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 23:51:43 2014
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $CONTRL SCFTYP=ROHF DFTTYP=BLYP 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=BLYP
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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=BLYP 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 38.00%
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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 = .07 TOTAL CPU TIME = .4 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 45.00%
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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= 1.0 SECONDS, CPU UTILIZATION IS 58.00%
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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 = .16 TOTAL CPU TIME = .7 ( .0 MIN)
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TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 74.00%
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---------------------------
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RO-BLYP 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 =BECKE88
|
|
CORRELATION FUNCTIONAL=LYP88
|
|
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 -17.2389097137 -.2788517590 .161181189 .095615404 531281 0
|
|
8 7 -17.2478296061 -.0089198924 .011269899 .008345510 531281 0
|
|
9 8 -17.2479341999 -.0001045938 .010610567 .004263368 531281 0
|
|
10 9 -17.2479459973 -.0000117975 .005933887 .003276478 531281 0
|
|
11 10 -17.2479672540 -.0000212566 .000573295 .000420500 531281 0
|
|
12 11 -17.2479675412 -.0000002873 .000023859 .000013076 531281 0
|
|
DFT CODE IS SWITCHING BACK TO THE FINE GRID
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
13 12 -17.2485210024 -.0005534612 .001767310 .001915194 531281 0
|
|
14 13 -17.2485232061 -.0000022036 .000479688 .000138249 531281 0
|
|
15 14 -17.2485232020 .0000000041 .000346908 .000152558 531281 0
|
|
16 15 -17.2485232413 -.0000000394 .000110763 .000070456 531281 0
|
|
17 16 -17.2485232517 -.0000000103 .000006678 .000005799 531281 0
|
|
18 17 -17.2485232517 -.0000000001 .000000346 .000000161 531227 3
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 44.1 SECONDS ( 2.4 SEC/ITER)
|
|
FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= 5.3
|
|
TIME TO SOLVE SCF EQUATIONS= .8 SECONDS ( .0 SEC/ITER)
|
|
|
|
FINAL RO-BLYP ENERGY IS -17.2485232517 AFTER 18 ITERATIONS
|
|
DFT EXCHANGE + CORRELATION ENERGY = -4.2277481245
|
|
TOTAL ELECTRON NUMBER = 8.0000002424
|
|
|
|
--------------------
|
|
SPIN SZ = .000
|
|
S-SQUARED = .000
|
|
--------------------
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
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|
|
|
1 2 3 4 5
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-.9109 -.4802 -.3363 -.2653 -.0357
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11 12 13 14 15
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44 H 2 XX -.258619 .249969 -.367062 .291204 .000000
|
|
