----- GAMESS execution script ----- This job is running on host ip176-6.tcnw.wku.edu under operating system Linux at Fri Nov 12 13:17:04 CST 2004 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda5 30265084 5740020 22987648 20% / Distributed Data Interface kickoff program. Initiating 2 compute processes on 1 nodes to run the following command: /home/pozharla/ALL-GAMESS/gamess/gamess.01.x Ga10As2V2-M7 ****************************************************** * GAMESS VERSION = 19 MAY 2004 (R4) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN PARALLEL VERSION RUNNING WITH 2 PROCESSORS EXECUTION OF GAMESS BEGUN Fri Nov 12 13:17:06 2004 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=ENERGY ECP=SBKJC $END INPUT CARD> $CONTRL ICHARG=0 MULT=7 COORD=UNIQUE $END INPUT CARD> $CONTRL INTTYP=HONDO ITOL=20 ICUT=9 MAXIT=200 $END INPUT CARD> $SYSTEM TIMLIM=10000 MEMORY=16000000 PARALL=.T. $END INPUT CARD> $SCF DIRSCF=.T. FDIFF=.F. $END INPUT CARD> $SCF EXTRAP=.T. SHIFT=.T. DAMP=.T. SOSCF=.T. $END INPUT CARD> $SCF NCONV=7 $END INPUT CARD> $GUESS GUESS=MOREAD $END INPUT CARD> $DATA INPUT CARD>TITLE: Calculation of the Ground State Energy of Ga10As2V2 INPUT CARD>CN 1 INPUT CARD> INPUT CARD>GA 31.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 5.6532500000 5.6532500000 0.0000000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 2.8266250000 2.8266250000 0.0000000000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 5.6532500000 0.0000000000 5.6532500000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 0.0000000000 5.6532500000 5.6532500000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 2.8266250000 2.8266250000 5.6532500000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 2.8266250000 0.0000000000 2.8266250000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 INPUT CARD> 1 0.2070000000 1.00000000 INPUT CARD> INPUT CARD>GA 31.0 0.0000000000 2.8266250000 2.8266250000 INPUT CARD> SBKJC 0 INPUT CARD> D 1 ..... DONE SETTING UP THE RUN ..... 16000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- TITLE: Calculation of the Ground State Energy of Ga10As2V2 THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z GA 31.0 0.0000000000 0.0000000000 0.0000000000 GA 31.0 10.6830934401 10.6830934401 0.0000000000 GA 31.0 5.3415467200 5.3415467200 0.0000000000 GA 31.0 10.6830934401 0.0000000000 10.6830934401 GA 31.0 0.0000000000 10.6830934401 10.6830934401 GA 31.0 5.3415467200 5.3415467200 10.6830934401 GA 31.0 5.3415467200 0.0000000000 5.3415467200 GA 31.0 0.0000000000 5.3415467200 5.3415467200 GA 31.0 10.6830934401 5.3415467200 5.3415467200 GA 31.0 5.3415467200 10.6830934401 5.3415467200 V 23.0 2.6707733600 2.6707733600 2.6707733600 AS 33.0 2.6707733600 8.0123200801 8.0123200801 AS 33.0 8.0123200801 2.6707733600 8.0123200801 V 23.0 8.0123200801 8.0123200801 2.6707733600 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ GA GA GA GA 1 GA 0.0000000 7.9949028 3.9974514 7.9949028 2 GA 7.9949028 0.0000000 3.9974514 7.9949028 3 GA 3.9974514 3.9974514 0.0000000 6.9237889 4 GA 7.9949028 7.9949028 6.9237889 0.0000000 5 GA 7.9949028 7.9949028 6.9237889 7.9949028 6 GA 6.9237889 6.9237889 5.6532500 3.9974514 7 GA 3.9974514 6.9237889 3.9974514 3.9974514 8 GA 3.9974514 6.9237889 3.9974514 6.9237889 9 GA 6.9237889 3.9974514 3.9974514 3.9974514 10 GA 6.9237889 3.9974514 3.9974514 6.9237889 11 V 2.4479291 * 6.1604864 2.4479291 * 6.1604864 12 AS 6.1604864 6.1604864 4.6874273 6.1604864 13 AS 6.1604864 6.1604864 4.6874273 2.4479291 * 14 V 6.1604864 2.4479291 * 2.4479291 * 6.1604864 GA GA GA GA 1 GA 7.9949028 6.9237889 3.9974514 3.9974514 2 GA 7.9949028 6.9237889 6.9237889 6.9237889 3 GA 6.9237889 5.6532500 3.9974514 3.9974514 4 GA 7.9949028 3.9974514 3.9974514 6.9237889 5 GA 0.0000000 3.9974514 6.9237889 3.9974514 6 GA 3.9974514 0.0000000 3.9974514 3.9974514 7 GA 6.9237889 3.9974514 0.0000000 3.9974514 8 GA 3.9974514 3.9974514 3.9974514 0.0000000 9 GA 6.9237889 3.9974514 3.9974514 5.6532500 10 GA 3.9974514 3.9974514 5.6532500 3.9974514 11 V 6.1604864 4.6874273 2.4479291 * 2.4479291 * 12 AS 2.4479291 * 2.4479291 * 4.6874273 2.4479291 * 13 AS 6.1604864 2.4479291 * 2.4479291 * 4.6874273 14 V 6.1604864 4.6874273 4.6874273 4.6874273 GA GA V AS 1 GA 6.9237889 6.9237889 2.4479291 * 6.1604864 2 GA 3.9974514 3.9974514 6.1604864 6.1604864 3 GA 3.9974514 3.9974514 2.4479291 * 4.6874273 4 GA 3.9974514 6.9237889 6.1604864 6.1604864 5 GA 6.9237889 3.9974514 6.1604864 2.4479291 * 6 GA 3.9974514 3.9974514 4.6874273 2.4479291 * 7 GA 3.9974514 5.6532500 2.4479291 * 4.6874273 8 GA 5.6532500 3.9974514 2.4479291 * 2.4479291 * 9 GA 0.0000000 3.9974514 4.6874273 4.6874273 10 GA 3.9974514 0.0000000 4.6874273 2.4479291 * 11 V 4.6874273 4.6874273 0.0000000 3.9974514 12 AS 4.6874273 2.4479291 * 3.9974514 0.0000000 13 AS 2.4479291 * 4.6874273 3.9974514 3.9974514 14 V 2.4479291 * 2.4479291 * 3.9974514 3.9974514 AS V 1 GA 6.1604864 6.1604864 2 GA 6.1604864 2.4479291 * 3 GA 4.6874273 2.4479291 * 4 GA 2.4479291 * 6.1604864 5 GA 6.1604864 6.1604864 6 GA 2.4479291 * 4.6874273 7 GA 2.4479291 * 4.6874273 8 GA 4.6874273 4.6874273 9 GA 2.4479291 * 2.4479291 * 10 GA 4.6874273 2.4479291 * 11 V 3.9974514 3.9974514 12 AS 3.9974514 3.9974514 13 AS 0.0000000 3.9974514 14 V 3.9974514 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS GA 1 L 1 113.9000000 -0.001710999542 -0.008045997963 1 L 2 