1
1
******************************************************************************
2
tstart called on boromir.chem
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Thu Sep 16 15:15:12 2004
2
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:25:46 2008
4
-----------------------------------------------------------------------
5
PSI3: An Open-Source Ab Initio Electronic Structure Package
8
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
9
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
10
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
11
-----------------------------------------------------------------------
13
PSI3 will perform a RHF CCSD optimization via energy points.
15
The following programs will be executed:
25
optking --disp_irrep --irrep 1
29
input --keepchkpt --chkptgeom --noreorient
42
******************************************************************************
43
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:25:46 2008
10
50
LABEL = 6-31G** CCSD H2O
87
134
-Unique atoms in the canonical coordinate system (a.u.):
89
136
------------ ----------------- ----------------- -----------------
90
OXYGEN 0.000000000000 -0.000000000000 -0.127705012620
91
HYDROGEN 0.000000000000 1.434547523692 1.013385611891
137
OXYGEN 0.000000000000 0.000000000000 -0.127705012634
138
HYDROGEN -0.000000000000 1.434547523692 1.013385611877
94
141
-Geometry in the canonical coordinate system (a.u.):
96
143
------------ ----------------- ----------------- -----------------
97
OXYGEN 0.000000000000 -0.000000000000 -0.127705012620
98
HYDROGEN 0.000000000000 1.434547523692 1.013385611891
99
HYDROGEN 0.000000000000 -1.434547523692 1.013385611891
144
OXYGEN 0.000000000000 0.000000000000 -0.127705012634
145
HYDROGEN -0.000000000000 1.434547523692 1.013385611877
146
HYDROGEN -0.000000000000 -1.434547523692 1.013385611877
102
149
-Geometry in the canonical coordinate system (Angstrom):
104
151
------------ ----------------- ----------------- -----------------
105
OXYGEN 0.000000000000 -0.000000000000 -0.067578587262
106
HYDROGEN 0.000000000000 0.759129912147 0.536260610277
107
HYDROGEN 0.000000000000 -0.759129912147 0.536260610277
152
OXYGEN 0.000000000000 0.000000000000 -0.067578587269
153
HYDROGEN -0.000000000000 0.759129912147 0.536260610269
154
HYDROGEN -0.000000000000 -0.759129912147 0.536260610269
110
157
-Geometry in the reference coordinate system (a.u.):
112
159
------------ ----------------- ----------------- -----------------
113
OXYGEN 0.000000000000 -0.000000000000 -0.127705012620
114
HYDROGEN 0.000000000000 1.434547523692 1.013385611891
115
HYDROGEN 0.000000000000 -1.434547523692 1.013385611891
160
OXYGEN 0.000000000000 0.000000000000 -0.127705012634
161
HYDROGEN -0.000000000000 1.434547523692 1.013385611877
162
HYDROGEN -0.000000000000 -1.434547523692 1.013385611877
118
165
--------------------------------------------------------------------------
227
276
iter total energy delta E delta P diiser
228
277
1 -68.2945751265 7.737181e+01 0.000000e+00 0.000000e+00
229
2 -71.3448673106 3.050292e+00 1.175931e-01 1.190466e+00
230
3 -75.8740206500 4.529153e+00 1.085783e-01 8.573611e-01
231
4 -76.0127771706 1.387565e-01 3.273590e-03 1.989130e-01
232
5 -76.0218018537 9.024683e-03 1.139746e-03 4.393924e-02
233
6 -76.0219748189 1.729652e-04 1.505334e-04 1.118920e-02
234
7 -76.0219974063 2.258741e-05 7.727881e-05 3.902789e-03
235
8 -76.0219978577 4.514293e-07 1.092678e-05 2.893048e-04
236
9 -76.0219978753 1.754037e-08 2.980577e-06 6.228041e-05
237
10 -76.0219978763 1.006896e-09 8.068851e-07 1.132714e-05
238
11 -76.0219978763 2.327738e-11 9.462247e-08 1.728025e-06
239
12 -76.0219978763 2.486900e-12 4.275689e-08 5.148786e-07
240
13 -76.0219978763 -1.421085e-14 2.524559e-09 3.877380e-08
241
14 -76.0219978763 0.000000e+00 5.105209e-10 1.019689e-08
242
15 -76.0219978763 2.842171e-14 1.018598e-10 4.573083e-09
243
16 -76.0219978763 1.421085e-14 1.212461e-11 2.909347e-10
278
2 -71.3448673106 3.050292e+00 1.461731e-01 1.190466e+00
279
3 -75.8740206500 4.529153e+00 1.386292e-01 8.573611e-01
280
4 -76.0127771706 1.387565e-01 3.571875e-03 1.989130e-01
281
5 -76.0218018537 9.024683e-03 1.255711e-03 4.393924e-02
282
6 -76.0219748189 1.729652e-04 1.594762e-04 1.118920e-02
283
7 -76.0219974063 2.258741e-05 7.979152e-05 3.902789e-03
284
8 -76.0219978577 4.514293e-07 1.227064e-05 2.893048e-04
285
9 -76.0219978753 1.754033e-08 3.631956e-06 6.228041e-05
286
10 -76.0219978763 1.006896e-09 9.827202e-07 1.132714e-05
287
11 -76.0219978763 2.329159e-11 1.193354e-07 1.728025e-06
288
12 -76.0219978763 2.486900e-12 5.349900e-08 5.148786e-07
289
13 -76.0219978763 -2.842171e-14 2.824306e-09 3.877380e-08
290
14 -76.0219978763 2.842171e-14 6.149917e-10 1.019689e-08
291
15 -76.0219978763 4.263256e-14 1.063461e-10 4.573084e-09
292
16 -76.0219978763 -1.421085e-14 1.439425e-11 2.909375e-10
245
294
Orbital energies (a.u.):
267
316
virial theorem = 1.996607203776
268
317
wavefunction norm = 1.000000000000
269
318
******************************************************************************
270
tstop called on boromir.chem
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:25:46 2008
273
user time = 0.03 seconds = 0.00 minutes
322
user time = 0.01 seconds = 0.00 minutes
274
323
system time = 0.00 seconds = 0.00 minutes
275
324
total time = 0 seconds = 0.00 minutes
276
325
******************************************************************************
277
tstart called on boromir.chem
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Thu Sep 16 15:15:12 2004
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:25:46 2008
281
330
**************************************************
282
* TRANSQT: Program to transform integrals from *
331
* TRANSQT2: Program to transform integrals from *
283
332
* the SO basis to the MO basis. *
285
334
* Daniel, David, & Justin *
287
335
**************************************************
290
339
-----------------
292
Reference orbitals = RHF
296
Delete Restricted Docc = No
298
Memory (Mbytes) = 256.0
311
Frozen Core OEI file = 35
313
Delete TEI source file = Yes
314
Add TPDM Ref Part = No
315
Do Bare OEI tranform = Yes
316
Do FZC OEI tranform = Yes
321
Print Sorted TE Ints = No
322
Print Sorted OE Ints = No
324
Check C Orthonormality = No
327
Semicanonical orbitals = No
330
Chkpt File Parameters:
336
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
337
----- ----- ----- ------ ------ ------ ------ ------
343
Nuclear Repulsion Energy = 9.0772388468
344
Total SCF Energy = -76.0219978763
346
Reading one-electron integrals...done.
348
Pre-sorting two-electron ints...
351
Frozen core energy = 0.000000000000000
352
Transforming two-electron ints...
354
Sorting half-transformed integrals...
355
Finished half-transform...
356
Working on second half...
358
Transformation finished.
359
Two-electron integrals written to file72.
361
Transforming one-electron integrals...
362
One-electron integrals written to file 35.
363
Frozen-core operator written to file 35.
364
******************************************************************************
365
tstop called on boromir.chem
366
Thu Sep 16 15:15:14 2004
368
user time = 0.24 seconds = 0.00 minutes
369
system time = 1.41 seconds = 0.02 minutes
370
total time = 2 seconds = 0.03 minutes
371
******************************************************************************
372
tstart called on boromir.chem
373
Thu Sep 16 15:15:14 2004
346
Delete TEI File = Yes
347
Memory (Mbytes) = 256.0
355
Number of active MOs = 25
357
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
358
----- ----- ------ ------ ------ ------ ------
364
Nuclear Rep. energy (chkpt) = 9.07723884680363
365
SCF energy (chkpt) = -76.02199787629841
367
Presorting SO-basis two-electron integrals.
368
Sorting File: SO Ints (pq,rs) nbuckets = 1
369
Frozen-core energy = 0.000000000000000
370
Starting first half-transformation.
371
Sorting half-transformed integrals.
372
Starting second half-transformation.
373
Two-electron integral transformation complete.
374
******************************************************************************
375
tstop called on augustus.chemistry.gatech.edu
376
Wed Mar 12 18:25:47 2008
378
user time = 0.02 seconds = 0.00 minutes
379
system time = 0.01 seconds = 0.00 minutes
380
total time = 1 seconds = 0.02 minutes
381
******************************************************************************
382
tstart called on augustus.chemistry.gatech.edu
383
Wed Mar 12 18:25:47 2008
376
386
**************************
409
419
Nuclear Rep. energy (chkpt) = 9.07723884680363
410
420
SCF energy (chkpt) = -76.02199787629841
412
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
413
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
414
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
416
One-electron energy = -122.88009001163682
417
Two-electron (AA) energy = 14.41616333304434
418
Two-electron (BB) energy = 14.41616333304434
419
Two-electron (AB) energy = 23.36468995549048
420
Two-electron energy = 37.78085328853481
422
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
423
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
424
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
425
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
426
Total: 0.043 (MW) / 0.341 (MB)
428
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
429
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
430
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
431
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
432
Total: 0.011 (MW) / 0.086 (MB)
434
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
435
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
436
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
437
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
438
Total: 0.003 (MW) / 0.022 (MB)
441
Sorting File: A <ij|kl> nbuckets = 1
442
Sorting File: B(+) <ab|cd> nbuckets = 1
443
Sorting File: C <ia|jb> nbuckets = 1
444
Sorting File: D <ij|ab> nbuckets = 1
445
Sorting File: E <ai|jk> nbuckets = 1
446
Sorting File: F <ia|bc> nbuckets = 1
447
One-electron energy = -122.88009001163681
448
Two-electron (AA) energy = 14.41616333304432
449
Two-electron (BB) energy = 14.41616333304432
450
Two-electron (AB) energy = 23.36468995549046
451
Two-electron energy = 37.78085328853478
421
452
Frozen-core energy (transqt) = 0.00000000000000
422
Reference energy = -76.02199787629839
453
Reference energy = -76.02199787629840
423
454
******************************************************************************
424
tstop called on boromir.chem
425
Thu Sep 16 15:15:14 2004
455
tstop called on augustus.chemistry.gatech.edu
456
Wed Mar 12 18:25:47 2008
427
user time = 0.05 seconds = 0.00 minutes
428
system time = 0.04 seconds = 0.00 minutes
458
user time = 0.02 seconds = 0.00 minutes
459
system time = 0.01 seconds = 0.00 minutes
429
460
total time = 0 seconds = 0.00 minutes
430
461
******************************************************************************
431
tstart called on boromir.chem
432
Thu Sep 16 15:15:14 2004
462
tstart called on augustus.chemistry.gatech.edu
463
Wed Mar 12 18:25:47 2008
434
465
**************************
504
538
3 4 11 14 0.0244548465
506
540
SCF energy (chkpt) = -76.021997876298414
507
Reference energy (file100) = -76.021997876298386
541
Reference energy (file100) = -76.021997876298400
508
542
MP2 correlation energy = -0.200284583171732
509
Total MP2 energy = -76.222282459470122
543
* MP2 total energy = -76.222282459470136
510
544
CCSD correlation energy = -0.208990979379382
511
Total CCSD energy = -76.230988855677765
545
* CCSD total energy = -76.230988855677779
513
547
******************************************************************************
514
tstop called on boromir.chem
515
Thu Sep 16 15:15:15 2004
548
tstop called on augustus.chemistry.gatech.edu
549
Wed Mar 12 18:25:48 2008
517
user time = 0.40 seconds = 0.01 minutes
518
system time = 0.31 seconds = 0.01 minutes
551
user time = 0.19 seconds = 0.00 minutes
552
system time = 0.08 seconds = 0.00 minutes
519
553
total time = 1 seconds = 0.02 minutes
521
555
******* OPTKING: --disp_irrep --irrep 1
523
Cartesian geometry and possibly gradient in a.u. with masses
524
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1277050126
525
1.0 1.00782503 0.0000000000 1.4345475237 1.0133856119
526
1.0 1.00782503 0.0000000000 -1.4345475237 1.0133856119
557
Cartesian geometry in a.u. with masses
558
8.0 15.99491462 0.0000000000 0.0000000000 -0.1277050126
559
1.0 1.00782503 -0.0000000000 1.4345475237 1.0133856119
560
1.0 1.00782503 -0.0000000000 -1.4345475237 1.0133856119
528
562
Generating simple internals
623
1 0.0000000 -0.0000000 -0.1281405
624
2 0.0000000 1.4399678 1.0168410
625
3 0.0000000 -1.4399678 1.0168410
657
1 0.0000000 0.0000000 -0.1281405
658
2 -0.0000000 1.4399678 1.0168410
659
3 -0.0000000 -1.4399678 1.0168410
627
661
******** OPTKING execution completed ********
629
663
******************************************************************************
630
tstart called on boromir.chem
631
Thu Sep 16 15:15:15 2004
664
tstart called on augustus.chemistry.gatech.edu
665
Wed Mar 12 18:25:49 2008
634
668
-Geometry before Center-of-Mass shift (a.u.):
636
670
------------ ----------------- ----------------- -----------------
637
OXYGEN 0.000000000000 -0.000000000000 -0.128140451629
638
HYDROGEN 0.000000000000 1.439967783077 1.016840978424
639
HYDROGEN 0.000000000000 -1.439967783077 1.016840978424
671
OXYGEN 0.000000000000 0.000000000000 -0.128140451644
672
HYDROGEN -0.000000000000 1.439967783077 1.016840978410
673
HYDROGEN -0.000000000000 -1.439967783077 1.016840978410
642
676
-Rotational constants (cm-1) :
704
738
-Unique atoms in the canonical coordinate system (a.u.):
706
740
------------ ----------------- ----------------- -----------------
707
OXYGEN 0.000000000000 -0.000000000000 -0.128140451629
708
HYDROGEN 0.000000000000 1.439967783077 1.016840978424
741
OXYGEN 0.000000000000 0.000000000000 -0.128140451644
742
HYDROGEN -0.000000000000 1.439967783077 1.016840978410
711
745
-Geometry in the canonical coordinate system (a.u.):
713
747
------------ ----------------- ----------------- -----------------
714
OXYGEN 0.000000000000 -0.000000000000 -0.128140451629
715
HYDROGEN 0.000000000000 1.439967783077 1.016840978424
716
HYDROGEN 0.000000000000 -1.439967783077 1.016840978424
748
OXYGEN 0.000000000000 0.000000000000 -0.128140451644
749
HYDROGEN -0.000000000000 1.439967783077 1.016840978410
750
HYDROGEN -0.000000000000 -1.439967783077 1.016840978410
719
753
-Geometry in the canonical coordinate system (Angstrom):
721
755
------------ ----------------- ----------------- -----------------
722
OXYGEN 0.000000000000 -0.000000000000 -0.067809011679
723
HYDROGEN 0.000000000000 0.761998190097 0.538089111633
724
HYDROGEN 0.000000000000 -0.761998190097 0.538089111633
756
OXYGEN 0.000000000000 0.000000000000 -0.067809011686
757
HYDROGEN -0.000000000000 0.761998190097 0.538089111625
758
HYDROGEN -0.000000000000 -0.761998190097 0.538089111625
727
761
-Geometry in the reference coordinate system (a.u.):
729
763
------------ ----------------- ----------------- -----------------
730
OXYGEN 0.000000000000 -0.000000000000 -0.128140451629
731
HYDROGEN 0.000000000000 1.439967783077 1.016840978424
732
HYDROGEN 0.000000000000 -1.439967783077 1.016840978424
764
OXYGEN 0.000000000000 0.000000000000 -0.128140451644
765
HYDROGEN -0.000000000000 1.439967783077 1.016840978410
766
HYDROGEN -0.000000000000 -1.439967783077 1.016840978410
735
769
--------------------------------------------------------------------------
786
820
Wrote 13617 two-electron integrals to IWL file 33
788
822
******************************************************************************
789
tstop called on boromir.chem
790
Thu Sep 16 15:15:15 2004
823
tstop called on augustus.chemistry.gatech.edu
824
Wed Mar 12 18:25:49 2008
792
user time = 0.04 seconds = 0.00 minutes
793
system time = 0.01 seconds = 0.00 minutes
826
user time = 0.02 seconds = 0.00 minutes
827
system time = 0.00 seconds = 0.00 minutes
794
828
total time = 0 seconds = 0.00 minutes
795
829
******************************************************************************
796
tstart called on boromir.chem
797
Thu Sep 16 15:15:15 2004
830
tstart called on augustus.chemistry.gatech.edu
831
Wed Mar 12 18:25:49 2008
800
834
------------------------------------------
844
880
iter total energy delta E delta P diiser
845
881
1 -68.3022934146 7.734660e+01 0.000000e+00 0.000000e+00
846
2 -71.3490318052 3.046738e+00 1.170437e-01 1.188518e+00
847
3 -75.8768029556 4.527771e+00 1.079886e-01 8.598580e-01
848
4 -76.0127025215 1.358996e-01 3.243996e-03 1.964153e-01
849
5 -76.0214127780 8.710257e-03 1.119268e-03 4.199939e-02
850
6 -76.0215849904 1.722123e-04 1.508274e-04 1.117867e-02
851
7 -76.0216074742 2.248381e-05 7.745901e-05 3.897444e-03
852
8 -76.0216079215 4.473112e-07 1.080986e-05 2.917588e-04
853
9 -76.0216079386 1.715621e-08 2.928647e-06 6.214621e-05
854
10 -76.0216079396 9.773800e-10 7.889956e-07 1.135313e-05
855
11 -76.0216079396 2.269473e-11 9.285552e-08 1.710855e-06
856
12 -76.0216079396 2.557954e-12 4.291507e-08 5.189703e-07
857
13 -76.0216079396 -2.842171e-14 2.592985e-09 3.894283e-08
858
14 -76.0216079396 -1.421085e-14 5.043661e-10 1.019036e-08
859
15 -76.0216079396 2.842171e-14 1.027090e-10 4.609914e-09
860
16 -76.0216079396 -2.842171e-14 1.216251e-11 2.933548e-10
882
2 -71.3490318052 3.046738e+00 1.454264e-01 1.188518e+00
883
3 -75.8768029556 4.527771e+00 1.378526e-01 8.598580e-01
884
4 -76.0127025215 1.358996e-01 3.544186e-03 1.964153e-01
885
5 -76.0214127780 8.710257e-03 1.234782e-03 4.199939e-02
886
6 -76.0215849904 1.722123e-04 1.597444e-04 1.117867e-02
887
7 -76.0216074742 2.248381e-05 7.996823e-05 3.897444e-03
888
8 -76.0216079215 4.473112e-07 1.213708e-05 2.917588e-04
889
9 -76.0216079386 1.715622e-08 3.569312e-06 6.214621e-05
890
10 -76.0216079396 9.774226e-10 9.607349e-07 1.135313e-05
891
11 -76.0216079396 2.270895e-11 1.171000e-07 1.710855e-06
892
12 -76.0216079396 2.501110e-12 5.370252e-08 5.189703e-07
893
13 -76.0216079396 0.000000e+00 2.909606e-09 3.894283e-08
894
14 -76.0216079396 2.842171e-14 6.074649e-10 1.019036e-08
895
15 -76.0216079396 -5.684342e-14 1.072311e-10 4.609915e-09
896
16 -76.0216079396 2.842171e-14 1.442227e-11 2.933538e-10
862
898
Orbital energies (a.u.):
884
920
virial theorem = 1.996439235345
885
921
wavefunction norm = 1.000000000000
886
922
******************************************************************************
887
tstop called on boromir.chem
888
Thu Sep 16 15:15:15 2004
923
tstop called on augustus.chemistry.gatech.edu
924
Wed Mar 12 18:25:49 2008
890
user time = 0.02 seconds = 0.00 minutes
891
system time = 0.01 seconds = 0.00 minutes
926
user time = 0.01 seconds = 0.00 minutes
927
system time = 0.00 seconds = 0.00 minutes
892
928
total time = 0 seconds = 0.00 minutes
893
929
******************************************************************************
894
tstart called on boromir.chem
895
Thu Sep 16 15:15:15 2004
930
tstart called on augustus.chemistry.gatech.edu
931
Wed Mar 12 18:25:49 2008
898
934
**************************************************
899
* TRANSQT: Program to transform integrals from *
935
* TRANSQT2: Program to transform integrals from *
900
936
* the SO basis to the MO basis. *
902
938
* Daniel, David, & Justin *
904
939
**************************************************
907
943
-----------------
909
Reference orbitals = RHF
913
Delete Restricted Docc = No
915
Memory (Mbytes) = 256.0
928
Frozen Core OEI file = 35
930
Delete TEI source file = Yes
931
Add TPDM Ref Part = No
932
Do Bare OEI tranform = Yes
933
Do FZC OEI tranform = Yes
938
Print Sorted TE Ints = No
939
Print Sorted OE Ints = No
941
Check C Orthonormality = No
944
Semicanonical orbitals = No
947
Chkpt File Parameters:
953
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
954
----- ----- ----- ------ ------ ------ ------ ------
960
Nuclear Repulsion Energy = 9.0443083863
961
Total SCF Energy = -76.0216079396
963
Reading one-electron integrals...done.
965
Pre-sorting two-electron ints...
968
Frozen core energy = 0.000000000000000
969
Transforming two-electron ints...
971
Sorting half-transformed integrals...
972
Finished half-transform...
973
Working on second half...
975
Transformation finished.
976
Two-electron integrals written to file72.
978
Transforming one-electron integrals...
979
One-electron integrals written to file 35.
980
Frozen-core operator written to file 35.
981
******************************************************************************
982
tstop called on boromir.chem
983
Thu Sep 16 15:15:17 2004
985
user time = 0.18 seconds = 0.00 minutes
986
system time = 1.49 seconds = 0.02 minutes
987
total time = 2 seconds = 0.03 minutes
988
******************************************************************************
989
tstart called on boromir.chem
990
Thu Sep 16 15:15:17 2004
950
Delete TEI File = Yes
951
Memory (Mbytes) = 256.0
959
Number of active MOs = 25
961
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
962
----- ----- ------ ------ ------ ------ ------
968
Nuclear Rep. energy (chkpt) = 9.04430838633888
969
SCF energy (chkpt) = -76.02160793963355
971
Presorting SO-basis two-electron integrals.
972
Sorting File: SO Ints (pq,rs) nbuckets = 1
973
Frozen-core energy = 0.000000000000000
974
Starting first half-transformation.
975
Sorting half-transformed integrals.
976
Starting second half-transformation.
977
Two-electron integral transformation complete.
978
******************************************************************************
979
tstop called on augustus.chemistry.gatech.edu
980
Wed Mar 12 18:25:50 2008
982
user time = 0.02 seconds = 0.00 minutes
983
system time = 0.01 seconds = 0.00 minutes
984
total time = 1 seconds = 0.02 minutes
985
******************************************************************************
986
tstart called on augustus.chemistry.gatech.edu
987
Wed Mar 12 18:25:50 2008
993
990
**************************
1026
1023
Nuclear Rep. energy (chkpt) = 9.04430838633888
1027
SCF energy (chkpt) = -76.02160793963350
1029
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
1030
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
1031
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
1033
One-electron energy = -122.82120788653079
1034
Two-electron (AA) energy = 14.40526552792685
1035
Two-electron (BB) energy = 14.40526552792685
1024
SCF energy (chkpt) = -76.02160793963355
1026
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
1027
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
1028
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
1029
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
1030
Total: 0.043 (MW) / 0.341 (MB)
1032
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
1033
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
1034
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
1035
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
1036
Total: 0.011 (MW) / 0.086 (MB)
1038
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
1039
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
1040
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
1041
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
1042
Total: 0.003 (MW) / 0.022 (MB)
1045
Sorting File: A <ij|kl> nbuckets = 1
1046
Sorting File: B(+) <ab|cd> nbuckets = 1
1047
Sorting File: C <ia|jb> nbuckets = 1
1048
Sorting File: D <ij|ab> nbuckets = 1
1049
Sorting File: E <ai|jk> nbuckets = 1
1050
Sorting File: F <ia|bc> nbuckets = 1
1051
One-electron energy = -122.82120788653081
1052
Two-electron (AA) energy = 14.40526552792684
1053
Two-electron (BB) energy = 14.40526552792684
1036
1054
Two-electron (AB) energy = 23.35002603263154
1037
Two-electron energy = 37.75529156055839
1055
Two-electron energy = 37.75529156055838
1038
1056
Frozen-core energy (transqt) = 0.00000000000000
1039
Reference energy = -76.02160793963353
1057
Reference energy = -76.02160793963355
1040
1058
******************************************************************************
1041
tstop called on boromir.chem
1042
Thu Sep 16 15:15:17 2004
1059
tstop called on augustus.chemistry.gatech.edu
1060
Wed Mar 12 18:25:50 2008
1044
user time = 0.04 seconds = 0.00 minutes
1045
system time = 0.05 seconds = 0.00 minutes
1062
user time = 0.02 seconds = 0.00 minutes
1063
system time = 0.01 seconds = 0.00 minutes
1046
1064
total time = 0 seconds = 0.00 minutes
1047
1065
******************************************************************************
1048
tstart called on boromir.chem
1049
Thu Sep 16 15:15:17 2004
1066
tstart called on augustus.chemistry.gatech.edu
1067
Wed Mar 12 18:25:50 2008
1051
1069
**************************
1083
1104
------------------------------
1084
1105
Iter Energy RMS T1Diag D1Diag New D1Diag
1085
1106
---- --------------------- --------- ---------- ---------- ----------
1086
0 -0.068248314471774 0.000e+00 0.005803 0.012514 0.012514
1087
1 -0.205162209992997 2.071e-01 0.007987 0.024097 0.024097
1088
2 -0.207014479015226 3.923e-02 0.004824 0.009440 0.009440
1089
3 -0.209075545983336 1.025e-02 0.005013 0.009630 0.009630
1090
4 -0.209230770335435 3.594e-03 0.005538 0.011028 0.011028
1091
5 -0.209236399059299 1.117e-03 0.005753 0.012151 0.012151
1092
6 -0.209241520609592 3.509e-04 0.005839 0.012578 0.012578
1093
7 -0.209238096369604 7.419e-05 0.005852 0.012652 0.012652
1094
8 -0.209236466384697 1.591e-05 0.005854 0.012663 0.012663
1095
9 -0.209236674814213 3.139e-06 0.005854 0.012664 0.012664
1096
10 -0.209236604899593 6.604e-07 0.005854 0.012664 0.012664
1097
11 -0.209236616790576 1.199e-07 0.005854 0.012664 0.012664
1098
12 -0.209236614994181 2.379e-08 0.005854 0.012664 0.012664
1107
0 -0.057443167550151 0.000e+00 0.005803 0.012514 0.012514
1108
1 -0.204632177310526 2.306e-01 0.004976 0.011739 0.011739
1109
2 -0.205918727447872 3.863e-02 0.005421 0.012939 0.012939
1110
3 -0.208815424102756 1.017e-02 0.005591 0.012274 0.012274
1111
4 -0.209157355810249 2.329e-03 0.005836 0.012662 0.012662
1112
5 -0.209219981050120 4.962e-04 0.005841 0.012622 0.012622
1113
6 -0.209234377705882 1.042e-04 0.005851 0.012652 0.012652
1114
7 -0.209236681478941 2.292e-05 0.005852 0.012658 0.012658
1115
8 -0.209236477365295 6.474e-06 0.005853 0.012662 0.012662
1116
9 -0.209236648620124 1.943e-06 0.005854 0.012664 0.012664
1117
10 -0.209236609775263 6.184e-07 0.005854 0.012664 0.012664
1118
11 -0.209236616708756 1.622e-07 0.005854 0.012664 0.012664
1119
12 -0.209236615220222 3.102e-08 0.005854 0.012664 0.012664
1100
1121
Iterations converged.
