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 Fri Jul 14 20:06:58 2006
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL RUNTYP=GRADIENT INTTYP=HONDO ICUT=10 CITYP=CIS ISPHER=1 NPRINT=-5 $END
INPUT CARD> $SYSTEM TIMLIM=60000 MEMORY=100000000 $END
INPUT CARD> $CIS NSTATE=1 CHFSLV=DIIS $END
INPUT CARD> $SCF DIRSCF=.T. $END
INPUT CARD> $DATA
INPUT CARD>Porphyrin CC-PVTZ, AUG-CC on N
INPUT CARD>DNH 2
INPUT CARD>
INPUT CARD>C 6.0 0.6694595766 -4.2394653674 0.0000000000
INPUT CARD> S 8
INPUT CARD> 1 8236.0000000000 0.00053100
INPUT CARD> 2 1235.0000000000 0.00410800
INPUT CARD> 3 280.8000000000 0.02108700
INPUT CARD> 4 79.2700000000 0.08185300
INPUT CARD> 5 25.5900000000 0.23481700
INPUT CARD> 6 8.9970000000 0.43440100
INPUT CARD> 7 3.3190000000 0.34612900
INPUT CARD> 8 0.3643000000 -0.00898300
INPUT CARD> S 8
INPUT CARD> 1 8236.0000000000 -0.00011300
INPUT CARD> 2 1235.0000000000 -0.00087800
INPUT CARD> 3 280.8000000000 -0.00454000
INPUT CARD> 4 79.2700000000 -0.01813300
INPUT CARD> 5 25.5900000000 -0.05576000
INPUT CARD> 6 8.9970000000 -0.12689500
INPUT CARD> 7 3.3190000000 -0.17035200
INPUT CARD> 8 0.3643000000 0.59868400
INPUT CARD> S 1
INPUT CARD> 1 0.9059000000 1.00000000
INPUT CARD> S 1
INPUT CARD> 1 0.1285000000 1.00000000
INPUT CARD> P 3
INPUT CARD> 1 18.7100000000 0.01403100
INPUT CARD> 2 4.1330000000 0.08686600
INPUT CARD> 3 1.2000000000 0.29021600
INPUT CARD> P 1
INPUT CARD> 1 0.3827000000 1.00000000
INPUT CARD> P 1
INPUT CARD> 1 0.1209000000 1.00000000
INPUT CARD> D 1
INPUT CARD> 1 1.0970000000 1.00000000
INPUT CARD> D 1
INPUT CARD> 1 0.3180000000 1.00000000
INPUT CARD> F 1
INPUT CARD> 1 0.7610000000 1.00000000
INPUT CARD>
INPUT CARD>C 6.0 1.0728023002 -2.8385705652 0.0000000000
INPUT CARD> S 8
INPUT CARD> 1 8236.0000000000 0.00053100
INPUT CARD> 2 1235.0000000000 0.00410800
..... DONE SETTING UP THE RUN .....
100000000 WORDS OF MEMORY AVAILABLE
RUN TITLE
---------
Porphyrin CC-PVTZ, AUG-CC on N
THE POINT GROUP OF THE MOLECULE IS DNH
THE ORDER OF THE PRINCIPAL AXIS IS 2
*** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 1 SHELL 5 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 5 SHELL 41 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 5 SHELL 42 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 5 SHELL 45 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 9 SHELL 81 TYPE S HAS NORMALIZATION 4.20152657
*** WARNING! ATOM 13 SHELL 105 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 13 SHELL 106 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 13 SHELL 109 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 17 SHELL 145 TYPE S HAS NORMALIZATION 1.02290806
*** WARNING! ATOM 17 SHELL 146 TYPE S HAS NORMALIZATION 1.72849552
*** WARNING! ATOM 17 SHELL 149 TYPE P HAS NORMALIZATION 2.71351140
*** WARNING! ATOM 19 SHELL 173 TYPE S HAS NORMALIZATION 4.20152657
*** WARNING! ATOM 23 SHELL 197 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 23 SHELL 198 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 23 SHELL 201 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 27 SHELL 237 TYPE S HAS NORMALIZATION 1.02152578
*** WARNING! ATOM 27 SHELL 238 TYPE S HAS NORMALIZATION 1.73798437
*** WARNING! ATOM 27 SHELL 241 TYPE P HAS NORMALIZATION 2.80994848
*** WARNING! ATOM 31 SHELL 277 TYPE S HAS NORMALIZATION 4.20152657
*** WARNING! ATOM 35 SHELL 301 TYPE S HAS NORMALIZATION 1.02290806
*** WARNING! ATOM 35 SHELL 302 TYPE S HAS NORMALIZATION 1.72849552
*** WARNING! ATOM 35 SHELL 305 TYPE P HAS NORMALIZATION 2.71351140
*** WARNING! ATOM 37 SHELL 329 TYPE S HAS NORMALIZATION 4.20152657
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -1.2650951596 8.0114278788 0.0000000000
C 6.0 1.2650951596 8.0114278788 0.0000000000
C 6.0 -1.2650951596 -8.0114278788 0.0000000000
C 6.0 1.2650951596 -8.0114278788 0.0000000000
C 6.0 -2.0273023864 5.3641205650 0.0000000000
C 6.0 2.0273023864 5.3641205650 0.0000000000
C 6.0 -2.0273023864 -5.3641205650 0.0000000000
C 6.0 2.0273023864 -5.3641205650 0.0000000000
H 1.0 -2.5276373155 9.5963909684 0.0000000000
H 1.0 2.5276373155 9.5963909684 0.0000000000
H 1.0 -2.5276373155 -9.5963909684 0.0000000000
H 1.0 2.5276373155 -9.5963909684 0.0000000000
C 6.0 -4.5362409942 4.5810273429 0.0000000000
C 6.0 4.5362409942 4.5810273429 0.0000000000
C 6.0 -4.5362409942 -4.5810273429 0.0000000000
C 6.0 4.5362409942 -4.5810273429 0.0000000000
N 7.0 0.0000000000 3.8445608777 0.0000000000
N 7.0 0.0000000000 -3.8445608777 0.0000000000
H 1.0 5.9618818211 6.0273033011 0.0000000000
H 1.0 -5.9618818211 6.0273033011 0.0000000000
H 1.0 5.9618818211 -6.0273033011 0.0000000000
H 1.0 -5.9618818211 -6.0273033011 0.0000000000
C 6.0 7.9733145649 1.2812875874 0.0000000000
C 6.0 -7.9733145649 1.2812875874 0.0000000000
C 6.0 7.9733145649 -1.2812875874 0.0000000000
C 6.0 -7.9733145649 -1.2812875874 0.0000000000
C 6.0 5.4033911658 2.1148375729 0.0000000000
C 6.0 -5.4033911658 2.1148375729 0.0000000000
C 6.0 5.4033911658 -2.1148375729 0.0000000000
C 6.0 -5.4033911658 -2.1148375729 0.0000000000
H 1.0 9.5777062736 2.5161519916 0.0000000000
H 1.0 -9.5777062736 2.5161519916 0.0000000000
H 1.0 9.5777062736 -2.5161519916 0.0000000000