9.1550000 -0.823035779806 -0.357431909504 1 L 3 6.6330000 0.458617877302 0.663793831939 1 L 4 2.2780000 1.161816689169 0.713618819324 2 D 5 70.4300000 0.028877021793 2 D 6 21.0500000 0.166253125467 2 D 7 7.4010000 0.427776322833 2 D 8 2.7520000 0.570410430476 3 L 9 0.0746100 1.000000000000 1.000000000000 4 L 10 2.1230000 -0.145506023973 -0.096261005182 4 L 11 0.1939000 1.051147173184 1.017573054778 5 L 12 0.8818000 1.000000000000 1.000000000000 6 D 13 1.0260000 1.000000000000 7 D 14 0.3907000 1.000000000000 8 D 15 0.2070000 1.000000000000 GA 9 L 16 113.9000000 -0.001710999542 -0.008045997963 9 L 17 9.1550000 -0.823035779806 -0.357431909504 9 L 18 6.6330000 0.458617877302 0.663793831939 9 L 19 2.2780000 1.161816689169 0.713618819324 10 D 20 70.4300000 0.028877021793 10 D 21 21.0500000 0.166253125467 10 D 22 7.4010000 0.427776322833 10 D 23 2.7520000 0.570410430476 11 L 24 0.0746100 1.000000000000 1.000000000000 12 L 25 2.1230000 -0.145506023973 -0.096261005182 12 L 26 0.1939000 1.051147173184 1.017573054778 13 L 27 0.8818000 1.000000000000 1.000000000000 14 D 28 1.0260000 1.000000000000 15 D 29 0.3907000 1.000000000000 16 D 30 0.2070000 1.000000000000 GA 17 L 31 113.9000000 -0.001710999542 -0.008045997963 17 L 32 9.1550000 -0.823035779806 -0.357431909504 17 L 33 6.6330000 0.458617877302 0.663793831939 17 L 34 2.2780000 1.161816689169 0.713618819324 18 D 35 70.4300000 0.028877021793 18 D 36 21.0500000 0.166253125467 18 D 37 7.4010000 0.427776322833 18 D 38 2.7520000 0.570410430476 19 L 39 0.0746100 1.000000000000 1.000000000000 20 L 40 2.1230000 -0.145506023973 -0.096261005182 20 L 41 0.1939000 1.051147173184 1.017573054778 21 L 42 0.8818000 1.000000000000 1.000000000000 22 D 43 1.0260000 1.000000000000 23 D 44 0.3907000 1.000000000000 24 D 45 0.2070000 1.000000000000 GA 25 L 46 113.9000000 -0.001710999542 -0.008045997963 25 L 47 9.1550000 -0.823035779806 -0.357431909504 25 L 48 6.6330000 0.458617877302 0.663793831939 25 L 49 2.2780000 1.161816689169 0.713618819324 26 D 50 70.4300000 0.028877021793 26 D 51 21.0500000 0.166253125467 26 D 52 7.4010000 0.427776322833 26 D 53 2.7520000 0.570410430476 27 L 54 0.0746100 1.000000000000 1.000000000000 28 L 55 2.1230000 -0.145506023973 -0.096261005182 28 L 56 0.1939000 1.051147173184 1.017573054778 29 L 57 0.8818000 1.000000000000 1.000000000000 30 D 58 1.0260000 1.000000000000 31 D 59 0.3907000 1.000000000000 32 D 60 0.2070000 1.000000000000 GA 33 L 61 113.9000000 -0.001710999542 -0.008045997963 33 L 62 9.1550000 -0.823035779806 -0.357431909504 33 L 63 6.6330000 0.458617877302 0.663793831939 33 L 64 2.2780000 1.161816689169 0.713618819324 34 D 65 70.4300000 0.028877021793 34 D 66 21.0500000 0.166253125467 34 D 67 7.4010000 0.427776322833 34 D 68 2.7520000 0.570410430476 35 L 69 0.0746100 1.000000000000 1.000000000000 36 L 70 2.1230000 -0.145506023973 -0.096261005182 36 L 71 0.1939000 1.051147173184 1.017573054778 37 L 72 0.8818000 1.000000000000 1.000000000000 38 D 73 1.0260000 1.000000000000 39 D 74 0.3907000 1.000000000000 40 D 75 0.2070000 1.000000000000 GA 41 L 76 113.9000000 -0.001710999542 -0.008045997963 41 L 77 9.1550000 -0.823035779806 -0.357431909504 41 L 78 6.6330000 0.458617877302 0.663793831939 41 L 79 2.2780000 1.161816689169 0.713618819324 42 D 80 70.4300000 0.028877021793 42 D 81 21.0500000 0.166253125467 42 D 82 7.4010000 0.427776322833 42 D 83 2.7520000 0.570410430476 43 L 84 0.0746100 1.000000000000 1.000000000000 44 L 85 2.1230000 -0.145506023973 -0.096261005182 44 L 86 0.1939000 1.051147173184 1.017573054778 45 L 87 0.8818000 1.000000000000 1.000000000000 46 D 88 1.0260000 1.000000000000 47 D 89 0.3907000 1.000000000000 48 D 90 0.2070000 1.000000000000 GA 49 L 91 113.9000000 -0.001710999542 -0.008045997963 49 L 92 9.1550000 -0.823035779806 -0.357431909504 49 L 93 6.6330000 0.458617877302 0.663793831939 49 L 94 2.2780000 1.161816689169 0.713618819324 50 D 95 70.4300000 0.028877021793 50 D 96 21.0500000 0.166253125467 50 D 97 7.4010000 0.427776322833 50 D 98 2.7520000 0.570410430476 51 L 99 0.0746100 1.000000000000 1.000000000000 52 L 100 2.1230000 -0.145506023973 -0.096261005182 52 L 101 0.1939000 1.051147173184 1.017573054778 53 L 102 0.8818000 1.000000000000 1.000000000000 54 D 103 1.0260000 1.000000000000 55 D 104 0.3907000 1.000000000000 56 D 105 0.2070000 1.000000000000 GA 57 L 106 113.9000000 -0.001710999542 -0.008045997963 57 L 107 9.1550000 -0.823035779806 -0.357431909504 57 L 108 6.6330000 0.458617877302 0.663793831939 57 L 109 2.2780000 1.161816689169 0.713618819324 58 D 110 70.4300000 0.028877021793 58 D 111 21.0500000 0.166253125467 58 D 112 7.4010000 0.427776322833 58 D 113 2.7520000 0.570410430476 59 L 114 0.0746100 1.000000000000 1.000000000000 60 L 115 2.1230000 -0.145506023973 -0.096261005182 60 L 116 0.1939000 1.051147173184 1.017573054778 61 L 117 0.8818000 1.000000000000 1.000000000000 62 D 118 1.0260000 1.000000000000 63 D 119 0.3907000 1.000000000000 64 D 120 0.2070000 1.000000000000 GA 65 L 121 113.9000000 -0.001710999542 -0.008045997963 65 L 122 9.1550000 -0.823035779806 -0.357431909504 65 L 123 6.6330000 0.458617877302 0.663793831939 65 L 124 2.2780000 1.161816689169 0.713618819324 66 D 125 70.4300000 0.028877021793 66 D 126 21.0500000 0.166253125467 66 D 127 7.4010000 0.427776322833 66 D 128 2.7520000 0.570410430476 67 L 129 0.0746100 1.000000000000 1.000000000000 68 