mirror of https://github.com/QMCPACK/qmcpack.git
1468 lines
85 KiB
Plaintext
Executable File
1468 lines
85 KiB
Plaintext
Executable File
******************************************************
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* GAMESS VERSION = 1 MAY 2012 (R2) *
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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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****************** IBM (AIX) 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, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
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ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
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MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
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NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
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SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
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JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
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TETSUYA TAKETSUGU, SIMON WEBB, 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, 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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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, 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: 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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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH:
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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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EXECUTION OF GAMESS BEGUN Wed Jul 16 00:02:27 2014
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=B3LYP RUNTYP=ENERGY MULT=1
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INPUT CARD> ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END
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INPUT CARD> $SYSTEM MEMORY=150000000 $END
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INPUT CARD> $GUESS GUESS=HUCKEL $END
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INPUT CARD> $SCF DIRSCF=.TRUE. $END
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INPUT CARD> $ECP
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INPUT CARD>O-QMC GEN 2 1
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INPUT CARD> 3
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INPUT CARD> 6.00000000 1 9.29793903
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INPUT CARD> 55.78763416 3 8.86492204
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INPUT CARD> -38.81978498 2 8.62925665
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INPUT CARD> 1
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INPUT CARD> 38.41914135 2 8.71924452
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INPUT CARD>H-QMC GEN 0 0
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INPUT CARD>3
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INPUT CARD>1.000000000000 1 25.000000000000
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INPUT CARD>25.000000000000 3 10.821821902641
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INPUT CARD>-8.228005709676 2 9.368618758833
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INPUT CARD>H-QMC
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INPUT CARD> $END
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INPUT CARD> $DATA
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INPUT CARD>H2O
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INPUT CARD>CNV 2
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INPUT CARD>
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INPUT CARD>O 8.0 0.0000000000 0.0000000000 0.0000000000
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INPUT CARD> S 9
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INPUT CARD> 1 0.1253460000 0.05574100
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INPUT CARD> 2 0.2680220000 0.30484800
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INPUT CARD> 3 0.5730980000 0.45375200
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INPUT CARD> 4 1.2254290000 0.29592600
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INPUT CARD> 5 2.6202770000 0.01956700
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INPUT CARD> 6 5.6028180000 -0.12862700
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INPUT CARD> 7 11.9802450000 0.01202400
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INPUT CARD> 8 25.6168010000 0.00040700
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INPUT CARD> 9 54.7752160000 -0.00007600
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INPUT CARD> S 1
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INPUT CARD> 1 1.6866330000 1.00000000
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INPUT CARD> S 1
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INPUT CARD> 1 0.2379970000 1.00000000
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INPUT CARD> P 9
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INPUT CARD> 1 0.0835980000 0.04495800
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INPUT CARD> 2 0.1670170000 0.15017500
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INPUT CARD> 3 0.3336730000 0.25599900
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INPUT CARD> 4 0.6666270000 0.28187900
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INPUT CARD> 5 1.3318160000 0.24283500
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INPUT CARD> 6 2.6607610000 0.16113400
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INPUT CARD> 7 5.3157850000 0.08230800
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INPUT CARD> 8 10.6201080000 0.03989900
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INPUT CARD> 9 21.2173180000 0.00467900
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INPUT CARD> P 1
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150000000 WORDS OF MEMORY AVAILABLE
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RUN TITLE
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---------
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H2O
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THE POINT GROUP OF THE MOLECULE IS CNV
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THE ORDER OF THE PRINCIPAL AXIS IS 2
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*** WARNING! ATOM 2 SHELL 10 TYPE S HAS NORMALIZATION 4.42655533
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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O 8.0 .0000000000 .0000000000 .0000000000
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H 1.0 .0000000000 -1.4308249289 1.1078707576
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H 1.0 .0000000000 1.4308249289 1.1078707576
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 O 2 H 3 H
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1 O .0000000 .9575970 * .9575970 *
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2 H .9575970 * .0000000 1.5143200 *
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3 H .9575970 * 1.5143200 * .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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1 S 1 .1253460 .055740958894
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1 S 2 .2680220 .304847775189
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1 S 3 .5730980 .453751665379
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1 S 4 1.2254290 .295925781768
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1 S 5 2.6202770 .019566985570
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1 S 6 5.6028180 -.128626905144
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1 S 7 11.9802450 .012023991133
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1 S 8 25.6168010 .000406999700
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1 S 9 54.7752160 -.000075999944
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2 S 10 1.6866330 1.000000000000
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3 S 11 .2379970 1.000000000000
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4 P 12 .0835980 .044957980603
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4 P 13 .1670170 .150174935208
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4 P 14 .3336730 .255998889550
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4 P 15 .6666270 .281878878385
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4 P 16 1.3318160 .242834895230
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4 P 17 2.6607610 .161133930479
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4 P 18 5.3157850 .082307964489
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4 P 19 10.6201080 .039898982786
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4 P 20 21.2173180 .004678997981
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5 P 21 .1846960 1.000000000000
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6 P 22 .6006210 1.000000000000
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7 D 23 .6693400 1.000000000000
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8 D 24 2.4042780 1.000000000000
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9 F 25 1.4231040 1.000000000000
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H
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16 S 26 8.7008878 .062718224627
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16 S 27 1.9555205 .261958542347
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16 S 28 .5590436 .757010458132
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17 S 29 .1649254 1.000000000000
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18 S 30 .0320625 1.000000000000
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19 P 31 .7900744 1.000000000000
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20 P 32 .1523514 1.000000000000
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21 D 33 .8838179 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 21
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 64
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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 = 10
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
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TOTAL NUMBER OF ATOMS = 3
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THE NUCLEAR REPULSION ENERGY IS 9.1912014082
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NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
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OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
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AFTER REMOVAL OF THE CORE CHARGES.