H 1.0 -9.5777062736 -2.5161519916 0.0000000000
N 7.0 3.9550859934 0.0000000000 0.0000000000
N 7.0 -3.9550859934 0.0000000000 0.0000000000
H 1.0 -2.0717932770 0.0000000000 0.0000000000
H 1.0 2.0717932770 0.0000000000 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C C C C
1 C 0.0000000 1.3389192 * 8.4789307 8.5839950
2 C 1.3389192 * 0.0000000 8.5839950 8.4789307
3 C 8.4789307 8.5839950 0.0000000 1.3389192 *
4 C 8.5839950 8.4789307 1.3389192 * 0.0000000
5 C 1.4578037 * 2.2356168 * 7.0895189 7.2893120
6 C 2.2356168 * 1.4578037 * 7.2893120 7.0895189
7 C 7.0895189 7.2893120 1.4578037 * 2.2356168 *
8 C 7.2893120 7.0895189 2.2356168 * 1.4578037 *
9 H 1.0723018 * 2.1752293 * 9.3415793 9.5313638
10 H 2.1752293 * 1.0723018 * 9.5313638 9.3415793
11 H 9.3415793 9.5313638 1.0723018 * 2.1752293 *
12 H 9.5313638 9.3415793 2.1752293 * 1.0723018 *
13 C 2.5083249 * 3.5664799 6.8848039 7.3367984
14 C 3.5664799 2.5083249 * 7.3367984 6.8848039
15 C 6.8848039 7.3367984 2.5083249 * 3.5664799
16 C 7.3367984 6.8848039 3.5664799 2.5083249 *
17 N 2.3043981 * 2.3043981 * 6.3095358 6.3095358
18 N 6.3095358 6.3095358 2.3043981 * 2.3043981 *
19 H 3.9658630 2.6981064 * 8.3555591 7.8337141
20 H 2.6981064 * 3.9658630 7.8337141 8.3555591
21 H 8.3555591 7.8337141 3.9658630 2.6981064 *
22 H 7.8337141 8.3555591 2.6981064 * 3.9658630
23 C 6.0484520 5.0284369 6.9340955 6.0649062
24 C 5.0284369 6.0484520 6.0649062 6.9340955
25 C 6.9340955 6.0649062 6.0484520 5.0284369
26 C 6.0649062 6.9340955 5.0284369 6.0484520
27 C 4.7105243 3.8121068 6.4161506 5.7887915
28 C 3.8121068 4.7105243 5.7887915 6.4161506
29 C 6.4161506 5.7887915 4.7105243 3.8121068
30 C 5.7887915 6.4161506 3.8121068 4.7105243
31 H 6.4325930 5.2731540 7.9973422 7.0982662
32 H 5.2731540 6.4325930 7.0982662 7.9973422
33 H 7.9973422 7.0982662 6.4325930 5.2731540
34 H 7.0982662 7.9973422 5.2731540 6.4325930
35 N 5.0600323 4.4720652 5.0600323 4.4720652
36 N 4.4720652 5.0600323 4.4720652 5.0600323
37 H 4.2609035 4.5925086 4.2609035 4.5925086
38 H 4.5925086 4.2609035 4.5925086 4.2609035
C C C C
1 C 1.4578037 * 2.2356168 * 7.0895189 7.2893120
2 C 2.2356168 * 1.4578037 * 7.2893120 7.0895189
3 C 7.0895189 7.2893120 1.4578037 * 2.2356168 *
4 C 7.2893120 7.0895189 2.2356168 * 1.4578037 *
5 C 0.0000000 2.1456046 * 5.6771411 6.0690650
6 C 2.1456046 * 0.0000000 6.0690650 5.6771411
7 C 5.6771411 6.0690650 0.0000000 2.1456046 *
8 C 6.0690650 5.6771411 2.1456046 * 0.0000000
9 H 2.2552171 * 3.2902567 7.9211885 8.2755672
10 H 3.2902567 2.2552171 * 8.2755672 7.9211885
11 H 7.9211885 8.2755672 2.2552171 * 3.2902567
12 H 8.2755672 7.9211885 3.2902567 2.2552171 *
13 C 1.3908413 * 3.4979111 5.4276341 6.3055654
14 C 3.4979111 1.3908413 * 6.3055654 5.4276341
15 C 5.4276341 6.3055654 1.3908413 * 3.4979111
16 C 6.3055654 5.4276341 3.4979111 1.3908413 *
17 N 1.3407117 * 1.3407117 * 4.9897169 4.9897169
18 N 4.9897169 4.9897169 1.3407117 * 1.3407117 *
19 H 4.2422353 2.1114588 * 7.3628240 6.3775289
20 H 2.1114588 * 4.2422353 6.3775289 7.3628240
21 H 7.3628240 6.3775289 4.2422353 2.1114588 *
22 H 6.3775289 7.3628240 2.1114588 * 4.2422353
23 C 5.7161398 3.8168534 6.3539577 4.7187810
24 C 3.8168534 5.7161398 4.7187810 6.3539577
25 C 6.3539577 4.7187810 5.7161398 3.8168534
26 C 4.7187810 6.3539577 3.8168534 5.7161398
27 C 4.2916584 2.4795676 * 5.5789946 4.3422465
28 C 2.4795676 * 4.2916584 4.3422465 5.5789946
29 C 5.5789946 4.3422465 4.2916584 2.4795676 *
30 C 4.3422465 5.5789946 2.4795676 * 4.2916584
31 H 6.3233283 4.2702841 7.4231124 5.7752441
32 H 4.2702841 6.3233283 5.7752441 7.4231124
33 H 7.4231124 5.7752441 6.3233283 4.2702841
34 H 5.7752441 7.4231124 4.2702841 6.3233283
35 N 4.2519897 3.0163168 4.2519897 3.0163168
36 N 3.0163168 4.2519897 3.0163168 4.2519897
37 H 2.8386682 * 3.5724903 2.8386682 * 3.5724903
38 H 3.5724903 2.8386682 * 3.5724903 2.8386682 *
H H H H
1 C 1.0723018 * 2.1752293 * 9.3415793 9.5313638
2 C 2.1752293 * 1.0723018 * 9.5313638 9.3415793
3 C 9.3415793 9.5313638 1.0723018 * 2.1752293 *
4 C 9.5313638 9.3415793 2.1752293 * 1.0723018 *
5 C 2.2552171 * 3.2902567 7.9211885 8.2755672
6 C 3.2902567 2.2552171 * 8.2755672 7.9211885
7 C 7.9211885 8.2755672 2.2552171 * 3.2902567
8 C 8.2755672 7.9211885 3.2902567 2.2552171 *
9 H 0.0000000 2.6751363 * 10.1563836 10.5027844
10 H 2.6751363 * 0.0000000 10.5027844 10.1563836
11 H 10.1563836 10.5027844 0.0000000 2.6751363 *
12 H 10.5027844 10.1563836 2.6751363 * 0.0000000
13 C 2.8589464 * 4.5844054 7.5772875 8.3820334
14 C 4.5844054 2.8589464 * 8.3820334 7.5772875
15 C 7.5772875 8.3820334 2.8589464 * 4.5844054
16 C 8.3820334 7.5772875 4.5844054 2.8589464 *
17 N 3.3246695 3.3246695 7.2373214 7.2373214
18 N 7.2373214 7.2373214 3.3246695 3.3246695
19 H 4.8733266 2.6210263 * 9.4094167 8.4650806
20 H 2.6210263 * 4.8733266 8.4650806 9.4094167
21 H 9.4094167 8.4650806 4.8733266 2.6210263 *
22 H 8.4650806 9.4094167 2.6210263 * 4.8733266
23 C 7.0880312 5.2598287 8.0008009 6.4372687
24 C 5.2598287 7.0880312 6.4372687 8.0008009
25 C 8.0008009 6.4372687 7.0880312 5.2598287
26 C 6.4372687 8.0008009 5.2598287 7.0880312
27 C 5.7696061 4.2414671 7.4847083 6.3814220
28 C 4.2414671 5.7696061 6.3814220 7.4847083
29 C 7.4847083 6.3814220 5.7696061 4.2414671
