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: http://classic.chem.msu.su/gran/gamess/ath_4_wg_out.html
Дата изменения: Sun Feb 22 00:06:28 2009 Дата индексирования: Mon Oct 1 19:59:55 2012 Кодировка: |
Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: C:\WinGAMESS/gamess.06.exe input ****************************************************** * GAMESS VERSION = 22 FEB 2006 (R2) * * 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) * ******************* WINDOWS 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, YURI ALEXEEV, POOJA ARORA, 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, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, JIE SONG, 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 UNIVERSITY OF SOUTHERN DENMARK: 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, MARTA WLOCH, 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 INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN EXECUTION OF GAMESS BEGUN Tue Jun 27 17:19:49 2006 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL runtyp=energy ecp=read scftyp=MCSCF mplevl=2 inttyp=hondo $END INPUT CARD> $SYSTEM TIMLIM=60000 MEMORY=20000000 $END INPUT CARD> $guess guess=moread norb=84 $end INPUT CARD> $drt group=C1 fors=.true. nmcc=20 ndoc=4 nval=6 $end INPUT CARD> $mrmp mrpt=mcqdpt rdvecs=.t. $end INPUT CARD> $mcqdpt kstate(1)=1,1 NMOFZC=4 NMODOC=16 NMOACT=10 INPUT CARD> edshft=0.02 thrgen=1d-12 $end INPUT CARD> $DATA INPUT CARD>120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP INPUT CARD> C1 INPUT CARD> SI 14.0 -0.1882958564 0.5454345205 -0.8238116167 INPUT CARD> S 2 INPUT CARD> 1 1.222000000 -0.5707339000 INPUT CARD> 2 0.2595000000 1.282382600 INPUT CARD> S 1 INPUT CARD> 1 0.9310000000E-01 1.000000000 INPUT CARD> P 2 INPUT CARD> 1 2.580000000 -0.7772500000E-01 INPUT CARD> 2 0.2984000000 1.019787000 INPUT CARD> P 1 INPUT CARD> 1 0.8850000000E-01 1.000000000 INPUT CARD> INPUT CARD> SI 14.0 -2.3991895208 0.5048273110 -0.1689985285 INPUT CARD> S 2 INPUT CARD> 1 1.222000000 -0.5707339000 INPUT CARD> 2 0.2595000000 1.282382600 INPUT CARD> S 1 INPUT CARD> 1 0.9310000000E-01 1.000000000 INPUT CARD> P 2 INPUT CARD> 1 2.580000000 -0.7772500000E-01 INPUT CARD> 2 0.2984000000 1.019787000 INPUT CARD> P 1 INPUT CARD> 1 0.8850000000E-01 1.000000000 INPUT CARD> INPUT CARD> SI 14.0 1.4584708557 1.6762858793 0.5435191844 INPUT CARD> S 2 INPUT CARD> 1 1.222000000 -0.5707339000 INPUT CARD> 2 0.2595000000 1.282382600 INPUT CARD> S 1 INPUT CARD> 1 0.9310000000E-01 1.000000000 INPUT CARD> P 2 INPUT CARD> 1 2.580000000 -0.7772500000E-01 INPUT CARD> 2 0.2984000000 1.019787000 INPUT CARD> P 1 INPUT CARD> 1 0.8850000000E-01 1.000000000 INPUT CARD> INPUT CARD> C 6.0 -3.7078662029 1.4933945525 0.7906903894 INPUT CARD> S 7 INPUT CARD> 1 4233.000000 0.1220000000E-02 INPUT CARD> 2 634.9000000 0.9342000000E-02 ..... DONE SETTING UP THE RUN ..... 20000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- 120.0 MCSCF singlet state 2 start at state 1 opt geom Si3(CH3)4 using HWDZ ECP THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 *** WARNING! ATOM 8 SHELL 33 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 9 SHELL 35 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 10 SHELL 37 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 11 SHELL 39 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 12 SHELL 41 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 13 SHELL 43 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 14 SHELL 45 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 15 SHELL 47 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 16 SHELL 49 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 17 SHELL 51 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 18 SHELL 53 TYPE S HAS NORMALIZATION 0.99999653 *** WARNING! ATOM 19 SHELL 55 TYPE S HAS NORMALIZATION 0.99999653 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z SI 14.0 -0.3558275732 1.0307217880 -1.5567782211 SI 14.0 -4.5338107869 0.9539852889 -0.3193609112 SI 14.0 2.7561102784 3.1677209890 1.0271023276 C 6.0 -7.0068511226 2.8221064958 1.4941881771 C 6.0 -6.0402774426 -2.2393187748 -1.0243929919 C 6.0 1.7405242682 6.5578726897 2.1219017350 C 6.0 5.6922110371 3.5576413805 -1.0436481145 H 1.0 -6.7122768632 2.2814237070 3.4582736197 H 1.0 -6.7747559740 4.8536044310 1.4035644389 H 1.0 -8.9264666054 2.3386521667 0.9729269934 H 1.0 -8.0332267580 -2.0984486480 -1.4865104825 H 1.0 -5.0775891546 -3.2214431184 -2.5360519174 H 1.0 -5.8761698251 -3.3966568181 0.6665016106 H 1.0 5.9420826385 1.9573010363 -2.3010397160 H 1.0 5.4675540055 5.2519806167 -2.1753223478 H 1.0 7.4138850768 3.7517520172 0.0544212963 H 1.0 2.8662800171 7.2503664712 3.6897198615 H 1.0 1.9349047658 7.7946952514 0.5023011928 H 1.0 -0.2109405470 6.5654646431 2.7454576558 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ SI SI SI C 1 SI 0.0000000 2.3061830 * 2.4207972 * 3.9865550 2 SI 2.3061830 * 0.0000000 4.0940860 1.9002375 * 3 SI 2.4207972 * 4.0940860 0.0000000 5.1754789 4 C 3.9865550 1.9002375 * 5.1754789 0.0000000 5 C 3.4817116 1.9053102 * 5.5707349 3.0350768 6 C 3.6844106 4.6353812 1.9603235 * 5.0443264 7 C 3.4792105 5.5971631 1.9124273 * 6.8639778 8 H 4.3353619 2.4121621 * 5.1942048 1.0892241 * 9 H 4.2525805 2.5487088 * 5.1256857 1.0830779 * 10 H 4.7792043 2.5313671 * 6.1977680 1.0832460 * 11 H 4.3873582 2.5337316 * 6.4910139 3.0924004 12 H 3.4021988 2.5181063 * 5.6719392 3.9772653 13 H 3.9251554 2.4651902 * 5.7419352 3.3733347 14 H 3.3915328 5.6668444 2.5207988 * 7.1551834 15 H 3.8201099 5.8436278 2.4793289 * 6.9999646 16 H 4.4390498 6.4964918 2.5368554 * 7.6848271 17 H 4.6311838 5.5621158 2.5799583 * 5.8427630 18 H 3.9329869 5.0010672 2.5022131 * 5.4396095 19 H 3.7104196 4.0842413 2.5543862 * 4.1587678 C C C H 1 SI 3.4817116 3.6844106 3.4792105 4.3353619 2 SI 1.9053102 * 4.6353812 5.5971631 2.4121621 * 3 SI 5.5707349 1.9603235 * 1.9124273 * 5.1942048 4 C 3.0350768 5.0443264 6.8639778 1.0892241 * 5 C 0.0000000 6.4340343 6.9250765 3.3876850 6 C 6.4340343 0.0000000 3.1144193 5.0625354 7 C 6.9250765 3.1144193 0.0000000 7.0156880 8 H 3.3876850 5.0625354 7.0156880 0.0000000 9 H 3.9862187 4.6111516 6.7580231 1.7424198 * 10 H 3.0526324 6.1006279 7.8357240 1.7616802 * 11 H 1.0851675 * 7.1679348 7.8592197 3.5647494 12 H 1.0814459 * 6.7730186 6.7803250 4.3920336 13 H 1.0877762 * 6.6773882 7.1998121 3.3773643 14 H 6.7523182 4.0433008 1.0850790 * 7.3593234 15 H 7.2917935 3.0884300 1.0847414 * 7.2732500 16 H 7.8144853 3.5235342 1.0854710 * 7.7284617 17 H 7.3249248 1.0851266 * 3.5112367 5.7115047 18 H 6.8306056 1.0832789 * 3.1064073 5.6477788 19 H 5.9333291 1.0841155 * 4.0388228 4.1373569 H H H H 1 SI 4.2525805 4.7792043 4.3873582 3.4021988 2 SI 2.5487088 * 2.5313671 * 2.5337316 * 2.5181063 * 3 SI 5.1256857 6.1977680 6.4910139 5.6719392 4 C 1.0830779 * 1.0832460 * 3.0924004 3.9772653 5 C 3.9862187 3.0526324 1.0851675 * 1.0814459 * 6 C 4.6111516 6.1006279 7.1679348 6.7730186 7 C 6.7580231 7.8357240 7.8592197 6.7803250 8 H 1.7424198 * 1.7616802 * 3.5647494 4.3920336 9 H 0.0000000 1.7662389 * 4.0393706 4.8386408 10 H 1.7662389 * 0.0000000 2.7258831 * 4.0315337 11 H 4.0393706 2.7258831 * 0.0000000 1.7629187 * 12 H 4.8386408 4.0315337 1.7629187 * 0.0000000 13 H 4.4089558 3.4413604 1.7529830 * 1.7490713 * 14 H 7.1748054 8.0591114 7.7125989 6.4444097 15 H 6.7527929 7.9480025 8.1427011 7.1611014 16 H 7.5646772 8.6928151 8.7788031 7.6935335 17 H 5.3945085 6.9112812 8.0774180 7.6962839 18 H 4.8879619 6.4368335 7.5059892 7.0949619 19 H 3.6591685 5.2109372 6.5703511 6.4238320 H H H H 1 SI 3.9251554 3.3915328 3.8201099 4.4390498 2 SI 2.4651902 * 5.6668444 5.8436278 6.4964918 3 SI 5.7419352 2.5207988 * 2.4793289 * 2.5368554 * 4 C 3.3733347 7.1551834 6.9999646 7.6848271 5 C 1.0877762 * 6.7523182 7.2917935 7.8144853 6 C 6.6773882 4.0433008 3.0884300 3.5235342 7 C 7.1998121 1.0850790 * 1.0847414 * 1.0854710 * 8 H 3.3773643 7.3593234 7.2732500 7.7284617 9 H 4.4089558 7.1748054 6.7527929 7.5646772 10 H 3.4413604 8.0591114 7.9480025 8.6928151 11 H 1.7529830 * 7.7125989 8.1427011 8.7788031 12 H 1.7490713 * 6.4444097 7.1611014 7.6935335 13 H 0.0000000 7.0430740 7.6968456 7.9921525 14 H 7.0430740 0.0000000 1.7627160 * 1.7498455 * 15 H 7.6968456 1.7627160 * 0.0000000 1.7559316 * 16 H 7.9921525 1.7498455 * 1.7559316 * 0.0000000 17 H 7.4636391 4.5326218 3.5560905 3.5943724 18 H 7.2225660 4.0297939 2.7042291 * 3.6110371 19 H 6.1635122 4.8661870 4.0365027 4.5304688 H H H 1 SI 4.6311838 3.9329869 