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LEBEDEV GRID-BASED DFT OPTIONS
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------------------------------
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DFTTYP=B3LYP
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NRAD = 96 NLEB = 302
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NRAD0 = 24 NLEB0 = 110
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SWOFF = 5.00E-03 (PURE SCF -> DFT)
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SWITCH= 3.00E-04 (COARSE -> TIGHT GRID)
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THRESH= 0.00E+00 GTHRE= 1.00E+00
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GRIMME'S EMPIRICAL DISPERSION CORRECTION= F
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$CONTRL OPTIONS
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---------------
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SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
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MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
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DFTTYP=B3LYP TDDFT =NONE
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MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F
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ISPHER= 1 NOSYM = 0 MAXIT = 200 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= 150000000 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= 150000000 WORDS.
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TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
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PARALL= F BALTYP= SLB KDIAG= 0 COREFL= F
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MXSEQ2= 300 MXSEQ3= 150
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--------------
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ECP POTENTIALS
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--------------
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PARAMETERS FOR "O-QMC " ON ATOM 1 WITH ZCORE 2 AND LMAX 1 ARE
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FOR L= 1 COEFF N ZETA
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1 6.00000 1 9.29794
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2 55.78763 3 8.86492
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3 -38.81978 2 8.62926
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FOR L= 0 COEFF N ZETA
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1 38.41914 2 8.71924
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PARAMETERS FOR "H-QMC " ON ATOM 2 WITH ZCORE 0 AND LMAX 0 ARE
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FOR L= 0 COEFF N ZETA
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1 1.00000 1 25.00000
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2 25.00000 3 10.82182
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3 -8.22801 2 9.36862
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PARAMETERS FOR "H-QMC " ON ATOM 3 ARE THE SAME AS ATOM 2
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THE ECP RUN REMOVES 2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
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NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 8
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NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 4
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NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 4
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THE ADJUSTED NUCLEAR REPULSION ENERGY= 6.9807632466
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ECP ANGULAR INTS......... .01 SECONDS
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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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DIIS IN EFFECT
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ORBITAL PRINTING OPTION: NPREO= 1 64 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 = T 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= T
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------------------------------------------
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THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
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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 57
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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A1 = 22 A2 = 7 B1 = 11 B2 = 17
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..... DONE SETTING UP THE RUN .....
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STEP CPU TIME = .33 TOTAL CPU TIME = .4 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 37.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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TIME TO DO ORDINARY INTEGRALS= .02
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TIME TO DO ECP INTEGRALS= .04
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...... END OF ONE-ELECTRON INTEGRALS ......
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STEP CPU TIME = .06 TOTAL CPU TIME = .4 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 43.00%
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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 32095 WORDS.
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STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
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NUMBER OF CARTESIAN ATOMIC ORBITALS= 64
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NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 7
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NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
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TOTAL NUMBER OF MOS IN VARIATION SPACE= 57
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
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4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
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1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1
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8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
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4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
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1=?A1 2=?B2 3=?A1 4=B1 5=B2 6=A1 7=A1
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8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1
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...... END OF INITIAL ORBITAL SELECTION ......
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STEP CPU TIME = .14 TOTAL CPU TIME = .6 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 57.00%
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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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DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
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DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
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...... END OF TWO-ELECTRON INTEGRALS .....