30 C 6.3814220 7.4847083 4.2414671 5.7696061
31 H 7.4211167 5.2873588 9.0619660 7.4163615
32 H 5.2873588 7.4211167 7.4163615 9.0619660
33 H 9.0619660 7.4163615 7.4211167 5.2873588
34 H 7.4163615 9.0619660 5.2873588 7.4211167
35 N 6.1283300 5.1340647 6.1283300 5.1340647
36 N 5.1340647 6.1283300 5.1340647 6.1283300
37 H 5.0839178 5.6313381 5.0839178 5.6313381
38 H 5.6313381 5.0839178 5.6313381 5.0839178
C C C C
1 C 2.5083249 * 3.5664799 6.8848039 7.3367984
2 C 3.5664799 2.5083249 * 7.3367984 6.8848039
3 C 6.8848039 7.3367984 2.5083249 * 3.5664799
4 C 7.3367984 6.8848039 3.5664799 2.5083249 *
5 C 1.3908413 * 3.4979111 5.4276341 6.3055654
6 C 3.4979111 1.3908413 * 6.3055654 5.4276341
7 C 5.4276341 6.3055654 1.3908413 * 3.4979111
8 C 6.3055654 5.4276341 3.4979111 1.3908413 *
9 H 2.8589464 * 4.5844054 7.5772875 8.3820334
10 H 4.5844054 2.8589464 * 8.3820334 7.5772875
11 H 7.5772875 8.3820334 2.8589464 * 4.5844054
12 H 8.3820334 7.5772875 4.5844054 2.8589464 *
13 C 0.0000000 4.8009511 4.8483509 6.8231692
14 C 4.8009511 0.0000000 6.8231692 4.8483509
15 C 4.8483509 6.8231692 0.0000000 4.8009511
16 C 6.8231692 4.8483509 4.8009511 0.0000000
17 N 2.4319057 * 2.4319057 * 5.0637595 5.0637595
18 N 5.0637595 5.0637595 2.4319057 * 2.4319057 *
19 H 5.6078383 1.0746554 * 7.8978222 5.6641530
20 H 1.0746554 * 5.6078383 5.6641530 7.8978222
21 H 7.8978222 5.6641530 5.6078383 1.0746554 *
22 H 5.6641530 7.8978222 1.0746554 * 5.6078383
23 C 6.8461971 2.5213370 * 7.3106123 3.5960781
24 C 2.5213370 * 6.8461971 3.5960781 7.3106123
25 C 7.3106123 3.5960781 6.8461971 2.5213370 *
26 C 3.5960781 7.3106123 2.5213370 * 6.8461971
27 C 5.4193119 1.3833751 * 6.3419833 3.5728893
28 C 1.3833751 * 5.4193119 3.5728893 6.3419833
29 C 6.3419833 3.5728893 5.4193119 1.3833751 *
30 C 3.5728893 6.3419833 1.3833751 * 5.4193119
31 H 7.5482867 2.8829275 * 8.3598862 4.6067707
32 H 2.8829275 * 7.5482867 4.6067707 8.3598862
33 H 8.3598862 4.6067707 7.5482867 2.8829275 *
34 H 4.6067707 8.3598862 2.8829275 * 7.5482867
35 N 5.1056266 2.4436047 * 5.1056266 2.4436047 *
36 N 2.4436047 * 5.1056266 2.4436047 * 5.1056266
37 H 2.7527043 * 4.2549250 2.7527043 * 4.2549250
38 H 4.2549250 2.7527043 * 4.2549250 2.7527043 *
N N H H
1 C 2.3043981 * 6.3095358 3.9658630 2.6981064 *
2 C 2.3043981 * 6.3095358 2.6981064 * 3.9658630
3 C 6.3095358 2.3043981 * 8.3555591 7.8337141
4 C 6.3095358 2.3043981 * 7.8337141 8.3555591
5 C 1.3407117 * 4.9897169 4.2422353 2.1114588 *
6 C 1.3407117 * 4.9897169 2.1114588 * 4.2422353
7 C 4.9897169 1.3407117 * 7.3628240 6.3775289
8 C 4.9897169 1.3407117 * 6.3775289 7.3628240
9 H 3.3246695 7.2373214 4.8733266 2.6210263 *
10 H 3.3246695 7.2373214 2.6210263 * 4.8733266
11 H 7.2373214 3.3246695 9.4094167 8.4650806
12 H 7.2373214 3.3246695 8.4650806 9.4094167
13 C 2.4319057 * 5.0637595 5.6078383 1.0746554 *
14 C 2.4319057 * 5.0637595 1.0746554 * 5.6078383
15 C 5.0637595 2.4319057 * 7.8978222 5.6641530
16 C 5.0637595 2.4319057 * 5.6641530 7.8978222
17 N 0.0000000 4.0689083 3.3596879 3.3596879
18 N 4.0689083 0.0000000 6.1027178 6.1027178
19 H 3.3596879 6.1027178 0.0000000 6.3097844
20 H 3.3596879 6.1027178 6.3097844 0.0000000
21 H 6.1027178 3.3596879 6.3790236 8.9724758
22 H 6.1027178 3.3596879 8.9724758 6.3790236
23 C 4.4319697 5.0159770 2.7277292 * 7.7901355
24 C 4.4319697 5.0159770 7.7901355 2.7277292 *
25 C 5.0159770 4.4319697 4.0113368 8.3268558
26 C 5.0159770 4.4319697 8.3268558 4.0113368
27 C 3.0022860 4.2568705 2.0913752 * 6.3606317
28 C 3.0022860 4.2568705 6.3606317 2.0913752 *
29 C 4.2568705 3.0022860 4.3187598 7.3983425
30 C 4.2568705 3.0022860 7.3983425 4.3187598
31 H 5.1168219 6.0841837 2.6670938 * 8.4304925
32 H 5.1168219 6.0841837 8.4304925 2.6670938 *
33 H 6.0841837 5.1168219 4.9092368 9.3840514
34 H 6.0841837 5.1168219 9.3840514 4.9092368
35 N 2.9188025 * 2.9188025 * 3.3616551 6.1410703
36 N 2.9188025 * 2.9188025 * 6.1410703 3.3616551
37 H 2.3110556 * 2.3110556 * 5.3146976 3.7961294
38 H 2.3110556 * 2.3110556 * 3.7961294 5.3146976
H H C C
1 C 8.3555591 7.8337141 6.0484520 5.0284369
2 C 7.8337141 8.3555591 5.0284369 6.0484520
3 C 3.9658630 2.6981064 * 6.9340955 6.0649062
4 C 2.6981064 * 3.9658630 6.0649062 6.9340955
5 C 7.3628240 6.3775289 5.7161398 3.8168534
6 C 6.3775289 7.3628240 3.8168534 5.7161398
7 C 4.2422353 2.1114588 * 6.3539577 4.7187810
8 C 2.1114588 * 4.2422353 4.7187810 6.3539577
9 H 9.4094167 8.4650806 7.0880312 5.2598287
10 H 8.4650806 9.4094167 5.2598287 7.0880312
11 H 4.8733266 2.6210263 * 8.0008009 6.4372687
12 H 2.6210263 * 4.8733266 6.4372687 8.0008009
13 C 7.8978222 5.6641530 6.8461971 2.5213370 *
14 C 5.6641530 7.8978222 2.5213370 * 6.8461971
15 C 5.6078383 1.0746554 * 7.3106123 3.5960781
16 C 1.0746554 * 5.6078383 3.5960781 7.3106123
17 N 6.1027178 6.1027178 4.4319697 4.4319697
18 N 3.3596879 3.3596879 5.0159770 5.0159770
19 H 6.3790236 8.9724758 2.7277292 * 7.7901355
20 H 8.9724758 6.3790236 7.7901355 2.7277292 *
21 H 0.0000000 6.3097844 4.0113368 8.3268558
22 H 6.3097844 0.0000000 8.3268558 4.0113368
23 C 4.0113368 8.3268558 0.0000000 8.4385933
24 C 8.3268558 4.0113368 8.4385933 0.0000000
25 C 2.7277292 * 7.7901355 1.3560565 * 8.5468560
26 C 7.7901355 2.7277292 * 8.5468560 1.3560565 *
