mirror of https://github.com/QMCPACK/qmcpack.git
1468 lines
85 KiB
Plaintext
Executable File
1468 lines
85 KiB
Plaintext
Executable File
******************************************************
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* GAMESS VERSION = 1 MAY 2012 (R2) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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****************** IBM (AIX) VERSION *****************
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SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
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AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
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CONTRIBUTIONS TO THE CODE:
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IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
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ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
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BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
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ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
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MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
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NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
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SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
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JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
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TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
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ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
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IOWA STATE UNIVERSITY:
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JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
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UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
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TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
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KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
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UNIVERSITY OF AARHUS: FRANK JENSEN
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UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
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NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
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UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
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UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
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UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
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UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
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MIE UNIVERSITY: HIROAKI UMEDA
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MICHIGAN STATE UNIVERSITY:
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KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH:
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ROBERTO PEVERATI, KIM BALDRIDGE
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N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
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MARIA BARYSZ
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EXECUTION OF GAMESS BEGUN 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=PBE0 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=PBE0
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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=PBE0 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 = .32 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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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= .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 = .14 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-PBE0 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&HFX
|
|
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 -17.2534550830 -.2933971283 .094861499 .057663757 531281 0
|
|
8 7 -17.2565985301 -.0031434471 .019934989 .005754102 531281 0
|
|
9 8 -17.2566011063 -.0000025762 .009111032 .004425946 531281 0
|
|
10 9 -17.2566378394 -.0000367331 .002008408 .001192321 531281 0
|
|
11 10 -17.2566410317 -.0000031923 .000142893 .000096723 531281 0
|
|
DFT CODE IS SWITCHING BACK TO THE FINE GRID
|
|
* * * INITIATING DIIS PROCEDURE * * *
|
|
12 11 -17.2570906585 -.0004496269 .001994271 .001435841 531281 0
|
|
13 12 -17.2570920001 -.0000013415 .000372738 .000110199 531281 0
|
|
14 13 -17.2570919995 .0000000006 .000208990 .000105075 531281 0
|
|
15 14 -17.2570920223 -.0000000228 .000042887 .000025962 531281 0
|
|
16 15 -17.2570920237 -.0000000014 .000003122 .000001554 531281 0
|
|
17 16 -17.2570920237 .0000000000 .000000214 .000000099 530971 14
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 44.6 SECONDS ( 2.6 SEC/ITER)
|
|
FOCK TIME ON FIRST ITERATION= .8, LAST ITERATION= 5.6
|
|
TIME TO SOLVE SCF EQUATIONS= .7 SECONDS ( .0 SEC/ITER)
|
|
|
|
FINAL RO-PBE0 ENERGY IS -17.2570920237 AFTER 17 ITERATIONS
|
|
DFT EXCHANGE + CORRELATION ENERGY = -3.2582669152
|
|
TOTAL ELECTRON NUMBER = 8.0000002832
|
|
|
|
--------------------
|
|
SPIN SZ = .000
|
|
S-SQUARED = .000
|
|
--------------------
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-1.0326 -.5512 -.4081 -.3341 -.0080
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A1 B2 A1 B1 A1
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2 O 1 S -.009408 .000000 -.003511 .000000 -.010365
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6 O 1 Z .178893 .000000 .834635 .000000 -.201852
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9 O 1 Z -.051809 .000000 -.021545 .000000 .048861
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12 O 1 Z -.030612 .000000 -.029603 .000000 .007642
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43 H 2 Z -.008494 .013652 .033919 .000000 .087355
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64 H 3 YZ .005577 .009097 -.001111 .000000 -.004907
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6 7 8 9 10
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.0402 .1754 .1845 .2483 .2584
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B2 A1 B2 A1 B1
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1 O 1 S .000000 -.258960 .000000 .135703 .000000
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2 O 1 S .000000 -.005237 .000000 .002723 .000000
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3 O 1 S .000000 -.378275 .000000 .616217 .000000
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5 O 1 Y .253559 .000000 -.465882 .000000 .000000
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6 O 1 Z .000000 -.423384 .000000 -.208572 .000000
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11 O 1 Y -.015960 .000000 .027192 .000000 .000000
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12 O 1 Z .000000 -.009654 .000000 .016462 .000000
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13 O 1 XX .000000 .007709 .000000 .001786 .000000
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14 O 1 YY .000000 .009741 .000000 .010891 .000000
