mirror of https://github.com/QMCPACK/qmcpack.git
5720 lines
376 KiB
Plaintext
5720 lines
376 KiB
Plaintext
******************************************************
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* GAMESS VERSION = 1 MAY 2013 (R1) *
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* FROM IOWA STATE UNIVERSITY *
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* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
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* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
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* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
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* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
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* J.COMPUT.CHEM. 14, 1347-1363(1993) *
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**************** 64 BIT INTEL 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,
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WEI LI, PIOTR PIECUCH
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UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
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FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
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OLIVIER QUINET, BENOIT CHAMPAGNE
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UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
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INSTITUTE FOR MOLECULAR SCIENCE:
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KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
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UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
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KYUSHU UNIVERSITY:
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HARUYUKI NAKANO,
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FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
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HIROTOSHI MORI AND EISAKU MIYOSHI
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PENNSYLVANIA STATE UNIVERSITY:
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TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
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SHARON HAMMES-SCHIFFER
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WASEDA UNIVERSITY:
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MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
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TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
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NANJING UNIVERSITY: SHUHUA LI
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UNIVERSITY OF NEBRASKA:
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PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
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UNIVERSITY OF ZURICH:
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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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PARALLEL VERSION RUNNING ON 8 PROCESSORS IN 1 NODES.
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EXECUTION OF GAMESS BEGUN Mon Jul 13 17:38:06 2015
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ECHO OF THE FIRST FEW INPUT CARDS -
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INPUT CARD> $contrl exetyp=run ispher=1 maxit=200 runtyp=energy scftyp=rohf $end
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INPUT CARD> $system memory=150000000 $end
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INPUT CARD> $scf dirscf=.true. $end
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INPUT CARD> $guess guess=hcore $end
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INPUT CARD> $DATA
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INPUT CARD>Li..cc-pV5Z..MCSCF
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INPUT CARD>C1
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INPUT CARD>Li 3.0 0.0000 0.0000 0.0000
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INPUT CARD>S 10
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INPUT CARD> 1 29493.0000000 0.0000180
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INPUT CARD> 2 4417.1010000 0.0001410
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INPUT CARD> 3 1005.2230000 0.0007390
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INPUT CARD> 4 284.7009000 0.0031070
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INPUT CARD> 5 92.8654300 0.0111350
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INPUT CARD> 6 33.5117900 0.0346700
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INPUT CARD> 7 13.0418000 0.0921710
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INPUT CARD> 8 5.3575360 0.1995760
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INPUT CARD> 9 2.2793380 0.3288360
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INPUT CARD> 10 0.9939900 0.3459750
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INPUT CARD>S 10
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INPUT CARD> 1 29493.0000000 -0.0000030
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INPUT CARD> 2 4417.1010000 -0.0000220
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INPUT CARD> 3 1005.2230000 -0.0001150
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INPUT CARD> 4 284.7009000 -0.0004870
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INPUT CARD> 5 92.8654300 -0.0017460
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INPUT CARD> 6 33.5117900 -0.0055200
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INPUT CARD> 7 13.0418000 -0.0149280
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INPUT CARD> 8 5.3575360 -0.0342060
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INPUT CARD> 9 2.2793380 -0.0621550
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INPUT CARD> 10 0.9939900 -0.0959020
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INPUT CARD>S 1
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INPUT CARD> 1 0.4334710 1.0000000
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INPUT CARD>S 1
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INPUT CARD> 1 0.0955660 1.0000000
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INPUT CARD>S 1
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INPUT CARD> 1 0.0446570 1.0000000
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INPUT CARD>S 1
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INPUT CARD> 1 0.0206330 1.0000000
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INPUT CARD>P 3
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INPUT CARD> 1 11.2500000 0.0013120
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INPUT CARD> 2 2.5000000 0.0099180
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INPUT CARD> 3 0.6500000 0.0375420
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INPUT CARD>P 1
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INPUT CARD> 1 0.2500000 1.0000000
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INPUT CARD>P 1
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INPUT CARD> 1 0.1000000 1.0000000
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INPUT CARD>P 1
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INPUT CARD> 1 0.0390000 1.0000000
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INPUT CARD>P 1
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INPUT CARD> 1 0.0170000 1.0000000
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150000000 WORDS OF MEMORY AVAILABLE
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RUN TITLE
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---------
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Li..cc-pV5Z..MCSCF
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THE POINT GROUP OF THE MOLECULE IS C1
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THE ORDER OF THE PRINCIPAL AXIS IS 0
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*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.11666566
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*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 5.21245887
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*** WARNING! ATOM 1 SHELL 7 TYPE P HAS NORMALIZATION 22.49789000
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*** WARNING! ATOM 2 SHELL 21 TYPE S HAS NORMALIZATION 18.23693290
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ATOM ATOMIC COORDINATES (BOHR)
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CHARGE X Y Z
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LI 3.0 0.0000000000 0.0000000000 0.0000000000
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H 1.0 0.0000000000 0.0000000000 3.0139239778
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INTERNUCLEAR DISTANCES (ANGS.)
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------------------------------
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1 LI 2 H
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1 LI 0.0000000 1.5949000 *
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2 H 1.5949000 * 0.0000000
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* ... LESS THAN 3.000
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ATOMIC BASIS SET
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----------------
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THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
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THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
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SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
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LI
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1 S 1 29493.0000000 0.000020099982
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1 S 2 4417.1010000 0.000157449858
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1 S 3 1005.2230000 0.000825215924
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1 S 4 284.7009000 0.003469480212
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1 S 5 92.8654300 0.012434072146
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1 S 6 33.5117900 0.038714798501
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1 S 7 13.0418000 0.102924190732
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1 S 8 5.3575360 0.222859666159
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1 S 9 2.2793380 0.367199869628
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1 S 10 0.9939900 0.386338402409
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2 S 11 29493.0000000 -0.000015637377
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2 S 12 4417.1010000 -0.000114674095
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2 S 13 1005.2230000 -0.000599432770
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2 S 14 284.7009000 -0.002538467469
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2 S 15 92.8654300 -0.009100953183
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2 S 16 33.5117900 -0.028772772950
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2 S 17 13.0418000 -0.077811585979
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2 S 18 5.3575360 -0.178297368033
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2 S 19 2.2793380 -0.323980380929
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2 S 20 0.9939900 -0.499885230341
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3 S 21 0.4334710 1.000000000000
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4 S 22 0.0955660 1.000000000000
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5 S 23 0.0446570 1.000000000000
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6 S 24 0.0206330 1.000000000000
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7 P 25 11.2500000 0.029517231676
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7 P 26 2.5000000 0.223134072987
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7 P 27 0.6500000 0.844615786255
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8 P 28 0.2500000 1.000000000000
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9 P 29 0.1000000 1.000000000000
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10 P 30 0.0390000 1.000000000000
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11 P 31 0.0170000 1.000000000000
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12 D 32 0.5500000 1.000000000000
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13 D 33 0.2900000 1.000000000000
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14 D 34 0.1400000 1.000000000000
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15 D 35 0.0610000 1.000000000000
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16 F 36 0.3500000 1.000000000000
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17 F 37 0.2200000 1.000000000000
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18 F 38 0.1100000 1.000000000000
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19 G 39 0.3200000 1.000000000000
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20 G 40 0.1600000 1.000000000000
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H
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21 S 41 402.0000000 0.005088104278
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21 S 42 60.2400000 0.039482959722
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21 S 43 13.7300000 0.204271885378
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21 S 44 3.9050000 0.818437074546
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22 S 45 1.2830000 1.000000000000
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23 S 46 0.4655000 1.000000000000
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24 S 47 0.1811000 1.000000000000
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25 S 48 0.0727900 1.000000000000
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26 P 49 4.5160000 1.000000000000
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27 P 50 1.7120000 1.000000000000
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28 P 51 0.6490000 1.000000000000
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29 P 52 0.2460000 1.000000000000
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30 D 53 2.9500000 1.000000000000
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31 D 54 1.2060000 1.000000000000
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32 D 55 0.4930000 1.000000000000
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33 F 56 2.5060000 1.000000000000
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34 F 57 0.8750000 1.000000000000
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35 G 58 2.3580000 1.000000000000
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TOTAL NUMBER OF BASIS SET SHELLS = 35
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NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 175
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NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
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THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
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NUMBER OF ELECTRONS = 4
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CHARGE OF MOLECULE = 0
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SPIN MULTIPLICITY = 1
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NUMBER OF OCCUPIED ORBITALS (ALPHA) = 2
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NUMBER OF OCCUPIED ORBITALS (BETA ) = 2
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TOTAL NUMBER OF ATOMS = 2
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THE NUCLEAR REPULSION ENERGY IS 0.9953801164
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THIS MOLECULE IS RECOGNIZED AS BEING LINEAR,
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ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06
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$CONTRL OPTIONS
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---------------
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SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN
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MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
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DFTTYP=NONE TDDFT =NONE
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MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
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PP =NONE 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 8 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= T BALTYP= DLB KDIAG= 0 COREFL= F
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MXSEQ2= 300 MXSEQ3= 150
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----------------
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PROPERTIES INPUT
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----------------
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MOMENTS FIELD POTENTIAL DENSITY
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IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
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WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
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OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
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IEMINT= 0 IEFINT= 0 IEDINT= 0
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MORB = 0
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EXTRAPOLATION IN EFFECT
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SOSCF IN EFFECT
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ORBITAL PRINTING OPTION: NPREO= 1 175 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 C1 , NAXIS= 0, ORDER= 1
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------------------------------------------
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-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
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AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
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SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 135
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DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
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A = 135
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..... DONE SETTING UP THE RUN .....