27 C 4.3187598 7.3983425 1.4296908 * 7.0923781
28 C 7.3983425 4.3187598 7.0923781 1.4296908 *
29 C 2.0913752 * 6.3606317 2.2537095 * 7.3032197
30 C 6.3606317 2.0913752 * 7.3032197 2.2537095 *
31 H 4.9092368 9.3840514 1.0713667 * 9.3105609
32 H 9.3840514 4.9092368 9.3105609 1.0713667 *
33 H 2.6670938 * 8.4304925 2.1815084 * 9.5025100
34 H 8.4304925 2.6670938 * 9.5025100 2.1815084 *
35 N 3.3616551 6.1410703 2.2318397 * 6.3485489
36 N 6.1410703 3.3616551 6.3485489 2.2318397 *
37 H 5.3146976 3.7961294 5.3587105 3.1957071
38 H 3.7961294 5.3146976 3.1957071 5.3587105
C C C C
1 C 6.9340955 6.0649062 4.7105243 3.8121068
2 C 6.0649062 6.9340955 3.8121068 4.7105243
3 C 6.0484520 5.0284369 6.4161506 5.7887915
4 C 5.0284369 6.0484520 5.7887915 6.4161506
5 C 6.3539577 4.7187810 4.2916584 2.4795676 *
6 C 4.7187810 6.3539577 2.4795676 * 4.2916584
7 C 5.7161398 3.8168534 5.5789946 4.3422465
8 C 3.8168534 5.7161398 4.3422465 5.5789946
9 H 8.0008009 6.4372687 5.7696061 4.2414671
10 H 6.4372687 8.0008009 4.2414671 5.7696061
11 H 7.0880312 5.2598287 7.4847083 6.3814220
12 H 5.2598287 7.0880312 6.3814220 7.4847083
13 C 7.3106123 3.5960781 5.4193119 1.3833751 *
14 C 3.5960781 7.3106123 1.3833751 * 5.4193119
15 C 6.8461971 2.5213370 * 6.3419833 3.5728893
16 C 2.5213370 * 6.8461971 3.5728893 6.3419833
17 N 5.0159770 5.0159770 3.0022860 3.0022860
18 N 4.4319697 4.4319697 4.2568705 4.2568705
19 H 4.0113368 8.3268558 2.0913752 * 6.3606317
20 H 8.3268558 4.0113368 6.3606317 2.0913752 *
21 H 2.7277292 * 7.7901355 4.3187598 7.3983425
22 H 7.7901355 2.7277292 * 7.3983425 4.3187598
23 C 1.3560565 * 8.5468560 1.4296908 * 7.0923781
24 C 8.5468560 1.3560565 * 7.0923781 1.4296908 *
25 C 0.0000000 8.4385933 2.2537095 * 7.3032197
26 C 8.4385933 0.0000000 7.3032197 2.2537095 *
27 C 2.2537095 * 7.3032197 0.0000000 5.7187033
28 C 7.3032197 2.2537095 * 5.7187033 0.0000000
29 C 1.4296908 * 7.0923781 2.2382479 * 6.1411173
30 C 7.0923781 1.4296908 * 6.1411173 2.2382479 *
31 H 2.1815084 * 9.5025100 2.2191375 * 7.9304999
32 H 9.5025100 2.1815084 * 7.9304999 2.2191375 *
33 H 1.0713667 * 9.3105609 3.2992396 8.2977852
34 H 9.3105609 1.0713667 * 8.2977852 3.2992396
35 N 2.2318397 * 6.3485489 1.3564007 * 5.0771691
36 N 6.3485489 2.2318397 * 5.0771691 1.3564007 *
37 H 5.3587105 3.1957071 4.1109587 2.0882116 *
38 H 3.1957071 5.3587105 2.0882116 * 4.1109587
C C H H
1 C 6.4161506 5.7887915 6.4325930 5.2731540
2 C 5.7887915 6.4161506 5.2731540 6.4325930
3 C 4.7105243 3.8121068 7.9973422 7.0982662
4 C 3.8121068 4.7105243 7.0982662 7.9973422
5 C 5.5789946 4.3422465 6.3233283 4.2702841
6 C 4.3422465 5.5789946 4.2702841 6.3233283
7 C 4.2916584 2.4795676 * 7.4231124 5.7752441
8 C 2.4795676 * 4.2916584 5.7752441 7.4231124
9 H 7.4847083 6.3814220 7.4211167 5.2873588
10 H 6.3814220 7.4847083 5.2873588 7.4211167
11 H 5.7696061 4.2414671 9.0619660 7.4163615
12 H 4.2414671 5.7696061 7.4163615 9.0619660
13 C 6.3419833 3.5728893 7.5482867 2.8829275 *
14 C 3.5728893 6.3419833 2.8829275 * 7.5482867
15 C 5.4193119 1.3833751 * 8.3598862 4.6067707
16 C 1.3833751 * 5.4193119 4.6067707 8.3598862
17 N 4.2568705 4.2568705 5.1168219 5.1168219
18 N 3.0022860 3.0022860 6.0841837 6.0841837
19 H 4.3187598 7.3983425 2.6670938 * 8.4304925
20 H 7.3983425 4.3187598 8.4304925 2.6670938 *
21 H 2.0913752 * 6.3606317 4.9092368 9.3840514
22 H 6.3606317 2.0913752 * 9.3840514 4.9092368
23 C 2.2537095 * 7.3032197 1.0713667 * 9.3105609
24 C 7.3032197 2.2537095 * 9.3105609 1.0713667 *
25 C 1.4296908 * 7.0923781 2.1815084 * 9.5025100
26 C 7.0923781 1.4296908 * 9.5025100 2.1815084 *
27 C 2.2382479 * 6.1411173 2.2191375 * 7.9304999
28 C 6.1411173 2.2382479 * 7.9304999 2.2191375 *
29 C 0.0000000 5.7187033 3.2992396 8.2977852
30 C 5.7187033 0.0000000 8.2977852 3.2992396
31 H 3.2992396 8.2977852 0.0000000 10.1366085
32 H 8.2977852 3.2992396 10.1366085 0.0000000
33 H 2.2191375 * 7.9304999 2.6629808 * 10.4805677
34 H 7.9304999 2.2191375 * 10.4805677 2.6629808 *
35 N 1.3564007 * 5.0771691 3.2597009 7.2839761
36 N 5.0771691 1.3564007 * 7.2839761 3.2597009
37 H 4.1109587 2.0882116 * 6.3068041 4.1891909
38 H 2.0882116 * 4.1109587 4.1891909 6.3068041
H H N N
1 C 7.9973422 7.0982662 5.0600323 4.4720652
2 C 7.0982662 7.9973422 4.4720652 5.0600323
3 C 6.4325930 5.2731540 5.0600323 4.4720652
4 C 5.2731540 6.4325930 4.4720652 5.0600323
5 C 7.4231124 5.7752441 4.2519897 3.0163168
6 C 5.7752441 7.4231124 3.0163168 4.2519897
7 C 6.3233283 4.2702841 4.2519897 3.0163168
8 C 4.2702841 6.3233283 3.0163168 4.2519897
9 H 9.0619660 7.4163615 6.1283300 5.1340647
10 H 7.4163615 9.0619660 5.1340647 6.1283300
11 H 7.4211167 5.2873588 6.1283300 5.1340647
12 H 5.2873588 7.4211167 5.1340647 6.1283300
13 C 8.3598862 4.6067707 5.1056266 2.4436047 *
14 C 4.6067707 8.3598862 2.4436047 * 5.1056266
15 C 7.5482867 2.8829275 * 5.1056266 2.4436047 *
16 C 2.8829275 * 7.5482867 2.4436047 * 5.1056266
17 N 6.0841837 6.0841837 2.9188025 * 2.9188025 *
18 N 5.1168219 5.1168219 2.9188025 * 2.9188025 *
19 H 4.9092368 9.3840514 3.3616551 6.1410703
20 H 9.3840514 4.9092368 6.1410703 3.3616551
21 H 2.6670938 * 8.4304925 3.3616551 6.1410703
22 H 8.4304925 2.6670938 * 6.1410703 3.3616551
23 C 2.1815084 * 9.5025100 2.2318397 * 6.3485489