3.7104196 2 SI 5.5621158 5.0010672 4.0842413 3 SI 2.5799583 * 2.5022131 * 2.5543862 * 4 C 5.8427630 5.4396095 4.1587678 5 C 7.3249248 6.8306056 5.9333291 6 C 1.0851266 * 1.0832789 * 1.0841155 * 7 C 3.5112367 3.1064073 4.0388228 8 H 5.7115047 5.6477788 4.1373569 9 H 5.3945085 4.8879619 3.6591685 10 H 6.9112812 6.4368335 5.2109372 11 H 8.0774180 7.5059892 6.5703511 12 H 7.6962839 7.0949619 6.4238320 13 H 7.4636391 7.2225660 6.1635122 14 H 4.5326218 4.0297939 4.8661870 15 H 3.5560905 2.7042291 * 4.0365027 16 H 3.5943724 3.6110371 4.5304688 17 H 0.0000000 1.7806945 * 1.7414682 * 18 H 1.7806945 * 0.0000000 1.7668032 * 19 H 1.7414682 * 1.7668032 * 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 COEFFICIENT(S) SI 1 S 1 1.2220000 -0.570733903050 1 S 2 0.2595000 1.282382606852 2 S 3 0.0931000 1.000000000000 3 P 4 2.5800000 -0.077724997470 3 P 5 0.2984000 1.019786966807 4 P 6 0.0885000 1.000000000000 SI 5 S 7 1.2220000 -0.570733903050 5 S 8 0.2595000 1.282382606852 6 S 9 0.0931000 1.000000000000 7 P 10 2.5800000 -0.077724997470 7 P 11 0.2984000 1.019786966807 8 P 12 0.0885000 1.000000000000 SI 9 S 13 1.2220000 -0.570733903050 9 S 14 0.2595000 1.282382606852 10 S 15 0.0931000 1.000000000000 11 P 16 2.5800000 -0.077724997470 11 P 17 0.2984000 1.019786966807 12 P 18 0.0885000 1.000000000000 C 13 S 19 4233.0000000 0.001219999687 13 S 20 634.9000000 0.009341997607 13 S 21 146.1000000 0.045451988358 13 S 22 42.5000000 0.154656960385 13 S 23 14.1900000 0.358865908077 13 S 24 5.1480000 0.438631887645 13 S 25 1.9670000 0.145917962623 14 S 26 5.1480000 -0.168366956056 14 S 27 0.4962000 1.060090723318 15 S 28 0.1533000 1.000000000000 16 P 29 18.1600000 0.018538999809 16 P 30 3.9860000 0.115435998814 16 P 31 1.1430000 0.386187996031 16 P 32 0.3594000 0.640113993421 17 P 33 0.1146000 1.000000000000 C 18 S 34 4233.0000000 0.001219999687 18 S 35 634.9000000 0.009341997607 18 S 36 146.1000000 0.045451988358 18 S 37 42.5000000 0.154656960385 18 S 38 14.1900000 0.358865908077 18 S 39 5.1480000 0.438631887645 18 S 40 1.9670000 0.145917962623 19 S 41 5.1480000 -0.168366956056 19 S 42 0.4962000 1.060090723318 20 S 43 0.1533000 1.000000000000 21 P 44 18.1600000 0.018538999809 21 P 45 3.9860000 0.115435998814 21 P 46 1.1430000 0.386187996031 21 P 47 0.3594000 0.640113993421 22 P 48 0.1146000 1.000000000000 C 23 S 49 4233.0000000 0.001219999687 23 S 50 634.9000000 0.009341997607 23 S 51 146.1000000 0.045451988358 23 S 52 42.5000000 0.154656960385 23 S 53 14.1900000 0.358865908077 23 S 54 5.1480000 0.438631887645 23 S 55 1.9670000 0.145917962623 24 S 56 5.1480000 -0.168366956056 24 S 57 0.4962000 1.060090723318 25 S 58 0.1533000 1.000000000000 26 P 59 18.1600000 0.018538999809 26 P 60 3.9860000 0.115435998814 26 P 61 1.1430000 0.386187996031 26 P 62 0.3594000 0.640113993421 27 P 63 0.1146000 1.000000000000 C 28 S 64 4233.0000000 0.001219999687 28 S 65 634.9000000 0.009341997607 28 S 66 146.1000000 0.045451988358 28 S 67 42.5000000 0.154656960385 28 S 68 14.1900000 0.358865908077 28 S 69 5.1480000 0.438631887645 28 S 70 1.9670000 0.145917962623 29 S 71 5.1480000 -0.168366956056 29 S 72 0.4962000 1.060090723318 30 S 73 0.1533000 1.000000000000 31 P 74 18.1600000 0.018538999809 31 P 75 3.9860000 0.115435998814 31 P 76 1.1430000 0.386187996031 31 P 77 0.3594000 0.640113993421 32 P 78 0.1146000 1.000000000000 H 33 S 79 19.2384000 0.032827886137 33 S 80 2.8987000 0.231203198077 33 S 81 0.6535000 0.817223165482 34 S 82 0.1776000 1.000000000000 H 35 S 83 19.2384000 0.032827886137 35 S 84 2.8987000 0.231203198077 35 S 85 0.6535000 0.817223165482 36 S 86 0.1776000 1.000000000000 H 37 S 87 19.2384000 0.032827886137 37 S 88 2.8987000 0.231203198077 37 S 89 0.6535000 0.817223165482 38 S 90 0.1776000 1.000000000000 H 39 S 91 19.2384000 0.032827886137 39 S 92 2.8987000 0.231203198077 39 S 93 0.6535000 0.817223165482 40 S 94 0.1776000 1.000000000000 H 41 S 95 19.2384000 0.032827886137 41 S 96 2.8987000 0.231203198077 41 S 97 0.6535000 0.817223165482 42 S 98 0.1776000 1.000000000000 H 43 S 99 19.2384000 0.032827886137 43 S 100 2.8987000 0.231203198077 43 S 101 0.6535000 0.817223165482 44 S 102 0.1776000 1.000000000000 H 45 S 103 19.2384000 0.032827886137 45 S 104 2.8987000 0.231203198077 45 S 105 