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CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 80.00%
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********************
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1 ELECTRON INTEGRALS
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********************
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...... END OF ONE-ELECTRON INTEGRALS ......
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CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00%
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-------------
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GUESS OPTIONS
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-------------
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GUESS =HCORE 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 HCORE ROUTINE.
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STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
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NUMBER OF CARTESIAN ATOMIC ORBITALS= 175
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NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 40
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NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
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TOTAL NUMBER OF MOS IN VARIATION SPACE= 135
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
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2 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
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2=A 3=A 4=A 5=A 6=A 7=A 8=A
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9=A 10=A 11=A 12=A
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SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
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2 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
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2=A 3=A 4=A 5=A 6=A 7=A 8=A
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9=A 10=A 11=A 12=A
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...... END OF INITIAL ORBITAL SELECTION ......
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CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 58.33%
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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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CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
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TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 61.54%
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---------------------------
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ROHF SCF CALCULATION
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---------------------------
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NUCLEAR ENERGY = 0.9953801164
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MAXIT =200 NPUNCH= 2 MULT= 1
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EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T
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DENSITY MATRIX CONV= 2.00E-05
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ROHF CANONICALIZATION PARAMETERS
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C-C O-O V-V
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ALPHA -0.5000 0.5000 1.5000
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BETA 1.5000 0.5000 -0.5000
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SOSCF WILL OPTIMIZE 266 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
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MEMORY REQUIRED FOR UHF/ROHF ITERS= 375831 WORDS.
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DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
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SCHWARZ INEQUALITY OVERHEAD: 15400 INTEGRALS, T= 0.00
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NONZERO BLOCKS
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ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
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1 0 -7.3094684265 -7.3094684265 1.937634445 0.000000000 27872730 0
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---------------START SECOND ORDER SCF---------------
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2 1 -7.9739574183 -0.6644889918 0.097411653 0.033772741 27872730 0
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3 2 -7.9863174092 -0.0123599909 0.025216665 0.009418252 27872730 0
|
|
4 3 -7.9872373890 -0.0009199799 0.005460768 0.002212423 27872730 0
|
|
5 4 -7.9873121541 -0.0000747650 0.002658269 0.000767603 27872730 0
|
|
6 5 -7.9873234276 -0.0000112735 0.001065063 0.000159830 27872713 7
|
|
7 6 -7.9873236421 -0.0000002145 0.000164517 0.000020925 27865876 12
|
|
8 7 -7.9873236457 -0.0000000036 0.000015661 0.000004525 27828601 188
|
|
9 8 -7.9873236457 -0.0000000000 0.000002200 0.000000706 25908762 4296
|
|
|
|
-----------------
|
|
DENSITY CONVERGED
|
|
-----------------
|
|
TIME TO FORM FOCK OPERATORS= 4.5 SECONDS ( 0.5 SEC/ITER)
|
|
FOCK TIME ON FIRST ITERATION= 0.5, LAST ITERATION= 0.5
|
|
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
|
|
|
|
FINAL ROHF ENERGY IS -7.9873236457 AFTER 9 ITERATIONS
|
|
|
|
--------------------
|
|
SPIN SZ = 0.000
|
|
S-SQUARED = -0.000
|
|
--------------------
|
|
|
|
LZ VALUE ANALYSIS FOR THE MOS
|
|
----------------------------------------
|
|
MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 4 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 5 ( 4) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 8 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 9 ( 7) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 11 ( 9) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 12 ( 9) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 13 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 14 ( 10) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 15 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 16 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 17 ( 12) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 18 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 19 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 20 ( 15) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 21 ( 15) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 22 ( 16) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 23 ( 16) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 24 ( 17) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 25 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 26 ( 18) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 27 ( 19) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 28 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 29 ( 20) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 30 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 31 ( 21) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 32 ( 22) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 33 ( 23) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 34 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 35 ( 24) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 36 ( 25) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 37 ( 25) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 38 ( 26) HAS LZ(WEIGHT)=-4.00( 50.0%) 4.00( 50.0%)
|
|
MO 39 ( 26) HAS LZ(WEIGHT)=-4.00( 50.0%) 4.00( 50.0%)
|
|
MO 40 ( 27) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 41 ( 27) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 42 ( 28) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 43 ( 28) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 44 ( 29) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 45 ( 30) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 46 ( 30) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 47 ( 31) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 48 ( 32) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 49 ( 32) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 50 ( 33) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 51 ( 33) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 52 ( 34) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 53 ( 35) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 54 ( 35) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 55 ( 36) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 56 ( 37) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 57 ( 37) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 58 ( 38) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 59 ( 38) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 60 ( 39) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 61 ( 40) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 62 ( 41) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 63 ( 41) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 64 ( 42) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 65 ( 42) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 66 ( 43) HAS LZ(WEIGHT)=-4.00( 50.0%) 4.00( 50.0%)