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STEP CPU TIME = .12 TOTAL CPU TIME = .7 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 69.00%
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---------------------------
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RO-B3LYP SCF CALCULATION
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---------------------------
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NUCLEAR ENERGY = 6.9807632466
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MAXIT =200 NPUNCH= 2 MULT= 1
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EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F
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DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05
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COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
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HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
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ROHF CANONICALIZATION PARAMETERS
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C-C O-O V-V
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ALPHA -.5000 .5000 1.5000
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BETA 1.5000 .5000 -.5000
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MEMORY REQUIRED FOR UHF/ROHF ITERS= 251130 WORDS.
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DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
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SCHWARZ INEQUALITY OVERHEAD: 2080 INTEGRALS, T= .03
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|
|
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
|
|
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
|
|
|
|
EXCHANGE FUNCTIONAL =B88&HFX
|
|
CORRELATION FUNCTIONAL=LYP88&VWN5
|
|
DFT THRESHOLD =.460E-07
|
|
GRID CHANGE THRESHOLD =.300E-03
|
|
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
|
|
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= .0320625100 OF TYPE -S-
|
|
ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000
|
|
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 54.7752160000 OF TYPE -S-
|
|
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
|
|
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
|
|
|
|
NONZERO BLOCKS
|
|
ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
1 0 -16.7245426886 -16.7245426886 .616030506 .393944404 531281 0
|
|
2 1 -16.9450385523 -.2204958637 .115200868 .068041036 531281 0
|
|
3 2 -16.9585533659 -.0135148135 .046931110 .024747823 531281 0
|
|
4 3 -16.9599659857 -.0014126198 .017013644 .005890743 531281 0
|
|
5 4 -16.9600423561 -.0000763704 .007959705 .003040477 531281 0
|
|
6 5 -16.9600579547 -.0000155986 .001536800 .000435283 531281 0
|
|
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
7 6 -17.2503078850 -.2902499303 .125076677 .074484285 531281 0
|
|
8 7 -17.2556232257 -.0053153407 .021820346 .007293722 531281 0
|
|
9 8 -17.2556361317 -.0000129060 .009813107 .004357108 531281 0
|
|
10 9 -17.2556672319 -.0000311002 .002786658 .001653490 531281 0
|
|
11 10 -17.2556733343 -.0000061024 .000106383 .000124022 531281 0
|
|
DFT CODE IS SWITCHING BACK TO THE FINE GRID
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