45 H 2 YY -.019168 -.912701 -.393726 -.399860 .000000
|
|
46 H 2 ZZ .277787 .662732 .760787 .108657 .000000
|
|
47 H 2 XY .000000 .000000 .000000 .000000 -.252124
|
|
48 H 2 XZ .000000 .000000 .000000 .000000 -.178028
|
|
49 H 2 YZ -.919512 .514269 -.475493 -.139550 .000000
|
|
50 H 3 S -1.197546 -.475692 -.385305 -1.357255 .000000
|
|
51 H 3 S -2.484412 -.354586 -.299820 .349268 .000000
|
|
52 H 3 S -.067096 .025042 .007501 .152660 .000000
|
|
53 H 3 X .000000 .000000 .000000 .000000 -.090584
|
|
54 H 3 Y .917436 .966499 .505320 .517938 .000000
|
|
55 H 3 Z .916392 -.047579 -.649081 .696771 .000000
|
|
56 H 3 X .000000 .000000 .000000 .000000 .033502
|
|
57 H 3 Y .685868 .188814 .120050 -.131001 .000000
|
|
58 H 3 Z .664216 .057077 .017190 -.097016 .000000
|
|
59 H 3 XX .258619 .249969 -.367062 -.291204 .000000
|
|
60 H 3 YY .019168 -.912701 -.393726 .399860 .000000
|
|
61 H 3 ZZ -.277787 .662732 .760787 -.108657 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .000000 .252124
|
|
63 H 3 XZ .000000 .000000 .000000 .000000 -.178028
|
|
64 H 3 YZ -.919512 -.514269 .475493 -.139550 .000000
|
|
|
|
46 47 48 49 50
|
|
5.6588 6.1024 6.1350 6.1571 6.2242
|
|
A1 A1 B2 B1 A2
|
|
1 O 1 S -.459161 -.715420 .000000 .000000 .000000
|
|
2 O 1 S .157486 .378451 .000000 .000000 .000000
|
|
3 O 1 S 2.451135 3.011511 .000000 .000000 .000000
|
|
4 O 1 X .000000 .000000 .000000 -.546350 .000000
|
|
5 O 1 Y .000000 .000000 -.961457 .000000 .000000
|
|
6 O 1 Z -.810885 -.075797 .000000 .000000 .000000
|
|
7 O 1 X .000000 .000000 .000000 .135060 .000000
|
|
8 O 1 Y .000000 .000000 .601085 .000000 .000000
|
|
9 O 1 Z .565723 .446077 .000000 .000000 .000000
|
|
10 O 1 X .000000 .000000 .000000 1.346952 .000000
|
|
11 O 1 Y .000000 .000000 3.185881 .000000 .000000
|
|
12 O 1 Z 1.879242 .409864 .000000 .000000 .000000
|
|
13 O 1 XX -.278573 -.213245 .000000 .000000 .000000
|
|
14 O 1 YY -.446377 .477529 .000000 .000000 .000000
|
|
15 O 1 ZZ .724950 -.264283 .000000 .000000 .000000
|
|
16 O 1 XY .000000 .000000 .000000 .000000 .242340
|
|
17 O 1 XZ .000000 .000000 .000000 .394296 .000000
|
|
18 O 1 YZ .000000 .000000 1.068973 .000000 .000000
|
|
19 O 1 XX -.324182 -.306528 .000000 .000000 .000000
|
|
20 O 1 YY .027293 .673968 .000000 .000000 .000000
|
|
21 O 1 ZZ .296889 -.367441 .000000 .000000 .000000
|
|
22 O 1 XY .000000 .000000 .000000 .000000 .796553
|
|
23 O 1 XZ .000000 .000000 .000000 .517643 .000000
|
|
24 O 1 YZ .000000 .000000 .256333 .000000 .000000
|
|
25 O 1 XXX .000000 .000000 .000000 -.991636 .000000
|
|
26 O 1 YYY .000000 .000000 .909160 .000000 .000000
|
|
27 O 1 ZZZ .668950 -.718206 .000000 .000000 .000000
|
|
28 O 1 XXY .000000 .000000 -1.143075 .000000 .000000
|
|
29 O 1 XXZ -1.081301 -.054486 .000000 .000000 .000000
|
|
30 O 1 YYX .000000 .000000 .000000 1.030705 .000000
|
|
31 O 1 YYZ .183810 1.018061 .000000 .000000 .000000
|
|
32 O 1 ZZX .000000 .000000 .000000 .299714 .000000
|
|
33 O 1 ZZY .000000 .000000 -.076690 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .000000 .000000 .896710
|
|