|
|
MO 67 ( 43) HAS LZ(WEIGHT)=-4.00( 50.0%) 4.00( 50.0%)
|
|
MO 68 ( 44) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 69 ( 44) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 70 ( 45) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 71 ( 45) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 72 ( 46) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 73 ( 47) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 74 ( 47) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 75 ( 48) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 76 ( 49) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 77 ( 49) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 78 ( 50) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 79 ( 50) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 80 ( 51) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 81 ( 51) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 82 ( 52) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 83 ( 53) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 84 ( 53) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 85 ( 54) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 86 ( 54) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 87 ( 55) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 88 ( 56) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 89 ( 56) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 90 ( 57) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 91 ( 57) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 92 ( 58) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 93 ( 59) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 94 ( 60) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 95 ( 61) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 96 ( 61) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 97 ( 62) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 98 ( 62) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 99 ( 63) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 100 ( 63) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 101 ( 64) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 102 ( 65) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 103 ( 65) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 104 ( 66) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 105 ( 66) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 106 ( 67) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 107 ( 68) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 108 ( 68) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 109 ( 69) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 110 ( 70) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 111 ( 71) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 112 ( 71) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 113 ( 72) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 114 ( 73) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 115 ( 73) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 116 ( 74) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 117 ( 74) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 118 ( 75) HAS LZ(WEIGHT)=-4.00( 50.0%) 4.00( 50.0%)
|
|
MO 119 ( 75) HAS LZ(WEIGHT)=-4.00( 50.0%) 4.00( 50.0%)
|
|
MO 120 ( 76) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 121 ( 76) HAS LZ(WEIGHT)=-3.00( 50.0%) 3.00( 50.0%)
|
|
MO 122 ( 77) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 123 ( 77) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 124 ( 78) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 125 ( 79) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 126 ( 79) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 127 ( 80) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 128 ( 81) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 129 ( 81) HAS LZ(WEIGHT)=-2.00( 50.0%) 2.00( 50.0%)
|
|
MO 130 ( 82) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 131 ( 82) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 132 ( 83) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
MO 133 ( 84) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 134 ( 84) HAS LZ(WEIGHT)=-1.00( 50.0%) 1.00( 50.0%)
|
|
MO 135 ( 85) HAS LZ(WEIGHT)= 0.00(100.0%)
|
|
|
|
------------
|
|
EIGENVECTORS
|
|
------------
|
|
|
|
1 2 3 4 5
|
|
-2.4452 -0.3017 -0.0039 0.0281 0.0281
|
|
A A A A A
|
|
1 LI 1 S 0.896026 -0.001044 -0.007110 0.000000 0.000000
|
|
2 LI 1 S 0.001766 0.133123 0.054672 0.000000 0.000000
|
|
3 LI 1 S 0.143486 -0.056729 -0.043567 0.000000 0.000000
|
|
4 LI 1 S 0.004391 0.160545 0.226996 0.000000 0.000000
|
|
5 LI 1 S -0.002744 0.133952 -0.473771 0.000000 0.000000
|
|
6 LI 1 S 0.000661 0.027947 1.058075 0.000000 0.000000
|
|
7 LI 1 X 0.000000 0.000000 0.000000 -0.003405 0.015308
|
|
8 LI 1 Y 0.000000 0.000000 0.000000 0.015308 0.003405
|
|
9 LI 1 Z -0.009905 0.031393 -0.020390 0.000000 0.000000
|
|
10 LI 1 X 0.000000 0.000000 0.000000 0.004745 -0.021334
|
|
11 LI 1 Y 0.000000 0.000000 0.000000 -0.021334 -0.004745
|
|
12 LI 1 Z -0.001433 0.054999 0.018279 0.000000 0.000000
|
|
13 LI 1 X 0.000000 0.000000 0.000000 -0.046359 0.208428
|
|
14 LI 1 Y 0.000000 0.000000 0.000000 0.208428 0.046359
|
|
15 LI 1 Z -0.000549 0.105307 -0.183985 0.000000 0.000000
|
|
16 LI 1 X 0.000000 0.000000 0.000000 0.085629 -0.384985
|
|
17 LI 1 Y 0.000000 0.000000 0.000000 -0.384985 -0.085629
|
|
18 LI 1 Z -0.000109 0.045777 -0.078296 0.000000 0.000000
|
|
19 LI 1 X 0.000000 0.000000 0.000000 -0.264983 1.191350
|
|
20 LI 1 Y 0.000000 0.000000 0.000000 1.191350 0.264983
|
|
21 LI 1 Z -0.000005 0.003732 -0.467378 0.000000 0.000000
|
|
22 LI 1 XX 0.000625 -0.002762 0.003072 0.000000 0.000000
|
|
23 LI 1 YY 0.000625 -0.002762 0.003072 0.000000 0.000000
|
|
24 LI 1 ZZ -0.001249 0.005525 -0.006144 0.000000 0.000000
|
|
25 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
26 LI 1 XZ 0.000000 0.000000 0.000000 -0.001704 0.007661
|
|
27 LI 1 YZ 0.000000 0.000000 0.000000 0.007661 0.001704
|
|
28 LI 1 XX -0.000258 -0.000283 -0.021950 0.000000 0.000000
|
|
29 LI 1 YY -0.000258 -0.000283 -0.021950 0.000000 0.000000
|
|
30 LI 1 ZZ 0.000516 0.000567 0.043901 0.000000 0.000000
|
|
31 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
32 LI 1 XZ 0.000000 0.000000 0.000000 0.006457 -0.029030
|
|
33 LI 1 YZ 0.000000 0.000000 0.000000 -0.029030 -0.006457
|
|
34 LI 1 XX 0.000176 -0.008174 0.031669 0.000000 0.000000
|
|
35 LI 1 YY 0.000176 -0.008174 0.031669 0.000000 0.000000
|
|
36 LI 1 ZZ -0.000351 0.016348 -0.063337 0.000000 0.000000
|
|
37 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
38 LI 1 XZ 0.000000 0.000000 0.000000 -0.014062 0.063222
|
|
39 LI 1 YZ 0.000000 0.000000 0.000000 0.063222 0.014062
|
|
40 LI 1 XX 0.000040 -0.006791 -0.032753 0.000000 0.000000
|
|
41 LI 1 YY 0.000040 -0.006791 -0.032753 0.000000 0.000000
|
|
42 LI 1 ZZ -0.000080 0.013583 0.065506 0.000000 0.000000
|
|
43 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
44 LI 1 XZ 0.000000 0.000000 0.000000 0.029837 -0.134145
|
|
45 LI 1 YZ 0.000000 0.000000 0.000000 -0.134145 -0.029837
|
|
46 LI 1 XXX 0.000000 0.000000 0.000000 -0.000100 0.000448
|
|
47 LI 1 YYY 0.000000 0.000000 0.000000 0.000448 0.000100
|
|
48 LI 1 ZZZ -0.000434 0.001427 0.015588 0.000000 0.000000
|
|
49 LI 1 XXY 0.000000 0.000000 0.000000 0.000200 0.000045
|
|
50 LI 1 XXZ 0.000291 -0.000957 -0.010457 0.000000 0.000000
|
|
51 LI 1 YYX 0.000000 0.000000 0.000000 -0.000045 0.000200
|
|
52 LI 1 YYZ 0.000291 -0.000957 -0.010457 0.000000 0.000000
|
|
53 LI 1 ZZX 0.000000 0.000000 0.000000 0.000178 -0.000802
|
|
54 LI 1 ZZY 0.000000 0.000000 0.000000 -0.000802 -0.000178
|
|
55 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
56 LI 1 XXX 0.000000 0.000000 0.000000 0.000792 -0.003562
|
|
