mirror of https://github.com/QMCPACK/qmcpack.git
1469 lines
85 KiB
Plaintext
Executable File
1469 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 Tue Jul 15 23:51:12 2014
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=PBE 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=PBE
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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=PBE 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......... .02 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 = .31 TOTAL CPU TIME = .3 ( .0 MIN)
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TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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TIME TO DO ORDINARY INTEGRALS= .03
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TIME TO DO ECP INTEGRALS= .03
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...... END OF ONE-ELECTRON INTEGRALS ......
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STEP CPU TIME = .07 TOTAL CPU TIME = .4 ( .0 MIN)
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TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =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 = .13 TOTAL CPU TIME = .6 ( .0 MIN)
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TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00%
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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 = .13 TOTAL CPU TIME = .7 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 68.00%
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---------------------------
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RO-PBE 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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|
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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 =PBE
|
|
CORRELATION FUNCTIONAL=PBE
|
|
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 -17.2553199306 -.2952619760 .128182614 .081862528 531281 0
|
|
8 7 -17.2618873177 -.0065673870 .008737301 .006466829 531281 0
|
|
9 8 -17.2619315814 -.0000442637 .011438815 .005486341 531281 0
|
|
10 9 -17.2619808885 -.0000493072 .004443936 .002360562 531281 0
|
|
11 10 -17.2619911935 -.0000103049 .000514357 .000393044 531281 0
|
|
12 11 -17.2619914394 -.0000002459 .000015757 .000008398 531281 0
|
|
DFT CODE IS SWITCHING BACK TO THE FINE GRID
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
13 12 -17.2625491707 -.0005577313 .002783197 .001875665 531281 0
|
|
14 13 -17.2625514108 -.0000022401 .000639809 .000157903 531281 0
|
|
15 14 -17.2625513695 .0000000413 .000434280 .000215830 531281 0
|
|
16 15 -17.2625514635 -.0000000940 .000088872 .000062781 531281 0
|
|
17 16 -17.2625514709 -.0000000074 .000007664 .000005745 531281 0
|
|
18 17 -17.2625514710 -.0000000001 .000000138 .000000072 531229 1
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 46.0 SECONDS ( 2.6 SEC/ITER)
|
|
FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= 5.6
|
|
TIME TO SOLVE SCF EQUATIONS= .8 SECONDS ( .0 SEC/ITER)
|
|
|
|
FINAL RO-PBE ENERGY IS -17.2625514710 AFTER 18 ITERATIONS