35 H 2 S -.735651 -.769944 1.584956 .000000 .000000
|
|
36 H 2 S -.607228 -.788160 .765845 .000000 .000000
|
|
37 H 2 S .018136 .030834 -.041399 .000000 .000000
|
|
38 H 2 X .000000 .000000 .000000 -.605522 .434708
|
|
39 H 2 Y -.677564 -.233158 .733135 .000000 .000000
|
|
40 H 2 Z -.164961 .564375 -1.000124 .000000 .000000
|
|
41 H 2 X .000000 .000000 .000000 -.005399 -.016296
|
|
42 H 2 Y -.209434 -.272015 .241839 .000000 .000000
|
|
43 H 2 Z .148306 .182689 -.131097 .000000 .000000
|
|
44 H 2 XX .108944 -.013299 -.224926 .000000 .000000
|
|
45 H 2 YY -.457567 .269360 -.135750 .000000 .000000
|
|
46 H 2 ZZ .348623 -.256061 .360676 .000000 .000000
|
|
47 H 2 XY .000000 .000000 .000000 -.465869 .433241
|
|
48 H 2 XZ .000000 .000000 .000000 .434507 -.284559
|
|
49 H 2 YZ -.148117 .221546 -.252878 .000000 .000000
|
|
50 H 3 S -.735651 -.769944 -1.584956 .000000 .000000
|
|
51 H 3 S -.607228 -.788160 -.765845 .000000 .000000
|
|
52 H 3 S .018136 .030834 .041399 .000000 .000000
|
|
53 H 3 X .000000 .000000 .000000 -.605522 -.434708
|
|
54 H 3 Y .677564 .233158 .733135 .000000 .000000
|
|
55 H 3 Z -.164961 .564375 1.000124 .000000 .000000
|
|
56 H 3 X .000000 .000000 .000000 -.005399 .016296
|
|
57 H 3 Y .209434 .272015 .241839 .000000 .000000
|
|
58 H 3 Z .148306 .182689 .131097 .000000 .000000
|
|
59 H 3 XX .108944 -.013299 .224926 .000000 .000000
|
|
60 H 3 YY -.457567 .269360 .135750 .000000 .000000
|
|
61 H 3 ZZ .348623 -.256061 -.360676 .000000 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .465869 .433241
|
|
63 H 3 XZ .000000 .000000 .000000 .434507 .284559
|
|
64 H 3 YZ .148117 -.221546 -.252878 .000000 .000000
|
|
|
|
51 52 53 54 55
|
|
6.5541 6.6166 6.6908 6.6952 7.0134
|
|
B1 B2 A1 A2 A1
|
|
1 O 1 S .000000 .000000 .100339 .000000 -.514502
|
|
2 O 1 S .000000 .000000 -.294236 .000000 -.131455
|
|
3 O 1 S .000000 .000000 .368820 .000000 2.590738
|
|
4 O 1 X -.286953 .000000 .000000 .000000 .000000
|
|
5 O 1 Y .000000 .032841 .000000 .000000 .000000
|
|
6 O 1 Z .000000 .000000 -.524260 .000000 -.353187
|
|
7 O 1 X .335812 .000000 .000000 .000000 .000000
|
|
8 O 1 Y .000000 -.167365 .000000 .000000 .000000
|
|
9 O 1 Z .000000 .000000 .534601 .000000 .537173
|
|
10 O 1 X .775495 .000000 .000000 .000000 .000000
|
|
11 O 1 Y .000000 .920547 .000000 .000000 .000000
|
|
12 O 1 Z .000000 .000000 .926206 .000000 .404632
|
|
13 O 1 XX .000000 .000000 -.684610 .000000 -.833658
|
|
14 O 1 YY .000000 .000000 -.611197 .000000 1.592625
|
|
15 O 1 ZZ .000000 .000000 1.295807 .000000 -.758966
|
|
16 O 1 XY .000000 .000000 .000000 1.367004 .000000
|
|
17 O 1 XZ 1.116220 .000000 .000000 .000000 .000000
|
|
18 O 1 YZ .000000 .719735 .000000 .000000 .000000
|
|
19 O 1 XX .000000 .000000 .877346 .000000 .684261
|
|
20 O 1 YY .000000 .000000 .191023 .000000 -1.007664
|
|
21 O 1 ZZ .000000 .000000 -1.068369 .000000 .323404
|
|
22 O 1 XY .000000 .000000 .000000 -.889783 .000000
|
|
23 O 1 XZ -1.059326 .000000 .000000 .000000 .000000
|
|
24 O 1 YZ .000000 .534722 .000000 .000000 .000000
|
|
25 O 1 XXX -.647814 .000000 .000000 .000000 .000000