1103
1124
Largest TIA Amplitudes:
1115
1136
Largest TIjAb Amplitudes:
1116
3 3 11 11 -0.0519086278
1117
4 4 14 14 -0.0398415890
1118
2 2 2 2 -0.0307236522
1137
3 3 11 11 -0.0519086276
1138
4 4 14 14 -0.0398415893
1139
2 2 2 2 -0.0307236540
1119
1140
4 4 15 15 -0.0287827207
1120
2 3 2 11 0.0257307867
1121
3 2 11 2 0.0257307867
1122
3 4 11 16 -0.0248186971
1123
4 3 16 11 -0.0248186971
1124
4 4 16 16 -0.0245752700
1125
3 4 11 14 0.0245317699
1141
2 3 2 11 0.0257307872
1142
3 2 11 2 0.0257307872
1143
3 4 11 16 -0.0248186977
1144
4 3 16 11 -0.0248186977
1145
4 4 16 16 -0.0245752702
1146
3 4 11 14 -0.0245317703
1127
SCF energy (chkpt) = -76.021607939633498
1128
Reference energy (file100) = -76.021607939633526
1129
MP2 correlation energy = -0.068248314471774
1130
Total MP2 energy = -76.089856254105300
1131
CCSD correlation energy = -0.209236614994181
1132
Total CCSD energy = -76.230844554627708
1148
SCF energy (chkpt) = -76.021607939633554
1149
Reference energy (file100) = -76.021607939633554
1150
MP2 correlation energy = -0.200534412894685
1151
* MP2 total energy = -76.222142352528238
1152
CCSD correlation energy = -0.209236615220222
1153
* CCSD total energy = -76.230844554853775
1134
1155
******************************************************************************
1135
tstop called on boromir.chem
1136
Thu Sep 16 15:15:18 2004
1156
tstop called on augustus.chemistry.gatech.edu
1157
Wed Mar 12 18:25:51 2008
1138
user time = 0.46 seconds = 0.01 minutes
1139
system time = 0.31 seconds = 0.01 minutes
1159
user time = 0.20 seconds = 0.00 minutes
1160
system time = 0.10 seconds = 0.00 minutes
1140
1161
total time = 1 seconds = 0.02 minutes
1142
1163
******* OPTKING: --energy_save
1144
Cartesian geometry and possibly gradient in a.u. with masses
1145
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1281404516
1146
1.0 1.00782503 0.0000000000 1.4399677831 1.0168409784
1147
1.0 1.00782503 0.0000000000 -1.4399677831 1.0168409784
1165
Cartesian geometry in a.u. with masses
1166
8.0 15.99491462 0.0000000000 0.0000000000 -0.1281404516
1167
1.0 1.00782503 -0.0000000000 1.4399677831 1.0168409784
1168
1.0 1.00782503 -0.0000000000 -1.4399677831 1.0168409784
1149
1170
Simple Internal Coordinates and Values
1171
1 0.0000000 -0.0000000 -0.1272694
1172
2 0.0000000 1.4291287 1.0099286
1173
3 0.0000000 -1.4291287 1.0099286
1192
1 0.0000000 0.0000000 -0.1272694
1193
2 -0.0000000 1.4291287 1.0099286
1194
3 -0.0000000 -1.4291287 1.0099286
1175
1196
******** OPTKING execution completed ********
1177
1198
******************************************************************************
1178
tstart called on boromir.chem
1179
Thu Sep 16 15:15:18 2004
1199
tstart called on augustus.chemistry.gatech.edu
1200
Wed Mar 12 18:25:52 2008
1182
1203
-Geometry before Center-of-Mass shift (a.u.):
1184
1205
------------ ----------------- ----------------- -----------------
1185
OXYGEN 0.000000000000 -0.000000000000 -0.127269360624
1186
HYDROGEN 0.000000000000 1.429128703108 1.009928555229
1187
HYDROGEN 0.000000000000 -1.429128703108 1.009928555229
1206
OXYGEN 0.000000000000 0.000000000000 -0.127269360638
1207
HYDROGEN -0.000000000000 1.429128703108 1.009928555215
1208
HYDROGEN -0.000000000000 -1.429128703108 1.009928555215
1190
1211
-Rotational constants (cm-1) :
1252
1273
-Unique atoms in the canonical coordinate system (a.u.):
1254
1275
------------ ----------------- ----------------- -----------------
1255
OXYGEN 0.000000000000 -0.000000000000 -0.127269360624
1256
HYDROGEN 0.000000000000 1.429128703108 1.009928555229
1276
OXYGEN 0.000000000000 0.000000000000 -0.127269360638
1277
HYDROGEN -0.000000000000 1.429128703108 1.009928555215
1259
1280
-Geometry in the canonical coordinate system (a.u.):
1261
1282
------------ ----------------- ----------------- -----------------
1262
OXYGEN 0.000000000000 -0.000000000000 -0.127269360624
1263
HYDROGEN 0.000000000000 1.429128703108 1.009928555229
1264
HYDROGEN 0.000000000000 -1.429128703108 1.009928555229
1283
OXYGEN 0.000000000000 0.000000000000 -0.127269360638
1284
HYDROGEN -0.000000000000 1.429128703108 1.009928555215
1285
HYDROGEN -0.000000000000 -1.429128703108 1.009928555215
1267
1288
-Geometry in the canonical coordinate system (Angstrom):
1269
1290
------------ ----------------- ----------------- -----------------
1270
OXYGEN 0.000000000000 -0.000000000000 -0.067348050137
1271
HYDROGEN 0.000000000000 0.756262395578 0.534431214543
1272
HYDROGEN 0.000000000000 -0.756262395578 0.534431214543
1291
OXYGEN 0.000000000000 0.000000000000 -0.067348050145
1292
HYDROGEN -0.000000000000 0.756262395578 0.534431214535
1293
HYDROGEN -0.000000000000 -0.756262395578 0.534431214535
1275
1296
-Geometry in the reference coordinate system (a.u.):
1277
1298
------------ ----------------- ----------------- -----------------
1278
OXYGEN 0.000000000000 -0.000000000000 -0.127269360624
1279
HYDROGEN 0.000000000000 1.429128703108 1.009928555229
1280
HYDROGEN 0.000000000000 -1.429128703108 1.009928555229
1299
OXYGEN 0.000000000000 0.000000000000 -0.127269360638
1300
HYDROGEN -0.000000000000 1.429128703108 1.009928555215
1301
HYDROGEN -0.000000000000 -1.429128703108 1.009928555215
1283
1304
--------------------------------------------------------------------------
1394
1417
iter total energy delta E delta P diiser
1395
1418
1 -76.0223096491 8.513272e+01 0.000000e+00 0.000000e+00
1396
2 -76.0223378365 2.818744e-05 8.019327e-05 1.944743e-03
1397
3 -76.0223404445 2.607984e-06 2.727979e-05 9.936153e-04
1398
4 -76.0223410029 5.584134e-07 1.138172e-05 3.173185e-04
1399
5 -76.0223410496 4.672000e-08 4.458239e-06 8.987623e-05
1400
6 -76.0223410528 3.186017e-09 1.468242e-06 2.109640e-05
1401
7 -76.0223410529 1.029292e-10 2.595328e-07 3.226224e-06
1402
8 -76.0223410529 2.003731e-12 2.527226e-08 4.545971e-07
1403
9 -76.0223410529 5.684342e-14 5.960501e-09 1.095935e-07
1404
10 -76.0223410529 4.263256e-14 8.884043e-10 1.046123e-08
1405
11 -76.0223410529 1.421085e-14 8.331899e-11 3.311793e-09
1419
2 -76.0223378365 2.818744e-05 1.037950e-04 1.944743e-03
1420
3 -76.0223404445 2.607984e-06 2.923102e-05 9.936153e-04
1421
4 -76.0223410029 5.584133e-07 1.436911e-05 3.173185e-04
1422
5 -76.0223410496 4.672010e-08 5.498282e-06 8.987623e-05
1423
6 -76.0223410528 3.185974e-09 1.798933e-06 2.109640e-05
1424
7 -76.0223410529 1.029434e-10 3.097058e-07 3.226224e-06
1425
8 -76.0223410529 1.989520e-12 3.037482e-08 4.545971e-07
1426
9 -76.0223410529 1.278977e-13 7.347312e-09 1.095935e-07
1427
10 -76.0223410529 0.000000e+00 1.118184e-09 1.046123e-08
1428
11 -76.0223410529 -4.263256e-14 9.030546e-11 3.311794e-09
1407
1430
Correcting phases of orbitals.
1431
1454
virial theorem = 1.996777897707
1432
1455
wavefunction norm = 1.000000000000
1433
1456
******************************************************************************
1434
tstop called on boromir.chem
1435
Thu Sep 16 15:15:18 2004
1457
tstop called on augustus.chemistry.gatech.edu
1458
Wed Mar 12 18:25:52 2008
1437
user time = 0.02 seconds = 0.00 minutes
1438
system time = 0.01 seconds = 0.00 minutes
1460
user time = 0.01 seconds = 0.00 minutes
1461
system time = 0.00 seconds = 0.00 minutes
1439
1462
total time = 0 seconds = 0.00 minutes
1440
1463
******************************************************************************
1441
tstart called on boromir.chem
1442
Thu Sep 16 15:15:18 2004
1464
tstart called on augustus.chemistry.gatech.edu
1465
Wed Mar 12 18:25:52 2008
1445
1468
**************************************************
1446
* TRANSQT: Program to transform integrals from *
1469
* TRANSQT2: Program to transform integrals from *
1447
1470
* the SO basis to the MO basis. *
1449
1472
* Daniel, David, & Justin *
1451
1473
**************************************************
1454
1477
-----------------
1456
Reference orbitals = RHF
1460
Delete Restricted Docc = No
1462
Memory (Mbytes) = 256.0
1464
First Tmp File = 150
1466
Source TEI File = 33
1475
Frozen Core OEI file = 35
1476
Sorted TEI file = 72
1477
Delete TEI source file = Yes
1478
Add TPDM Ref Part = No
1479
Do Bare OEI tranform = Yes
1480
Do FZC OEI tranform = Yes
1485
Print Sorted TE Ints = No
1486
Print Sorted OE Ints = No
1488
Check C Orthonormality = No
1491
Semicanonical orbitals = No
1494
Chkpt File Parameters:
1496
Number of irreps = 4
1500
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1501
----- ----- ----- ------ ------ ------ ------ ------
1507
Nuclear Repulsion Energy = 9.1104096457
1508
Total SCF Energy = -76.0223410529
1510
Reading one-electron integrals...done.
1512
Pre-sorting two-electron ints...
1515
Frozen core energy = 0.000000000000000
1516
Transforming two-electron ints...
1518
Sorting half-transformed integrals...
1519
Finished half-transform...
1520
Working on second half...
1522
Transformation finished.
1523
Two-electron integrals written to file72.
1525
Transforming one-electron integrals...
1526
One-electron integrals written to file 35.
1527
Frozen-core operator written to file 35.
1528
******************************************************************************
1529
tstop called on boromir.chem
1530
Thu Sep 16 15:15:20 2004
1532
user time = 0.26 seconds = 0.00 minutes
1533
system time = 1.41 seconds = 0.02 minutes
1534
total time = 2 seconds = 0.03 minutes
1535
******************************************************************************
1536
tstart called on boromir.chem
1537
Thu Sep 16 15:15:20 2004
1478
Wave function = CCSD
1484
Delete TEI File = Yes
1485
Memory (Mbytes) = 256.0
1489
--------------------
1490
Number of irreps = 4
1493
Number of active MOs = 25
1495
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
1496
----- ----- ------ ------ ------ ------ ------
1502
Nuclear Rep. energy (chkpt) = 9.11040964570882
1503
SCF energy (chkpt) = -76.02234105290799
1505
Presorting SO-basis two-electron integrals.
1506
Sorting File: SO Ints (pq,rs) nbuckets = 1
1507
Frozen-core energy = 0.000000000000000
1508
Starting first half-transformation.
1509
Sorting half-transformed integrals.
1510
Starting second half-transformation.
1511
Two-electron integral transformation complete.
1512
******************************************************************************
1513
tstop called on augustus.chemistry.gatech.edu
1514
Wed Mar 12 18:25:53 2008
1516
user time = 0.02 seconds = 0.00 minutes
1517
system time = 0.01 seconds = 0.00 minutes
1518
total time = 1 seconds = 0.02 minutes
1519
******************************************************************************
1520
tstart called on augustus.chemistry.gatech.edu
1521
Wed Mar 12 18:25:53 2008
1540
1524
**************************
1573
1557
Nuclear Rep. energy (chkpt) = 9.11040964570882
1574
SCF energy (chkpt) = -76.02234105290802
1576
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
1577
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
1578
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
1580
One-electron energy = -122.93930109395940
1581
Two-electron (AA) energy = 14.42711812551783
1582
Two-electron (BB) energy = 14.42711812551783
1583
Two-electron (AB) energy = 23.37943226982475
1584
Two-electron energy = 37.80655039534258
1558
SCF energy (chkpt) = -76.02234105290799
1560
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
1561
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
1562
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
1563
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
1564
Total: 0.043 (MW) / 0.341 (MB)
1566
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
1567
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
1568
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
1569
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
1570
Total: 0.011 (MW) / 0.086 (MB)
1572
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
1573
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
1574
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
1575
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
1576
Total: 0.003 (MW) / 0.022 (MB)
1579
Sorting File: A <ij|kl> nbuckets = 1
1580
Sorting File: B(+) <ab|cd> nbuckets = 1
1581
Sorting File: C <ia|jb> nbuckets = 1
1582
Sorting File: D <ij|ab> nbuckets = 1
1583
Sorting File: E <ai|jk> nbuckets = 1
1584
Sorting File: F <ia|bc> nbuckets = 1
1585
One-electron energy = -122.93930109395943
1586
Two-electron (AA) energy = 14.42711812551784
1587
Two-electron (BB) energy = 14.42711812551784
1588
Two-electron (AB) energy = 23.37943226982476
1589
Two-electron energy = 37.80655039534260
1585
1590
Frozen-core energy (transqt) = 0.00000000000000
1586
Reference energy = -76.02234105290799
1591
Reference energy = -76.02234105290802
1587
1592
******************************************************************************
1588
tstop called on boromir.chem
1589
Thu Sep 16 15:15:20 2004
1593
tstop called on augustus.chemistry.gatech.edu
1594
Wed Mar 12 18:25:53 2008
1591
user time = 0.06 seconds = 0.00 minutes
1596
user time = 0.02 seconds = 0.00 minutes
1592
1597
system time = 0.01 seconds = 0.00 minutes
1593
1598
total time = 0 seconds = 0.00 minutes
1594
1599
******************************************************************************
1595
tstart called on boromir.chem
1596
Thu Sep 16 15:15:20 2004
1600
tstart called on augustus.chemistry.gatech.edu
1601
Wed Mar 12 18:25:53 2008
1598
1603
**************************
1614
1619
Convergence = 1.0e-07
1618
1622
AO Basis = NONE
1619
1624
Cache Level = 2
1620
1625
Cache Type = LOW
1621
1626
Print Level = 0
1622
1628
# Amps to Print = 10
1623
1629
Print MP2 Amps? = No
1624
1630
Analyze T2 Amps = No
1631
Print Pair Ener = No
1626
1634
Solving CC Amplitude Equations
1627
1635
------------------------------
1628
1636
Iter Energy RMS T1Diag D1Diag New D1Diag
1629
1637
---- --------------------- --------- ---------- ---------- ----------
1630
0 -0.200035080805359 0.000e+00 0.000000 0.000000 0.000000
1638
0 -0.200035080805358 0.000e+00 0.000000 0.000000 0.000000
1631
1639
1 -0.204318421828243 2.718e-02 0.004480 0.008826 0.008826
1632
1640
2 -0.208217754357004 9.704e-03 0.005124 0.010232 0.010232
1633
3 -0.208731342443842 2.757e-03 0.005647 0.011784 0.011784
1641
3 -0.208731342443841 2.757e-03 0.005647 0.011784 0.011784
1634
1642
4 -0.208735677331406 6.360e-04 0.005700 0.012088 0.012088
1635
1643
5 -0.208750225153539 2.007e-04 0.005737 0.012276 0.012276
1636
1644
6 -0.208746455150411 6.307e-05 0.005750 0.012345 0.012345
1637
7 -0.208745900599050 1.539e-05 0.005753 0.012363 0.012363
1645
7 -0.208745900599049 1.539e-05 0.005753 0.012363 0.012363
1638
1646
8 -0.208745885567486 2.879e-06 0.005754 0.012366 0.012366
1639
1647
9 -0.208745810196141 6.884e-07 0.005754 0.012366 0.012366
1640
1648
10 -0.208745829924911 1.462e-07 0.005754 0.012366 0.012366
1665
1673
4 4 16 16 -0.0246767925
1666
1674
2 3 2 11 0.0246756546
1667
1675
3 2 11 2 0.0246756546
1668
3 4 11 14 0.0243776291
1676
3 4 11 14 -0.0243776291
1670
SCF energy (chkpt) = -76.022341052908018
1671
Reference energy (file100) = -76.022341052907990
1672
MP2 correlation energy = -0.200035080805359
1673
Total MP2 energy = -76.222376133713354
1678
SCF energy (chkpt) = -76.022341052907990
1679
Reference energy (file100) = -76.022341052908018
1680
MP2 correlation energy = -0.200035080805358
1681
* MP2 total energy = -76.222376133713382
1674
1682
CCSD correlation energy = -0.208745828593414
1675
Total CCSD energy = -76.231086881501398
1683
* CCSD total energy = -76.231086881501426
1677
1685
******************************************************************************
1678
tstop called on boromir.chem
1679
Thu Sep 16 15:15:21 2004
1686
tstop called on augustus.chemistry.gatech.edu
1687
Wed Mar 12 18:25:54 2008
1681
user time = 0.45 seconds = 0.01 minutes
1682
system time = 0.24 seconds = 0.00 minutes
1689
user time = 0.19 seconds = 0.00 minutes
1690
system time = 0.09 seconds = 0.00 minutes
1683
1691
total time = 1 seconds = 0.02 minutes
1685
1693
******* OPTKING: --energy_save
1687
Cartesian geometry and possibly gradient in a.u. with masses
1688
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1272693606
1689
1.0 1.00782503 0.0000000000 1.4291287031 1.0099285552
1690
1.0 1.00782503 0.0000000000 -1.4291287031 1.0099285552
1695
Cartesian geometry in a.u. with masses
1696
8.0 15.99491462 0.0000000000 0.0000000000 -0.1272693606
1697
1.0 1.00782503 -0.0000000000 1.4291287031 1.0099285552
1698
1.0 1.00782503 -0.0000000000 -1.4291287031 1.0099285552
1692
1700
Simple Internal Coordinates and Values
1714
1 0.0000000 -0.0000000 -0.1281384
1715
2 0.0000000 1.4320712 1.0168245
1716
3 0.0000000 -1.4320712 1.0168245
1722
1 0.0000000 0.0000000 -0.1281384
1723
2 -0.0000000 1.4320712 1.0168245
1724
3 -0.0000000 -1.4320712 1.0168245
1718
1726
******** OPTKING execution completed ********
1720
1728
******************************************************************************
1721
tstart called on boromir.chem
1722
Thu Sep 16 15:15:21 2004
1729
tstart called on augustus.chemistry.gatech.edu
1730
Wed Mar 12 18:25:55 2008
1725
1733
-Geometry before Center-of-Mass shift (a.u.):
1727
1735
------------ ----------------- ----------------- -----------------
1728
OXYGEN 0.000000000000 -0.000000000000 -0.128138376358
1729
HYDROGEN 0.000000000000 1.432071189518 1.016824510399
1730
HYDROGEN 0.000000000000 -1.432071189518 1.016824510399
1736
OXYGEN 0.000000000000 0.000000000000 -0.128138376373
1737
HYDROGEN -0.000000000000 1.432071189518 1.016824510385
1738
HYDROGEN -0.000000000000 -1.432071189518 1.016824510385
1733
1741
-Rotational constants (cm-1) :
1795
1803
-Unique atoms in the canonical coordinate system (a.u.):
1797
1805
------------ ----------------- ----------------- -----------------
1798
OXYGEN 0.000000000000 -0.000000000000 -0.128138376358
1799
HYDROGEN 0.000000000000 1.432071189518 1.016824510399
1806
OXYGEN 0.000000000000 0.000000000000 -0.128138376373
1807
HYDROGEN -0.000000000000 1.432071189518 1.016824510385
1802
1810
-Geometry in the canonical coordinate system (a.u.):
1804
1812
------------ ----------------- ----------------- -----------------
1805
OXYGEN 0.000000000000 -0.000000000000 -0.128138376358
1806
HYDROGEN 0.000000000000 1.432071189518 1.016824510399
1807
HYDROGEN 0.000000000000 -1.432071189518 1.016824510399
1813
OXYGEN 0.000000000000 0.000000000000 -0.128138376373
1814
HYDROGEN -0.000000000000 1.432071189518 1.016824510385
1815
HYDROGEN -0.000000000000 -1.432071189518 1.016824510385
1810
1818
-Geometry in the canonical coordinate system (Angstrom):
1812
1820
------------ ----------------- ----------------- -----------------
1813
OXYGEN 0.000000000000 -0.000000000000 -0.067807913493
1814
HYDROGEN 0.000000000000 0.757819492442 0.538080397129
1815
HYDROGEN 0.000000000000 -0.757819492442 0.538080397129
1821
OXYGEN 0.000000000000 0.000000000000 -0.067807913500
1822
HYDROGEN -0.000000000000 0.757819492442 0.538080397121
1823
HYDROGEN -0.000000000000 -0.757819492442 0.538080397121
1818
1826
-Geometry in the reference coordinate system (a.u.):
1820
1828
------------ ----------------- ----------------- -----------------
1821
OXYGEN 0.000000000000 -0.000000000000 -0.128138376358
1822
HYDROGEN 0.000000000000 1.432071189518 1.016824510399
1823
HYDROGEN 0.000000000000 -1.432071189518 1.016824510399
1829
OXYGEN 0.000000000000 0.000000000000 -0.128138376373
1830
HYDROGEN -0.000000000000 1.432071189518 1.016824510385
1831
HYDROGEN -0.000000000000 -1.432071189518 1.016824510385
1826
1834
--------------------------------------------------------------------------
1842
1850
******************************************************************************
1843
tstop called on boromir.chem
1844
Thu Sep 16 15:15:22 2004
1851
tstop called on augustus.chemistry.gatech.edu
1852
Wed Mar 12 18:25:55 2008
1846
user time = 0.08 seconds = 0.00 minutes
1847
system time = 0.01 seconds = 0.00 minutes
1848
total time = 1 seconds = 0.02 minutes
1854
user time = 0.03 seconds = 0.00 minutes
1855
system time = 0.00 seconds = 0.00 minutes
1856
total time = 0 seconds = 0.00 minutes
1849
1857
******************************************************************************
1850
tstart called on boromir.chem
1851
Thu Sep 16 15:15:22 2004
1858
tstart called on augustus.chemistry.gatech.edu
1859
Wed Mar 12 18:25:55 2008
1853
1861
--------------------------------------------
1854
1862
CINTS: An integrals program written in C
1937
1947
iter total energy delta E delta P diiser
1938
1948
1 -76.0219270584 8.509749e+01 0.000000e+00 0.000000e+00
1939
2 -76.0219365780 9.519599e-06 4.974158e-05 1.195846e-03
1940
3 -76.0219375487 9.706487e-07 1.652618e-05 5.786832e-04
1941
4 -76.0219377618 2.131611e-07 7.397895e-06 1.900519e-04
1942
5 -76.0219377792 1.736477e-08 2.795500e-06 5.252606e-05
1943
6 -76.0219377802 1.026947e-09 8.227512e-07 1.183323e-05
1944
7 -76.0219377803 3.871037e-11 1.605444e-07 1.706700e-06
1945
8 -76.0219377803 7.815970e-13 1.479760e-08 2.746721e-07
1946
9 -76.0219377803 8.526513e-14 3.583126e-09 7.189039e-08
1947
10 -76.0219377803 -5.684342e-14 5.655095e-10 6.706292e-09
1948
11 -76.0219377803 2.842171e-14 6.145680e-11 2.705650e-09
1949
2 -76.0219365780 9.519599e-06 6.423801e-05 1.195846e-03
1950
3 -76.0219375487 9.706487e-07 1.787255e-05 5.786832e-04
1951
4 -76.0219377618 2.131611e-07 9.340040e-06 1.900519e-04
1952
5 -76.0219377792 1.736475e-08 3.443867e-06 5.252606e-05
1953
6 -76.0219377802 1.026962e-09 1.008883e-06 1.183323e-05
1954
7 -76.0219377803 3.869616e-11 1.927216e-07 1.706700e-06
1955
8 -76.0219377803 8.242296e-13 1.769632e-08 2.746721e-07
1956
9 -76.0219377803 2.842171e-14 4.394655e-09 7.189039e-08
1957
10 -76.0219377803 4.263256e-14 7.130893e-10 6.706292e-09
1958
11 -76.0219377803 0.000000e+00 6.505868e-11 2.705651e-09
1950
1960
Correcting phases of orbitals.
1974
1984
virial theorem = 1.996601981100
1975
1985
wavefunction norm = 1.000000000000
1976
1986
******************************************************************************
1977
tstop called on boromir.chem
1978
Thu Sep 16 15:15:22 2004
1987
tstop called on augustus.chemistry.gatech.edu
1988
Wed Mar 12 18:25:56 2008
1980
user time = 0.02 seconds = 0.00 minutes
1981
system time = 0.01 seconds = 0.00 minutes
1990
user time = 0.01 seconds = 0.00 minutes
1991
system time = 0.00 seconds = 0.00 minutes
1982
1992
total time = 0 seconds = 0.00 minutes
1983
1993
******************************************************************************
1984
tstart called on boromir.chem
1985
Thu Sep 16 15:15:22 2004
1994
tstart called on augustus.chemistry.gatech.edu
1995
Wed Mar 12 18:25:56 2008
1988
1998
**************************************************
1989
* TRANSQT: Program to transform integrals from *
1999
* TRANSQT2: Program to transform integrals from *
1990
2000
* the SO basis to the MO basis. *
1992
2002
* Daniel, David, & Justin *
1994
2003
**************************************************
1997
2007
-----------------
1999
Reference orbitals = RHF
2003
Delete Restricted Docc = No
2005
Memory (Mbytes) = 256.0
2007
First Tmp File = 150
2009
Source TEI File = 33
2018
Frozen Core OEI file = 35
2019
Sorted TEI file = 72
2020
Delete TEI source file = Yes
2021
Add TPDM Ref Part = No
2022
Do Bare OEI tranform = Yes
2023
Do FZC OEI tranform = Yes
2028
Print Sorted TE Ints = No
2029
Print Sorted OE Ints = No
2031
Check C Orthonormality = No
2034
Semicanonical orbitals = No
2037
Chkpt File Parameters:
2039
Number of irreps = 4
2043
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
2044
----- ----- ----- ------ ------ ------ ------ ------
2050
Nuclear Repulsion Energy = 9.0755648106
2051
Total SCF Energy = -76.0219377803
2053
Reading one-electron integrals...done.
2055
Pre-sorting two-electron ints...
2058
Frozen core energy = 0.000000000000000
2059
Transforming two-electron ints...
2061
Sorting half-transformed integrals...
2062
Finished half-transform...
2063
Working on second half...
2065
Transformation finished.
2066
Two-electron integrals written to file72.
2068
Transforming one-electron integrals...
2069
One-electron integrals written to file 35.
2070
Frozen-core operator written to file 35.
2071
******************************************************************************
2072
tstop called on boromir.chem
2073
Thu Sep 16 15:15:24 2004
2075
user time = 0.27 seconds = 0.00 minutes
2076
system time = 1.39 seconds = 0.02 minutes
2077
total time = 2 seconds = 0.03 minutes
2078
******************************************************************************
2079
tstart called on boromir.chem
2080
Thu Sep 16 15:15:24 2004
2008
Wave function = CCSD
2014
Delete TEI File = Yes
2015
Memory (Mbytes) = 256.0
2019
--------------------
2020
Number of irreps = 4
2023
Number of active MOs = 25
2025
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
2026
----- ----- ------ ------ ------ ------ ------
2032
Nuclear Rep. energy (chkpt) = 9.07556481057023
2033
SCF energy (chkpt) = -76.02193778027734
2035
Presorting SO-basis two-electron integrals.
2036
Sorting File: SO Ints (pq,rs) nbuckets = 1
2037
Frozen-core energy = 0.000000000000000
2038
Starting first half-transformation.
2039
Sorting half-transformed integrals.
2040
Starting second half-transformation.
2041
Two-electron integral transformation complete.