|
|
DFT EXCHANGE + CORRELATION ENERGY = -4.2423717743
|
|
TOTAL ELECTRON NUMBER = 8.0000002759
|
|
|
|
--------------------
|
|
SPIN SZ = .000
|
|
S-SQUARED = .000
|
|
--------------------
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
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|
|
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1 2 3 4 5
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-.9156 -.4841 -.3389 -.2657 -.0306
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11 12 13 14 15
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44 H 2 XX -.266130 .252625 -.367834 .290494 .000000
|
|
45 H 2 YY .001226 -.912595 -.390503 -.398415 .000000
|
|
46 H 2 ZZ .264904 .659971 .758336 .107920 .000000
|
|
47 H 2 XY .000000 .000000 .000000 .000000 -.252317
|
|
48 H 2 XZ .000000 .000000 .000000 .000000 -.179174
|
|
49 H 2 YZ -.918834 .516301 -.476370 -.143120 .000000
|
|
50 H 3 S -1.209882 -.492681 -.383092 -1.359519 .000000
|
|
51 H 3 S -2.538256 -.368189 -.298044 .335938 .000000
|
|
52 H 3 S -.071312 .025584 .007418 .152196 .000000
|
|
53 H 3 X .000000 .000000 .000000 .000000 -.090092
|
|
54 H 3 Y .935570 .975470 .501600 .522447 .000000
|
|
55 H 3 Z .919716 -.037394 -.646693 .698998 .000000
|
|
56 H 3 X .000000 .000000 .000000 .000000 .033534
|
|
57 H 3 Y .706770 .192712 .119363 -.127293 .000000
|
|
58 H 3 Z .670794 .061414 .016824 -.093822 .000000
|
|
59 H 3 XX .266130 .252625 -.367834 -.290494 .000000
|
|
60 H 3 YY -.001226 -.912595 -.390503 .398415 .000000
|
|
61 H 3 ZZ -.264904 .659971 .758336 -.107920 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .000000 .252317
|
|
63 H 3 XZ .000000 .000000 .000000 .000000 -.179174
|
|
64 H 3 YZ -.918834 -.516301 .476370 -.143120 .000000
|
|
|
|
46 47 48 49 50
|
|
5.6524 6.0984 6.1317 6.1512 6.2215
|
|
A1 A1 B2 B1 A2
|
|
1 O 1 S -.460929 -.731184 .000000 .000000 .000000
|
|
2 O 1 S .156455 .383052 .000000 .000000 .000000
|
|
3 O 1 S 2.451063 3.045190 .000000 .000000 .000000
|
|
4 O 1 X .000000 .000000 .000000 -.553404 .000000
|
|
5 O 1 Y .000000 .000000 -.965840 .000000 .000000
|
|
6 O 1 Z -.818018 -.080901 .000000 .000000 .000000
|
|
7 O 1 X .000000 .000000 .000000 .139937 .000000
|
|
8 O 1 Y .000000 .000000 .608182 .000000 .000000
|
|
9 O 1 Z .568458 .451914 .000000 .000000 .000000
|
|
10 O 1 X .000000 .000000 .000000 1.360871 .000000
|
|
11 O 1 Y .000000 .000000 3.189926 .000000 .000000
|
|
12 O 1 Z 1.889079 .419514 .000000 .000000 .000000
|
|
13 O 1 XX -.280984 -.216504 .000000 .000000 .000000
|
|
14 O 1 YY -.452756 .480944 .000000 .000000 .000000
|
|
15 O 1 ZZ .733740 -.264440 .000000 .000000 .000000
|
|
16 O 1 XY .000000 .000000 .000000 .000000 .258651
|
|
17 O 1 XZ .000000 .000000 .000000 .409821 .000000
|
|
18 O 1 YZ .000000 .000000 1.067991 .000000 .000000
|
|
19 O 1 XX -.320063 -.307431 .000000 .000000 .000000
|
|
20 O 1 YY .025325 .671095 .000000 .000000 .000000
|
|
21 O 1 ZZ .294737 -.363664 .000000 .000000 .000000
|
|
22 O 1 XY .000000 .000000 .000000 .000000 .786250
|
|
23 O 1 XZ .000000 .000000 .000000 .504049 .000000
|
|
24 O 1 YZ .000000 .000000 .249457 .000000 .000000
|
|