|
|
26 O 1 YYY .000000 -.874440 .000000 .000000 .000000
|
|
27 O 1 ZZZ .000000 .000000 .421309 .000000 -.580550
|
|
28 O 1 XXY .000000 -.158716 .000000 .000000 .000000
|
|
29 O 1 XXZ .000000 .000000 -.434480 .000000 -.112472
|
|
30 O 1 YYX .479865 .000000 .000000 .000000 .000000
|
|
31 O 1 YYZ .000000 .000000 -.130765 .000000 .891361
|
|
32 O 1 ZZX .389269 .000000 .000000 .000000 .000000
|
|
33 O 1 ZZY .000000 1.331900 .000000 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .000000 .981409 .000000
|
|
35 H 2 S .000000 .869332 -.324725 .000000 -.894304
|
|
36 H 2 S .000000 .371837 -.076294 .000000 -.598619
|
|
37 H 2 S .000000 .004717 .022478 .000000 .031182
|
|
38 H 2 X -.500144 .000000 .000000 .649341 .000000
|
|
39 H 2 Y .000000 .950218 -.357945 .000000 .028029
|
|
40 H 2 Z .000000 -.109758 -.380212 .000000 .608886
|
|
41 H 2 X -.117885 .000000 .000000 .102528 .000000
|
|
42 H 2 Y .000000 .229569 -.002106 .000000 -.134265
|
|
43 H 2 Z .000000 .036601 -.103906 .000000 .133557
|
|
44 H 2 XX .000000 -.141943 .027837 .000000 -.054590
|
|
45 H 2 YY .000000 .604801 -.250167 .000000 .343555
|
|
46 H 2 ZZ .000000 -.462858 .222330 .000000 -.288965
|
|
47 H 2 XY -.363900 .000000 .000000 .385441 .000000
|
|
48 H 2 XZ .149945 .000000 .000000 -.376458 .000000
|
|
49 H 2 YZ .000000 -.121679 -.249640 .000000 -.046243
|
|
50 H 3 S .000000 -.869332 -.324725 .000000 -.894304
|
|
51 H 3 S .000000 -.371837 -.076294 .000000 -.598619
|
|
52 H 3 S .000000 -.004717 .022478 .000000 .031182
|
|
53 H 3 X -.500144 .000000 .000000 -.649341 .000000
|
|
54 H 3 Y .000000 .950218 .357945 .000000 -.028029
|
|
55 H 3 Z .000000 .109758 -.380212 .000000 .608886
|
|
56 H 3 X -.117885 .000000 .000000 -.102528 .000000
|
|
57 H 3 Y .000000 .229569 .002106 .000000 .134265
|
|
58 H 3 Z .000000 -.036601 -.103906 .000000 .133557
|
|
59 H 3 XX .000000 .141943 .027837 .000000 -.054590
|
|
60 H 3 YY .000000 -.604801 -.250167 .000000 .343555
|
|
61 H 3 ZZ .000000 .462858 .222330 .000000 -.288965
|
|
62 H 3 XY .363900 .000000 .000000 .385441 .000000
|
|
63 H 3 XZ .149945 .000000 .000000 .376458 .000000
|
|
64 H 3 YZ .000000 -.121679 .249640 .000000 .046243
|
|
|
|
56 57
|
|
7.3204 9.7458
|
|
B2 A1
|
|
1 O 1 S .000000 7.644399
|
|
2 O 1 S .000000 -2.474229
|
|
3 O 1 S .000000 -5.377276
|
|
4 O 1 X .000000 .000000
|
|
5 O 1 Y -.823495 .000000
|
|
6 O 1 Z .000000 .095148
|
|
7 O 1 X .000000 .000000
|
|
8 O 1 Y 1.500359 .000000
|
|
9 O 1 Z .000000 -.808112
|
|
10 O 1 X .000000 .000000
|
|
11 O 1 Y 1.476274 .000000
|
|
12 O 1 Z .000000 1.226352
|
|
13 O 1 XX .000000 -.298492
|
|
14 O 1 YY .000000 .405065
|
|
15 O 1 ZZ .000000 -.106573
|
|
16 O 1 XY .000000 .000000
|
|
17 O 1 XZ .000000 .000000
|
|
18 O 1 YZ 1.792969 .000000
|
|
19 O 1 XX .000000 -.241336
|
|
20 O 1 YY .000000 .159893
|
|
21 O 1 ZZ .000000 .081443
|
|
22 O 1 XY .000000 .000000
|
|
23 O 1 XZ .000000 .000000
|
|
24 O 1 YZ -1.145000 .000000
|
|
25 O 1 XXX .000000 .000000
|
|
26 O 1 YYY -.245622 .000000
|
|
27 O 1 ZZZ .000000 -.191116
|
|
28 O 1 XXY -.370116 .000000
|
|
29 O 1 XXZ .000000 -.178985