L 130 2.1230000 -0.145506023973 -0.096261005182 68 L 131 0.1939000 1.051147173184 1.017573054778 69 L 132 0.8818000 1.000000000000 1.000000000000 70 D 133 1.0260000 1.000000000000 71 D 134 0.3907000 1.000000000000 72 D 135 0.2070000 1.000000000000 GA 73 L 136 113.9000000 -0.001710999542 -0.008045997963 73 L 137 9.1550000 -0.823035779806 -0.357431909504 73 L 138 6.6330000 0.458617877302 0.663793831939 73 L 139 2.2780000 1.161816689169 0.713618819324 74 D 140 70.4300000 0.028877021793 74 D 141 21.0500000 0.166253125467 74 D 142 7.4010000 0.427776322833 74 D 143 2.7520000 0.570410430476 75 L 144 0.0746100 1.000000000000 1.000000000000 76 L 145 2.1230000 -0.145506023973 -0.096261005182 76 L 146 0.1939000 1.051147173184 1.017573054778 77 L 147 0.8818000 1.000000000000 1.000000000000 78 D 148 1.0260000 1.000000000000 79 D 149 0.3907000 1.000000000000 80 D 150 0.2070000 1.000000000000 V 81 L 151 48.1600000 -0.004276997007 -0.008006998566 81 L 152 4.6850000 -0.545553618213 -0.265672952421 81 L 153 3.1150000 0.131798907765 0.522943906347 81 L 154 1.0980000 1.218021147610 0.754433864890 82 D 155 33.3600000 0.025529999275 82 D 156 9.3310000 0.140335996017 82 D 157 3.1580000 0.397932988706 82 D 158 1.1130000 0.629026982147 83 D 159 0.3608000 1.000000000000 84 L 160 1.5650000 -0.085425957483 -0.022815994525 84 L 161 0.0940900 1.023583490557 1.003065759322 85 L 162 0.0337000 1.000000000000 1.000000000000 86 L 163 0.3936000 1.000000000000 1.000000000000 87 D 164 0.1007000 1.000000000000 AS 88 L 165 2.7090000 0.121478969081 -0.002920001090 88 L 166 1.5780000 -0.518917867926 -0.095054035483 88 L 167 0.4358000 0.428790890865 0.424682158530 88 L 168 0.1776000 0.808077794330 0.671290250586 89 L 169 0.0698400 1.000000000000 1.000000000000 90 D 170 0.2930000 1.000000000000 AS 91 L 171 2.7090000 0.121478969081 -0.002920001090 91 L 172 1.5780000 -0.518917867926 -0.095054035483 91 L 173 0.4358000 0.428790890865 0.424682158530 91 L 174 0.1776000 0.808077794330 0.671290250586 92 L 175 0.0698400 1.000000000000 1.000000000000 93 D 176 0.2930000 1.000000000000 V 94 L 177 48.1600000 -0.004276997007 -0.008006998566 94 L 178 4.6850000 -0.545553618213 -0.265672952421 94 L 179 3.1150000 0.131798907765 0.522943906347 94 L 180 1.0980000 1.218021147610 0.754433864890 95 D 181 33.3600000 0.025529999275 95 D 182 9.3310000 0.140335996017 95 D 183 3.1580000 0.397932988706 95 D 184 1.1130000 0.629026982147 96 D 185 0.3608000 1.000000000000 97 L 186 1.5650000 -0.085425957483 -0.022815994525 97 L 187 0.0940900 1.023583490557 1.003065759322 98 L 188 0.0337000 1.000000000000 1.000000000000 99 L 189 0.3936000 1.000000000000 1.000000000000 100 D 190 0.1007000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 100 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 496 NUMBER OF ELECTRONS = 422 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 7 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 214 NUMBER OF OCCUPIED ORBITALS (BETA ) = 208 TOTAL NUMBER OF ATOMS = 14 THE NUCLEAR REPULSION ENERGY IS 10274.9916360387 NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS, OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW AFTER REMOVAL OF THE CORE CHARGES. $CONTRL OPTIONS --------------- SCFTYP=ROHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 7 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =SBKJC RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=HONDO QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 16000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 2 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 16000000 WORDS. TIMLIM= 10000.00 MINUTES, OR 6.94 DAYS. PARALL= T BALTYP= NXTVAL KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SBKJC-31" ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -3.87363 1 26.74302 FOR L= 0 COEFF N ZETA 1 4.12472 0 3.46530 2 260.73263 2 9.11130 3 -223.96003 2 7.89329 FOR L= 1 COEFF N ZETA 1 4.20033 0 79.99353 2 127.99139 2 17.39114 PARAMETERS FOR "SBKJC-31" ON ATOM 2 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 3 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 4 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 5 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 6 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 7 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 8 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 9 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-31" ON ATOM 10 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SBKJC-23" ON ATOM 11 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -3.79146 1 12.79659 FOR L= 0 COEFF N ZETA 1 3.43258 0 1.50439 2 178.03957 2 4.27321 3 -156.30605 2 3.84121 FOR L= 1 COEFF N ZETA 1 3.76481 0 30.83720 2 58.96503 2 8.34454 PARAMETERS FOR "SBKJC-33" ON ATOM 12 WITH ZCORE 28 AND LMAX 3 ARE FOR L= 3 COEFF N ZETA 1 -4.77028 1 1.64583 FOR L= 0 COEFF N ZETA 1 13.03398 0 20.76160 2 43.12429 2 2.80084 FOR L= 1 COEFF N ZETA 1 6.44063 0 16.05834 2 28.12117 2 2.29432 FOR L= 2 COEFF N ZETA 1 2.23508 0 1.12086 2 4.60721 2 1.12140 PARAMETERS FOR "SBKJC-33" ON ATOM 13 ARE THE SAME AS ATOM 12 PARAMETERS FOR "SBKJC-23" ON ATOM 14 ARE THE SAME AS ATOM 11 THE ECP RUN REMOVES 176 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 246 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 126 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 