25 O 1 XXX .000000 .000000 .000000 -1.000370 .000000
|
|
26 O 1 YYY .000000 .000000 .919013 .000000 .000000
|
|
27 O 1 ZZZ .673899 -.716859 .000000 .000000 .000000
|
|
28 O 1 XXY .000000 .000000 -1.139751 .000000 .000000
|
|
29 O 1 XXZ -1.081509 -.058623 .000000 .000000 .000000
|
|
30 O 1 YYX .000000 .000000 .000000 1.035678 .000000
|
|
31 O 1 YYZ .177378 1.020390 .000000 .000000 .000000
|
|
32 O 1 ZZX .000000 .000000 .000000 .306460 .000000
|
|
33 O 1 ZZY .000000 .000000 -.093234 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .000000 .000000 .907935
|
|
35 H 2 S -.735481 -.776125 1.583231 .000000 .000000
|
|
36 H 2 S -.606737 -.795688 .768001 .000000 .000000
|
|
37 H 2 S .018175 .031131 -.041665 .000000 .000000
|
|
38 H 2 X .000000 .000000 .000000 -.612422 .442110
|
|
39 H 2 Y -.679812 -.235889 .726590 .000000 .000000
|
|
40 H 2 Z -.169472 .565347 -1.003347 .000000 .000000
|
|
41 H 2 X .000000 .000000 .000000 -.006913 -.014987
|
|
42 H 2 Y -.209273 -.274386 .240853 .000000 .000000
|
|
43 H 2 Z .147795 .184620 -.133020 .000000 .000000
|
|
44 H 2 XX .109084 -.013465 -.223365 .000000 .000000
|
|
45 H 2 YY -.461218 .268971 -.143615 .000000 .000000
|
|
46 H 2 ZZ .352134 -.255506 .366979 .000000 .000000
|
|
47 H 2 XY .000000 .000000 .000000 -.471653 .438047
|
|
48 H 2 XZ .000000 .000000 .000000 .436739 -.289201
|
|
49 H 2 YZ -.150867 .220463 -.253080 .000000 .000000
|
|
50 H 3 S -.735481 -.776125 -1.583231 .000000 .000000
|
|
51 H 3 S -.606737 -.795688 -.768001 .000000 .000000
|
|
52 H 3 S .018175 .031131 .041665 .000000 .000000
|
|
53 H 3 X .000000 .000000 .000000 -.612422 -.442110
|
|
54 H 3 Y .679812 .235889 .726590 .000000 .000000
|
|
55 H 3 Z -.169472 .565347 1.003347 .000000 .000000
|
|
56 H 3 X .000000 .000000 .000000 -.006913 .014987
|
|
57 H 3 Y .209273 .274386 .240853 .000000 .000000
|
|
58 H 3 Z .147795 .184620 .133020 .000000 .000000
|
|
59 H 3 XX .109084 -.013465 .223365 .000000 .000000
|
|
60 H 3 YY -.461218 .268971 .143615 .000000 .000000
|
|
61 H 3 ZZ .352134 -.255506 -.366979 .000000 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .471653 .438047
|
|
63 H 3 XZ .000000 .000000 .000000 .436739 .289201
|
|
64 H 3 YZ .150867 -.220463 -.253080 .000000 .000000
|
|
|
|
51 52 53 54 55
|
|
6.5538 6.6127 6.6907 6.6911 7.0105
|
|
B1 B2 A1 A2 A1
|
|
1 O 1 S .000000 .000000 .113820 .000000 -.501216
|
|
2 O 1 S .000000 .000000 -.295997 .000000 -.136614
|
|
3 O 1 S .000000 .000000 .346218 .000000 2.584088
|
|
4 O 1 X -.280285 .000000 .000000 .000000 .000000
|
|
5 O 1 Y .000000 .017124 .000000 .000000 .000000
|
|
6 O 1 Z .000000 .000000 -.518712 .000000 -.357557
|
|
7 O 1 X .334464 .000000 .000000 .000000 .000000
|
|
8 O 1 Y .000000 -.152835 .000000 .000000 .000000
|
|
9 O 1 Z .000000 .000000 .529800 .000000 .538946
|
|
10 O 1 X .758745 .000000 .000000 .000000 .000000
|
|
11 O 1 Y .000000 .971652 .000000 .000000 .000000
|
|
12 O 1 Z .000000 .000000 .920195 .000000 .413828
|
|
13 O 1 XX .000000 .000000 -.680431 .000000 -.838337
|
|
14 O 1 YY .000000 .000000 -.616807 .000000 1.590373
|
|
15 O 1 ZZ .000000 .000000 1.297239 .000000 -.752037
|
|
16 O 1 XY .000000 .000000 .000000 1.365308 .000000
