299919 0.063034 0.381340
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32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
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34 O 2 Z -10.151435 4.651856 0.971565 0.251573 -0.215012
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35 O 2 XX -0.000931 0.054029 -0.026353 0.473894 0.228736
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36 O 2 YY -0.000931 0.054029 -0.026353 0.473894 0.228736
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37 O 2 ZZ 0.001862 -0.108057 0.052706 -0.947788 -0.457473
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38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
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39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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41 O 2 S 19.684032 7.208716 -0.018823 -0.050377 0.052830
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42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.000000
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43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
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44 O 2 Z -5.185786 -2.543087 -0.516367 -0.152297 0.188380
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45 O 2 XX -1.548686 0.712740 0.114598 -0.365200 0.228141
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46 O 2 YY -1.548686 0.712740 0.114598 -0.365200 0.228141
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47 O 2 ZZ 3.097372 -1.425480 -0.229195 0.730400 -0.456282
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48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
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49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
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|
|
26 27 28 29 30
|
|
-4.2665 -4.8965 -6.4342 -4.1567 -6.3053
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A2U B2G B2G B2U B2U
|
|
1 O 1 S 0.049998 0.000000 0.000000 -0.000000 -0.000000
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2 O 1 S 0.199313 0.000000 0.000000 -0.000000 -0.000000
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3 O 1 S 0.056534 0.000000 0.000000 -0.000000 -0.000000
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4 O 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
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5 O 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000
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6 O 1 Z -0.221071 0.000000 0.000000 -0.000000 -0.000000
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7 O 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
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8 O 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000
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9 O 1 Z 0.059598 0.000000 0.000000 -0.000000 -0.000000
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10 O 1 XX -0.007627 0.000000 0.000000 -0.553224 0.476475
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11 O 1 YY -0.007627 0.000000 0.000000 0.553224 -0.476475
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12 O 1 ZZ 0.015254 0.000000 0.000000 -0.000000 -0.000000
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13 O 1 XY 0.000000 0.755939 0.307465 -0.000000 -0.000000
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14 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
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15 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
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16 O 1 S -0.156338 0.000000 0.000000 -0.000000 -0.000000
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17 O 1 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
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18 O 1 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000
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19 O 1 Z 0.501834 0.000000 0.000000 -0.000000 -0.000000
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20 O 1 XX 0.075010 0.000000 0.000000 0.889604 0.296309
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|
21 O 1 YY 0.075010 0.000000 0.000000 -0.889604 -0.296309
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22 O 1 ZZ -0.150020 0.000000 0.000000 -0.000000 -0.000000
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23 O 1 XY 0.000000 -0.567825 0.409325 -0.000000 -0.000000
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24 O 1 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
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25 O 1 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
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26 O 2 S -0.049998 0.000000 0.000000 -0.000000 -0.000000
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27 O 2 S -0.199313 0.000000 0.000000 -0.000000 -0.000000
|
|
28 O 2 S -0.056534 0.000000 0.000000 -0.000000 -0.000000
|
|
29 O 2 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
30 O 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
31 O 2 Z -0.221071 0.000000 0.000000 -0.000000 -0.000000
|
|
32 O 2 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
33 O 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
34 O 2 Z 0.059598 0.000000 0.000000 -0.000000 -0.000000
|
|
35 O 2 XX 0.007627 0.000000 0.000000 0.553224 -0.476475
|
|
36 O 2 YY 0.007627 0.000000 0.000000 -0.553224 0.476475
|
|
37 O 2 ZZ -0.015254 0.000000 0.000000 -0.000000 -0.000000
|
|
38 O 2 XY 0.000000 0.755939 0.307465 -0.000000 -0.000000
|
|
39 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
40 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
41 O 2 S 0.156338 0.000000 0.000000 -0.000000 -0.000000
|
|
42 O 2 X 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
43 O 2 Y 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
44 O 2 Z 0.501834 0.000000 0.000000 -0.000000 -0.000000
|
|
45 O 2 XX -0.075010 0.000000 0.000000 -0.889604 -0.296309
|
|
46 O 2 YY -0.075010 0.000000 0.000000 0.889604 0.296309
|
|
47 O 2 ZZ 0.150020 0.000000 0.000000 -0.000000 -0.000000
|
|
48 O 2 XY 0.000000 -0.567825 0.409325 -0.000000 -0.000000
|
|
49 O 2 XZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
50 O 2 YZ 0.000000 0.000000 0.000000 -0.000000 -0.000000
|
|
|
|
31 32 33 34 35
|
|
-4.4055 -2.8983 -5.3350 -6.5371 -4.4055
|
|
EG EG EG EG EG
|
|
1 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
2 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
3 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
4 O 1 X 0.000000 -0.000000 0.000000 0.000000 -0.335821
|
|
5 O 1 Y -0.335821 0.173717 -0.418743 0.356846 -0.000000
|
|
6 O 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
7 O 1 X 0.000000 -0.000000 0.000000 0.000000 2.557700
|
|
8 O 1 Y 2.557700 -0.300042 0.401974 -0.120552 -0.000000
|
|
9 O 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
10 O 1 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
11 O 1 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
12 O 1 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
13 O 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
14 O 1 XZ 0.000000 -0.000000 0.000000 0.000000 -0.324203
|
|
15 O 1 YZ -0.324203 -0.172054 0.589183 0.606493 -0.000000
|
|
16 O 1 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
17 O 1 X 0.000000 -0.000000 0.000000 0.000000 -0.132080
|
|
18 O 1 Y -0.132080 2.044910 0.250515 -0.066367 -0.000000
|
|
19 O 1 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
20 O 1 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
21 O 1 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
22 O 1 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
23 O 1 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
24 O 1 XZ 0.000000 -0.000000 0.000000 0.000000 2.119225
|
|
25 O 1 YZ 2.119225 0.488024 -0.443374 0.285513 -0.000000
|
|
26 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
27 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
28 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
29 O 2 X 0.000000 -0.000000 0.000000 0.000000 0.335821
|
|
30 O 2 Y 0.335821 -0.173717 0.418743 -0.356846 -0.000000
|
|
31 O 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
32 O 2 X 0.000000 -0.000000 0.000000 0.000000 -2.557700
|
|
33 O 2 Y -2.557700 0.300042 -0.401974 0.120552 -0.000000
|
|
34 O 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
35 O 2 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
36 O 2 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
37 O 2 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
38 O 2 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
39 O 2 XZ 0.000000 -0.000000 0.000000 0.000000 -0.324203
|
|
40 O 2 YZ -0.324203 -0.172054 0.589183 0.606493 -0.000000
|
|
41 O 2 S 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
42 O 2 X 0.000000 -0.000000 0.000000 0.000000 0.132080
|
|
43 O 2 Y 0.132080 -2.044910 -0.250515 0.066367 -0.000000
|
|
44 O 2 Z 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
45 O 2 XX 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
46 O 2 YY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
47 O 2 ZZ 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
48 O 2 XY 0.000000 -0.000000 0.000000 0.000000 -0.000000
|
|
49 O 2 XZ 0.000000 -0.000000 0.000000 0.000000 2.119225
|
|
50 O 2 YZ 2.119225 0.488024 -0.443374 0.285513 -0.000000
|
|
|
|
36 37 38 39 40
|
|
-2.8983 -5.3350 -6.5371 -4.9199 -5.6272
|
|
EG EG EG EU EU
|
|
1 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
2 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
3 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
4 O 1 X 0.173717 -0.418743 0.356846 -0.487921 -0.380824
|
|