2042
******************************************************************************
2043
tstop called on augustus.chemistry.gatech.edu
2044
Wed Mar 12 18:25:56 2008
2046
user time = 0.02 seconds = 0.00 minutes
2047
system time = 0.01 seconds = 0.00 minutes
2048
total time = 0 seconds = 0.00 minutes
2049
******************************************************************************
2050
tstart called on augustus.chemistry.gatech.edu
2051
Wed Mar 12 18:25:56 2008
2083
2054
**************************
2116
2087
Nuclear Rep. energy (chkpt) = 9.07556481057023
2117
SCF energy (chkpt) = -76.02193778027731
2119
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
2120
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
2121
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
2123
One-electron energy = -122.87600185638092
2124
Two-electron (AA) energy = 14.41514316914568
2125
Two-electron (BB) energy = 14.41514316914568
2126
Two-electron (AB) energy = 23.36335609638774
2127
Two-electron energy = 37.77849926553343
2088
SCF energy (chkpt) = -76.02193778027734
2090
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
2091
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
2092
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
2093
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
2094
Total: 0.043 (MW) / 0.341 (MB)
2096
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
2097
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
2098
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
2099
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
2100
Total: 0.011 (MW) / 0.086 (MB)
2102
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
2103
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
2104
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
2105
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
2106
Total: 0.003 (MW) / 0.022 (MB)
2109
Sorting File: A <ij|kl> nbuckets = 1
2110
Sorting File: B(+) <ab|cd> nbuckets = 1
2111
Sorting File: C <ia|jb> nbuckets = 1
2112
Sorting File: D <ij|ab> nbuckets = 1
2113
Sorting File: E <ai|jk> nbuckets = 1
2114
Sorting File: F <ia|bc> nbuckets = 1
2115
One-electron energy = -122.87600185638094
2116
Two-electron (AA) energy = 14.41514316914569
2117
Two-electron (BB) energy = 14.41514316914569
2118
Two-electron (AB) energy = 23.36335609638776
2119
Two-electron energy = 37.77849926553345
2128
2120
Frozen-core energy (transqt) = 0.00000000000000
2129
Reference energy = -76.02193778027727
2121
Reference energy = -76.02193778027726
2130
2122
******************************************************************************
2131
tstop called on boromir.chem
2132
Thu Sep 16 15:15:24 2004
2123
tstop called on augustus.chemistry.gatech.edu
2124
Wed Mar 12 18:25:57 2008
2134
user time = 0.05 seconds = 0.00 minutes
2135
system time = 0.05 seconds = 0.00 minutes
2136
total time = 0 seconds = 0.00 minutes
2126
user time = 0.02 seconds = 0.00 minutes
2127
system time = 0.02 seconds = 0.00 minutes
2128
total time = 1 seconds = 0.02 minutes
2137
2129
******************************************************************************
2138
tstart called on boromir.chem
2139
Thu Sep 16 15:15:24 2004
2130
tstart called on augustus.chemistry.gatech.edu
2131
Wed Mar 12 18:25:57 2008
2141
2133
**************************
2157
2149
Convergence = 1.0e-07
2161
2152
AO Basis = NONE
2162
2154
Cache Level = 2
2163
2155
Cache Type = LOW
2164
2156
Print Level = 0
2165
2158
# Amps to Print = 10
2166
2159
Print MP2 Amps? = No
2167
2160
Analyze T2 Amps = No
2161
Print Pair Ener = No
2169
2164
Solving CC Amplitude Equations
2170
2165
------------------------------
2171
2166
Iter Energy RMS T1Diag D1Diag New D1Diag
2172
2167
---- --------------------- --------- ---------- ---------- ----------
2173
0 -0.200327169083520 0.000e+00 0.000000 0.000000 0.000000
2168
0 -0.200327169083519 0.000e+00 0.000000 0.000000 0.000000
2174
2169
1 -0.204558336559759 2.735e-02 0.004514 0.008916 0.008916
2175
2170
2 -0.208492050091462 9.804e-03 0.005167 0.010340 0.010340
2176
2171
3 -0.209015181135632 2.800e-03 0.005700 0.011924 0.011924
2177
2172
4 -0.209019422274225 6.470e-04 0.005754 0.012234 0.012234
2178
2173
5 -0.209034309935632 2.051e-04 0.005793 0.012427 0.012427
2179
6 -0.209030423292359 6.441e-05 0.005806 0.012497 0.012497
2174
6 -0.209030423292358 6.441e-05 0.005806 0.012497 0.012497
2180
2175
7 -0.209029867328443 1.564e-05 0.005810 0.012516 0.012516
2181
2176
8 -0.209029847932041 2.939e-06 0.005810 0.012518 0.012518
2182
2177
9 -0.209029771046365 7.085e-07 0.005810 0.012518 0.012518
2208
2203
3 4 11 16 -0.0248511980
2209
2204
4 3 16 11 -0.0248511980
2210
2205
4 4 16 16 -0.0246524930
2211
3 4 11 14 0.0244692735
2206
3 4 11 14 -0.0244692735
2213
SCF energy (chkpt) = -76.021937780277312
2214
Reference energy (file100) = -76.021937780277270
2215
MP2 correlation energy = -0.200327169083520
2216
Total MP2 energy = -76.222264949360792
2208
SCF energy (chkpt) = -76.021937780277341
2209
Reference energy (file100) = -76.021937780277256
2210
MP2 correlation energy = -0.200327169083519
2211
* MP2 total energy = -76.222264949360778
2217
2212
CCSD correlation energy = -0.209029789906053
2218
Total CCSD energy = -76.230967570183324
2213
* CCSD total energy = -76.230967570183310
2220
2215
******************************************************************************
2221
tstop called on boromir.chem
2222
Thu Sep 16 15:15:24 2004
2216
tstop called on augustus.chemistry.gatech.edu
2217
Wed Mar 12 18:25:57 2008
2224
user time = 0.41 seconds = 0.01 minutes
2225
system time = 0.30 seconds = 0.01 minutes
2219
user time = 0.19 seconds = 0.00 minutes
2220
system time = 0.09 seconds = 0.00 minutes
2226
2221
total time = 0 seconds = 0.00 minutes
2228
2223
******* OPTKING: --energy_save
2230
Cartesian geometry and possibly gradient in a.u. with masses
2231
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1281383764
2232
1.0 1.00782503 0.0000000000 1.4320711895 1.0168245104
2233
1.0 1.00782503 0.0000000000 -1.4320711895 1.0168245104
2225
Cartesian geometry in a.u. with masses
2226
8.0 15.99491462 0.0000000000 0.0000000000 -0.1281383764
2227
1.0 1.00782503 -0.0000000000 1.4320711895 1.0168245104
2228
1.0 1.00782503 -0.0000000000 -1.4320711895 1.0168245104
2235
2230
Simple Internal Coordinates and Values
2257
1 0.0000000 -0.0000000 -0.1272711
2258
2 0.0000000 1.4370135 1.0099421
2259
3 0.0000000 -1.4370135 1.0099421
2252
1 0.0000000 0.0000000 -0.1272711
2253
2 -0.0000000 1.4370135 1.0099421
2254
3 -0.0000000 -1.4370135 1.0099421
2261
2256
******** OPTKING execution completed ********
2263
2258
******************************************************************************
2264
tstart called on boromir.chem
2265
Thu Sep 16 15:15:25 2004
2259
tstart called on augustus.chemistry.gatech.edu
2260
Wed Mar 12 18:25:58 2008
2268
2263
-Geometry before Center-of-Mass shift (a.u.):
2270
2265
------------ ----------------- ----------------- -----------------
2271
OXYGEN 0.000000000000 -0.000000000000 -0.127271063712
2272
HYDROGEN 0.000000000000 1.437013453146 1.009942069855
2273
HYDROGEN 0.000000000000 -1.437013453146 1.009942069855
2266
OXYGEN 0.000000000000 0.000000000000 -0.127271063727
2267
HYDROGEN -0.000000000000 1.437013453146 1.009942069841
2268
HYDROGEN -0.000000000000 -1.437013453146 1.009942069841
2276
2271
-Rotational constants (cm-1) :
2338
2333
-Unique atoms in the canonical coordinate system (a.u.):
2340
2335
------------ ----------------- ----------------- -----------------
2341
OXYGEN 0.000000000000 -0.000000000000 -0.127271063712
2342
HYDROGEN 0.000000000000 1.437013453146 1.009942069855
2336
OXYGEN 0.000000000000 0.000000000000 -0.127271063727
2337
HYDROGEN -0.000000000000 1.437013453146 1.009942069841
2345
2340
-Geometry in the canonical coordinate system (a.u.):
2347
2342
------------ ----------------- ----------------- -----------------
2348
OXYGEN 0.000000000000 -0.000000000000 -0.127271063712
2349
HYDROGEN 0.000000000000 1.437013453146 1.009942069855
2350
HYDROGEN 0.000000000000 -1.437013453146 1.009942069855
2343
OXYGEN 0.000000000000 0.000000000000 -0.127271063727
2344
HYDROGEN -0.000000000000 1.437013453146 1.009942069841
2345
HYDROGEN -0.000000000000 -1.437013453146 1.009942069841
2353
2348
-Geometry in the canonical coordinate system (Angstrom):
2355
2350
------------ ----------------- ----------------- -----------------
2356
OXYGEN 0.000000000000 -0.000000000000 -0.067348951373
2357
HYDROGEN 0.000000000000 0.760434825912 0.534438366175
2358
HYDROGEN 0.000000000000 -0.760434825912 0.534438366175
2351
OXYGEN 0.000000000000 0.000000000000 -0.067348951380
2352
HYDROGEN -0.000000000000 0.760434825912 0.534438366168
2353
HYDROGEN -0.000000000000 -0.760434825912 0.534438366168
2361
2356
-Geometry in the reference coordinate system (a.u.):
2363
2358
------------ ----------------- ----------------- -----------------
2364
OXYGEN 0.000000000000 -0.000000000000 -0.127271063712
2365
HYDROGEN 0.000000000000 1.437013453146 1.009942069855
2366
HYDROGEN 0.000000000000 -1.437013453146 1.009942069855
2359
OXYGEN 0.000000000000 0.000000000000 -0.127271063727
2360
HYDROGEN -0.000000000000 1.437013453146 1.009942069841
2361
HYDROGEN -0.000000000000 -1.437013453146 1.009942069841
2369
2364
--------------------------------------------------------------------------
2420
2415
Wrote 13617 two-electron integrals to IWL file 33
2422
2417
******************************************************************************
2423
tstop called on boromir.chem
2424
Thu Sep 16 15:15:25 2004
2418
tstop called on augustus.chemistry.gatech.edu
2419
Wed Mar 12 18:25:59 2008
2426
user time = 0.03 seconds = 0.00 minutes
2427
system time = 0.03 seconds = 0.00 minutes
2421
user time = 0.02 seconds = 0.00 minutes
2422
system time = 0.00 seconds = 0.00 minutes
2428
2423
total time = 0 seconds = 0.00 minutes
2429
2424
******************************************************************************
2430
tstart called on boromir.chem
2431
Thu Sep 16 15:15:25 2004
2425
tstart called on augustus.chemistry.gatech.edu
2426
Wed Mar 12 18:25:59 2008
2434
2429
------------------------------------------
2480
2477
iter total energy delta E delta P diiser
2481
2478
1 -76.0220495219 8.510097e+01 0.000000e+00 0.000000e+00
2482
2 -76.0220531876 3.665709e-06 3.488411e-05 7.944360e-04
2483
3 -76.0220534305 2.428704e-07 9.259413e-06 2.350640e-04
2484
4 -76.0220534597 2.920950e-08 2.563585e-06 7.568750e-05
2485
5 -76.0220534636 3.866077e-09 1.299097e-06 2.588533e-05
2486
6 -76.0220534637 1.827232e-10 3.672247e-07 4.914205e-06
2487
7 -76.0220534638 3.410605e-12 4.486855e-08 5.083735e-07
2488
8 -76.0220534638 1.989520e-13 7.346774e-09 1.399668e-07
2489
9 -76.0220534638 2.842171e-14 1.404558e-09 2.707292e-08
2490
10 -76.0220534638 0.000000e+00 2.583241e-10 4.262737e-09
2491
11 -76.0220534638 -5.684342e-14 3.777788e-11 1.594248e-09
2479
2 -76.0220531876 3.665709e-06 4.409266e-05 7.944360e-04
2480
3 -76.0220534305 2.428704e-07 1.101753e-05 2.350640e-04
2481
4 -76.0220534597 2.920943e-08 3.095335e-06 7.568750e-05
2482
5 -76.0220534636 3.866106e-09 1.580698e-06 2.588533e-05
2483
6 -76.0220534637 1.826663e-10 4.545095e-07 4.914205e-06
2484
7 -76.0220534638 3.495870e-12 5.408735e-08 5.083735e-07
2485
8 -76.0220534638 1.989520e-13 8.745281e-09 1.399668e-07
2486
9 -76.0220534638 -1.421085e-14 1.708871e-09 2.707292e-08
2487
10 -76.0220534638 1.421085e-14 3.203276e-10 4.262737e-09
2488
11 -76.0220534638 -5.684342e-14 3.956014e-11 1.594249e-09
2493
2490
Correcting phases of orbitals.
2517
2514
virial theorem = 1.996612489684
2518
2515
wavefunction norm = 1.000000000000
2519
2516
******************************************************************************
2520
tstop called on boromir.chem
2521
Thu Sep 16 15:15:25 2004
2517
tstop called on augustus.chemistry.gatech.edu
2518
Wed Mar 12 18:25:59 2008
2523
2520
user time = 0.01 seconds = 0.00 minutes
2524
system time = 0.01 seconds = 0.00 minutes
2521
system time = 0.00 seconds = 0.00 minutes
2525
2522
total time = 0 seconds = 0.00 minutes
2526
2523
******************************************************************************
2527
tstart called on boromir.chem
2528
Thu Sep 16 15:15:25 2004
2524
tstart called on augustus.chemistry.gatech.edu
2525
Wed Mar 12 18:25:59 2008
2531
2528
**************************************************
2532
* TRANSQT: Program to transform integrals from *
2529
* TRANSQT2: Program to transform integrals from *
2533
2530
* the SO basis to the MO basis. *
2535
2532
* Daniel, David, & Justin *
2537
2533
**************************************************
2540
2537
-----------------
2542
Reference orbitals = RHF
2546
Delete Restricted Docc = No
2548
Memory (Mbytes) = 256.0
2550
First Tmp File = 150
2552
Source TEI File = 33
2561
Frozen Core OEI file = 35
2562
Sorted TEI file = 72
2563
Delete TEI source file = Yes
2564
Add TPDM Ref Part = No
2565
Do Bare OEI tranform = Yes
2566
Do FZC OEI tranform = Yes
2571
Print Sorted TE Ints = No
2572
Print Sorted OE Ints = No
2574
Check C Orthonormality = No
2577
Semicanonical orbitals = No
2580
Chkpt File Parameters:
2582
Number of irreps = 4
2586
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
2587
----- ----- ----- ------ ------ ------ ------ ------
2593
Nuclear Repulsion Energy = 9.0789186678
2594
Total SCF Energy = -76.0220534638
2596
Reading one-electron integrals...done.
2598
Pre-sorting two-electron ints...
2601
Frozen core energy = 0.000000000000000
2602
Transforming two-electron ints...
2604
Sorting half-transformed integrals...
2605
Finished half-transform...
2606
Working on second half...
2608
Transformation finished.
2609
Two-electron integrals written to file72.
2611
Transforming one-electron integrals...
2612
One-electron integrals written to file 35.
2613
Frozen-core operator written to file 35.
2614
******************************************************************************
2615
tstop called on boromir.chem
2616
Thu Sep 16 15:15:27 2004
2618
user time = 0.22 seconds = 0.00 minutes
2619
system time = 1.43 seconds = 0.02 minutes
2620
total time = 2 seconds = 0.03 minutes
2621
******************************************************************************
2622
tstart called on boromir.chem
2623
Thu Sep 16 15:15:27 2004
2538
Wave function = CCSD
2544
Delete TEI File = Yes
2545
Memory (Mbytes) = 256.0
2549
--------------------
2550
Number of irreps = 4
2553
Number of active MOs = 25
2555
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
2556
----- ----- ------ ------ ------ ------ ------
2562
Nuclear Rep. energy (chkpt) = 9.07891866781153
2563
SCF energy (chkpt) = -76.02205346375233
2565
Presorting SO-basis two-electron integrals.
2566
Sorting File: SO Ints (pq,rs) nbuckets = 1
2567
Frozen-core energy = 0.000000000000000
2568
Starting first half-transformation.
2569
Sorting half-transformed integrals.
2570
Starting second half-transformation.
2571
Two-electron integral transformation complete.
2572
******************************************************************************
2573
tstop called on augustus.chemistry.gatech.edu
2574
Wed Mar 12 18:25:59 2008
2576
user time = 0.02 seconds = 0.00 minutes
2577
system time = 0.01 seconds = 0.00 minutes
2578
total time = 0 seconds = 0.00 minutes
2579
******************************************************************************
2580
tstart called on augustus.chemistry.gatech.edu
2581
Wed Mar 12 18:25:59 2008
2626
2584
**************************
2659
2617
Nuclear Rep. energy (chkpt) = 9.07891866781153
2660
SCF energy (chkpt) = -76.02205346375230
2662
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
2663
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
2664
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
2666
One-electron energy = -122.88418522456411
2618
SCF energy (chkpt) = -76.02205346375233
2620
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
2621
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
2622
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
2623
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
2624
Total: 0.043 (MW) / 0.341 (MB)
2626
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
2627
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
2628
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
2629
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
2630
Total: 0.011 (MW) / 0.086 (MB)
2632
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
2633
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
2634
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
2635
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
2636
Total: 0.003 (MW) / 0.022 (MB)
2639
Sorting File: A <ij|kl> nbuckets = 1
2640
Sorting File: B(+) <ab|cd> nbuckets = 1
2641
Sorting File: C <ia|jb> nbuckets = 1
2642
Sorting File: D <ij|ab> nbuckets = 1
2643
Sorting File: E <ai|jk> nbuckets = 1
2644
Sorting File: F <ia|bc> nbuckets = 1
2645
One-electron energy = -122.88418522456409
2667
2646
Two-electron (AA) energy = 14.41718673789073
2668
2647
Two-electron (BB) energy = 14.41718673789073
2669
2648
Two-electron (AB) energy = 23.36602635510949
2670
Two-electron energy = 37.78321309300023
2649
Two-electron energy = 37.78321309300022
2671
2650
Frozen-core energy (transqt) = 0.00000000000000
2672
2651
Reference energy = -76.02205346375236
2673
2652
******************************************************************************
2674
tstop called on boromir.chem
2675
Thu Sep 16 15:15:27 2004
2653
tstop called on augustus.chemistry.gatech.edu
2654
Wed Mar 12 18:25:59 2008
2677
user time = 0.03 seconds = 0.00 minutes
2678
system time = 0.07 seconds = 0.00 minutes
2656
user time = 0.02 seconds = 0.00 minutes
2657
system time = 0.01 seconds = 0.00 minutes
2679
2658
total time = 0 seconds = 0.00 minutes
2680
2659
******************************************************************************
2681
tstart called on boromir.chem
2682
Thu Sep 16 15:15:27 2004
2660
tstart called on augustus.chemistry.gatech.edu
2661
Wed Mar 12 18:25:59 2008
2684
2663
**************************
2751
2733
3 4 11 16 -0.0248126444
2752
2734
4 3 16 11 -0.0248126444
2753
2735
4 4 16 16 -0.0245984389
2754
3 4 11 14 0.0244403803
2736
3 4 11 14 -0.0244403803
2756
SCF energy (chkpt) = -76.022053463752300
2738
SCF energy (chkpt) = -76.022053463752329
2757
2739
Reference energy (file100) = -76.022053463752357
2758
2740
MP2 correlation energy = -0.200242355209850
2759
Total MP2 energy = -76.222295818962209
2741
* MP2 total energy = -76.222295818962209
2760
2742
CCSD correlation energy = -0.208952430597570
2761
Total CCSD energy = -76.231005894349934
2743
* CCSD total energy = -76.231005894349934
2763
2745
******************************************************************************
2764
tstop called on boromir.chem
2765
Thu Sep 16 15:15:27 2004
2746
tstop called on augustus.chemistry.gatech.edu
2747
Wed Mar 12 18:26:00 2008
2767
user time = 0.45 seconds = 0.01 minutes
2768
system time = 0.28 seconds = 0.00 minutes
2769
total time = 0 seconds = 0.00 minutes
2749
user time = 0.19 seconds = 0.00 minutes
2750
system time = 0.09 seconds = 0.00 minutes
2751
total time = 1 seconds = 0.02 minutes
2771
2753
******* OPTKING: --energy_save
2773
Cartesian geometry and possibly gradient in a.u. with masses
2774
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1272710637
2775
1.0 1.00782503 0.0000000000 1.4370134531 1.0099420699
2776
1.0 1.00782503 0.0000000000 -1.4370134531 1.0099420699
2755
Cartesian geometry in a.u. with masses
2756
8.0 15.99491462 0.0000000000 0.0000000000 -0.1272710637
2757
1.0 1.00782503 -0.0000000000 1.4370134531 1.0099420698
2758
1.0 1.00782503 -0.0000000000 -1.4370134531 1.0099420698
2778
2760
Simple Internal Coordinates and Values
2827
2809
------------------------------------------------------
2829
2811
Cartesian geometry and possibly gradient in a.u. with masses
2830
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1277050126
2831
1.0 1.00782503 0.0000000000 1.4345475237 1.0133856119
2832
1.0 1.00782503 0.0000000000 -1.4345475237 1.0133856119
2833
-0.0000000000 -0.0000000000 -0.0131710833
2834
-0.0000000000 0.0064493276 0.0065855417
2835
-0.0000000000 -0.0064493276 0.0065855417
2836
Searching for geometrical constraints...
2812
8.0 15.99491462 0.0000000000 0.0000000000 -0.1277050126
2813
1.0 1.00782503 -0.0000000000 1.4345475237 1.0133856119
2814
1.0 1.00782503 -0.0000000000 -1.4345475237 1.0133856119
2815
0.0000000000 0.0000000000 -0.0131710742
2816
-0.0000000000 0.0064493205 0.0065855371
2817
-0.0000000000 -0.0064493205 0.0065855371
2819
Searching for geometrical constraints...none found.
2837
2821
Simple Internal Coordinates and Values
2839
2823
(1 1 2) (0.97000000)
2867
2851
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2868
2852
Value Force Displacement New Value
2869
1 -1.49694727 0.10564831 0.01185735 -1.48508992
2870
2 1.69488507 0.01670835 0.01393454 1.70881961
2871
MAX force: 0.1056483088 RMS force: 0.0756331087
2853
1 -1.49694727 0.10564821 0.01185734 -1.48508993
2854
2 1.69488507 0.01670835 0.01393455 1.70881962
2855
MAX force: 0.1056482102 RMS force: 0.0756330399
2873
2857
Back-transformation to cartesian coordinates...
2874
2858
Iter RMS Delta(dx) RMS Delta(dq)
2875
2 0.004696575183 0.000089410292
2876
3 0.000028648414 0.000000002618
2859
2 0.004696573205 0.000089410286
2860
3 0.000028648416 0.000000002618
2877
2861
4 0.000000000944 0.000000000000
2878
2862
Convergence to displaced geometry took 4 iterations.
2880
2864
New Cartesian Geometry in a.u.
2881
8.0 0.0000000000 0.0000000000 -0.1254706757
2882
1.0 0.0000000000 1.4284821589 0.9956553377
2883
1.0 0.0000000000 -1.4284821589 0.9956553377
2865
8.0 0.0000000000 0.0000000000 -0.1254706760
2866
1.0 0.0000000000 1.4284821770 0.9956553399
2867
1.0 0.0000000000 -1.4284821770 0.9956553399
2885
2869
Geometry written to chkpt
2887
2871
******** OPTKING execution completed ********
2889
2873
******************************************************************************
2890
tstart called on boromir.chem
2891
Thu Sep 16 15:15:28 2004
2874
tstart called on augustus.chemistry.gatech.edu
2875
Wed Mar 12 18:26:01 2008
2893
2877
--------------------------------------------
2894
2878
CINTS: An integrals program written in C
2917
2901
Wrote 13617 two-electron integrals to IWL file 33
2919
2903
******************************************************************************
2920
tstop called on boromir.chem
2921
Thu Sep 16 15:15:28 2004
2904
tstop called on augustus.chemistry.gatech.edu
2905
Wed Mar 12 18:26:01 2008
2923
user time = 0.03 seconds = 0.00 minutes
2924
system time = 0.02 seconds = 0.00 minutes
2907
user time = 0.02 seconds = 0.00 minutes
2908
system time = 0.00 seconds = 0.00 minutes
2925
2909
total time = 0 seconds = 0.00 minutes
2926
2910
******************************************************************************
2927
tstart called on boromir.chem
2928
Thu Sep 16 15:15:28 2004
2911
tstart called on augustus.chemistry.gatech.edu
2912
Wed Mar 12 18:26:01 2008
2931
2915
------------------------------------------
2975
2961
wrote 6516 integrals to file92
2977
2963
iter total energy delta E delta P diiser
2978
1 -76.0228054365 8.518390e+01 0.000000e+00 0.000000e+00
2979
2 -76.0228627078 5.727126e-05 1.233235e-04 2.958736e-03
2980
3 -76.0228685385 5.830720e-06 4.065540e-05 1.402793e-03
2981
4 -76.0228698065 1.267962e-06 1.821144e-05 4.648329e-04
2982
5 -76.0228699081 1.016155e-07 6.893855e-06 1.253909e-04
2983
6 -76.0228699138 5.762885e-09 1.978546e-06 2.816048e-05
2984
7 -76.0228699141 2.138023e-10 3.818736e-07 4.046197e-06
2985
8 -76.0228699141 4.149570e-12 3.448094e-08 6.388806e-07
2986
9 -76.0228699141 2.273737e-13 8.187342e-09 1.635326e-07
2987
10 -76.0228699141 4.263256e-14 1.339037e-09 1.580307e-08
2988
11 -76.0228699141 -1.421085e-14 1.444541e-10 6.334518e-09
2989
12 -76.0228699141 0.000000e+00 6.839746e-11 1.508640e-09
2964
1 -76.0228054361 8.518390e+01 0.000000e+00 0.000000e+00
2965
2 -76.0228627072 5.727118e-05 1.589361e-04 2.958734e-03
2966
3 -76.0228685380 5.830712e-06 4.409803e-05 1.402791e-03
2967
4 -76.0228698059 1.267961e-06 2.296874e-05 4.648326e-04
2968
5 -76.0228699075 1.016153e-07 8.493395e-06 1.253908e-04
2969
6 -76.0228699133 5.762914e-09 2.423594e-06 2.816046e-05
2970
7 -76.0228699135 2.137881e-10 4.578477e-07 4.046193e-06
2971
8 -76.0228699135 4.177991e-12 4.111322e-08 6.388802e-07
2972
9 -76.0228699135 2.557954e-13 1.004510e-08 1.635325e-07
2973
10 -76.0228699135 0.000000e+00 1.689265e-09 1.580306e-08
2974
11 -76.0228699135 -1.421085e-14 1.535384e-10 6.334519e-09
2975
12 -76.0228699135 2.842171e-14 8.378756e-11 1.508640e-09
2991
2977
Correcting phases of orbitals.
3007
2993
7B2 3.923846 12A1 4.102797
3010
SCF total energy = -76.022869914058
3011
kinetic energy = 75.797264836970
3012
nuc. attr. energy = -198.829844929162
3013
elec. rep. energy = 47.009710178134
3014
potential energy = -151.820134751028
3015
virial theorem = 1.997032405152
2996
* SCF total energy = -76.022869913512
2997
kinetic energy = 75.797264803665
2998
nuc. attr. energy = -198.829844753570
2999
elec. rep. energy = 47.009710036392
3000
potential energy = -151.820134717177
3001
virial theorem = 1.997032404721
3016
3002
wavefunction norm = 1.000000000000
3017
3003
******************************************************************************
3018
tstop called on boromir.chem
3019
Thu Sep 16 15:15:28 2004
3004
tstop called on augustus.chemistry.gatech.edu
3005
Wed Mar 12 18:26:01 2008
3021
3007
user time = 0.01 seconds = 0.00 minutes
3022
system time = 0.01 seconds = 0.00 minutes
3008
system time = 0.00 seconds = 0.00 minutes
3023
3009
total time = 0 seconds = 0.00 minutes
3024
3010
******************************************************************************
3025
tstart called on boromir.chem
3026
Thu Sep 16 15:15:28 2004
3011
tstart called on augustus.chemistry.gatech.edu
3012
Wed Mar 12 18:26:01 2008
3029
3015
**************************************************
3030
* TRANSQT: Program to transform integrals from *
3016
* TRANSQT2: Program to transform integrals from *
3031
3017
* the SO basis to the MO basis. *
3033
3019
* Daniel, David, & Justin *
3035
3020
**************************************************
3038
3024
-----------------
3040
Reference orbitals = RHF
3044
Delete Restricted Docc = No
3046
Memory (Mbytes) = 256.0
3048
First Tmp File = 150
3050
Source TEI File = 33
3059
Frozen Core OEI file = 35
3060
Sorted TEI file = 72
3061
Delete TEI source file = Yes
3062
Add TPDM Ref Part = No
3063
Do Bare OEI tranform = Yes
3064
Do FZC OEI tranform = Yes
3069
Print Sorted TE Ints = No
3070
Print Sorted OE Ints = No
3072
Check C Orthonormality = No
3075
Semicanonical orbitals = No
3078
Chkpt File Parameters:
3080
Number of irreps = 4
3084
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
3085
----- ----- ----- ------ ------ ------ ------ ------
3091
Nuclear Repulsion Energy = 9.1610904299
3092
Total SCF Energy = -76.0228699141
3094
Reading one-electron integrals...done.
3096
Pre-sorting two-electron ints...
3099
Frozen core energy = 0.000000000000000
3100
Transforming two-electron ints...
3102
Sorting half-transformed integrals...
3103
Finished half-transform...
3104
Working on second half...
3106
Transformation finished.
3107
Two-electron integrals written to file72.
3109
Transforming one-electron integrals...
3110
One-electron integrals written to file 35.
3111
Frozen-core operator written to file 35.
3112
******************************************************************************
3113
tstop called on boromir.chem
3114
Thu Sep 16 15:15:30 2004
3116
user time = 0.25 seconds = 0.00 minutes
3117
system time = 1.42 seconds = 0.02 minutes
3118
total time = 2 seconds = 0.03 minutes
3119
******************************************************************************
3120
tstart called on boromir.chem
3121
Thu Sep 16 15:15:30 2004
3025
Wave function = CCSD
3031
Delete TEI File = Yes
3032
Memory (Mbytes) = 256.0
3036
--------------------
3037
Number of irreps = 4
3040
Number of active MOs = 25
3042
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
3043
----- ----- ------ ------ ------ ------ ------
3049
Nuclear Rep. energy (chkpt) = 9.16109034875482
3050
SCF energy (chkpt) = -76.02286991351231
3052
Presorting SO-basis two-electron integrals.
3053
Sorting File: SO Ints (pq,rs) nbuckets = 1
3054
Frozen-core energy = 0.000000000000000
3055
Starting first half-transformation.
3056
Sorting half-transformed integrals.
3057
Starting second half-transformation.
3058
Two-electron integral transformation complete.
3059
******************************************************************************
3060
tstop called on augustus.chemistry.gatech.edu
3061
Wed Mar 12 18:26:02 2008
3063
user time = 0.02 seconds = 0.00 minutes
3064
system time = 0.01 seconds = 0.00 minutes
3065
total time = 1 seconds = 0.02 minutes
3066
******************************************************************************
3067
tstart called on augustus.chemistry.gatech.edu
3068
Wed Mar 12 18:26:02 2008
3124
3071
**************************
3157
Nuclear Rep. energy (chkpt) = 9.16109042988055
3158
SCF energy (chkpt) = -76.02286991405755
3160
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
3161
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
3162
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
3164
One-electron energy = -123.03258009219155
3165
Two-electron (AA) energy = 14.44510012368435
3166
Two-electron (BB) energy = 14.44510012368435
3167
Two-electron (AB) energy = 23.40351962456905
3168
Two-electron energy = 37.84861974825341
3104
Nuclear Rep. energy (chkpt) = 9.16109034875482
3105
SCF energy (chkpt) = -76.02286991351231
3107
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
3108
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
3109
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
3110
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
3111
Total: 0.043 (MW) / 0.341 (MB)
3113
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
3114
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
3115
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
3116
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
3117
Total: 0.011 (MW) / 0.086 (MB)
3119
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
3120
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
3121
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
3122
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
3123
Total: 0.003 (MW) / 0.022 (MB)
3126
Sorting File: A <ij|kl> nbuckets = 1
3127
Sorting File: B(+) <ab|cd> nbuckets = 1
3128
Sorting File: C <ia|jb> nbuckets = 1
3129
Sorting File: D <ij|ab> nbuckets = 1
3130
Sorting File: E <ai|jk> nbuckets = 1
3131
Sorting File: F <ia|bc> nbuckets = 1
3132
One-electron energy = -123.03257994990452
3133
Two-electron (AA) energy = 14.44510009788300
3134
Two-electron (BB) energy = 14.44510009788300
3135
Two-electron (AB) energy = 23.40351958975442
3136
Two-electron energy = 37.84861968763741
3169
3137
Frozen-core energy (transqt) = 0.00000000000000
3170
Reference energy = -76.02286991405759
3138
Reference energy = -76.02286991351228
3171
3139
******************************************************************************
3172
tstop called on boromir.chem
3173
Thu Sep 16 15:15:30 2004
3140
tstop called on augustus.chemistry.gatech.edu
3141
Wed Mar 12 18:26:02 2008
3175
user time = 0.03 seconds = 0.00 minutes
3176
system time = 0.06 seconds = 0.00 minutes
3143
user time = 0.02 seconds = 0.00 minutes
3144
system time = 0.01 seconds = 0.00 minutes
3177
3145
total time = 0 seconds = 0.00 minutes
3178
3146
******************************************************************************
3179
tstart called on boromir.chem
3180
Thu Sep 16 15:15:30 2004
3147
tstart called on augustus.chemistry.gatech.edu
3148
Wed Mar 12 18:26:02 2008
3182
3150
**************************
3198
3166
Convergence = 1.0e-07
3202
3169
AO Basis = NONE
3203
3171
Cache Level = 2
3204
3172
Cache Type = LOW
3205
3173
Print Level = 0
3206
3175
# Amps to Print = 10
3207
3176
Print MP2 Amps? = No
3208
3177
Analyze T2 Amps = No
3178
Print Pair Ener = No
3210
3181
Solving CC Amplitude Equations
3211
3182
------------------------------
3212
3183
Iter Energy RMS T1Diag D1Diag New D1Diag
3213
3184
---- --------------------- --------- ---------- ---------- ----------
3214
0 -0.199578327354784 0.000e+00 0.000000 0.000000 0.000000
3215
1 -0.203943747659149 2.693e-02 0.004425 0.008687 0.008687
3216
2 -0.207792140956758 9.554e-03 0.005058 0.010075 0.010075
3217
3 -0.208290766376837 2.690e-03 0.005565 0.011583 0.011583
3218
4 -0.208295338105483 6.206e-04 0.005616 0.011880 0.011880
3219
5 -0.208309367555042 1.950e-04 0.005652 0.012063 0.012063
3220
6 -0.208305740838744 6.139e-05 0.005665 0.012130 0.012130
3221
7 -0.208305187036049 1.505e-05 0.005668 0.012148 0.012148
3222
8 -0.208305178036770 2.796e-06 0.005669 0.012150 0.012150
3223
9 -0.208305104831739 6.596e-07 0.005669 0.012150 0.012150
3224
10 -0.208305123774698 1.392e-07 0.005669 0.012150 0.012150
3225
11 -0.208305122531184 2.718e-08 0.005669 0.012150 0.012150
3185
0 -0.199578327900941 0.000e+00 0.000000 0.000000 0.000000
3186
1 -0.203943748114039 2.693e-02 0.004425 0.008687 0.008687
3187
2 -0.207792141481715 9.554e-03 0.005058 0.010075 0.010075
3188
3 -0.208290766917519 2.690e-03 0.005565 0.011583 0.011583
3189
4 -0.208295338646270 6.206e-04 0.005616 0.011880 0.011880
3190
5 -0.208309368096451 1.950e-04 0.005652 0.012063 0.012063
3191
6 -0.208305741379810 6.139e-05 0.005665 0.012130 0.012130
3192
7 -0.208305187577102 1.505e-05 0.005668 0.012148 0.012148
3193
8 -0.208305178577813 2.796e-06 0.005669 0.012150 0.012150
3194
9 -0.208305105372779 6.596e-07 0.005669 0.012150 0.012150
3195
10 -0.208305124315739 1.392e-07 0.005669 0.012150 0.012150
3196
11 -0.208305123072225 2.718e-08 0.005669 0.012150 0.012150
3227
3198
Iterations converged.