120 THE ADJUSTED NUCLEAR REPULSION ENERGY= 3269.2022454382 ECP ANGULAR INTS......... 0.00 SECONDS ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT LEVEL SHIFTING IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS CN , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 496 ..... DONE SETTING UP THE RUN ..... ON NODE 0, STEP CPU TIME = 7.21 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.2 SECONDS, CPU UTILIZATION IS 100.14% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.25 TIME TO DO ECP INTEGRALS= 13.40 ...... END OF ONE-ELECTRON INTEGRALS ...... ON NODE 0, STEP CPU TIME = 13.65 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.6 SECONDS, CPU UTILIZATION IS 96.57% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 126 ORBITALS ARE OCCUPIED ( 98 CORE ORBITALS). 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A 131=A 132=A 133=A 134=A 135=A 136=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 120 ORBITALS ARE OCCUPIED ( 98 CORE ORBITALS). 99=A 100=A 101=A 102=A 103=A 104=A 105=A 106=A 107=A 108=A 109=A 110=A 111=A 112=A 113=A 114=A 115=A 116=A 117=A 118=A 119=A 120=A 121=A 122=A 123=A 124=A 125=A 126=A 127=A 128=A 129=A 130=A ...... END OF INITIAL ORBITAL SELECTION ...... ON NODE 0, STEP CPU TIME = 5.86 TOTAL CPU TIME = 26.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 95.98% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 26.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 95.98% --------------------------- ROHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 3269.2022454382 MAXIT =200 NPUNCH= 2 MULT= 7 EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 2.00E-07 ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 SOSCF WILL OPTIMIZE 47340 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF STEP= 2528480 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=F SCHWARZ INEQUALITY OVERHEAD: 98104 INTEGRALS, T= 0.44 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -2724.710895397 -2724.710895397 0.863229231 0.000000000 0.000000000 1.000000000 -1891305429 7306184 ---------------START SECOND ORDER SCF--------------- 2 1 -2724.586152959 0.124742437 0.539396035 0.093792931 0.000000000 0.000000000 -1894678260 7354676 3 2 -2724.444777053 0.141375906 0.581137427 0.069685116 0.000000000 1.000000000 -1893401246 7338820 4 3 -2724.662141919 -0.217364866 0.373672864 0.057390242 0.000000000 1.000000000 -1894789607 7352296 5 4 -2724.647326283 0.014815635 0.281967587 0.088880621 0.000000000 1.000000000 -1893638282 7344127 6 5 -2724.790040113 -0.142713830 0.330369954 0.046857484 0.000000000 1.000000000 -1895567255 7357894 7 6 -2724.711830212 0.078209901 0.281942068 0.041528938 0.000000000 1.000000000 -1895089521 7356079 8 7 -2724.809134309 -0.097304096 0.359897255 0.039811408 0.000000000 1.000000000 -1896911599 7374671 9 8 -2724.578289301 0.230845007 0.324888549 0.131738078 0.000000000 1.000000000 -1894455233 7349227 10 9 -2724.809015540 -0.230726239 0.569185537 0.036350867 0.000000000 1.000000000 -1896555490 7369355 11 10 -2724.674933592 0.134081949 0.546287850 0.057786746 0.000000000 1.000000000 -1895662111 7360772 12 11 -2724.817924045 -0.142990454 0.309787250 0.032569302 0.000000000 1.000000000 -1896634815 7372875 13 12 -2724.734886725 0.083037320 0.286043209 0.075076076 0.000000000 1.000000000 -1896058617 7364428 14 13 -2724.717210582 0.017676143 0.620415529 0.067303239 0.000000000 1.000000000 -1896208838 7363787 15 14 -2724.627893940 0.089316642 0.407819546 0.047832911 0.000000000 1.000000000 -1894661699 7353759 16 15 -2724.717651200 -0.089757260 0.575116682 0.046678253 0.000000000 1.000000000 -1896231475 7363930 17 16 -2724.595777205 0.121873995 0.591822368 0.102214089 0.000000000 1.000000000 -1894971320 7354067 18 17 -2724.813708620 -0.217931416 0.153701293 0.021557389 0.000000000 1.000000000 -1897042560 7374942 19 18 -2724.833283512 -0.019574892 0.153975227 0.023798859 0.000000000 1.000000000 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0.000000000 1.000000000 -1897762814 7382228 30 29 -2724.812714857 0.048340595 0.096886300 0.046449859 0.000000000 1.000000000 -1897492692 7378900 31 30 -2724.865884634 -0.053169776 0.110402764 0.010801648 0.000000000 1.000000000 -1898092231 7385238 32 31 -2724.841218137 0.024666497 0.073927781 0.023071235 0.000000000 1.000000000 -1897464025 7379629 33 32 -2724.867704991 -0.026486854 0.092109778 0.009449843 0.000000000 1.000000000 -1898056254 7384518 34 33 -2724.829703939 0.038001051 0.082773408 0.031775529 0.000000000 1.000000000 -1897660217 7381274 35 34 -2724.869876238 -0.040172299 0.033021240 0.003457734 0.000000000 1.000000000 -1898160263 7385674 36 35 -2724.866638910 0.003237328 0.023711658 0.008064421 0.000000000 1.000000000 -1898117532 7385214 37 36 -2724.870918773 -0.004279862 0.022770363 0.002168798 0.000000000 1.000000000 -1898214014 7385898 38 37 -2724.870478689 0.000440084 0.015928977 0.004575961 0.000000000 1.000000000 -1898244175 7386186 39 38 -2724.871338493 -0.000859804 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AFTER 86 ITERATIONS -------------------- SPIN SZ = 3.000 S-SQUARED = 12.000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -6.5953 -6.5953 -6.5905 -6.5905 -6.5702 A A A A A 1 GA 1 S -0.000001 -0.000007 -0.000001 0.000000 -0.000022 2 GA 1 X -0.000005 0.000006 -0.000003 0.000002 0.000016 3 GA 1 Y 0.000006 0.000005 -0.000003 -0.000002 -0.000002 4 GA 1 Z 0.000000 -0.000003 0.000007 0.000000 0.000027 5 GA 1 XX 0.000000 0.000000 -0.000002 -0.000002 0.000002 6 GA 1 YY 0.000000 0.000000 -0.000002 0.000002 0.000001 7 GA 1 ZZ 0.000000 0.000000 0.000003 0.000000 0.000002 8 GA 1 XY 0.000000 0.000000 -0.000002 0.000000 0.000005 9 GA 1 XZ -0.000001 -0.000001 -0.000001 -0.000001 -0.000003 10 GA 1 YZ 0.000001 -0.000001 -0.000001 0.000001 0.000001 11 GA 1 S 0.000056 0.000473 0.000725 0.000005 0.000220 12 GA 1 X 0.000009 0.000079 0.000360 0.000088 -0.000349 13 GA 1 Y 0.000009 0.000079 0.000361 -0.000084 -0.000163 14 GA 1 Z 0.000006 0.000050 0.000058 0.000000 -0.000311 15 GA 1 S 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END OF ROHF CALCULATION ...... ON NODE 0, STEP CPU TIME = 51312.83 TOTAL CPU TIME = 51339.6 ( 855.7 MIN) TOTAL WALL CLOCK TIME= 51638.6 SECONDS, CPU UTILIZATION IS 99.42% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -11412.9210076694 TWO ELECTRON ENERGY = 5418.8471352064 NUCLEAR REPULSION ENERGY = 3269.2022454382 ------------------ TOTAL ENERGY = -2724.8716270248 ELECTRON-ELECTRON POTENTIAL ENERGY = 5418.8471352064 NUCLEUS-ELECTRON POTENTIAL ENERGY = -13232.5035274209 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 3269.2022454382 ------------------ TOTAL POTENTIAL ENERGY = -4544.4541467762 TOTAL KINETIC ENERGY = 1819.5825197514 VIRIAL RATIO (V/T) = 2.4975257222 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.000000 0.000000 0.000000 -0.000019 2 0.000000 0.000000 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0.075089 0.001140 0.000856 0.397029 0.058483 4 0.023720 0.443431 0.011978 0.038158 0.013936 5 0.023727 0.443426 0.011979 0.038158 0.013936 6 0.038686 0.025858 0.005685 0.148516 0.804063 7 0.167119 0.010256 0.349619 0.053530 0.085028 8 0.167123 0.010254 0.349627 0.053530 0.085028 9 0.078098 0.008144 0.067250 0.068740 0.116786 10 0.078082 0.008145 0.067251 0.068740 0.116786 11 0.453278 0.177128 0.690439 0.545545 0.162222 12 0.128489 0.367968 0.138225 0.060897 0.210634 13 0.128491 0.367975 0.138221 0.060897 0.210634 14 0.578221 0.129847 0.105658 0.372907 0.107480 121 122 123 124 125 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.113916 0.022036 0.000801 0.008999 0.203918 2 0.117790 0.026130 0.001656 0.018405 0.671385 3 0.380313 0.470486 0.483371 0.117642 0.049964 4 0.000488 0.008678 0.003672 0.007556 0.002027 5 0.000488 0.008678 0.003672 0.007556 0.002027 6 0.009813 0.007800 0.000487 0.051940 0.000766 7 0.056499 0.060153 0.042545 0.243991 0.002951 8 0.056500 0.060153 0.042545 0.243996 0.002951 9 0.022239 0.030550 0.055662 0.043663 0.008822 10 0.022239 0.030549 0.055662 0.043663 0.008822 11 0.112537 0.129774 0.138629 0.143139 0.008960 12 0.002552 0.002685 -0.005253 0.000063 0.000510 13 0.002552 0.002685 -0.005253 0.000063 0.000509 14 0.102075 0.139642 0.181802 0.069324 0.036387 126 1.000000 1 0.626110 2 0.138317 3 0.057524 4 0.002321 5 0.002321 6 0.003419 7 0.027420 8 0.027420 9 0.003714 10 0.003714 11 0.065993 12 0.000419 13 0.000419 14 0.040889 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 GA 0.975780 0.867080 2 GA 0.973684 0.870521 3 GA 1.559299 1.418105 4 GA 0.024742 0.029522 5 GA 0.024742 0.029522 6 GA 0.074224 0.073964 7 GA 0.433560 0.405367 8 GA 0.433566 0.405373 9 GA 0.164650 0.173370 10 GA 0.164649 0.173369 11 V 0.599033 0.788798 12 AS 0.000976 0.031927 13 AS 0.000976 0.031927 14 V 0.570120 0.701157 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 GA 1 S 1.53851 0.74543 2 GA 1 X 1.66856 1.48796 3 GA 1 Y 1.66856 1.48796 4 GA 1 Z 1.67189 1.49247 5 GA 1 XX 0.92561 1.14676 6 GA 1 YY 0.92561 1.14676 7 GA 1 ZZ 0.92624 1.14769 8 GA 1 XY 1.39688 1.32425 9 GA 1 XZ 1.39733 1.32465 10 GA 1 YZ 1.39733 1.32465 11 GA 1 S 0.73846 0.29565 12 GA 1 X 0.14000 0.14351 13 GA 1 Y 0.14000 0.14351 14 GA 1 Z 0.26260 0.23084 15 GA 1 S 1.15690 0.25868 16 GA 1 X 0.15659 0.13499 17 GA 1 Y 0.15659 0.13499 18 GA 1 Z 0.25327 0.22061 19 GA 1 S 0.51849 0.35476 20 GA 1 X 0.33455 0.51388 21 GA 1 Y 0.33455 0.51388 22 GA 1 Z 0.33477 0.51592 23 GA 1 XX 0.36490 0.43908 24 GA 1 YY 0.36490 0.43908 25 GA 1 ZZ 0.36410 0.43766 26 GA 1 XY 0.49499 0.53973 27 GA 1 XZ 0.49459 0.53930 28 GA 1 YZ 0.49459 0.53930 29 GA 1 XX 0.03261 0.22630 30 GA 1 YY 0.03261 0.22630 31 GA 1 ZZ 0.03125 0.22697 32 GA 1 XY 0.10086 0.11350 33 GA 1 XZ 0.10053 0.11333 34 GA 1 YZ 0.10053 0.11333 35 GA 1 XX -0.05517 0.17512 36 GA 1 YY -0.05517 0.17512 37 GA 1 ZZ -0.05071 0.17821 38 GA 1 XY 0.00906 0.03123 39 GA 1 XZ 0.00959 0.03108 40 GA 1 YZ 0.00959 0.03108 41 GA 2 S 1.53850 0.74542 42 GA 2 X 1.66850 1.48787 43 GA 2 Y 1.66850 1.48787 44 GA 2 Z 1.67202 1.49265 45 GA 2 XX 0.92558 1.14672 46 GA 2 YY 0.92558 1.14672 47 GA 2 ZZ 0.92625 1.14772 48 GA 2 XY 1.39688 1.32425 49 GA 2 XZ 1.39737 1.32469 50 GA 2 YZ 1.39737 1.32469 51 GA 2 S 0.74144 0.29618 52 GA 2 X 0.13757 0.14312 53 GA 2 Y 0.13757 0.14312 54 GA 2 Z 0.26004 0.23305 55 GA 2 S 1.15700 0.25866 56 GA 2 X 0.15439 0.13333 57 GA 2 Y 0.15439 0.13333 58 GA 2 Z 0.25709 0.22379 59 GA 2 S 0.51839 0.35476 60 GA 2 X 0.33455 0.51382 61 GA 2 Y 0.33455 0.51382 62 GA 2 Z 0.33477 0.51599 63 GA 2 XX 0.36488 0.43910 64 GA 2 YY 0.36488 0.43910 65 GA 2 ZZ 0.36396 0.43758 66 GA 2 XY 0.49501 0.53974 67 GA 2 XZ 0.49458 0.53929 68 GA 2 YZ 0.49458 0.53929 69 GA 2 XX 0.03225 0.22617 70 GA 2 YY 0.03225 0.22617 71 GA 2 ZZ 0.03117 0.22702 72 GA 