5 O 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
6 O 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
7 O 1 X -0.300042 0.401974 -0.120552 0.845739 0.269329
|
|
8 O 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
9 O 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
10 O 1 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
11 O 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
12 O 1 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
13 O 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
14 O 1 XZ -0.172054 0.589183 0.606493 0.318169 -0.593758
|
|
15 O 1 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
16 O 1 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
17 O 1 X 2.044910 0.250515 -0.066367 -0.443764 -0.157442
|
|
18 O 1 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
19 O 1 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
20 O 1 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
21 O 1 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
22 O 1 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
23 O 1 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
24 O 1 XZ 0.488024 -0.443374 0.285513 -0.483619 0.608685
|
|
25 O 1 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
26 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
27 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
28 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
29 O 2 X -0.173717 0.418743 -0.356846 -0.487921 -0.380824
|
|
30 O 2 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
31 O 2 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
32 O 2 X 0.300042 -0.401974 0.120552 0.845739 0.269329
|
|
33 O 2 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
34 O 2 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
35 O 2 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
36 O 2 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
37 O 2 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
38 O 2 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
39 O 2 XZ -0.172054 0.589183 0.606493 -0.318169 0.593758
|
|
40 O 2 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
41 O 2 S 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
42 O 2 X -2.044910 -0.250515 0.066367 -0.443764 -0.157442
|
|
43 O 2 Y 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
44 O 2 Z 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
45 O 2 XX 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
46 O 2 YY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
47 O 2 ZZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
48 O 2 XY 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
49 O 2 XZ 0.488024 -0.443374 0.285513 0.483619 -0.608685
|
|
50 O 2 YZ 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
|
|
|
|
41 42 43 44 45
|
|
-5.5345 -6.0614 -4.9199 -5.6272 -5.5345
|
|
EU EU EU EU EU
|
|
1 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
2 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
3 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
4 O 1 X -0.347779 0.023421 -0.000000 -0.000000 -0.000000
|
|
5 O 1 Y -0.000000 0.000000 -0.487921 -0.380824 -0.347779
|
|
6 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
7 O 1 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000
|
|
8 O 1 Y -0.000000 0.000000 0.845739 0.269329 -0.012133
|
|
9 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
10 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
11 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
12 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
13 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
14 O 1 XZ 0.257397 0.325326 -0.000000 -0.000000 -0.000000
|
|
15 O 1 YZ -0.000000 0.000000 0.318169 -0.593758 0.257397
|
|
16 O 1 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
17 O 1 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000
|
|
18 O 1 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986
|
|
19 O 1 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
20 O 1 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
21 O 1 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
22 O 1 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
23 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
24 O 1 XZ 0.111296 0.298104 -0.000000 -0.000000 -0.000000
|
|
25 O 1 YZ -0.000000 0.000000 -0.483619 0.608685 0.111296
|
|
26 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
27 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
28 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
29 O 2 X -0.347779 0.023421 -0.000000 -0.000000 -0.000000
|
|
30 O 2 Y -0.000000 0.000000 -0.487921 -0.380824 -0.347779
|
|
31 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
32 O 2 X -0.012133 -0.074094 -0.000000 -0.000000 -0.000000
|
|
33 O 2 Y -0.000000 0.000000 0.845739 0.269329 -0.012133
|
|
34 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
35 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
36 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
37 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
38 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
39 O 2 XZ -0.257397 -0.325326 -0.000000 -0.000000 -0.000000
|
|
40 O 2 YZ -0.000000 0.000000 -0.318169 0.593758 -0.257397
|
|
41 O 2 S -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
42 O 2 X 0.421986 -0.258584 -0.000000 -0.000000 -0.000000
|
|
43 O 2 Y -0.000000 0.000000 -0.443764 -0.157442 0.421986
|
|
44 O 2 Z -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
45 O 2 XX -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
46 O 2 YY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
47 O 2 ZZ -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
48 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
49 O 2 XZ -0.111296 -0.298104 -0.000000 -0.000000 -0.000000
|
|
50 O 2 YZ -0.000000 0.000000 0.483619 -0.608685 -0.111296
|
|
|
|
46
|
|
-6.0614
|
|
EU
|
|
1 O 1 S 0.000000
|
|
2 O 1 S 0.000000
|
|
3 O 1 S 0.000000
|
|
4 O 1 X 0.000000
|
|
5 O 1 Y 0.023421
|
|
6 O 1 Z 0.000000
|
|
7 O 1 X 0.000000
|
|
8 O 1 Y -0.074094
|
|
9 O 1 Z 0.000000
|
|
10 O 1 XX 0.000000
|
|
11 O 1 YY 0.000000
|
|
12 O 1 ZZ 0.000000
|
|
13 O 1 XY 0.000000
|
|
14 O 1 XZ 0.000000
|
|
15 O 1 YZ 0.325326
|
|
16 O 1 S 0.000000
|
|
17 O 1 X 0.000000
|
|
18 O 1 Y -0.258584
|
|
19 O 1 Z 0.000000
|
|
20 O 1 XX 0.000000
|
|
21 O 1 YY 0.000000
|
|
22 O 1 ZZ 0.000000
|
|
23 O 1 XY 0.000000
|
|
24 O 1 XZ 0.000000
|
|
25 O 1 YZ 0.298104
|
|
26 O 2 S 0.000000
|
|
27 O 2 S 0.000000
|
|
28 O 2 S 0.000000
|
|
29 O 2 X 0.000000
|
|
30 O 2 Y 0.023421
|
|
31 O 2 Z 0.000000
|
|
32 O 2 X 0.000000
|
|
33 O 2 Y -0.074094
|
|
34 O 2 Z 0.000000
|
|
35 O 2 XX 0.000000
|
|
36 O 2 YY 0.000000
|
|
37 O 2 ZZ 0.000000
|
|
38 O 2 XY 0.000000
|
|
39 O 2 XZ 0.000000
|
|
40 O 2 YZ -0.325326
|
|
41 O 2 S 0.000000
|
|
42 O 2 X 0.000000
|
|
43 O 2 Y -0.258584
|
|
44 O 2 Z 0.000000
|
|
45 O 2 XX 0.000000
|
|
46 O 2 YY 0.000000
|
|
47 O 2 ZZ 0.000000
|
|
48 O 2 XY 0.000000
|
|
49 O 2 XZ 0.000000
|
|
50 O 2 YZ -0.298104
|
|
...... END OF INITIAL ORBITAL SELECTION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
|
|
|
|
----------------------
|
|
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
|
|
--------------------
|
|
|
|
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
|
|
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
|
|
...... END OF TWO-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 80.00%
|
|
|
|
-----------------
|
|
MCSCF CALCULATION
|
|
-----------------
|
|
|
|
----- NUCLEAR ENERGY ----- = 28.0504908836
|
|
|
|
----------------------- ----------------------------
|
|
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
|
|
----------------------- ----------------------------
|
|
|
|
GROUP=D4H NPRT= 2
|
|
FORS= T INTACT= F
|
|
FOCI= F MXNINT= 600000
|
|
SOCI= F MXNEME= 10000
|
|
IEXCIT= 0
|
|
|
|
-CORE- -INTERNAL- -EXTERNAL-
|
|
NFZC= 0 NDOC= 5 NEXT= 0
|
|
NMCC= 2 NAOS= 0 NFZV= 0
|
|
NBOS= 0
|
|
NALP= 2
|
|
NVAL= 1
|
|
|
|
THE MAXIMUM ELECTRON EXCITATION WILL BE 4
|
|
|
|
SYMMETRIES FOR THE 2 CORE, 8 ACTIVE, 0 EXTERNAL MO-S ARE
|
|
CORE= A2U A1G
|
|
ACTIVE= A1G A2U EU EU A1G EG EG A2U
|
|
DOC DOC DOC DOC DOC ALP ALP VAL
|
|
|
|
MOLECULAR CHARGE = 0
|
|
NUMBER OF ALPHA ELECTRONS = 9
|
|
NUMBER OF BETA ELECTRONS = 7
|
|
|
|
THE ELECTRONIC STATE IS 3-A2G
|
|
THE ELECTRONIC STATE IS 3-B2G
|
|
|
|
UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE
|
|
SPATIAL SYMMETRY IN THIS NONABELIAN GROUP.
|
|
|
|
THE DISTINCT ROW TABLE HAS 64 ROWS.
|
|
THE WAVEFUNCTION CONTAINS 48 WALKS (CSF-S).
|
|
|
|
|
|
DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS)
|
|
-------------------------------------------------
|
|
CASE VECTOR = 1
|
|
12244444
|
|
|
|
FOR MS=S-0
|
|
CSF 1: C( 1)= 1.000000 : 5 6 4 -4 7 -7 3 -3 9 -9 8 -8
|
|
CASE VECTOR = 2
|
|
14444422
|
|
|
|
FOR MS=S-0
|
|
CSF 2: C( 1)= 1.000000 : 5 -5 6 -6 4 -4 7 -7 3 -3 9 8
|
|
CASE VECTOR = 3
|
|
22234444
|
|
|
|
FOR MS=S-0
|
|
CSF 3: C( 1)=-0.288675 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
|
|
C( 2)=-0.288675 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
|
|
C( 3)=-0.288675 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8
|
|
C( 4)= 0.866025 : 10 5 6 -4 7 -7 3 -3 9 -9 8 -8
|
|
CASE VECTOR = 4
|
|
22324444
|
|
|
|
FOR MS=S-0
|
|
CSF 4: C( 1)= 0.408248 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
|
|
C( 2)= 0.408248 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
|
|
C( 3)=-0.816497 : 10 5 -6 4 7 -7 3 -3 9 -9 8 -8
|
|
CASE VECTOR = 5
|
|
22442443
|
|
|
|
FOR MS=S-0
|
|
CSF 5: C( 1)=-0.288675 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
|
|
C( 2)=-0.288675 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
|
|