12 11 -17.2561449031 -.0004715688 .001401744 .001564736 531281 0
|
|
13 12 -17.2561463793 -.0000014762 .000319502 .000108189 531281 0
|
|
14 13 -17.2561463853 -.0000000060 .000190106 .000084804 531281 0
|
|
15 14 -17.2561463986 -.0000000133 .000060711 .000036904 531281 0
|
|
16 15 -17.2561464013 -.0000000027 .000004269 .000002032 531281 0
|
|
17 16 -17.2561464013 .0000000000 .000000304 .000000132 531058 15
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 46.6 SECONDS ( 2.7 SEC/ITER)
|
|
FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= 5.9
|
|
TIME TO SOLVE SCF EQUATIONS= .7 SECONDS ( .0 SEC/ITER)
|
|
|
|
FINAL RO-B3LYP ENERGY IS -17.2561464013 AFTER 17 ITERATIONS
|
|
DFT EXCHANGE + CORRELATION ENERGY = -3.4519395398
|
|
TOTAL ELECTRON NUMBER = 8.0000002549
|
|
|
|
--------------------
|
|
SPIN SZ = .000
|
|
S-SQUARED = .000
|
|
--------------------
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
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-1.0070 -.5362 -.3940 -.3221 -.0189
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6 7 8 9 10
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.0314 .1628 .1717 .2344 .2441
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11 12 13 14 15
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.3007 .3358 .3420 .4789 .6030
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A2 A1 B2 B2 A1
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16 17 18 19 20
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B1 B2 A1 B2 A1
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47 H 2 XY .000000 .000000 .000000 .000000 -.249977
|
|
48 H 2 XZ .000000 .000000 .000000 .000000 -.177402
|
|
49 H 2 YZ -.915271 .507885 -.477711 -.132781 .000000
|
|
50 H 3 S -1.244125 -.502435 -.387842 -1.350655 .000000
|
|
51 H 3 S -2.534427 -.368218 -.301273 .355999 .000000
|
|
52 H 3 S -.070669 .025756 .006901 .150210 .000000
|
|
53 H 3 X .000000 .000000 .000000 .000000 -.090023
|
|
54 H 3 Y .950905 .992244 .496788 .510980 .000000
|
|
55 H 3 Z .938607 -.047566 -.644028 .688978 .000000
|
|
56 H 3 X .000000 .000000 .000000 .000000 .033016
|
|
57 H 3 Y .703810 .189665 .120152 -.128748 .000000
|
|
58 H 3 Z .666624 .059619 .022277 -.100175 .000000
|
|
59 H 3 XX .262771 .247845 -.363745 -.288562 .000000
|
|
60 H 3 YY .001862 -.917705 -.380930 .393200 .000000
|
|
61 H 3 ZZ -.264633 .669860 .744675 -.104638 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .000000 .249977
|
|
63 H 3 XZ .000000 .000000 .000000 .000000 -.177402
|
|
64 H 3 YZ -.915271 -.507885 .477711 -.132781 .000000
|
|
|
|
46 47 48 49 50
|
|
5.7641 6.2144 6.2450 6.2639 6.3373
|
|
A1 A1 B2 B1 A2
|
|
1 O 1 S -.459423 -.730302 .000000 .000000 .000000
|
|
2 O 1 S .155434 .382495 .000000 .000000 .000000
|
|
3 O 1 S 2.432364 3.043299 .000000 .000000 .000000
|
|
4 O 1 X .000000 .000000 .000000 -.555250 .000000
|
|
5 O 1 Y .000000 .000000 -.970364 .000000 .000000
|
|
6 O 1 Z -.818602 -.083113 .000000 .000000 .000000
|
|
7 O 1 X .000000 .000000 .000000 .142996 .000000
|
|
8 O 1 Y .000000 .000000 .602580 .000000 .000000
|
|
9 O 1 Z .566507 .451469 .000000 .000000 .000000
|
|
10 O 1 X .000000 .000000 .000000 1.362735 .000000
|
|
11 O 1 Y .000000 .000000 3.178538 .000000 .000000
|
|
12 O 1 Z 1.881122 .420844 .000000 .000000 .000000
|
|
13 O 1 XX -.281150 -.219277 .000000 .000000 .000000
|
|