|
|
30 O 1 YYX .000000 .000000
|
|
31 O 1 YYZ .000000 .435394
|
|
32 O 1 ZZX .000000 .000000
|
|
33 O 1 ZZY .699652 .000000
|
|
34 O 1 XYZ .000000 .000000
|
|
35 H 2 S 1.241634 -.891923
|
|
36 H 2 S 1.120684 .659742
|
|
37 H 2 S .032671 -.027810
|
|
38 H 2 X .000000 .000000
|
|
39 H 2 Y .517690 -.790916
|
|
40 H 2 Z -.166593 .697799
|
|
41 H 2 X .000000 .000000
|
|
42 H 2 Y .208621 .284054
|
|
43 H 2 Z -.316534 -.117223
|
|
44 H 2 XX .141241 .269976
|
|
45 H 2 YY .048549 -.188125
|
|
46 H 2 ZZ -.189790 -.081851
|
|
47 H 2 XY .000000 .000000
|
|
48 H 2 XZ .000000 .000000
|
|
49 H 2 YZ .133892 .439463
|
|
50 H 3 S -1.241634 -.891923
|
|
51 H 3 S -1.120684 .659742
|
|
52 H 3 S -.032671 -.027810
|
|
53 H 3 X .000000 .000000
|
|
54 H 3 Y .517690 .790916
|
|
55 H 3 Z .166593 .697799
|
|
56 H 3 X .000000 .000000
|
|
57 H 3 Y .208621 -.284054
|
|
58 H 3 Z .316534 -.117223
|
|
59 H 3 XX -.141241 .269976
|
|
60 H 3 YY -.048549 -.188125
|
|
61 H 3 ZZ .189790 -.081851
|
|
62 H 3 XY .000000 .000000
|
|
63 H 3 XZ .000000 .000000
|
|
64 H 3 YZ .133892 -.439463
|
|
...... END OF ROHF CALCULATION ......
|
|
STEP CPU TIME = 45.38 TOTAL CPU TIME = 46.1 ( .8 MIN)
|
|
TOTAL WALL CLOCK TIME= 46.0 SECONDS, CPU UTILIZATION IS 100.26%
|
|
|
|
---------------------------------------------------------------------
|
|
PROPERTIES FOR THE BLYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX
|
|
---------------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -41.4836420990
|
|
TWO ELECTRON ENERGY = 17.2543556006
|
|
NUCLEAR REPULSION ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL ENERGY = -17.2485232517
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 17.2543556006
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -55.0403288877
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -30.8052100405
|
|
TOTAL KINETIC ENERGY = 13.5566867887
|
|
VIRIAL RATIO (V/T) = 2.2723258655
|
|
|
|
---------------------------------------
|
|
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 1.378610 1.151371 1.706843 1.847273
|
|
2 .310695 .424314 .146579 .076363
|
|
3 .310695 .424314 .146579 .076363
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .78 2.26 .00 .00 .00 .00 .00 3.04
|
|
2 H .38 .09 .01 .00 .00 .00 .00 .48
|
|
3 H .38 .09 .01 .00 .00 .00 .00 .48
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .78 2.26 .00 .00 .00 .00 .00 3.04
|
|
2 H .38 .09 .01 .00 .00 .00 .00 .48
|
|
3 H .38 .09 .01 .00 .00 .00 .00 .48
|
|
|
|
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 1.80355 .29930
|
|
2 O 1 S -.00665 .16791
|
|
3 O 1 S -.23257 .19250
|
|
4 O 1 X 1.93819 .89117
|
|
5 O 1 Y 1.49534 .62690
|
|
6 O 1 Z 1.68533 .75098
|
|
7 O 1 X -.01482 .16973
|
|
8 O 1 Y -.18792 .14101
|
|
9 O 1 Z -.05706 .17169
|
|
10 O 1 X -.07803 .30574
|
|
11 O 1 Y -.15880 .26496
|
|
12 O 1 Z -.11004 .29529
|
|
13 O 1 XX .00168 .10227
|
|
14 O 1 YY .00008 .11781
|
|
15 O 1 ZZ .00000 .11066
|
|
16 O 1 XY .00160 .00000
|
|
17 O 1 XZ .00088 .00028
|
|
18 O 1 YZ .00000 .03108
|
|
19 O 1 XX .00029 .11618
|
|
20 O 1 YY .00029 .11418
