-
Notifications
You must be signed in to change notification settings - Fork 0
/
CH2DZ6T.GVB-3RD
6630 lines (5381 loc) · 425 KB
/
CH2DZ6T.GVB-3RD
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:17
THIS PROGRAM COMPUTES INTEGRALS OVER SYMMETRY ORBITALS.
THE ATOMIC ORBITALS ARE CONTRACTED GAUSSIAN ORBITALS.
THE POINT GROUPS ARE LIMITED TO D2H AND ITS SUBGROUPS.
R. M. PITZER
H. F. SCHAEFER
INTEGRAL LABEL: INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
NUCLEAR REPULSION ENERGY 6.101572237724
IRREDUCIBLE REPRESENTATION 1 2
DEGENERACY 1 1
LABEL A' A"
**********************
** CARBON ATOMS **
**********************
NUCLEAR CHARGE 6.00
CENTER X Y Z
1 0.00000000 0.00000000 0.00000000
1S ORBITALS
ORBITAL EXPONENTS 4232.610 634.8820 146.0970 42.49740 14.18920 1.966600
CONTRACTION COEFFICIENTS 2.0290005E-03 1.5535004E-02 7.5411019E-02 0.2571211 0.5965551 0.2425171
SYMMETRY ORBITALS
Center AO 1A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 5.147700
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 2A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.4962000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 3A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.1533000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 4A' 1
1 1S 1.0000
2P ORBITALS
ORBITAL EXPONENTS 18.15570 3.986400 1.142900 0.3594000
CONTRACTION COEFFICIENTS 1.8534003E-02 0.1154420 0.3862061 0.6400891
SYMMETRY ORBITALS
Center AO 5A' 1 6A' 1 1A" 1
1 X 0.0000 0.0000 1.0000
1 Y 1.0000 0.0000 0.0000
1 Z 0.0000 1.0000 0.0000
2P ORBITALS
ORBITAL EXPONENTS 0.1146000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 7A' 1 8A' 1 2A" 1
1 X 0.0000 0.0000 1.0000
1 Y 1.0000 0.0000 0.0000
1 Z 0.0000 1.0000 0.0000
**********************
** HYDROGEN ATOMS **
**********************
NUCLEAR CHARGE 1.00
CENTER X Y Z
1 0.00000000 -1.86649874 0.86458101
1S ORBITALS
ORBITAL EXPONENTS 19.24060 2.899200 0.6534000
CONTRACTION COEFFICIENTS 3.2828077E-02 0.2312085 0.8172399
SYMMETRY ORBITALS
Center AO 9A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.1776000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 10A' 1
1 1S 1.0000
**********************
** HYDROGEN ATOMS **
**********************
NUCLEAR CHARGE 1.00
CENTER X Y Z
1 0.00000000 1.86649874 0.86458101
1S ORBITALS
ORBITAL EXPONENTS 19.24060 2.899200 0.6534000
CONTRACTION COEFFICIENTS 3.2828077E-02 0.2312085 0.8172399
SYMMETRY ORBITALS
Center AO 11A' 1
1 1S 1.0000
1S ORBITALS
ORBITAL EXPONENTS 0.1776000
CONTRACTION COEFFICIENTS 1.000000
SYMMETRY ORBITALS
Center AO 12A' 1
1 1S 1.0000
INTERNUCLEAR DISTANCES ( A.U.)