0.6535000 0.817223165482 46 S 106 0.1776000 1.000000000000 H 47 S 107 19.2384000 0.032827886137 47 S 108 2.8987000 0.231203198077 47 S 109 0.6535000 0.817223165482 48 S 110 0.1776000 1.000000000000 H 49 S 111 19.2384000 0.032827886137 49 S 112 2.8987000 0.231203198077 49 S 113 0.6535000 0.817223165482 50 S 114 0.1776000 1.000000000000 H 51 S 115 19.2384000 0.032827886137 51 S 116 2.8987000 0.231203198077 51 S 117 0.6535000 0.817223165482 52 S 118 0.1776000 1.000000000000 H 53 S 119 19.2384000 0.032827886137 53 S 120 2.8987000 0.231203198077 53 S 121 0.6535000 0.817223165482 54 S 122 0.1776000 1.000000000000 H 55 S 123 19.2384000 0.032827886137 55 S 124 2.8987000 0.231203198077 55 S 125 0.6535000 0.817223165482 56 S 126 0.1776000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 56 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 84 NUMBER OF ELECTRONS = 78 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 39 NUMBER OF OCCUPIED ORBITALS (BETA ) = 39 TOTAL NUMBER OF ATOMS = 19 THE NUCLEAR REPULSION ENERGY IS 453.7148193584 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=MCSCF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =READ RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 50 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 20000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 20000000 WORDS. TIMLIM= 60000.00 MINUTES, OR 41.67 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F -------------- ECP POTENTIALS -------------- PARAMETERS FOR "SI-ECP " ON ATOM 1 WITH ZCORE 10 AND LMAX 2 ARE FOR L= 2 COEFF N ZETA 1 -10.00000 1 505.31377 2 -84.92361 2 103.22210 3 -30.32994 2 23.45692 4 -12.10490 2 6.75057 5 -1.89454 2 2.16031 FOR L= 0 COEFF N ZETA 1 3.00000 0 689.49107 2 60.52068 1 114.17285 3 201.30861 2 35.74243 4 65.93997 2 9.45296 5 19.03008 2 2.25436 FOR L= 1 COEFF N ZETA 1 5.00000 0 88.93794 2 6.64138 1 76.77735 3 247.59724 2 56.14810 4 129.37154 2 21.18740 5 47.46171 2 6.82773 6 11.73766 2 2.10012 PARAMETERS FOR "SI-ECP " ON ATOM 2 ARE THE SAME AS ATOM 1 PARAMETERS FOR "SI-ECP " ON ATOM 3 ARE THE SAME AS ATOM 1 THE ECP RUN REMOVES 30 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS. NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS = 48 NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS = 24 NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS = 24 THE ADJUSTED NUCLEAR REPULSION ENERGY= 171.9211726550 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = ALDET --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-06 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ MULTIREFERENCE PERTURBATION THEORY CONTROL ------------------------------------------ MRPT=MCQDPT READ CONVERGED MCSCF VECTORS= T ---------------------------- MRMP/MCQDPT INPUT PARAMETERS ---------------------------- # OF ELECTRONS = 48 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 1 # OF STATES = 2 (DIMENSION OF EFFECTIVE HAMILTONIAN) # OF FROZEN CORE ORBITALS = 4 # OF DOUBLY OCCUPIED ORBITALS = 16 # OF ACTIVE ORBITALS = 10 # OF EXTERNAL ORBITALS = 54 # OF FROZEN VIRTUAL ORBITALS = 0 IFORB IROT ISELCT LENGTH MAXCSF MAXERI 1 0 0 4096 2048 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 50 50 80 2 2 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT REFWGT 1.000E-12 1.000E-06-1.000E+00 1.000E-12 1.000E-12 1.000E-06 F NOSYM PARAIO DOORD0 DELSCR 0 T T F INTRUDER STATE FREE TECHNIQUE WILL BE USED, WITH PARAMETERS: 0.020000 (SPIN-FREE) AND 0.000000 (SPIN-ORBIT) (A.U.) THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE 1= 0.500000 2= 0.500000 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 84 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.89 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 67.02% ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO ORDINARY INTEGRALS= 0.03 TIME TO DO ECP INTEGRALS= 0.48 TIME TO DO DIPOLE INTEGRALS= 0.02 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.53 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 75.19% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 84 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. BOTH SET(S). 