57 LI 1 YYY 0.000000 0.000000 0.000000 -0.003562 -0.000792
|
|
58 LI 1 ZZZ 0.000487 -0.000780 -0.013982 0.000000 0.000000
|
|
59 LI 1 XXY 0.000000 0.000000 0.000000 -0.001593 -0.000354
|
|
60 LI 1 XXZ -0.000326 0.000523 0.009379 0.000000 0.000000
|
|
61 LI 1 YYX 0.000000 0.000000 0.000000 0.000354 -0.001593
|
|
62 LI 1 YYZ -0.000326 0.000523 0.009379 0.000000 0.000000
|
|
63 LI 1 ZZX 0.000000 0.000000 0.000000 -0.001417 0.006372
|
|
64 LI 1 ZZY 0.000000 0.000000 0.000000 0.006372 0.001417
|
|
65 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
66 LI 1 XXX 0.000000 0.000000 0.000000 0.000727 -0.003267
|
|
67 LI 1 YYY 0.000000 0.000000 0.000000 -0.003267 -0.000727
|
|
68 LI 1 ZZZ -0.000198 0.005421 -0.013617 0.000000 0.000000
|
|
69 LI 1 XXY 0.000000 0.000000 0.000000 -0.001461 -0.000325
|
|
70 LI 1 XXZ 0.000133 -0.003636 0.009134 0.000000 0.000000
|
|
71 LI 1 YYX 0.000000 0.000000 0.000000 0.000325 -0.001461
|
|
72 LI 1 YYZ 0.000133 -0.003636 0.009134 0.000000 0.000000
|
|
73 LI 1 ZZX 0.000000 0.000000 0.000000 -0.001300 0.005843
|
|
74 LI 1 ZZY 0.000000 0.000000 0.000000 0.005843 0.001300
|
|
75 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
76 LI 1XXXX 0.000001 -0.000217 0.002337 0.000000 0.000000
|
|
77 LI 1YYYY 0.000001 -0.000217 0.002337 0.000000 0.000000
|
|
78 LI 1ZZZZ 0.000001 -0.000577 0.006233 0.000000 0.000000
|
|
79 LI 1XXXY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
80 LI 1XXXZ 0.000000 0.000000 0.000000 0.000256 -0.001150
|
|
81 LI 1YYYX 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
82 LI 1YYYZ 0.000000 0.000000 0.000000 -0.001150 -0.000256
|
|
83 LI 1ZZZX 0.000000 0.000000 0.000000 -0.000341 0.001533
|
|
84 LI 1ZZZY 0.000000 0.000000 0.000000 0.001533 0.000341
|
|
85 LI 1XXYY 0.000000 -0.000127 0.001369 0.000000 0.000000
|
|
86 LI 1XXZZ -0.000001 0.000507 -0.005475 0.000000 0.000000
|
|
87 LI 1YYZZ -0.000001 0.000507 -0.005475 0.000000 0.000000
|
|
88 LI 1XXYZ 0.000000 0.000000 0.000000 -0.000514 -0.000114
|
|
89 LI 1YYXZ 0.000000 0.000000 0.000000 0.000114 -0.000514
|
|
90 LI 1ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
91 LI 1XXXX 0.000026 0.000606 -0.005109 0.000000 0.000000
|
|
92 LI 1YYYY 0.000026 0.000606 -0.005109 0.000000 0.000000
|
|
93 LI 1ZZZZ 0.000071 0.001617 -0.013625 0.000000 0.000000
|
|
94 LI 1XXXY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
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98 LI 1ZZZX 0.000000 0.000000 -0.007096 0.003292 0.000000
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100 LI 1XXYY -0.003992 0.017325 0.000000 0.000000 -0.018004
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105 LI 1ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000
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108 H 2 S 0.044437 0.098534 0.000000 0.000000 -0.192188
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109 H 2 S 0.856864 -0.518461 0.000000 0.000000 2.410582
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130 H 2 YY 0.001783 0.004177 0.000000 0.000000 0.009378
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145 H 2 XXZ -0.000126 -0.000492 0.000000 0.000000 -0.000729
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146 H 2 YYX 0.000000 0.000000 0.000010 -0.000005 0.000000
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150 H 2 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
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153 H 2 ZZZ -0.001095 -0.004888 0.000000 0.000000 -0.006601
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154 H 2 XXY 0.000000 0.000000 -0.000075 -0.000161 0.000000
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171 H 2XXZZ -0.000048 -0.000147 0.000000 0.000000 0.000104
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11 12 13 14 15
|
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0.1667 0.1667 0.1739 0.1739 0.1997
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0.2738 0.2738 0.2789 0.3153 0.3986
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113 H 2 Z 0.000000 -0.156455 0.000000 0.000000 0.000000
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114 H 2 X 0.049578 0.000000 0.000000 0.000000 0.007602
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115 H 2 Y -0.005328 0.000000 0.000000 0.000000 0.000223
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116 H 2 Z 0.000000 -0.144170 0.000000 0.000000 0.000000
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117 H 2 X -0.212847 0.000000 0.000000 0.000000 -0.075893
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118 H 2 Y 0.022873 0.000000 0.000000 0.000000 -0.002228
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119 H 2 Z 0.000000 0.727229 0.000000 0.000000 0.000000
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120 H 2 X -0.151864 0.000000 0.000000 0.000000 1.374453
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121 H 2 Y 0.016320 0.000000 0.000000 0.000000 0.040348
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122 H 2 Z 0.000000 1.320914 0.000000 0.000000 0.000000
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123 H 2 XX 0.000000 -0.036833 -0.238274 -1.359003 0.000000
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124 H 2 YY 0.000000 -0.036833 0.238274 1.359003 0.000000
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125 H 2 ZZ 0.000000 0.073666 0.000000 0.000000 0.000000
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127 H 2 XZ -0.368039 0.000000 0.000000 0.000000 -1.618769
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128 H 2 YZ 0.039550 0.000000 0.000000 0.000000 -0.047520
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129 H 2 XX 0.000000 -0.018076 0.221417 1.262860 0.000000
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130 H 2 YY 0.000000 -0.018076 -0.221417 -1.262860 0.000000
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131 H 2 ZZ 0.000000 0.036153 0.000000 0.000000 0.000000
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132 H 2 XY 0.000000 0.000000 -1.458225 0.255670 0.000000
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133 H 2 XZ 0.183515 0.000000 0.000000 0.000000 1.754283
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134 H 2 YZ -0.019721 0.000000 0.000000 0.000000 0.051498
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136 H 2 YY 0.000000 0.340431 0.105286 0.600502 0.000000
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137 H 2 ZZ 0.000000 -0.680861 0.000000 0.000000 0.000000
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138 H 2 XY 0.000000 0.000000 0.693399 -0.121573 0.000000
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140 H 2 YZ -0.041199 0.000000 0.000000 0.000000 -0.042784
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141 H 2 XXX -0.670055 0.000000 0.000000 0.000000 0.217010
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142 H 2 YYY 0.072005 0.000000 0.000000 0.000000 0.006370
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143 H 2 ZZZ 0.000000 -0.520346 0.000000 0.000000 0.000000
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144 H 2 XXY 0.032202 0.000000 0.000000 0.000000 0.002849
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146 H 2 YYX -0.299658 0.000000 0.000000 0.000000 0.097050
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147 H 2 YYZ 0.000000 0.349059 0.020160 0.114984 0.000000
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148 H 2 ZZX 1.198630 0.000000 0.000000 0.000000 -0.388199
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149 H 2 ZZY -0.128806 0.000000 0.000000 0.000000 -0.011396
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150 H 2 XYZ 0.000000 0.000000 0.132772 -0.023279 0.000000
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152 H 2 YYY -0.046581 0.000000 0.000000 0.000000 -0.006370
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155 H 2 XXZ 0.000000 -0.298401 0.015864 0.090482 0.000000
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157 H 2 YYZ 0.000000 -0.298401 -0.015864 -0.090482 0.000000
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158 H 2 ZZX -0.775410 0.000000 0.000000 0.000000 0.388171
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159 H 2 ZZY 0.083327 0.000000 0.000000 0.000000 0.011395
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160 H 2 XYZ 0.000000 0.000000 -0.104480 0.018318 0.000000
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166 H 2YYYX 0.000000 0.000000 -0.007032 0.001233 0.000000
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175 H 2ZZXY 0.000000 0.000000 0.018870 -0.003308 0.000000