------------------------------
1 2 3
1 0.0000000 2.0570167 2.0570167
2 2.0570167 0.0000000 3.7329975
3 2.0570167 3.7329975 0.0000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 2 3
1 0.0000000 1.0885261 1.0885261
2 1.0885261 0.0000000 1.9754166
3 1.0885261 1.9754166 0.0000000
61 S INTEGRALS IN 9 SECTORS
61 T INTEGRALS IN 9 SECTORS
69 V INTEGRALS IN 9 SECTORS
3009 INTEGRALS IN 18 SECTORS 0 ACTUALLY
TOTAL OF 3200 INTEGRALS IN 56 SECTORS ARE WRITTEN ON TAPE 34
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 19:18
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 14.0600 SEC OR 0 HOUR(S) 0 MINUTE(S) 14.0600 SECONDS
PROGRAM TOTAL CPU TIME = 16.5800 SEC OR 0 HOUR(S) 0 MINUTE(S) 16.5800 SECONDS
PROGRAM TOTAL CONNECT TIME = 51.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 51.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:18
******* THE GVBSCF PROGRAM ******
WRITTEN BY M.D.P. FROM UAB AT UCB
*********************************
BLABEL = INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
ENUC = 6.10157224
NST = 2
NDEG = 12 2
SCF LABEL = SCF INPUT FOR CS-SYMMETRY CH2 (DZ) OPE
INPUT OPTIONS FOR GVBSCF:
0 12 10 1 0 0 0 0 6 150
================================
GENERAL PAIR-EXCITATION MCSCF
OCBSE METHOD IS ALWAYS USED FOR GRADIENT PART
================================
CONV CRITERION = 0.100D-11 MAX ITER = 150
SUPERMATRIX APPROACH
NBASIS = 14
NTRI = 105
NSYM = 2
NBFAO = 0
NBFSO = 0
NBATRI = 0
IPRNT = 0
TAPE = TAPE36
3009 TWO-ELECTRON INTEGRALS READ
2789 P AND Q INTEGRALS WRITTEN
0 Q INTEGRALS ARE ZERO
***** GVBSCF INFORMATION *****
SCF OCCUPATION INPUT
CLSD OPEN GVB1 GVB2 GVB3 YPEX YELPEX
SYMMETRY 1 1 1 0 0 0 4 4
SYMMETRY 2 0 1 0 0 0 0 0
ELECTRONS IN SYSTEM = 8
COUPLING CONSTANTS FOR OPEN SHELL :
0.00000 -1.00000
0.00000 -1.00000
0.00000 -1.00000
LEVEL SHIFT = 0.000000000000000000E+00
HIGH-SPIN OPEN SHELL
NCONF= 6
MOTYPE 1 2 3 4 5 6 14 14 14 14 14 14 2 14
NOMO 1 2 1 1 1 1
ISHT 1 2 5 5 5 5
IBEGIN 1 2 3 4 5 6
ISPOS 2 13 3 4 5 6
MOPOS 0 1 3 4 5 6 0 0 0 0 0 0 2 0
NDOCC,NSOCC,NSHL= 1 6 6
MOPEX 3 4 5 6
GUESS FROM PREVIOUS CALCULATION
ITER ETOT ESCF EONE ETWO SQDIF
1 -38.94048636203 -63.75326656 18.71120796 0.191D-01 0.497D-13
2 -38.94048636203 -63.75326656 18.71120796 0.371D-15 0.508D-13
CALCULATION CONVERGED IN 2 ITERATIONS
TIME: TOT 2.70 INIT 1.30 SCF 1.40HCJK 0.48 %HCJK/SCF 34.29
TOTAL ENERGY = -38.94048636203
SCF ENERGY = -45.04205859976
O-E ENERGY = -63.75326656251
T-E ENERGY = 18.71120796275
KIN ENERGY = 38.96450582158
POT ENERGY = -77.90499218361
VIR THEOREM = 1.99938355539
D.M. CONVERG = 0.37091838D-15
INTRASHL MAX = 0.00000000D+00
INTERS MX DF = 0.50789722D-13
***** PEMCSCF **
NUMBER OF CORRELATED ORBITALS = 4
NUMBER OF CONFIGURATIONS = 6
CONFIGURATION 1 COEF = 0.9930549 IS 1 1 0 0
CONFIGURATION 2 COEF = -0.0071678 IS 1 0 1 0
CONFIGURATION 3 COEF = -0.0827366 IS 1 0 0 1
CONFIGURATION 4 COEF = -0.0827366 IS 0 1 1 0
CONFIGURATION 5 COEF = -0.0071678 IS 0 1 0 1
CONFIGURATION 6 COEF = 0.0069609 IS 0 0 1 1
CORRESPONDING ORBITALS ARE 3 4 5 6
EIGENVALUES,EIGENVECTORS AND OCCUPATIONS
1 2 3 4 5 6 7 8 9 10
------------------------------------------------------------------------------------------------------------------------------
1 -0.6015474 -0.0579919 0.0796585 0.0796585 0.0909574 0.0909574 0.0145104 -0.0007859 0.1016224 -0.0312011