24 C 9.5025100 2.1815084 * 6.3485489 2.2318397 *
25 C 1.0713667 * 9.3105609 2.2318397 * 6.3485489
26 C 9.3105609 1.0713667 * 6.3485489 2.2318397 *
27 C 3.2992396 8.2977852 1.3564007 * 5.0771691
28 C 8.2977852 3.2992396 5.0771691 1.3564007 *
29 C 2.2191375 * 7.9304999 1.3564007 * 5.0771691
30 C 7.9304999 2.2191375 * 5.0771691 1.3564007 *
31 H 2.6629808 * 10.4805677 3.2597009 7.2839761
32 H 10.4805677 2.6629808 * 7.2839761 3.2597009
33 H 0.0000000 10.1366085 3.2597009 7.2839761
34 H 10.1366085 0.0000000 7.2839761 3.2597009
35 N 3.2597009 7.2839761 0.0000000 4.1858831
36 N 7.2839761 3.2597009 4.1858831 0.0000000
37 H 6.3068041 4.1891909 3.1892874 0.9965957 *
38 H 4.1891909 6.3068041 0.9965957 * 3.1892874
H H
1 C 4.2609035 4.5925086
2 C 4.5925086 4.2609035
3 C 4.2609035 4.5925086
4 C 4.5925086 4.2609035
5 C 2.8386682 * 3.5724903
6 C 3.5724903 2.8386682 *
7 C 2.8386682 * 3.5724903
8 C 3.5724903 2.8386682 *
9 H 5.0839178 5.6313381
10 H 5.6313381 5.0839178
11 H 5.0839178 5.6313381
12 H 5.6313381 5.0839178
13 C 2.7527043 * 4.2549250
14 C 4.2549250 2.7527043 *
15 C 2.7527043 * 4.2549250
16 C 4.2549250 2.7527043 *
17 N 2.3110556 * 2.3110556 *
18 N 2.3110556 * 2.3110556 *
19 H 5.3146976 3.7961294
20 H 3.7961294 5.3146976
21 H 5.3146976 3.7961294
22 H 3.7961294 5.3146976
23 C 5.3587105 3.1957071
24 C 3.1957071 5.3587105
25 C 5.3587105 3.1957071
26 C 3.1957071 5.3587105
27 C 4.1109587 2.0882116 *
28 C 2.0882116 * 4.1109587
29 C 4.1109587 2.0882116 *
30 C 2.0882116 * 4.1109587
31 H 6.3068041 4.1891909
32 H 4.1891909 6.3068041
33 H 6.3068041 4.1891909
34 H 4.1891909 6.3068041
35 N 3.1892874 0.9965957 *
36 N 0.9965957 * 3.1892874
37 H 0.0000000 2.1926917 *
38 H 2.1926917 * 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)
C
31 S 1 8236.0000000 0.000542430189
31 S 2 1235.0000000 0.004196427901
31 S 3 280.8000000 0.021540914108
31 S 4 79.2700000 0.083614949614
31 S 5 25.5900000 0.239871618922
31 S 6 8.9970000 0.443751820060
31 S 7 3.3190000 0.353579696469
31 S 8 0.3643000 -0.009176366076
32 S 9 8236.0000000 -0.000196392234
32 S 10 1235.0000000 -0.001525950274
32 S 11 280.8000000 -0.007890449028
32 S 12 79.2700000 -0.031514870532
32 S 13 25.5900000 -0.096910008320
32 S 14 8.9970000 -0.220541526288
32 S 15 3.3190000 -0.296069112937
32 S 16 0.3643000 1.040503432950
33 S 17 0.9059000 1.000000000000
34 S 18 0.1285000 1.000000000000
35 P 19 18.7100000 0.039426387165
35 P 20 4.1330000 0.244088984924
35 P 21 1.2000000 0.815492008943
36 P 22 0.3827000 1.000000000000
37 P 23 0.1209000 1.000000000000
38 D 24 1.0970000 1.000000000000
39 D 25 0.3180000 1.000000000000
40 F 26 0.7610000 1.000000000000
C
71 S 27 8236.0000000 0.000542430189
71 S 28 1235.0000000 0.004196427901
71 S 29 280.8000000 0.021540914108
71 S 30 79.2700000 0.083614949614
71 S 31 25.5900000 0.239871618922
71 S 32 8.9970000 0.443751820060
71 S 33 3.3190000 0.353579696469
71 S 34 0.3643000 -0.009176366076
72 S 35 8236.0000000 -0.000196392234
72 S 36 1235.0000000 -0.001525950274
72 S 37 280.8000000 -0.007890449028
72 S 38 79.2700000 -0.031514870532
72 S 39 25.5900000 -0.096910008320
72 S 40 8.9970000 -0.220541526288
72 S 41 3.3190000 -0.296069112937
72 S 42 0.3643000 1.040503432950
73 S 43 0.9059000 1.000000000000
74 S 44 0.1285000 1.000000000000
75 P 45 18.7100000 0.039426387165
75 P 46 4.1330000 0.244088984924
75 P 47 1.2000000 0.815492008943
76 P 48 0.3827000 1.000000000000
77 P 49 0.1209000 1.000000000000
78 D 50 1.0970000 1.000000000000
79 D 51 0.3180000 1.000000000000
80 F 52 0.7610000 1.000000000000
H
99 S 53 33.8700000 0.025494863235
99 S 54 5.0950000 0.190362765893
99 S 55 1.1590000 0.852162022245
100 S 56 0.3258000 1.000000000000
101 S 57 0.1027000 1.000000000000
102 P 58 1.4070000 1.000000000000
103 P 59 0.3880000 1.000000000000
104 D 60 1.0570000 1.000000000000
C
135 S 61 8236.0000000 0.000542430189
135 S 62 1235.0000000 0.004196427901
135 S 63 280.8000000 0.021540914108
135 S 64 79.2700000 0.083614949614
135 S 65 25.5900000 0.239871618922
135 S 66 8.9970000 0.443751820060
135 S 67 3.3190000 0.353579696469
135 S 68 0.3643000 -0.009176366076
136 S 69 8236.0000000 -0.000196392234
136 S 70 1235.0000000 -0.001525950274
136 S 71 280.8000000 -0.007890449028
136 S 72 79.2700000 -0.031514870532
136 S 73 25.5900000 -0.096910008320
136 S 74 8.9970000 -0.220541526288
136 S 75 3.3190000 -0.296069112937
136 S 76 0.3643000 1.040503432950
137 S 77 0.9059000 1.000000000000
138 S 78 0.1285000 1.000000000000
139 P 79 18.7100000 0.039426387165
139 P 80 4.1330000 0.244088984924
139 P 81 1.2000000 0.815492008943
140 P 82 0.3827000 1.000000000000
141 P 83 0.1209000 1.000000000000
142 D 84 1.0970000 1.000000000000
143 D 85 0.3180000 1.000000000000
144 F 86 0.7610000 1.000000000000
N
159 S 87 11420.0000000 0.000534980914
159 S 88 1712.0000000 0.004137663095
159 S 89 389.3000000 0.021250914908
159 S 90 110.0000000 0.082576298811
159 S 91 35.5700000 0.238413272749
159 S 92 12.5400000 0.443431666123
159 S 93 4.6440000 0.355431908787
159 S 94 0.5118000 -0.008702901759
160 S 95 11420.0000000 -0.000198776985
160 S 96 1712.0000000 -0.001547003493
160 S 97 389.3000000 -0.007992563300
160 S 98 110.0000000 -0.032025565056