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39 H 2 Y -.015988 -.001869 .031802 -.001598 .000000
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40 H 2 Z .011698 -.002662 -.042255 .016752 .000000
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42 H 2 Y .005939 -.202466 .835032 .320593 .000000
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43 H 2 Z .049171 .250517 -.702886 .716885 .000000
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44 H 2 XX .000916 -.000314 -.010505 .004418 .000000
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49 H 2 YZ .002815 .003720 -.011279 .010544 .000000
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52 H 3 S -2.002126 -.577141 -1.383474 .023206 .000000
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53 H 3 X .000000 .000000 .000000 .000000 -.007308
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54 H 3 Y -.015988 .001869 .031802 .001598 .000000
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55 H 3 Z -.011698 -.002662 .042255 .016752 .000000
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57 H 3 Y .005939 .202466 .835032 -.320593 .000000
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58 H 3 Z -.049171 .250517 .702886 .716885 .000000
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63 H 3 XZ .000000 .000000 .000000 .000000 -.004405
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64 H 3 YZ .002815 -.003720 -.011279 -.010544 .000000
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|
|
|
11 12 13 14 15
|
|
.3146 .3503 .3564 .4912 .6202
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A2 A1 B2 B2 A1
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1 O 1 S .000000 .187765 .000000 .000000 -.169410
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2 O 1 S .000000 -.008520 .000000 .000000 .004239
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3 O 1 S .000000 3.543520 .000000 .000000 -.782120
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6 O 1 Z .000000 -.079924 .000000 .000000 -.557257
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8 O 1 Y .000000 .000000 -.589781 3.984780 .000000
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9 O 1 Z .000000 .965050 .000000 .000000 2.095972
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16 17 18 19 20
|
|
.6283 .7169 .8191 1.0482 1.3499
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B1 B2 A1 B2 A1
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60 H 3 YY .000000 .059786 -.051298 -.059414 -.045896
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46 H 2 ZZ .251561 .668793 .738520 .103132 .000000
|
|
47 H 2 XY .000000 .000000 .000000 .000000 -.249649
|
|
48 H 2 XZ .000000 .000000 .000000 .000000 -.178200
|
|
49 H 2 YZ -.912991 .508154 -.479013 -.133790 .000000
|
|
50 H 3 S -1.263292 -.524234 -.386096 -1.350278 .000000
|
|
51 H 3 S -2.583907 -.383436 -.299822 .347763 .000000
|
|
52 H 3 S -.074601 .026357 .006666 .149247 .000000
|
|
53 H 3 X .000000 .000000 .000000 .000000 -.089482
|
|
54 H 3 Y .971813 1.006366 .491109 .512600 .000000
|
|
55 H 3 Z .945271 -.038160 -.640749 .688607 .000000
|
|
56 H 3 X .000000 .000000 .000000 .000000 .032929
|
|
57 H 3 Y .722758 .193266 .119525 -.125463 .000000
|
|
58 H 3 Z .671529 .064108 .023150 -.098575 .000000
|
|
59 H 3 XX .269158 .249756 -.363625 -.287501 .000000
|
|
60 H 3 YY -.017597 -.918549 -.374895 .390633 .000000
|
|
61 H 3 ZZ -.251561 .668793 .738520 -.103132 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .000000 .249649
|
|
63 H 3 XZ .000000 .000000 .000000 .000000 -.178200
|
|
64 H 3 YZ -.912991 -.508154 .479013 -.133790 .000000
|
|
|
|
46 47 48 49 50
|
|
5.7877 6.2418 6.2719 6.2880 6.3658
|
|
A1 A1 B2 B1 A2
|
|
1 O 1 S -.460128 -.745901 .000000 .000000 .000000
|
|
2 O 1 S .153790 .386877 .000000 .000000 .000000