0 ORBITALS ARE OCCUPIED ( 4 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 73.63% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90952 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 3408 INTEGRALS, T= 0.02 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 139 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 508 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1013 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3572 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 8261 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10726 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =13651 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =10654 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC =13567 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 4605 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =12353 II,JST,KST,LST = 16 1 1 1 NREC = 5 INTLOC = 6930 II,JST,KST,LST = 17 1 1 1 NREC = 7 INTLOC =10131 II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12187 II,JST,KST,LST = 19 1 1 1 NREC = 11 INTLOC =12343 II,JST,KST,LST = 20 1 1 1 NREC = 13 INTLOC = 382 II,JST,KST,LST = 21 1 1 1 NREC = 14 INTLOC = 7644 II,JST,KST,LST = 22 1 1 1 NREC = 19 INTLOC = 6094 II,JST,KST,LST = 23 1 1 1 NREC = 25 INTLOC =14781 II,JST,KST,LST = 24 1 1 1 NREC = 27 INTLOC = 5389 II,JST,KST,LST = 25 1 1 1 NREC = 29 INTLOC = 3895 II,JST,KST,LST = 26 1 1 1 NREC = 31 INTLOC =12407 II,JST,KST,LST = 27 1 1 1 NREC = 39 INTLOC = 3506 II,JST,KST,LST = 28 1 1 1 NREC = 50 INTLOC = 3709 II,JST,KST,LST = 29 1 1 1 NREC = 52 INTLOC = 5237 II,JST,KST,LST = 30 1 1 1 NREC = 55 INTLOC = 1055 II,JST,KST,LST = 31 1 1 1 NREC = 58 INTLOC =11366 II,JST,KST,LST = 32 1 1 1 NREC = 68 INTLOC =14063 II,JST,KST,LST = 33 1 1 1 NREC = 84 INTLOC = 7246 II,JST,KST,LST = 34 1 1 1 NREC = 88 INTLOC =12566 II,JST,KST,LST = 35 1 1 1 NREC = 94 INTLOC =12292 II,JST,KST,LST = 36 1 1 1 NREC = 99 INTLOC =10074 II,JST,KST,LST = 37 1 1 1 NREC = 106 INTLOC = 4877 II,JST,KST,LST = 38 1 1 1 NREC = 111 INTLOC = 3377 II,JST,KST,LST = 39 1 1 1 NREC = 117 INTLOC =10488 II,JST,KST,LST = 40 1 1 1 NREC = 122 INTLOC =11269 II,JST,KST,LST = 41 1 1 1 NREC = 129 INTLOC = 7268 II,JST,KST,LST = 42 1 1 1 NREC = 135 INTLOC = 3336 II,JST,KST,LST = 43 1 1 1 NREC = 143 INTLOC = 648 II,JST,KST,LST = 44 1 1 1 NREC = 149 INTLOC = 7986 II,JST,KST,LST = 45 1 1 1 NREC = 158 INTLOC = 746 II,JST,KST,LST = 46 1 1 1 NREC = 163 INTLOC = 7087 II,JST,KST,LST = 47 1 1 1 NREC = 171 INTLOC = 267 II,JST,KST,LST = 48 1 1 1 NREC = 177 INTLOC = 1176 II,JST,KST,LST = 49 1 1 1 NREC = 185 INTLOC = 2972 II,JST,KST,LST = 50 1 1 1 NREC = 191 INTLOC = 4685 II,JST,KST,LST = 51 1 1 1 NREC = 199 INTLOC = 2965 II,JST,KST,LST = 52 1 1 1 NREC = 206 INTLOC = 2227 II,JST,KST,LST = 53 1 1 1 NREC = 216 INTLOC = 4227 II,JST,KST,LST = 54 1 1 1 NREC = 224 INTLOC =10871 II,JST,KST,LST = 55 1 1 1 NREC = 236 INTLOC = 4918 II,JST,KST,LST = 56 1 1 1 NREC = 246 INTLOC = 7966 SCHWARZ INEQUALITY TEST SKIPPED 565764 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3891183 260 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 4.39 TOTAL CPU TIME = 5.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 72.46% ----------------- --------------------------- MC-QDPT2 (MR-MP2) PROGRAM WRITTEN BY H.NAKANO ----------------- --------------------------- PARALLELIZED BY H.UMEDA --------------------------- ---------------------------- MRMP/MCQDPT INPUT PARAMETERS ---------------------------- # OF ELECTRONS = 48 SPIN MULTIPLICITY = 1 SPATIAL STATE SYMMETRY = 1 # OF STATES = 2 (DIMENSION OF EFFECTIVE HAMILTONIAN) # OF FROZEN CORE ORBITALS = 4 # OF DOUBLY OCCUPIED ORBITALS = 16 # OF ACTIVE ORBITALS = 10 # OF EXTERNAL ORBITALS = 54 # OF FROZEN VIRTUAL ORBITALS = 0 IFORB IROT ISELCT LENGTH MAXCSF MAXERI 1 0 0 4096 2048 4096 MAXROW MDI MXBASE MXTRFR NSOLUT NSTCI NSTOP 200 50 50 80 2 2 100 GENZRO THRCON THRENE THRERI THRGEN THRWGT REFWGT 1.000E-12 1.000E-06-1.000E+00 1.000E-12 1.000E-12 1.000E-06 F NOSYM PARAIO DOORD0 DELSCR 0 T T F INTRUDER STATE FREE TECHNIQUE WILL BE USED, WITH PARAMETERS: 0.020000 (SPIN-FREE) AND 0.000000 (SPIN-ORBIT) (A.U.) THE WEIGHTS OF THE CAS STATES IN THE DENSITY MATRIX AVERAGING ARE 1= 0.500000 2= 0.500000 ***** CPU TIME FOR MQREMO = 0.000 SEC. THE SYMMETRY OF EACH ORBITAL IS 1= 1,A 2= 1,A 3= 1,A 4= 1,A 5= 1,A 6= 1,A 7= 1,A 8= 1,A 9= 1,A 