3230
3201
Largest TIA Amplitudes:
3233
3204
4 14 -0.0062677766
3239
3210
1 7 0.0023730156
3242
3213
Largest TIjAb Amplitudes:
3243
3214
3 3 11 11 -0.0518783447
3244
4 4 14 14 -0.0381051374
3245
2 2 2 2 -0.0288768240
3246
4 4 15 15 -0.0286604783
3247
3 4 11 16 -0.0248100960
3248
4 3 16 11 -0.0248100960
3249
4 4 16 16 -0.0246760242
3250
2 3 2 11 -0.0246261897
3251
3 2 11 2 -0.0246261897
3252
3 4 11 14 0.0242304608
3215
4 4 14 14 -0.0381051383
3216
2 2 2 2 -0.0288768277
3217
4 4 15 15 -0.0286604784
3218
3 4 11 16 -0.0248100959
3219
4 3 16 11 -0.0248100959
3220
4 4 16 16 -0.0246760240
3221
2 3 2 11 -0.0246261919
3222
3 2 11 2 -0.0246261919
3223
3 4 11 14 0.0242304609
3254
SCF energy (chkpt) = -76.022869914057551
3255
Reference energy (file100) = -76.022869914057594
3256
MP2 correlation energy = -0.199578327354784
3257
Total MP2 energy = -76.222448241412380
3258
CCSD correlation energy = -0.208305122531184
3259
Total CCSD energy = -76.231175036588780
3225
SCF energy (chkpt) = -76.022869913512309
3226
Reference energy (file100) = -76.022869913512281
3227
MP2 correlation energy = -0.199578327900941
3228
* MP2 total energy = -76.222448241413218
3229
CCSD correlation energy = -0.208305123072225
3230
* CCSD total energy = -76.231175036584503
3261
3232
******************************************************************************
3262
tstop called on boromir.chem
3263
Thu Sep 16 15:15:30 2004
3233
tstop called on augustus.chemistry.gatech.edu
3234
Wed Mar 12 18:26:02 2008
3265
user time = 0.41 seconds = 0.01 minutes
3266
system time = 0.31 seconds = 0.01 minutes
3236
user time = 0.20 seconds = 0.00 minutes
3237
system time = 0.07 seconds = 0.00 minutes
3267
3238
total time = 0 seconds = 0.00 minutes
3269
3240
******* OPTKING: --disp_irrep --irrep 1
3271
Cartesian geometry and possibly gradient in a.u. with masses
3272
8.0 15.99491462 0.0000000000 0.0000000000 -0.1254706757
3273
1.0 1.00782503 0.0000000000 1.4284821589 0.9956553377
3274
1.0 1.00782503 0.0000000000 -1.4284821589 0.9956553377
3242
Cartesian geometry in a.u. with masses
3243
8.0 15.99491462 0.0000000000 0.0000000000 -0.1254706760
3244
1.0 1.00782503 0.0000000000 1.4284821770 0.9956553399
3245
1.0 1.00782503 0.0000000000 -1.4284821770 0.9956553399
3276
3247
Simple Internal Coordinates and Values
3278
(1 1 2) (0.96093180)
3279
(2 1 3) (0.96093180)
3249
(1 1 2) (0.96093181)
3250
(2 1 3) (0.96093181)
3281
(3 2 1 3) (103.74771246)
3252
(3 2 1 3) (103.74771304)
3283
3254
Symmetry Adapted Internal Coordinates = (
3300
3271
Back-transformation to cartesian coordinates...
3301
3272
Iter RMS Delta(dx) RMS Delta(dq)
3302
2 0.001606278510 0.000000755647
3273
2 0.001606278511 0.000000755647
3303
3274
3 0.000000277283 0.000000000000
3304
3275
4 0.000000000000 0.000000000000
3305
3276
Convergence to displaced geometry took 4 iterations.
3307
3278
Displaced geometry 1 in a.u.
3309
8.0 0.0000000000 -0.0000000000 -0.1259024173
3310
1.0 0.0000000000 1.4339257973 0.9990813642
3311
1.0 0.0000000000 -1.4339257973 0.9990813642
3280
8.0 0.0000000000 0.0000000000 -0.1259024176
3281
1.0 0.0000000000 1.4339258154 0.9990813664
3282
1.0 0.0000000000 -1.4339258154 0.9990813664
3313
3284
Back-transformation to cartesian coordinates...
3314
3285
Iter RMS Delta(dx) RMS Delta(dq)
3315
2 0.001606278510 0.000000761209
3286
2 0.001606278511 0.000000761209
3316
3287
3 0.000000277288 0.000000000000
3317
3288
4 0.000000000000 0.000000000000
3318
3289
Convergence to displaced geometry took 4 iterations.
3320
3291
Displaced geometry 2 in a.u.
3322
8.0 0.0000000000 -0.0000000000 -0.1250387201
3323
1.0 0.0000000000 1.4230399474 0.9922276130
3324
1.0 0.0000000000 -1.4230399474 0.9922276130
3293
8.0 0.0000000000 0.0000000000 -0.1250387204
3294
1.0 0.0000000000 1.4230399655 0.9922276153
3295
1.0 0.0000000000 -1.4230399655 0.9922276153
3326
3297
Back-transformation to cartesian coordinates...
3327
3298
Iter RMS Delta(dx) RMS Delta(dq)
3328
2 0.001048952436 0.000002555557
3299
2 0.001048952445 0.000002555557
3329
3300
3 0.000001410371 0.000000000002
3330
3301
4 0.000000000001 0.000000000000
3331
3302
Convergence to displaced geometry took 4 iterations.
3333
3304
Displaced geometry 3 in a.u.
3335
8.0 0.0000000000 -0.0000000000 -0.1259020802
3336
1.0 0.0000000000 1.4260575678 0.9990786893
3337
1.0 0.0000000000 -1.4260575678 0.9990786893
3306
8.0 0.0000000000 0.0000000000 -0.1259020805
3307
1.0 0.0000000000 1.4260575859 0.9990786916
3308
1.0 0.0000000000 -1.4260575859 0.9990786916
3339
3310
Back-transformation to cartesian coordinates...
3340
3311
Iter RMS Delta(dx) RMS Delta(dq)
3341
2 0.001048952436 0.000002553359
3312
2 0.001048952445 0.000002553359
3342
3313
3 0.000001410336 0.000000000002
3343
3314
4 0.000000000001 0.000000000000
3344
3315
Convergence to displaced geometry took 4 iterations.
3346
3317
Displaced geometry 4 in a.u.
3348
8.0 0.0000000000 -0.0000000000 -0.1250387010
3349
1.0 0.0000000000 1.4308963953 0.9922274613
3350
1.0 0.0000000000 -1.4308963953 0.9922274613
3319
8.0 0.0000000000 0.0000000000 -0.1250387012
3320
1.0 0.0000000000 1.4308964134 0.9922274635
3321
1.0 0.0000000000 -1.4308964134 0.9922274635
3351
3322
Produced a total of 4 displacements.
3353
3324
******** OPTKING execution completed ********
3365
1 0.0000000 -0.0000000 -0.1259024
3336
1 0.0000000 0.0000000 -0.1259024
3366
3337
2 0.0000000 1.4339258 0.9990814
3367
3338
3 0.0000000 -1.4339258 0.9990814
3369
3340
******** OPTKING execution completed ********
3371
3342
******************************************************************************
3372
tstart called on boromir.chem
3373
Thu Sep 16 15:15:31 2004
3343
tstart called on augustus.chemistry.gatech.edu
3344
Wed Mar 12 18:26:03 2008
3376
3347
-Geometry before Center-of-Mass shift (a.u.):
3378
3349
------------ ----------------- ----------------- -----------------
3379
OXYGEN 0.000000000000 -0.000000000000 -0.125902417328
3380
HYDROGEN 0.000000000000 1.433925797287 0.999081364195
3381
HYDROGEN 0.000000000000 -1.433925797287 0.999081364195
3350
OXYGEN 0.000000000000 0.000000000000 -0.125902417622
3351
HYDROGEN 0.000000000000 1.433925815415 0.999081366400
3352
HYDROGEN 0.000000000000 -1.433925815415 0.999081366400
3384
3355
-Rotational constants (cm-1) :
3446
3417
-Unique atoms in the canonical coordinate system (a.u.):
3448
3419
------------ ----------------- ----------------- -----------------
3449
OXYGEN 0.000000000000 -0.000000000000 -0.125902417328
3450
HYDROGEN 0.000000000000 1.433925797287 0.999081364195
3420
OXYGEN 0.000000000000 0.000000000000 -0.125902417622
3421
HYDROGEN 0.000000000000 1.433925815415 0.999081366400
3453
3424
-Geometry in the canonical coordinate system (a.u.):
3455
3426
------------ ----------------- ----------------- -----------------
3456
OXYGEN 0.000000000000 -0.000000000000 -0.125902417328
3457
HYDROGEN 0.000000000000 1.433925797287 0.999081364195
3458
HYDROGEN 0.000000000000 -1.433925797287 0.999081364195
3427
OXYGEN 0.000000000000 0.000000000000 -0.125902417622
3428
HYDROGEN 0.000000000000 1.433925815415 0.999081366400
3429
HYDROGEN 0.000000000000 -1.433925815415 0.999081366400
3461
3432
-Geometry in the canonical coordinate system (Angstrom):
3463
3434
------------ ----------------- ----------------- -----------------
3464
OXYGEN 0.000000000000 -0.000000000000 -0.066624694844
3465
HYDROGEN 0.000000000000 0.758800908678 0.528691127832
3466
HYDROGEN 0.000000000000 -0.758800908678 0.528691127832
3435
OXYGEN 0.000000000000 0.000000000000 -0.066624695000
3436
HYDROGEN 0.000000000000 0.758800918271 0.528691128999
3437
HYDROGEN 0.000000000000 -0.758800918271 0.528691128999
3469
3440
-Geometry in the reference coordinate system (a.u.):
3471
3442
------------ ----------------- ----------------- -----------------
3472
OXYGEN 0.000000000000 -0.000000000000 -0.125902417328
3473
HYDROGEN 0.000000000000 1.433925797287 0.999081364195
3474
HYDROGEN 0.000000000000 -1.433925797287 0.999081364195
3443
OXYGEN 0.000000000000 0.000000000000 -0.125902417622
3444
HYDROGEN 0.000000000000 1.433925815415 0.999081366400
3445
HYDROGEN 0.000000000000 -1.433925815415 0.999081366400
3477
3448
--------------------------------------------------------------------------
3479
Nuclear Repulsion Energy (a.u.) = 9.127544666026
3450
Nuclear Repulsion Energy (a.u.) = 9.127544585489
3481
3452
-The Interatomic Distances in angstroms:
3586
3559
wrote 6516 integrals to file92
3588
3561
iter total energy delta E delta P diiser
3589
1 -76.0225734609 8.515012e+01 0.000000e+00 0.000000e+00
3590
2 -76.0225934753 2.001439e-05 7.333312e-05 1.747354e-03
3591
3 -76.0225955191 2.043821e-06 2.410588e-05 8.251364e-04
3592
4 -76.0225959673 4.481648e-07 1.084454e-05 2.757235e-04
3593
5 -76.0225960032 3.588525e-08 4.099041e-06 7.431746e-05
3594
6 -76.0225960052 2.009756e-09 1.163277e-06 1.655989e-05
3595
7 -76.0225960053 7.653966e-11 2.280126e-07 2.353587e-06
3596
8 -76.0225960053 1.492140e-12 2.079458e-08 3.860443e-07
3597
9 -76.0225960053 9.947598e-14 4.943475e-09 9.934439e-08
3598
10 -76.0225960053 0.000000e+00 8.111133e-10 9.571432e-09
3599
11 -76.0225960053 4.263256e-14 8.951757e-11 4.010576e-09
3562
1 -76.0225734603 8.515012e+01 0.000000e+00 0.000000e+00
3563
2 -76.0225934747 2.001434e-05 9.450578e-05 1.747352e-03
3564
3 -76.0225955185 2.043816e-06 2.618583e-05 8.251353e-04
3565
4 -76.0225959666 4.481637e-07 1.367003e-05 2.757232e-04
3566
5 -76.0225960025 3.588524e-08 5.049679e-06 7.431736e-05
3567
6 -76.0225960045 2.009727e-09 1.425459e-06 1.655987e-05
3568
7 -76.0225960046 7.659651e-11 2.735929e-07 2.353584e-06
3569
8 -76.0225960046 1.506351e-12 2.479434e-08 3.860438e-07
3570
9 -76.0225960046 8.526513e-14 6.063295e-09 9.934429e-08
3571
10 -76.0225960046 0.000000e+00 1.023703e-09 9.571423e-09
3572
11 -76.0225960046 -4.263256e-14 9.435035e-11 4.010574e-09
3601
3574
Correcting phases of orbitals.
3617
3590
7B2 3.918421 12A1 4.100502
3620
SCF total energy = -76.022596005273
3621
kinetic energy = 75.783692683390
3622
nuc. attr. energy = -198.756562664222
3623
elec. rep. energy = 46.950273975559
3624
potential energy = -151.806288688663
3625
virial theorem = 1.996857469563
3593
* SCF total energy = -76.022596004606
3594
kinetic energy = 75.783692650480
3595
nuc. attr. energy = -198.756562489833
3596
elec. rep. energy = 46.950273834747
3597
potential energy = -151.806288655086
3598
virial theorem = 1.996857469138
3626
3599
wavefunction norm = 1.000000000000
3627
3600
******************************************************************************
3628
tstop called on boromir.chem
3629
Thu Sep 16 15:15:31 2004
3601
tstop called on augustus.chemistry.gatech.edu
3602
Wed Mar 12 18:26:03 2008
3631
user time = 0.02 seconds = 0.00 minutes
3632
system time = 0.01 seconds = 0.00 minutes
3604
user time = 0.01 seconds = 0.00 minutes
3605
system time = 0.00 seconds = 0.00 minutes
3633
3606
total time = 0 seconds = 0.00 minutes
3634
3607
******************************************************************************
3635
tstart called on boromir.chem
3636
Thu Sep 16 15:15:31 2004
3608
tstart called on augustus.chemistry.gatech.edu
3609
Wed Mar 12 18:26:03 2008
3639
3612
**************************************************
3640
* TRANSQT: Program to transform integrals from *
3613
* TRANSQT2: Program to transform integrals from *
3641
3614
* the SO basis to the MO basis. *
3643
3616
* Daniel, David, & Justin *
3645
3617
**************************************************
3648
3621
-----------------
3650
Reference orbitals = RHF
3654
Delete Restricted Docc = No
3656
Memory (Mbytes) = 256.0
3658
First Tmp File = 150
3660
Source TEI File = 33
3669
Frozen Core OEI file = 35
3670
Sorted TEI file = 72
3671
Delete TEI source file = Yes
3672
Add TPDM Ref Part = No
3673
Do Bare OEI tranform = Yes
3674
Do FZC OEI tranform = Yes
3679
Print Sorted TE Ints = No
3680
Print Sorted OE Ints = No
3682
Check C Orthonormality = No
3685
Semicanonical orbitals = No
3688
Chkpt File Parameters:
3690
Number of irreps = 4
3694
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
3695
----- ----- ----- ------ ------ ------ ------ ------
3701
Nuclear Repulsion Energy = 9.1275446660
3702
Total SCF Energy = -76.0225960053
3704
Reading one-electron integrals...done.
3706
Pre-sorting two-electron ints...
3709
Frozen core energy = 0.000000000000000
3710
Transforming two-electron ints...
3712
Sorting half-transformed integrals...
3713
Finished half-transform...
3714
Working on second half...
3716
Transformation finished.
3717
Two-electron integrals written to file72.
3719
Transforming one-electron integrals...
3720
One-electron integrals written to file 35.
3721
Frozen-core operator written to file 35.
3722
******************************************************************************
3723
tstop called on boromir.chem
3724
Thu Sep 16 15:15:33 2004
3726
user time = 0.19 seconds = 0.00 minutes
3727
system time = 1.47 seconds = 0.02 minutes
3728
total time = 2 seconds = 0.03 minutes
3729
******************************************************************************
3730
tstart called on boromir.chem
3731
Thu Sep 16 15:15:33 2004
3622
Wave function = CCSD
3628
Delete TEI File = Yes
3629
Memory (Mbytes) = 256.0
3633
--------------------
3634
Number of irreps = 4
3637
Number of active MOs = 25
3639
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
3640
----- ----- ------ ------ ------ ------ ------
3646
Nuclear Rep. energy (chkpt) = 9.12754458548882
3647
SCF energy (chkpt) = -76.02259600460644
3649
Presorting SO-basis two-electron integrals.
3650
Sorting File: SO Ints (pq,rs) nbuckets = 1
3651
Frozen-core energy = 0.000000000000000
3652
Starting first half-transformation.
3653
Sorting half-transformed integrals.
3654
Starting second half-transformation.
3655
Two-electron integral transformation complete.
3656
******************************************************************************
3657
tstop called on augustus.chemistry.gatech.edu
3658
Wed Mar 12 18:26:04 2008
3660
user time = 0.02 seconds = 0.00 minutes
3661
system time = 0.01 seconds = 0.00 minutes
3662
total time = 1 seconds = 0.02 minutes
3663
******************************************************************************
3664
tstart called on augustus.chemistry.gatech.edu
3665
Wed Mar 12 18:26:04 2008
3734
3668
**************************
3767
Nuclear Rep. energy (chkpt) = 9.12754466602632
3768
SCF energy (chkpt) = -76.02259600527267
3770
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
3771
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
3772
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
3774
One-electron energy = -122.97286998083119
3775
Two-electron (AA) energy = 14.43406459447314
3776
Two-electron (BB) energy = 14.43406459447314
3777
Two-electron (AB) energy = 23.38866471505909
3778
Two-electron energy = 37.82272930953223
3701
Nuclear Rep. energy (chkpt) = 9.12754458548882
3702
SCF energy (chkpt) = -76.02259600460644
3704
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
3705
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
3706
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
3707
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
3708
Total: 0.043 (MW) / 0.341 (MB)
3710
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
3711
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
3712
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
3713
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
3714
Total: 0.011 (MW) / 0.086 (MB)
3716
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
3717
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
3718
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
3719
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
3720
Total: 0.003 (MW) / 0.022 (MB)
3723
Sorting File: A <ij|kl> nbuckets = 1
3724
Sorting File: B(+) <ab|cd> nbuckets = 1
3725
Sorting File: C <ia|jb> nbuckets = 1
3726
Sorting File: D <ij|ab> nbuckets = 1
3727
Sorting File: E <ai|jk> nbuckets = 1
3728
Sorting File: F <ia|bc> nbuckets = 1
3729
One-electron energy = -122.97286983935312
3730
Two-electron (AA) energy = 14.43406456881608
3731
Two-electron (BB) energy = 14.43406456881608
3732
Two-electron (AB) energy = 23.38866468044175
3733
Two-electron energy = 37.82272924925783
3779
3734
Frozen-core energy (transqt) = 0.00000000000000
3780
Reference energy = -76.02259600527265
3735
Reference energy = -76.02259600460647
3781
3736
******************************************************************************
3782
tstop called on boromir.chem
3783
Thu Sep 16 15:15:33 2004
3737
tstop called on augustus.chemistry.gatech.edu
3738
Wed Mar 12 18:26:04 2008
3785
user time = 0.08 seconds = 0.00 minutes
3740
user time = 0.02 seconds = 0.00 minutes
3786
3741
system time = 0.01 seconds = 0.00 minutes
3787
3742
total time = 0 seconds = 0.00 minutes
3788
3743
******************************************************************************
3789
tstart called on boromir.chem
3790
Thu Sep 16 15:15:33 2004
3744
tstart called on augustus.chemistry.gatech.edu
3745
Wed Mar 12 18:26:04 2008
3792
3747
**************************
3824
3782
------------------------------
3825
3783
Iter Energy RMS T1Diag D1Diag New D1Diag
3826
3784
---- --------------------- --------- ---------- ---------- ----------
3827
0 -0.069903943971547 0.000e+00 0.005669 0.012150 0.012150
3828
1 -0.204390861816552 2.038e-01 0.008097 0.024442 0.024442
3829
2 -0.206455481751422 3.850e-02 0.004780 0.009260 0.009260
3830
3 -0.208408120712945 9.947e-03 0.004910 0.009421 0.009421
3831
4 -0.208547812629475 3.545e-03 0.005412 0.010693 0.010693
3832
5 -0.208549344530458 1.097e-03 0.005622 0.011806 0.011806
3833
6 -0.208553490505845 3.389e-04 0.005704 0.012217 0.012217
3834
7 -0.208550274084172 7.079e-05 0.005716 0.012286 0.012286
3835
8 -0.208548837199131 1.494e-05 0.005717 0.012296 0.012296
3836
9 -0.208549047424020 2.925e-06 0.005717 0.012297 0.012297
3837
10 -0.208548986752799 6.084e-07 0.005717 0.012297 0.012297
3838
11 -0.208548997162075 1.101e-07 0.005717 0.012297 0.012297
3839
12 -0.208548995478115 2.138e-08 0.005717 0.012297 0.012297
3785
0 -0.057531084768162 0.000e+00 0.005669 0.012150 0.012150
3786
1 -0.203764145115402 2.293e-01 0.005048 0.011643 0.011643
3787
2 -0.205296929347575 3.834e-02 0.005308 0.012662 0.012662
3788
3 -0.208139668628657 1.002e-02 0.005472 0.011982 0.011982
3789
4 -0.208476958017794 2.278e-03 0.005705 0.012322 0.012322
3790
5 -0.208533509184882 4.748e-04 0.005708 0.012271 0.012271
3791
6 -0.208546963026945 9.767e-05 0.005716 0.012292 0.012292
3792
7 -0.208549050950608 2.062e-05 0.005717 0.012294 0.012294
3793
8 -0.208548865865922 5.142e-06 0.005717 0.012296 0.012296
3794
9 -0.208549011654186 1.361e-06 0.005717 0.012297 0.012297
3795
10 -0.208548992247856 4.173e-07 0.005717 0.012297 0.012297
3796
11 -0.208548997061662 1.270e-07 0.005717 0.012297 0.012297
3797
12 -0.208548996067681 2.932e-08 0.005717 0.012297 0.012297
3841
3799
Iterations converged.
3844
3802
Largest TIA Amplitudes:
3856
3814
Largest TIjAb Amplitudes:
3857
3 3 11 11 -0.0518894539
3858
4 4 14 14 -0.0385223980
3859
2 2 2 2 -0.0298956711
3815
3 3 11 11 -0.0518894540
3816
4 4 14 14 -0.0385223985
3817
2 2 2 2 -0.0298956761
3860
3818
4 4 15 15 -0.0287023933
3861
2 3 2 11 0.0252341496
3862
3 2 11 2 0.0252341496
3863
3 4 11 16 -0.0247968187
3864
4 3 16 11 -0.0247968187
3865
4 4 16 16 -0.0246220452
3866
3 4 11 14 0.0243082235
3819
2 3 2 11 0.0252341520
3820
3 2 11 2 0.0252341520
3821
3 4 11 16 -0.0247968191
3822
4 3 16 11 -0.0247968191
3823
4 4 16 16 -0.0246220450
3824
3 4 11 14 -0.0243082241
3868
SCF energy (chkpt) = -76.022596005272675
3869
Reference energy (file100) = -76.022596005272646
3870
MP2 correlation energy = -0.069903943971547
3871
Total MP2 energy = -76.092499949244200
3872
CCSD correlation energy = -0.208548995478115
3873
Total CCSD energy = -76.231145000750757
3826
SCF energy (chkpt) = -76.022596004606442
3827
Reference energy (file100) = -76.022596004606470
3828
MP2 correlation energy = -0.199826682281738
3829
* MP2 total energy = -76.222422686888208
3830
CCSD correlation energy = -0.208548996067681
3831
* CCSD total energy = -76.231145000674147
3875
3833
******************************************************************************
3876
tstop called on boromir.chem
3877
Thu Sep 16 15:15:34 2004
3834
tstop called on augustus.chemistry.gatech.edu
3835
Wed Mar 12 18:26:04 2008
3879
user time = 0.51 seconds = 0.01 minutes
3880
system time = 0.29 seconds = 0.00 minutes
3881
total time = 1 seconds = 0.02 minutes
3837
user time = 0.21 seconds = 0.00 minutes
3838
system time = 0.10 seconds = 0.00 minutes
3839
total time = 0 seconds = 0.00 minutes
3883
3841
******* OPTKING: --energy_save
3885
Cartesian geometry and possibly gradient in a.u. with masses
3886
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1259024173
3887
1.0 1.00782503 0.0000000000 1.4339257973 0.9990813642
3888
1.0 1.00782503 0.0000000000 -1.4339257973 0.9990813642
3843
Cartesian geometry in a.u. with masses
3844
8.0 15.99491462 0.0000000000 0.0000000000 -0.1259024176
3845
1.0 1.00782503 0.0000000000 1.4339258154 0.9990813664
3846
1.0 1.00782503 0.0000000000 -1.4339258154 0.9990813664
3890
3848
Simple Internal Coordinates and Values
3892
3850
(1 1 2) (0.96445827)
3893
3851
(2 1 3) (0.96445827)
3895
(3 2 1 3) (103.76821865)
3853
(3 2 1 3) (103.76821923)
3897
Energy written: -76.2311450008
3855
Energy written: -76.2311450007
3898
3856
Deleting CC binary files
3900
3858
******** OPTKING execution completed ********
3912
1 0.0000000 -0.0000000 -0.1250387
3913
2 0.0000000 1.4230399 0.9922276
3914
3 0.0000000 -1.4230399 0.9922276
3870
1 0.0000000 0.0000000 -0.1250387
3871
2 0.0000000 1.4230400 0.9922276
3872
3 0.0000000 -1.4230400 0.9922276
3916
3874
******** OPTKING execution completed ********
3918
3876
******************************************************************************
3919
tstart called on boromir.chem
3920
Thu Sep 16 15:15:34 2004
3877
tstart called on augustus.chemistry.gatech.edu
3878
Wed Mar 12 18:26:05 2008
3923
3881
-Geometry before Center-of-Mass shift (a.u.):
3925
3883
------------ ----------------- ----------------- -----------------
3926
OXYGEN 0.000000000000 -0.000000000000 -0.125038720066
3927
HYDROGEN 0.000000000000 1.423039947382 0.992227613035
3928
HYDROGEN 0.000000000000 -1.423039947382 0.992227613035
3884
OXYGEN 0.000000000000 0.000000000000 -0.125038720367
3885
HYDROGEN 0.000000000000 1.423039965468 0.992227615293
3886
HYDROGEN 0.000000000000 -1.423039965468 0.992227615293
3931
3889
-Rotational constants (cm-1) :
3993
3951
-Unique atoms in the canonical coordinate system (a.u.):
3995
3953
------------ ----------------- ----------------- -----------------
3996
OXYGEN 0.000000000000 -0.000000000000 -0.125038720066
3997
HYDROGEN 0.000000000000 1.423039947382 0.992227613035
3954
OXYGEN 0.000000000000 0.000000000000 -0.125038720367
3955
HYDROGEN 0.000000000000 1.423039965468 0.992227615293
4000
3958
-Geometry in the canonical coordinate system (a.u.):
4002
3960
------------ ----------------- ----------------- -----------------
4003
OXYGEN 0.000000000000 -0.000000000000 -0.125038720066
4004
HYDROGEN 0.000000000000 1.423039947382 0.992227613035
4005
HYDROGEN 0.000000000000 -1.423039947382 0.992227613035
3961
OXYGEN 0.000000000000 0.000000000000 -0.125038720367
3962
HYDROGEN 0.000000000000 1.423039965468 0.992227615293
3963
HYDROGEN 0.000000000000 -1.423039965468 0.992227615293
4008
3966
-Geometry in the canonical coordinate system (Angstrom):
4010
3968
------------ ----------------- ----------------- -----------------
4011
OXYGEN 0.000000000000 -0.000000000000 -0.066167645903
4012
HYDROGEN 0.000000000000 0.753040364573 0.525064278648
4013
HYDROGEN 0.000000000000 -0.753040364573 0.525064278648
3969
OXYGEN 0.000000000000 0.000000000000 -0.066167646062
3970
HYDROGEN 0.000000000000 0.753040374143 0.525064279843
3971
HYDROGEN 0.000000000000 -0.753040374143 0.525064279843
4016
3974
-Geometry in the reference coordinate system (a.u.):
4018
3976
------------ ----------------- ----------------- -----------------
4019
OXYGEN 0.000000000000 -0.000000000000 -0.125038720066
4020
HYDROGEN 0.000000000000 1.423039947382 0.992227613035
4021
HYDROGEN 0.000000000000 -1.423039947382 0.992227613035
3977
OXYGEN 0.000000000000 0.000000000000 -0.125038720367
3978
HYDROGEN 0.000000000000 1.423039965468 0.992227615293
3979
HYDROGEN 0.000000000000 -1.423039965468 0.992227615293
4024
3982
--------------------------------------------------------------------------
4026
Nuclear Repulsion Energy (a.u.) = 9.194883340829
3984
Nuclear Repulsion Energy (a.u.) = 9.194883259108
4028
3986
-The Interatomic Distances in angstroms:
4133
4093
wrote 6516 integrals to file92
4135
4095
iter total energy delta E delta P diiser
4136
1 -76.0230620213 8.521795e+01 0.000000e+00 0.000000e+00
4137
2 -76.0230907992 2.877785e-05 8.117348e-05 1.974274e-03
4138
3 -76.0230934366 2.637431e-06 2.742946e-05 9.957102e-04
4139
4 -76.0230939922 5.556416e-07 1.137488e-05 3.192810e-04
4140
5 -76.0230940381 4.582471e-08 4.464302e-06 8.838553e-05
4141
6 -76.0230940412 3.094243e-09 1.465226e-06 2.093351e-05
4142
7 -76.0230940413 9.714540e-11 2.553305e-07 3.231621e-06
4143
8 -76.0230940413 1.818989e-12 2.415490e-08 4.346689e-07
4144
9 -76.0230940413 1.136868e-13 5.627965e-09 1.026129e-07
4145
10 -76.0230940413 -4.263256e-14 8.540921e-10 1.016747e-08
4146
11 -76.0230940413 -1.421085e-14 8.103681e-11 3.165612e-09
4096
1 -76.0230620209 8.521795e+01 0.000000e+00 0.000000e+00
4097
2 -76.0230907987 2.877785e-05 1.048385e-04 1.974274e-03
4098
3 -76.0230934362 2.637431e-06 2.940955e-05 9.957102e-04
4099
4 -76.0230939918 5.556415e-07 1.435095e-05 3.192810e-04
4100
5 -76.0230940376 4.582469e-08 5.507733e-06 8.838553e-05
4101
6 -76.0230940407 3.094272e-09 1.794052e-06 2.093351e-05
4102
7 -76.0230940408 9.720225e-11 3.042250e-07 3.231621e-06
4103
8 -76.0230940408 1.804779e-12 2.896387e-08 4.346689e-07
4104
9 -76.0230940408 9.947598e-14 6.933028e-09 1.026129e-07
4105
10 -76.0230940408 -2.842171e-14 1.076460e-09 1.016747e-08
4106
11 -76.0230940408 -1.421085e-14 8.855703e-11 3.165614e-09
4148
4108
Correcting phases of orbitals.