|
|
21 O 1 ZZ .00000 .11291
|
|
22 O 1 XY .00024 .00000
|
|
23 O 1 XZ .00162 .00011
|
|
24 O 1 YZ .00000 .00100
|
|
25 O 1 XXX .00008 .18324
|
|
26 O 1 YYY .00049 .14228
|
|
27 O 1 ZZZ .00001 .15390
|
|
28 O 1 XXY .00006 .04946
|
|
29 O 1 XXZ .00005 .06653
|
|
30 O 1 YYX .00000 .08695
|
|
31 O 1 YYZ .00020 .10561
|
|
32 O 1 ZZX .00000 .08733
|
|
33 O 1 ZZY .00000 .08756
|
|
34 O 1 XYZ .00000 .00000
|
|
35 H 2 S .55239 .27549
|
|
36 H 2 S .21404 .11748
|
|
37 H 2 S -.00096 .01622
|
|
38 H 2 X .01775 .02821
|
|
39 H 2 Y .02843 .03426
|
|
40 H 2 Z .02501 .03723
|
|
41 H 2 X .05402 .08481
|
|
42 H 2 Y .00424 .06747
|
|
43 H 2 Z .04870 .08887
|
|
44 H 2 XX .00246 .04606
|
|
45 H 2 YY .00248 .10146
|
|
46 H 2 ZZ .00315 .08341
|
|
47 H 2 XY .00144 .01592
|
|
48 H 2 XZ .00480 .00877
|
|
49 H 2 YZ .00000 .02106
|
|
50 H 3 S .55239 .27549
|
|
51 H 3 S .21404 .11748
|
|
52 H 3 S -.00096 .01622
|
|
53 H 3 X .01775 .02821
|
|
54 H 3 Y .02843 .03426
|
|
55 H 3 Z .02501 .03723
|
|
56 H 3 X .05402 .08481
|
|
57 H 3 Y .00424 .06747
|
|
58 H 3 Z .04870 .08887
|
|
59 H 3 XX .00246 .04606
|
|
60 H 3 YY .00248 .10146
|
|
61 H 3 ZZ .00315 .08341
|
|
62 H 3 XY .00144 .01592
|
|
63 H 3 XZ .00480 .00877
|
|
64 H 3 YZ .00000 .02106
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3
|
|
|
|
1 5.1269672
|
|
2 .4785652 .5413630
|
|
3 .4785652 -.0619770 .5413630
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 O 6.084098 -.084098 5.946536 .053464
|
|
2 H .957951 .042049 1.026732 -.026732
|
|
3 H .957951 .042049 1.026732 -.026732
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O 1.56 4.51 .01 .00 .00 .00 .00 6.08
|
|
2 H .77 .18 .01 .00 .00 .00 .00 .96
|
|
3 H .77 .18 .01 .00 .00 .00 .00 .96
|
|
|
|
-------------------------------
|
|
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 1.226 1 3 .958 1.226
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 O 2.452 2.452 .000
|
|
2 H 1.249 1.249 .000
|
|
3 H 1.249 1.249 .000
|
|
|
|
-----------------------------------------
|
|
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
|
|
-----------------------------------------
|
|
SPIN DENS ALPHA DENS BETA DENS
|
|
1 O 6.0 .0000000 .07989 .07989
|
|
2 H 1.0 .0000000 .18681 .18681
|
|
3 H 1.0 .0000000 .18681 .18681
|
|
|
|
---------------------
|
|
ELECTROSTATIC MOMENTS
|
|
---------------------
|
|
|
|
POINT 1 X Y Z (BOHR) CHARGE
|
|
.000000 .000000 .123987 .00 (A.U.)
|
|
DX DY DZ /D/ (DEBYE)
|
|
.000000 .000000 1.800306 1.800306
|
|
...... END OF PROPERTY EVALUATION ......
|
|
STEP CPU TIME = .21 TOTAL CPU TIME = 46.3 ( .8 MIN)
|
|
TOTAL WALL CLOCK TIME= 47.0 SECONDS, CPU UTILIZATION IS 98.57%
|
|
580000 WORDS OF DYNAMIC MEMORY USED
|
|
EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jul 15 23:52:30 2014
|
|
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
|
|
|
|
----------------------------------------
|
|
CPU timing information for all processes
|
|
========================================
|
|
0: 46.397 + 0.00 = 46.397
|
|
1: 46.397 + 0.00 = 46.397
|
|
----------------------------------------
|