10= 1,A 11= 1,A 12= 1,A 13= 1,A 14= 1,A 15= 1,A 16= 1,A 17= 1,A 18= 1,A 19= 1,A 20= 1,A 21= 1,A 22= 1,A 23= 1,A 24= 1,A 25= 1,A 26= 1,A 27= 1,A 28= 1,A 29= 1,A 30= 1,A 31= 1,A 32= 1,A 33= 1,A 34= 1,A 35= 1,A 36= 1,A 37= 1,A 38= 1,A 39= 1,A 40= 1,A 41= 1,A 42= 1,A 43= 1,A 44= 1,A 45= 1,A 46= 1,A 47= 1,A 48= 1,A 49= 1,A 50= 1,A 51= 1,A 52= 1,A 53= 1,A 54= 1,A 55= 1,A 56= 1,A 57= 1,A 58= 1,A 59= 1,A 60= 1,A 61= 1,A 62= 1,A 63= 1,A 64= 1,A 65= 1,A 66= 1,A 67= 1,A 68= 1,A 69= 1,A 70= 1,A 71= 1,A 72= 1,A 73= 1,A 74= 1,A 75= 1,A 76= 1,A 77= 1,A 78= 1,A 79= 1,A 80= 1,A 81= 1,A 82= 1,A 83= 1,A 84= 1,A THE CORRELATED ORBITALS RUN FROM 5 TO 30 THE ACTIVE ORBITALS RUN FROM 21 TO 30 THE RESULTS OF REARRANGING THE ORBITALS BY SYMMETRY TYPE ARE SYM. 1 2 3 4 5 6 7 8 ----------------------------------------------------------------------- FZC / 1- 4/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ DOC / 5- 20/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ ACT / 21- 30/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ EXT / 31- 84/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ 0- 0/ ----------------------------------------------------------------------- NUMBER OF SPACE ORBITAL PRODUCTS = 6765 MAXIMUM NUMBER OF SPIN FUNCTIONS = 14 TOTAL NUMBER OF CSFS (ALL SYMMETRIES) = 13860 EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR CAS-CI... CAS-CI COUPLING CONSTANTS TOOK 2.2 SECONDS. EVALUATING ONE-PARTICLE COUPLING CONSTANTS FOR PT... PT COUPLING CONSTANTS TOOK 6.8 SECONDS. TOTAL NUMBER OF SYMMETRY ADAPTED CSFS = 13860 CPU TIME TO SET UP SYMMETRY, GENERATE CSFS, AND COUPLING CONSTANTS= 9.22 TRANSFORMING INTEGRALS OVER OCCUPIED, UNCANONICAL MCSCF ORBITALS. SORTING DUPLICATED AO INTEGRAL LIST AO INTEGRAL FILE 8 READ 1 TIMES, SORTING TIME= 3.64 MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS 2 MWORDS THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS 0 MWORDS SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O TIME FOR FIRST TWO INDEX TRANSFORM= 5.63 NO. DISK READS FOR SUB.MQORD2 = 1 TIME FOR LAST TWO INDEX TRANSFORM= 0.92 CPU TIME TO TRANSFORM INTEGRALS= 10.25 SOLVING FOR CAS-CI STATE FUNCTIONS. ########################## ### CAS-CI RESULTS ### ########################## CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ 20 TIMES. STATE # 1 ENERGY = -169.633200773 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.104282 2222000000 3 -0.190976 222+0-0000 14 0.067723 2220020000 17 0.093738 22200+00-0 30 0.852267 22+20-0000 33 -0.070992 22+20000-0 46 -0.176874 22+-020000 51 -0.177245 22+-0+00-0 67 0.066839 22+-000020 117 0.154623 22+00-0020 150 -0.198764 22020+00-0 159 0.063919 2202000020 208 0.073296 220+0-0020 584 0.050251 2++-0-0+-0 8814 -0.064961 02+20-0002 STATE # 2 ENERGY = -169.629878543 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.845889 2222000000 3 -0.174444 222+0-0000 6 -0.064122 222+0000-0 14 0.264789 2220020000 17 0.059078 22200+00-0 26 0.053644 2220000020 30 -0.135046 22+20-0000 33 -0.110366 22+20000-0 46 0.227332 22+-020000 147 0.093995 2202020000 159 0.058182 2202000020 8589 0.061343 0222000002 CPU TIME TO GENERATE REFERENCE CI STATES = 75.81 *** ONE PARTICLE DENSITY MATRIX OVER ACTIVE MO-S *** 1 2 3 4 5 1 1.975171E+00 2 2.064962E-09 1.957785E+00 3 1.479715E-08-1.702975E-07 1.420789E+00 4 -2.249396E-08-3.637873E-08 1.382969E-06 1.740582E+00 5 1.271317E-07-8.596138E-08-4.967805E-07-2.598148E-07 1.196053E-02 6 2.000181E-07 1.753212E-07-2.106431E-06 5.343917E-07-1.407681E-07 7 -1.046685E-07-1.421596E-08-1.431115E-09-7.565988E-08 1.552799E-09 8 -1.767449E-07 5.271899E-07-1.860297E-07-2.428215E-07-1.516292E-08 9 -8.384671E-08-3.713157E-07-2.401677E-06-3.220767E-07 7.761148E-08 10 -1.521078E-08 7.842961E-08-1.889516E-07-1.216295E-07-1.605411E-08 6 7 8 9 10 6 6.843949E-01 7 -7.523467E-08 1.721188E-02 8 1.683382E-07 1.343101E-09 3.976597E-02 9 -1.776390E-06-6.717020E-08-1.144637E-07 1.267817E-01 10 -1.239964E-07 1.238495E-08-3.124478E-09-5.598603E-08 2.555939E-02 OVERLAP OF THE CANONICAL ORBITALS WITH PREVIOUS MO INDEX: 1 1.0000E+00 2 1.0000E+00 3 1.0000E+00 4 1.0000E+00 5 1.0000E+00 6 1.0000E+00 7 1.0000E+00 8 1.0000E+00 9 1.0000E+00 10 1.0000E+00 11 1.0000E+00 12 1.0000E+00 13 1.0000E+00 14 1.0000E+00 15 1.0000E+00 