|
Документ взят из кэша поисковой машины. Адрес
оригинального документа
: http://classic.chem.msu.su/gran/gamess/p4_4_wg_out.html
Дата изменения: Fri Feb 20 01:29:48 2009 Дата индексирования: Mon Oct 1 19:58:15 2012 Кодировка: |
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
D:\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 21:16:10 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 = 2.47 TOTAL CPU TIME = 2.5 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 98.76%
********************
1 ELECTRON INTEGRALS
********************
TIME TO DO ORDINARY INTEGRALS= 0.03
TIME TO DO ECP INTEGRALS= 0.81
TIME TO DO DIPOLE INTEGRALS= 0.02
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.86 TOTAL CPU TIME = 3.3 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.4 SECONDS, CPU UTILIZATION IS 99.08%
-------------
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 = 0.27 TOTAL CPU TIME = 3.6 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 3.6 SECONDS, CPU UTILIZATION IS 99.14%
----------------------
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= 0.01
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 = 3.98 TOTAL CPU TIME = 7.6 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 78.36%
----------------- ---------------------------
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 7.5 SECONDS.
TOTAL NUMBER OF SYMMETRY ADAPTED CSFS = 13860
CPU TIME TO SET UP SYMMETRY, GENERATE CSFS, AND COUPLING CONSTANTS= 10.09
TRANSFORMING INTEGRALS OVER OCCUPIED, UNCANONICAL MCSCF ORBITALS.
SORTING DUPLICATED AO INTEGRAL LIST
AO INTEGRAL FILE 8 READ 1 TIMES, SORTING TIME= 2.16
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= 4.19
NO. DISK READS FOR SUB.MQORD2 = 1
TIME FOR LAST TWO INDEX TRANSFORM= 0.67
CPU TIME TO TRANSFORM INTEGRALS= 7.08
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 = 95.03
*** 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 = 1.36
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= 13.95
NO. DISK READS FOR SUB.MQORD2 = 1
TIME FOR LAST TWO INDEX TRANSFORM= 5.84
CPU TIME TO TRANSFORM INTEGRALS= 19.84
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 = 95.00
*** 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 = 0.91
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 = 16.61
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 = 0.69
EVALUATING PERTURBATION THEORY CORRECTIONS TO HAMILTONIAN ELEMENTS.
EVALUATING MATRIX ELEMENTS BETWEEN STATE 1 AND ALL OTHER STATES.
TIME FOR 0-BODY FORMULAE = 167.53
TIME FOR 1-BODY FORMULAE = 707.92
TIME FOR 2-BODY FORMULAE = 3494.88
TIME FOR 3-BODY FORMULAE = 2278.81
TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 381.42
TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 553.10
TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 832.97
DONE EVALUATING PERTURBATIONS TO STATE 1
TIME FOR PERTURBATION TREATMENT = 8416.80
EVALUATING MATRIX ELEMENTS BETWEEN STATE 2 AND ALL OTHER STATES.
TIME FOR 0-BODY FORMULAE = 167.44
TIME FOR 1-BODY FORMULAE = 708.19
TIME FOR 2-BODY FORMULAE = 3494.75
TIME FOR 3-BODY FORMULAE = 2278.91
TIME FOR 0-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 381.42
TIME FOR 1-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 553.08
TIME FOR 2-BODY FORMULAE INVOLVING 2 EXTERNAL ORBITALS= 832.98
DONE EVALUATING PERTURBATIONS TO STATE 2
TIME FOR PERTURBATION TREATMENT = 8416.94
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 = 17080.34 TOTAL CPU TIME = 17087.9 ( 284.8 MIN)
TOTAL WALL CLOCK TIME= 17150.5 SECONDS, CPU UTILIZATION IS 99.63%
12798812 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jun 28 02:02:01 2006
DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 17061.171000 + 27.000000 = 17088.171000
1: 0.015000 + 0.000000 = 0.015000
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----