|
|
17 O 1 XZ 1.111447 .000000 .000000 .000000 .000000
|
|
18 O 1 YZ .000000 .743981 .000000 .000000 .000000
|
|
19 O 1 XX .000000 .000000 .874238 .000000 .688986
|
|
20 O 1 YY .000000 .000000 .197288 .000000 -1.008145
|
|
21 O 1 ZZ .000000 .000000 -1.071525 .000000 .319159
|
|
22 O 1 XY .000000 .000000 .000000 -.898950 .000000
|
|
23 O 1 XZ -1.066165 .000000 .000000 .000000 .000000
|
|
24 O 1 YZ .000000 .533226 .000000 .000000 .000000
|
|
25 O 1 XXX -.634489 .000000 .000000 .000000 .000000
|
|
26 O 1 YYY .000000 -.864629 .000000 .000000 .000000
|
|
27 O 1 ZZZ .000000 .000000 .420621 .000000 -.576603
|
|
28 O 1 XXY .000000 -.173342 .000000 .000000 .000000
|
|
29 O 1 XXZ .000000 .000000 -.430669 .000000 -.115244
|
|
30 O 1 YYX .467148 .000000 .000000 .000000 .000000
|
|
31 O 1 YYZ .000000 .000000 -.133654 .000000 .888838
|
|
32 O 1 ZZX .384108 .000000 .000000 .000000 .000000
|
|
33 O 1 ZZY .000000 1.333363 .000000 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .000000 .971049 .000000
|
|
35 H 2 S .000000 .897840 -.320747 .000000 -.897819
|
|
36 H 2 S .000000 .388224 -.072085 .000000 -.598021
|
|
37 H 2 S .000000 .004384 .022326 .000000 .031291
|
|
38 H 2 X -.492517 .000000 .000000 .644821 .000000
|
|
39 H 2 Y .000000 .963589 -.358013 .000000 .024222
|
|
40 H 2 Z .000000 -.124702 -.380683 .000000 .607794
|
|
41 H 2 X -.117998 .000000 .000000 .102941 .000000
|
|
42 H 2 Y .000000 .234325 -.000919 .000000 -.133639
|
|
43 H 2 Z .000000 .033403 -.104981 .000000 .132892
|
|
44 H 2 XX .000000 -.144011 .028466 .000000 -.053836
|
|
45 H 2 YY .000000 .603804 -.250857 .000000 .341470
|
|
46 H 2 ZZ .000000 -.459793 .222392 .000000 -.287634
|
|
47 H 2 XY -.358185 .000000 .000000 .381160 .000000
|
|
48 H 2 XZ .144817 .000000 .000000 -.373836 .000000
|
|
49 H 2 YZ .000000 -.125105 -.247837 .000000 -.047253
|
|
50 H 3 S .000000 -.897840 -.320747 .000000 -.897819
|
|
51 H 3 S .000000 -.388224 -.072085 .000000 -.598021
|
|
52 H 3 S .000000 -.004384 .022326 .000000 .031291
|
|
53 H 3 X -.492517 .000000 .000000 -.644821 .000000
|
|
54 H 3 Y .000000 .963589 .358013 .000000 -.024222
|
|
55 H 3 Z .000000 .124702 -.380683 .000000 .607794
|
|
56 H 3 X -.117998 .000000 .000000 -.102941 .000000
|
|
57 H 3 Y .000000 .234325 .000919 .000000 .133639
|
|
58 H 3 Z .000000 -.033403 -.104981 .000000 .132892
|
|
59 H 3 XX .000000 .144011 .028466 .000000 -.053836
|
|
60 H 3 YY .000000 -.603804 -.250857 .000000 .341470
|
|
61 H 3 ZZ .000000 .459793 .222392 .000000 -.287634
|
|
62 H 3 XY .358185 .000000 .000000 .381160 .000000
|
|
63 H 3 XZ .144817 .000000 .000000 .373836 .000000
|
|
64 H 3 YZ .000000 -.125105 .247837 .000000 .047253
|
|
|
|
56 57
|
|
7.3192 9.7333
|
|
B2 A1
|
|
1 O 1 S .000000 7.642670
|
|
2 O 1 S .000000 -2.473000
|
|
3 O 1 S .000000 -5.370147
|
|
4 O 1 X .000000 .000000
|
|
5 O 1 Y -.823615 .000000
|
|
6 O 1 Z .000000 .096783
|
|
7 O 1 X .000000 .000000
|
|
8 O 1 Y 1.503218 .000000
|
|
9 O 1 Z .000000 -.807915
|
|
10 O 1 X .000000 .000000
|
|
11 O 1 Y 1.474202 .000000
|
|
12 O 1 Z .000000 1.227019
|
|
13 O 1 XX .000000 -.297995
|
|
14 O 1 YY .000000 .404843
|
|
15 O 1 ZZ .000000 -.106847
|
|