C( 3)=-0.288675 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8
|
|
C( 4)= 0.866025 : 10 5 6 -6 4 -4 7 3 -3 9 -9 -8
|
|
CASE VECTOR = 6
|
|
22443442
|
|
|
|
FOR MS=S-0
|
|
CSF 6: C( 1)= 0.408248 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
|
|
C( 2)= 0.408248 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
|
|
C( 3)=-0.816497 : 10 5 6 -6 4 -4 -7 3 -3 9 -9 8
|
|
CASE VECTOR = 7
|
|
22444243
|
|
|
|
FOR MS=S-0
|
|
CSF 7: C( 1)= 0.288675 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
|
|
C( 2)= 0.288675 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
|
|
C( 3)= 0.288675 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8
|
|
C( 4)=-0.866025 : 10 5 6 -6 4 -4 7 -7 3 9 -9 -8
|
|
CASE VECTOR = 8
|
|
22444342
|
|
|
|
FOR MS=S-0
|
|
CSF 8: C( 1)=-0.408248 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
|
|
C( 2)=-0.408248 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
|
|
C( 3)= 0.816497 : 10 5 6 -6 4 -4 7 -7 -3 9 -9 8
|
|
CASE VECTOR = 9
|
|
23224444
|
|
|
|
FOR MS=S-0
|
|
CSF 9: C( 1)=-0.707107 : -10 5 6 4 7 -7 3 -3 9 -9 8 -8
|
|
C( 2)= 0.707107 : 10 -5 6 4 7 -7 3 -3 9 -9 8 -8
|
|
CASE VECTOR = 10
|
|
23442442
|
|
|
|
FOR MS=S-0
|
|
CSF 10: C( 1)=-0.707107 : -10 5 6 -6 4 -4 7 3 -3 9 -9 8
|
|
C( 2)= 0.707107 : 10 -5 6 -6 4 -4 7 3 -3 9 -9 8
|
|
CASE VECTOR = 11
|
|
23444242
|
|
|
|
FOR MS=S-0
|
|
CSF 11: C( 1)= 0.707107 : -10 5 6 -6 4 -4 7 -7 3 9 -9 8
|
|
C( 2)=-0.707107 : 10 -5 6 -6 4 -4 7 -7 3 9 -9 8
|
|
CASE VECTOR = 12
|
|
24242434
|
|
|
|
FOR MS=S-0
|
|
CSF 12: C( 1)=-0.288675 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
|
|
C( 2)=-0.288675 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
|
|
C( 3)=-0.288675 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8
|
|
C( 4)= 0.866025 : 10 5 -5 6 4 -4 7 3 -3 -9 8 -8
|
|
CASE VECTOR = 13
|
|
24243424
|
|
|
|
FOR MS=S-0
|
|
CSF 13: C( 1)= 0.408248 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
|
|
C( 2)= 0.408248 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
|
|
C( 3)=-0.816497 : 10 5 -5 6 4 -4 -7 3 -3 9 8 -8
|
|
CASE VECTOR = 14
|
|
24244234
|
|
|
|
FOR MS=S-0
|
|
CSF 14: C( 1)= 0.288675 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
|
|
C( 2)= 0.288675 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
|
|
C( 3)= 0.288675 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8
|
|
C( 4)=-0.866025 : 10 5 -5 6 4 -4 7 -7 3 -9 8 -8
|
|
CASE VECTOR = 15
|
|
24244324
|
|
|
|
FOR MS=S-0
|
|
CSF 15: C( 1)=-0.408248 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
|
|
C( 2)=-0.408248 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
|
|
C( 3)= 0.816497 : 10 5 -5 6 4 -4 7 -7 -3 9 8 -8
|
|
CASE VECTOR = 16
|
|
24342424
|
|
|
|
FOR MS=S-0
|
|
CSF 16: C( 1)=-0.707107 : -10 5 -5 6 4 -4 7 3 -3 9 8 -8
|
|
C( 2)= 0.707107 : 10 5 -5 -6 4 -4 7 3 -3 9 8 -8
|
|
CASE VECTOR = 17
|
|
24344224
|
|
|
|
FOR MS=S-0
|
|
CSF 17: C( 1)= 0.707107 : -10 5 -5 6 4 -4 7 -7 3 9 8 -8
|
|
C( 2)=-0.707107 : 10 5 -5 -6 4 -4 7 -7 3 9 8 -8
|
|
CASE VECTOR = 18
|
|
24424423
|
|
|
|
FOR MS=S-0
|
|
CSF 18: C( 1)=-0.288675 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
|
|
C( 2)=-0.288675 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
|
|
C( 3)=-0.288675 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8
|
|
C( 4)= 0.866025 : 10 5 -5 6 -6 4 7 -7 3 -3 9 -8
|
|
CASE VECTOR = 19
|
|
24424432
|
|
|
|
FOR MS=S-0
|
|
CSF 19: C( 1)= 0.408248 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
|
|
C( 2)= 0.408248 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
|
|
C( 3)=-0.816497 : 10 5 -5 6 -6 4 7 -7 3 -3 -9 8
|
|
CASE VECTOR = 20
|
|
24434422
|
|
|
|
FOR MS=S-0
|
|
CSF 20: C( 1)=-0.707107 : -10 5 -5 6 -6 4 7 -7 3 -3 9 8
|
|
C( 2)= 0.707107 : 10 5 -5 6 -6 -4 7 -7 3 -3 9 8
|
|
CASE VECTOR = 21
|
|
41444422
|
|
|
|
FOR MS=S-0
|
|
CSF 21: C( 1)= 1.000000 : 10-10 6 -6 4 -4 7 -7 3 -3 9 8
|
|
CASE VECTOR = 22
|
|
42214444
|
|
|
|
FOR MS=S-0
|
|
CSF 22: C( 1)= 1.000000 : 10-10 5 6 7 -7 3 -3 9 -9 8 -8
|
|
CASE VECTOR = 23
|
|
42241444
|
|
|
|
FOR MS=S-0
|
|
CSF 23: C( 1)= 1.000000 : 10-10 5 6 4 -4 3 -3 9 -9 8 -8
|
|
CASE VECTOR = 24
|
|
42242344
|
|
|
|
FOR MS=S-0
|
|
CSF 24: C( 1)=-0.288675 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
|
|
C( 2)=-0.288675 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
|
|
C( 3)=-0.288675 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8
|
|
C( 4)= 0.866025 : 10-10 5 6 4 -4 7 -3 9 -9 8 -8
|
|
CASE VECTOR = 25
|
|
42243244
|
|
|
|
FOR MS=S-0
|
|
CSF 25: C( 1)= 0.408248 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
|
|
C( 2)= 0.408248 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
|
|
C( 3)=-0.816497 : 10-10 5 6 4 -4 -7 3 9 -9 8 -8
|
|
CASE VECTOR = 26
|
|
42244144
|
|
|
|
FOR MS=S-0
|
|
CSF 26: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 9 -9 8 -8
|
|
CASE VECTOR = 27
|
|
42244414
|
|
|
|
FOR MS=S-0
|
|
CSF 27: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 8 -8
|
|
CASE VECTOR = 28
|
|
42244441
|
|
|
|
FOR MS=S-0
|
|
CSF 28: C( 1)= 1.000000 : 10-10 5 6 4 -4 7 -7 3 -3 9 -9
|
|
CASE VECTOR = 29
|
|
42342244
|
|
|
|
FOR MS=S-0
|
|
CSF 29: C( 1)=-0.707107 : 10-10 -5 6 4 -4 7 3 9 -9 8 -8
|
|
C( 2)= 0.707107 : 10-10 5 -6 4 -4 7 3 9 -9 8 -8
|
|
CASE VECTOR = 30
|
|
42422443
|
|
|
|
FOR MS=S-0
|
|
CSF 30: C( 1)= 0.288675 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
|
|
C( 2)= 0.288675 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
|
|
C( 3)= 0.288675 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8
|
|
C( 4)=-0.866025 : 10-10 5 6 -6 4 7 3 -3 9 -9 -8
|
|
CASE VECTOR = 31
|
|
42423442
|
|
|
|
FOR MS=S-0
|
|
CSF 31: C( 1)=-0.408248 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
|
|
C( 2)=-0.408248 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
|
|
C( 3)= 0.816497 : 10-10 5 6 -6 4 -7 3 -3 9 -9 8
|
|
CASE VECTOR = 32
|
|
42424243
|
|
|
|
FOR MS=S-0
|
|
CSF 32: C( 1)=-0.288675 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
|
|
C( 2)=-0.288675 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
|
|
C( 3)=-0.288675 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8
|
|
C( 4)= 0.866025 : 10-10 5 6 -6 4 7 -7 3 9 -9 -8
|
|
CASE VECTOR = 33
|
|
42424342
|
|
|
|
FOR MS=S-0
|
|
CSF 33: C( 1)= 0.408248 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
|
|
C( 2)= 0.408248 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
|
|
C( 3)=-0.816497 : 10-10 5 6 -6 4 7 -7 -3 9 -9 8
|
|
CASE VECTOR = 34
|
|
42432442
|
|
|
|
FOR MS=S-0
|
|
CSF 34: C( 1)= 0.707107 : 10-10 -5 6 -6 4 7 3 -3 9 -9 8
|
|
C( 2)=-0.707107 : 10-10 5 6 -6 -4 7 3 -3 9 -9 8
|
|
CASE VECTOR = 35
|
|
42434242
|
|
|
|
FOR MS=S-0
|
|
CSF 35: C( 1)=-0.707107 : 10-10 -5 6 -6 4 7 -7 3 9 -9 8
|
|
C( 2)= 0.707107 : 10-10 5 6 -6 -4 7 -7 3 9 -9 8
|
|
CASE VECTOR = 36
|
|
44144422
|
|
|
|
FOR MS=S-0
|
|
CSF 36: C( 1)= 1.000000 : 10-10 5 -5 4 -4 7 -7 3 -3 9 8
|
|
CASE VECTOR = 37
|
|
44222434
|
|
|
|
FOR MS=S-0
|
|
CSF 37: C( 1)= 0.288675 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
|
|
C( 2)= 0.288675 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
|
|
C( 3)= 0.288675 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8
|
|
C( 4)=-0.866025 : 10-10 5 -5 6 4 7 3 -3 -9 8 -8
|
|
CASE VECTOR = 38
|
|
44223424
|
|
|
|
FOR MS=S-0
|
|
CSF 38: C( 1)=-0.408248 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
|
|
C( 2)=-0.408248 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
|
|
C( 3)= 0.816497 : 10-10 5 -5 6 4 -7 3 -3 9 8 -8
|
|
CASE VECTOR = 39
|
|
44224234
|
|
|
|
FOR MS=S-0
|
|
CSF 39: C( 1)=-0.288675 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
|
|
C( 2)=-0.288675 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
|
|
C( 3)=-0.288675 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8
|
|
C( 4)= 0.866025 : 10-10 5 -5 6 4 7 -7 3 -9 8 -8
|
|
CASE VECTOR = 40
|
|
44224324
|
|
|
|
FOR MS=S-0
|
|
CSF 40: C( 1)= 0.408248 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
|
|
C( 2)= 0.408248 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
|
|
C( 3)=-0.816497 : 10-10 5 -5 6 4 7 -7 -3 9 8 -8
|
|
CASE VECTOR = 41
|
|
44232424
|
|
|
|
FOR MS=S-0
|
|
CSF 41: C( 1)= 0.707107 : 10-10 5 -5 -6 4 7 3 -3 9 8 -8
|
|
C( 2)=-0.707107 : 10-10 5 -5 6 -4 7 3 -3 9 8 -8
|
|
CASE VECTOR = 42
|
|
44234224
|
|
|
|
FOR MS=S-0
|
|
CSF 42: C( 1)=-0.707107 : 10-10 5 -5 -6 4 7 -7 3 9 8 -8
|
|
C( 2)= 0.707107 : 10-10 5 -5 6 -4 7 -7 3 9 8 -8
|
|
CASE VECTOR = 43
|
|
44414422
|
|
|
|
FOR MS=S-0
|
|
CSF 43: C( 1)= 1.000000 : 10-10 5 -5 6 -6 7 -7 3 -3 9 8
|
|
CASE VECTOR = 44
|
|
44441422
|
|
|
|
FOR MS=S-0
|
|
CSF 44: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 3 -3 9 8
|
|
CASE VECTOR = 45
|
|
44442223
|
|
|
|
FOR MS=S-0
|
|
CSF 45: C( 1)=-0.288675 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
|
|
C( 2)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
|
|
C( 3)=-0.288675 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8
|
|
C( 4)= 0.866025 : 10-10 5 -5 6 -6 4 -4 7 3 9 -8
|
|
CASE VECTOR = 46
|
|
44442232
|
|
|
|
FOR MS=S-0
|
|
CSF 46: C( 1)= 0.408248 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
|
|
C( 2)= 0.408248 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
|
|
C( 3)=-0.816497 : 10-10 5 -5 6 -6 4 -4 7 3 -9 8
|
|
CASE VECTOR = 47
|
|
44442322
|
|
|
|
FOR MS=S-0
|
|
CSF 47: C( 1)=-0.707107 : 10-10 5 -5 6 -6 4 -4 -7 3 9 8
|
|
C( 2)= 0.707107 : 10-10 5 -5 6 -6 4 -4 7 -3 9 8
|
|
CASE VECTOR = 48
|
|
44444122
|
|
|
|
FOR MS=S-0
|
|
CSF 48: C( 1)= 1.000000 : 10-10 5 -5 6 -6 4 -4 7 -7 9 8
|
|
|
|
TOTAL NUMBER OF INTEGRALS = 140
|
|
NUMBER OF INTEGRALS/GROUP = 140
|
|
NUMBER OF INTEGRAL GROUPS = 1
|
|
MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 48 FOR UNIT 12
|
|
30001 FOR UNIT 15 30001 FOR UNIT 16
|
|
...... END OF -DRT- GENERATION ......