2 -0.4384307 -0.0802875 0.1088844 0.1088844 0.1273031 0.1273031 0.0128754 -0.0003828 0.1835334 -0.0692390
3 -0.0017973 0.2398057 -0.3112559 -0.3112559 -0.6793717 -0.6793717 -0.0064410 0.0071816 -1.5097226 0.6602095
4 0.0020077 0.3742468 -0.2162348 -0.2162348 -0.0358614 -0.0358614 -0.3012691 -0.0121669 2.3862596 -2.8837999
5 0.0000000 0.0000000 -0.3710973 0.3710973 -0.7896901 0.7896901 -0.0007849 0.1242413 0.0005087 0.0000902
6 -0.0000539 -0.6701444 -0.1226467 -0.1226467 -0.3542523 -0.3542523 0.7960616 0.0041746 0.2875857 0.0802172
7 0.0000000 0.0000000 -0.0465531 0.0465531 -0.0008973 0.0008973 -0.0042534 0.4492410 0.0035970 0.0004552
8 0.0000458 -0.2648773 -0.0267292 -0.0267292 -0.0577651 -0.0577651 -1.1977140 -0.0088656 0.1862569 -0.8937251
9 0.0004221 -0.0823334 0.0341286 -0.3146820 -0.0028230 0.8056234 0.2084451 -0.8877244 -0.3880554 -0.6913664
10 0.0002483 -0.1144823 0.0763516 -0.2026712 -0.0489520 0.3942267 0.0733644 1.5290685 -0.4594337 2.0991192
11 0.0004221 -0.0823334 -0.3146820 0.0341286 0.8056234 -0.0028230 0.1953846 0.8957520 -0.3785255 -0.6899083
12 0.0002483 -0.1144823 -0.2026712 0.0763516 0.3942267 -0.0489520 0.0970013 -1.5264097 -0.4773268 2.0965061
13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-11.2427596 -0.2383157 -0.7293822 -0.7293822 -0.0118040 -0.0118040 0.4888560 1.0310070 0.7411561 0.8860204
2.0000000 1.0000000 1.9861097 1.9861097 0.0138903 0.0138903 0.0000000 0.0000000 0.0000000 0.0000000
11 12 13 14
------------------------------------------------------
1 0.0000368 -1.7617654 0.0000000 0.0000000
2 0.0000763 1.9194483 0.0000000 0.0000000
3 -0.0006431 -0.3811615 0.0000000 0.0000000
4 0.0010673 0.3455730 0.0000000 0.0000000
5 0.3100798 -0.0000277 0.0000000 0.0000000
6 -0.0001534 -0.0068695 0.0000000 0.0000000
7 -2.8606717 -0.0000957 0.0000000 0.0000000
8 0.0004790 0.0449544 0.0000000 0.0000000
9 0.2976594 0.0475210 0.0000000 0.0000000
10 -2.2847438 -0.1166937 0.0000000 0.0000000
11 -0.2981860 0.0471293 0.0000000 0.0000000
12 2.2844056 -0.1160266 0.0000000 0.0000000
13 0.0000000 0.0000000 -0.7508461 -0.9193890
14 0.0000000 0.0000000 -0.3699752 1.1279026
0.4841200 23.8174362 -0.2019776 0.5095193
0.0000000 0.0000000 1.0000000 0.0000000
CARTESIAN COORDINATES
NO. X Y Z NUC
1 0.0000000 0.0000000 0.0000000 6.0000000
2 0.0000000 -1.8664987 0.8645810 1.0000000
3 0.0000000 1.8664987 0.8645810 1.0000000
CENTER OF MASS
CMX CMY CMZ
0.0000000 0.0000000 0.1243391
CARTESIAN COORDINATES W.R.T. CENTER OF MASS
NO. X Y Z W
1 0.0000000 0.0000000 -0.1243391 12.0000000
2 0.0000000 -1.8664987 0.7402419 1.0078250
3 0.0000000 1.8664987 0.7402419 1.0078250
DIPOLE MOMENTS W.R.T. CENTER OF MASS = IN DEBYE
DEX = 0.00000000 DNX = 0.00000000 DTX = 0.00000000
DEY = 0.00000000 DNY = 0.00000000 DTY = 0.00000000
DEZ = -1.21975054 DNZ = 1.86679853 DTZ = 0.64704799
TOTAL DIPOLE MOMENT W.R.T. CENTER OF MASS = 0.64704799 DEBYE
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 19:20
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 2.7200 SEC OR 0 HOUR(S) 0 MINUTE(S) 2.7200 SECONDS
PROGRAM TOTAL CPU TIME = 3.4400 SEC OR 0 HOUR(S) 0 MINUTE(S) 3.4400 SECONDS
PROGRAM TOTAL CONNECT TIME = 90.0000 SEC OR 0 HOUR(S) 1 MINUTE(S) 30.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:20
THE MASTER FILE PROGRAM
BLABEL = INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
NBASIS = 14