14 O 1 YY -.450332 .490579 .000000 .000000 .000000
|
|
15 O 1 ZZ .731482 -.271302 .000000 .000000 .000000
|
|
16 O 1 XY .000000 .000000 .000000 .000000 .274472
|
|
17 O 1 XZ .000000 .000000 .000000 .419484 .000000
|
|
18 O 1 YZ .000000 .000000 1.062648 .000000 .000000
|
|
19 O 1 XX -.317204 -.306043 .000000 .000000 .000000
|
|
20 O 1 YY .025730 .663915 .000000 .000000 .000000
|
|
21 O 1 ZZ .291474 -.357872 .000000 .000000 .000000
|
|
22 O 1 XY .000000 .000000 .000000 .000000 .774571
|
|
23 O 1 XZ .000000 .000000 .000000 .492007 .000000
|
|
24 O 1 YZ .000000 .000000 .247077 .000000 .000000
|
|
25 O 1 XXX .000000 .000000 .000000 -1.007991 .000000
|
|
26 O 1 YYY .000000 .000000 .921139 .000000 .000000
|
|
27 O 1 ZZZ .676402 -.721916 .000000 .000000 .000000
|
|
28 O 1 XXY .000000 .000000 -1.139974 .000000 .000000
|
|
29 O 1 XXZ -1.083656 -.058332 .000000 .000000 .000000
|
|
30 O 1 YYX .000000 .000000 .000000 1.041071 .000000
|
|
31 O 1 YYZ .176168 1.026885 .000000 .000000 .000000
|
|
32 O 1 ZZX .000000 .000000 .000000 .311291 .000000
|
|
33 O 1 ZZY .000000 .000000 -.095863 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .000000 .000000 .920657
|
|
35 H 2 S -.732309 -.779949 1.576822 .000000 .000000
|
|
36 H 2 S -.600483 -.793296 .751071 .000000 .000000
|
|
37 H 2 S .017868 .030813 -.041246 .000000 .000000
|
|
38 H 2 X .000000 .000000 .000000 -.615952 .449681
|
|
39 H 2 Y -.675593 -.233440 .718880 .000000 .000000
|
|
40 H 2 Z -.170587 .568359 -.997264 .000000 .000000
|
|
41 H 2 X .000000 .000000 .000000 -.007615 -.014064
|
|
42 H 2 Y -.207068 -.273715 .235846 .000000 .000000
|
|
43 H 2 Z .146494 .184445 -.130109 .000000 .000000
|
|
44 H 2 XX .108558 -.013578 -.220763 .000000 .000000
|
|
45 H 2 YY -.457199 .269392 -.144198 .000000 .000000
|
|
46 H 2 ZZ .348641 -.255814 .364962 .000000 .000000
|
|
47 H 2 XY .000000 .000000 .000000 -.472019 .439664
|
|
48 H 2 XZ .000000 .000000 .000000 .434788 -.292009
|
|
49 H 2 YZ -.150769 .219596 -.250154 .000000 .000000
|
|
50 H 3 S -.732309 -.779949 -1.576822 .000000 .000000
|
|
51 H 3 S -.600483 -.793296 -.751071 .000000 .000000
|
|
52 H 3 S .017868 .030813 .041246 .000000 .000000
|
|
53 H 3 X .000000 .000000 .000000 -.615952 -.449681
|
|
54 H 3 Y .675593 .233440 .718880 .000000 .000000
|
|
55 H 3 Z -.170587 .568359 .997264 .000000 .000000
|
|
56 H 3 X .000000 .000000 .000000 -.007615 .014064
|
|
57 H 3 Y .207068 .273715 .235846 .000000 .000000
|
|
58 H 3 Z .146494 .184445 .130109 .000000 .000000
|
|
59 H 3 XX .108558 -.013578 .220763 .000000 .000000
|
|
60 H 3 YY -.457199 .269392 .144198 .000000 .000000
|
|
61 H 3 ZZ .348641 -.255814 -.364962 .000000 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .472019 .439664
|
|
63 H 3 XZ .000000 .000000 .000000 .434788 .292009
|
|
64 H 3 YZ .150769 -.219596 -.250154 .000000 .000000
|
|
|
|
51 52 53 54 55
|
|
6.6747 6.7263 6.8104 6.8136 7.1328
|
|
B1 B2 A2 A1 A1
|
|
1 O 1 S .000000 .000000 .000000 .107396 -.504182
|
|
2 O 1 S .000000 .000000 .000000 -.292644 -.135334
|
|
3 O 1 S .000000 .000000 .000000 .348993 2.558948
|
|
4 O 1 X -.273315 .000000 .000000 .000000 .000000
|
|
5 O 1 Y .000000 .008717 .000000 .000000 .000000
|
|
6 O 1 Z .000000 .000000 .000000 -.516075 -.358061
|
|
7 O 1 X .330164 .000000 .000000 .000000 .000000
|
|
8 O 1 Y .000000 -.144768 .000000 .000000 .000000
|
|