2 XY 0.10083 0.11352 73 GA 2 XZ 0.10053 0.11337 74 GA 2 YZ 0.10053 0.11337 75 GA 2 XX -0.05575 0.17499 76 GA 2 YY -0.05575 0.17499 77 GA 2 ZZ -0.05202 0.17817 78 GA 2 XY 0.00932 0.03118 79 GA 2 XZ 0.00969 0.03138 80 GA 2 YZ 0.00969 0.03138 81 GA 3 S 1.53481 0.74121 82 GA 3 X 1.67360 1.49447 83 GA 3 Y 1.67360 1.49447 84 GA 3 Z 1.67245 1.49283 85 GA 3 XX 0.92422 1.14412 86 GA 3 YY 0.92422 1.14412 87 GA 3 ZZ 0.92405 1.14360 88 GA 3 XY 1.39649 1.32363 89 GA 3 XZ 1.39708 1.32430 90 GA 3 YZ 1.39708 1.32430 91 GA 3 S 0.58776 0.22308 92 GA 3 X 0.23807 0.23801 93 GA 3 Y 0.23807 0.23801 94 GA 3 Z 0.26899 0.24332 95 GA 3 S 0.99987 0.21217 96 GA 3 X 0.30297 0.25583 97 GA 3 Y 0.30297 0.25583 98 GA 3 Z 0.26557 0.23492 99 GA 3 S 0.52648 0.35315 100 GA 3 X 0.33414 0.51584 101 GA 3 Y 0.33414 0.51584 102 GA 3 Z 0.33431 0.51480 103 GA 3 XX 0.36515 0.42967 104 GA 3 YY 0.36515 0.42967 105 GA 3 ZZ 0.36594 0.43042 106 GA 3 XY 0.49330 0.53880 107 GA 3 XZ 0.49352 0.53891 108 GA 3 YZ 0.49352 0.53891 109 GA 3 XX 0.03137 0.20110 110 GA 3 YY 0.03137 0.20110 111 GA 3 ZZ 0.03047 0.19857 112 GA 3 XY 0.10336 0.11615 113 GA 3 XZ 0.10186 0.11696 114 GA 3 YZ 0.10186 0.11696 115 GA 3 XX -0.04802 0.14367 116 GA 3 YY -0.04802 0.14367 117 GA 3 ZZ -0.04611 0.14066 118 GA 3 XY 0.01408 0.03838 119 GA 3 XZ 0.01986 0.04208 120 GA 3 YZ 0.01986 0.04208 121 GA 4 S 1.53819 0.74518 122 GA 4 X 1.66883 1.48831 123 GA 4 Y 1.66899 1.48852 124 GA 4 Z 1.66797 1.48721 125 GA 4 XX 0.92588 1.14708 126 GA 4 YY 0.92592 1.14711 127 GA 4 ZZ 0.92562 1.14670 128 GA 4 XY 1.39929 1.32680 129 GA 4 XZ 1.39904 1.32654 130 GA 4 YZ 1.39913 1.32663 131 GA 4 S 0.99164 0.38946 132 GA 4 X 0.07953 0.16661 133 GA 4 Y 0.08445 0.17286 134 GA 4 Z 0.06167 0.14619 135 GA 4 S 1.17279 0.27775 136 GA 4 X 0.16628 0.16702 137 GA 4 Y 0.17066 0.17111 138 GA 4 Z 0.14140 0.14162 139 GA 4 S 0.51298 0.35634 140 GA 4 X 0.33449 0.51309 141 GA 4 Y 0.33450 0.51315 142 GA 4 Z 0.33450 0.51276 143 GA 4 XX 0.36189 0.44169 144 GA 4 YY 0.36188 0.44165 145 GA 4 ZZ 0.36224 0.44226 146 GA 4 XY 0.49463 0.53942 147 GA 4 XZ 0.49480 0.53959 148 GA 4 YZ 0.49478 0.53956 149 GA 4 XX 0.02612 0.23340 150 GA 4 YY 0.02616 0.23318 151 GA 4 ZZ 0.02596 0.23279 152 GA 4 XY 0.10079 0.11512 153 GA 4 XZ 0.10053 0.11491 154 GA 4 YZ 0.10030 0.11496 155 GA 4 XX -0.06483 0.19756 156 GA 4 YY -0.06538 0.19717 157 GA 4 ZZ -0.06991 0.19553 158 GA 4 XY 0.01756 0.04904 159 GA 4 XZ 0.01779 0.04910 160 GA 4 YZ 0.01879 0.04973 161 GA 5 S 1.53819 0.74518 162 GA 5 X 1.66899 1.48852 163 GA 5 Y 1.66883 1.48831 164 GA 5 Z 1.66797 1.48721 165 GA 5 XX 0.92592 1.14711 166 GA 5 YY 0.92588 1.14708 167 GA 5 ZZ 0.92562 1.14670 168 GA 5 XY 1.39929 1.32680 169 GA 5 XZ 1.39913 1.32663 170 GA 5 YZ 1.39904 1.32654 171 GA 5 S 0.99164 0.38946 172 GA 5 X 0.08445 0.17286 173 GA 5 Y 0.07953 0.16661 174 GA 5 Z 0.06167 0.14619 175 GA 5 S 1.17279 0.27775 176 GA 5 X 0.17066 0.17111 177 GA 5 Y 0.16628 0.16702 178 GA 5 Z 0.14140 0.14162 179 GA 5 S 0.51298 0.35634 180 GA 5 X 0.33450 0.51315 181 GA 5 Y 0.33449 0.51309 182 GA 5 Z 0.33450 0.51276 183 GA 5 XX 0.36188 0.44165 184 GA 5 YY 0.36189 0.44169 185 GA 5 ZZ 0.36224 0.44226 186 GA 5 XY 0.49463 0.53942 187 GA 5 XZ 0.49478 0.53956 188 GA 5 YZ 0.49480 0.53959 189 GA 5 XX 0.02616 0.23318 190 GA 5 YY 0.02612 0.23340 191 GA 5 ZZ 0.02596 0.23279 192 GA 5 XY 0.10079 0.11512 193 GA 5 XZ 0.10030 0.11496 194 GA 5 YZ 0.10053 0.11491 195 GA 5 XX -0.06538 0.19717 196 GA 5 YY -0.06483 0.19756 197 GA 5 ZZ -0.06991 0.19553 198 GA 5 XY 0.01756 0.04904 199 GA 5 XZ 0.01879 0.04973 200 GA 5 YZ 0.01779 0.04910 201 GA 6 S 1.53688 0.74360 202 GA 6 X 1.66904 1.48847 203 GA 6 Y 1.66904 1.48847 204 GA 6 Z 1.67309 1.49350 205 GA 6 XX 0.92494 1.14560 206 GA 6 YY 0.92494 1.14560 207 GA 6 ZZ 0.92556 1.14582 208 GA 6 XY 1.39719 1.32463 209 GA 6 XZ 1.39946 1.32692 210 GA 6 YZ 1.39946 1.32692 211 GA 6 S 1.05729 0.31769 212 GA 6 X 0.05001 0.16730 213 GA 6 Y 0.05001 0.16730 214 GA 6 Z 0.23788 0.39889 215 GA 6 S 1.11665 0.25958 216 GA 6 X 0.18359 0.17549 217 GA 6 Y 0.18359 0.17549 218 GA 6 Z 0.27793 0.29669 219 GA 6 S 0.51377 0.35604 220 GA 6 X 0.33425 0.51276 221 GA 6 Y 0.33425 0.51276 222 GA 6 Z 0.33462 0.51401 223 GA 6 XX 0.36021 0.44018 224 GA 6 YY 0.36021 0.44018 225 GA 6 ZZ 0.36035 0.43889 226 GA 6 XY 0.49430 0.53980 227 GA 6 XZ 0.49364 0.53919 228 GA 6 YZ 0.49364 0.53919 229 GA 6 XX 0.01797 0.22674 230 GA 6 YY 0.01797 0.22674 231 GA 6 ZZ 0.02087 0.22271 232 GA 6 XY 0.10516 0.11733 233 GA 6 XZ 0.10300 0.11833 234 GA 6 YZ 0.10300 0.11833 235 GA 6 XX -0.07108 0.18643 236 GA 6 YY -0.07108 0.18643 237 GA 6 ZZ -0.08046 0.18378 238 GA 6 XY 0.01283 0.07476 239 GA 6 XZ 0.02684 0.07464 240 GA 6 YZ 0.02684 0.07464 241 GA 7 S 1.53661 0.74337 242 GA 7 X 1.67130 1.49135 243 GA 7 Y 1.67105 1.49081 244 GA 7 Z 1.66999 1.48964 245 GA 7 XX 0.92552 1.14626 246 GA 7 YY 0.92511 1.14529 247 GA 7 ZZ 0.92496 1.14559 248 GA 7 XY 1.39889 1.32629 249 GA 7 XZ 1.39686 1.32417 250 GA 7 YZ 1.39907 1.32651 251 GA 7 S 0.79392 0.25564 252 GA 7 X 0.12952 0.21333 253 GA 7 Y 0.22027 0.26346 254 GA 7 Z 0.07047 0.16722 255 GA 7 S 1.08064 0.23884 256 GA 7 X 0.24034 0.21411 257 GA 7 Y 0.22385 0.21895 258 GA 7 Z 0.20786 0.18219 259 GA 7 S 0.52121 0.35451 260 GA 7 X 0.33423 0.51394 261 GA 7 Y 0.33451 0.51364 262 GA 7 Z 0.33429 0.51345 263 GA 7 XX 0.36358 0.43549 264 GA 7 YY 0.36488 0.43601 265 GA 7 ZZ 0.36405 0.43606 266 GA 7 XY 0.49372 