NTRI = 105
NSYM = 2
NBFAO = 14
NBFSO = 14
NBATRI = 105
NATOM = 3
N3N = 9
NTYPES = 6
NTYPEP = 7
ISTART = 2032
IPRNT = 0
SCFTYP = GVBSCF
CITYP = SCF
DERTYP = SECOND
TAPE = TAPE36
ALPC MATRIX
1 2 3 4 5 6
------------------------------------------------------------------------------
1 2.0000000
2 1.0000000 0.5000000
3 1.9861097 0.9930548 1.9861097
4 1.9861097 0.9930548 1.9723162 1.9861097
5 0.0138903 0.0069452 0.0001028 0.0136907 0.0138903
6 0.0138903 0.0069452 0.0136907 0.0001028 0.0000969 0.0138903
BETC MATRIX
1 2 3 4 5 6
------------------------------------------------------------------------------
1 -1.0000000
2 -0.5000000 -0.5000000
3 -0.9930548 -0.4965274 -0.9930548
4 -0.9930548 -0.4965274 -0.9849720 -0.9930548
5 -0.0069452 -0.0034726 -0.0827893 -0.0140132 -0.0069452
6 -0.0069452 -0.0034726 -0.0140132 -0.0827893 0.0011376 -0.0069452
IOCC = 1 KOCC = 6 JOCC = 7
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 19:21
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 1.2500 SEC OR 0 HOUR(S) 0 MINUTE(S) 1.2500 SECONDS
PROGRAM TOTAL CPU TIME = 2.0900 SEC OR 0 HOUR(S) 0 MINUTE(S) 2.0900 SECONDS
PROGRAM TOTAL CONNECT TIME = 15.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 15.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:21
******* THE FORM37 PROGRAM ******
WRITTEN BY M.D.P. FROM UAB AT UCB
*********************************
BLABEL = INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
ENUC = 6.10157224
NST = 2
NDEG = 12 2
NBASIS = 14
NTRI = 105
NSYM = 2
NBFAO = 0
NBFSO = 0
NBATRI = 0
IPRNT = 0
TAPE = TAPE36
3009 TWO-ELECTRON INTEGRALS READ
3009 P AND Q INTEGRALS WRITTEN
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 19:21
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 0.6400 SEC OR 0 HOUR(S) 0 MINUTE(S) 0.6400 SECONDS
PROGRAM TOTAL CPU TIME = 1.0400 SEC OR 0 HOUR(S) 0 MINUTE(S) 1.0400 SECONDS
PROGRAM TOTAL CONNECT TIME = 5.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 5.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:21
HERMITE-GAUSSIAN TYPE ORBITAL INTEGRAL PROGRAM
VERSION OF 01/23/87
GVBSCF SCF THIRD
RUNNING A THIRD DERIVATIVE CALCULATION
INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
NS = 3
TSHELL = 10
NBFAO = 14
NUMIJ = 105
IOCC = 1
KOCC = 6
JOCC = 7
ISTYPE = 4
ICTYPE = 1
NDERIV = 3
NTYPES = 6
IMEM = 1
IMEM2 = 9
IMEM4 = 27
LARGL = 2
NUMNUM = 4277
IDRVT = 1
IDRVF = 2
N3N = 9
I2N3N = 45
I3N3N = 165
IPRNT = 0
ENUC = 6.1015722377
ESCF = -38.9404863620
ALP MATRIX
1 2 3 4 5 6 7
------------------------------------------------------------------------------------------
1 2.0000000 1.9861097 1.9861097 1.0000000 0.0138903 0.0138903 0.0000000
2 1.9861097 1.9861097 1.9723162 0.9930548 0.0136907 0.0001028 0.0000000
3 1.9861097 1.9723162 1.9861097 0.9930548 0.0001028 0.0136907 0.0000000
4 1.0000000 0.9930548 0.9930548 0.5000000 0.0069452 0.0069452 0.0000000
5 0.0138903 0.0136907 0.0001028 0.0069452 0.0138903 0.0000969 0.0000000
6 0.0138903 0.0001028 0.0136907 0.0069452 0.0000969 0.0138903 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
BET MATRIX
1 2 3 4 5 6 7
------------------------------------------------------------------------------------------
1 -1.0000000 -0.9930548 -0.9930548 -0.5000000 -0.0069452 -0.0069452 0.0000000
2 -0.9930548 -0.9930548 -0.9849720 -0.4965274 -0.0140132 -0.0827893 0.0000000