|
|
STEP CPU TIME = 9.36 TOTAL CPU TIME = 9.4 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 99.79%
|
|
|
|
EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
|
|
SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.00
|
|
|
|
--------------------------------------------
|
|
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
|
|
--------------------------------------------
|
|
|
|
NUMBER OF CORE MOLECULAR ORBITALS = 2
|
|
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10
|
|
TOTAL NUMBER OF MOLECULAR ORBITALS = 46
|
|
TOTAL NUMBER OF ATOMIC ORBITALS = 50
|
|
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
|
|
AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
|
|
|
|
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
|
|
# OF WORDS AVAILABLE = 2757400000
|
|
# OF WORDS NEEDED = 755840
|
|
|
|
CHOOSING IN MEMORY PARTIAL TRANSFORMATION...
|
|
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
|
|
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 15580
|
|
----- FROZEN CORE ENERGY = -130.3920236175
|
|
... END OF INTEGRAL TRANSFORMATION ...
|
|
STEP CPU TIME = 0.13 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
|
|
------------------------
|
|
GUGA-CI INTEGRAL SORTING
|
|
------------------------
|
|
|
|
630273 WORDS NEEDED TO SORT 140 GUGA INTEGRALS IN MEMORY
|
|
2757400000 WORDS ARE AVAILABLE
|
|
CHOOSING IN-MEMORY SORTING...
|
|
IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS
|
|
IN CORE ALGORITHM SORTED 122 NON-ZERO 2E- INTEGRALS
|
|
...... END OF INTEGRAL SORTING ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
|
|
------------------------- ---------------------------------------
|
|
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
|
|
------------------------- ---------------------------------------
|
|
|
|
COMPUTING THE HAMILTONIAN FOR THE 48 CSF-S...
|
|
|
|
1851 IS THE TOTAL NUMBER OF GENERATED LOOPS
|
|
1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
|
|
0 WERE CREATED IMPLICITLY
|
|
|
|
1848 IS THE TOTAL NUMBER OF PROCESSED LOOPS
|
|
954 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS.
|
|
894 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS.
|
|
...... END OF ENERGY MATRIX CALCULATION ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69%
|
|
|
|
-----------------------------------------
|
|
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
|
|
WRITTEN BY STEVE ELBERT
|
|
-----------------------------------------
|
|
NUMBER OF STATES REQUESTED = 1
|
|
MAX. NUMB. OF EXPAN. VEC = 30
|
|
MAX. NUMB. IMPROVED STATES = 1
|
|
MAX. NUMB. OF ITERATIONS = 500
|
|
CONVERGENCE CRITERION = 1.0E-05
|
|
|
|
CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
|
|
NUMBER OF WORDS AVAILABLE = 2757400000
|
|
NUMBER OF WORDS USED = 32826
|
|
ENERGY MATRIX BUFFER SIZE = 10000
|
|
SOLUTION FOUND WITH DIRECT METHOD
|
|
|
|
STATE # 1 ENERGY = -149.724354222
|
|
|
|
CSF COEF OCCUPANCY (IGNORING CORE)
|
|
--- ---- --------- --------- -----
|
|
1 -0.153748 22112220
|
|
2 0.969927 22222110
|
|
4 0.003504 21112221
|
|
5 0.004565 22121121
|
|
6 -0.102676 22121121
|
|
7 0.004483 12122121
|
|
8 0.002229 12122121
|
|
9 -0.006070 21112221
|
|
10 0.038423 22121121
|
|
11 -0.011569 12122121
|
|
12 -0.004565 22211211
|
|
13 0.102676 22211211
|
|
14 -0.004483 12212211
|
|
15 -0.002229 12212211
|
|
16 -0.038423 22211211
|
|
17 0.011569 12212211
|
|
18 0.023948 21222111
|
|
19 -0.033868 21222111
|
|
20 -0.001719 21222111
|
|
21 -0.016377 22022112
|
|
22 0.002128 20112222
|
|
23 0.035935 22110222
|
|
24 0.000545 12111222
|
|
25 -0.000115 12111222
|
|
26 0.001380 02112222
|
|
27 -0.000206 22112202
|
|
28 -0.000206 22112022
|
|
30 0.001876 21121122
|
|
31 0.006754 21121122
|
|
32 -0.000329 11122122
|
|
33 -0.004426 11122122
|
|
34 -0.000135 21121122
|
|
35 -0.002525 11122122
|
|
36 -0.016377 22202112
|
|
37 -0.001876 21211212
|
|
38 -0.006754 21211212
|
|
39 0.000329 11212212
|
|
40 0.004426 11212212
|
|
41 0.000135 21211212
|
|
42 0.002525 11212212
|
|
43 -0.022549 20222112
|
|
44 -0.081291 22220112
|
|
45 -0.002421 12221112
|
|
46 0.003424 12221112
|
|
47 -0.009914 12221112
|
|
48 -0.014718 02222112
|
|
...... END OF CI-MATRIX DIAGONALIZATION ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.69%
|
|
|
|
-------------------------------------
|
|
2-PARTICLE DENSITY MATRIX CALCULATION
|
|
-------------------------------------
|
|
2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S).
|
|
STATE WEIGHT ENERGY
|
|
1 1.000000 -149.7243542217
|
|
1851 -DM2- LOOPS WERE GENERATED
|
|
1851 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
|
|
0 WERE CREATED IMPLICITLY
|
|
1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15
|
|
...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
|
|
----------------------------------
|
|
2-PARTICLE DENSITY MATRIX LABELING
|
|
----------------------------------
|
|
646643 WORDS NEEDED TO LABEL DM2 MATRIX
|
|
1 RECORDS OF LENGTH600000 READ FROM FILE 15
|
|
1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16
|
|
...... END OF 2-PARTICLE DENSITY MATRIX LABELING ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
|
|
--------------
|
|
-DM2- ORDERING
|
|
--------------
|
|
30703 WORDS NEEDED (2757400000 AVAILABLE) TO ORDER DM2 IN MEMORY
|
|
CHOOSING IN MEMORY ORDERING...
|
|
1 RECORDS OF LENGTH 15000 READ FROM FILE 16
|
|
122 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15
|
|
...... END OF -DM2- ORDERING ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.5 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
|
|
-------------------------------- -----------------------------
|
|
MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS
|
|
-------------------------------- -----------------------------
|
|
FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 86207
|
|
STEP CPU TIME = 0.05 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS
|
|
METHOD=DM2 NEEDS 100105 WORDS
|
|
METHOD=TEI NEEDS 36629 WORDS
|
|
TOTAL AVAILABLE MEMORY IS2757400000 WORDS
|
|
CHOOSING DM2 DRIVEN METHOD...
|
|
FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79%
|
|
FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
|
|
FORMING -COU- FROM (AB//KL) INTEGRALS
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
|
|
FORMING -EXC- FROM (AJ//BL) INTEGRALS
|
|
..... DONE WITH 2 ELECTRON CONTRIBUTIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
|
|
..... DONE WITH 1 ELECTRON CONTRIBUTIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
|
|
NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 54
|
|
..... DONE SOLVING NEWTON-RAPHSON EQUATIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
|
|
..... DONE WITH NTN-RPH ORBITAL ROTATIONS .....