16 O 1 XY .000000 .000000
|
|
17 O 1 XZ .000000 .000000
|
|
18 O 1 YZ 1.791923 .000000
|
|
19 O 1 XX .000000 -.243903
|
|
20 O 1 YY .000000 .161955
|
|
21 O 1 ZZ .000000 .081947
|
|
22 O 1 XY .000000 .000000
|
|
23 O 1 XZ .000000 .000000
|
|
24 O 1 YZ -1.147286 .000000
|
|
25 O 1 XXX .000000 .000000
|
|
26 O 1 YYY -.242607 .000000
|
|
27 O 1 ZZZ .000000 -.191512
|
|
28 O 1 XXY -.368834 .000000
|
|
29 O 1 XXZ .000000 -.179234
|
|
30 O 1 YYX .000000 .000000
|
|
31 O 1 YYZ .000000 .436174
|
|
32 O 1 ZZX .000000 .000000
|
|
33 O 1 ZZY .694326 .000000
|
|
34 O 1 XYZ .000000 .000000
|
|
35 H 2 S 1.240069 -.893427
|
|
36 H 2 S 1.122242 .657725
|
|
37 H 2 S .032748 -.027765
|
|
38 H 2 X .000000 .000000
|
|
39 H 2 Y .515451 -.792067
|
|
40 H 2 Z -.167010 .698701
|
|
41 H 2 X .000000 .000000
|
|
42 H 2 Y .208533 .283271
|
|
43 H 2 Z -.317276 -.116618
|
|
44 H 2 XX .141773 .270226
|
|
45 H 2 YY .046669 -.188307
|
|
46 H 2 ZZ -.188442 -.081919
|
|
47 H 2 XY .000000 .000000
|
|
48 H 2 XZ .000000 .000000
|
|
49 H 2 YZ .134077 .440203
|
|
50 H 3 S -1.240069 -.893427
|
|
51 H 3 S -1.122242 .657725
|
|
52 H 3 S -.032748 -.027765
|
|
53 H 3 X .000000 .000000
|
|
54 H 3 Y .515451 .792067
|
|
55 H 3 Z .167010 .698701
|
|
56 H 3 X .000000 .000000
|
|
57 H 3 Y .208533 -.283271
|
|
58 H 3 Z .317276 -.116618
|
|
59 H 3 XX -.141773 .270226
|
|
60 H 3 YY -.046669 -.188307
|
|
61 H 3 ZZ .188442 -.081919
|
|
62 H 3 XY .000000 .000000
|
|
63 H 3 XZ .000000 .000000
|
|
64 H 3 YZ .134077 -.440203
|
|
...... END OF ROHF CALCULATION ......
|
|
STEP CPU TIME = 47.29 TOTAL CPU TIME = 48.0 ( .8 MIN)
|
|
TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 99.94%
|
|
|
|
---------------------------------------------------------------------
|
|
PROPERTIES FOR THE PBE DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX
|
|
---------------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -41.4962913619
|
|
TWO ELECTRON ENERGY = 17.2529766442
|
|
NUCLEAR REPULSION ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL ENERGY = -17.2625514710
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 17.2529766442
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -55.0059780790
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -30.7722381882
|
|
TOTAL KINETIC ENERGY = 13.5096867172
|
|
VIRIAL RATIO (V/T) = 2.2777906574
|
|
|
|
---------------------------------------
|
|
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 1.400902 1.169135 1.711569 1.846846
|
|
2 .299549 .415432 .144216 .076577
|
|
3 .299549 .415432 .144216 .076577
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .79 2.27 .00 .00 .00 .00 .00 3.06
|
|
2 H .37 .09 .01 .00 .00 .00 .00 .47
|
|
3 H .37 .09 .01 .00 .00 .00 .00 .47
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .79 2.27 .00 .00 .00 .00 .00 3.06
|
|
2 H .37 .09 .01 .00 .00 .00 .00 .47
|
|
3 H .37 .09 .01 .00 .00 .00 .00 .47
|
|
|
|
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 1.79861 .29937
|
|
2 O 1 S -.01016 .16671
|
|
3 O 1 S -.20479 .19323
|
|
4 O 1 X 1.91509 .88332
|
|
5 O 1 Y 1.49220 .62716
|
|
6 O 1 Z 1.67530 .74861
|
|
7 O 1 X -.01288 .17031
|
|
8 O 1 Y -.18724 .13948