16 1.0000E+00 17 1.0000E+00 18 1.0000E+00 19 1.0000E+00 20 1.0000E+00 21 9.9210E-01 22 9.9465E-01 24 9.7882E-01 23 9.7097E-01 29 6.3410E-01 25 9.9746E-01 27 5.5409E-01 28 7.7563E-01 26 9.9222E-01 30 7.4017E-01 31 1.0000E+00 32 1.0000E+00 33 1.0000E+00 34 1.0000E+00 35 1.0000E+00 36 1.0000E+00 37 1.0000E+00 38 1.0000E+00 39 1.0000E+00 40 1.0000E+00 41 1.0000E+00 42 1.0000E+00 43 1.0000E+00 44 1.0000E+00 45 1.0000E+00 46 1.0000E+00 47 1.0000E+00 48 1.0000E+00 49 1.0000E+00 50 1.0000E+00 51 1.0000E+00 52 1.0000E+00 53 1.0000E+00 54 1.0000E+00 55 1.0000E+00 56 1.0000E+00 57 1.0000E+00 58 1.0000E+00 59 1.0000E+00 60 1.0000E+00 61 1.0000E+00 62 1.0000E+00 63 1.0000E+00 64 1.0000E+00 65 1.0000E+00 66 1.0000E+00 67 1.0000E+00 68 1.0000E+00 69 1.0000E+00 70 1.0000E+00 71 1.0000E+00 72 1.0000E+00 73 1.0000E+00 74 1.0000E+00 75 1.0000E+00 76 1.0000E+00 77 1.0000E+00 78 1.0000E+00 79 1.0000E+00 80 1.0000E+00 81 1.0000E+00 82 1.0000E+00 83 1.0000E+00 84 1.0000E+00 CPU TIME TO CANONICALIZE THE ORBITALS = 1.52 TRANSFORMING INTEGRALS OVER ALL CANONICAL MCSCF ORBITALS. MAXIMUM MEMDDI THAT CAN BE USED IN THE INTEGRAL TRANSFORMATION IS 8 MWORDS THE MEMDDI THAT WILL BE USED IN THE INTEGRAL TRANSFORMATION IS 0 MWORDS SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O TIME FOR FIRST TWO INDEX TRANSFORM= 20.92 NO. DISK READS FOR SUB.MQORD2 = 1 TIME FOR LAST TWO INDEX TRANSFORM= 8.88 CPU TIME TO TRANSFORM INTEGRALS= 29.86 SOLVING FOR CAS-CI STATE FUNCTIONS IN CANONICAL ORBITAL BASIS ########################## ### CAS-CI RESULTS ### ########################## CAS-CI STATES CONVERGED, COUPLING COEFFICIENT FILE 51 WAS READ 20 TIMES. STATE # 1 ENERGY = -169.633200773 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.062473 2222000000 3 -0.353587 222+0-0000 14 -0.118402 2220020000 17 -0.119158 22200+00-0 30 -0.796114 22+20-0000 33 0.055012 22+20000-0 46 -0.132834 22+-020000 51 -0.081702 22+-0+00-0 52 -0.067868 22++0-00-0 117 -0.133300 22+00-0020 142 -0.053915 2202+-0000 147 0.115067 2202020000 150 0.226646 22020+00-0 159 -0.068021 2202000020 208 0.102536 220+0-0020 STATE # 2 ENERGY = -169.629878543 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.857091 2222000000 3 0.087548 222+0-0000 6 0.068218 222+0000-0 14 0.193052 2220020000 17 0.062122 22200+00-0 26 0.056488 2220000020 30 -0.081757 22+20-0000 33 -0.136144 22+20000-0 46 -0.262048 22+-020000 147 0.170452 2202020000 159 0.051735 2202000020 8589 0.051493 0222000002 CPU TIME TO GENERATE REFERENCE CI STATES = 75.87 *** ONE PARTICLE DENSITY MATRIX OVER CANONICAL ORBITALS *** 1 2 3 4 5 1 1.971989E+00 2 3.119778E-03 1.956031E+00 3 3.334800E-03 1.186710E-02 1.431178E+00 4 -2.673460E-02 1.437748E-02 6.088972E-02 1.730255E+00 5 -2.645792E-03 9.153770E-05-1.781328E-02 1.017407E-02 1.900122E-02 6 1.604592E-02-2.534755E-02 3.941672E-02 3.139891E-02 1.316571E-03 7 -2.745272E-05-9.416440E-04-7.726512E-03-6.220901E-03-2.652777E-03 8 4.525933E-03-2.956458E-03-1.806689E-03 1.934496E-03-1.116520E-03 9 2.627912E-03-5.450293E-03-1.574917E-02-3.449032E-02-3.004569E-03 10 8.178903E-05-4.528066E-04 3.064597E-03-4.425035E-03 5.291439E-03 6 7 8 9 10 6 6.872500E-01 7 6.264272E-03 2.559218E-02 8 5.440512E-03-1.121032E-02 3.095563E-02 9 1.704067E-02-8.435395E-03-8.924711E-03 1.267189E-01 10 -3.670859E-03 3.311719E-04 2.211523E-04-1.525927E-03 2.102912E-02 *** ORBITAL ENERGIES OF THE CANONICAL ORBITALS *** DOUBLY OCCUPIED ORBITALS: -1.121668E+01 -1.120853E+01 -1.120516E+01 -1.120451E+01 -9.688890E-01 -9.464299E-01 -9.368803E-01 -8.978398E-01 -6.693561E-01 -5.904452E-01 -5.750234E-01 -5.720365E-01 -5.587042E-01 -5.571107E-01 -5.512627E-01 -5.503228E-01 -5.482857E-01 -5.440029E-01 -4.834825E-01 -4.384042E-01 ACTIVE ORBITALS: -5.292003E-01 -4.051024E-01 -1.797048E-01 -2.493702E-01 3.135470E-01 -8.406163E-02 2.129508E-01 2.308796E-01 7.660491E-02 4.572745E-01 VIRTUAL ORBITALS: 2.135258E-01 2.251271E-01 2.810800E-01 2.894010E-01 2.936381E-01 3.072286E-01 3.171988E-01 3.349982E-01 3.368801E-01 3.420301E-01 3.728793E-01 3.762006E-01 3.944297E-01 4.090678E-01 4.104943E-01 4.250584E-01 4.298674E-01 4.524294E-01 4.612793E-01 4.704664E-01 4.849263E-01 5.065992E-01 5.110123E-01 5.163012E-01 5.278473E-01 5.324933E-01 5.483117E-01 5.538904E-01 5.632131E-01 