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.6 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.90%
|
|
MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 100105 WORDS.
|
|
|
|
ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP
|
|
1 -149.724354222 -0.724354222 0.000002 10 1 0.000E+00 1 0.0000
|
|
2 -149.724354222 0.000000000 0.000002 10 1 0.000E+00 1 0.0000
|
|
|
|
--------------------
|
|
LAGRANGIAN CONVERGED
|
|
--------------------
|
|
|
|
FINAL MCSCF ENERGY IS -149.7243542217 AFTER 2 ITERATIONS
|
|
|
|
-MCCI- BASED ON OPTIMIZED ORBITALS
|
|
----------------------------------
|
|
|
|
PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW,
|
|
THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT
|
|
CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH
|
|
THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE
|
|
CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU
|
|
MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC.
|
|
|
|
STATE # 1 ENERGY = -149.724354222
|
|
|
|
CSF COEF OCCUPANCY (IGNORING CORE)
|
|
--- ---- --------- --------- -----
|
|
1 -0.153748 22112220
|
|
2 0.969927 22222110
|
|
6 -0.102676 22121121
|
|
13 0.102676 22211211
|
|
44 -0.081291 22220112
|
|
|
|
DENSITY MATRIX OVER ACTIVE MO-S
|
|
|
|
1 2 3 4 5
|
|
|
|
1 1.9990768
|
|
2 0.0000000 1.9970510
|
|
3 0.0000000 0.0000000 1.9622042
|
|
4 0.0000000 0.0000000 0.0000000 1.9622042
|
|
5 0.0000000 0.0000000 0.0000000 0.0000000 1.9599073
|
|
6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
8 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
|
|
6 7 8
|
|
|
|
6 1.0372593
|
|
7 0.0000000 1.0372593
|
|
8 0.0000000 0.0000000 0.0450379
|
|
|
|
FORMING THE "STANDARD FOCK OPERATOR" IN DIRECT AO INTEGRAL MODE...
|
|
2 FILLED, 8 ACTIVE, AND 36 VIRTUAL ORBITALS WILL BE CANONICALIZED
|
|
|
|
----------------------
|
|
MCSCF NATURAL ORBITALS
|
|
----------------------
|
|
|
|
1 2 3 4 5
|
|
-20.6920 -20.6590 1.9991 1.9971 1.9622
|
|
A2U A1G A1G A2U EU
|
|
1 O 1 S 0.708324 0.707265 0.032601 0.019302 0.000000
|
|
2 O 1 S -0.007561 -0.016087 0.346026 0.354559 0.000000
|
|
3 O 1 S -0.029276 -0.019525 0.339756 0.539802 0.000000
|
|
4 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.450278
|
|
5 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
6 O 1 Z 0.004673 0.004839 -0.045787 -0.134452 0.000000
|
|
7 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.267105
|
|
8 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
9 O 1 Z -0.009591 0.002300 -0.054573 0.025908 0.000000
|
|
10 O 1 XX -0.000357 0.000239 -0.005190 0.004822 0.000000
|
|
11 O 1 YY -0.000357 0.000239 -0.005190 0.004822 0.000000
|
|
12 O 1 ZZ 0.000714 -0.000477 0.010380 -0.009644 0.000000
|
|
13 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
14 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.026719
|
|
15 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
16 O 1 S -0.008434 -0.000571 0.016470 0.118896 0.000000
|
|
17 O 1 X -0.000000 -0.000000 0.000000 0.000000 0.012215
|
|
18 O 1 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
19 O 1 Z -0.001643 0.000456 -0.006533 0.019870 0.000000
|
|
20 O 1 XX 0.001571 0.000498 -0.001158 -0.010408 0.000000
|
|
21 O 1 YY 0.001571 0.000498 -0.001158 -0.010408 0.000000
|
|
22 O 1 ZZ -0.003141 -0.000995 0.002316 0.020816 0.000000
|
|
23 O 1 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
24 O 1 XZ -0.000000 -0.000000 0.000000 0.000000 0.015154
|
|
25 O 1 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
26 O 2 S -0.708324 0.707265 0.032601 -0.019302 0.000000
|
|
27 O 2 S 0.007561 -0.016087 0.346026 -0.354559 0.000000
|
|
28 O 2 S 0.029276 -0.019525 0.339756 -0.539802 0.000000
|
|
29 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.450278
|
|
30 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
31 O 2 Z 0.004673 -0.004839 0.045787 -0.134452 0.000000
|
|
32 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.267105
|
|
33 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
34 O 2 Z -0.009591 -0.002300 0.054573 0.025908 0.000000
|
|
35 O 2 XX 0.000357 0.000239 -0.005190 -0.004822 0.000000
|
|
36 O 2 YY 0.000357 0.000239 -0.005190 -0.004822 0.000000
|
|
37 O 2 ZZ -0.000714 -0.000477 0.010380 0.009644 0.000000
|
|
38 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
39 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.026719
|
|
40 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
41 O 2 S 0.008434 -0.000571 0.016470 -0.118896 0.000000
|
|
42 O 2 X -0.000000 -0.000000 0.000000 0.000000 0.012215
|
|
43 O 2 Y -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
44 O 2 Z -0.001643 -0.000456 0.006533 0.019870 0.000000
|
|
45 O 2 XX -0.001571 0.000498 -0.001158 0.010408 0.000000
|
|
46 O 2 YY -0.001571 0.000498 -0.001158 0.010408 0.000000
|
|
47 O 2 ZZ 0.003141 -0.000995 0.002316 -0.020816 0.000000
|
|
48 O 2 XY -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
49 O 2 XZ -0.000000 -0.000000 0.000000 0.000000 -0.015154
|
|
50 O 2 YZ -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
|
|
6 7 8 9 10
|
|
1.9622 1.9599 1.0373 1.0373 0.0450
|
|
EU A1G EG EG A2U
|
|
1 O 1 S 0.000000 -0.000977 0.000000 -0.000000 0.036758
|
|
2 O 1 S 0.000000 0.036274 0.000000 -0.000000 0.247488
|
|
3 O 1 S 0.000000 -0.103046 0.000000 -0.000000 0.378732
|
|
4 O 1 X 0.000000 0.000000 0.000000 0.537801 0.000000
|
|
5 O 1 Y 0.450278 0.000000 0.537801 -0.000000 0.000000
|
|
6 O 1 Z 0.000000 0.487804 0.000000 -0.000000 0.721421
|
|
7 O 1 X 0.000000 0.000000 0.000000 0.391495 0.000000
|
|
8 O 1 Y 0.267105 0.000000 0.391495 -0.000000 0.000000
|
|
9 O 1 Z 0.000000 0.236119 0.000000 -0.000000 0.319259
|
|
10 O 1 XX 0.000000 -0.015775 0.000000 -0.000000 0.005605
|
|
11 O 1 YY 0.000000 -0.015775 0.000000 -0.000000 0.005605
|
|
12 O 1 ZZ 0.000000 0.031551 0.000000 -0.000000 -0.011210
|
|
13 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
14 O 1 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000
|
|
15 O 1 YZ 0.026719 0.000000 -0.005587 -0.000000 0.000000
|
|
16 O 1 S 0.000000 -0.033621 0.000000 -0.000000 0.174666
|
|
17 O 1 X 0.000000 0.000000 0.000000 0.045273 0.000000
|
|
18 O 1 Y 0.012215 0.000000 0.045273 -0.000000 0.000000
|
|
19 O 1 Z 0.000000 -0.001872 0.000000 -0.000000 0.035620
|
|
20 O 1 XX 0.000000 -0.012476 0.000000 -0.000000 -0.001038
|
|
21 O 1 YY 0.000000 -0.012476 0.000000 -0.000000 -0.001038
|
|
22 O 1 ZZ 0.000000 0.024952 0.000000 -0.000000 0.002077
|
|
23 O 1 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
24 O 1 XZ 0.000000 0.000000 0.000000 0.012132 0.000000
|
|
25 O 1 YZ 0.015154 0.000000 0.012132 -0.000000 0.000000
|
|
26 O 2 S 0.000000 -0.000977 0.000000 -0.000000 -0.036758
|
|
27 O 2 S 0.000000 0.036274 0.000000 -0.000000 -0.247488
|
|
28 O 2 S 0.000000 -0.103046 0.000000 -0.000000 -0.378732
|
|
29 O 2 X 0.000000 0.000000 0.000000 -0.537801 0.000000
|
|
30 O 2 Y 0.450278 0.000000 -0.537801 -0.000000 0.000000
|
|
31 O 2 Z 0.000000 -0.487804 0.000000 -0.000000 0.721421
|
|
32 O 2 X 0.000000 0.000000 0.000000 -0.391495 0.000000
|
|
33 O 2 Y 0.267105 0.000000 -0.391495 -0.000000 0.000000
|
|