|
|
3 O 1 S 2.426896 3.078176 .000000 .000000 .000000
|
|
4 O 1 X .000000 .000000 .000000 -.563035 .000000
|
|
5 O 1 Y .000000 .000000 -.975982 .000000 .000000
|
|
6 O 1 Z -.826526 -.089295 .000000 .000000 .000000
|
|
7 O 1 X .000000 .000000 .000000 .148751 .000000
|
|
8 O 1 Y .000000 .000000 .608773 .000000 .000000
|
|
9 O 1 Z .568885 .457643 .000000 .000000 .000000
|
|
10 O 1 X .000000 .000000 .000000 1.377305 .000000
|
|
11 O 1 Y .000000 .000000 3.178901 .000000 .000000
|
|
12 O 1 Z 1.889895 .431894 .000000 .000000 .000000
|
|
13 O 1 XX -.283823 -.223767 .000000 .000000 .000000
|
|
14 O 1 YY -.456628 .496692 .000000 .000000 .000000
|
|
15 O 1 ZZ .740450 -.272925 .000000 .000000 .000000
|
|
16 O 1 XY .000000 .000000 .000000 .000000 .296246
|
|
17 O 1 XZ .000000 .000000 .000000 .437766 .000000
|
|
18 O 1 YZ .000000 .000000 1.059881 .000000 .000000
|
|
19 O 1 XX -.312012 -.306339 .000000 .000000 .000000
|
|
20 O 1 YY .023791 .658955 .000000 .000000 .000000
|
|
21 O 1 ZZ .288221 -.352616 .000000 .000000 .000000
|
|
22 O 1 XY .000000 .000000 .000000 .000000 .759974
|
|
23 O 1 XZ .000000 .000000 .000000 .474730 .000000
|
|
24 O 1 YZ .000000 .000000 .238882 .000000 .000000
|
|
25 O 1 XXX .000000 .000000 .000000 -1.018514 .000000
|
|
26 O 1 YYY .000000 .000000 .932094 .000000 .000000
|
|
27 O 1 ZZZ .682313 -.721619 .000000 .000000 .000000
|
|
28 O 1 XXY .000000 .000000 -1.136325 .000000 .000000
|
|
29 O 1 XXZ -1.084405 -.062890 .000000 .000000 .000000
|
|
30 O 1 YYX .000000 .000000 .000000 1.047174 .000000
|
|
31 O 1 YYZ .168986 1.031043 .000000 .000000 .000000
|
|
32 O 1 ZZX .000000 .000000 .000000 .319306 .000000
|
|
33 O 1 ZZY .000000 .000000 -.114211 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .000000 .000000 .935873
|
|
35 H 2 S -.731335 -.787715 1.572665 .000000 .000000
|
|
36 H 2 S -.598296 -.800651 .749196 .000000 .000000
|
|
37 H 2 S .017825 .031041 -.041394 .000000 .000000
|
|
38 H 2 X .000000 .000000 .000000 -.623691 .459514
|
|
39 H 2 Y -.677020 -.235934 .709649 .000000 .000000
|
|
40 H 2 Z -.175657 .570154 -.998824 .000000 .000000
|
|
41 H 2 X .000000 .000000 .000000 -.009342 -.012393
|
|
42 H 2 Y -.206293 -.276009 .233539 .000000 .000000
|
|
43 H 2 Z .145581 .186403 -.131432 .000000 .000000
|
|
44 H 2 XX .108604 -.013752 -.218405 .000000 .000000
|
|
45 H 2 YY -.460150 .269047 -.152735 .000000 .000000
|
|
46 H 2 ZZ .351546 -.255294 .371140 .000000 .000000
|
|
47 H 2 XY .000000 .000000 .000000 -.477926 .445201
|
|
48 H 2 XZ .000000 .000000 .000000 .436504 -.297698
|
|
49 H 2 YZ -.153689 .218191 -.249452 .000000 .000000
|
|
50 H 3 S -.731335 -.787715 -1.572665 .000000 .000000
|
|
51 H 3 S -.598296 -.800651 -.749196 .000000 .000000
|
|
52 H 3 S .017825 .031041 .041394 .000000 .000000
|
|
53 H 3 X .000000 .000000 .000000 -.623691 -.459514
|
|
54 H 3 Y .677020 .235934 .709649 .000000 .000000
|
|
55 H 3 Z -.175657 .570154 .998824 .000000 .000000
|
|
56 H 3 X .000000 .000000 .000000 -.009342 .012393
|
|
57 H 3 Y .206293 .276009 .233539 .000000 .000000
|
|
58 H 3 Z .145581 .186403 .131432 .000000 .000000
|
|
59 H 3 XX .108604 -.013752 .218405 .000000 .000000
|
|
60 H 3 YY -.460150 .269047 .152735 .000000 .000000
|
|
61 H 3 ZZ .351546 -.255294 -.371140 .000000 .000000
|
|
62 H 3 XY .000000 .000000 .000000 .477926 .445201
|
|
63 H 3 XZ .000000 .000000 .000000 .436504 .297698
|
|
64 H 3 YZ .153689 -.218191 -.249452 .000000 .000000
|
|
|
|
51 52 53 54 55
|
|
6.7077 6.7533 6.8387 6.8471 7.1630
|
|
B1 B2 A2 A1 A1
|
|
1 O 1 S .000000 .000000 .000000 .119900 -.489629
|
|
2 O 1 S .000000 .000000 .000000 -.293671 -.140907
|
|
3 O 1 S .000000 .000000 .000000 .325147 2.544054
|
|
4 O 1 X -.264455 .000000 .000000 .000000 .000000
|
|
5 O 1 Y .000000 -.010611 .000000 .000000 .000000
|
|