3 -0.9930548 -0.9849720 -0.9930548 -0.4965274 -0.0827893 -0.0140132 0.0000000
4 -0.5000000 -0.4965274 -0.4965274 -0.5000000 -0.0034726 -0.0034726 0.0000000
5 -0.0069452 -0.0140132 -0.0827893 -0.0034726 -0.0069452 0.0011376 0.0000000
6 -0.0069452 -0.0827893 -0.0140132 -0.0034726 0.0011376 -0.0069452 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NO. FOCC NSORB NSTR NEND
1 2.00000 1 1 1
2 1.98611 1 2 2
3 1.98611 1 3 3
4 1.00000 2 4 5
5 0.01389 1 6 6
6 0.01389 1 7 7
7 0.00000 7 8 14
ONE ELECTRON SIZE = 17198
SPACE USED BEFORE STORING DERIVATIVES = 78903
SPACE LEFT = 621097
TWO ELECTRON SIZE = 125950 IUNIT = 4277
************************************************************
**THE 38 FILE NEEDS TO BE 368 RECORDS (1K BYTES EACH)**
************************************************************
ITOTAL = 69454 MAXCOR = 700000
TOTAL EA
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000
TOTAL EAB
1 2 3 4 5 6 7 8 9
------------------------------------------------------------------------------------------------------------------
1 0.0088632
2 0.0000000 0.2954207
3 0.0000000 0.0000000 0.1106121
4 -0.0044316 0.0000000 0.0000000 -0.0035983
5 0.0000000 -0.1477104 0.1096740 0.0000000 0.2002586
6 0.0000000 0.0550172 -0.0553061 0.0000000 -0.0823456 0.0438979
7 -0.0044316 0.0000000 0.0000000 0.0080299 0.0000000 0.0000000 -0.0035983
8 0.0000000 -0.1477104 -0.1096740 0.0000000 -0.0525483 0.0273284 0.0000000 0.2002586
9 0.0000000 -0.0550172 -0.0553061 0.0000000 -0.0273284 0.0114082 0.0000000 0.0823456 0.0438979
TOTAL EABC
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
1 1 1 1 TO 10
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.1186296162
0.0000000000 0.6272637469 0.0000000000 0.0000000000 -0.1571918982
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
2 1 1 11 TO 28
0.0000000000 -0.1447854363 0.0593148081 -0.0774444773 0.0000000000
0.0000000000 0.0593148081 0.0000000000 0.0000000000 0.0000000000
0.5769436356 -0.3136318735 0.0000000000 -0.3136318735 0.1022027326
0.0000000000 0.0706507929 0.0785959491
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
2 2 1 29 TO 46
0.0000000000 0.0774444773 -0.0653791766 0.1111149568 0.0000000000
0.0000000000 -0.0483817993 0.0000000000 0.0000000000 0.0000000000
-0.5769436356 0.3726987400 0.0000000000 0.3271942165 -0.0864267628
0.0000000000 -0.1022027326 -0.0624962226
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
2 2 2 47 TO 56
0.0000000000 -0.1166990874 0.0000000000 0.5744253685 0.0514139835
0.0000000000 -0.3567276498 0.0000000000 0.0754143074 0.0544463594
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
3 1 1 57 TO 74
0.0000000000 0.1447854363 0.0593148081 0.0774444773 0.0000000000
0.0000000000 0.0593148081 0.0000000000 0.0000000000 0.0000000000
-0.5769436356 -0.3136318735 0.0000000000 -0.3136318735 -0.1022027326
0.0000000000 -0.0706507929 0.0785959491
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
3 2 1 75 TO 101
0.0000000000 0.0000000000 0.0060643685 0.0336704795 0.0000000000
0.0000000000 -0.0109330088 0.0000000000 0.0000000000 -0.0336704795
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0590668665
0.0000000000 -0.0135623431 -0.0157759698 -0.0109330088 0.0000000000
0.0000000000 0.0000000000 -0.0135623431 0.0157759698 0.0000000000
0.0000000000 -0.0160997265
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