0.53913 267 GA 7 XZ 0.49407 0.53940 268 GA 7 YZ 0.49383 0.53935 269 GA 7 XX 0.03105 0.21690 270 GA 7 YY 0.03027 0.21393 271 GA 7 ZZ 0.03089 0.21725 272 GA 7 XY 0.10237 0.11763 273 GA 7 XZ 0.10301 0.11608 274 GA 7 YZ 0.10298 0.11819 275 GA 7 XX -0.05992 0.16865 276 GA 7 YY -0.05506 0.16062 277 GA 7 ZZ -0.05654 0.16542 278 GA 7 XY 0.02423 0.05750 279 GA 7 XZ 0.01610 0.05460 280 GA 7 YZ 0.02441 0.06185 281 GA 8 S 1.53661 0.74337 282 GA 8 X 1.67105 1.49081 283 GA 8 Y 1.67130 1.49135 284 GA 8 Z 1.66999 1.48964 285 GA 8 XX 0.92511 1.14529 286 GA 8 YY 0.92552 1.14626 287 GA 8 ZZ 0.92496 1.14559 288 GA 8 XY 1.39889 1.32629 289 GA 8 XZ 1.39907 1.32651 290 GA 8 YZ 1.39686 1.32417 291 GA 8 S 0.79391 0.25564 292 GA 8 X 0.22027 0.26347 293 GA 8 Y 0.12953 0.21334 294 GA 8 Z 0.07047 0.16722 295 GA 8 S 1.08064 0.23884 296 GA 8 X 0.22385 0.21895 297 GA 8 Y 0.24034 0.21411 298 GA 8 Z 0.20786 0.18219 299 GA 8 S 0.52121 0.35451 300 GA 8 X 0.33451 0.51364 301 GA 8 Y 0.33423 0.51394 302 GA 8 Z 0.33429 0.51345 303 GA 8 XX 0.36488 0.43601 304 GA 8 YY 0.36358 0.43549 305 GA 8 ZZ 0.36405 0.43606 306 GA 8 XY 0.49372 0.53913 307 GA 8 XZ 0.49383 0.53935 308 GA 8 YZ 0.49407 0.53940 309 GA 8 XX 0.03027 0.21393 310 GA 8 YY 0.03105 0.21690 311 GA 8 ZZ 0.03089 0.21725 312 GA 8 XY 0.10237 0.11763 313 GA 8 XZ 0.10298 0.11819 314 GA 8 YZ 0.10301 0.11608 315 GA 8 XX -0.05506 0.16062 316 GA 8 YY -0.05992 0.16865 317 GA 8 ZZ -0.05654 0.16542 318 GA 8 XY 0.02423 0.05750 319 GA 8 XZ 0.02441 0.06185 320 GA 8 YZ 0.01610 0.05460 321 GA 9 S 1.53666 0.74345 322 GA 9 X 1.66959 1.48894 323 GA 9 Y 1.67166 1.49187 324 GA 9 Z 1.67052 1.49037 325 GA 9 XX 0.92497 1.14507 326 GA 9 YY 0.92594 1.14694 327 GA 9 ZZ 0.92510 1.14565 328 GA 9 XY 1.39864 1.32605 329 GA 9 XZ 1.39922 1.32668 330 GA 9 YZ 1.39712 1.32442 331 GA 9 S 0.77913 0.25046 332 GA 9 X 0.15500 0.21115 333 GA 9 Y 0.12731 0.20554 334 GA 9 Z 0.08586 0.17087 335 GA 9 S 1.07777 0.23898 336 GA 9 X 0.19047 0.18055 337 GA 9 Y 0.25516 0.22219 338 GA 9 Z 0.22324 0.19398 339 GA 9 S 0.52185 0.35450 340 GA 9 X 0.33443 0.51307 341 GA 9 Y 0.33423 0.51423 342 GA 9 Z 0.33428 0.51382 343 GA 9 XX 0.36567 0.43671 344 GA 9 YY 0.36362 0.43507 345 GA 9 ZZ 0.36466 0.43613 346 GA 9 XY 0.49387 0.53928 347 GA 9 XZ 0.49392 0.53943 348 GA 9 YZ 0.49396 0.53925 349 GA 9 XX 0.03301 0.21434 350 GA 9 YY 0.03305 0.21898 351 GA 9 ZZ 0.03324 0.21625 352 GA 9 XY 0.10261 0.11754 353 GA 9 XZ 0.10253 0.11814 354 GA 9 YZ 0.10248 0.11597 355 GA 9 XX -0.05162 0.15846 356 GA 9 YY -0.05103 0.17430 357 GA 9 ZZ -0.05658 0.16144 358 GA 9 XY 0.02297 0.05475 359 GA 9 XZ 0.02637 0.06222 360 GA 9 YZ 0.01757 0.05359 361 GA10 S 1.53666 0.74345 362 GA10 X 1.67166 1.49187 363 GA10 Y 1.66959 1.48894 364 GA10 Z 1.67052 1.49037 365 GA10 XX 0.92594 1.14694 366 GA10 YY 0.92497 1.14507 367 GA10 ZZ 0.92510 1.14565 368 GA10 XY 1.39864 1.32605 369 GA10 XZ 1.39712 1.32442 370 GA10 YZ 1.39922 1.32668 371 GA10 S 0.77913 0.25046 372 GA10 X 0.12731 0.20554 373 GA10 Y 0.15500 0.21115 374 GA10 Z 0.08586 0.17087 375 GA10 S 1.07777 0.23898 376 GA10 X 0.25516 0.22219 377 GA10 Y 0.19046 0.18055 378 GA10 Z 0.22324 0.19398 379 GA10 S 0.52185 0.35450 380 GA10 X 0.33423 0.51423 381 GA10 Y 0.33443 0.51307 382 GA10 Z 0.33428 0.51382 383 GA10 XX 0.36362 0.43507 384 GA10 YY 0.36567 0.43671 385 GA10 ZZ 0.36466 0.43613 386 GA10 XY 0.49387 0.53928 387 GA10 XZ 0.49396 0.53925 388 GA10 YZ 0.49392 0.53943 389 GA10 XX 0.03305 0.21898 390 GA10 YY 0.03301 0.21434 391 GA10 ZZ 0.03324 0.21625 392 GA10 XY 0.10261 0.11754 393 GA10 XZ 0.10248 0.11597 394 GA10 YZ 0.10253 0.11814 395 GA10 XX -0.05103 0.17430 396 GA10 YY -0.05162 0.15846 397 GA10 ZZ -0.05658 0.16144 398 GA10 XY 0.02297 0.05475 399 GA10 XZ 0.01757 0.05359 400 GA10 YZ 0.02637 0.06222 401 V 11 S 1.50295 0.72039 402 V 11 X 1.60909 1.46644 403 V 11 Y 1.60909 1.46644 404 V 11 Z 1.61045 1.46919 405 V 11 XX 0.10504 0.39288 406 V 11 YY 0.10505 0.39289 407 V 11 ZZ 0.00701 0.29496 408 V 11 XY 0.46100 0.43961 409 V 11 XZ 0.62435 0.59643 410 V 11 YZ 0.62434 0.59643 411 V 11 XX 0.09925 0.13157 412 V 11 YY 0.09925 0.13157 413 V 11 ZZ 0.04733 0.08126 414 V 11 XY 0.32390 0.33306 415 V 11 XZ 0.42024 0.43340 416 V 11 YZ 0.42024 0.43339 417 V 11 S 0.28713 0.15549 418 V 11 X 0.19886 0.22612 419 V 11 Y 0.19886 0.22612 420 V 11 Z 0.22175 0.24220 421 V 11 S 0.03431 0.15015 422 V 11 X 0.11758 0.19166 423 V 11 Y 0.11758 0.19166 424 V 11 Z 0.09500 0.18685 425 V 11 S 0.53220 0.34786 426 V 11 X 0.40059 0.52035 427 V 11 Y 0.40059 0.52035 428 V 11 Z 0.39921 0.52098 429 V 11 XX 0.05026 0.16817 430 V 11 YY 0.05027 0.16817 431 V 11 ZZ 0.04376 0.16370 432 V 11 XY 0.11043 0.19820 433 V 11 XZ 0.13495 0.20006 434 V 11 YZ 0.13495 0.20005 435 AS12 S 1.49455 0.70052 436 AS12 X 1.01958 0.79144 437 AS12 Y 1.01243 0.78634 438 AS12 Z 1.04301 0.81252 439 AS12 S -0.14913 0.20605 440 AS12 X 0.30780 0.31634 441 AS12 Y 0.29945 0.31452 442 AS12 Z 0.27604 0.30399 443 AS12 XX 0.04076 0.17760 444 AS12 YY 0.03771 0.17289 445 AS12 ZZ 0.03364 0.16643 446 AS12 XY 0.01441 0.01463 447 AS12 XZ 0.01727 0.01981 448 AS12 YZ 0.01771 0.02106 449 AS13 S 1.49455 0.70052 450 AS13 X 1.01243 0.78634 451 AS13 Y 1.01958 0.79144 452 AS13 Z 1.04301 0.81252 453 AS13 S -0.14913 0.20605 454 AS13 X 0.29945 0.31452 455 AS13 Y 0.30780 0.31634 456 AS13 Z 0.27604 0.30399 457 AS13 XX 0.03771 0.17289 458 AS13 YY 0.04076 0.17760 459 AS13 ZZ 0.03364 0.16643 460 