34 O 2 Z 0.000000 -0.236119 0.000000 -0.000000 0.319259
|
|
35 O 2 XX 0.000000 -0.015775 0.000000 -0.000000 -0.005605
|
|
36 O 2 YY 0.000000 -0.015775 0.000000 -0.000000 -0.005605
|
|
37 O 2 ZZ 0.000000 0.031551 0.000000 -0.000000 0.011210
|
|
38 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
39 O 2 XZ 0.000000 0.000000 0.000000 -0.005587 0.000000
|
|
40 O 2 YZ -0.026719 0.000000 -0.005587 -0.000000 0.000000
|
|
41 O 2 S 0.000000 -0.033621 0.000000 -0.000000 -0.174666
|
|
42 O 2 X 0.000000 0.000000 0.000000 -0.045273 0.000000
|
|
43 O 2 Y 0.012215 0.000000 -0.045273 -0.000000 0.000000
|
|
44 O 2 Z 0.000000 0.001872 0.000000 -0.000000 0.035620
|
|
45 O 2 XX 0.000000 -0.012476 0.000000 -0.000000 0.001038
|
|
46 O 2 YY 0.000000 -0.012476 0.000000 -0.000000 0.001038
|
|
47 O 2 ZZ 0.000000 0.024952 0.000000 -0.000000 -0.002077
|
|
48 O 2 XY 0.000000 0.000000 0.000000 -0.000000 0.000000
|
|
49 O 2 XZ 0.000000 0.000000 0.000000 0.012132 0.000000
|
|
50 O 2 YZ -0.015154 0.000000 0.012132 -0.000000 0.000000
|
|
|
|
LZ VALUE ANALYSIS FOR THE MOS
|
|
----------------------------------------
|
|
MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 6 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 7 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 13 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 14 ( 11) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 15 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 19 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 20 ( 15) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 21 ( 16) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 22 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 23 ( 17) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 24 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 25 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 26 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 27 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 28 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 29 ( 21) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 30 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 31 ( 22) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 32 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 33 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 34 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 35 ( 25) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 36 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 37 ( 26) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 38 ( 27) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 39 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 40 ( 28) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 41 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 42 ( 29) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 43 ( 30) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 44 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 45 ( 31) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 46 ( 32) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
|
|
------------------------
|
|
MCSCF OPTIMIZED ORBITALS
|
|
------------------------
|
|
|
|
1 2 3 4 5
|
|
-20.6920 -20.6590 -1.6816 -1.1071 -0.7280
|
|
A2U A1G A1G A2U A1G
|
|
1 O 1 S 0.708324 0.707265 0.029708 0.019127 -0.013462
|
|
2 O 1 S -0.007561 -0.016087 0.333290 0.353381 -0.099839
|
|
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1.1933 1.2784 1.2784 1.2954 1.3171
|
|
A2U EG EG A2U EU
|
|
1 O 1 S -0.181113 0.000000 -0.000000 -0.029350 -0.000000
|
|
2 O 1 S -0.147089 0.000000 -0.000000 0.086245 -0.000000
|
|
3 O 1 S 5.395971 0.000000 -0.000000 3.832957 -0.000000
|
|
4 O 1 X -0.000000 0.000000 0.505289 -0.000000 -0.699394
|
|
5 O 1 Y -0.000000 0.505289 -0.000000 -0.000000 -0.000000
|
|
6 O 1 Z -0.370055 0.000000 -0.000000 0.219775 -0.000000
|
|
7 O 1 X -0.000000 0.000000 -0.077393 -0.000000 0.731350
|
|
8 O 1 Y -0.000000 -0.077393 -0.000000 -0.000000 -0.000000
|
|
9 O 1 Z 5.651856 0.000000 -0.000000 3.262505 -0.000000
|
|
10 O 1 XX -0.021870 0.000000 -0.000000 0.025583 -0.000000
|
|
11 O 1 YY -0.021870 0.000000 -0.000000 0.025583 -0.000000
|
|
12 O 1 ZZ 0.043739 0.000000 -0.000000 -0.051166 -0.000000
|
|
13 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
14 O 1 XZ -0.000000 0.000000 -0.027944 -0.000000 -0.016037
|
|
15 O 1 YZ -0.000000 -0.027944 -0.000000 -0.000000 -0.000000
|
|
16 O 1 S 9.397236 0.000000 -0.000000 6.532202 -0.000000
|
|
17 O 1 X -0.000000 0.000000 0.741324 -0.000000 -0.258670
|
|
18 O 1 Y -0.000000 0.741324 -0.000000 -0.000000 -0.000000
|
|
19 O 1 Z 2.159671 0.000000 -0.000000 1.722058 -0.000000
|
|
20 O 1 XX -0.635768 0.000000 -0.000000 -0.867596 -0.000000
|
|
21 O 1 YY -0.635768 0.000000 -0.000000 -0.867596 -0.000000
|
|
22 O 1 ZZ 1.271537 0.000000 -0.000000 1.735192 -0.000000
|
|
23 O 1 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
24 O 1 XZ -0.000000 0.000000 0.961795 -0.000000 0.111399
|
|
25 O 1 YZ -0.000000 0.961795 -0.000000 -0.000000 -0.000000
|
|
26 O 2 S 0.181113 0.000000 -0.000000 0.029350 -0.000000
|
|
27 O 2 S 0.147089 0.000000 -0.000000 -0.086245 -0.000000
|
|
28 O 2 S -5.395971 0.000000 -0.000000 -3.832957 -0.000000
|
|
29 O 2 X -0.000000 0.000000 -0.505289 -0.000000 -0.699394
|
|
30 O 2 Y -0.000000 -0.505289 -0.000000 -0.000000 -0.000000
|
|
31 O 2 Z -0.370055 0.000000 -0.000000 0.219775 -0.000000
|
|
32 O 2 X -0.000000 0.000000 0.077393 -0.000000 0.731350
|
|
33 O 2 Y -0.000000 0.077393 -0.000000 -0.000000 -0.000000
|
|
34 O 2 Z 5.651856 0.000000 -0.000000 3.262505 -0.000000
|
|
35 O 2 XX 0.021870 0.000000 -0.000000 -0.025583 -0.000000
|
|
36 O 2 YY 0.021870 0.000000 -0.000000 -0.025583 -0.000000
|
|
37 O 2 ZZ -0.043739 0.000000 -0.000000 0.051166 -0.000000
|
|
38 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
|
|
39 O 2 XZ -0.000000 0.000000 -0.027944 -0.000000 0.016037
|
|
40 O 2 YZ -0.000000 -0.027944 -0.000000 -0.000000 -0.000000
|
|
41 O 2 S -9.397236 0.000000 -0.000000 -6.532202 -0.000000
|
|
42 O 2 X -0.000000 0.000000 -0.741324 -0.000000 -0.258670
|
|
43 O 2 Y -0.000000 -0.741324 -0.000000 -0.000000 -0.000000
|
|
44 O 2 Z 2.159671 0.000000 -0.000000 1.722058 -0.000000
|
|
45 O 2 XX 0.635768 0.000000 -0.000000 0.867596 -0.000000
|
|
46 O 2 YY 0.635768 0.000000 -0.000000 0.867596 -0.000000
|
|
47 O 2 ZZ -1.271537 0.000000 -0.000000 -1.735192 -0.000000
|
|
48 O 2 XY -0.000000 0.000000 -0.000000 -0.000000 -0.000000
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|
49 O 2 XZ -0.000000 0.000000 0.961795 -0.000000 -0.111399
|
|
50 O 2 YZ -0.000000 0.961795 -0.000000 -0.000000 -0.000000
|
|
|
|
31 32 33 34 35
|
|
1.3171 1.5635 1.6957 1.6957 2.4256
|
|
EU A1G EG EG A1G
|
|
1 O 1 S -0.000000 -0.306387 -0.000000 0.000000 0.561215
|
|
2 O 1 S -0.000000 -0.766429 -0.000000 0.000000 1.186185
|
|
3 O 1 S -0.000000 1.517476 -0.000000 0.000000 -0.281586
|
|
4 O 1 X -0.000000 0.000000 -0.423847 0.000000 -0.000000
|
|
5 O 1 Y -0.699394 0.000000 -0.000000 -0.423847 -0.000000
|
|
6 O 1 Z -0.000000 0.502321 -0.000000 0.000000 0.547953
|
|
7 O 1 X -0.000000 0.000000 2.535958 0.000000 -0.000000