9 O 1 Z .000000 .000000 .000000 .526062 .535260
|
|
10 O 1 X .739209 .000000 .000000 .000000 .000000
|
|
11 O 1 Y .000000 .983863 .000000 .000000 .000000
|
|
12 O 1 Z .000000 .000000 .000000 .911143 .412146
|
|
13 O 1 XX .000000 .000000 .000000 -.676596 -.833878
|
|
14 O 1 YY .000000 .000000 .000000 -.611390 1.577326
|
|
15 O 1 ZZ .000000 .000000 .000000 1.287986 -.743448
|
|
16 O 1 XY .000000 .000000 1.354528 .000000 .000000
|
|
17 O 1 XZ 1.100896 .000000 .000000 .000000 .000000
|
|
18 O 1 YZ .000000 .750984 .000000 .000000 .000000
|
|
19 O 1 XX .000000 .000000 .000000 .873839 .692194
|
|
20 O 1 YY .000000 .000000 .000000 .200185 -1.012488
|
|
21 O 1 ZZ .000000 .000000 .000000 -1.074024 .320294
|
|
22 O 1 XY .000000 .000000 -.908991 .000000 .000000
|
|
23 O 1 XZ -1.071995 .000000 .000000 .000000 .000000
|
|
24 O 1 YZ .000000 .529169 .000000 .000000 .000000
|
|
25 O 1 XXX -.622659 .000000 .000000 .000000 .000000
|
|
26 O 1 YYY .000000 -.863323 .000000 .000000 .000000
|
|
27 O 1 ZZZ .000000 .000000 .000000 .416835 -.571068
|
|
28 O 1 XXY .000000 -.177478 .000000 .000000 .000000
|
|
29 O 1 XXZ .000000 .000000 .000000 -.427451 -.115433
|
|
30 O 1 YYX .456186 .000000 .000000 .000000 .000000
|
|
31 O 1 YYZ .000000 .000000 .000000 -.131792 .881601
|
|
32 O 1 ZZX .379199 .000000 .000000 .000000 .000000
|
|
33 O 1 ZZY .000000 1.335746 .000000 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .958958 .000000 .000000
|
|
35 H 2 S .000000 .905719 .000000 -.317581 -.888451
|
|
36 H 2 S .000000 .386117 .000000 -.072347 -.590058
|
|
37 H 2 S .000000 .004043 .000000 .022081 .030762
|
|
38 H 2 X -.482721 .000000 .635877 .000000 .000000
|
|
39 H 2 Y .000000 .963459 .000000 -.353336 .026148
|
|
40 H 2 Z .000000 -.126458 .000000 -.377299 .598468
|
|
41 H 2 X -.116652 .000000 .101870 .000000 .000000
|
|
42 H 2 Y .000000 .231520 .000000 -.001536 -.132122
|
|
43 H 2 Z .000000 .031757 .000000 -.103515 .131136
|
|
44 H 2 XX .000000 -.142582 .000000 .027732 -.053860
|
|
45 H 2 YY .000000 .599039 .000000 -.246560 .336590
|
|
46 H 2 ZZ .000000 -.456457 .000000 .218828 -.282730
|
|
47 H 2 XY -.349432 .000000 .372754 .000000 .000000
|
|
48 H 2 XZ .139105 .000000 -.366864 .000000 .000000
|
|
49 H 2 YZ .000000 -.124321 .000000 -.245146 -.048959
|
|
50 H 3 S .000000 -.905719 .000000 -.317581 -.888451
|
|
51 H 3 S .000000 -.386117 .000000 -.072347 -.590058
|
|
52 H 3 S .000000 -.004043 .000000 .022081 .030762
|
|
53 H 3 X -.482721 .000000 -.635877 .000000 .000000
|
|
54 H 3 Y .000000 .963459 .000000 .353336 -.026148
|
|
55 H 3 Z .000000 .126458 .000000 -.377299 .598468
|
|
56 H 3 X -.116652 .000000 -.101870 .000000 .000000
|
|
57 H 3 Y .000000 .231520 .000000 .001536 .132122
|
|
58 H 3 Z .000000 -.031757 .000000 -.103515 .131136
|
|
59 H 3 XX .000000 .142582 .000000 .027732 -.053860
|
|
60 H 3 YY .000000 -.599039 .000000 -.246560 .336590
|
|
61 H 3 ZZ .000000 .456457 .000000 .218828 -.282730
|
|
62 H 3 XY .349432 .000000 .372754 .000000 .000000
|
|
63 H 3 XZ .139105 .000000 .366864 .000000 .000000
|
|
64 H 3 YZ .000000 -.124321 .000000 .245146 .048959
|
|
|
|
56 57
|
|
7.4432 9.8669
|
|
B2 A1
|
|
1 O 1 S .000000 7.634609
|
|
2 O 1 S .000000 -2.475098
|
|
3 O 1 S .000000 -5.358532
|
|
4 O 1 X .000000 .000000
|
|
5 O 1 Y -.823466 .000000
|
|
6 O 1 Z .000000 .094650
|
|
7 O 1 X .000000 .000000
|
|
8 O 1 Y 1.491189 .000000