4164
4124
7B2 3.929436 12A1 4.105181
4167
SCF total energy = -76.023094041253
4168
kinetic energy = 75.811003559447
4169
nuc. attr. energy = -198.903629589263
4170
elec. rep. energy = 47.069531988563
4171
potential energy = -151.834097600699
4172
virial theorem = 1.997210183504
4127
* SCF total energy = -76.023094040831
4128
kinetic energy = 75.811003525742
4129
nuc. attr. energy = -198.903629412456
4130
elec. rep. energy = 47.069531845882
4131
potential energy = -151.834097566573
4132
virial theorem = 1.997210183067
4173
4133
wavefunction norm = 1.000000000000
4174
4134
******************************************************************************
4175
tstop called on boromir.chem
4176
Thu Sep 16 15:15:34 2004
4135
tstop called on augustus.chemistry.gatech.edu
4136
Wed Mar 12 18:26:05 2008
4178
4138
user time = 0.01 seconds = 0.00 minutes
4179
system time = 0.01 seconds = 0.00 minutes
4139
system time = 0.00 seconds = 0.00 minutes
4180
4140
total time = 0 seconds = 0.00 minutes
4181
4141
******************************************************************************
4182
tstart called on boromir.chem
4183
Thu Sep 16 15:15:34 2004
4142
tstart called on augustus.chemistry.gatech.edu
4143
Wed Mar 12 18:26:05 2008
4186
4146
**************************************************
4187
* TRANSQT: Program to transform integrals from *
4147
* TRANSQT2: Program to transform integrals from *
4188
4148
* the SO basis to the MO basis. *
4190
4150
* Daniel, David, & Justin *
4192
4151
**************************************************
4195
4155
-----------------
4197
Reference orbitals = RHF
4201
Delete Restricted Docc = No
4203
Memory (Mbytes) = 256.0
4205
First Tmp File = 150
4207
Source TEI File = 33
4216
Frozen Core OEI file = 35
4217
Sorted TEI file = 72
4218
Delete TEI source file = Yes
4219
Add TPDM Ref Part = No
4220
Do Bare OEI tranform = Yes
4221
Do FZC OEI tranform = Yes
4226
Print Sorted TE Ints = No
4227
Print Sorted OE Ints = No
4229
Check C Orthonormality = No
4232
Semicanonical orbitals = No
4235
Chkpt File Parameters:
4237
Number of irreps = 4
4241
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
4242
----- ----- ----- ------ ------ ------ ------ ------
4248
Nuclear Repulsion Energy = 9.1948833408
4249
Total SCF Energy = -76.0230940413
4251
Reading one-electron integrals...done.
4253
Pre-sorting two-electron ints...
4256
Frozen core energy = 0.000000000000000
4257
Transforming two-electron ints...
4259
Sorting half-transformed integrals...
4260
Finished half-transform...
4261
Working on second half...
4263
Transformation finished.
4264
Two-electron integrals written to file72.
4266
Transforming one-electron integrals...
4267
One-electron integrals written to file 35.
4268
Frozen-core operator written to file 35.
4269
******************************************************************************
4270
tstop called on boromir.chem
4271
Thu Sep 16 15:15:36 2004
4273
user time = 0.25 seconds = 0.00 minutes
4274
system time = 1.43 seconds = 0.02 minutes
4275
total time = 2 seconds = 0.03 minutes
4276
******************************************************************************
4277
tstart called on boromir.chem
4278
Thu Sep 16 15:15:36 2004
4156
Wave function = CCSD
4162
Delete TEI File = Yes
4163
Memory (Mbytes) = 256.0
4167
--------------------
4168
Number of irreps = 4
4171
Number of active MOs = 25
4173
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
4174
----- ----- ------ ------ ------ ------ ------
4180
Nuclear Rep. energy (chkpt) = 9.19488325910819
4181
SCF energy (chkpt) = -76.02309404083141
4183
Presorting SO-basis two-electron integrals.
4184
Sorting File: SO Ints (pq,rs) nbuckets = 1
4185
Frozen-core energy = 0.000000000000000
4186
Starting first half-transformation.
4187
Sorting half-transformed integrals.
4188
Starting second half-transformation.
4189
Two-electron integral transformation complete.
4190
******************************************************************************
4191
tstop called on augustus.chemistry.gatech.edu
4192
Wed Mar 12 18:26:05 2008
4194
user time = 0.02 seconds = 0.00 minutes
4195
system time = 0.01 seconds = 0.00 minutes
4196
total time = 0 seconds = 0.00 minutes
4197
******************************************************************************
4198
tstart called on augustus.chemistry.gatech.edu
4199
Wed Mar 12 18:26:06 2008
4281
4202
**************************
4314
Nuclear Rep. energy (chkpt) = 9.19488334082865
4315
SCF energy (chkpt) = -76.02309404125268
4317
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
4318
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
4319
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
4321
One-electron energy = -123.09262602981589
4322
Two-electron (AA) energy = 14.45619396760857
4323
Two-electron (BB) energy = 14.45619396760857
4324
Two-electron (AB) energy = 23.41845468012594
4325
Two-electron energy = 37.87464864773451
4235
Nuclear Rep. energy (chkpt) = 9.19488325910819
4236
SCF energy (chkpt) = -76.02309404083141
4238
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
4239
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
4240
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
4241
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
4242
Total: 0.043 (MW) / 0.341 (MB)
4244
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
4245
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
4246
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
4247
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
4248
Total: 0.011 (MW) / 0.086 (MB)
4250
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
4251
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
4252
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
4253
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
4254
Total: 0.003 (MW) / 0.022 (MB)
4257
Sorting File: A <ij|kl> nbuckets = 1
4258
Sorting File: B(+) <ab|cd> nbuckets = 1
4259
Sorting File: C <ia|jb> nbuckets = 1
4260
Sorting File: D <ij|ab> nbuckets = 1
4261
Sorting File: E <ai|jk> nbuckets = 1
4262
Sorting File: F <ia|bc> nbuckets = 1
4263
One-electron energy = -123.09262588671366
4264
Two-electron (AA) energy = 14.45619394166166
4265
Two-electron (BB) energy = 14.45619394166166
4266
Two-electron (AB) energy = 23.41845464511238
4267
Two-electron energy = 37.87464858677404
4326
4268
Frozen-core energy (transqt) = 0.00000000000000
4327
Reference energy = -76.02309404125273
4269
Reference energy = -76.02309404083142
4328
4270
******************************************************************************
4329
tstop called on boromir.chem
4330
Thu Sep 16 15:15:36 2004
4271
tstop called on augustus.chemistry.gatech.edu
4272
Wed Mar 12 18:26:07 2008
4332
user time = 0.05 seconds = 0.00 minutes
4333
system time = 0.04 seconds = 0.00 minutes
4334
total time = 0 seconds = 0.00 minutes
4274
user time = 0.02 seconds = 0.00 minutes
4275
system time = 0.02 seconds = 0.00 minutes
4276
total time = 1 seconds = 0.02 minutes
4335
4277
******************************************************************************
4336
tstart called on boromir.chem
4337
Thu Sep 16 15:15:36 2004
4278
tstart called on augustus.chemistry.gatech.edu
4279
Wed Mar 12 18:26:07 2008
4339
4281
**************************
4355
4297
Convergence = 1.0e-07
4359
4300
AO Basis = NONE
4360
4302
Cache Level = 2
4361
4303
Cache Type = LOW
4362
4304
Print Level = 0
4363
4306
# Amps to Print = 10
4364
4307
Print MP2 Amps? = No
4365
4308
Analyze T2 Amps = No
4309
Print Pair Ener = No
4367
4312
Solving CC Amplitude Equations
4368
4313
------------------------------
4369
4314
Iter Energy RMS T1Diag D1Diag New D1Diag
4370
4315
---- --------------------- --------- ---------- ---------- ----------
4371
0 -0.199330259946899 0.000e+00 0.000000 0.000000 0.000000
4372
1 -0.203737954838965 2.679e-02 0.004398 0.008612 0.008612
4373
2 -0.207556200844292 9.467e-03 0.005023 0.009976 0.009976
4374
3 -0.208047451208302 2.654e-03 0.005521 0.011454 0.011454
4375
4 -0.208052037595132 6.102e-04 0.005570 0.011743 0.011743
4376
5 -0.208065788336082 1.905e-04 0.005605 0.011920 0.011920
4377
6 -0.208062289177836 5.997e-05 0.005617 0.011985 0.011985
4378
7 -0.208061739740798 1.479e-05 0.005620 0.012003 0.012003
4379
8 -0.208061734392772 2.741e-06 0.005621 0.012005 0.012005
4380
9 -0.208061662695479 6.418e-07 0.005621 0.012006 0.012006
4381
10 -0.208061681143783 1.349e-07 0.005621 0.012006 0.012006
4382
11 -0.208061679962765 2.632e-08 0.005621 0.012006 0.012006
4316
0 -0.199330260492830 0.000e+00 0.000000 0.000000 0.000000
4317
1 -0.203737955294360 2.679e-02 0.004398 0.008612 0.008612
4318
2 -0.207556201368945 9.467e-03 0.005023 0.009976 0.009976
4319
3 -0.208047451748363 2.654e-03 0.005521 0.011454 0.011454
4320
4 -0.208052038135296 6.102e-04 0.005570 0.011743 0.011743
4321
5 -0.208065788876856 1.905e-04 0.005605 0.011920 0.011920
4322
6 -0.208062289718276 5.997e-05 0.005617 0.011985 0.011985
4323
7 -0.208061740281223 1.479e-05 0.005620 0.012003 0.012003
4324
8 -0.208061734933188 2.741e-06 0.005621 0.012005 0.012005
4325
9 -0.208061663235892 6.418e-07 0.005621 0.012006 0.012006
4326
10 -0.208061681684197 1.349e-07 0.005621 0.012006 0.012006
4327
11 -0.208061680503179 2.632e-08 0.005621 0.012006 0.012006
4384
4329
Iterations converged.
4387
4332
Largest TIA Amplitudes:
4389
4334
3 11 0.0065314320
4399
4344
Largest TIjAb Amplitudes:
4400
4345
3 3 11 11 -0.0518666349
4401
4 4 14 14 -0.0376914592
4402
4 4 15 15 -0.0286149722
4403
2 2 2 2 -0.0277164766
4404
3 4 11 16 -0.0248229165
4405
4 3 16 11 -0.0248229165
4406
4 4 16 16 -0.0247311965
4407
2 2 1 1 -0.0244395085
4408
3 4 11 14 0.0241524454
4409
4 3 14 11 0.0241524454
4346
4 4 14 14 -0.0376914600
4347
4 4 15 15 -0.0286149723
4348
2 2 2 2 -0.0277164807
4349
3 4 11 16 -0.0248229164
4350
4 3 16 11 -0.0248229164
4351
4 4 16 16 -0.0247311964
4352
2 2 1 1 -0.0244395044
4353
3 4 11 14 -0.0241524455
4354
4 3 14 11 -0.0241524455
4411
SCF energy (chkpt) = -76.023094041252676
4412
Reference energy (file100) = -76.023094041252733
4413
MP2 correlation energy = -0.199330259946899
4414
Total MP2 energy = -76.222424301199638
4415
CCSD correlation energy = -0.208061679962765
4416
Total CCSD energy = -76.231155721215501
4356
SCF energy (chkpt) = -76.023094040831410
4357
Reference energy (file100) = -76.023094040831424
4358
MP2 correlation energy = -0.199330260492830
4359
* MP2 total energy = -76.222424301324253
4360
CCSD correlation energy = -0.208061680503179
4361
* CCSD total energy = -76.231155721334602
4418
4363
******************************************************************************
4419
tstop called on boromir.chem
4420
Thu Sep 16 15:15:37 2004
4364
tstop called on augustus.chemistry.gatech.edu
4365
Wed Mar 12 18:26:07 2008
4422
user time = 0.40 seconds = 0.01 minutes
4423
system time = 0.31 seconds = 0.01 minutes
4424
total time = 1 seconds = 0.02 minutes
4367
user time = 0.18 seconds = 0.00 minutes
4368
system time = 0.10 seconds = 0.00 minutes
4369
total time = 0 seconds = 0.00 minutes
4426
4371
******* OPTKING: --energy_save
4428
Cartesian geometry and possibly gradient in a.u. with masses
4429
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1250387201
4430
1.0 1.00782503 0.0000000000 1.4230399474 0.9922276130
4431
1.0 1.00782503 0.0000000000 -1.4230399474 0.9922276130
4373
Cartesian geometry in a.u. with masses
4374
8.0 15.99491462 0.0000000000 0.0000000000 -0.1250387204
4375
1.0 1.00782503 0.0000000000 1.4230399655 0.9922276153
4376
1.0 1.00782503 0.0000000000 -1.4230399655 0.9922276153
4433
4378
Simple Internal Coordinates and Values
4435
(1 1 2) (0.95740534)
4436
(2 1 3) (0.95740534)
4380
(1 1 2) (0.95740535)
4381
(2 1 3) (0.95740535)
4438
(3 2 1 3) (103.72720626)
4383
(3 2 1 3) (103.72720684)
4440
Energy written: -76.2311557212
4385
Energy written: -76.2311557213
4441
4386
Deleting CC binary files
4443
4388
******** OPTKING execution completed ********
4455
1 0.0000000 -0.0000000 -0.1259021
4400
1 0.0000000 0.0000000 -0.1259021
4456
4401
2 0.0000000 1.4260576 0.9990787
4457
4402
3 0.0000000 -1.4260576 0.9990787
4459
4404
******** OPTKING execution completed ********
4461
4406
******************************************************************************
4462
tstart called on boromir.chem
4463
Thu Sep 16 15:15:37 2004
4407
tstart called on augustus.chemistry.gatech.edu
4408
Wed Mar 12 18:26:08 2008
4466
4411
-Geometry before Center-of-Mass shift (a.u.):
4468
4413
------------ ----------------- ----------------- -----------------
4469
OXYGEN 0.000000000000 -0.000000000000 -0.125902080243
4470
HYDROGEN 0.000000000000 1.426057567767 0.999078689304
4471
HYDROGEN 0.000000000000 -1.426057567767 0.999078689304
4414
OXYGEN 0.000000000000 0.000000000000 -0.125902080546
4415
HYDROGEN 0.000000000000 1.426057585869 0.999078691574
4416
HYDROGEN 0.000000000000 -1.426057585869 0.999078691574
4474
4419
-Rotational constants (cm-1) :
4536
4481
-Unique atoms in the canonical coordinate system (a.u.):
4538
4483
------------ ----------------- ----------------- -----------------
4539
OXYGEN 0.000000000000 0.000000000000 -0.125902080243
4540
HYDROGEN 0.000000000000 1.426057567767 0.999078689304
4484
OXYGEN 0.000000000000 0.000000000000 -0.125902080546
4485
HYDROGEN 0.000000000000 1.426057585869 0.999078691574
4543
4488
-Geometry in the canonical coordinate system (a.u.):
4545
4490
------------ ----------------- ----------------- -----------------
4546
OXYGEN 0.000000000000 0.000000000000 -0.125902080243
4547
HYDROGEN 0.000000000000 1.426057567767 0.999078689304
4548
HYDROGEN 0.000000000000 -1.426057567767 0.999078689304
4491
OXYGEN 0.000000000000 0.000000000000 -0.125902080546
4492
HYDROGEN 0.000000000000 1.426057585869 0.999078691574
4493
HYDROGEN 0.000000000000 -1.426057585869 0.999078691574
4551
4496
-Geometry in the canonical coordinate system (Angstrom):
4553
4498
------------ ----------------- ----------------- -----------------
4554
OXYGEN 0.000000000000 0.000000000000 -0.066624516467
4555
HYDROGEN 0.000000000000 0.754637220627 0.528689712341
4556
HYDROGEN 0.000000000000 -0.754637220627 0.528689712341
4499
OXYGEN 0.000000000000 0.000000000000 -0.066624516627
4500
HYDROGEN 0.000000000000 0.754637230206 0.528689713542
4501
HYDROGEN 0.000000000000 -0.754637230206 0.528689713542
4559
4504
-Geometry in the reference coordinate system (a.u.):
4561
4506
------------ ----------------- ----------------- -----------------
4562
OXYGEN 0.000000000000 0.000000000000 -0.125902080243
4563
HYDROGEN 0.000000000000 1.426057567767 0.999078689304
4564
HYDROGEN 0.000000000000 -1.426057567767 0.999078689304
4507
OXYGEN 0.000000000000 0.000000000000 -0.125902080546
4508
HYDROGEN 0.000000000000 1.426057585869 0.999078691574
4509
HYDROGEN 0.000000000000 -1.426057585869 0.999078691574
4567
4512
--------------------------------------------------------------------------
4569
Nuclear Repulsion Energy (a.u.) = 9.159365637303
4514
Nuclear Repulsion Energy (a.u.) = 9.159365556204
4571
4516
-The Interatomic Distances in angstroms:
4576
4521
2 0.9611849 0.0000000
4577
3 0.9611849 1.5092744 0.0000000
4522
3 0.9611849 1.5092745 0.0000000
4579
4524
Note: To print *all* bond angles, out-of-plane
4580
4525
angles, and torsion angles set print = 3
4583
4528
******************************************************************************
4584
tstop called on boromir.chem
4585
Thu Sep 16 15:15:37 2004
4529
tstop called on augustus.chemistry.gatech.edu
4530
Wed Mar 12 18:26:08 2008
4587
user time = 0.09 seconds = 0.00 minutes
4588
system time = 0.00 seconds = 0.00 minutes
4532
user time = 0.03 seconds = 0.00 minutes
4533
system time = 0.01 seconds = 0.00 minutes
4589
4534
total time = 0 seconds = 0.00 minutes
4590
4535
******************************************************************************
4591
tstart called on boromir.chem
4592
Thu Sep 16 15:15:37 2004
4536
tstart called on augustus.chemistry.gatech.edu
4537
Wed Mar 12 18:26:08 2008
4594
4539
--------------------------------------------
4595
4540
CINTS: An integrals program written in C
4618
4563
Wrote 13617 two-electron integrals to IWL file 33
4620
4565
******************************************************************************
4621
tstop called on boromir.chem
4622
Thu Sep 16 15:15:37 2004
4566
tstop called on augustus.chemistry.gatech.edu
4567
Wed Mar 12 18:26:08 2008
4624
user time = 0.04 seconds = 0.00 minutes
4625
system time = 0.01 seconds = 0.00 minutes
4569
user time = 0.02 seconds = 0.00 minutes
4570
system time = 0.00 seconds = 0.00 minutes
4626
4571
total time = 0 seconds = 0.00 minutes
4627
4572
******************************************************************************
4628
tstart called on boromir.chem
4629
Thu Sep 16 15:15:37 2004
4573
tstart called on augustus.chemistry.gatech.edu
4574
Wed Mar 12 18:26:08 2008
4632
4577
------------------------------------------
4676
4623
wrote 6516 integrals to file92
4678
4625
iter total energy delta E delta P diiser
4679
1 -76.0228141191 8.518218e+01 0.000000e+00 0.000000e+00
4680
2 -76.0228238079 9.688819e-06 5.026165e-05 1.212303e-03
4681
3 -76.0228247832 9.753130e-07 1.660029e-05 5.780536e-04
4682
4 -76.0228249941 2.109505e-07 7.377401e-06 1.914323e-04
4683
5 -76.0228250110 1.690418e-08 2.786970e-06 5.171410e-05
4684
6 -76.0228250120 9.906103e-10 8.179880e-07 1.171361e-05
4685
7 -76.0228250121 3.628031e-11 1.568987e-07 1.714770e-06
4686
8 -76.0228250121 6.394885e-13 1.423670e-08 2.634877e-07
4687
9 -76.0228250121 7.105427e-14 3.399771e-09 6.680773e-08
4688
10 -76.0228250121 2.842171e-14 5.452150e-10 6.466093e-09
4689
11 -76.0228250121 -1.421085e-14 5.902431e-11 2.575040e-09
4626
1 -76.0228141185 8.518218e+01 0.000000e+00 0.000000e+00
4627
2 -76.0228238073 9.688819e-06 6.477489e-05 1.212303e-03
4628
3 -76.0228247826 9.753130e-07 1.796930e-05 5.780536e-04
4629
4 -76.0228249936 2.109505e-07 9.307125e-06 1.914323e-04
4630
5 -76.0228250105 1.690415e-08 3.433421e-06 5.171411e-05
4631
6 -76.0228250115 9.905960e-10 1.002180e-06 1.171361e-05
4632
7 -76.0228250115 3.628031e-11 1.880622e-07 1.714770e-06
4633
8 -76.0228250115 6.963319e-13 1.699762e-08 2.634877e-07
4634
9 -76.0228250115 -1.421085e-14 4.173738e-09 6.680774e-08
4635
10 -76.0228250115 1.421085e-14 6.875367e-10 6.466094e-09
4636
11 -76.0228250115 1.421085e-14 6.288817e-11 2.575040e-09
4691
4638
Correcting phases of orbitals.
4707
4654
7B2 3.924498 12A1 4.101329
4710
SCF total energy = -76.022825012068
4711
kinetic energy = 75.796782204805
4712
nuc. attr. energy = -198.825217855057
4713
elec. rep. energy = 47.005610638183
4714
potential energy = -151.819607216873
4715
virial theorem = 1.997026645521
4657
* SCF total energy = -76.022825011528
4658
kinetic energy = 75.796782171527
4659
nuc. attr. energy = -198.825217679518
4660
elec. rep. energy = 47.005610496463
4661
potential energy = -151.819607183055
4662
virial theorem = 1.997026645090
4716
4663
wavefunction norm = 1.000000000000
4717
4664
******************************************************************************
4718
tstop called on boromir.chem
4719
Thu Sep 16 15:15:37 2004
4665
tstop called on augustus.chemistry.gatech.edu
4666
Wed Mar 12 18:26:08 2008
4721
4668
user time = 0.01 seconds = 0.00 minutes
4722
system time = 0.01 seconds = 0.00 minutes
4669
system time = 0.00 seconds = 0.00 minutes
4723
4670
total time = 0 seconds = 0.00 minutes
4724
4671
******************************************************************************
4725
tstart called on boromir.chem
4726
Thu Sep 16 15:15:37 2004
4672
tstart called on augustus.chemistry.gatech.edu
4673
Wed Mar 12 18:26:08 2008
4729
4676
**************************************************
4730
* TRANSQT: Program to transform integrals from *
4677
* TRANSQT2: Program to transform integrals from *
4731
4678
* the SO basis to the MO basis. *
4733
4680
* Daniel, David, & Justin *
4735
4681
**************************************************
4738
4685
-----------------
4740
Reference orbitals = RHF
4744
Delete Restricted Docc = No
4746
Memory (Mbytes) = 256.0
4748
First Tmp File = 150
4750
Source TEI File = 33
4759
Frozen Core OEI file = 35
4760
Sorted TEI file = 72
4761
Delete TEI source file = Yes
4762
Add TPDM Ref Part = No
4763
Do Bare OEI tranform = Yes
4764
Do FZC OEI tranform = Yes
4769
Print Sorted TE Ints = No
4770
Print Sorted OE Ints = No
4772
Check C Orthonormality = No
4775
Semicanonical orbitals = No
4778
Chkpt File Parameters:
4780
Number of irreps = 4
4784
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
4785
----- ----- ----- ------ ------ ------ ------ ------
4791
Nuclear Repulsion Energy = 9.1593656373
4792
Total SCF Energy = -76.0228250121
4794
Reading one-electron integrals...done.
4796
Pre-sorting two-electron ints...
4799
Frozen core energy = 0.000000000000000
4800
Transforming two-electron ints...
4802
Sorting half-transformed integrals...
4803
Finished half-transform...
4804
Working on second half...
4806
Transformation finished.
4807
Two-electron integrals written to file72.
4809
Transforming one-electron integrals...
4810
One-electron integrals written to file 35.
4811
Frozen-core operator written to file 35.
4812
******************************************************************************
4813
tstop called on boromir.chem
4814
Thu Sep 16 15:15:39 2004
4816
user time = 0.26 seconds = 0.00 minutes
4817
system time = 1.40 seconds = 0.02 minutes
4818
total time = 2 seconds = 0.03 minutes
4819
******************************************************************************
4820
tstart called on boromir.chem
4821
Thu Sep 16 15:15:39 2004
4686
Wave function = CCSD
4692
Delete TEI File = Yes
4693
Memory (Mbytes) = 256.0
4697
--------------------
4698
Number of irreps = 4
4701
Number of active MOs = 25
4703
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
4704
----- ----- ------ ------ ------ ------ ------
4710
Nuclear Rep. energy (chkpt) = 9.15936555620374
4711
SCF energy (chkpt) = -76.02282501152824
4713
Presorting SO-basis two-electron integrals.
4714
Sorting File: SO Ints (pq,rs) nbuckets = 1
4715
Frozen-core energy = 0.000000000000000
4716
Starting first half-transformation.
4717
Sorting half-transformed integrals.
4718
Starting second half-transformation.
4719
Two-electron integral transformation complete.
4720
******************************************************************************
4721
tstop called on augustus.chemistry.gatech.edu
4722
Wed Mar 12 18:26:08 2008
4724
user time = 0.02 seconds = 0.00 minutes
4725
system time = 0.02 seconds = 0.00 minutes
4726
total time = 0 seconds = 0.00 minutes
4727
******************************************************************************
4728
tstart called on augustus.chemistry.gatech.edu
4729
Wed Mar 12 18:26:08 2008
4824
4732
**************************
4857
Nuclear Rep. energy (chkpt) = 9.15936563730300
4858
SCF energy (chkpt) = -76.02282501206814
4860
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
4861
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
4862
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
4864
One-electron energy = -123.02843565025127
4865
Two-electron (AA) energy = 14.44406954856104
4866
Two-electron (BB) energy = 14.44406954856104
4867
Two-electron (AB) energy = 23.40217545231911
4868
Two-electron energy = 37.84624500088015
4765
Nuclear Rep. energy (chkpt) = 9.15936555620374
4766
SCF energy (chkpt) = -76.02282501152824
4768
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
4769
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
4770
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
4771
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
4772
Total: 0.043 (MW) / 0.341 (MB)
4774
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
4775
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
4776
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
4777
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
4778
Total: 0.011 (MW) / 0.086 (MB)
4780
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
4781
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
4782
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
4783
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
4784
Total: 0.003 (MW) / 0.022 (MB)
4787
Sorting File: A <ij|kl> nbuckets = 1
4788
Sorting File: B(+) <ab|cd> nbuckets = 1
4789
Sorting File: C <ia|jb> nbuckets = 1
4790
Sorting File: D <ij|ab> nbuckets = 1
4791
Sorting File: E <ai|jk> nbuckets = 1
4792
Sorting File: F <ia|bc> nbuckets = 1
4793
One-electron energy = -123.02843550799093
4794
Two-electron (AA) energy = 14.44406952275537
4795
Two-electron (BB) energy = 14.44406952275537
4796
Two-electron (AB) energy = 23.40217541750356
4797
Two-electron energy = 37.84624494025892
4869
4798
Frozen-core energy (transqt) = 0.00000000000000
4870
Reference energy = -76.02282501206811
4799
Reference energy = -76.02282501152827
4871
4800
******************************************************************************
4872
tstop called on boromir.chem
4873
Thu Sep 16 15:15:39 2004
4801
tstop called on augustus.chemistry.gatech.edu
4802
Wed Mar 12 18:26:09 2008
4875
user time = 0.06 seconds = 0.00 minutes
4876
system time = 0.03 seconds = 0.00 minutes
4877
total time = 0 seconds = 0.00 minutes
4804
user time = 0.02 seconds = 0.00 minutes
4805
system time = 0.02 seconds = 0.00 minutes
4806
total time = 1 seconds = 0.02 minutes
4878
4807
******************************************************************************
4879
tstart called on boromir.chem
4880
Thu Sep 16 15:15:39 2004
4808
tstart called on augustus.chemistry.gatech.edu
4809
Wed Mar 12 18:26:09 2008
4882
4811
**************************
4898
4827
Convergence = 1.0e-07
4902
4830
AO Basis = NONE
4903
4832
Cache Level = 2
4904
4833
Cache Type = LOW
4905
4834
Print Level = 0
4906
4836
# Amps to Print = 10
4907
4837
Print MP2 Amps? = No
4908
4838
Analyze T2 Amps = No
4839
Print Pair Ener = No
4910
4842
Solving CC Amplitude Equations
4911
4843
------------------------------
4912
4844
Iter Energy RMS T1Diag D1Diag New D1Diag
4913
4845
---- --------------------- --------- ---------- ---------- ----------
4914
0 -0.199619301423697 0.000e+00 0.000000 0.000000 0.000000
4915
1 -0.203976523375148 2.695e-02 0.004431 0.008700 0.008700
4916
2 -0.207828095307694 9.564e-03 0.005064 0.010082 0.010082
4917
3 -0.208328314034692 2.696e-03 0.005572 0.011591 0.011591
4918
4 -0.208332808932295 6.210e-04 0.005623 0.011887 0.011887
4919
5 -0.208346883148665 1.948e-04 0.005659 0.012069 0.012069
4920
6 -0.208343267816669 6.129e-05 0.005671 0.012135 0.012135
4921
7 -0.208342715528025 1.504e-05 0.005675 0.012153 0.012153
4922
8 -0.208342706270520 2.798e-06 0.005675 0.012156 0.012156
4923
9 -0.208342633022140 6.610e-07 0.005675 0.012156 0.012156
4924
10 -0.208342652003222 1.395e-07 0.005675 0.012156 0.012156
4925
11 -0.208342650760771 2.721e-08 0.005675 0.012156 0.012156
4846
0 -0.199619301969845 0.000e+00 0.000000 0.000000 0.000000
4847
1 -0.203976523829982 2.695e-02 0.004431 0.008700 0.008700
4848
2 -0.207828095832689 9.564e-03 0.005064 0.010082 0.010082
4849
3 -0.208328314575465 2.696e-03 0.005572 0.011591 0.011591
4850
4 -0.208332809473174 6.210e-04 0.005623 0.011887 0.011887
4851
5 -0.208346883690167 1.948e-04 0.005659 0.012069 0.012069
4852
6 -0.208343268357829 6.129e-05 0.005671 0.012135 0.012135
4853
7 -0.208342716069172 1.504e-05 0.005675 0.012153 0.012153
4854
8 -0.208342706811659 2.798e-06 0.005675 0.012156 0.012156
4855
9 -0.208342633563275 6.610e-07 0.005675 0.012156 0.012156
4856
10 -0.208342652544357 1.395e-07 0.005675 0.012156 0.012156
4857
11 -0.208342651301906 2.721e-08 0.005675 0.012156 0.012156
4927
4859
Iterations converged.