3 2 2 102 TO 119
0.0000000000 0.0392546101 0.0139651931 0.0055841306 0.0000000000
0.0000000000 -0.0030321842 0.0000000000 0.0000000000 0.0000000000
0.0025182671 -0.0159710902 0.0000000000 0.0295334332 0.0110124554
0.0000000000 0.0267884252 0.0080498632
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
3 3 1 120 TO 137
0.0000000000 -0.0774444773 -0.0653791766 -0.1111149568 0.0000000000
0.0000000000 -0.0483817993 0.0000000000 0.0000000000 0.0000000000
0.5769436356 0.3726987400 0.0000000000 0.3271942165 0.0864267628
0.0000000000 0.1022027326 -0.0624962226
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
3 3 2 138 TO 155
0.0000000000 -0.0392546101 0.0139651931 -0.0055841306 0.0000000000
0.0000000000 -0.0030321842 0.0000000000 0.0000000000 0.0000000000
-0.0025182671 -0.0159710902 0.0000000000 0.0295334332 -0.0110124554
0.0000000000 -0.0267884252 0.0080498632
ATOM 1 ATOM 2 ATOM 3 DEGREES OF FREEDOM
3 3 3 156 TO 165
0.0000000000 0.1166990874 0.0000000000 -0.5744253685 0.0514139835
0.0000000000 -0.3567276498 0.0000000000 -0.0754143074 0.0544463594
SYMMETRIZED EAB
1 2 3 4 5 6 7 8 9
------------------------------------------------------------------------------------------------------------------
1 0.0088632 0.0000000 0.0000000 -0.0044316 0.0000000 0.0000000 -0.0044316 0.0000000 0.0000000
2 0.0000000 0.2954207 0.0000000 0.0000000 -0.1477104 0.0550172 0.0000000 -0.1477104 -0.0550172
3 0.0000000 0.0000000 0.1106121 0.0000000 0.1096740 -0.0553061 0.0000000 -0.1096740 -0.0553061
4 -0.0044316 0.0000000 0.0000000 -0.0035983 0.0000000 0.0000000 0.0080299 0.0000000 0.0000000
5 0.0000000 -0.1477104 0.1096740 0.0000000 0.2002586 -0.0823456 0.0000000 -0.0525483 -0.0273284
6 0.0000000 0.0550172 -0.0553061 0.0000000 -0.0823456 0.0438979 0.0000000 0.0273284 0.0114082
7 -0.0044316 0.0000000 0.0000000 0.0080299 0.0000000 0.0000000 -0.0035983 0.0000000 0.0000000
8 0.0000000 -0.1477104 -0.1096740 0.0000000 -0.0525483 0.0273284 0.0000000 0.2002586 0.0823456
9 0.0000000 -0.0550172 -0.0553061 0.0000000 -0.0273284 0.0114082 0.0000000 0.0823456 0.0438979
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 19:39
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 443.8796 SEC OR 0 HOUR(S) 7 MINUTE(S) 23.8796 SECONDS
PROGRAM TOTAL CPU TIME = 450.7998 SEC OR 0 HOUR(S) 7 MINUTE(S) 30.7998 SECONDS
PROGRAM TOTAL CONNECT TIME = 1087.0000 SEC OR 0 HOUR(S) 18 MINUTE(S) 7.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:40
THE DIPOLE DERIVATIVE PROGRAM
PARAMETERS
NBASIS = 14
NTRI = 105
NTRI2 = 210
NBFAO = 14
NBFSO = 14
NATOM = 3
N3N = 9
NSYM = 2
IOPEN = 10
NSHELL = 10
NPRIM = 22
IPRNT = 0
INPUT FOR OPEN-SHELL TRIPLET CH2 (DZ)
ENUC = 6.1015722377
ESCF = -38.9404863620
EONE = -63.7532665625
DIPOLE MOMENTS W.R.T. ORIGIN IN DEBYE
DEX = 0.00000000 DNX = 0.00000000 DTX = 0.00000000
DEY = 0.00000000 DNY = 0.00000000 DTY = 0.00000000
DEZ = -3.74807632 DNZ = 4.39512431 DTZ = 0.64704799
TOTAL DIPOLE MOMENT W.R.T. ORIGIN = 0.64704799 DEBYE
**********************************************************************************************************************************
TIMING INFORMATION : TSTOP CALLED SUN, FEB 05 1989 19:40
ELAPSED TIME SINCE LAST CALL TO TSTART
PROGRAM VIRTUAL CPU TIME = 1.5100 SEC OR 0 HOUR(S) 0 MINUTE(S) 1.5100 SECONDS
PROGRAM TOTAL CPU TIME = 1.8899 SEC OR 0 HOUR(S) 0 MINUTE(S) 1.8899 SECONDS