6 O 1 Z .000000 .000000 .000000 -.509284 -.362753
|
|
7 O 1 X .327621 .000000 .000000 .000000 .000000
|
|
8 O 1 Y .000000 -.126788 .000000 .000000 .000000
|
|
9 O 1 Z .000000 .000000 .000000 .519943 .535955
|
|
10 O 1 X .716731 .000000 .000000 .000000 .000000
|
|
11 O 1 Y .000000 1.042102 .000000 .000000 .000000
|
|
12 O 1 Z .000000 .000000 .000000 .901978 .421299
|
|
13 O 1 XX .000000 .000000 .000000 -.671097 -.837655
|
|
14 O 1 YY .000000 .000000 .000000 -.615978 1.571742
|
|
15 O 1 ZZ .000000 .000000 .000000 1.287076 -.734087
|
|
16 O 1 XY .000000 .000000 1.349494 .000000 .000000
|
|
17 O 1 XZ 1.092983 .000000 .000000 .000000 .000000
|
|
18 O 1 YZ .000000 .779156 .000000 .000000 .000000
|
|
19 O 1 XX .000000 .000000 .000000 .870469 .698013
|
|
20 O 1 YY .000000 .000000 .000000 .207421 -1.014054
|
|
21 O 1 ZZ .000000 .000000 .000000 -1.077890 .316041
|
|
22 O 1 XY .000000 .000000 -.921271 .000000 .000000
|
|
23 O 1 XZ -1.080114 .000000 .000000 .000000 .000000
|
|
24 O 1 YZ .000000 .526092 .000000 .000000 .000000
|
|
25 O 1 XXX -.605659 .000000 .000000 .000000 .000000
|
|
26 O 1 YYY .000000 -.852297 .000000 .000000 .000000
|
|
27 O 1 ZZZ .000000 .000000 .000000 .415161 -.565472
|
|
28 O 1 XXY .000000 -.194287 .000000 .000000 .000000
|
|
29 O 1 XXZ .000000 .000000 .000000 -.422454 -.118330
|
|
30 O 1 YYX .440162 .000000 .000000 .000000 .000000
|
|
31 O 1 YYZ .000000 .000000 .000000 -.134543 .876990
|
|
32 O 1 ZZX .372414 .000000 .000000 .000000 .000000
|
|
33 O 1 ZZY .000000 1.337763 .000000 .000000 .000000
|
|
34 O 1 XYZ .000000 .000000 .944126 .000000 .000000
|
|
35 H 2 S .000000 .938466 .000000 -.312303 -.889696
|
|
36 H 2 S .000000 .403277 .000000 -.067770 -.587130
|
|
37 H 2 S .000000 .003625 .000000 .021852 .030727
|
|
38 H 2 X -.472251 .000000 .628426 .000000 .000000
|
|
39 H 2 Y .000000 .977686 .000000 -.352056 .022626
|
|
40 H 2 Z .000000 -.142973 .000000 -.377020 .595043
|
|
41 H 2 X -.116431 .000000 .102037 .000000 .000000
|
|
42 H 2 Y .000000 .235910 .000000 -.000366 -.130944
|
|
43 H 2 Z .000000 .027864 .000000 -.104355 .129926
|
|
44 H 2 XX .000000 -.144346 .000000 .028193 -.053053
|
|
45 H 2 YY .000000 .596665 .000000 -.246190 .333214
|
|
46 H 2 ZZ .000000 -.452319 .000000 .217998 -.280162
|
|
47 H 2 XY -.341288 .000000 .365837 .000000 .000000
|
|
48 H 2 XZ .132402 .000000 -.362126 .000000 .000000
|
|
49 H 2 YZ .000000 -.127728 .000000 -.242618 -.050412
|
|
50 H 3 S .000000 -.938466 .000000 -.312303 -.889696
|
|
51 H 3 S .000000 -.403277 .000000 -.067770 -.587130
|
|
52 H 3 S .000000 -.003625 .000000 .021852 .030727
|
|
53 H 3 X -.472251 .000000 -.628426 .000000 .000000
|
|
54 H 3 Y .000000 .977686 .000000 .352056 -.022626
|
|
55 H 3 Z .000000 .142973 .000000 -.377020 .595043
|
|
56 H 3 X -.116431 .000000 -.102037 .000000 .000000
|
|
57 H 3 Y .000000 .235910 .000000 .000366 .130944
|
|
58 H 3 Z .000000 -.027864 .000000 -.104355 .129926
|
|
59 H 3 XX .000000 .144346 .000000 .028193 -.053053
|
|
60 H 3 YY .000000 -.596665 .000000 -.246190 .333214
|
|
61 H 3 ZZ .000000 .452319 .000000 .217998 -.280162
|
|
62 H 3 XY .341288 .000000 .365837 .000000 .000000
|
|
63 H 3 XZ .132402 .000000 .362126 .000000 .000000
|
|
64 H 3 YZ .000000 -.127728 .000000 .242618 .050412
|
|
|
|
56 57
|
|
7.4757 9.8921
|
|
B2 A1
|
|
1 O 1 S .000000 7.630666
|
|
2 O 1 S .000000 -2.474381
|
|
3 O 1 S .000000 -5.348899
|
|
4 O 1 X .000000 .000000
|
|
5 O 1 Y -.823216 .000000
|
|
6 O 1 Z .000000 .095975
|
|
7 O 1 X .000000 .000000
|
|
8 O 1 Y 1.491191 .000000
|
|
9 O 1 Z .000000 -.802133
|
|
10 O 1 X .000000 .000000
|
|
11 O 1 Y 1.459885 .000000
|
|
12 O 1 Z .000000 1.226251
|
|
13 O 1 XX .000000 -.298642
|
|
14 O 1 YY .000000 .404817
|
|
15 O 1 ZZ .000000 -.106175
|
|
16 O 1 XY .000000 .000000
|
|
17 O 1 XZ .000000 .000000
|
|
18 O 1 YZ 1.776206 .000000
|
|