4930
4862
Largest TIA Amplitudes:
4932
4864
3 11 0.0065688309
4942
4874
Largest TIjAb Amplitudes:
4943
3 3 11 11 -0.0518767678
4944
4 4 14 14 -0.0382144528
4945
4 4 15 15 -0.0286619141
4946
2 2 2 2 -0.0283601160
4947
3 4 11 16 -0.0248287042
4948
4 3 16 11 -0.0248287042
4949
4 4 16 16 -0.0247022479
4950
2 3 2 11 0.0243154154
4951
3 2 11 2 0.0243154154
4952
3 4 11 14 0.0242451382
4875
3 3 11 11 -0.0518767679
4876
4 4 14 14 -0.0382144536
4877
4 4 15 15 -0.0286619142
4878
2 2 2 2 -0.0283601198
4879
3 4 11 16 -0.0248287041
4880
4 3 16 11 -0.0248287041
4881
4 4 16 16 -0.0247022478
4882
2 3 2 11 0.0243154177
4883
3 2 11 2 0.0243154177
4884
3 4 11 14 -0.0242451384
4954
SCF energy (chkpt) = -76.022825012068139
4955
Reference energy (file100) = -76.022825012068111
4956
MP2 correlation energy = -0.199619301423697
4957
Total MP2 energy = -76.222444313491806
4958
CCSD correlation energy = -0.208342650760771
4959
Total CCSD energy = -76.231167662828881
4886
SCF energy (chkpt) = -76.022825011528241
4887
Reference energy (file100) = -76.022825011528269
4888
MP2 correlation energy = -0.199619301969845
4889
* MP2 total energy = -76.222444313498116
4890
CCSD correlation energy = -0.208342651301906
4891
* CCSD total energy = -76.231167662830174
4961
4893
******************************************************************************
4962
tstop called on boromir.chem
4963
Thu Sep 16 15:15:40 2004
4894
tstop called on augustus.chemistry.gatech.edu
4895
Wed Mar 12 18:26:09 2008
4965
user time = 0.51 seconds = 0.01 minutes
4966
system time = 0.21 seconds = 0.00 minutes
4967
total time = 1 seconds = 0.02 minutes
4897
user time = 0.19 seconds = 0.00 minutes
4898
system time = 0.09 seconds = 0.00 minutes
4899
total time = 0 seconds = 0.00 minutes
4969
4901
******* OPTKING: --energy_save
4971
Cartesian geometry and possibly gradient in a.u. with masses
4972
8.0 15.99491462 0.0000000000 0.0000000000 -0.1259020802
4973
1.0 1.00782503 0.0000000000 1.4260575678 0.9990786893
4974
1.0 1.00782503 0.0000000000 -1.4260575678 0.9990786893
4903
Cartesian geometry in a.u. with masses
4904
8.0 15.99491462 0.0000000000 0.0000000000 -0.1259020805
4905
1.0 1.00782503 0.0000000000 1.4260575859 0.9990786916
4906
1.0 1.00782503 0.0000000000 -1.4260575859 0.9990786916
4976
4908
Simple Internal Coordinates and Values
4978
4910
(1 1 2) (0.96118488)
4979
4911
(2 1 3) (0.96118488)
4981
(3 2 1 3) (103.46196842)
4913
(3 2 1 3) (103.46196900)
4983
4915
Energy written: -76.2311676628
4984
4916
Deleting CC binary files
4998
1 0.0000000 -0.0000000 -0.1250387
4930
1 0.0000000 0.0000000 -0.1250387
4999
4931
2 0.0000000 1.4308964 0.9922275
5000
4932
3 0.0000000 -1.4308964 0.9922275
5002
4934
******** OPTKING execution completed ********
5004
4936
******************************************************************************
5005
tstart called on boromir.chem
5006
Thu Sep 16 15:15:40 2004
4937
tstart called on augustus.chemistry.gatech.edu
4938
Wed Mar 12 18:26:10 2008
5009
4941
-Geometry before Center-of-Mass shift (a.u.):
5011
4943
------------ ----------------- ----------------- -----------------
5012
OXYGEN 0.000000000000 -0.000000000000 -0.125038700950
5013
HYDROGEN 0.000000000000 1.430896395324 0.992227461342
5014
HYDROGEN 0.000000000000 -1.430896395324 0.992227461342
4944
OXYGEN 0.000000000000 0.000000000000 -0.125038701243
4945
HYDROGEN 0.000000000000 1.430896413435 0.992227463535
4946
HYDROGEN 0.000000000000 -1.430896413435 0.992227463535
5017
4949
-Rotational constants (cm-1) :
5079
5011
-Unique atoms in the canonical coordinate system (a.u.):
5081
5013
------------ ----------------- ----------------- -----------------
5082
OXYGEN 0.000000000000 -0.000000000000 -0.125038700950
5083
HYDROGEN 0.000000000000 1.430896395324 0.992227461342
5014
OXYGEN 0.000000000000 0.000000000000 -0.125038701243
5015
HYDROGEN 0.000000000000 1.430896413435 0.992227463535
5086
5018
-Geometry in the canonical coordinate system (a.u.):
5088
5020
------------ ----------------- ----------------- -----------------
5089
OXYGEN 0.000000000000 -0.000000000000 -0.125038700950
5090
HYDROGEN 0.000000000000 1.430896395324 0.992227461342
5091
HYDROGEN 0.000000000000 -1.430896395324 0.992227461342
5021
OXYGEN 0.000000000000 0.000000000000 -0.125038701243
5022
HYDROGEN 0.000000000000 1.430896413435 0.992227463535
5023
HYDROGEN 0.000000000000 -1.430896413435 0.992227463535
5094
5026
-Geometry in the canonical coordinate system (Angstrom):
5096
5028
------------ ----------------- ----------------- -----------------
5097
OXYGEN 0.000000000000 -0.000000000000 -0.066167635787
5098
HYDROGEN 0.000000000000 0.757197818081 0.525064198375
5099
HYDROGEN 0.000000000000 -0.757197818081 0.525064198375
5029
OXYGEN 0.000000000000 0.000000000000 -0.066167635942
5030
HYDROGEN 0.000000000000 0.757197827666 0.525064199536
5031
HYDROGEN 0.000000000000 -0.757197827666 0.525064199536
5102
5034
-Geometry in the reference coordinate system (a.u.):
5104
5036
------------ ----------------- ----------------- -----------------
5105
OXYGEN 0.000000000000 -0.000000000000 -0.125038700950
5106
HYDROGEN 0.000000000000 1.430896395324 0.992227461342
5107
HYDROGEN 0.000000000000 -1.430896395324 0.992227461342
5037
OXYGEN 0.000000000000 0.000000000000 -0.125038701243
5038
HYDROGEN 0.000000000000 1.430896413435 0.992227463535
5039
HYDROGEN 0.000000000000 -1.430896413435 0.992227463535
5110
5042
--------------------------------------------------------------------------
5112
Nuclear Repulsion Energy (a.u.) = 9.162820990161
5044
Nuclear Repulsion Energy (a.u.) = 9.162820909009
5114
5046
-The Interatomic Distances in angstroms:
5119
5051
2 0.9606787 0.0000000
5120
3 0.9606787 1.5143956 0.0000000
5052
3 0.9606787 1.5143957 0.0000000
5122
5054
Note: To print *all* bond angles, out-of-plane
5123
5055
angles, and torsion angles set print = 3
5126
5058
******************************************************************************
5127
tstop called on boromir.chem
5128
Thu Sep 16 15:15:40 2004
5059
tstop called on augustus.chemistry.gatech.edu
5060
Wed Mar 12 18:26:10 2008
5130
user time = 0.08 seconds = 0.00 minutes
5131
system time = 0.00 seconds = 0.00 minutes
5062
user time = 0.03 seconds = 0.00 minutes
5063
system time = 0.01 seconds = 0.00 minutes
5132
5064
total time = 0 seconds = 0.00 minutes
5133
5065
******************************************************************************
5134
tstart called on boromir.chem
5135
Thu Sep 16 15:15:40 2004
5066
tstart called on augustus.chemistry.gatech.edu
5067
Wed Mar 12 18:26:10 2008
5137
5069
--------------------------------------------
5138
5070
CINTS: An integrals program written in C
5219
5153
wrote 6516 integrals to file92
5221
5155
iter total energy delta E delta P diiser
5222
1 -76.0229063523 8.518573e+01 0.000000e+00 0.000000e+00
5223
2 -76.0229100387 3.686413e-06 3.522318e-05 8.018404e-04
5224
3 -76.0229102811 2.424093e-07 9.321638e-06 2.414111e-04
5225
4 -76.0229103089 2.775202e-08 2.510820e-06 7.450514e-05
5226
5 -76.0229103125 3.636842e-09 1.270697e-06 2.551567e-05
5227
6 -76.0229103127 1.674607e-10 3.553354e-07 4.748451e-06
5228
7 -76.0229103127 3.069545e-12 4.240557e-08 4.999515e-07
5229
8 -76.0229103127 1.989520e-13 7.110903e-09 1.338337e-07
5230
9 -76.0229103127 0.000000e+00 1.311057e-09 2.407756e-08
5231
10 -76.0229103127 1.421085e-14 2.486997e-10 4.085635e-09
5232
11 -76.0229103127 1.421085e-14 3.534045e-11 1.491095e-09
5156
1 -76.0229063517 8.518573e+01 0.000000e+00 0.000000e+00
5157
2 -76.0229100382 3.686413e-06 4.444104e-05 8.018403e-04
5158
3 -76.0229102806 2.424092e-07 1.110739e-05 2.414110e-04
5159
4 -76.0229103083 2.775199e-08 3.032406e-06 7.450514e-05
5160
5 -76.0229103120 3.636899e-09 1.544282e-06 2.551567e-05
5161
6 -76.0229103121 1.674181e-10 4.391854e-07 4.748451e-06
5162
7 -76.0229103121 3.083755e-12 5.101981e-08 4.999515e-07
5163
8 -76.0229103121 1.847411e-13 8.467158e-09 1.338337e-07
5164
9 -76.0229103121 1.421085e-14 1.598137e-09 2.407756e-08
5165
10 -76.0229103121 1.421085e-14 3.079460e-10 4.085635e-09
5166
11 -76.0229103121 -2.842171e-14 3.712690e-11 1.491096e-09
5234
5168
Correcting phases of orbitals.
5250
5184
7B2 3.923186 12A1 4.104290
5253
SCF total energy = -76.022910312672
5254
kinetic energy = 75.797747727992
5255
nuc. attr. energy = -198.834479128870
5256
elec. rep. energy = 47.013821088206
5257
potential energy = -151.820658040664
5258
virial theorem = 1.997038227243
5187
* SCF total energy = -76.022910312121
5188
kinetic energy = 75.797747694660
5189
nuc. attr. energy = -198.834478953225
5190
elec. rep. energy = 47.013820946444
5191
potential energy = -151.820658006781
5192
virial theorem = 1.997038226812
5259
5193
wavefunction norm = 1.000000000000
5260
5194
******************************************************************************
5261
tstop called on boromir.chem
5262
Thu Sep 16 15:15:40 2004
5195
tstop called on augustus.chemistry.gatech.edu
5196
Wed Mar 12 18:26:10 2008
5264
user time = 0.02 seconds = 0.00 minutes
5265
system time = 0.01 seconds = 0.00 minutes
5198
user time = 0.01 seconds = 0.00 minutes
5199
system time = 0.00 seconds = 0.00 minutes
5266
5200
total time = 0 seconds = 0.00 minutes
5267
5201
******************************************************************************
5268
tstart called on boromir.chem
5269
Thu Sep 16 15:15:40 2004
5202
tstart called on augustus.chemistry.gatech.edu
5203
Wed Mar 12 18:26:10 2008
5272
5206
**************************************************
5273
* TRANSQT: Program to transform integrals from *
5207
* TRANSQT2: Program to transform integrals from *
5274
5208
* the SO basis to the MO basis. *
5276
5210
* Daniel, David, & Justin *
5278
5211
**************************************************
5281
5215
-----------------
5283
Reference orbitals = RHF
5287
Delete Restricted Docc = No
5289
Memory (Mbytes) = 256.0
5291
First Tmp File = 150
5293
Source TEI File = 33
5302
Frozen Core OEI file = 35
5303
Sorted TEI file = 72
5304
Delete TEI source file = Yes
5305
Add TPDM Ref Part = No
5306
Do Bare OEI tranform = Yes
5307
Do FZC OEI tranform = Yes
5312
Print Sorted TE Ints = No
5313
Print Sorted OE Ints = No
5315
Check C Orthonormality = No
5318
Semicanonical orbitals = No
5321
Chkpt File Parameters:
5323
Number of irreps = 4
5327
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
5328
----- ----- ----- ------ ------ ------ ------ ------
5334
Nuclear Repulsion Energy = 9.1628209902
5335
Total SCF Energy = -76.0229103127
5337
Reading one-electron integrals...done.
5339
Pre-sorting two-electron ints...
5342
Frozen core energy = 0.000000000000000
5343
Transforming two-electron ints...
5345
Sorting half-transformed integrals...
5346
Finished half-transform...
5347
Working on second half...
5349
Transformation finished.
5350
Two-electron integrals written to file72.
5352
Transforming one-electron integrals...
5353
One-electron integrals written to file 35.
5354
Frozen-core operator written to file 35.
5355
******************************************************************************
5356
tstop called on boromir.chem
5357
Thu Sep 16 15:15:42 2004
5359
user time = 0.23 seconds = 0.00 minutes
5360
system time = 1.43 seconds = 0.02 minutes
5361
total time = 2 seconds = 0.03 minutes
5362
******************************************************************************
5363
tstart called on boromir.chem
5364
Thu Sep 16 15:15:42 2004
5216
Wave function = CCSD
5222
Delete TEI File = Yes
5223
Memory (Mbytes) = 256.0
5227
--------------------
5228
Number of irreps = 4
5231
Number of active MOs = 25
5233
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
5234
----- ----- ------ ------ ------ ------ ------
5240
Nuclear Rep. energy (chkpt) = 9.16282090900876
5241
SCF energy (chkpt) = -76.02291031212148
5243
Presorting SO-basis two-electron integrals.
5244
Sorting File: SO Ints (pq,rs) nbuckets = 1
5245
Frozen-core energy = 0.000000000000000
5246
Starting first half-transformation.
5247
Sorting half-transformed integrals.
5248
Starting second half-transformation.
5249
Two-electron integral transformation complete.
5250
******************************************************************************
5251
tstop called on augustus.chemistry.gatech.edu
5252
Wed Mar 12 18:26:10 2008
5254
user time = 0.02 seconds = 0.00 minutes
5255
system time = 0.01 seconds = 0.00 minutes
5256
total time = 0 seconds = 0.00 minutes
5257
******************************************************************************
5258
tstart called on augustus.chemistry.gatech.edu
5259
Wed Mar 12 18:26:10 2008
5367
5262
**************************
5400
Nuclear Rep. energy (chkpt) = 9.16282099016111
5401
SCF energy (chkpt) = -76.02291031267204
5403
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
5404
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
5405
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
5407
One-electron energy = -123.03673140087831
5408
Two-electron (AA) energy = 14.44613386884961
5409
Two-electron (BB) energy = 14.44613386884961
5410
Two-electron (AB) energy = 23.40486622919559
5411
Two-electron energy = 37.85100009804520
5295
Nuclear Rep. energy (chkpt) = 9.16282090900876
5296
SCF energy (chkpt) = -76.02291031212148
5298
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
5299
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
5300
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
5301
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
5302
Total: 0.043 (MW) / 0.341 (MB)
5304
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
5305
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
5306
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
5307
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
5308
Total: 0.011 (MW) / 0.086 (MB)
5310
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
5311
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
5312
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
5313
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
5314
Total: 0.003 (MW) / 0.022 (MB)
5317
Sorting File: A <ij|kl> nbuckets = 1
5318
Sorting File: B(+) <ab|cd> nbuckets = 1
5319
Sorting File: C <ia|jb> nbuckets = 1
5320
Sorting File: D <ij|ab> nbuckets = 1
5321
Sorting File: E <ai|jk> nbuckets = 1
5322
Sorting File: F <ia|bc> nbuckets = 1
5323
One-electron energy = -123.03673125856494
5324
Two-electron (AA) energy = 14.44613384305268
5325
Two-electron (BB) energy = 14.44613384305268
5326
Two-electron (AB) energy = 23.40486619438204
5327
Two-electron energy = 37.85100003743472
5412
5328
Frozen-core energy (transqt) = 0.00000000000000
5413
Reference energy = -76.02291031267200
5329
Reference energy = -76.02291031212147
5414
5330
******************************************************************************
5415
tstop called on boromir.chem
5416
Thu Sep 16 15:15:42 2004
5331
tstop called on augustus.chemistry.gatech.edu
5332
Wed Mar 12 18:26:11 2008
5418
user time = 0.08 seconds = 0.00 minutes
5419
system time = 0.01 seconds = 0.00 minutes
5420
total time = 0 seconds = 0.00 minutes
5334
user time = 0.02 seconds = 0.00 minutes
5335
system time = 0.02 seconds = 0.00 minutes
5336
total time = 1 seconds = 0.02 minutes
5421
5337
******************************************************************************
5422
tstart called on boromir.chem
5423
Thu Sep 16 15:15:42 2004
5338
tstart called on augustus.chemistry.gatech.edu
5339
Wed Mar 12 18:26:11 2008
5425
5341
**************************
5441
5357
Convergence = 1.0e-07
5445
5360
AO Basis = NONE
5446
5362
Cache Level = 2
5447
5363
Cache Type = LOW
5448
5364
Print Level = 0
5449
5366
# Amps to Print = 10
5450
5367
Print MP2 Amps? = No
5451
5368
Analyze T2 Amps = No
5369
Print Pair Ener = No
5453
5372
Solving CC Amplitude Equations
5454
5373
------------------------------
5455
5374
Iter Energy RMS T1Diag D1Diag New D1Diag
5456
5375
---- --------------------- --------- ---------- ---------- ----------
5457
0 -0.199537706652404 0.000e+00 0.000000 0.000000 0.000000
5458
1 -0.203911215669029 2.691e-02 0.004419 0.008675 0.008675
5459
2 -0.207756433562713 9.544e-03 0.005052 0.010068 0.010068
5460
3 -0.208253480734914 2.685e-03 0.005558 0.011575 0.011575
5461
4 -0.208258128273013 6.202e-04 0.005610 0.011874 0.011874
5462
5 -0.208272113047890 1.952e-04 0.005646 0.012057 0.012057
5463
6 -0.208268475124849 6.148e-05 0.005658 0.012124 0.012124
5464
7 -0.208267919832610 1.506e-05 0.005662 0.012142 0.012142
5465
8 -0.208267911103099 2.795e-06 0.005662 0.012144 0.012144
5466
9 -0.208267837941952 6.583e-07 0.005662 0.012145 0.012145
5467
10 -0.208267856848029 1.388e-07 0.005662 0.012145 0.012145
5468
11 -0.208267855603488 2.714e-08 0.005662 0.012145 0.012145
5376
0 -0.199537707198570 0.000e+00 0.000000 0.000000 0.000000
5377
1 -0.203911216123971 2.691e-02 0.004419 0.008675 0.008675
5378
2 -0.207756434087628 9.544e-03 0.005052 0.010068 0.010068
5379
3 -0.208253481275503 2.685e-03 0.005558 0.011575 0.011575
5380
4 -0.208258128813706 6.202e-04 0.005610 0.011874 0.011874
5381
5 -0.208272113589203 1.952e-04 0.005646 0.012057 0.012057
5382
6 -0.208268475665816 6.148e-05 0.005658 0.012124 0.012124
5383
7 -0.208267920373565 1.506e-05 0.005662 0.012142 0.012142
5384
8 -0.208267911644045 2.795e-06 0.005662 0.012144 0.012144
5385
9 -0.208267838482893 6.583e-07 0.005662 0.012145 0.012145
5386
10 -0.208267857388972 1.388e-07 0.005662 0.012145 0.012145
5387
11 -0.208267856144431 2.714e-08 0.005662 0.012145 0.012145
5470
5389
Iterations converged.
5473
5392
Largest TIA Amplitudes:
5485
5404
Largest TIjAb Amplitudes:
5486
3 3 11 11 -0.0518799216
5487
4 4 14 14 -0.0379961141
5488
2 2 2 2 -0.0293867998
5489
4 4 15 15 -0.0286589284
5490
2 3 2 11 0.0249288946
5491
3 2 11 2 0.0249288946
5405
3 3 11 11 -0.0518799217
5406
4 4 14 14 -0.0379961150
5407
2 2 2 2 -0.0293868034
5408
4 4 15 15 -0.0286589285
5409
2 3 2 11 0.0249288968
5410
3 2 11 2 0.0249288968
5492
5411
3 4 11 16 -0.0247914141
5493
5412
4 3 16 11 -0.0247914141
5494
4 4 16 16 -0.0246497222
5495
3 4 11 14 0.0242157481
5413
4 4 16 16 -0.0246497220
5414
3 4 11 14 -0.0242157483
5497
SCF energy (chkpt) = -76.022910312672039
5498
Reference energy (file100) = -76.022910312671996
5499
MP2 correlation energy = -0.199537706652404
5500
Total MP2 energy = -76.222448019324403
5501
CCSD correlation energy = -0.208267855603488
5502
Total CCSD energy = -76.231178168275477
5416
SCF energy (chkpt) = -76.022910312121482
5417
Reference energy (file100) = -76.022910312121468
5418
MP2 correlation energy = -0.199537707198570
5419
* MP2 total energy = -76.222448019320041
5420
CCSD correlation energy = -0.208267856144431
5421
* CCSD total energy = -76.231178168265899
5504
5423
******************************************************************************
5505
tstop called on boromir.chem
5506
Thu Sep 16 15:15:43 2004
5424
tstop called on augustus.chemistry.gatech.edu
5425
Wed Mar 12 18:26:11 2008
5508
user time = 0.39 seconds = 0.01 minutes
5509
system time = 0.33 seconds = 0.01 minutes
5510
total time = 1 seconds = 0.02 minutes
5427
user time = 0.18 seconds = 0.00 minutes
5428
system time = 0.10 seconds = 0.00 minutes
5429
total time = 0 seconds = 0.00 minutes
5512
5431
******* OPTKING: --energy_save
5514
Cartesian geometry and possibly gradient in a.u. with masses
5515
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1250387010
5516
1.0 1.00782503 0.0000000000 1.4308963953 0.9922274613
5517
1.0 1.00782503 0.0000000000 -1.4308963953 0.9922274613
5433
Cartesian geometry in a.u. with masses
5434
8.0 15.99491462 0.0000000000 0.0000000000 -0.1250387012
5435
1.0 1.00782503 0.0000000000 1.4308964134 0.9922274635
5436
1.0 1.00782503 0.0000000000 -1.4308964134 0.9922274635
5519
5438
Simple Internal Coordinates and Values
5521
(1 1 2) (0.96067873)
5522
(2 1 3) (0.96067873)
5440
(1 1 2) (0.96067874)
5441
(2 1 3) (0.96067874)
5524
(3 2 1 3) (104.03345649)
5443
(3 2 1 3) (104.03345707)
5526
5445
Energy written: -76.2311781683
5527
5446
Deleting CC binary files
5568
5487
------------------------------------------------------
5570
5489
Cartesian geometry and possibly gradient in a.u. with masses
5571
8.0 15.99491462 0.0000000000 0.0000000000 -0.1254706757
5572
1.0 1.00782503 0.0000000000 1.4284821589 0.9956553377
5573
1.0 1.00782503 0.0000000000 -1.4284821589 0.9956553377
5574
-0.0000000000 0.0000000000 -0.0013701807
5575
-0.0000000000 0.0000067136 0.0006850903
5576
-0.0000000000 -0.0000067136 0.0006850903
5577
Searching for geometrical constraints...
5490
8.0 15.99491462 0.0000000000 0.0000000000 -0.1254706760
5491
1.0 1.00782503 0.0000000000 1.4284821770 0.9956553399
5492
1.0 1.00782503 0.0000000000 -1.4284821770 0.9956553399
5493
-0.0000000000 -0.0000000000 -0.0013701875
5494
-0.0000000000 0.0000067202 0.0006850937
5495
-0.0000000000 -0.0000067202 0.0006850937
5497
Searching for geometrical constraints...none found.
5578
5499
Simple Internal Coordinates and Values
5580
(1 1 2) (0.96093180)
5581
(2 1 3) (0.96093180)
5501
(1 1 2) (0.96093181)
5502
(2 1 3) (0.96093181)
5583
(3 2 1 3) (103.74771246)
5504
(3 2 1 3) (103.74771304)
5585
5506
** Taking normal optimization step. **
5606
5527
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
5607
5528
Value Force Displacement New Value
5608
1 -1.48508992 0.00467385 0.00036934 -1.48472058
5609
2 1.70881961 0.00458011 0.00675669 1.71557630
5610
MAX force: 0.0046738480 RMS force: 0.0046272142
5529
1 -1.48508993 0.00467393 0.00036935 -1.48472058
5530
2 1.70881962 0.00458010 0.00675668 1.71557630
5531
MAX force: 0.0046739333 RMS force: 0.0046272549
5612
5533
Back-transformation to cartesian coordinates...
5613
5534
Iter RMS Delta(dx) RMS Delta(dq)
5614
2 0.001416598529 0.000006172340
5615
3 0.000002697825 0.000000000017
5535
2 0.001416596359 0.000006172338
5536
3 0.000002697820 0.000000000017
5616
5537
4 0.000000000005 0.000000000000
5617
5538
Convergence to displaced geometry took 4 iterations.
5619
5540
New Cartesian Geometry in a.u.
5620
8.0 0.0000000000 0.0000000000 -0.1248550476
5621
1.0 0.0000000000 1.4313391357 0.9907701051
5622
1.0 0.0000000000 -1.4313391357 0.9907701051
5541
8.0 0.0000000000 0.0000000000 -0.1248550479
5542
1.0 0.0000000000 1.4313391366 0.9907701074
5543
1.0 0.0000000000 -1.4313391366 0.9907701074
5624
5545
Geometry written to chkpt
5626
5547
******** OPTKING execution completed ********
5628
5549
******************************************************************************
5629
tstart called on boromir.chem
5630
Thu Sep 16 15:15:43 2004
5550
tstart called on augustus.chemistry.gatech.edu
5551
Wed Mar 12 18:26:12 2008
5632
5553
--------------------------------------------
5633
5554
CINTS: An integrals program written in C
5656
5577
Wrote 13617 two-electron integrals to IWL file 33
5658
5579
******************************************************************************
5659
tstop called on boromir.chem
5660
Thu Sep 16 15:15:43 2004
5580
tstop called on augustus.chemistry.gatech.edu
5581
Wed Mar 12 18:26:12 2008
5662
user time = 0.03 seconds = 0.00 minutes
5663
system time = 0.02 seconds = 0.00 minutes
5583
user time = 0.02 seconds = 0.00 minutes
5584
system time = 0.00 seconds = 0.00 minutes
5664
5585
total time = 0 seconds = 0.00 minutes
5665
5586
******************************************************************************
5666
tstart called on boromir.chem
5667
Thu Sep 16 15:15:43 2004
5587
tstart called on augustus.chemistry.gatech.edu
5588
Wed Mar 12 18:26:12 2008
5670
5591
------------------------------------------
5714
5637
wrote 6516 integrals to file92
5716
5639
iter total energy delta E delta P diiser
5717
1 -76.0229395565 8.518886e+01 0.000000e+00 0.000000e+00
5718
2 -76.0229414304 1.873881e-06 2.510471e-05 5.517026e-04
5719
3 -76.0229415681 1.377339e-07 7.029303e-06 1.855297e-04
5720
4 -76.0229415896 2.148840e-08 2.199717e-06 6.365098e-05
5721
5 -76.0229415918 2.225164e-09 1.039985e-06 1.874365e-05
5722
6 -76.0229415919 8.779466e-11 2.731198e-07 3.334387e-06
5723
7 -76.0229415919 9.379164e-13 1.972887e-08 3.380861e-07
5724
8 -76.0229415919 -1.421085e-14 2.760650e-09 5.637257e-08
5725
9 -76.0229415919 2.842171e-14 5.251581e-10 9.046558e-09
5726
10 -76.0229415919 -1.421085e-14 9.191098e-11 1.361361e-09
5640
1 -76.0229395564 8.518886e+01 0.000000e+00 0.000000e+00
5641
2 -76.0229414303 1.873882e-06 3.175585e-05 5.517020e-04
5642
3 -76.0229415680 1.377345e-07 8.204569e-06 1.855301e-04
5643
4 -76.0229415895 2.148862e-08 2.670101e-06 6.365127e-05
5644
5 -76.0229415917 2.225207e-09 1.273206e-06 1.874368e-05
5645
6 -76.0229415918 8.775203e-11 3.362447e-07 3.334389e-06
5646
7 -76.0229415918 9.663381e-13 2.307552e-08 3.380864e-07
5647
8 -76.0229415918 -1.421085e-14 3.397906e-09 5.637162e-08
5648
9 -76.0229415918 5.684342e-14 6.487729e-10 9.046517e-09
5649
10 -76.0229415918 -7.105427e-14 1.117410e-10 1.361238e-09
5650
11 -76.0229415918 2.842171e-14 1.230307e-11 1.328066e-10
5728
5652
Correcting phases of orbitals.
5744
5668
7B2 3.923361 12A1 4.104996
5747
SCF total energy = -76.022941591912
5748
kinetic energy = 75.798927654708
5749
nuc. attr. energy = -198.841544743208
5750
elec. rep. energy = 47.019675496588
5751
potential energy = -151.821869246619
5752
virial theorem = 1.997053337683
5671
* SCF total energy = -76.022941591819
5672
kinetic energy = 75.798927649880
5673
nuc. attr. energy = -198.841544717476
5674
elec. rep. energy = 47.019675475778
5675
potential energy = -151.821869241699
5676
virial theorem = 1.997053337621
5753
5677
wavefunction norm = 1.000000000000
5754
5678
******************************************************************************
5755
tstop called on boromir.chem
5756
Thu Sep 16 15:15:43 2004
5679
tstop called on augustus.chemistry.gatech.edu
5680
Wed Mar 12 18:26:12 2008
5758
5682
user time = 0.01 seconds = 0.00 minutes
5759
5683
system time = 0.00 seconds = 0.00 minutes
5760
5684
total time = 0 seconds = 0.00 minutes
5761
5685
******************************************************************************
5762
tstart called on boromir.chem
5763
Thu Sep 16 15:15:43 2004
5686
tstart called on augustus.chemistry.gatech.edu
5687
Wed Mar 12 18:26:12 2008
5766
5690
**************************************************
5767
* TRANSQT: Program to transform integrals from *
5691
* TRANSQT2: Program to transform integrals from *
5768
5692
* the SO basis to the MO basis. *
5770
5694
* Daniel, David, & Justin *
5772
5695
**************************************************
5775
5699
-----------------
5777
Reference orbitals = RHF
5781
Delete Restricted Docc = No
5783
Memory (Mbytes) = 256.0
5785
First Tmp File = 150
5787
Source TEI File = 33
5796
Frozen Core OEI file = 35
5797
Sorted TEI file = 72
5798
Delete TEI source file = Yes
5799
Add TPDM Ref Part = No
5800
Do Bare OEI tranform = Yes
5801
Do FZC OEI tranform = Yes
5806
Print Sorted TE Ints = No
5807
Print Sorted OE Ints = No
5809
Check C Orthonormality = No
5812
Semicanonical orbitals = No
5815
Chkpt File Parameters:
5817
Number of irreps = 4
5821
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
5822
----- ----- ----- ------ ------ ------ ------ ------
5828
Nuclear Repulsion Energy = 9.1659196045
5829
Total SCF Energy = -76.0229415919
5831
Reading one-electron integrals...done.