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131 132 133 134 135
|
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14.4535 14.5699 17.2201 17.2201 17.5100
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A A A A A
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1 LI 1 S 0.000000 -1.834776 0.000000 0.000000 2.960717
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2 LI 1 S 0.000000 -2.165367 0.000000 0.000000 3.388330
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3 LI 1 S 0.000000 -0.814322 0.000000 0.000000 0.585460
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4 LI 1 S 0.000000 -4.135596 0.000000 0.000000 0.193260
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5 LI 1 S 0.000000 0.271363 0.000000 0.000000 -0.805121
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6 LI 1 S 0.000000 -0.111964 0.000000 0.000000 0.140009
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7 LI 1 X -0.003313 0.000000 -0.005008 -0.055619 0.000000
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8 LI 1 Y 0.112848 0.000000 -0.055619 0.005008 0.000000
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10 LI 1 X 0.015790 0.000000 0.018496 0.205420 0.000000
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11 LI 1 Y -0.537897 0.000000 0.205420 -0.018496 0.000000
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12 LI 1 Z 0.000000 -1.456054 0.000000 0.000000 1.040573
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13 LI 1 X 0.012373 0.000000 -0.024851 -0.275993 0.000000
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14 LI 1 Y -0.421499 0.000000 -0.275993 0.024851 0.000000
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15 LI 1 Z 0.000000 -2.797867 0.000000 0.000000 -0.659065
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16 LI 1 X -0.003042 0.000000 0.002558 0.028413 0.000000
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17 LI 1 Y 0.103631 0.000000 0.028413 -0.002558 0.000000
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18 LI 1 Z 0.000000 0.071369 0.000000 0.000000 -0.097676
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19 LI 1 X 0.000975 0.000000 -0.000504 -0.005602 0.000000
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20 LI 1 Y -0.033205 0.000000 -0.005602 0.000504 0.000000
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21 LI 1 Z 0.000000 -0.033098 0.000000 0.000000 -0.015174
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22 LI 1 XX 0.000000 0.173353 0.000000 0.000000 -0.055840
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23 LI 1 YY 0.000000 0.173353 0.000000 0.000000 -0.055840
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24 LI 1 ZZ 0.000000 -0.346705 0.000000 0.000000 0.111679
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25 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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26 LI 1 XZ -0.002148 0.000000 -0.008034 -0.089220 0.000000
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27 LI 1 YZ 0.073183 0.000000 -0.089220 0.008034 0.000000
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28 LI 1 XX 0.000000 -0.049629 0.000000 0.000000 -0.360908
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29 LI 1 YY 0.000000 -0.049629 0.000000 0.000000 -0.360908
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30 LI 1 ZZ 0.000000 0.099259 0.000000 0.000000 0.721817
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31 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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32 LI 1 XZ 0.019787 0.000000 0.037159 0.412685 0.000000
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33 LI 1 YZ -0.674035 0.000000 0.412685 -0.037159 0.000000
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34 LI 1 XX 0.000000 0.810512 0.000000 0.000000 0.105982
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35 LI 1 YY 0.000000 0.810512 0.000000 0.000000 0.105982
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36 LI 1 ZZ 0.000000 -1.621024 0.000000 0.000000 -0.211963
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37 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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38 LI 1 XZ 0.013465 0.000000 -0.034337 -0.381341 0.000000
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39 LI 1 YZ -0.458682 0.000000 -0.381341 0.034337 0.000000
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40 LI 1 XX 0.000000 0.126122 0.000000 0.000000 0.058723
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41 LI 1 YY 0.000000 0.126122 0.000000 0.000000 0.058723
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42 LI 1 ZZ 0.000000 -0.252244 0.000000 0.000000 -0.117447
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43 LI 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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44 LI 1 XZ -0.000263 0.000000 -0.001489 -0.016531 0.000000
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45 LI 1 YZ 0.008976 0.000000 -0.016531 0.001489 0.000000
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46 LI 1 XXX -0.005045 0.000000 -0.014171 -0.157385 0.000000
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47 LI 1 YYY 0.171846 0.000000 -0.157385 0.014171 0.000000
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48 LI 1 ZZZ 0.000000 0.154038 0.000000 0.000000 0.535256
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49 LI 1 XXY 0.076852 0.000000 -0.070385 0.006338 0.000000
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50 LI 1 XXZ 0.000000 -0.103332 0.000000 0.000000 -0.359060
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51 LI 1 YYX -0.002256 0.000000 -0.006338 -0.070385 0.000000
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52 LI 1 YYZ 0.000000 -0.103332 0.000000 0.000000 -0.359060
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53 LI 1 ZZX 0.009024 0.000000 0.025350 0.281539 0.000000
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54 LI 1 ZZY -0.307407 0.000000 0.281539 -0.025350 0.000000
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55 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
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56 LI 1 XXX -0.007480 0.000000 0.002561 0.028442 0.000000
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57 LI 1 YYY 0.254819 0.000000 0.028442 -0.002561 0.000000
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58 LI 1 ZZZ 0.000000 -0.119345 0.000000 0.000000 -0.068118
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59 LI 1 XXY 0.113959 0.000000 0.012720 -0.001145 0.000000
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60 LI 1 XXZ 0.000000 0.080059 0.000000 0.000000 0.045695
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61 LI 1 YYX -0.003345 0.000000 0.001145 0.012720 0.000000
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62 LI 1 YYZ 0.000000 0.080059 0.000000 0.000000 0.045695
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63 LI 1 ZZX 0.013381 0.000000 -0.004581 -0.050879 0.000000
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64 LI 1 ZZY -0.455834 0.000000 -0.050879 0.004581 0.000000
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65 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
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66 LI 1 XXX -0.001974 0.000000 0.011308 0.125588 0.000000
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67 LI 1 YYY 0.067251 0.000000 0.125588 -0.011308 0.000000
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68 LI 1 ZZZ 0.000000 -0.503738 0.000000 0.000000 -0.027466
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69 LI 1 XXY 0.030076 0.000000 0.056165 -0.005057 0.000000
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70 LI 1 XXZ 0.000000 0.337918 0.000000 0.000000 0.018425
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71 LI 1 YYX -0.000883 0.000000 0.005057 0.056165 0.000000
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72 LI 1 YYZ 0.000000 0.337918 0.000000 0.000000 0.018425
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73 LI 1 ZZX 0.003532 0.000000 -0.020229 -0.224659 0.000000
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74 LI 1 ZZY -0.120302 0.000000 -0.224659 0.020229 0.000000
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75 LI 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
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76 LI 1XXXX 0.000000 0.101743 0.000000 0.000000 0.077757