5.781988E-01 5.870144E-01 6.356436E-01 6.615033E-01 7.020402E-01 7.322625E-01 1.196394E+00 1.241547E+00 1.286693E+00 1.312264E+00 1.337217E+00 1.359405E+00 1.383300E+00 1.397342E+00 1.400643E+00 1.413973E+00 1.422403E+00 1.435994E+00 1.442888E+00 1.457243E+00 1.479079E+00 1.495822E+00 6.784247E+00 9.342932E+00 1.134171E+01 CPU TIME TO GENERATE ORBITAL ENERGIES = 0.97 DISCARDING NEGLIGIBLE GENERATORS STEP ONE: ORIGINAL SPACE PRODUCTS= 6765 REDUCED TO 6765 STEP TWO: NUMBER OF SPACE PRODUCTS= 6765 REDUCED TO 6765 CONDENSED LABELS MADE FOR 13860 CSFS CPU TIME TO REDUCE GENERATORS TO MINIMUM = 14.66 FINISHING SETUP FOR MRMP/MCQDPT CALCULATION. THE FROZEN CORE ENERGY IS -179.1433763107 MAXIMUM MEMDDI THAT CAN BE USED IN THE PERTURBATION CALCULATION IS 2 MWORDS THE MEMDDI THAT WILL BE USED IN THE PERTURBATION CALCULATION IS 0 MWORDS SMALLER AMOUNTS OF DDI MEMORY RUN WITH INCREASED I/O PREPARING TRANSFORMED INTEGRALS FOR PT... TIME FOR FINISHING SETUPS = 1.27 EVALUATING PERTURBATION THEORY CORRECTIONS TO HAMILTONIAN ELEMENTS. EVALUATING MATRIX ELEMENTS BETWEEN STATE 1 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 198.41 TIME FOR 1-BODY FORMULAE = 1191.03 TIME FOR 2-BODY FORMULAE = 5078.25 TIME FOR 3-BODY FORMULAE = 1791.38 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 319.47 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 542.94 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 630.30 DONE EVALUATING PERTURBATIONS TO STATE 1 TIME FOR PERTURBATION TREATMENT = 9751.98 EVALUATING MATRIX ELEMENTS BETWEEN STATE 2 AND ALL OTHER STATES. TIME FOR 0-BODY FORMULAE = 197.72 TIME FOR 1-BODY FORMULAE = 1188.16 TIME FOR 2-BODY FORMULAE = 5073.45 TIME FOR 3-BODY FORMULAE = 1791.30 TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 319.34 TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 542.48 TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 630.23 DONE EVALUATING PERTURBATIONS TO STATE 2 TIME FOR PERTURBATION TREATMENT = 9742.91 MULTICONFIGURATION QUASIDEGENERATE PERTURBATION (MCQDPT) ENERGY FOR 2 STATES ########################### ### MCQDPT2 RESULTS ### ########################### *** EFFECTIVE HAMILTONIAN (AT SECOND ORDER) *** 1 2 1 -1.700702E+02 2 -2.112398E-07-1.700640E+02 *** ZEROTH ORDER ENERGIES *** STATE 0TH ORDER 1 -112.9434034730 2 -113.0390767050 *** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN *** STATE 2ND ORDER 1 E(MRMP2)= -170.0702490828 2 E(MRMP2)= -170.0640241289 THE DIAGONAL ELEMENTS ARE ALMOST THE STATE-SPECIFIC E(MRMP2) CORRECTIONS. HOWEVER, THEY DIFFER SLIGHTLY BECAUSE OF THE USE OF STATE-AVERAGED, RATHER THAN STATE-SPECIFIC CANONICAL ORBITALS. *** MCQDPT2 ENERGIES *** STATE 1ST ORDER 2ND ORDER 1 E(MCSCF)= -169.6332007730 E(MP2)= -170.0702490828 2 E(MCSCF)= -169.6298785426 E(MP2)= -170.0640241289 THE UNPERTURBED CAS-CI STATE(S) WERE PRINTED ABOVE *** PERTURBED MCQDPT STATES *** (FROM DIAGONALIZATION OF 2ND ORDER EFFECTIVE HAMILTONIAN) STATE # 1 ENERGY = -170.070249083 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.062444 2222000000 3 -0.353584 222+0-0000 14 -0.118395 2220020000 17 -0.119156 22200+00-0 30 -0.796117 22+20-0000 33 0.055007 22+20000-0 46 -0.132843 22+-020000 51 -0.081702 22+-0+00-0 52 -0.067869 22++0-00-0 117 -0.133300 22+00-0020 142 -0.053915 2202+-0000 147 0.115073 2202020000 150 0.226646 22020+00-0 159 -0.068019 2202000020 208 0.102535 220+0-0020 STATE # 2 ENERGY = -170.064024129 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 -0.857093 2222000000 3 0.087560 222+0-0000 6 0.068217 222+0000-0 14 0.193056 2220020000 17 0.062127 22200+00-0 26 0.056487 2220000020 30 -0.081730 22+20-0000 33 -0.136146 22+20000-0 46 -0.262043 22+-020000 147 0.170448 2202020000 159 0.051737 2202000020 8589 0.051493 0222000002 ...... END OF MC-QDPT2 (MR-MP2) CALCULATION ...... ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 19714.33 TOTAL CPU TIME = 19720.3 ( 328.7 MIN) TOTAL WALL CLOCK TIME= 19790.9 SECONDS, CPU UTILIZATION IS 99.64% 12798812 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 27 22:49:40 2006 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 19679.109000 + 41.421000 = 19720.530000 1: 0.046000 + 0.015000 = 0.061000 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info -----