160 S 99 35.5700000 -0.099110204811
160 S 100 12.5400000 -0.228292774736
160 S 101 4.6440000 -0.298182762726
160 S 102 0.5118000 1.037000518236
161 S 103 1.2930000 1.000000000000
162 S 104 0.1787000 1.000000000000
163 P 105 26.6300000 0.039807212297
163 P 106 5.9480000 0.249002660480
163 P 107 1.7420000 0.810479726693
164 P 108 0.5550000 1.000000000000
165 P 109 0.1725000 1.000000000000
166 D 110 1.6540000 1.000000000000
167 D 111 0.4690000 1.000000000000
168 F 112 1.0930000 1.000000000000
169 S 113 0.0576000 1.000000000000
170 P 114 0.0491000 1.000000000000
171 D 115 0.1510000 1.000000000000
172 F 116 0.3640000 1.000000000000
H
191 S 117 33.8700000 0.025494863235
191 S 118 5.0950000 0.190362765893
191 S 119 1.1590000 0.852162022245
192 S 120 0.3258000 1.000000000000
193 S 121 0.1027000 1.000000000000
194 P 122 1.4070000 1.000000000000
195 P 123 0.3880000 1.000000000000
196 D 124 1.0570000 1.000000000000
C
227 S 125 8236.0000000 0.000542430189
227 S 126 1235.0000000 0.004196427901
227 S 127 280.8000000 0.021540914108
227 S 128 79.2700000 0.083614949614
227 S 129 25.5900000 0.239871618922
227 S 130 8.9970000 0.443751820060
227 S 131 3.3190000 0.353579696469
227 S 132 0.3643000 -0.009176366076
228 S 133 8236.0000000 -0.000196392234
228 S 134 1235.0000000 -0.001525950274
228 S 135 280.8000000 -0.007890449028
228 S 136 79.2700000 -0.031514870532
228 S 137 25.5900000 -0.096910008320
228 S 138 8.9970000 -0.220541526288
228 S 139 3.3190000 -0.296069112937
228 S 140 0.3643000 1.040503432950
229 S 141 0.9059000 1.000000000000
230 S 142 0.1285000 1.000000000000
231 P 143 18.7100000 0.039426387165
231 P 144 4.1330000 0.244088984924
231 P 145 1.2000000 0.815492008943
232 P 146 0.3827000 1.000000000000
233 P 147 0.1209000 1.000000000000
234 D 148 1.0970000 1.000000000000
235 D 149 0.3180000 1.000000000000
236 F 150 0.7610000 1.000000000000
C
267 S 151 8236.0000000 0.000542430189
267 S 152 1235.0000000 0.004196427901
267 S 153 280.8000000 0.021540914108
267 S 154 79.2700000 0.083614949614
267 S 155 25.5900000 0.239871618922
267 S 156 8.9970000 0.443751820060
267 S 157 3.3190000 0.353579696469
267 S 158 0.3643000 -0.009176366076
268 S 159 8236.0000000 -0.000196392234
268 S 160 1235.0000000 -0.001525950274
268 S 161 280.8000000 -0.007890449028
268 S 162 79.2700000 -0.031514870532
268 S 163 25.5900000 -0.096910008320
268 S 164 8.9970000 -0.220541526288
268 S 165 3.3190000 -0.296069112937
268 S 166 0.3643000 1.040503432950
269 S 167 0.9059000 1.000000000000
270 S 168 0.1285000 1.000000000000
271 P 169 18.7100000 0.039426387165
271 P 170 4.1330000 0.244088984924
271 P 171 1.2000000 0.815492008943
272 P 172 0.3827000 1.000000000000
273 P 173 0.1209000 1.000000000000
274 D 174 1.0970000 1.000000000000
275 D 175 0.3180000 1.000000000000
276 F 176 0.7610000 1.000000000000
H
295 S 177 33.8700000 0.025494863235
295 S 178 5.0950000 0.190362765893
295 S 179 1.1590000 0.852162022245
296 S 180 0.3258000 1.000000000000
297 S 181 0.1027000 1.000000000000
298 P 182 1.4070000 1.000000000000
299 P 183 0.3880000 1.000000000000
300 D 184 1.0570000 1.000000000000
N
315 S 185 11420.0000000 0.000534980914
315 S 186 1712.0000000 0.004137663095
315 S 187 389.3000000 0.021250914908
315 S 188 110.0000000 0.082576298811
315 S 189 35.5700000 0.238413272749
315 S 190 12.5400000 0.443431666123
315 S 191 4.6440000 0.355431908787
315 S 192 0.5118000 -0.008702901759
316 S 193 11420.0000000 -0.000198776985
316 S 194 1712.0000000 -0.001547003493
316 S 195 389.3000000 -0.007992563300
316 S 196 110.0000000 -0.032025565056
316 S 197 35.5700000 -0.099110204811
316 S 198 12.5400000 -0.228292774736
316 S 199 4.6440000 -0.298182762726
316 S 200 0.5118000 1.037000518236
317 S 201 1.2930000 1.000000000000
318 S 202 0.1787000 1.000000000000
319 P 203 26.6300000 0.039807212297
319 P 204 5.9480000 0.249002660480
319 P 205 1.7420000 0.810479726693
320 P 206 0.5550000 1.000000000000
321 P 207 0.1725000 1.000000000000
322 D 208 1.6540000 1.000000000000
323 D 209 0.4690000 1.000000000000
324 F 210 1.0930000 1.000000000000
325 S 211 0.0576000 1.000000000000
326 P 212 0.0491000 1.000000000000
327 D 213 0.1510000 1.000000000000
328 F 214 0.3640000 1.000000000000
H
335 S 215 33.8700000 0.025494863235
335 S 216 5.0950000 0.190362765893
335 S 217 1.1590000 0.852162022245
336 S 218 0.3258000 1.000000000000
337 S 219 0.1027000 1.000000000000
338 P 220 1.4070000 1.000000000000
339 P 221 0.3880000 1.000000000000
340 D 222 1.0570000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 340
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 1130
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 162
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 81
NUMBER OF OCCUPIED ORBITALS (BETA ) = 81
TOTAL NUMBER OF ATOMS = 38
THE NUCLEAR REPULSION ENERGY IS 1868.2304724415
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN
MPLEVL= 0 CITYP =CIS CCTYP =NONE VBTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 50 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= -5 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 10
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 100000000 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= 100000000 WORDS.
