mirror of https://github.com/QMCPACK/qmcpack.git
544 lines
25 KiB
Plaintext
544 lines
25 KiB
Plaintext
----- GAMESS execution script 'rungms' -----
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This job is running on host sven
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under operating system Linux at Wed Feb 17 22:03:01 CST 2016
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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/md0 403987152 307848680 75617052 81% /mnt/stripe
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GAMESS temporary binary files will be written to /mnt/stripe/mdewing/scr
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GAMESS supplementary output files will be written to /mnt/stripe/mdewing/userscr
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Copying input file be_ccd.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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/home/mdewing/data/physics/gamess/gamess/gamess.00.x be_ccd
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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 Feb 17 22:03:01 2016
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $contrl coord=cart icharg=0 ispher=1 mult=1 scftyp=rhf $end
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INPUT CARD> $basis gbasis=CCD $end
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INPUT CARD> $DATA
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INPUT CARD>A molecule.
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INPUT CARD>C1
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INPUT CARD>Be 4.00 0.00000000 0.00000000 0.00000000
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INPUT CARD> $END
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1000000 WORDS OF MEMORY AVAILABLE
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* * * WARNING * * *
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OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS.
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YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY
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A) TRANSLATION TO THE CENTER OF MASS, THEN
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B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR.
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HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY,
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SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES,
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OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA
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WILL NOT BE USED CORRECTLY IN THIS RUN.
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THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY
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BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY
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UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION.
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AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT
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THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED.
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BASIS OPTIONS
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-------------
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GBASIS=CCD IGAUSS= 0 POLAR=NONE
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NDFUNC= 0 NFFUNC= 0 DIFFSP= F
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NPFUNC= 0 DIFFS= F BASNAM=
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RUN TITLE
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---------
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A molecule.
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
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IXX= 0.000 IYY= 0.000 IZZ= 0.000
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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BE 4.0 0.0000000000 0.0000000000 0.0000000000
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 BE
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1 BE 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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BE
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1 S 1 2940.0000000 0.000679557286
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1 S 2 441.2000000 0.005232591106
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1 S 3 100.5000000 0.026588678182
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1 S 4 28.4300000 0.099927899626
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1 S 5 9.1690000 0.269526410699
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1 S 6 3.1960000 0.451175071419
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1 S 7 1.1590000 0.294881892276
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1 S 8 0.1811000 0.012578805242
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2 S 9 2940.0000000 -0.000251513602
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2 S 10 441.2000000 -0.001975301949
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2 S 11 100.5000000 -0.009878554573
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2 S 12 28.4300000 -0.039493770033
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2 S 13 9.1690000 -0.108948331125
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2 S 14 3.1960000 -0.246857533378
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2 S 15 1.1590000 -0.272851361930
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2 S 16 0.1811000 1.085326179920
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3 S 17 0.0589000 1.000000000000
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4 P 18 3.6190000 0.045560678996
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4 P 19 0.7110000 0.265067651340
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4 P 20 0.1951000 0.803596410839
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5 P 21 0.0601800 1.000000000000
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6 D 22 0.2354000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 6
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 15
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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 = 4
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 2
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 2
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TOTAL NUMBER OF ATOMS = 1
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THE NUCLEAR REPULSION ENERGY IS 0.0000000000
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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=RHF 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 = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS
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PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
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ISPHER= 1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
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PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
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NPRINT= 7 IREST = 0 GEOM =INPUT
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NORMF = 0 NORMP = 0 ITOL = 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= 1000000 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= 1000000 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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EXTRAPOLATION IN EFFECT
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SOSCF IN EFFECT
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ORBITAL PRINTING OPTION: NPREO= 1 15 2 1
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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 = F AOINTS =DUP
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----------------------
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INTEGRAL INPUT OPTIONS
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----------------------
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NOPK = 1 NORDER= 0 SCHWRZ= F
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------------------------------------------
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THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
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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 14
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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A = 14
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..... DONE SETTING UP THE RUN .....
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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 0.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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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 0.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =HUCKEL NORB = 0 NORDER= 0
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MIX = F PRTMO = F 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 HUCKEL ROUTINE.
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HUCKEL GUESS REQUIRES 2467 WORDS.
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STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
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NUMBER OF CARTESIAN ATOMIC ORBITALS= 15
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NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1
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NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
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TOTAL NUMBER OF MOS IN VARIATION SPACE= 14
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
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2 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
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2=A 3=A 4=A 5=A 6=A 7=A 8=A
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9=A 10=A 11=A 12=A
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...... END OF INITIAL ORBITAL SELECTION ......