|
|
9 O 1 Z .000000 -.803302
|
|
10 O 1 X .000000 .000000
|
|
11 O 1 Y 1.465807 .000000
|
|
12 O 1 Z .000000 1.226099
|
|
13 O 1 XX .000000 -.299066
|
|
14 O 1 YY .000000 .405202
|
|
15 O 1 ZZ .000000 -.106136
|
|
16 O 1 XY .000000 .000000
|
|
17 O 1 XZ .000000 .000000
|
|
18 O 1 YZ 1.780803 .000000
|
|
19 O 1 XX .000000 -.242221
|
|
20 O 1 YY .000000 .160600
|
|
21 O 1 ZZ .000000 .081621
|
|
22 O 1 XY .000000 .000000
|
|
23 O 1 XZ .000000 .000000
|
|
24 O 1 YZ -1.149785 .000000
|
|
25 O 1 XXX .000000 .000000
|
|
26 O 1 YYY -.239443 .000000
|
|
27 O 1 ZZZ .000000 -.191550
|
|
28 O 1 XXY -.367699 .000000
|
|
29 O 1 XXZ .000000 -.179496
|
|
30 O 1 YYX .000000 .000000
|
|
31 O 1 YYZ .000000 .436488
|
|
32 O 1 ZZX .000000 .000000
|
|
33 O 1 ZZY .688946 .000000
|
|
34 O 1 XYZ .000000 .000000
|
|
35 H 2 S 1.230087 -.894293
|
|
36 H 2 S 1.107359 .655775
|
|
37 H 2 S .032407 -.027714
|
|
38 H 2 X .000000 .000000
|
|
39 H 2 Y .507643 -.790540
|
|
40 H 2 Z -.164189 .697292
|
|
41 H 2 X .000000 .000000
|
|
42 H 2 Y .204988 .282315
|
|
43 H 2 Z -.314242 -.116489
|
|
44 H 2 XX .141469 .269087
|
|
45 H 2 YY .043934 -.187475
|
|
46 H 2 ZZ -.185403 -.081612
|
|
47 H 2 XY .000000 .000000
|
|
48 H 2 XZ .000000 .000000
|
|
49 H 2 YZ .133876 .438073
|
|
50 H 3 S -1.230087 -.894293
|
|
51 H 3 S -1.107359 .655775
|
|
52 H 3 S -.032407 -.027714
|
|
53 H 3 X .000000 .000000
|
|
54 H 3 Y .507643 .790540
|
|
55 H 3 Z .164189 .697292
|
|
56 H 3 X .000000 .000000
|
|
57 H 3 Y .204988 -.282315
|
|
58 H 3 Z .314242 -.116489
|
|
59 H 3 XX -.141469 .269087
|
|
60 H 3 YY -.043934 -.187475
|
|
61 H 3 ZZ .185403 -.081612
|
|
62 H 3 XY .000000 .000000
|
|
63 H 3 XZ .000000 .000000
|
|
64 H 3 YZ .133876 -.438073
|
|
...... END OF ROHF CALCULATION ......
|
|
STEP CPU TIME = 47.89 TOTAL CPU TIME = 48.6 ( .8 MIN)
|
|
TOTAL WALL CLOCK TIME= 49.0 SECONDS, CPU UTILIZATION IS 99.14%
|
|
|
|
---------------------------------------------------------------------
|
|
PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX
|
|
---------------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -41.5117273183
|
|
TWO ELECTRON ENERGY = 17.2748176704
|
|
NUCLEAR REPULSION ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL ENERGY = -17.2561464013
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 17.2748176704
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -55.0159796649
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -30.7603987479
|
|
TOTAL KINETIC ENERGY = 13.5042523467
|
|
VIRIAL RATIO (V/T) = 2.2778305646
|
|
|
|
---------------------------------------
|
|
MULLIKEN AND LOWDIN POPULATION ANALYSES
|
|
---------------------------------------
|
|
|
|
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
|
|
|
|
1 2 3 4
|
|
|
|
2.000000 2.000000 2.000000 2.000000
|
|
|
|
1 1.411131 1.166147 1.710279 1.858249
|
|
2 .294434 .416927 .144860 .070875
|
|
3 .294434 .416927 .144860 .070875
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .79 2.27 .00 .00 .00 .00 .00 3.07
|
|
2 H .38 .08 .01 .00 .00 .00 .00 .46
|
|
3 H .38 .08 .01 .00 .00 .00 .00 .46
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .79 2.27 .00 .00 .00 .00 .00 3.07
|
|
2 H .38 .08 .01 .00 .00 .00 .00 .46
|
|
3 H .38 .08 .01 .00 .00 .00 .00 .46
|
|
|
|
ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
|
|
ATOM MULL.POP. LOW.POP.