PROGRAM TOTAL CONNECT TIME = 5.0000 SEC OR 0 HOUR(S) 0 MINUTE(S) 5.0000 SECONDS
**********************************************************************************************************************************
TIMING INFORMATION : TSTART CALLED SUN, FEB 05 1989 19:40
COUPLED PERTURBED HARTREE-FOCK PROGRAM FOR GVB-SCF IN THE AO BASIS
PARAMETERS
NBASIS = 14
NTRI = 105
NBFAO = 14
NBATRI = 105
NATOMS = 3
N3N = 9
N3NP3 = 12
N3NXX = 12
IOCC = 1
JOCC = 7
KOCC = 6
NTYPES = 6
NTYPEP = 7
NTREAD = 12
NTYTRI = 28
NCPEX = 6
NORPEX = 4
NCTRI = 21
LVPEX = 2954
ITEST = 1
IORB = 1
IPOL = 1
ICONV = 14
ICORE = 0
IPRNT = 0
RSTART = F
ALPA MATRIX
1 2 3 4 5 6 7
------------------------------------------------------------------------------------------
1 2.0000000 1.9861097 1.9861097 1.0000000 0.0138903 0.0138903 0.0000000
2 1.9861097 1.9861097 1.9723162 0.9930548 0.0136907 0.0001028 0.0000000
3 1.9861097 1.9723162 1.9861097 0.9930548 0.0001028 0.0136907 0.0000000
4 1.0000000 0.9930548 0.9930548 0.5000000 0.0069452 0.0069452 0.0000000
5 0.0138903 0.0136907 0.0001028 0.0069452 0.0138903 0.0000969 0.0000000
6 0.0138903 0.0001028 0.0136907 0.0069452 0.0000969 0.0138903 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
BETA MATRIX
1 2 3 4 5 6 7
------------------------------------------------------------------------------------------
1 -1.0000000 -0.9930548 -0.9930548 -0.5000000 -0.0069452 -0.0069452 0.0000000
2 -0.9930548 -0.9930548 -0.9849720 -0.4965274 -0.0140132 -0.0827893 0.0000000
3 -0.9930548 -0.9849720 -0.9930548 -0.4965274 -0.0827893 -0.0140132 0.0000000
4 -0.5000000 -0.4965274 -0.4965274 -0.5000000 -0.0034726 -0.0034726 0.0000000
5 -0.0069452 -0.0140132 -0.0827893 -0.0034726 -0.0069452 0.0011376 0.0000000
6 -0.0069452 -0.0827893 -0.0140132 -0.0034726 0.0011376 -0.0069452 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
IIUNQ = 6 IJUNQ = 12 ICIUNQ = 18
IJGRP = 6
::::::::::::::::::::::::::::::::::
:::REQUIRED MEMORY FOR THIS RUN:::
::::::::::::::::::::::::::::::::::
NADD = 12 MAXVC = 360
IGMAX = 226991 MAXCOR = 650000
FOCC VECTOR FROM FIJ (NON-ZERO CI'S)
1.00000 0.99305 0.99305 0.50000 0.00695 0.00695 0.00000
ALPA MATRIX FROM AIJ (NON-ZERO CI'S)
1 2 3 4 5 6 7
------------------------------------------------------------------------------------------
1 2.0000000 1.9861097 1.9861097 1.0000000 0.0138903 0.0138903 0.0000000
2 1.9861097 1.9861097 1.9723162 0.9930548 0.0136907 0.0001028 0.0000000
3 1.9861097 1.9723162 1.9861097 0.9930548 0.0001028 0.0136907 0.0000000
4 1.0000000 0.9930548 0.9930548 0.5000000 0.0069452 0.0069452 0.0000000
5 0.0138903 0.0136907 0.0001028 0.0069452 0.0138903 0.0000969 0.0000000
6 0.0138903 0.0001028 0.0136907 0.0069452 0.0000969 0.0138903 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
BETA MATRIX FROM BIJ (NON-ZERO CI'S)
1 2 3 4 5 6 7
------------------------------------------------------------------------------------------
1 -1.0000000 -0.9930548 -0.9930548 -0.5000000 -0.0069452 -0.0069452 0.0000000
2 -0.9930548 -0.9930548 -0.9849720 -0.4965274 -0.0140132 -0.0827893 0.0000000
3 -0.9930548 -0.9849720 -0.9930548 -0.4965274 -0.0827893 -0.0140132 0.0000000
4 -0.5000000 -0.4965274 -0.4965274 -0.5000000 -0.0034726 -0.0034726 0.0000000
5 -0.0069452 -0.0140132 -0.0827893 -0.0034726 -0.0069452 0.0011376 0.0000000