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STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
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----------------------
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AO INTEGRAL TECHNOLOGY
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----------------------
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S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
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KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
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S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
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KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
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S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
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ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
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SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
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S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
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MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
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--------------------
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2 ELECTRON INTEGRALS
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--------------------
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THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
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STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
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TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90417 WORDS OF MEMORY.
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II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
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II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
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II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
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II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
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II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
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II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
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TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1188
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1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
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...... END OF TWO-ELECTRON INTEGRALS .....
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STEP CPU TIME = 0.01 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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RHF SCF CALCULATION
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--------------------------
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NUCLEAR ENERGY = 0.0000000000
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MAXIT = 30 NPUNCH= 2
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EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
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DENSITY MATRIX CONV= 1.00E-05
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SOSCF WILL OPTIMIZE 24 ORBITAL ROTATIONS, SOGTOL= 0.250
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MEMORY REQUIRED FOR RHF ITERS= 31881 WORDS.
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ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
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1 0 0 -14.5592305233 -14.5592305233 0.289956160 0.000000000
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---------------START SECOND ORDER SCF---------------
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2 1 0 -14.5718029082 -0.0125723849 0.067105522 0.010959602
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3 2 0 -14.5723106455 -0.0005077373 0.020422432 0.002501485
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4 3 0 -14.5723376272 -0.0000269817 0.000070881 0.000091441
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5 4 0 -14.5723376309 -0.0000000037 0.000003958 0.000005413
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6 5 0 -14.5723376310 -0.0000000000 0.000000000 0.000000000
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-----------------
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DENSITY CONVERGED
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-----------------
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TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
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TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
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FINAL RHF ENERGY IS -14.5723376310 AFTER 6 ITERATIONS
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LZ VALUE ANALYSIS FOR THE MOS
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----------------------------------------
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MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 3 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 4 ( 3) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 5 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 6 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 7 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 8 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 9 ( 5) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 10 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 11 ( 6) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
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MO 12 ( 6) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