|
|
8 O 1 Y 0.731350 0.000000 -0.000000 2.535958 -0.000000
|
|
9 O 1 Z -0.000000 -0.792534 -0.000000 0.000000 -0.848871
|
|
10 O 1 XX -0.000000 -0.013434 -0.000000 0.000000 -0.086988
|
|
11 O 1 YY -0.000000 -0.013434 -0.000000 0.000000 -0.086988
|
|
12 O 1 ZZ -0.000000 0.026867 -0.000000 0.000000 0.173975
|
|
13 O 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
14 O 1 XZ -0.000000 0.000000 -0.037659 0.000000 -0.000000
|
|
15 O 1 YZ -0.016037 0.000000 -0.000000 -0.037659 -0.000000
|
|
16 O 1 S -0.000000 -0.572230 -0.000000 0.000000 -0.074202
|
|
17 O 1 X -0.000000 0.000000 -0.184944 0.000000 -0.000000
|
|
18 O 1 Y -0.258670 0.000000 -0.000000 -0.184944 -0.000000
|
|
19 O 1 Z -0.000000 -0.008792 -0.000000 0.000000 -0.121134
|
|
20 O 1 XX -0.000000 0.226246 -0.000000 0.000000 0.529957
|
|
21 O 1 YY -0.000000 0.226246 -0.000000 0.000000 0.529957
|
|
22 O 1 ZZ -0.000000 -0.452493 -0.000000 0.000000 -1.059915
|
|
23 O 1 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
24 O 1 XZ -0.000000 0.000000 1.842581 0.000000 -0.000000
|
|
25 O 1 YZ 0.111399 0.000000 -0.000000 1.842581 -0.000000
|
|
26 O 2 S -0.000000 -0.306387 -0.000000 0.000000 0.561215
|
|
27 O 2 S -0.000000 -0.766429 -0.000000 0.000000 1.186185
|
|
28 O 2 S -0.000000 1.517476 -0.000000 0.000000 -0.281586
|
|
29 O 2 X -0.000000 0.000000 0.423847 0.000000 -0.000000
|
|
30 O 2 Y -0.699394 0.000000 -0.000000 0.423847 -0.000000
|
|
31 O 2 Z -0.000000 -0.502321 -0.000000 0.000000 -0.547953
|
|
32 O 2 X -0.000000 0.000000 -2.535958 0.000000 -0.000000
|
|
33 O 2 Y 0.731350 0.000000 -0.000000 -2.535958 -0.000000
|
|
34 O 2 Z -0.000000 0.792534 -0.000000 0.000000 0.848871
|
|
35 O 2 XX -0.000000 -0.013434 -0.000000 0.000000 -0.086988
|
|
36 O 2 YY -0.000000 -0.013434 -0.000000 0.000000 -0.086988
|
|
37 O 2 ZZ -0.000000 0.026867 -0.000000 0.000000 0.173975
|
|
38 O 2 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
39 O 2 XZ -0.000000 0.000000 -0.037659 0.000000 -0.000000
|
|
40 O 2 YZ 0.016037 0.000000 -0.000000 -0.037659 -0.000000
|
|
41 O 2 S -0.000000 -0.572230 -0.000000 0.000000 -0.074202
|
|
42 O 2 X -0.000000 0.000000 0.184944 0.000000 -0.000000
|
|
43 O 2 Y -0.258670 0.000000 -0.000000 0.184944 -0.000000
|
|
44 O 2 Z -0.000000 0.008792 -0.000000 0.000000 0.121134
|
|
45 O 2 XX -0.000000 0.226246 -0.000000 0.000000 0.529957
|
|
46 O 2 YY -0.000000 0.226246 -0.000000 0.000000 0.529957
|
|
47 O 2 ZZ -0.000000 -0.452493 -0.000000 0.000000 -1.059915
|
|
48 O 2 XY -0.000000 0.000000 -0.000000 0.000000 -0.000000
|
|
49 O 2 XZ -0.000000 0.000000 1.842581 0.000000 -0.000000
|
|
50 O 2 YZ -0.111399 0.000000 -0.000000 1.842581 -0.000000
|
|
|
|
36 37 38 39 40
|
|
3.1317 3.1317 3.3245 3.3895 3.3895
|
|
EU EU A1G B2G B1G
|
|
1 O 1 S 0.000000 0.000000 -0.051994 0.000000 0.000000
|
|
2 O 1 S 0.000000 0.000000 -0.174416 0.000000 0.000000
|
|
3 O 1 S 0.000000 0.000000 0.378579 0.000000 0.000000
|
|
4 O 1 X -0.029868 0.000000 -0.000000 0.000000 0.000000
|
|
5 O 1 Y 0.000000 -0.029868 -0.000000 0.000000 0.000000
|
|
6 O 1 Z 0.000000 0.000000 -0.186221 0.000000 0.000000
|
|
7 O 1 X 0.117872 0.000000 -0.000000 0.000000 0.000000
|
|
8 O 1 Y 0.000000 0.117872 -0.000000 0.000000 0.000000
|
|
9 O 1 Z 0.000000 0.000000 0.047388 0.000000 0.000000
|
|
10 O 1 XX 0.000000 0.000000 -0.369437 0.000000 0.706712
|
|
11 O 1 YY 0.000000 0.000000 -0.369437 0.000000 -0.706712
|
|
12 O 1 ZZ 0.000000 0.000000 0.738875 0.000000 0.000000
|
|
13 O 1 XY 0.000000 0.000000 -0.000000 0.816041 0.000000
|
|
14 O 1 XZ 0.790874 0.000000 -0.000000 0.000000 0.000000
|
|
15 O 1 YZ 0.000000 0.790874 -0.000000 0.000000 0.000000
|
|
16 O 1 S 0.000000 0.000000 -0.104496 0.000000 0.000000
|
|
17 O 1 X -0.027374 0.000000 -0.000000 0.000000 0.000000
|
|
18 O 1 Y 0.000000 -0.027374 -0.000000 0.000000 0.000000
|
|
19 O 1 Z 0.000000 0.000000 -0.257491 0.000000 0.000000
|
|
20 O 1 XX 0.000000 0.000000 0.234827 0.000000 -0.317287
|
|
21 O 1 YY 0.000000 0.000000 0.234827 0.000000 0.317287
|
|
22 O 1 ZZ 0.000000 0.000000 -0.469653 0.000000 0.000000
|
|
23 O 1 XY 0.000000 0.000000 -0.000000 -0.366371 0.000000
|
|
24 O 1 XZ -0.494352 0.000000 -0.000000 0.000000 0.000000
|
|
25 O 1 YZ 0.000000 -0.494352 -0.000000 0.000000 0.000000
|
|
26 O 2 S 0.000000 0.000000 -0.051994 0.000000 0.000000
|
|
27 O 2 S 0.000000 0.000000 -0.174416 0.000000 0.000000
|
|
28 O 2 S 0.000000 0.000000 0.378579 0.000000 0.000000
|
|
29 O 2 X -0.029868 0.000000 -0.000000 0.000000 0.000000
|
|
30 O 2 Y 0.000000 -0.029868 -0.000000 0.000000 0.000000
|
|
31 O 2 Z 0.000000 0.000000 0.186221 0.000000 0.000000
|
|
32 O 2 X 0.117872 0.000000 -0.000000 0.000000 0.000000
|
|
33 O 2 Y 0.000000 0.117872 -0.000000 0.000000 0.000000
|
|
34 O 2 Z 0.000000 0.000000 -0.047388 0.000000 0.000000
|
|
35 O 2 XX 0.000000 0.000000 -0.369437 0.000000 0.706712
|
|
36 O 2 YY 0.000000 0.000000 -0.369437 0.000000 -0.706712
|
|
37 O 2 ZZ 0.000000 0.000000 0.738875 0.000000 0.000000
|
|
38 O 2 XY 0.000000 0.000000 -0.000000 0.816041 0.000000
|
|
39 O 2 XZ -0.790874 0.000000 -0.000000 0.000000 0.000000
|
|
40 O 2 YZ 0.000000 -0.790874 -0.000000 0.000000 0.000000
|
|
41 O 2 S 0.000000 0.000000 -0.104496 0.000000 0.000000
|
|
42 O 2 X -0.027374 0.000000 -0.000000 0.000000 0.000000
|
|
43 O 2 Y 0.000000 -0.027374 -0.000000 0.000000 0.000000
|
|
44 O 2 Z 0.000000 0.000000 0.257491 0.000000 0.000000
|
|
45 O 2 XX 0.000000 0.000000 0.234827 0.000000 -0.317287
|
|
46 O 2 YY 0.000000 0.000000 0.234827 0.000000 0.317287
|
|
47 O 2 ZZ 0.000000 0.000000 -0.469653 0.000000 0.000000
|
|
48 O 2 XY 0.000000 0.000000 -0.000000 -0.366371 0.000000
|
|
49 O 2 XZ 0.494352 0.000000 -0.000000 0.000000 0.000000
|
|
50 O 2 YZ 0.000000 0.494352 -0.000000 0.000000 0.000000
|
|
|
|
41 42 43 44 45
|
|
3.5900 3.5900 3.6342 4.0226 4.0226
|
|
B1U B2U A2U EG EG
|
|
1 O 1 S 0.000000 0.000000 -1.250160 0.000000 -0.000000
|
|
2 O 1 S 0.000000 0.000000 -2.366015 0.000000 -0.000000
|
|
3 O 1 S 0.000000 0.000000 13.157402 0.000000 -0.000000
|
|
4 O 1 X 0.000000 0.000000 -0.000000 0.050081 -0.000000
|
|
5 O 1 Y 0.000000 0.000000 -0.000000 0.000000 0.050081
|
|
6 O 1 Z 0.000000 0.000000 0.225384 0.000000 -0.000000
|
|
7 O 1 X 0.000000 0.000000 -0.000000 -0.567446 -0.000000
|
|
8 O 1 Y 0.000000 0.000000 -0.000000 0.000000 -0.567446
|
|
9 O 1 Z 0.000000 0.000000 8.899742 0.000000 -0.000000
|
|
10 O 1 XX 0.000000 0.729826 -0.011573 0.000000 -0.000000
|
|
11 O 1 YY 0.000000 -0.729826 -0.011573 0.000000 -0.000000
|
|
12 O 1 ZZ 0.000000 0.000000 0.023146 0.000000 -0.000000
|
|
13 O 1 XY 0.842731 0.000000 -0.000000 0.000000 -0.000000
|
|
14 O 1 XZ 0.000000 0.000000 -0.000000 0.920550 -0.000000
|
|
15 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 0.920550
|
|
16 O 1 S 0.000000 0.000000 6.905769 0.000000 -0.000000
|
|
17 O 1 X 0.000000 0.000000 -0.000000 -0.186920 -0.000000
|
|
18 O 1 Y 0.000000 0.000000 -0.000000 0.000000 -0.186920
|
|
19 O 1 Z 0.000000 0.000000 1.537620 0.000000 -0.000000
|
|
20 O 1 XX 0.000000 -0.457398 -1.362455 0.000000 -0.000000
|
|
21 O 1 YY 0.000000 0.457398 -1.362455 0.000000 -0.000000
|
|
22 O 1 ZZ 0.000000 0.000000 2.724910 0.000000 -0.000000
|
|