6 -0.0069452 -0.0827893 -0.0140132 -0.0034726 0.0011376 -0.0069452 0.0000000
7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
SCF FIRST DERIVATIVE MATRIX
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000000
3 0.0000000 0.0000000 0.0000000
SCF SECOND DERIVATIVE MATRIX
1 2 3 4 5 6 7 8 9
------------------------------------------------------------------------------------------------------------------
1 0.0088632 0.0000000 0.0000000 -0.0044316 0.0000000 0.0000000 -0.0044316 0.0000000 0.0000000
2 0.0000000 0.2954207 0.0000000 0.0000000 -0.1477104 0.0550172 0.0000000 -0.1477104 -0.0550172
3 0.0000000 0.0000000 0.1106121 0.0000000 0.1096740 -0.0553061 0.0000000 -0.1096740 -0.0553061
4 -0.0044316 0.0000000 0.0000000 -0.0035983 0.0000000 0.0000000 0.0080299 0.0000000 0.0000000
5 0.0000000 -0.1477104 0.1096740 0.0000000 0.2002586 -0.0823456 0.0000000 -0.0525483 -0.0273284
6 0.0000000 0.0550172 -0.0553061 0.0000000 -0.0823456 0.0438979 0.0000000 0.0273284 0.0114082
7 -0.0044316 0.0000000 0.0000000 0.0080299 0.0000000 0.0000000 -0.0035983 0.0000000 0.0000000
8 0.0000000 -0.1477104 -0.1096740 0.0000000 -0.0525483 0.0273284 0.0000000 0.2002586 0.0823456
9 0.0000000 -0.0550172 -0.0553061 0.0000000 -0.0273284 0.0114082 0.0000000 0.0823456 0.0438979
SCF ENERGIES
ESCF = -38.9404863620
ENUC = 6.1015722377
ELEC-ONE = -63.7532665625
ELEC-TWO = 18.7112079628
ELEC-TOTAL = -45.0420585998
ETOT = -38.9404863620
D1O MATRIX IN EADER
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 -3.2013594 3.2013594
3 -2.8027376 1.4013688 1.4013688
D1T MATRIX IN EADER
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 1.6554352 -1.6554352
3 1.4323952 -0.7161976 -0.7161976
D1W MATRIX IN EADER
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.1874988 -0.1874988
3 0.1783501 -0.0891750 -0.0891750
EGRAD MATRIX IN EADER
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 -1.3584253 1.3584253
3 -1.1919923 0.5959962 0.5959962
D1E MATRIX IN HAMAT
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 -1.5459241 1.5459241
3 -1.3703424 0.6851712 0.6851712
D1W MATRIX IN HAMAT
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.1874988 -0.1874988
3 0.1783501 -0.0891750 -0.0891750
EGRAD MATRIX IN HAMAT
1 2 3
------------------------------------------
1 0.0000000 0.0000000 0.0000000
2 0.0000000 -1.3584253 1.3584253
3 -1.1919923 0.5959962 0.5959962
CI MATRIX
1 2 3 4 5 6
------------------------------------------------------------------------------
1 -45.0146578
2 0.0220140 -42.3337539
3 0.1625332 0.0211680 -43.0802857
4 0.1625332 0.0102789 0.0000000 -43.0802857
5 0.0220140 0.0000000 0.0102789 0.0211680 -42.3337539
6 0.0000000 0.0220140 0.1625332 0.1625332 0.0220140 -41.1330188
CI ENERGIES
ESCF = -38.9404863620
ENUC = 6.1015722377
ELEC = -45.0420585998
ECITOT = -38.9404863620
DIPOLE MOMENT (ELECTRONIC PART IN DEBYE)
1
------------------
1 0.0000000
2 0.0000000
3 -3.7480763
IGROUP = 1 IFIRST = 1 NABC = 12
NITER = 1 NVEC = 9 NADDV = 9
NITER = 2 NVEC = 9 NADDV = 9
NITER = 3 NVEC = 9 NADDV = 9
NITER = 4 NVEC = 9 NADDV = 9
NITER = 5 NVEC = 9 NADDV = 8
NITER = 6 NVEC = 8 NADDV = 6
NITER = 7 NVEC = 6 NADDV = 6
NITER = 8 NVEC = 6 NADDV = 0
END OF ITERATION NVTOT = 65
LINEAR EQUATION HAS BEEN SOLVED DETERM = 0.7168452669Q-08
::::::::::::::::::::::::::::
:::SUMMARY OF CALCULATION:::
::::::::::::::::::::::::::::