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77 LI 1YYYY 0.000000 0.101743 0.000000 0.000000 0.077757
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78 LI 1ZZZZ 0.000000 0.271313 0.000000 0.000000 0.207352
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79 LI 1XXXY 0.000000 0.000000 0.000000 0.000000 0.000000
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80 LI 1XXXZ -0.005973 0.000000 -0.020085 -0.223059 0.000000
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81 LI 1YYYX 0.000000 0.000000 0.000000 0.000000 0.000000
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82 LI 1YYYZ 0.203465 0.000000 -0.223059 0.020085 0.000000
|
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83 LI 1ZZZX 0.007964 0.000000 0.026779 0.297412 0.000000
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84 LI 1ZZZY -0.271286 0.000000 0.297412 -0.026779 0.000000
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85 LI 1XXYY 0.000000 0.059574 0.000000 0.000000 0.045530
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86 LI 1XXZZ 0.000000 -0.238297 0.000000 0.000000 -0.182120
|
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87 LI 1YYZZ 0.000000 -0.238297 0.000000 0.000000 -0.182120
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88 LI 1XXYZ 0.090992 0.000000 -0.099755 0.008982 0.000000
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89 LI 1YYXZ -0.002671 0.000000 -0.008982 -0.099755 0.000000
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90 LI 1ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000
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91 LI 1XXXX 0.000000 -0.078499 0.000000 0.000000 -0.003999
|
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92 LI 1YYYY 0.000000 -0.078499 0.000000 0.000000 -0.003999
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93 LI 1ZZZZ 0.000000 -0.209331 0.000000 0.000000 -0.010664
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94 LI 1XXXY 0.000000 0.000000 0.000000 0.000000 0.000000
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95 LI 1XXXZ -0.003480 0.000000 0.016367 0.181776 0.000000
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96 LI 1YYYX 0.000000 0.000000 0.000000 0.000000 0.000000
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97 LI 1YYYZ 0.118562 0.000000 0.181776 -0.016367 0.000000
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98 LI 1ZZZX 0.004641 0.000000 -0.021823 -0.242368 0.000000
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99 LI 1ZZZY -0.158083 0.000000 -0.242368 0.021823 0.000000
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100 LI 1XXYY 0.000000 -0.045964 0.000000 0.000000 -0.002342
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101 LI 1XXZZ 0.000000 0.183858 0.000000 0.000000 0.009366
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102 LI 1YYZZ 0.000000 0.183858 0.000000 0.000000 0.009366
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|
103 LI 1XXYZ 0.053023 0.000000 0.081293 -0.007320 0.000000
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104 LI 1YYXZ -0.001556 0.000000 0.007320 0.081293 0.000000
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105 LI 1ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000
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106 H 2 S 0.000000 -0.146387 0.000000 0.000000 -0.263214
|
|
107 H 2 S 0.000000 0.420335 0.000000 0.000000 0.788399
|
|
108 H 2 S 0.000000 -1.824412 0.000000 0.000000 -1.745941
|
|
109 H 2 S 0.000000 6.775687 0.000000 0.000000 0.526821
|
|
110 H 2 S 0.000000 0.373574 0.000000 0.000000 0.710832
|
|
111 H 2 X 0.000238 0.000000 -0.166008 -1.843680 0.000000
|
|
112 H 2 Y -0.008110 0.000000 -1.843680 0.166008 0.000000
|
|
113 H 2 Z 0.000000 -0.078995 0.000000 0.000000 1.880176
|
|
114 H 2 X -0.000223 0.000000 0.200842 2.230540 0.000000
|
|
115 H 2 Y 0.007602 0.000000 2.230540 -0.200842 0.000000
|
|
116 H 2 Z 0.000000 -0.051612 0.000000 0.000000 -2.452152
|
|
117 H 2 X 0.002228 0.000000 -0.147433 -1.637383 0.000000
|
|
118 H 2 Y -0.075893 0.000000 -1.637383 0.147433 0.000000
|
|
119 H 2 Z 0.000000 0.695443 0.000000 0.000000 2.261462
|
|
120 H 2 X -0.040348 0.000000 0.074968 0.832589 0.000000
|
|
121 H 2 Y 1.374453 0.000000 0.832589 -0.074968 0.000000
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|
122 H 2 Z 0.000000 -2.824266 0.000000 0.000000 -0.615259
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|
123 H 2 XX 0.000000 -0.815581 0.000000 0.000000 -0.067814
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|
124 H 2 YY 0.000000 -0.815581 0.000000 0.000000 -0.067814
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|
125 H 2 ZZ 0.000000 1.631162 0.000000 0.000000 0.135627
|
|
126 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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|
127 H 2 XZ 0.047520 0.000000 -0.001137 -0.012625 0.000000
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|
128 H 2 YZ -1.618769 0.000000 -0.012625 0.001137 0.000000
|
|
129 H 2 XX 0.000000 0.923530 0.000000 0.000000 0.086822
|
|
130 H 2 YY 0.000000 0.923530 0.000000 0.000000 0.086822
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|
131 H 2 ZZ 0.000000 -1.847059 0.000000 0.000000 -0.173643
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|
132 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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|
133 H 2 XZ -0.051498 0.000000 -0.000904 -0.010037 0.000000
|
|
134 H 2 YZ 1.754283 0.000000 -0.010037 0.000904 0.000000
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|
135 H 2 XX 0.000000 -0.752526 0.000000 0.000000 0.105182
|
|
136 H 2 YY 0.000000 -0.752526 0.000000 0.000000 0.105182
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|
137 H 2 ZZ 0.000000 1.505053 0.000000 0.000000 -0.210364
|
|
138 H 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
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|
139 H 2 XZ 0.042784 0.000000 0.020083 0.223044 0.000000
|
|
140 H 2 YZ -1.457441 0.000000 0.223044 -0.020083 0.000000
|
|
141 H 2 XXX -0.006370 0.000000 -0.004565 -0.050695 0.000000
|
|
142 H 2 YYY 0.217010 0.000000 -0.050695 0.004565 0.000000
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|
143 H 2 ZZZ 0.000000 0.356838 0.000000 0.000000 -0.061011
|
|
144 H 2 XXY 0.097050 0.000000 -0.022672 0.002041 0.000000
|
|
145 H 2 XXZ 0.000000 -0.239374 0.000000 0.000000 0.040928
|
|
146 H 2 YYX -0.002849 0.000000 -0.002041 -0.022672 0.000000
|
|
147 H 2 YYZ 0.000000 -0.239374 0.000000 0.000000 0.040928
|
|
148 H 2 ZZX 0.011396 0.000000 0.008166 0.090686 0.000000
|
|
149 H 2 ZZY -0.388199 0.000000 0.090686 -0.008166 0.000000
|
|
150 H 2 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
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|
151 H 2 XXX 0.006370 0.000000 0.007603 0.084443 0.000000
|
|
152 H 2 YYY -0.216994 0.000000 0.084443 -0.007603 0.000000
|
|
153 H 2 ZZZ 0.000000 -0.352127 0.000000 0.000000 0.134207
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|
154 H 2 XXY -0.097043 0.000000 0.037764 -0.003400 0.000000
|
|
155 H 2 XXZ 0.000000 0.236214 0.000000 0.000000 -0.090029
|
|
156 H 2 YYX 0.002849 0.000000 0.003400 0.037764 0.000000
|
|
157 H 2 YYZ 0.000000 0.236214 0.000000 0.000000 -0.090029
|
|
158 H 2 ZZX -0.011395 0.000000 -0.013601 -0.151056 0.000000
|
|
159 H 2 ZZY 0.388171 0.000000 -0.151056 0.013601 0.000000
|
|
160 H 2 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000
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|
161 H 2XXXX 0.000000 0.030389 0.000000 0.000000 -0.012599
|
|
162 H 2YYYY 0.000000 0.030389 0.000000 0.000000 -0.012599
|
|
163 H 2ZZZZ 0.000000 0.081036 0.000000 0.000000 -0.033597
|
|
164 H 2XXXY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
165 H 2XXXZ -0.001684 0.000000 -0.001176 -0.013061 0.000000
|
|
166 H 2YYYX 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
167 H 2YYYZ 0.057357 0.000000 -0.013061 0.001176 0.000000
|
|
168 H 2ZZZX 0.002245 0.000000 0.001568 0.017415 0.000000
|
|
169 H 2ZZZY -0.076476 0.000000 0.017415 -0.001568 0.000000
|
|
170 H 2XXYY 0.000000 0.017794 0.000000 0.000000 -0.007377
|
|
171 H 2XXZZ 0.000000 -0.071175 0.000000 0.000000 0.029508
|
|
172 H 2YYZZ 0.000000 -0.071175 0.000000 0.000000 0.029508
|
|
173 H 2XXYZ 0.025651 0.000000 -0.005841 0.000526 0.000000
|
|
174 H 2YYXZ -0.000753 0.000000 -0.000526 -0.005841 0.000000
|
|
175 H 2ZZXY 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
...... END OF ROHF CALCULATION ......