TIMLIM= 60000.00 MINUTES, OR 41.67 DAYS.
PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F
----------------
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
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 11130 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------
CI-SINGLES CONTROL INFORMATION
------------------------------
NACORE = 24 NBCORE = 24
NSTATE = 1 ISTATE = 1
HAMTYP = SAPS SAP MULT = 1
DIAGZN = DAVID MXVEC = 10
NDAVIT = 50 DAVCVG = 5.00E-06
CISPRP = F NGSVEC = 10
MNMEDG = F MNMEOP = F
CHFSLV = DIIS RDCISV = F
DGAPRX = T
NUMBER OF CORE -A- ORBITALS = 24
NUMBER OF CORE -B- ORBITALS = 24
NUMBER OF OCC. -A- ORBITALS = 81
NUMBER OF OCC. -B- ORBITALS = 81
NUMBER OF MOLECULAR ORBITALS = 1130
NUMBER OF BASIS FUNCTIONS = 1130
------------------------------------------
THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 980
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
AG = 175 AU = 73 B3U = 167 B3G = 79 B1G = 155
B1U = 87 B2U = 163 B2G = 81
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 69.39 TOTAL CPU TIME = 69.4 ( 1.2 MIN)
TOTAL WALL CLOCK TIME= 69.9 SECONDS, CPU UTILIZATION IS 99.26%
--------------------------------
SINGLE POINT ENERGY AND GRADIENT
--------------------------------
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 3.64 TOTAL CPU TIME = 73.0 ( 1.2 MIN)
TOTAL WALL CLOCK TIME= 74.0 SECONDS, CPU UTILIZATION IS 98.65%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL 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 HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 9184424 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
81 ORBITALS ARE OCCUPIED ( 24 CORE ORBITALS).
25=?AG 26=?B3U 27=?B2U 28=?AG 29=?B1G 30=?B3U 31=?B2U
32=?AG 33=?B3U 34=?AG 35=?B2U 36=?AG 37=?B1G 38=?B2U
39=?B3U 40=?B1G 41=?AG 42=?B3U 43=?B2U 44=?B3U 45=?AG
46=?B1G 47=?B1G 48=B1U 49=?B2U 50=?AG 51=?B3G 52=?B2G
53=B1U 54=?B3U 55=?B2U 56=?AG 57=AU 58=?B1G 59=?B3U
60=?AG 61=?B2U 62=?B3U 63=AG 64=?B1G 65=B3G 66=B2G
67=?B2U 68=?B3U 69=B1U 70=?AG 71=B3G 72=B1U 73=?B1G
74=B2G 75=?B2U 76=?B3U 77=?B1G 78=?B2U 79=B1U 80=?AG
81=AU 82=B3G 83=B2G 84=AU 85=B1U 86=B3G 87=AG
88=AG 89=AG 90=AG 91=AG
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 1030.42 TOTAL CPU TIME = 1103.5 ( 18.4 MIN)
TOTAL WALL CLOCK TIME= 1108.5 SECONDS, CPU UTILIZATION IS 99.55%
----------------------
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).
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.16 TOTAL CPU TIME = 1103.6 ( 18.4 MIN)
TOTAL WALL CLOCK TIME= 1108.6 SECONDS, CPU UTILIZATION IS 99.55%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-06
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED
1 0 0 -980.4844812630 -980.4844812630 1.778602426 0.000000000 -2081498509 281349136
---------------START SECOND ORDER SCF---------------
2 1 0 -983.2970898766 -2.8126086136 0.102924941 0.052352453 -2078886360 282081363
3 2 0 -983.4756118856 -0.1785220091 0.033260318 0.038214552 1987713495 296823868
4 3 0 -983.5688079678 -0.0931960822 0.010986265 0.004909551 1794052368 304842848
5 4 0 -983.5715566767 -0.0027487089 0.005030596 0.003701872 1557997915 312364289
6 5 0 -983.5722001158 -0.0006434391 0.000931495 0.000983163 1307807611 319634952
7 6 0 -983.5722477204 -0.0000476046 0.000370921 0.000292502 986906342 326960483
8 7 0 -983.5722566632 -0.0000089428 0.000180683 0.000149619 644976133 334061186
9 8 0 -983.5722579818 -0.0000013187 0.000063667 0.000035119 335964084 340771064
10 9 0 -983.5722581654 -0.0000001836 0.000031955 0.000019500 24721784 346545313
11 10 0 -983.5722581958 -0.0000000304 0.000008869 0.000006065 -256976961 352013477
12 11 0 -983.5722581997 -0.0000000039 0.000003793 0.000002301 -685268079 359482305
13 12 0 -983.5722582001 -0.0000000004 0.000001733 0.000000591 -1072862931 366015556
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 32451.0 SECONDS ( 2496.2 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 3466.1, LAST ITERATION= 1493.3
TIME TO SOLVE SCF EQUATIONS= 439.5 SECONDS ( 33.8 SEC/ITER)
FINAL RHF ENERGY IS -983.5722582001 AFTER 13 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 33046.27 TOTAL CPU TIME = 34149.9 ( 569.2 MIN)
TOTAL WALL CLOCK TIME= 34340.2 SECONDS, CPU UTILIZATION IS 99.45%
----------------------------------------
ATOMIC ORBITAL BASIS CI-SINGLES GRADIENT
PROGRAM WRITTEN BY SIMON P. WEBB
----------------------------------------
# CORE ORBITALS = 24
# OCCUPIED ORBITALS = 57
# MOLECULAR ORBITALS = 980
# BASIS FUNCTIONS = 1130
NUMBER OF CIS SPIN-ADAPTED ANTISYMMETRIZED PRODUCTS (SAPS) IS 51243
APPROXIMATING CIS HAMILTONIAN DIAGONAL ELEMENTS USING ONLY ORBITAL ENERGIES
-CIS- HAM. DIAGONAL ELEMENTS TOOK 0.000 SECONDS
MIN MEMORY REQ. FOR CIS ENERGY FOCK-LIKE BUILDS = 2553800 WORDS
MEMORY REQ. FOR SINGLE BATCH BUILDS = 25538000 WORDS
MEMORY AVAILABLE = 88616151 WORDS
SINGLE BATCH ENERGY CALCULATION WILL BE PERFORMED
UNIT VECTOR GUESS AT CIS COEFICIENTS ...