AS13 XY 0.01441 0.01463 461 AS13 XZ 0.01771 0.02106 462 AS13 YZ 0.01727 0.01981 463 V 14 S 1.50307 0.72059 464 V 14 X 1.61051 1.46829 465 V 14 Y 1.61051 1.46829 466 V 14 Z 1.60628 1.46395 467 V 14 XX 0.10854 0.39500 468 V 14 YY 0.10854 0.39500 469 V 14 ZZ 0.00245 0.29345 470 V 14 XY 0.43234 0.41176 471 V 14 XZ 0.63820 0.60981 472 V 14 YZ 0.63820 0.60981 473 V 14 XX 0.10609 0.13891 474 V 14 YY 0.10609 0.13891 475 V 14 ZZ 0.03439 0.06593 476 V 14 XY 0.30867 0.31838 477 V 14 XZ 0.42960 0.44322 478 V 14 YZ 0.42960 0.44322 479 V 14 S 0.29122 0.15650 480 V 14 X 0.21475 0.23685 481 V 14 Y 0.21475 0.23685 482 V 14 Z 0.18520 0.21213 483 V 14 S 0.01956 0.14902 484 V 14 X 0.11278 0.19149 485 V 14 Y 0.11278 0.19149 486 V 14 Z 0.08178 0.18000 487 V 14 S 0.53258 0.34788 488 V 14 X 0.39944 0.52038 489 V 14 Y 0.39944 0.52038 490 V 14 Z 0.40289 0.52119 491 V 14 XX 0.05843 0.17449 492 V 14 YY 0.05843 0.17449 493 V 14 ZZ 0.02139 0.13536 494 V 14 XY 0.11077 0.19196 495 V 14 XZ 0.14055 0.20621 496 V 14 YZ 0.14055 0.20621 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 20.8537524 2 0.0000071 20.8283764 3 -0.0342626 -0.0290468 20.3265796 4 0.0000179 0.0000234 0.0000150 20.6055751 5 0.0000179 0.0000234 0.0000150 0.0000028 20.6055748 6 -0.0005078 -0.0003449 -0.0034585 0.0066774 0.0066775 7 -0.0498410 -0.0001817 0.0249224 0.0085115 -0.0000597 8 -0.0498407 -0.0001817 0.0249221 -0.0000597 0.0085117 9 -0.0002364 -0.0520666 0.0368894 0.0085997 -0.0000582 10 -0.0002364 -0.0520668 0.0368893 -0.0000582 0.0085997 11 0.1587861 -0.0002789 0.3794275 0.0001142 0.0001142 12 0.0047804 0.0038342 -0.0144854 -0.0006094 0.0792747 13 0.0047804 0.0038342 -0.0144854 0.0792746 -0.0006095 14 -0.0002577 0.1770408 0.4055431 -0.0002366 -0.0002366 6 7 8 9 10 6 21.2399337 7 0.0300878 20.4037388 8 0.0300881 0.0842851 20.4037403 9 0.0152199 0.0069903 -0.0032523 20.2964519 10 0.0152198 -0.0032523 0.0069901 0.0366720 20.2964510 11 0.0208115 0.3380665 0.3380680 0.0133022 0.0133020 12 -0.1963490 -0.0159244 0.0362927 0.0039006 0.1710808 13 -0.1963498 0.0362931 -0.0159246 0.1710804 0.0039006 14 -0.0000522 0.0147262 0.0147261 0.2949385 0.2949386 11 12 13 14 11 12.0746471 12 -0.0603275 5.4791494 13 -0.0603274 0.0219104 5.4791507 14 -0.0188547 -0.0473007 -0.0473008 12.0826862 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 GA 20.886959 0.113041 20.665481 0.334519 2 GA 20.878972 0.121028 20.667372 0.332628 3 GA 21.139465 -0.139465 20.835615 0.164385 4 GA 20.707848 0.292152 20.884696 0.115304 5 GA 20.707848 0.292152 20.884696 0.115304 6 GA 20.967653 0.032347 21.231805 -0.231805 7 GA 20.878363 0.121637 20.872636 0.127364 8 GA 20.878365 0.121635 20.872638 0.127362 9 GA 20.828431 0.171569 20.790668 0.209332 10 GA 20.828430 0.171570 20.790667 0.209333 11 V 13.196851 -0.196851 13.958040 -0.958040 12 AS 5.465227 -0.465227 4.804160 0.195840 13 AS 5.465227 -0.465227 4.804160 0.195840 14 V 13.170360 -0.170360 13.937364 -0.937364 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 11 2.448 0.702 2 3 3.997 0.054 2 14 2.448 0.718 3 7 3.997 0.090 3 8 3.997 0.090 3 9 3.997 0.123 3 10 3.997 0.123 3 11 2.448 0.917 3 14 2.448 1.018 4 13 2.448 0.732 5 12 2.448 0.732 6 7 3.997 0.087 6 8 3.997 0.087 6 9 3.997 0.127 6 10 3.997 0.127 6 12 2.448 0.470 6 13 2.448 0.470 7 8 3.997 0.236 7 9 3.997 0.078 7 11 2.448 0.850 7 13 2.448 0.602 8 10 3.997 0.078 8 11 2.448 0.850 8 12 2.448 0.602 9 10 3.997 0.054 9 11 4.687 0.061 9 13 2.448 0.783 9 14 2.448 0.769 10 11 4.687 0.061 10 12 2.448 0.783 10 14 2.448 0.769 11 14 3.997 0.140 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 GA 1.686 0.808 0.878 2 GA 1.693 0.833 0.860 3 GA 3.274 2.463 0.811 4 GA 0.919 0.919 0.000 5 GA 0.919 0.919 0.000 6 GA 1.513 1.508 0.005 7 GA 2.216 2.089 0.127 8 GA 2.216 2.089 0.127 9 GA 2.121 2.104 0.017 10 GA 2.121 2.104 0.017 11 V 3.753 3.666 0.087 12 AS 2.612 2.612 0.000 13 AS 2.612 2.612 0.000 14 V 3.692 3.593 0.100 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 GA 21.0 0.0000000 0.00000 0.00000 2 GA 21.0 0.0000000 0.00000 0.00000 3 GA 21.0 0.0000001 0.00000 0.00000 4 GA 21.0 0.0000000 0.00000 0.00000 5 GA 21.0 0.0000000 0.00000 0.00000 6 GA 21.0 0.0000000 0.00000 0.00000 7 GA 21.0 0.0000001 0.00000 0.00000 8 GA 21.0 0.0000001 0.00000 0.00000 9 GA 21.0 0.0000001 0.00000 0.00000 10 GA 21.0 0.0000001 0.00000 0.00000 11 V 13.0 0.0000007 0.00002 0.00002 12 AS 5.0 0.0000000 0.00000 0.00000 13 AS 5.0 0.0000000 0.00000 0.00000 14 V 13.0 0.0000006 0.00002 0.00002 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 5.341547 5.341547 5.477656 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.256632 1.256616 3.115788 3.586969 ...... END OF PROPERTY EVALUATION ...... ON NODE 0, STEP CPU TIME = 11.76 TOTAL CPU TIME = 51351.3 ( 855.9 MIN) TOTAL WALL CLOCK TIME= 51650.4 SECONDS, CPU UTILIZATION IS 99.42% 2528480 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat Nov 13 03:37:57 2004 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 51341.690000 + 9.790000 = 51351.480000 1: 51347.880000 + 3.510000 = 51351.390000 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Sat Nov 13 03:38:00 CST 2004 Files used on the master node ip176-6.tcnw.wku.edu were: -rw-rw-r-- 1 pozharla pozharla 3991331 Nov 12 13:17 /tmp/Ga10As2V2-M7.F05 -rw-rw-r-- 1 pozharla pozharla 25047008 Nov 13 03:37 /tmp/Ga10As2V2-M7.F10 0.030u 0.110s 14:20:55.47 0.0% 0+0k 0+0io 6069pf+0w