|
|
CPU 0: STEP CPU TIME= 4.64 TOTAL CPU TIME= 4.7 ( 0.1 MIN)
|
|
TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 98.95%
|
|
|
|
----------------------------------------------------------------
|
|
PROPERTY VALUES FOR THE ROHF SELF-CONSISTENT FIELD WAVEFUNCTION
|
|
----------------------------------------------------------------
|
|
|
|
-----------------
|
|
ENERGY COMPONENTS
|
|
-----------------
|
|
|
|
WAVEFUNCTION NORMALIZATION = 1.0000000000
|
|
|
|
ONE ELECTRON ENERGY = -12.4715204007
|
|
TWO ELECTRON ENERGY = 3.4888166386
|
|
NUCLEAR REPULSION ENERGY = 0.9953801164
|
|
------------------
|
|
TOTAL ENERGY = -7.9873236457
|
|
|
|
ELECTRON-ELECTRON POTENTIAL ENERGY = 3.4888166386
|
|
NUCLEUS-ELECTRON POTENTIAL ENERGY = -20.4629218390
|
|
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.9953801164
|
|
------------------
|
|
TOTAL POTENTIAL ENERGY = -15.9787250840
|
|
TOTAL KINETIC ENERGY = 7.9914014383
|
|
VIRIAL RATIO (V/T) = 1.9994897275
|
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MULLIKEN AND LOWDIN POPULATION ANALYSES
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---------------------------------------
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ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
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1 2
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2.000000 2.000000
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1 1.997662 0.632341
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2 0.002338 1.367659
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MULLIKEN SPHERICAL HARMONIC POPULATIONS
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ATOM S P D F G H I TOTAL
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1 LI 1.18 0.12 0.01 0.00 0.00 0.00 0.00 1.32
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2 H 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.68
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MULLIKEN SPHERICAL HARMONIC POPULATIONS
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ATOM S P D F G H I TOTAL
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1 LI 1.18 0.12 0.01 0.00 0.00 0.00 0.00 1.32
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2 H 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.68
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ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
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ATOM MULL.POP. LOW.POP.
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1 LI 0.000000 0.000000
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2 H 0.000000 0.000000
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----- POPULATIONS IN EACH AO -----
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MULLIKEN LOWDIN
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1 LI 1 S 1.78136 0.87634
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2 LI 1 S 0.00296 0.80113
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3 LI 1 S 0.19478 0.23235
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4 LI 1 S 0.19090 0.06840
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5 LI 1 S 0.16412 0.05790
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6 LI 1 S 0.02907 0.03904
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7 LI 1 X 0.00000 0.00000
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8 LI 1 Y 0.00000 0.00000
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9 LI 1 Z 0.01478 0.01575
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10 LI 1 X 0.00000 0.00000
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11 LI 1 Y 0.00000 0.00000
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12 LI 1 Z 0.05429 0.04249
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13 LI 1 X 0.00000 0.00000
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14 LI 1 Y 0.00000 0.00000
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15 LI 1 Z 0.12922 0.06471
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16 LI 1 X 0.00000 0.00000
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17 LI 1 Y 0.00000 0.00000
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18 LI 1 Z 0.04385 0.04432
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19 LI 1 X 0.00000 0.00000
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20 LI 1 Y 0.00000 0.00000
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21 LI 1 Z 0.00208 0.01184
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22 LI 1 XX 0.00159 0.01828
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23 LI 1 YY 0.00000 0.01828
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24 LI 1 ZZ 0.00000 0.02644
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25 LI 1 XY 0.00000 0.00000
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26 LI 1 XZ 0.00000 0.00000
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27 LI 1 YZ 0.00000 0.00000
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28 LI 1 XX 0.00030 0.01363
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29 LI 1 YY 0.00000 0.01363
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30 LI 1 ZZ 0.00000 0.04135
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31 LI 1 XY 0.00000 0.00000
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32 LI 1 XZ 0.00000 0.00000
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33 LI 1 YZ 0.00000 0.00000
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34 LI 1 XX 0.01104 0.01531
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35 LI 1 YY 0.00000 0.01531
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36 LI 1 ZZ 0.00000 0.06512
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37 LI 1 XY 0.00000 0.00000
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38 LI 1 XZ 0.00000 0.00000
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39 LI 1 YZ 0.00000 0.00000
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40 LI 1 XX 0.00725 0.01050
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41 LI 1 YY 0.00000 0.01050
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42 LI 1 ZZ 0.00000 0.05789
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43 LI 1 XY 0.00000 0.00000
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44 LI 1 XZ 0.00000 0.00000
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45 LI 1 YZ 0.00000 0.00000
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46 LI 1 XXX 0.00000 0.00000
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47 LI 1 YYY 0.00000 0.00000
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48 LI 1 ZZZ 0.00000 0.04337
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49 LI 1 XXY 0.00046 0.00000
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50 LI 1 XXZ 0.00000 0.01050
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51 LI 1 YYX 0.00000 0.00000
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52 LI 1 YYZ 0.00000 0.01050
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53 LI 1 ZZX 0.00000 0.00000
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54 LI 1 ZZY 0.00000 0.00000
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55 LI 1 XYZ 0.00000 0.00000
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56 LI 1 XXX 0.00000 0.00000
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57 LI 1 YYY 0.00000 0.00000
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58 LI 1 ZZZ 0.00000 0.06147
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59 LI 1 XXY -0.00032 0.00000
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60 LI 1 XXZ 0.00000 0.01234
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61 LI 1 YYX 0.00000 0.00000
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62 LI 1 YYZ 0.00000 0.01234
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63 LI 1 ZZX 0.00000 0.00000
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64 LI 1 ZZY 0.00000 0.00000
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65 LI 1 XYZ 0.00000 0.00000
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66 LI 1 XXX 0.00000 0.00000
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67 LI 1 YYY 0.00000 0.00000
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68 LI 1 ZZZ 0.00000 0.06626
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69 LI 1 XXY 0.00202 0.00000
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70 LI 1 XXZ 0.00000 0.01085
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71 LI 1 YYX 0.00000 0.00000
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72 LI 1 YYZ 0.00000 0.01085
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73 LI 1 ZZX 0.00000 0.00000
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74 LI 1 ZZY 0.00000 0.00000
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75 LI 1 XYZ 0.00000 0.00000
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76 LI 1XXXX 0.00000 0.00765
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77 LI 1YYYY 0.00000 0.00765
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78 LI 1ZZZZ 0.00000 0.04854
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79 LI 1XXXY 0.00000 0.00000
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80 LI 1XXXZ -0.00015 0.00000
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81 LI 1YYYX 0.00000 0.00000
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82 LI 1YYYZ 0.00000 0.00000
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83 LI 1ZZZX 0.00000 0.00000
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84 LI 1ZZZY 0.00000 0.00000
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85 LI 1XXYY 0.00000 0.00828
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86 LI 1XXZZ 0.00000 0.01917
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87 LI 1YYZZ 0.00000 0.01917
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88 LI 1XXYZ 0.00000 0.00000
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89 LI 1YYXZ 0.00000 0.00000
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90 LI 1ZZXY 0.00000 0.00000
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91 LI 1XXXX 0.00000 0.00690
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92 LI 1YYYY 0.00000 0.00690
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93 LI 1ZZZZ 0.00000 0.06013
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94 LI 1XXXY 0.00000 0.00000
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95 LI 1XXXZ 0.00040 0.00000
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96 LI 1YYYX 0.00000 0.00000
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97 LI 1YYYZ 0.00000 0.00000
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98 LI 1ZZZX 0.00000 0.00000
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99 LI 1ZZZY 0.00000 0.00000
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100 LI 1XXYY 0.00000 0.00741
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101 LI 1XXZZ 0.00000 0.02107