5833
Pre-sorting two-electron ints...
5836
Frozen core energy = 0.000000000000000
5837
Transforming two-electron ints...
5839
Sorting half-transformed integrals...
5840
Finished half-transform...
5841
Working on second half...
5843
Transformation finished.
5844
Two-electron integrals written to file72.
5846
Transforming one-electron integrals...
5847
One-electron integrals written to file 35.
5848
Frozen-core operator written to file 35.
5849
******************************************************************************
5850
tstop called on boromir.chem
5851
Thu Sep 16 15:15:45 2004
5853
user time = 0.15 seconds = 0.00 minutes
5854
system time = 1.51 seconds = 0.03 minutes
5855
total time = 2 seconds = 0.03 minutes
5856
******************************************************************************
5857
tstart called on boromir.chem
5858
Thu Sep 16 15:15:45 2004
5700
Wave function = CCSD
5706
Delete TEI File = Yes
5707
Memory (Mbytes) = 256.0
5711
--------------------
5712
Number of irreps = 4
5715
Number of active MOs = 25
5717
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
5718
----- ----- ------ ------ ------ ------ ------
5724
Nuclear Rep. energy (chkpt) = 9.16591959283641
5725
SCF energy (chkpt) = -76.02294159181898
5727
Presorting SO-basis two-electron integrals.
5728
Sorting File: SO Ints (pq,rs) nbuckets = 1
5729
Frozen-core energy = 0.000000000000000
5730
Starting first half-transformation.
5731
Sorting half-transformed integrals.
5732
Starting second half-transformation.
5733
Two-electron integral transformation complete.
5734
******************************************************************************
5735
tstop called on augustus.chemistry.gatech.edu
5736
Wed Mar 12 18:26:12 2008
5738
user time = 0.02 seconds = 0.00 minutes
5739
system time = 0.01 seconds = 0.00 minutes
5740
total time = 0 seconds = 0.00 minutes
5741
******************************************************************************
5742
tstart called on augustus.chemistry.gatech.edu
5743
Wed Mar 12 18:26:12 2008
5861
5746
**************************
5894
Nuclear Rep. energy (chkpt) = 9.16591960449954
5895
SCF energy (chkpt) = -76.02294159191167
5897
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
5898
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
5899
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
5901
One-electron energy = -123.04261708849987
5902
Two-electron (AA) energy = 14.44731535677502
5903
Two-electron (BB) energy = 14.44731535677502
5904
Two-electron (AB) energy = 23.40644053531362
5905
Two-electron energy = 37.85375589208865
5779
Nuclear Rep. energy (chkpt) = 9.16591959283641
5780
SCF energy (chkpt) = -76.02294159181898
5782
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
5783
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
5784
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
5785
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
5786
Total: 0.043 (MW) / 0.341 (MB)
5788
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
5789
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
5790
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
5791
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
5792
Total: 0.011 (MW) / 0.086 (MB)
5794
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
5795
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
5796
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
5797
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
5798
Total: 0.003 (MW) / 0.022 (MB)
5801
Sorting File: A <ij|kl> nbuckets = 1
5802
Sorting File: B(+) <ab|cd> nbuckets = 1
5803
Sorting File: C <ia|jb> nbuckets = 1
5804
Sorting File: D <ij|ab> nbuckets = 1
5805
Sorting File: E <ai|jk> nbuckets = 1
5806
Sorting File: F <ia|bc> nbuckets = 1
5807
One-electron energy = -123.04261706759651
5808
Two-electron (AA) energy = 14.44731535287359
5809
Two-electron (BB) energy = 14.44731535287359
5810
Two-electron (AB) energy = 23.40644053006751
5811
Two-electron energy = 37.85375588294109
5906
5812
Frozen-core energy (transqt) = 0.00000000000000
5907
Reference energy = -76.02294159191169
5813
Reference energy = -76.02294159181899
5908
5814
******************************************************************************
5909
tstop called on boromir.chem
5910
Thu Sep 16 15:15:45 2004
5815
tstop called on augustus.chemistry.gatech.edu
5816
Wed Mar 12 18:26:13 2008
5912
user time = 0.03 seconds = 0.00 minutes
5913
system time = 0.06 seconds = 0.00 minutes
5914
total time = 0 seconds = 0.00 minutes
5818
user time = 0.02 seconds = 0.00 minutes
5819
system time = 0.02 seconds = 0.00 minutes
5820
total time = 1 seconds = 0.02 minutes
5915
5821
******************************************************************************
5916
tstart called on boromir.chem
5917
Thu Sep 16 15:15:45 2004
5822
tstart called on augustus.chemistry.gatech.edu
5823
Wed Mar 12 18:26:13 2008
5919
5825
**************************
5935
5841
Convergence = 1.0e-07
5939
5844
AO Basis = NONE
5940
5846
Cache Level = 2
5941
5847
Cache Type = LOW
5942
5848
Print Level = 0
5943
5850
# Amps to Print = 10
5944
5851
Print MP2 Amps? = No
5945
5852
Analyze T2 Amps = No
5853
Print Pair Ener = No
5947
5856
Solving CC Amplitude Equations
5948
5857
------------------------------
5949
5858
Iter Energy RMS T1Diag D1Diag New D1Diag
5950
5859
---- --------------------- --------- ---------- ---------- ----------
5951
0 -0.199505210174443 0.000e+00 0.000000 0.000000 0.000000
5952
1 -0.203884660661098 2.689e-02 0.004415 0.008665 0.008665
5953
2 -0.207726528711751 9.534e-03 0.005048 0.010059 0.010059
5954
3 -0.208222478150445 2.681e-03 0.005553 0.011563 0.011563
5955
4 -0.208227153118278 6.193e-04 0.005604 0.011861 0.011861
5956
5 -0.208241101522593 1.949e-04 0.005640 0.012044 0.012044
5957
6 -0.208237469299316 6.141e-05 0.005652 0.012111 0.012111
5958
7 -0.208236913812153 1.504e-05 0.005656 0.012129 0.012129
5959
8 -0.208236905455122 2.790e-06 0.005656 0.012131 0.012131
5960
9 -0.208236832421485 6.565e-07 0.005656 0.012132 0.012132
5961
10 -0.208236851278169 1.384e-07 0.005656 0.012132 0.012132
5962
11 -0.208236850037987 2.706e-08 0.005656 0.012132 0.012132
5860
0 -0.199505210260593 0.000e+00 0.000000 0.000000 0.000000
5861
1 -0.203884660736620 2.689e-02 0.004415 0.008665 0.008665
5862
2 -0.207726528801119 9.534e-03 0.005048 0.010059 0.010059
5863
3 -0.208222478244571 2.681e-03 0.005553 0.011563 0.011563
5864
4 -0.208227153211845 6.193e-04 0.005604 0.011861 0.011861
5865
5 -0.208241101616265 1.949e-04 0.005640 0.012044 0.012044
5866
6 -0.208237469392779 6.141e-05 0.005652 0.012111 0.012111
5867
7 -0.208236913905597 1.504e-05 0.005656 0.012129 0.012129
5868
8 -0.208236905548563 2.790e-06 0.005656 0.012131 0.012131
5869
9 -0.208236832514926 6.565e-07 0.005656 0.012132 0.012132
5870
10 -0.208236851371610 1.384e-07 0.005656 0.012132 0.012132
5871
11 -0.208236850131427 2.706e-08 0.005656 0.012132 0.012132
5964
5873
Iterations converged.
5967
5876
Largest TIA Amplitudes:
5973
5882
1 2 -0.0042994720
5974
5883
2 5 -0.0039396084
5976
5885
1 7 0.0023786158
5977
5886
2 1 -0.0022536300
5979
5888
Largest TIjAb Amplitudes:
5980
3 3 11 11 -0.0518796268
5981
4 4 14 14 -0.0379273073
5982
2 2 2 2 -0.0294878032
5889
3 3 11 11 -0.0518796269
5890
4 4 14 14 -0.0379273074
5891
2 2 2 2 -0.0294878033
5983
5892
4 4 15 15 -0.0286550245
5984
2 3 2 11 -0.0249879019
5985
3 2 11 2 -0.0249879019
5893
2 3 2 11 -0.0249879020
5894
3 2 11 2 -0.0249879020
5986
5895
3 4 11 16 -0.0247858324
5987
5896
4 3 16 11 -0.0247858324
5988
5897
4 4 16 16 -0.0246445394
5989
5898
3 4 11 14 0.0242048108
5991
SCF energy (chkpt) = -76.022941591911675
5992
Reference energy (file100) = -76.022941591911689
5993
MP2 correlation energy = -0.199505210174443
5994
Total MP2 energy = -76.222446802086125
5995
CCSD correlation energy = -0.208236850037987
5996
Total CCSD energy = -76.231178441949680
5900
SCF energy (chkpt) = -76.022941591818977
5901
Reference energy (file100) = -76.022941591818991
5902
MP2 correlation energy = -0.199505210260593
5903
* MP2 total energy = -76.222446802079588
5904
CCSD correlation energy = -0.208236850131427
5905
* CCSD total energy = -76.231178441950419
5998
5907
******************************************************************************
5999
tstop called on boromir.chem
6000
Thu Sep 16 15:15:46 2004
5908
tstop called on augustus.chemistry.gatech.edu
5909
Wed Mar 12 18:26:13 2008
6002
user time = 0.38 seconds = 0.01 minutes
6003
system time = 0.33 seconds = 0.01 minutes
6004
total time = 1 seconds = 0.02 minutes
5911
user time = 0.19 seconds = 0.00 minutes
5912
system time = 0.10 seconds = 0.00 minutes
5913
total time = 0 seconds = 0.00 minutes
6006
5915
******* OPTKING: --disp_irrep --irrep 1
6008
Cartesian geometry and possibly gradient in a.u. with masses
6009
8.0 15.99491462 0.0000000000 0.0000000000 -0.1248550476
6010
1.0 1.00782503 0.0000000000 1.4313391357 0.9907701051
6011
1.0 1.00782503 0.0000000000 -1.4313391357 0.9907701051
5917
Cartesian geometry in a.u. with masses
5918
8.0 15.99491462 0.0000000000 0.0000000000 -0.1248550479
5919
1.0 1.00782503 0.0000000000 1.4313391366 0.9907701074
5920
1.0 1.00782503 0.0000000000 -1.4313391366 0.9907701074
6013
5922
Simple Internal Coordinates and Values
6015
5924
(1 1 2) (0.96032932)
6016
5925
(2 1 3) (0.96032932)
6018
(3 2 1 3) (104.13233432)
5927
(3 2 1 3) (104.13233423)
6020
5929
Symmetry Adapted Internal Coordinates = (
6057
5966
Displaced geometry 2 in a.u.
6059
8.0 0.0000000000 -0.0000000000 -0.1244251207
6060
1.0 0.0000000000 1.4258841252 0.9873584793
6061
1.0 0.0000000000 -1.4258841252 0.9873584793
5968
8.0 0.0000000000 0.0000000000 -0.1244251210
5969
1.0 0.0000000000 1.4258841262 0.9873584816
5970
1.0 0.0000000000 -1.4258841262 0.9873584816
6063
5972
Back-transformation to cartesian coordinates...
6064
5973
Iter RMS Delta(dx) RMS Delta(dq)
6065
2 0.001047914373 0.000002554240
5974
2 0.001047914374 0.000002554240
6066
5975
3 0.000001409939 0.000000000002
6067
5976
4 0.000000000001 0.000000000000
6068
5977
Convergence to displaced geometry took 4 iterations.
6070
5979
Displaced geometry 3 in a.u.
6072
8.0 0.0000000000 -0.0000000000 -0.1252871101
6073
1.0 0.0000000000 1.4289292446 0.9941986780
6074
1.0 0.0000000000 -1.4289292446 0.9941986780
5981
8.0 0.0000000000 0.0000000000 -0.1252871104
5982
1.0 0.0000000000 1.4289292455 0.9941986803
5983
1.0 0.0000000000 -1.4289292455 0.9941986803
6076
5985
Back-transformation to cartesian coordinates...
6077
5986
Iter RMS Delta(dx) RMS Delta(dq)
6078
2 0.001047914373 0.000002552038
5987
2 0.001047914374 0.000002552038
6079
5988
3 0.000001409903 0.000000000002
6080
5989
4 0.000000000001 0.000000000000
6081
5990
Convergence to displaced geometry took 4 iterations.
6083
5992
Displaced geometry 4 in a.u.
6085
8.0 0.0000000000 -0.0000000000 -0.1244224192
6086
1.0 0.0000000000 1.4337386606 0.9873370422
6087
1.0 0.0000000000 -1.4337386606 0.9873370422
5994
8.0 0.0000000000 0.0000000000 -0.1244224195
5995
1.0 0.0000000000 1.4337386615 0.9873370445
5996
1.0 0.0000000000 -1.4337386615 0.9873370445
6088
5997
Produced a total of 4 displacements.
6090
5999
******** OPTKING execution completed ********
6102
1 0.0000000 -0.0000000 -0.1252848
6011
1 0.0000000 0.0000000 -0.1252848
6103
6012
2 0.0000000 1.4367956 0.9941800
6104
6013
3 0.0000000 -1.4367956 0.9941800
6106
6015
******** OPTKING execution completed ********
6108
6017
******************************************************************************
6109
tstart called on boromir.chem
6110
Thu Sep 16 15:15:46 2004
6018
tstart called on augustus.chemistry.gatech.edu
6019
Wed Mar 12 18:26:14 2008
6113
6022
-Geometry before Center-of-Mass shift (a.u.):
6115
6024
------------ ----------------- ----------------- -----------------
6116
OXYGEN 0.000000000000 -0.000000000000 -0.125284759919
6117
HYDROGEN 0.000000000000 1.436795566554 0.994180028538
6118
HYDROGEN 0.000000000000 -1.436795566554 0.994180028538
6025
OXYGEN 0.000000000000 0.000000000000 -0.125284760227
6026
HYDROGEN 0.000000000000 1.436795567493 0.994180030853
6027
HYDROGEN 0.000000000000 -1.436795567493 0.994180030853
6121
6030
-Rotational constants (cm-1) :
6183
6092
-Unique atoms in the canonical coordinate system (a.u.):
6185
6094
------------ ----------------- ----------------- -----------------
6186
OXYGEN 0.000000000000 0.000000000000 -0.125284759919
6187
HYDROGEN 0.000000000000 1.436795566554 0.994180028538
6095
OXYGEN 0.000000000000 0.000000000000 -0.125284760227
6096
HYDROGEN 0.000000000000 1.436795567493 0.994180030853
6190
6099
-Geometry in the canonical coordinate system (a.u.):
6192
6101
------------ ----------------- ----------------- -----------------
6193
OXYGEN 0.000000000000 0.000000000000 -0.125284759919
6194
HYDROGEN 0.000000000000 1.436795566554 0.994180028538
6195
HYDROGEN 0.000000000000 -1.436795566554 0.994180028538
6102
OXYGEN 0.000000000000 0.000000000000 -0.125284760227
6103
HYDROGEN 0.000000000000 1.436795567493 0.994180030853
6104
HYDROGEN 0.000000000000 -1.436795567493 0.994180030853
6198
6107
-Geometry in the canonical coordinate system (Angstrom):
6200
6109
------------ ----------------- ----------------- -----------------
6201
OXYGEN 0.000000000000 0.000000000000 -0.066297844595
6202
HYDROGEN 0.000000000000 0.760319525284 0.526097452513
6203
HYDROGEN 0.000000000000 -0.760319525284 0.526097452513
6110
OXYGEN 0.000000000000 0.000000000000 -0.066297844758
6111
HYDROGEN 0.000000000000 0.760319525781 0.526097453738
6112
HYDROGEN 0.000000000000 -0.760319525781 0.526097453738
6206
6115
-Geometry in the reference coordinate system (a.u.):
6208
6117
------------ ----------------- ----------------- -----------------
6209
OXYGEN 0.000000000000 0.000000000000 -0.125284759919
6210
HYDROGEN 0.000000000000 1.436795566554 0.994180028538
6211
HYDROGEN 0.000000000000 -1.436795566554 0.994180028538
6118
OXYGEN 0.000000000000 0.000000000000 -0.125284760227
6119
HYDROGEN 0.000000000000 1.436795567493 0.994180030853
6120
HYDROGEN 0.000000000000 -1.436795567493 0.994180030853
6214
6123
--------------------------------------------------------------------------
6216
Nuclear Repulsion Energy (a.u.) = 9.132335668716
6125
Nuclear Repulsion Energy (a.u.) = 9.132335657139
6218
6127
-The Interatomic Distances in angstroms:
6323
6234
wrote 6516 integrals to file92
6325
6236
iter total energy delta E delta P diiser
6326
1 -76.0226665580 8.515500e+01 0.000000e+00 0.000000e+00
6327
2 -76.0226723334 5.775367e-06 3.556572e-05 8.921101e-04
6328
3 -76.0226728192 4.858421e-07 1.193596e-05 4.323859e-04
6329
4 -76.0226729230 1.038015e-07 4.748756e-06 1.408334e-04
6330
5 -76.0226729312 8.216972e-09 1.842032e-06 3.846077e-05
6331
6 -76.0226729318 6.201333e-10 6.514194e-07 9.357564e-06
6332
7 -76.0226729319 1.898570e-11 1.123605e-07 1.445879e-06
6333
8 -76.0226729319 3.552714e-13 1.114623e-08 1.977615e-07
6334
9 -76.0226729319 1.421085e-13 2.624963e-09 4.477915e-08
6335
10 -76.0226729319 -9.947598e-14 3.774330e-10 4.547953e-09
6336
11 -76.0226729319 -2.842171e-14 3.457621e-11 1.400002e-09
6237
1 -76.0226665579 8.515500e+01 0.000000e+00 0.000000e+00
6238
2 -76.0226723333 5.775341e-06 4.593376e-05 8.921079e-04
6239
3 -76.0226728191 4.858400e-07 1.278114e-05 4.323850e-04
6240
4 -76.0226729229 1.038011e-07 5.965388e-06 1.408331e-04
6241
5 -76.0226729311 8.217000e-09 2.274491e-06 3.846069e-05
6242
6 -76.0226729317 6.200906e-10 7.984776e-07 9.357543e-06
6243
7 -76.0226729318 1.894307e-11 1.337418e-07 1.445875e-06
6244
8 -76.0226729318 4.121148e-13 1.338984e-08 1.977611e-07
6245
9 -76.0226729318 1.421085e-14 3.242766e-09 4.477906e-08
6246
10 -76.0226729318 -2.842171e-14 4.770464e-10 4.547943e-09
6247
11 -76.0226729318 4.263256e-14 3.720194e-11 1.399999e-09
6338
6249
Correcting phases of orbitals.
6354
6265
7B2 3.917911 12A1 4.102656
6357
SCF total energy = -76.022672931865
6358
kinetic energy = 75.785328794862
6359
nuc. attr. energy = -198.768190055835
6360
elec. rep. energy = 46.960188329107
6361
potential energy = -151.808001726728
6362
virial theorem = 1.996877982214
6268
* SCF total energy = -76.022672931756
6269
kinetic energy = 75.785328790264
6270
nuc. attr. energy = -198.768190030241
6271
elec. rep. energy = 46.960188308221
6272
potential energy = -151.808001722020
6273
virial theorem = 1.996877982155
6363
6274
wavefunction norm = 1.000000000000
6364
6275
******************************************************************************
6365
tstop called on boromir.chem
6366
Thu Sep 16 15:15:46 2004
6276
tstop called on augustus.chemistry.gatech.edu
6277
Wed Mar 12 18:26:14 2008
6368
user time = 0.00 seconds = 0.00 minutes
6369
system time = 0.02 seconds = 0.00 minutes
6279
user time = 0.01 seconds = 0.00 minutes
6280
system time = 0.00 seconds = 0.00 minutes
6370
6281
total time = 0 seconds = 0.00 minutes
6371
6282
******************************************************************************
6372
tstart called on boromir.chem
6373
Thu Sep 16 15:15:46 2004
6283
tstart called on augustus.chemistry.gatech.edu
6284
Wed Mar 12 18:26:14 2008
6376
6287
**************************************************
6377
* TRANSQT: Program to transform integrals from *
6288
* TRANSQT2: Program to transform integrals from *
6378
6289
* the SO basis to the MO basis. *
6380
6291
* Daniel, David, & Justin *
6382
6292
**************************************************
6385
6296
-----------------
6387
Reference orbitals = RHF
6391
Delete Restricted Docc = No
6393
Memory (Mbytes) = 256.0
6395
First Tmp File = 150
6397
Source TEI File = 33
6406
Frozen Core OEI file = 35
6407
Sorted TEI file = 72
6408
Delete TEI source file = Yes
6409
Add TPDM Ref Part = No
6410
Do Bare OEI tranform = Yes
6411
Do FZC OEI tranform = Yes
6416
Print Sorted TE Ints = No
6417
Print Sorted OE Ints = No
6419
Check C Orthonormality = No
6422
Semicanonical orbitals = No
6425
Chkpt File Parameters:
6427
Number of irreps = 4
6431
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
6432
----- ----- ----- ------ ------ ------ ------ ------
6438
Nuclear Repulsion Energy = 9.1323356687
6439
Total SCF Energy = -76.0226729319
6441
Reading one-electron integrals...done.
6443
Pre-sorting two-electron ints...
6446
Frozen core energy = 0.000000000000000
6447
Transforming two-electron ints...
6449
Sorting half-transformed integrals...
6450
Finished half-transform...
6451
Working on second half...
6453
Transformation finished.
6454
Two-electron integrals written to file72.
6456
Transforming one-electron integrals...
6457
One-electron integrals written to file 35.
6458
Frozen-core operator written to file 35.
6459
******************************************************************************
6460
tstop called on boromir.chem
6461
Thu Sep 16 15:15:48 2004
6463
user time = 0.22 seconds = 0.00 minutes
6464
system time = 1.44 seconds = 0.02 minutes
6465
total time = 2 seconds = 0.03 minutes
6466
******************************************************************************
6467
tstart called on boromir.chem
6468
Thu Sep 16 15:15:48 2004
6297
Wave function = CCSD
6303
Delete TEI File = Yes
6304
Memory (Mbytes) = 256.0
6308
--------------------
6309
Number of irreps = 4
6312
Number of active MOs = 25
6314
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
6315
----- ----- ------ ------ ------ ------ ------
6321
Nuclear Rep. energy (chkpt) = 9.13233565713888
6322
SCF energy (chkpt) = -76.02267293175595
6324
Presorting SO-basis two-electron integrals.
6325
Sorting File: SO Ints (pq,rs) nbuckets = 1
6326
Frozen-core energy = 0.000000000000000
6327
Starting first half-transformation.
6328
Sorting half-transformed integrals.
6329
Starting second half-transformation.
6330
Two-electron integral transformation complete.
6331
******************************************************************************
6332
tstop called on augustus.chemistry.gatech.edu
6333
Wed Mar 12 18:26:14 2008
6335
user time = 0.02 seconds = 0.00 minutes
6336
system time = 0.01 seconds = 0.00 minutes
6337
total time = 0 seconds = 0.00 minutes
6338
******************************************************************************
6339
tstart called on augustus.chemistry.gatech.edu
6340
Wed Mar 12 18:26:14 2008
6471
6343
**************************
6504
Nuclear Rep. energy (chkpt) = 9.13233566871605
6505
SCF energy (chkpt) = -76.02267293186527
6507
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
6508
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
6509
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
6511
One-electron energy = -122.98286126097247
6512
Two-electron (AA) energy = 14.43627476673933
6513
Two-electron (BB) energy = 14.43627476673933
6514
Two-electron (AB) energy = 23.39157789365179
6515
Two-electron energy = 37.82785266039112
6376
Nuclear Rep. energy (chkpt) = 9.13233565713888
6377
SCF energy (chkpt) = -76.02267293175595
6379
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
6380
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
6381
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
6382
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
6383
Total: 0.043 (MW) / 0.341 (MB)
6385
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
6386
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
6387
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
6388
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
6389
Total: 0.011 (MW) / 0.086 (MB)
6391
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
6392
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
6393
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
6394
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
6395
Total: 0.003 (MW) / 0.022 (MB)
6398
Sorting File: A <ij|kl> nbuckets = 1
6399
Sorting File: B(+) <ab|cd> nbuckets = 1
6400
Sorting File: C <ia|jb> nbuckets = 1
6401
Sorting File: D <ij|ab> nbuckets = 1
6402
Sorting File: E <ai|jk> nbuckets = 1
6403
Sorting File: F <ia|bc> nbuckets = 1
6404
One-electron energy = -122.98286123997653
6405
Two-electron (AA) energy = 14.43627476276425
6406
Two-electron (BB) energy = 14.43627476276425
6407
Two-electron (AB) energy = 23.39157788831747
6408
Two-electron energy = 37.82785265108172
6516
6409
Frozen-core energy (transqt) = 0.00000000000000
6517
Reference energy = -76.02267293186529
6410
Reference energy = -76.02267293175592
6518
6411
******************************************************************************
6519
tstop called on boromir.chem
6520
Thu Sep 16 15:15:48 2004
6412
tstop called on augustus.chemistry.gatech.edu
6413
Wed Mar 12 18:26:14 2008
6522
user time = 0.04 seconds = 0.00 minutes
6523
system time = 0.05 seconds = 0.00 minutes
6415
user time = 0.02 seconds = 0.00 minutes
6416
system time = 0.02 seconds = 0.00 minutes
6524
6417
total time = 0 seconds = 0.00 minutes
6525
6418
******************************************************************************
6526
tstart called on boromir.chem
6527
Thu Sep 16 15:15:48 2004
6419
tstart called on augustus.chemistry.gatech.edu
6420
Wed Mar 12 18:26:14 2008
6529
6422
**************************
6561
6457
------------------------------
6562
6458
Iter Energy RMS T1Diag D1Diag New D1Diag
6563
6459
---- --------------------- --------- ---------- ---------- ----------
6564
0 -0.069193392725431 0.000e+00 0.005656 0.012132 0.012132
6565
1 -0.204368082992214 2.043e-01 0.007965 0.024033 0.024033
6566
2 -0.206380931251558 3.849e-02 0.004762 0.009213 0.009213
6567
3 -0.208337944084013 9.908e-03 0.004904 0.009382 0.009382
6568
4 -0.208477742750760 3.502e-03 0.005401 0.010686 0.010686
6569
5 -0.208480430183590 1.089e-03 0.005609 0.011787 0.011787
6570
6 -0.208484931918578 3.383e-04 0.005691 0.012199 0.012199
6571
7 -0.208481682789644 7.050e-05 0.005703 0.012268 0.012268
6572
8 -0.208480221676188 1.498e-05 0.005705 0.012277 0.012277
6573
9 -0.208480427054213 2.919e-06 0.005705 0.012279 0.012279
6574
10 -0.208480366428667 6.074e-07 0.005705 0.012279 0.012279
6575
11 -0.208480376959135 1.098e-07 0.005705 0.012279 0.012279
6576
12 -0.208480375303848 2.129e-08 0.005705 0.012279 0.012279
6460
0 -0.057472504146502 0.000e+00 0.005656 0.012132 0.012132
6461
1 -0.203760007085464 2.291e-01 0.004988 0.011574 0.011574
6462
2 -0.205245724339038 3.825e-02 0.005289 0.012598 0.012598
6463
3 -0.208072224766785 9.968e-03 0.005458 0.011944 0.011944
6464
4 -0.208407925659774 2.265e-03 0.005691 0.012292 0.012292
6465
5 -0.208464751389968 4.725e-04 0.005694 0.012248 0.012248
6466
6 -0.208478346647006 9.761e-05 0.005703 0.012272 0.012272
6467
7 -0.208480432427520 2.074e-05 0.005704 0.012275 0.012275
6468
8 -0.208480245692760 5.396e-06 0.005705 0.012277 0.012277
6469
9 -0.208480395944834 1.516e-06 0.005705 0.012278 0.012278
6470
10 -0.208480371390598 4.868e-07 0.005705 0.012279 0.012279
6471
11 -0.208480376629669 1.399e-07 0.005705 0.012279 0.012279
6472
12 -0.208480375505522 2.905e-08 0.005705 0.012279 0.012279
6578
6474
Iterations converged.