-----------------------------------------------------------------
USING DAVIDSON ALGORITHM TO FIND CIS EIGENVALUES AND EIGENVECTORS
-----------------------------------------------------------------
NUMBER OF STATES REQUESTED = 1
NUMBER OF GUESS VECTORS = 10
MAX. NUMB. OF EXPAN. VECS. = 10
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 5.0E-06
STARTING DAVIDSON ITERATIONS
STATE ITERATION ENERGY RESIDUE NORM
1 1 -983.4685881980 0.08563888
1 2 -983.4820673694 0.02905604
1 3 -983.4829758144 0.00526893
1 4 -983.4830132697 0.00161516
1 5 -983.4830171407 0.00057867
1 6 -983.4830176291 0.00021307
1 7 -983.4830176969 0.00008995
1 8 -983.4830177110 0.00003303
1 9 -983.4830177123 0.00001021
1 10 -983.4830177125 0.00000340
ALL STATES CONVERGED IN 10 ITERATIONS
CONVERGED STATE 1 ENERGY= -983.4830177125
--------------------------------------------------------
RESULTS FROM SPIN-ADAPTED ANTISYMMETRIZED PRODUCT (SAPS)
BASED ATOMIC ORBITAL CI-SINGLES ENERGY CALCULATION
--------------------------------------------------------
PRINTING CIS COEFFICIENTS LARGER THAN 0.050000
RHF REFERENCE ENERGY = -983.5722582001
EXCITED STATE 1 ENERGY= -983.4830177125 S = 0.0 SPACE SYM = B3U
----------------------------------------------
SINGLE EXCITATION SAP COEFFICENT
FROM MO TO MO
----------------------------------------------
74 84 -0.11073339
77 100 -0.10261461
79 84 0.05352549
80 83 -0.62381888
80 103 -0.05457598
81 82 0.75389931
----------------------------------------------
---------------------------------------------------------------------
CI-SINGLES EXCITATION ENERGIES
STATE HARTREE EV KCAL/MOL CM-1 NM
---------------------------------------------------------------------
1B3U 0.0892404877 2.4284 55.9993 19586.02 510.57
-CIS- ENERGY TOOK 198503.796 SECONDS
---------------------------------------------------------------------
CIS TRANSITION DIPOLE MOMENTS AND
EXPECTATION VALUES OF DIPOLE MOMENTS
---------------------------------------------------------------------
GROUND STATE (SCF) DIPOLE= 0.000000 0.000000 0.000000 DEBYE
TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1
STATE MULTIPLICITIES = 1 1
STATE ENERGIES = -983.5722582001 -983.4830177125
TRANSITION ENERGY = 5.8717E+14 [1/SEC] = 19586.02 [1/CM] = 2.43 [EV]
X Y Z NORM
TRANSITION DIPOLE = -0.892122 0.000000 0.000000 0.892122 E*BOHR
TRANSITION DIPOLE = -2.267566 0.000000 0.000000 2.267566 DEBYE
OSCILLATOR STRENGTH = 0.047350
EINSTEIN COEFFICIENTS: A= 1.2116E+07 1/SEC; B= 3.2300E+08 SEC/G
EXPECTATION VALUE DIPOLE MOMENT FOR EXCITED STATE 1
STATE MULTIPLICITY = 1
STATE ENERGY = -983.4830177125
X Y Z NORM
STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
STATE DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
-CIS- LAGRANGIAN TOOK 28069.563 SECONDS
-------------------------------------------------------------
SOLVE THE COUPLED-PERTURBED HARTREE-FOCK EQUATIONS IN THE
ATOMIC-ORBITAL BASIS
-------------------------------------------------------------
..... INITIATING DIIS PROCEDURE .....
..... 15 CPHF DIIS ITERATIONS CARRIED OUT .....
-CIS- CPHF EQUATIONS TOOK 140635.968 SECONDS
-CIS- ENERGY WEIGHTED DENSITY TOOK 10230.938 SECONDS
.... DONE WITH CIS ENERGY + 1-PARTICLE DENSITY ....
STEP CPU TIME =377441.44 TOTAL CPU TIME = 411591.3 ( 6859.9 MIN)
TOTAL WALL CLOCK TIME= 413930.2 SECONDS, CPU UTILIZATION IS 99.43%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 39.44 TOTAL CPU TIME = 411630.8 ( 6860.5 MIN)
TOTAL WALL CLOCK TIME= 413969.7 SECONDS, CPU UTILIZATION IS 99.43%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 7196.20 TOTAL CPU TIME = 418827.0 ( 6980.4 MIN)
TOTAL WALL CLOCK TIME= 421197.2 SECONDS, CPU UTILIZATION IS 99.44%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -983.4830177125
-3.057372977E-03-3.046165069E-04 0.000000000E+00 3.057372977E-03-3.046165069E-04
0.000000000E+00-3.057372977E-03 3.046165069E-04 0.000000000E+00 3.057372977E-03
3.046165069E-04 0.000000000E+00 1.036336634E-03-5.695190322E-04 0.000000000E+00
-1.036336634E-03-5.695190322E-04 0.000000000E+00 1.036336634E-03 5.695190322E-04
0.000000000E+00-1.036336634E-03 5.695190322E-04 0.000000000E+00-1.022153073E-03
1.277962898E-03 0.000000000E+00 1.022153073E-03 1.277962898E-03 0.000000000E+00
-1.022153073E-03-1.277962898E-03 0.000000000E+00 1.022153073E-03-1.277962898E-03
0.000000000E+00-1.690649610E-04-4.121694172E-03 0.000000000E+00 1.690649610E-04
-4.121694172E-03 0.000000000E+00-1.690649610E-04 4.121694172E-03 0.000000000E+00
1.690649610E-04 4.121694172E-03 0.000000000E+00 0.000000000E+00-1.689092641E-03
0.000000000E+00 0.000000000E+00 1.689092641E-03 0.000000000E+00 1.223408044E-03
1.033710326E-03 0.000000000E+00-1.223408044E-03 1.033710326E-03 0.000000000E+00
1.223408044E-03-1.033710326E-03 0.000000000E+00-1.223408044E-03-1.033710326E-03
0.000000000E+00 1.266263995E-03-3.733029552E-03 0.000000000E+00-1.266263995E-03
-3.733029552E-03 0.000000000E+00 1.266263995E-03 3.733029552E-03 0.000000000E+00
-1.266263995E-03 3.733029552E-03 0.000000000E+00-3.616246173E-03 5.421277369E-03
0.000000000E+00 3.616246173E-03 5.421277369E-03 0.000000000E+00-3.616246173E-03
-5.421277369E-03 0.000000000E+00 3.616246173E-03-5.421277369E-03 0.000000000E+00
1.165306100E-03 7.867793174E-04 0.000000000E+00-1.165306100E-03 7.867793174E-04
0.000000000E+00 1.165306100E-03-7.867793174E-04 0.000000000E+00-1.165306100E-03
-7.867793174E-04 0.000000000E+00 4.308479805E-03 0.000000000E+00 0.000000000E+00
-4.308479805E-03 0.000000000E+00 0.000000000E+00 5.242433124E-03 0.000000000E+00
0.000000000E+00-5.242433124E-03 0.000000000E+00 0.000000000E+00
0.000000000E+00 0.000000000E+00 0.000000000E+00
..... END OF SINGLE POINT GRADIENT .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 418827.0 ( 6980.4 MIN)
TOTAL WALL CLOCK TIME= 421197.2 SECONDS, CPU UTILIZATION IS 99.44%
37135990 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jul 19 17:06:55 2006
DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 418774.781000 + 52.375000 = 418827.156000
1: 0.015000 + 0.046000 = 0.061000
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----