19 O 1 XX .000000 -.244532
|
|
20 O 1 YY .000000 .162498
|
|
21 O 1 ZZ .000000 .082034
|
|
22 O 1 XY .000000 .000000
|
|
23 O 1 XZ .000000 .000000
|
|
24 O 1 YZ -1.153022 .000000
|
|
25 O 1 XXX .000000 .000000
|
|
26 O 1 YYY -.235469 .000000
|
|
27 O 1 ZZZ .000000 -.191873
|
|
28 O 1 XXY -.365644 .000000
|
|
29 O 1 XXZ .000000 -.179746
|
|
30 O 1 YYX .000000 .000000
|
|
31 O 1 YYZ .000000 .437171
|
|
32 O 1 ZZX .000000 .000000
|
|
33 O 1 ZZY .681559 .000000
|
|
34 O 1 XYZ .000000 .000000
|
|
35 H 2 S 1.224947 -.895743
|
|
36 H 2 S 1.105114 .653376
|
|
37 H 2 S .032399 -.027657
|
|
38 H 2 X .000000 .000000
|
|
39 H 2 Y .502738 -.791240
|
|
40 H 2 Z -.163510 .697718
|
|
41 H 2 X .000000 .000000
|
|
42 H 2 Y .203900 .281317
|
|
43 H 2 Z -.314247 -.115866
|
|
44 H 2 XX .142077 .269046
|
|
45 H 2 YY .041144 -.187477
|
|
46 H 2 ZZ -.183220 -.081569
|
|
47 H 2 XY .000000 .000000
|
|
48 H 2 XZ .000000 .000000
|
|
49 H 2 YZ .134196 .438285
|
|
50 H 3 S -1.224947 -.895743
|
|
51 H 3 S -1.105114 .653376
|
|
52 H 3 S -.032399 -.027657
|
|
53 H 3 X .000000 .000000
|
|
54 H 3 Y .502738 .791240
|
|
55 H 3 Z .163510 .697718
|
|
56 H 3 X .000000 .000000
|
|
57 H 3 Y .203900 -.281317
|
|
58 H 3 Z .314247 -.115866
|
|
59 H 3 XX -.142077 .269046
|
|
60 H 3 YY -.041144 -.187477
|
|
61 H 3 ZZ .183220 -.081569
|
|
62 H 3 XY .000000 .000000
|
|
63 H 3 XZ .000000 .000000
|
|
64 H 3 YZ .134196 -.438285
|
|
...... END OF ROHF CALCULATION ......
|
|
STEP CPU TIME = 45.89 TOTAL CPU TIME = 46.6 ( .8 MIN)
|
|
TOTAL WALL CLOCK TIME= 47.0 SECONDS, CPU UTILIZATION IS 99.21%
|
|
|
|
---------------------------------------------------------------------
|
|
PROPERTIES FOR THE PBE0 DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX
|
|
---------------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -41.5334798864
|
|
TWO ELECTRON ENERGY = 17.2956246161
|
|
NUCLEAR REPULSION ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL ENERGY = -17.2570920237
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 17.2956246161
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -54.9922526671
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.9807632466
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -30.7158648044
|
|
TOTAL KINETIC ENERGY = 13.4587727807
|
|
VIRIAL RATIO (V/T) = 2.2822188401
|
|
|
|
---------------------------------------
|
|
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 1.438032 1.185264 1.715232 1.861116
|
|
2 .280984 .407368 .142384 .069442
|
|
3 .280984 .407368 .142384 .069442
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .80 2.29 .01 .00 .00 .00 .00 3.10
|
|
2 H .37 .08 .01 .00 .00 .00 .00 .45
|
|
3 H .37 .08 .01 .00 .00 .00 .00 .45
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O .80 2.29 .01 .00 .00 .00 .00 3.10
|
|
2 H .37 .08 .01 .00 .00 .00 .00 .45
|
|
3 H .37 .08 .01 .00 .00 .00 .00 .45
|
|
|
|
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 1.79685 .29988
|
|
2 O 1 S -.01148 .16697
|
|
3 O 1 S -.17550 .19366
|
|
4 O 1 X 1.89798 .87906
|
|
5 O 1 Y 1.47280 .62247
|
|
6 O 1 Z 1.65896 .74529
|
|
7 O 1 X -.00487 .17043
|
|
8 O 1 Y -.18175 .13994
|
|
9 O 1 Z -.05214 .16980
|
|
10 O 1 X -.03406 .31488
|
|
11 O 1 Y -.11213 .27098
|
|
12 O 1 Z -.06708 .30312
|
|
13 O 1 XX .00187 .10428
|
|
14 O 1 YY .00059 .11884
|
|
15 O 1 ZZ .00000 .11201
|
|
16 O 1 XY .00172 .00000
|
|
17 O 1 XZ .00437 .00027
|
|
18 O 1 YZ .00000 .03135
|
|
19 O 1 XX .00029 .11617
|
|
20 O 1 YY .00030 .11423
|
|
21 O 1 ZZ .00000 .11288
|
|
22 O 1 XY .00024 .00000
|
|
23 O 1 XZ .00165 .00012
|
|
24 O 1 YZ .00000 .00107
|
|
25 O 1 XXX .00009 .18753
|
|
26 O 1 YYY .00055 .14560
|
|
27 O 1 ZZZ .00001 .15824
|
|
28 O 1 XXY .00005 .05101
|
|
29 O 1 XXZ .00007 .06847
|
|
30 O 1 YYX .00000 .08873
|
|
31 O 1 YYZ .00026 .10728
|
|