|
|
9 O 1 Z -.05799 .17009
|
|
10 O 1 X -.05742 .30917
|
|
11 O 1 Y -.13994 .26762
|
|
12 O 1 Z -.09172 .29822
|
|
13 O 1 XX .00182 .10312
|
|
14 O 1 YY .00028 .11873
|
|
15 O 1 ZZ .00000 .11146
|
|
16 O 1 XY .00171 .00000
|
|
17 O 1 XZ .00231 .00031
|
|
18 O 1 YZ .00000 .03100
|
|
19 O 1 XX .00030 .11569
|
|
20 O 1 YY .00028 .11420
|
|
21 O 1 ZZ .00000 .11266
|
|
22 O 1 XY .00024 .00000
|
|
23 O 1 XZ .00154 .00012
|
|
24 O 1 YZ .00000 .00097
|
|
25 O 1 XXX .00009 .18465
|
|
26 O 1 YYY .00049 .14387
|
|
27 O 1 ZZZ .00001 .15567
|
|
28 O 1 XXY .00005 .05017
|
|
29 O 1 XXZ .00005 .06727
|
|
30 O 1 YYX .00000 .08764
|
|
31 O 1 YYZ .00023 .10615
|
|
32 O 1 ZZX .00000 .08799
|
|
33 O 1 ZZY .00000 .08798
|
|
34 O 1 XYZ .00000 .00000
|
|
35 H 2 S .54549 .27437
|
|
36 H 2 S .20276 .11596
|
|
37 H 2 S -.00097 .01602
|
|
38 H 2 X .01839 .02882
|
|
39 H 2 Y .02811 .03473
|
|
40 H 2 Z .02508 .03775
|
|
41 H 2 X .05344 .08437
|
|
42 H 2 Y .00246 .06658
|
|
43 H 2 Z .04667 .08762
|
|
44 H 2 XX .00253 .04632
|
|
45 H 2 YY .00242 .10138
|
|
46 H 2 ZZ .00327 .08360
|
|
47 H 2 XY .00148 .01618
|
|
48 H 2 XZ .00466 .00887
|
|
49 H 2 YZ .00000 .02096
|
|
50 H 3 S .54549 .27437
|
|
51 H 3 S .20276 .11596
|
|
52 H 3 S -.00097 .01602
|
|
53 H 3 X .01839 .02882
|
|
54 H 3 Y .02811 .03473
|
|
55 H 3 Z .02508 .03775
|
|
56 H 3 X .05344 .08437
|
|
57 H 3 Y .00246 .06658
|
|
58 H 3 Z .04667 .08762
|
|
59 H 3 XX .00253 .04632
|
|
60 H 3 YY .00242 .10138
|
|
61 H 3 ZZ .00327 .08360
|
|
62 H 3 XY .00148 .01618
|
|
63 H 3 XZ .00466 .00887
|
|
64 H 3 YZ .00000 .02096
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3
|
|
|
|
1 5.1779331
|
|
2 .4752595 .5205006
|
|
3 .4752595 -.0599861 .5205006
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 O 6.128452 -.128452 5.952947 .047053
|
|
2 H .935774 .064226 1.023527 -.023527
|
|
3 H .935774 .064226 1.023527 -.023527
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O 1.58 4.54 .01 .00 .00 .00 .00 6.13
|
|
2 H .75 .17 .01 .00 .00 .00 .00 .94
|
|
3 H .75 .17 .01 .00 .00 .00 .00 .94
|
|
|
|
-------------------------------
|
|
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 1.213 1 3 .958 1.213
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 O 2.427 2.427 .000
|
|
2 H 1.234 1.234 .000
|
|
3 H 1.234 1.234 .000
|
|
|
|
-----------------------------------------
|
|
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
|
|
-----------------------------------------
|
|
SPIN DENS ALPHA DENS BETA DENS
|
|
1 O 6.0 .0000000 .07903 .07903
|
|
2 H 1.0 .0000000 .18515 .18515
|
|
3 H 1.0 .0000000 .18515 .18515
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
.000000 .000000 .123987 .00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
.000000 .000000 1.814801 1.814801
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = .21 TOTAL CPU TIME = 48.2 ( .8 MIN)
|
|
TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 100.38%
|
|
580000 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jul 15 23:52:00 2014
|
|
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 48.255 + 0.00 = 48.255
|
|
1: 48.255 + 0.00 = 48.255
|
|
----------------------------------------
|