|
|
1 O .000000 .000000
|
|
2 H .000000 .000000
|
|
3 H .000000 .000000
|
|
|
|
----- POPULATIONS IN EACH AO -----
|
|
MULLIKEN LOWDIN
|
|
1 O 1 S 1.80134 .29971
|
|
2 O 1 S -.00795 .16801
|
|
3 O 1 S -.20596 .19297
|
|
4 O 1 X 1.92105 .88648
|
|
5 O 1 Y 1.47976 .62333
|
|
6 O 1 Z 1.67101 .74802
|
|
7 O 1 X -.00748 .17029
|
|
8 O 1 Y -.18352 .14147
|
|
9 O 1 Z -.05163 .17165
|
|
10 O 1 X -.05727 .31054
|
|
11 O 1 Y -.13479 .26785
|
|
12 O 1 Z -.08869 .29941
|
|
13 O 1 XX .00174 .10326
|
|
14 O 1 YY .00036 .11797
|
|
15 O 1 ZZ .00000 .11116
|
|
16 O 1 XY .00163 .00000
|
|
17 O 1 XZ .00271 .00025
|
|
18 O 1 YZ .00000 .03129
|
|
19 O 1 XX .00029 .11649
|
|
20 O 1 YY .00030 .11421
|
|
21 O 1 ZZ .00000 .11305
|
|
22 O 1 XY .00023 .00000
|
|
23 O 1 XZ .00170 .00011
|
|
24 O 1 YZ .00000 .00109
|
|
25 O 1 XXX .00008 .18555
|
|
26 O 1 YYY .00054 .14381
|
|
27 O 1 ZZZ .00001 .15607
|
|
28 O 1 XXY .00006 .05020
|
|
29 O 1 XXZ .00007 .06755
|
|
30 O 1 YYX .00000 .08784
|
|
31 O 1 YYZ .00023 .10650
|
|
32 O 1 ZZX .00000 .08826
|
|
33 O 1 ZZY .00000 .08821
|
|
34 O 1 XYZ .00000 .00000
|
|
35 H 2 S .54302 .27402
|
|
36 H 2 S .20869 .11641
|
|
37 H 2 S -.00131 .01593
|
|
38 H 2 X .01778 .02830
|
|
39 H 2 Y .02826 .03486
|
|
40 H 2 Z .02473 .03737
|
|
41 H 2 X .04852 .08179
|
|
42 H 2 Y .00038 .06643
|
|
43 H 2 Z .04292 .08576
|
|
44 H 2 XX .00245 .04656
|
|
45 H 2 YY .00242 .10138
|
|
46 H 2 ZZ .00313 .08367
|
|
47 H 2 XY .00144 .01624
|
|
48 H 2 XZ .00468 .00900
|
|
49 H 2 YZ .00000 .02098
|
|
50 H 3 S .54302 .27402
|
|
51 H 3 S .20869 .11641
|
|
52 H 3 S -.00131 .01593
|
|
53 H 3 X .01778 .02830
|
|
54 H 3 Y .02826 .03486
|
|
55 H 3 Z .02473 .03737
|
|
56 H 3 X .04852 .08179
|
|
57 H 3 Y .00038 .06643
|
|
58 H 3 Z .04292 .08576
|
|
59 H 3 XX .00245 .04656
|
|
60 H 3 YY .00242 .10138
|
|
61 H 3 ZZ .00313 .08367
|
|
62 H 3 XY .00144 .01624
|
|
63 H 3 XZ .00468 .00900
|
|
64 H 3 YZ .00000 .02098
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3
|
|
|
|
1 5.2100239
|
|
2 .4678911 .5258792
|
|
3 .4678911 -.0666733 .5258792
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 O 6.145806 -.145806 5.962591 .037409
|
|
2 H .927097 .072903 1.018705 -.018705
|
|
3 H .927097 .072903 1.018705 -.018705
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O 1.59 4.55 .01 .00 .00 .00 .00 6.15
|
|
2 H .75 .16 .01 .00 .00 .00 .00 .93
|
|
3 H .75 .16 .01 .00 .00 .00 .00 .93
|
|
|
|
-------------------------------
|
|
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050
|
|
-------------------------------
|
|
|
|
BOND BOND BOND
|
|
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
|
1 2 .958 1.196 1 3 .958 1.196
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 O 2.392 2.392 .000
|
|
2 H 1.212 1.212 .000
|
|
3 H 1.212 1.212 .000
|
|
|
|
-----------------------------------------
|
|
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
|
|
-----------------------------------------
|
|
SPIN DENS ALPHA DENS BETA DENS
|
|
1 O 6.0 .0000000 .07980 .07980
|
|
2 H 1.0 .0000000 .18465 .18465
|
|
3 H 1.0 .0000000 .18465 .18465
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
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---------------------
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POINT 1 X Y Z (BOHR) CHARGE
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.000000 .000000 .123987 .00 (A.U.)
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DX DY DZ /D/ (DEBYE)
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.000000 .000000 1.862959 1.862959
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...... END OF PROPERTY EVALUATION ......
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STEP CPU TIME = .21 TOTAL CPU TIME = 48.8 ( .8 MIN)
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TOTAL WALL CLOCK TIME= 49.0 SECONDS, CPU UTILIZATION IS 99.57%
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580000 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 16 00:03:16 2014
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DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 48.871 + 0.00 = 48.871
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1: 48.871 + 0.00 = 48.871
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----------------------------------------
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