32 O 1 ZZX .00000 .08915
|
|
33 O 1 ZZY .00000 .08878
|
|
34 O 1 XYZ .00000 .00000
|
|
35 H 2 S .53603 .27319
|
|
36 H 2 S .19636 .11466
|
|
37 H 2 S -.00135 .01568
|
|
38 H 2 X .01838 .02884
|
|
39 H 2 Y .02791 .03539
|
|
40 H 2 Z .02472 .03784
|
|
41 H 2 X .04635 .08037
|
|
42 H 2 Y -.00191 .06537
|
|
43 H 2 Z .03961 .08377
|
|
44 H 2 XX .00251 .04691
|
|
45 H 2 YY .00234 .10126
|
|
46 H 2 ZZ .00324 .08390
|
|
47 H 2 XY .00147 .01656
|
|
48 H 2 XZ .00451 .00915
|
|
49 H 2 YZ .00000 .02088
|
|
50 H 3 S .53603 .27319
|
|
51 H 3 S .19636 .11466
|
|
52 H 3 S -.00135 .01568
|
|
53 H 3 X .01838 .02884
|
|
54 H 3 Y .02791 .03539
|
|
55 H 3 Z .02472 .03784
|
|
56 H 3 X .04635 .08037
|
|
57 H 3 Y -.00191 .06537
|
|
58 H 3 Z .03961 .08377
|
|
59 H 3 XX .00251 .04691
|
|
60 H 3 YY .00234 .10126
|
|
61 H 3 ZZ .00324 .08390
|
|
62 H 3 XY .00147 .01656
|
|
63 H 3 XZ .00451 .00915
|
|
64 H 3 YZ .00000 .02088
|
|
|
|
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
|
|
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
|
|
|
|
1 2 3
|
|
|
|
1 5.2768059
|
|
2 .4614189 .5039310
|
|
3 .4614189 -.0651717 .5039310
|
|
|
|
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
|
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
|
1 O 6.199644 -.199644 5.972484 .027516
|
|
2 H .900178 .099822 1.013758 -.013758
|
|
3 H .900178 .099822 1.013758 -.013758
|
|
|
|
MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
|
1 O 1.61 4.58 .01 .00 .00 .00 .00 6.20
|
|
2 H .73 .16 .01 .00 .00 .00 .00 .90
|
|
3 H .73 .16 .01 .00 .00 .00 .00 .90
|
|
|
|
-------------------------------
|
|
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 1.176 1 3 .958 1.176
|
|
|
|
TOTAL BONDED FREE
|
|
ATOM VALENCE VALENCE VALENCE
|
|
1 O 2.353 2.353 .000
|
|
2 H 1.189 1.189 .000
|
|
3 H 1.189 1.189 .000
|
|
|
|
-----------------------------------------
|
|
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
|
|
-----------------------------------------
|
|
SPIN DENS ALPHA DENS BETA DENS
|
|
1 O 6.0 .0000000 .07898 .07898
|
|
2 H 1.0 .0000000 .18311 .18311
|
|
3 H 1.0 .0000000 .18311 .18311
|
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---------------------
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ELECTROSTATIC MOMENTS
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---------------------
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POINT 1 X Y Z (BOHR) CHARGE
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.000000 .000000 .123987 .00 (A.U.)
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DX DY DZ /D/ (DEBYE)
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.000000 .000000 1.889095 1.889095
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...... END OF PROPERTY EVALUATION ......
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STEP CPU TIME = .22 TOTAL CPU TIME = 46.8 ( .8 MIN)
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TOTAL WALL CLOCK TIME= 47.0 SECONDS, CPU UTILIZATION IS 99.68%
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580000 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jul 15 23:52:30 2014
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DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
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----------------------------------------
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CPU timing information for all processes
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========================================
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0: 46.916 + 0.00 = 46.916
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1: 46.916 + 0.00 = 46.916
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----------------------------------------
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