23 O 1 XY -0.528158 0.000000 -0.000000 0.000000 -0.000000
|
|
24 O 1 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000
|
|
25 O 1 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375
|
|
26 O 2 S 0.000000 0.000000 1.250160 0.000000 -0.000000
|
|
27 O 2 S 0.000000 0.000000 2.366015 0.000000 -0.000000
|
|
28 O 2 S 0.000000 0.000000 -13.157402 0.000000 -0.000000
|
|
29 O 2 X 0.000000 0.000000 -0.000000 -0.050081 -0.000000
|
|
30 O 2 Y 0.000000 0.000000 -0.000000 0.000000 -0.050081
|
|
31 O 2 Z 0.000000 0.000000 0.225384 0.000000 -0.000000
|
|
32 O 2 X 0.000000 0.000000 -0.000000 0.567446 -0.000000
|
|
33 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.567446
|
|
34 O 2 Z 0.000000 0.000000 8.899742 0.000000 -0.000000
|
|
35 O 2 XX 0.000000 -0.729826 0.011573 0.000000 -0.000000
|
|
36 O 2 YY 0.000000 0.729826 0.011573 0.000000 -0.000000
|
|
37 O 2 ZZ 0.000000 0.000000 -0.023146 0.000000 -0.000000
|
|
38 O 2 XY -0.842731 0.000000 -0.000000 0.000000 -0.000000
|
|
39 O 2 XZ 0.000000 0.000000 -0.000000 0.920550 -0.000000
|
|
40 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 0.920550
|
|
41 O 2 S 0.000000 0.000000 -6.905769 0.000000 -0.000000
|
|
42 O 2 X 0.000000 0.000000 -0.000000 0.186920 -0.000000
|
|
43 O 2 Y 0.000000 0.000000 -0.000000 0.000000 0.186920
|
|
44 O 2 Z 0.000000 0.000000 1.537620 0.000000 -0.000000
|
|
45 O 2 XX 0.000000 0.457398 1.362455 0.000000 -0.000000
|
|
46 O 2 YY 0.000000 -0.457398 1.362455 0.000000 -0.000000
|
|
47 O 2 ZZ 0.000000 0.000000 -2.724910 0.000000 -0.000000
|
|
48 O 2 XY 0.528158 0.000000 -0.000000 0.000000 -0.000000
|
|
49 O 2 XZ 0.000000 0.000000 -0.000000 -0.828375 -0.000000
|
|
50 O 2 YZ 0.000000 0.000000 -0.000000 0.000000 -0.828375
|
|
|
|
46
|
|
4.2579
|
|
A2U
|
|
1 O 1 S -0.082019
|
|
2 O 1 S -0.067444
|
|
3 O 1 S 0.557990
|
|
4 O 1 X -0.000000
|
|
5 O 1 Y -0.000000
|
|
6 O 1 Z 0.270172
|
|
7 O 1 X -0.000000
|
|
8 O 1 Y -0.000000
|
|
9 O 1 Z 0.311989
|
|
10 O 1 XX -0.528480
|
|
11 O 1 YY -0.528480
|
|
12 O 1 ZZ 1.056960
|
|
13 O 1 XY -0.000000
|
|
14 O 1 XZ -0.000000
|
|
15 O 1 YZ -0.000000
|
|
16 O 1 S -0.848840
|
|
17 O 1 X -0.000000
|
|
18 O 1 Y -0.000000
|
|
19 O 1 Z -0.291462
|
|
20 O 1 XX 0.173366
|
|
21 O 1 YY 0.173366
|
|
22 O 1 ZZ -0.346732
|
|
23 O 1 XY -0.000000
|
|
24 O 1 XZ -0.000000
|
|
25 O 1 YZ -0.000000
|
|
26 O 2 S 0.082019
|
|
27 O 2 S 0.067444
|
|
28 O 2 S -0.557990
|
|
29 O 2 X -0.000000
|
|
30 O 2 Y -0.000000
|
|
31 O 2 Z 0.270172
|
|
32 O 2 X -0.000000
|
|
33 O 2 Y -0.000000
|
|
34 O 2 Z 0.311989
|
|
35 O 2 XX 0.528480
|
|
36 O 2 YY 0.528480
|
|
37 O 2 ZZ -1.056960
|
|
38 O 2 XY -0.000000
|
|
39 O 2 XZ -0.000000
|
|
40 O 2 YZ -0.000000
|
|
41 O 2 S 0.848840
|
|
42 O 2 X -0.000000
|
|
43 O 2 Y -0.000000
|
|
44 O 2 Z -0.291462
|
|
45 O 2 XX -0.173366
|
|
46 O 2 YY -0.173366
|
|
47 O 2 ZZ 0.346732
|
|
48 O 2 XY -0.000000
|
|
49 O 2 XZ -0.000000
|
|
50 O 2 YZ -0.000000
|
|
.....DONE WITH MCSCF ITERATIONS.....
|
|
STEP CPU TIME = 0.24 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.80%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -261.6719878766
|
|
TWO ELECTRON ENERGY = 83.8971427713
|
|
NUCLEAR REPULSION ENERGY = 28.0504908836
|
|
------------------
|
|
TOTAL ENERGY = -149.7243542217
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8971427713
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.4304454259
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.0504908836
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -299.4828117710
|
|
TOTAL KINETIC ENERGY = 149.7584575493
|
|
VIRIAL RATIO (V/T) = 1.9997722778
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
|
|
|
|
1 2 3 4 5
|
|
|
|
2.000000 2.000000 1.999077 1.997051 1.962204
|
|
|
|
1 1.000000 1.000000 0.999538 0.998525 0.981102
|
|
2 1.000000 1.000000 0.999538 0.998525 0.981102
|
|
|
|
6 7 8 9 10
|
|
|
|
1.962204 1.959907 1.037259 1.037259 0.045038
|
|
|
|
1 0.981102 0.979954 0.518630 0.518630 0.022519
|
|
2 0.981102 0.979954 0.518630 0.518630 0.022519
|
|
WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
|
|
IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
|
|
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION.
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 O 1 S 2.00335 1.86579
|
|
2 O 1 S 0.89696 0.65920
|
|
3 O 1 S 1.04291 0.39001
|
|
4 O 1 X 0.94047 0.88186
|
|
5 O 1 Y 0.94047 0.88186
|
|
6 O 1 Z 0.79460 0.75095
|
|
7 O 1 X 0.53346 0.47544
|
|
8 O 1 Y 0.53346 0.47544
|
|
9 O 1 Z 0.21405 0.42766
|
|
10 O 1 XX 0.01458 0.17345
|
|
11 O 1 YY 0.00000 0.17345
|
|
12 O 1 ZZ 0.00000 0.19749
|
|
13 O 1 XY 0.00768 0.00000
|
|
14 O 1 XZ 0.00768 0.00811
|
|
15 O 1 YZ 0.00000 0.00811
|
|
16 O 1 S 0.06343 0.08752
|
|
17 O 1 X 0.01325 0.04508
|
|
18 O 1 Y 0.01325 0.04508
|
|
19 O 1 Z -0.01881 0.04517
|
|
20 O 1 XX -0.01054 0.04422
|
|
21 O 1 YY 0.00000 0.04422
|
|
22 O 1 ZZ 0.00000 0.14141
|
|
23 O 1 XY 0.00488 0.00000
|
|
24 O 1 XZ 0.00488 0.08924
|
|
25 O 1 YZ 0.00000 0.08924
|
|
26 O 2 S 2.00335 1.86579
|
|
27 O 2 S 0.89696 0.65920
|
|
28 O 2 S 1.04291 0.39001
|
|
29 O 2 X 0.94047 0.88186
|
|
30 O 2 Y 0.94047 0.88186
|
|
31 O 2 Z 0.79460 0.75095
|
|
32 O 2 X 0.53346 0.47544
|
|
33 O 2 Y 0.53346 0.47544
|
|
34 O 2 Z 0.21405 0.42766
|
|
35 O 2 XX 0.01458 0.17345
|
|
36 O 2 YY 0.00000 0.17345
|
|
37 O 2 ZZ 0.00000 0.19749
|
|
38 O 2 XY 0.00768 0.00000
|
|
39 O 2 XZ 0.00768 0.00811
|
|
40 O 2 YZ 0.00000 0.00811
|
|
41 O 2 S 0.06343 0.08752
|
|
42 O 2 X 0.01325 0.04508
|
|
43 O 2 Y 0.01325 0.04508
|
|
44 O 2 Z -0.01881 0.04517
|
|
45 O 2 XX -0.01054 0.04422
|
|
46 O 2 YY 0.00000 0.04422
|
|
47 O 2 ZZ 0.00000 0.14141
|
|
48 O 2 XY 0.00488 0.00000
|
|
49 O 2 XZ 0.00488 0.08924
|
|
50 O 2 YZ 0.00000 0.08924
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2
|
|
|
|
1 8.4076905
|
|
2 -0.4076905 8.4076905
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 O 8.000000 -0.000000 8.000000 -0.000000
|
|
2 O 8.000000 0.000000 8.000000 0.000000
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00
|
|
2 O 4.01 3.96 0.03 0.00 0.00 0.00 0.00 8.00
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN)
|
|
TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 99.70%
|
|
799940 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Nov 6 15:30:16 2019
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 3.556 + 7.428 = 10.984
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node quad7 were:
|
|
-rw-r--r-- 1 giner giner 46247 Nov 6 15:30 /scr/giner/2.2816.CAS.dat
|
|
-rw-r--r-- 1 giner giner 8836 Nov 6 15:30 /scr/giner/2.2816.CAS.F05
|
|
-rw-r--r-- 1 giner giner 370240 Nov 6 15:30 /scr/giner/2.2816.CAS.F09
|
|
-rw-r--r-- 1 giner giner 1865040 Nov 6 15:30 /scr/giner/2.2816.CAS.F10
|
|
-rw-r--r-- 1 giner giner 283688 Nov 6 15:30 /scr/giner/2.2816.CAS.F11
|
|
-rw-r--r-- 1 giner giner 576 Nov 6 15:30 /scr/giner/2.2816.CAS.F12
|
|
-rw-r--r-- 1 giner giner 4800008 Nov 6 15:30 /scr/giner/2.2816.CAS.F14
|
|
-rw-r--r-- 1 giner giner 180464 Nov 6 15:30 /scr/giner/2.2816.CAS.F15
|
|
-rw-r--r-- 1 giner giner 21600 Nov 6 15:30 /scr/giner/2.2816.CAS.F16
|
|
Wed Nov 6 15:30:19 CET 2019
|
|
0.1u 0.0s 0:14.09 0.9% 0+0k 0+32io 0pf+0w
|