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MO 13 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
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MO 14 ( 6) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
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------------
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EIGENVECTORS
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------------
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1 2 3 4 5
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-4.7323 -0.3090 0.0583 0.0583 0.0583
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A A A A A
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1 BE 1 S 1.000651 0.000001 -0.000000 0.000000 0.000000
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2 BE 1 S 0.000000 0.489040 -0.000000 0.000000 0.000000
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3 BE 1 S -0.003756 0.580116 -0.000000 0.000000 0.000000
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4 BE 1 X -0.000000 0.000000 0.299588 0.000000 0.000000
|
|
5 BE 1 Y -0.000000 0.000000 -0.000000 0.299588 0.000000
|
|
6 BE 1 Z -0.000000 0.000000 -0.000000 0.000000 0.299588
|
|
7 BE 1 X -0.000000 0.000000 0.793317 0.000000 0.000000
|
|
8 BE 1 Y -0.000000 0.000000 -0.000000 0.793317 0.000000
|
|
9 BE 1 Z -0.000000 0.000000 -0.000000 0.000000 0.793317
|
|
10 BE 1 XX -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
11 BE 1 YY -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
12 BE 1 ZZ -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 BE 1 XY -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
14 BE 1 XZ -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
15 BE 1 YZ -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
|
|
6 7 8 9 10
|
|
0.2988 0.3502 0.3502 0.3502 0.6443
|
|
A A A A A
|
|
1 BE 1 S 0.622748 -0.000000 -0.000000 -0.000000 0.000000
|
|
2 BE 1 S 1.677969 -0.000000 -0.000000 -0.000000 0.000000
|
|
3 BE 1 S -1.639557 -0.000000 -0.000000 -0.000000 0.000000
|
|
4 BE 1 X 0.000000 -0.000000 1.202846 -0.000000 0.000000
|
|
5 BE 1 Y 0.000000 -0.000000 -0.000000 1.202846 0.000000
|
|
6 BE 1 Z 0.000000 1.202846 -0.000000 -0.000000 0.000000
|
|
7 BE 1 X 0.000000 -0.000000 -0.952491 -0.000000 0.000000
|
|
8 BE 1 Y 0.000000 -0.000000 -0.000000 -0.952491 0.000000
|
|
9 BE 1 Z 0.000000 -0.952491 -0.000000 -0.000000 0.000000
|
|
10 BE 1 XX 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
11 BE 1 YY 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
12 BE 1 ZZ 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
13 BE 1 XY 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
14 BE 1 XZ 0.000000 -0.000000 -0.000000 -0.000000 1.000000
|
|
15 BE 1 YZ 0.000000 -0.000000 -0.000000 -0.000000 0.000000
|
|
|
|
11 12 13 14
|
|
0.6443 0.6443 0.6443 0.6443
|
|
A A A A
|
|
1 BE 1 S 0.000000 0.000000 0.000000 0.000000
|
|
2 BE 1 S 0.000000 0.000000 0.000000 0.000000
|
|
3 BE 1 S 0.000000 0.000000 0.000000 0.000000
|
|
4 BE 1 X 0.000000 0.000000 0.000000 0.000000
|
|
5 BE 1 Y 0.000000 0.000000 0.000000 0.000000
|
|
6 BE 1 Z 0.000000 0.000000 0.000000 0.000000
|
|
7 BE 1 X 0.000000 0.000000 0.000000 0.000000
|
|
8 BE 1 Y 0.000000 0.000000 0.000000 0.000000
|
|
9 BE 1 Z 0.000000 0.000000 0.000000 0.000000
|
|
10 BE 1 XX 0.000000 0.000000 -0.500000 0.866025
|
|
11 BE 1 YY 0.000000 0.000000 -0.500000 -0.866025
|
|
12 BE 1 ZZ 0.000000 0.000000 1.000000 0.000000
|
|
13 BE 1 XY 0.000000 1.000000 0.000000 0.000000
|
|
14 BE 1 XZ 0.000000 0.000000 0.000000 0.000000
|
|
15 BE 1 YZ 1.000000 0.000000 0.000000 0.000000
|
|
...... END OF RHF CALCULATION ......
|
|
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -19.0619458525
|
|
TWO ELECTRON ENERGY = 4.4896082216
|
|
NUCLEAR REPULSION ENERGY = 0.0000000000
|
|
------------------
|
|
TOTAL ENERGY = -14.5723376310
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 4.4896082216
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -33.6342994352
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -29.1446912136
|
|
TOTAL KINETIC ENERGY = 14.5723535827
|
|
VIRIAL RATIO (V/T) = 1.9999989053
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
|
|
|
|
1 2
|
|
|
|
2.000000 2.000000
|
|
|
|
1 2.000000 2.000000
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 BE 1 S 2.00129 1.92285
|
|
2 BE 1 S 0.90263 0.65606
|
|
3 BE 1 S 1.09609 0.74835
|
|
4 BE 1 X 0.00000 0.00000
|
|
5 BE 1 Y 0.00000 0.00000
|
|
6 BE 1 Z 0.00000 0.00000
|
|
7 BE 1 X 0.00000 0.00000
|
|
8 BE 1 Y 0.00000 0.00000
|
|
9 BE 1 Z 0.00000 0.00000
|
|
10 BE 1 XX 0.00000 0.22425
|
|
11 BE 1 YY 0.00000 0.22425
|
|
12 BE 1 ZZ 0.00000 0.22425
|
|
13 BE 1 XY 0.00000 0.00000
|
|
14 BE 1 XZ 0.00000 0.00000
|
|
15 BE 1 YZ 0.00000 0.00000
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1
|
|
|
|
1 4.0000000
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 BE 4.000000 0.000000 4.000000 -0.000000
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 BE 4.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 BE -0.000 0.000 -0.000
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
0.000000 0.000000 0.000000 0.00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
0.000000 0.000000 0.000000 0.000000
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
|
|
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00%
|
|
580000 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 17 22:03:01 2016
|
|
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 0.32 + 0.08 = 0.40
|
|
----------------------------------------
|
|
ddikick.x: exited gracefully.
|
|
----- accounting info -----
|
|
Files used on the master node sven were:
|
|
-rw-rw-r-- 1 mdewing mdewing 175 Feb 17 22:03 /mnt/stripe/mdewing/scr/be_ccd.F05
|
|
-rw-rw-r-- 1 mdewing mdewing 180016 Feb 17 22:03 /mnt/stripe/mdewing/scr/be_ccd.F08
|
|
-rw-rw-r-- 1 mdewing mdewing 1537840 Feb 17 22:03 /mnt/stripe/mdewing/scr/be_ccd.F10
|
|
Wed Feb 17 22:03:04 CST 2016
|
|
0.108u 0.016s 0:03.22 3.4% 0+0k 0+16io 0pf+0w
|