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102 LI 1YYZZ 0.00000 0.02107
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103 LI 1XXYZ 0.00000 0.00000
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104 LI 1YYXZ 0.00000 0.00000
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105 LI 1ZZXY 0.00000 0.00000
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106 H 2 S 0.02830 0.03894
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107 H 2 S 0.11855 0.06433
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108 H 2 S 0.35730 0.10640
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109 H 2 S 0.52781 0.14890
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110 H 2 S 0.33245 0.13931
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111 H 2 X 0.00000 0.00000
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112 H 2 Y 0.00000 0.00000
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113 H 2 Z 0.00001 0.00001
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114 H 2 X 0.00000 0.00000
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115 H 2 Y 0.00000 0.00000
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116 H 2 Z 0.00005 0.00009
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117 H 2 X 0.00000 0.00000
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118 H 2 Y 0.00000 0.00000
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119 H 2 Z 0.00135 0.00046
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120 H 2 X 0.00000 0.00000
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121 H 2 Y 0.00000 0.00000
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122 H 2 Z 0.00386 0.01277
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123 H 2 XX 0.00000 0.02227
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124 H 2 YY 0.00000 0.02227
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125 H 2 ZZ 0.00000 0.02255
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126 H 2 XY 0.00000 0.00000
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127 H 2 XZ 0.00000 0.00000
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128 H 2 YZ 0.00000 0.00000
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129 H 2 XX 0.00001 0.03517
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130 H 2 YY 0.00000 0.03517
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131 H 2 ZZ 0.00000 0.03805
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132 H 2 XY 0.00000 0.00000
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133 H 2 XZ 0.00000 0.00000
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134 H 2 YZ 0.00000 0.00000
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135 H 2 XX 0.00025 0.05721
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136 H 2 YY 0.00000 0.05721
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137 H 2 ZZ 0.00000 0.06978
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138 H 2 XY 0.00000 0.00000
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139 H 2 XZ 0.00000 0.00000
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140 H 2 YZ 0.00000 0.00000
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141 H 2 XXX 0.00000 0.00000
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142 H 2 YYY 0.00000 0.00000
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143 H 2 ZZZ 0.00000 0.00009
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144 H 2 XXY -0.00000 0.00000
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145 H 2 XXZ 0.00000 0.00004
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146 H 2 YYX 0.00000 0.00000
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147 H 2 YYZ 0.00000 0.00004
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148 H 2 ZZX 0.00000 0.00000
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149 H 2 ZZY 0.00000 0.00000
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150 H 2 XYZ 0.00000 0.00000
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151 H 2 XXX 0.00000 0.00000
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152 H 2 YYY 0.00000 0.00000
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153 H 2 ZZZ 0.00000 0.00128
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154 H 2 XXY 0.00005 0.00000
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155 H 2 XXZ 0.00000 0.00007
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156 H 2 YYX 0.00000 0.00000
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157 H 2 YYZ 0.00000 0.00007
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158 H 2 ZZX 0.00000 0.00000
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159 H 2 ZZY 0.00000 0.00000
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160 H 2 XYZ 0.00000 0.00000
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161 H 2XXXX 0.00000 0.01405
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162 H 2YYYY 0.00000 0.01405
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163 H 2ZZZZ 0.00000 0.01508
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164 H 2XXXY 0.00000 0.00000
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165 H 2XXXZ 0.00000 0.00000
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166 H 2YYYX 0.00000 0.00000
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167 H 2YYYZ 0.00000 0.00000
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168 H 2ZZZX 0.00000 0.00000
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169 H 2ZZZY 0.00000 0.00000
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170 H 2XXYY 0.00000 0.01683
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171 H 2XXZZ 0.00000 0.01729
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172 H 2YYZZ 0.00000 0.01729
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173 H 2XXYZ 0.00000 0.00000
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174 H 2YYXZ 0.00000 0.00000
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175 H 2ZZXY 0.00000 0.00000
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----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
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(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
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1 2
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1 2.2532100
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2 0.3767937 0.9932026
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TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
|
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ATOM MULL.POP. CHARGE LOW.POP. CHARGE
|
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1 LI 2.630004 0.369996 3.032930 -0.032930
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2 H 1.369996 -0.369996 0.967070 0.032930
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MULLIKEN SPHERICAL HARMONIC POPULATIONS
|
|
ATOM S P D F G H I TOTAL
|
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1 LI 2.36 0.24 0.02 0.00 0.00 0.00 0.00 2.63
|
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2 H 1.36 0.01 0.00 0.00 0.00 0.00 0.00 1.37
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-------------------------------
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BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
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-------------------------------
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BOND BOND BOND
|
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ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
|
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1 2 1.595 0.866
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TOTAL BONDED FREE
|
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ATOM VALENCE VALENCE VALENCE
|
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1 LI 0.866 0.866 -0.000
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2 H 0.866 0.866 0.000
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-----------------------------------------
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ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
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-----------------------------------------
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SPIN DENS ALPHA DENS BETA DENS
|
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1 LI 3.0 0.0000000 6.82566 6.82566
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2 H 1.0 0.0000000 0.18124 0.18124
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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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0.000000 0.000000 0.378561 -0.00 (A.U.)
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DX DY DZ /D/ (DEBYE)
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0.000000 0.000000 -5.998423 5.998423
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...... END OF PROPERTY EVALUATION ......
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CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 4.7 ( 0.1 MIN)
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TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 97.33%
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580000 WORDS OF DYNAMIC MEMORY USED
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EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 13 17:38:11 2015
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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: 4.606 + 0.158 = 4.765
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1: 4.783 + 0.132 = 4.916
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2: 4.815 + 0.105 = 4.921
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3: 4.789 + 0.126 = 4.916
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4: 4.807 + 0.109 = 4.917
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5: 4.782 + 0.133 = 4.916
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6: 4.804 + 0.113 = 4.918
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7: 4.795 + 0.121 = 4.917
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8: 6.673 + 0.244 = 6.918
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9: 6.650 + 0.266 = 6.917
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10: 6.631 + 0.287 = 6.919
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11: 6.728 + 0.189 = 6.918
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12: 6.669 + 0.248 = 6.918
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13: 6.712 + 0.204 = 6.917
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14: 6.706 + 0.212 = 6.919
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15: 6.561 + 0.357 = 6.918
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----------------------------------------
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