6581
6477
Largest TIA Amplitudes:
6593
6489
Largest TIjAb Amplitudes:
6594
6490
3 3 11 11 -0.0518908394
6595
4 4 14 14 -0.0383428487
6596
2 2 2 2 -0.0304584363
6491
4 4 14 14 -0.0383428488
6492
2 2 2 2 -0.0304584382
6597
6493
4 4 15 15 -0.0286984882
6598
2 3 2 11 0.0255590799
6599
3 2 11 2 0.0255590799
6600
3 4 11 16 -0.0247720877
6601
4 3 16 11 -0.0247720877
6602
4 4 16 16 -0.0245898948
6603
3 4 11 14 0.0242826703
6494
2 3 2 11 0.0255590804
6495
3 2 11 2 0.0255590804
6496
3 4 11 16 -0.0247720882
6497
4 3 16 11 -0.0247720882
6498
4 4 16 16 -0.0245898950
6499
3 4 11 14 -0.0242826707
6605
SCF energy (chkpt) = -76.022672931865273
6606
Reference energy (file100) = -76.022672931865287
6607
MP2 correlation energy = -0.069193392725431
6608
Total MP2 energy = -76.091866324590711
6609
CCSD correlation energy = -0.208480375303848
6610
Total CCSD energy = -76.231153307169137
6501
SCF energy (chkpt) = -76.022672931755949
6502
Reference energy (file100) = -76.022672931755920
6503
MP2 correlation energy = -0.199753193453024
6504
* MP2 total energy = -76.222426125208941
6505
CCSD correlation energy = -0.208480375505522
6506
* CCSD total energy = -76.231153307261437
6612
6508
******************************************************************************
6613
tstop called on boromir.chem
6614
Thu Sep 16 15:15:49 2004
6509
tstop called on augustus.chemistry.gatech.edu
6510
Wed Mar 12 18:26:15 2008
6616
user time = 0.42 seconds = 0.01 minutes
6617
system time = 0.36 seconds = 0.01 minutes
6512
user time = 0.21 seconds = 0.00 minutes
6513
system time = 0.09 seconds = 0.00 minutes
6618
6514
total time = 1 seconds = 0.02 minutes
6620
6516
******* OPTKING: --energy_save
6622
Cartesian geometry and possibly gradient in a.u. with masses
6623
8.0 15.99491462 0.0000000000 0.0000000000 -0.1252847599
6624
1.0 1.00782503 0.0000000000 1.4367955666 0.9941800285
6625
1.0 1.00782503 0.0000000000 -1.4367955666 0.9941800285
6518
Cartesian geometry in a.u. with masses
6519
8.0 15.99491462 0.0000000000 0.0000000000 -0.1252847602
6520
1.0 1.00782503 0.0000000000 1.4367955675 0.9941800309
6521
1.0 1.00782503 0.0000000000 -1.4367955675 0.9941800309
6627
6523
Simple Internal Coordinates and Values
6629
6525
(1 1 2) (0.96385578)
6630
6526
(2 1 3) (0.96385578)
6632
(3 2 1 3) (104.15284052)
6528
(3 2 1 3) (104.15284043)
6634
Energy written: -76.2311533072
6530
Energy written: -76.2311533073
6635
6531
Deleting CC binary files
6637
6533
******** OPTKING execution completed ********
6649
1 0.0000000 -0.0000000 -0.1244251
6545
1 0.0000000 0.0000000 -0.1244251
6650
6546
2 0.0000000 1.4258841 0.9873585
6651
6547
3 0.0000000 -1.4258841 0.9873585
6653
6549
******** OPTKING execution completed ********
6655
6551
******************************************************************************
6656
tstart called on boromir.chem
6657
Thu Sep 16 15:15:49 2004
6552
tstart called on augustus.chemistry.gatech.edu
6553
Wed Mar 12 18:26:16 2008
6660
6556
-Geometry before Center-of-Mass shift (a.u.):
6662
6558
------------ ----------------- ----------------- -----------------
6663
OXYGEN 0.000000000000 -0.000000000000 -0.124425120681
6664
HYDROGEN 0.000000000000 1.425884125217 0.987358479277
6665
HYDROGEN 0.000000000000 -1.425884125217 0.987358479277
6559
OXYGEN 0.000000000000 0.000000000000 -0.124425120988
6560
HYDROGEN 0.000000000000 1.425884126162 0.987358481585
6561
HYDROGEN 0.000000000000 -1.425884126162 0.987358481585
6668
6564
-Rotational constants (cm-1) :
6730
6626
-Unique atoms in the canonical coordinate system (a.u.):
6732
6628
------------ ----------------- ----------------- -----------------
6733
OXYGEN 0.000000000000 -0.000000000000 -0.124425120681
6734
HYDROGEN 0.000000000000 1.425884125217 0.987358479277
6629
OXYGEN 0.000000000000 0.000000000000 -0.124425120988
6630
HYDROGEN 0.000000000000 1.425884126162 0.987358481585
6737
6633
-Geometry in the canonical coordinate system (a.u.):
6739
6635
------------ ----------------- ----------------- -----------------
6740
OXYGEN 0.000000000000 -0.000000000000 -0.124425120681
6741
HYDROGEN 0.000000000000 1.425884125217 0.987358479277
6742
HYDROGEN 0.000000000000 -1.425884125217 0.987358479277
6636
OXYGEN 0.000000000000 0.000000000000 -0.124425120988
6637
HYDROGEN 0.000000000000 1.425884126162 0.987358481585
6638
HYDROGEN 0.000000000000 -1.425884126162 0.987358481585
6745
6641
-Geometry in the canonical coordinate system (Angstrom):
6747
6643
------------ ----------------- ----------------- -----------------
6748
OXYGEN 0.000000000000 -0.000000000000 -0.065842943069
6749
HYDROGEN 0.000000000000 0.754545438775 0.522487643841
6750
HYDROGEN 0.000000000000 -0.754545438775 0.522487643841
6644
OXYGEN 0.000000000000 0.000000000000 -0.065842943231
6645
HYDROGEN 0.000000000000 0.754545439275 0.522487645062
6646
HYDROGEN 0.000000000000 -0.754545439275 0.522487645062
6753
6649
-Geometry in the reference coordinate system (a.u.):
6755
6651
------------ ----------------- ----------------- -----------------
6756
OXYGEN 0.000000000000 -0.000000000000 -0.124425120681
6757
HYDROGEN 0.000000000000 1.425884125217 0.987358479277
6758
HYDROGEN 0.000000000000 -1.425884125217 0.987358479277
6652
OXYGEN 0.000000000000 0.000000000000 -0.124425120988
6653
HYDROGEN 0.000000000000 1.425884126162 0.987358481585
6654
HYDROGEN 0.000000000000 -1.425884126162 0.987358481585
6761
6657
--------------------------------------------------------------------------
6763
Nuclear Repulsion Energy (a.u.) = 9.199751124124
6659
Nuclear Repulsion Energy (a.u.) = 9.199751112374
6765
6661
-The Interatomic Distances in angstroms:
6870
6768
wrote 6516 integrals to file92
6872
6770
iter total energy delta E delta P diiser
6873
1 -76.0231282219 8.522288e+01 0.000000e+00 0.000000e+00
6874
2 -76.0231570432 2.882126e-05 8.121661e-05 1.980474e-03
6875
3 -76.0231596837 2.640589e-06 2.743762e-05 9.959845e-04
6876
4 -76.0231602392 5.554191e-07 1.138088e-05 3.196749e-04
6877
5 -76.0231602849 4.573668e-08 4.474033e-06 8.815316e-05
6878
6 -76.0231602880 3.081183e-09 1.465899e-06 2.089526e-05
6879
7 -76.0231602881 9.691803e-11 2.558491e-07 3.198924e-06
6880
8 -76.0231602881 1.818989e-12 2.412830e-08 4.335211e-07
6881
9 -76.0231602881 7.105427e-14 5.601774e-09 1.016289e-07
6882
10 -76.0231602881 5.684342e-14 8.521318e-10 1.015151e-08
6883
11 -76.0231602881 -4.263256e-14 8.108817e-11 3.187726e-09
6771
1 -76.0231282218 8.522288e+01 0.000000e+00 0.000000e+00
6772
2 -76.0231570431 2.882126e-05 1.048919e-04 1.980474e-03
6773
3 -76.0231596837 2.640589e-06 2.941925e-05 9.959845e-04
6774
4 -76.0231602391 5.554191e-07 1.435701e-05 3.196749e-04
6775
5 -76.0231602848 4.573667e-08 5.519766e-06 8.815316e-05
6776
6 -76.0231602879 3.081212e-09 1.794513e-06 2.089526e-05
6777
7 -76.0231602880 9.691803e-11 3.047535e-07 3.198924e-06
6778
8 -76.0231602880 1.847411e-12 2.891412e-08 4.335211e-07
6779
9 -76.0231602880 5.684342e-14 6.898743e-09 1.016289e-07
6780
10 -76.0231602880 1.421085e-14 1.074368e-09 1.015151e-08
6781
11 -76.0231602880 1.421085e-14 8.850914e-11 3.187726e-09
6885
6783
Correcting phases of orbitals.
6901
6799
7B2 3.928977 12A1 4.107428
6904
SCF total energy = -76.023160288076
6905
kinetic energy = 75.812693583958
6906
nuc. attr. energy = -198.915402736381
6907
elec. rep. energy = 47.079548864347
6908
potential energy = -151.835853872034
6909
virial theorem = 1.997231544922
6802
* SCF total energy = -76.023160288000
6803
kinetic energy = 75.812693579242
6804
nuc. attr. energy = -198.915402710439
6805
elec. rep. energy = 47.079548843196
6806
potential energy = -151.835853867243
6807
virial theorem = 1.997231544861
6910
6808
wavefunction norm = 1.000000000000
6911
6809
******************************************************************************
6912
tstop called on boromir.chem
6913
Thu Sep 16 15:15:49 2004
6810
tstop called on augustus.chemistry.gatech.edu
6811
Wed Mar 12 18:26:16 2008
6915
user time = 0.03 seconds = 0.00 minutes
6813
user time = 0.01 seconds = 0.00 minutes
6916
6814
system time = 0.00 seconds = 0.00 minutes
6917
6815
total time = 0 seconds = 0.00 minutes
6918
6816
******************************************************************************
6919
tstart called on boromir.chem
6920
Thu Sep 16 15:15:49 2004
6817
tstart called on augustus.chemistry.gatech.edu
6818
Wed Mar 12 18:26:16 2008
6923
6821
**************************************************
6924
* TRANSQT: Program to transform integrals from *
6822
* TRANSQT2: Program to transform integrals from *
6925
6823
* the SO basis to the MO basis. *
6927
6825
* Daniel, David, & Justin *
6929
6826
**************************************************
6932
6830
-----------------
6934
Reference orbitals = RHF
6938
Delete Restricted Docc = No
6940
Memory (Mbytes) = 256.0
6942
First Tmp File = 150
6944
Source TEI File = 33
6953
Frozen Core OEI file = 35
6954
Sorted TEI file = 72
6955
Delete TEI source file = Yes
6956
Add TPDM Ref Part = No
6957
Do Bare OEI tranform = Yes
6958
Do FZC OEI tranform = Yes
6963
Print Sorted TE Ints = No
6964
Print Sorted OE Ints = No
6966
Check C Orthonormality = No
6969
Semicanonical orbitals = No
6972
Chkpt File Parameters:
6974
Number of irreps = 4
6978
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
6979
----- ----- ----- ------ ------ ------ ------ ------
6985
Nuclear Repulsion Energy = 9.1997511241
6986
Total SCF Energy = -76.0231602881
6988
Reading one-electron integrals...done.
6990
Pre-sorting two-electron ints...
6993
Frozen core energy = 0.000000000000000
6994
Transforming two-electron ints...
6996
Sorting half-transformed integrals...
6997
Finished half-transform...
6998
Working on second half...
7000
Transformation finished.
7001
Two-electron integrals written to file72.
7003
Transforming one-electron integrals...
7004
One-electron integrals written to file 35.
7005
Frozen-core operator written to file 35.
7006
******************************************************************************
7007
tstop called on boromir.chem
7008
Thu Sep 16 15:15:51 2004
7010
user time = 0.16 seconds = 0.00 minutes
7011
system time = 1.50 seconds = 0.03 minutes
7012
total time = 2 seconds = 0.03 minutes
7013
******************************************************************************
7014
tstart called on boromir.chem
7015
Thu Sep 16 15:15:51 2004
6831
Wave function = CCSD
6837
Delete TEI File = Yes
6838
Memory (Mbytes) = 256.0
6842
--------------------
6843
Number of irreps = 4
6846
Number of active MOs = 25
6848
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
6849
----- ----- ------ ------ ------ ------ ------
6855
Nuclear Rep. energy (chkpt) = 9.19975111237446
6856
SCF energy (chkpt) = -76.02316028800040
6858
Presorting SO-basis two-electron integrals.
6859
Sorting File: SO Ints (pq,rs) nbuckets = 1
6860
Frozen-core energy = 0.000000000000000
6861
Starting first half-transformation.
6862
Sorting half-transformed integrals.
6863
Starting second half-transformation.
6864
Two-electron integral transformation complete.
6865
******************************************************************************
6866
tstop called on augustus.chemistry.gatech.edu
6867
Wed Mar 12 18:26:16 2008
6869
user time = 0.02 seconds = 0.00 minutes
6870
system time = 0.01 seconds = 0.00 minutes
6871
total time = 0 seconds = 0.00 minutes
6872
******************************************************************************
6873
tstart called on augustus.chemistry.gatech.edu
6874
Wed Mar 12 18:26:16 2008
7018
6877
**************************
7051
Nuclear Rep. energy (chkpt) = 9.19975112412449
7052
SCF energy (chkpt) = -76.02316028807618
7054
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
7055
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
7056
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
7058
One-electron energy = -123.10270915242370
7059
Two-electron (AA) energy = 14.45841432586570
7060
Two-electron (BB) energy = 14.45841432586570
7061
Two-electron (AB) energy = 23.42138341435735
7062
Two-electron energy = 37.87979774022304
6910
Nuclear Rep. energy (chkpt) = 9.19975111237446
6911
SCF energy (chkpt) = -76.02316028800040
6913
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
6914
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
6915
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
6916
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
6917
Total: 0.043 (MW) / 0.341 (MB)
6919
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
6920
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
6921
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
6922
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
6923
Total: 0.011 (MW) / 0.086 (MB)
6925
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
6926
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
6927
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
6928
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
6929
Total: 0.003 (MW) / 0.022 (MB)
6932
Sorting File: A <ij|kl> nbuckets = 1
6933
Sorting File: B(+) <ab|cd> nbuckets = 1
6934
Sorting File: C <ia|jb> nbuckets = 1
6935
Sorting File: D <ij|ab> nbuckets = 1
6936
Sorting File: E <ai|jk> nbuckets = 1
6937
Sorting File: F <ia|bc> nbuckets = 1
6938
One-electron energy = -123.10270913119621
6939
Two-electron (AA) energy = 14.45841432185192
6940
Two-electron (BB) energy = 14.45841432185192
6941
Two-electron (AB) energy = 23.42138340896944
6942
Two-electron energy = 37.87979773082136
7063
6943
Frozen-core energy (transqt) = 0.00000000000000
7064
Reference energy = -76.02316028807616
6944
Reference energy = -76.02316028800040
7065
6945
******************************************************************************
7066
tstop called on boromir.chem
7067
Thu Sep 16 15:15:51 2004
6946
tstop called on augustus.chemistry.gatech.edu
6947
Wed Mar 12 18:26:16 2008
7069
user time = 0.05 seconds = 0.00 minutes
7070
system time = 0.05 seconds = 0.00 minutes
6949
user time = 0.02 seconds = 0.00 minutes
6950
system time = 0.02 seconds = 0.00 minutes
7071
6951
total time = 0 seconds = 0.00 minutes
7072
6952
******************************************************************************
7073
tstart called on boromir.chem
7074
Thu Sep 16 15:15:51 2004
6953
tstart called on augustus.chemistry.gatech.edu
6954
Wed Mar 12 18:26:16 2008
7076
6956
**************************
7092
6972
Convergence = 1.0e-07
7096
6975
AO Basis = NONE
7097
6977
Cache Level = 2
7098
6978
Cache Type = LOW
7099
6979
Print Level = 0
7100
6981
# Amps to Print = 10
7101
6982
Print MP2 Amps? = No
7102
6983
Analyze T2 Amps = No
6984
Print Pair Ener = No
7104
6987
Solving CC Amplitude Equations
7105
6988
------------------------------
7106
6989
Iter Energy RMS T1Diag D1Diag New D1Diag
7107
6990
---- --------------------- --------- ---------- ---------- ----------
7108
0 -0.199257508443931 0.000e+00 0.000000 0.000000 0.000000
7109
1 -0.203679074807621 2.675e-02 0.004388 0.008590 0.008590
7110
2 -0.207490875497605 9.447e-03 0.005012 0.009959 0.009959
7111
3 -0.207979503352403 2.644e-03 0.005508 0.011433 0.011433
7112
4 -0.207984192551144 6.089e-04 0.005558 0.011724 0.011724
7113
5 -0.207997863554207 1.904e-04 0.005592 0.011901 0.011901
7114
6 -0.207994359876333 5.999e-05 0.005605 0.011966 0.011966
7115
7 -0.207993808926076 1.479e-05 0.005608 0.011984 0.011984
7116
8 -0.207993804193674 2.735e-06 0.005609 0.011986 0.011986
7117
9 -0.207993732674317 6.388e-07 0.005609 0.011986 0.011986
7118
10 -0.207993751035090 1.341e-07 0.005609 0.011986 0.011986
7119
11 -0.207993749857081 2.621e-08 0.005609 0.011986 0.011986
6991
0 -0.199257508539197 0.000e+00 0.000000 0.000000 0.000000
6992
1 -0.203679074886361 2.675e-02 0.004388 0.008590 0.008590
6993
2 -0.207490875587248 9.447e-03 0.005012 0.009959 0.009959
6994
3 -0.207979503444961 2.644e-03 0.005508 0.011433 0.011433
6995
4 -0.207984192643670 6.089e-04 0.005558 0.011724 0.011724
6996
5 -0.207997863646839 1.904e-04 0.005592 0.011901 0.011901
6997
6 -0.207994359968928 5.999e-05 0.005605 0.011966 0.011966
6998
7 -0.207993809018669 1.479e-05 0.005608 0.011984 0.011984
6999
8 -0.207993804286266 2.735e-06 0.005609 0.011986 0.011986
7000
9 -0.207993732766909 6.388e-07 0.005609 0.011986 0.011986
7001
10 -0.207993751127682 1.341e-07 0.005609 0.011986 0.011986
7002
11 -0.207993749949673 2.621e-08 0.005609 0.011986 0.011986
7121
7004
Iterations converged.
7124
7007
Largest TIA Amplitudes:
7126
7009
3 11 0.0065174340
7128
7011
4 18 0.0051730662
7134
7017
2 1 -0.0022871569
7136
7019
Largest TIjAb Amplitudes:
7137
7020
3 3 11 11 -0.0518678139
7138
4 4 14 14 -0.0375153488
7021
4 4 14 14 -0.0375153490
7139
7022
4 4 15 15 -0.0286079415
7140
2 2 2 2 -0.0283762869
7023
2 2 2 2 -0.0283762871
7141
7024
3 4 11 16 -0.0247991220
7142
7025
4 3 16 11 -0.0247991220
7143
7026
4 4 16 16 -0.0247004035
7144
2 3 2 11 0.0243187502
7145
3 2 11 2 0.0243187502
7146
3 4 11 14 0.0241267033
7027
2 3 2 11 0.0243187503
7028
3 2 11 2 0.0243187503
7029
3 4 11 14 -0.0241267034
7148
SCF energy (chkpt) = -76.023160288076184
7149
Reference energy (file100) = -76.023160288076156
7150
MP2 correlation energy = -0.199257508443931
7151
Total MP2 energy = -76.222417796520091
7152
CCSD correlation energy = -0.207993749857081
7153
Total CCSD energy = -76.231154037933237
7031
SCF energy (chkpt) = -76.023160288000398
7032
Reference energy (file100) = -76.023160288000398
7033
MP2 correlation energy = -0.199257508539197
7034
* MP2 total energy = -76.222417796539588
7035
CCSD correlation energy = -0.207993749949673
7036
* CCSD total energy = -76.231154037950077
7155
7038
******************************************************************************
7156
tstop called on boromir.chem
7157
Thu Sep 16 15:15:52 2004
7039
tstop called on augustus.chemistry.gatech.edu
7040
Wed Mar 12 18:26:17 2008
7159
user time = 0.39 seconds = 0.01 minutes
7160
system time = 0.32 seconds = 0.01 minutes
7042
user time = 0.20 seconds = 0.00 minutes
7043
system time = 0.08 seconds = 0.00 minutes
7161
7044
total time = 1 seconds = 0.02 minutes
7163
7046
******* OPTKING: --energy_save
7165
Cartesian geometry and possibly gradient in a.u. with masses
7166
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1244251207
7167
1.0 1.00782503 0.0000000000 1.4258841252 0.9873584793
7168
1.0 1.00782503 0.0000000000 -1.4258841252 0.9873584793
7048
Cartesian geometry in a.u. with masses
7049
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244251210
7050
1.0 1.00782503 0.0000000000 1.4258841262 0.9873584816
7051
1.0 1.00782503 0.0000000000 -1.4258841262 0.9873584816
7170
7053
Simple Internal Coordinates and Values
7172
7055
(1 1 2) (0.95680285)
7173
7056
(2 1 3) (0.95680285)
7175
(3 2 1 3) (104.11182812)
7058
(3 2 1 3) (104.11182803)
7177
Energy written: -76.2311540379
7060
Energy written: -76.2311540380
7178
7061
Deleting CC binary files
7180
7063
******** OPTKING execution completed ********
7192
1 0.0000000 -0.0000000 -0.1252871
7075
1 0.0000000 0.0000000 -0.1252871
7193
7076
2 0.0000000 1.4289292 0.9941987
7194
7077
3 0.0000000 -1.4289292 0.9941987
7196
7079
******** OPTKING execution completed ********
7198
7081
******************************************************************************
7199
tstart called on boromir.chem
7200
Thu Sep 16 15:15:52 2004
7082
tstart called on augustus.chemistry.gatech.edu
7083
Wed Mar 12 18:26:17 2008
7203
7086
-Geometry before Center-of-Mass shift (a.u.):
7205
7088
------------ ----------------- ----------------- -----------------
7206
OXYGEN 0.000000000000 -0.000000000000 -0.125287110092
7207
HYDROGEN 0.000000000000 1.428929244564 0.994198678020
7208
HYDROGEN 0.000000000000 -1.428929244564 0.994198678020
7089
OXYGEN 0.000000000000 0.000000000000 -0.125287110400
7090
HYDROGEN 0.000000000000 1.428929245500 0.994198680334
7091
HYDROGEN 0.000000000000 -1.428929245500 0.994198680334
7211
7094
-Rotational constants (cm-1) :
7273
7156
-Unique atoms in the canonical coordinate system (a.u.):
7275
7158
------------ ----------------- ----------------- -----------------
7276
OXYGEN 0.000000000000 0.000000000000 -0.125287110092
7277
HYDROGEN 0.000000000000 1.428929244564 0.994198678020
7159
OXYGEN 0.000000000000 0.000000000000 -0.125287110400
7160
HYDROGEN 0.000000000000 1.428929245500 0.994198680334
7280
7163
-Geometry in the canonical coordinate system (a.u.):
7282
7165
------------ ----------------- ----------------- -----------------
7283
OXYGEN 0.000000000000 0.000000000000 -0.125287110092
7284
HYDROGEN 0.000000000000 1.428929244564 0.994198678020
7285
HYDROGEN 0.000000000000 -1.428929244564 0.994198678020
7166
OXYGEN 0.000000000000 0.000000000000 -0.125287110400
7167
HYDROGEN 0.000000000000 1.428929245500 0.994198680334
7168
HYDROGEN 0.000000000000 -1.428929245500 0.994198680334
7288
7171
-Geometry in the canonical coordinate system (Angstrom):
7290
7173
------------ ----------------- ----------------- -----------------
7291
OXYGEN 0.000000000000 0.000000000000 -0.066299088254
7292
HYDROGEN 0.000000000000 0.756156846654 0.526107321394
7293
HYDROGEN 0.000000000000 -0.756156846654 0.526107321394
7174
OXYGEN 0.000000000000 0.000000000000 -0.066299088417
7175
HYDROGEN 0.000000000000 0.756156847149 0.526107322618
7176
HYDROGEN 0.000000000000 -0.756156847149 0.526107322618
7296
7179
-Geometry in the reference coordinate system (a.u.):
7298
7181
------------ ----------------- ----------------- -----------------
7299
OXYGEN 0.000000000000 0.000000000000 -0.125287110092
7300
HYDROGEN 0.000000000000 1.428929244564 0.994198678020
7301
HYDROGEN 0.000000000000 -1.428929244564 0.994198678020
7182
OXYGEN 0.000000000000 0.000000000000 -0.125287110400
7183
HYDROGEN 0.000000000000 1.428929245500 0.994198680334
7184
HYDROGEN 0.000000000000 -1.428929245500 0.994198680334
7304
7187
--------------------------------------------------------------------------
7306
Nuclear Repulsion Energy (a.u.) = 9.164185925425
7189
Nuclear Repulsion Energy (a.u.) = 9.164185913769
7308
7191
-The Interatomic Distances in angstroms:
7320
7203
******************************************************************************
7321
tstop called on boromir.chem
7322
Thu Sep 16 15:15:52 2004
7204
tstop called on augustus.chemistry.gatech.edu
7205
Wed Mar 12 18:26:18 2008
7324
user time = 0.07 seconds = 0.00 minutes
7325
system time = 0.03 seconds = 0.00 minutes
7326
total time = 0 seconds = 0.00 minutes
7207
user time = 0.03 seconds = 0.00 minutes
7208
system time = 0.01 seconds = 0.00 minutes
7209
total time = 1 seconds = 0.02 minutes
7327
7210
******************************************************************************
7328
tstart called on boromir.chem
7329
Thu Sep 16 15:15:52 2004
7211
tstart called on augustus.chemistry.gatech.edu
7212
Wed Mar 12 18:26:18 2008
7331
7214
--------------------------------------------
7332
7215
CINTS: An integrals program written in C
7413
7298
wrote 6516 integrals to file92
7415
7300
iter total energy delta E delta P diiser
7416
1 -76.0228919563 8.518708e+01 0.000000e+00 0.000000e+00
7417
2 -76.0229016583 9.702026e-06 5.027789e-05 1.215683e-03
7418
3 -76.0229026336 9.752388e-07 1.660465e-05 5.775261e-04
7419
4 -76.0229028444 2.107877e-07 7.381137e-06 1.916729e-04
7420
5 -76.0229028613 1.689904e-08 2.796501e-06 5.164068e-05
7421
6 -76.0229028623 9.859491e-10 8.184940e-07 1.168998e-05
7422
7 -76.0229028623 3.610978e-11 1.568539e-07 1.689797e-06
7423
8 -76.0229028623 7.105427e-13 1.424752e-08 2.630910e-07
7424
9 -76.0229028623 1.421085e-14 3.380520e-09 6.607180e-08
7425
10 -76.0229028623 -5.684342e-14 5.448564e-10 6.448151e-09
7426
11 -76.0229028623 4.263256e-14 5.907634e-11 2.588527e-09
7301
1 -76.0228919562 8.518708e+01 0.000000e+00 0.000000e+00
7302
2 -76.0229016582 9.702026e-06 6.478460e-05 1.215683e-03
7303
3 -76.0229026335 9.752388e-07 1.797887e-05 5.775261e-04
7304
4 -76.0229028443 2.107877e-07 9.309778e-06 1.916729e-04
7305
5 -76.0229028612 1.689902e-08 3.444919e-06 5.164068e-05
7306
6 -76.0229028622 9.859491e-10 1.002548e-06 1.168998e-05
7307
7 -76.0229028622 3.612399e-11 1.879383e-07 1.689797e-06
7308
8 -76.0229028622 6.963319e-13 1.700340e-08 2.630910e-07
7309
9 -76.0229028622 4.263256e-14 4.150036e-09 6.607181e-08
7310
10 -76.0229028622 -7.105427e-14 6.870396e-10 6.448150e-09
7311
11 -76.0229028622 1.278977e-13 6.286929e-11 2.588526e-09
7428
7313
Correcting phases of orbitals.
7444
7329
7B2 3.924022 12A1 4.103492
7447
SCF total energy = -76.022902862289
7448
kinetic energy = 75.798443877236
7449
nuc. attr. energy = -198.836906098145
7450
elec. rep. energy = 47.015559358620
7451
potential energy = -151.821346739525
7452
virial theorem = 1.997047482053
7332
* SCF total energy = -76.022902862194
7333
kinetic energy = 75.798443872584
7334
nuc. attr. energy = -198.836906072389
7335
elec. rep. energy = 47.015559337612
7336
potential energy = -151.821346734778
7337
virial theorem = 1.997047481993
7453
7338
wavefunction norm = 1.000000000000
7454
7339
******************************************************************************
7455
tstop called on boromir.chem
7456
Thu Sep 16 15:15:52 2004
7340
tstop called on augustus.chemistry.gatech.edu
7341
Wed Mar 12 18:26:18 2008
7458
user time = 0.02 seconds = 0.00 minutes
7459
system time = 0.01 seconds = 0.00 minutes
7343
user time = 0.01 seconds = 0.00 minutes
7344
system time = 0.00 seconds = 0.00 minutes
7460
7345
total time = 0 seconds = 0.00 minutes
7461
7346
******************************************************************************
7462
tstart called on boromir.chem
7463
Thu Sep 16 15:15:52 2004
7347
tstart called on augustus.chemistry.gatech.edu
7348
Wed Mar 12 18:26:18 2008
7466
7351
**************************************************
7467
* TRANSQT: Program to transform integrals from *
7352
* TRANSQT2: Program to transform integrals from *
7468
7353
* the SO basis to the MO basis. *
7470
7355
* Daniel, David, & Justin *
7472
7356
**************************************************
7475
7360
-----------------
7477
Reference orbitals = RHF
7481
Delete Restricted Docc = No
7483
Memory (Mbytes) = 256.0
7485
First Tmp File = 150
7487
Source TEI File = 33
7496
Frozen Core OEI file = 35
7497
Sorted TEI file = 72
7498
Delete TEI source file = Yes
7499
Add TPDM Ref Part = No
7500
Do Bare OEI tranform = Yes
7501
Do FZC OEI tranform = Yes
7506
Print Sorted TE Ints = No
7507
Print Sorted OE Ints = No
7509
Check C Orthonormality = No
7512
Semicanonical orbitals = No
7515
Chkpt File Parameters:
7517
Number of irreps = 4
7521
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
7522
----- ----- ----- ------ ------ ------ ------ ------
7528
Nuclear Repulsion Energy = 9.1641859254
7529
Total SCF Energy = -76.0229028623
7531
Reading one-electron integrals...done.
7533
Pre-sorting two-electron ints...
7536
Frozen core energy = 0.000000000000000
7537
Transforming two-electron ints...
7539
Sorting half-transformed integrals...
7540
Finished half-transform...
7541
Working on second half...
7543
Transformation finished.
7544
Two-electron integrals written to file72.
7546
Transforming one-electron integrals...
7547
One-electron integrals written to file 35.
7548
Frozen-core operator written to file 35.
7549
******************************************************************************
7550
tstop called on boromir.chem
7551
Thu Sep 16 15:15:54 2004
7553
user time = 0.17 seconds = 0.00 minutes
7554
system time = 1.49 seconds = 0.02 minutes
7555
total time = 2 seconds = 0.03 minutes
7556
******************************************************************************
7557
tstart called on boromir.chem
7558
Thu Sep 16 15:15:54 2004
7361
Wave function = CCSD
7367
Delete TEI File = Yes
7368
Memory (Mbytes) = 256.0
7372
--------------------
7373
Number of irreps = 4
7376
Number of active MOs = 25
7378
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
7379
----- ----- ------ ------ ------ ------ ------
7385
Nuclear Rep. energy (chkpt) = 9.16418591376874
7386
SCF energy (chkpt) = -76.02290286219412
7388
Presorting SO-basis two-electron integrals.
7389
Sorting File: SO Ints (pq,rs) nbuckets = 1
7390
Frozen-core energy = 0.000000000000000
7391
Starting first half-transformation.
7392
Sorting half-transformed integrals.
7393
Starting second half-transformation.
7394
Two-electron integral transformation complete.
7395
******************************************************************************
7396
tstop called on augustus.chemistry.gatech.edu
7397
Wed Mar 12 18:26:18 2008
7399
user time = 0.02 seconds = 0.00 minutes
7400
system time = 0.01 seconds = 0.00 minutes
7401
total time = 0 seconds = 0.00 minutes
7402
******************************************************************************
7403
tstart called on augustus.chemistry.gatech.edu
7404
Wed Mar 12 18:26:18 2008
7561
7407
**************************
7594
Nuclear Rep. energy (chkpt) = 9.16418592542496
7595
SCF energy (chkpt) = -76.02290286228875
7597
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
7598
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
7599
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
7601
One-electron energy = -123.03846222090917
7602
Two-electron (AA) energy = 14.44628045608094
7603
Two-electron (BB) energy = 14.44628045608094
7604
Two-electron (AB) energy = 23.40509297711451
7605
Two-electron energy = 37.85137343319546
7440
Nuclear Rep. energy (chkpt) = 9.16418591376874
7441
SCF energy (chkpt) = -76.02290286219412
7443
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
7444
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
7445
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
7446
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
7447
Total: 0.043 (MW) / 0.341 (MB)
7449
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
7450
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
7451
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
7452
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
7453
Total: 0.011 (MW) / 0.086 (MB)
7455
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
7456
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
7457
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
7458
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
7459
Total: 0.003 (MW) / 0.022 (MB)
7462
Sorting File: A <ij|kl> nbuckets = 1
7463
Sorting File: B(+) <ab|cd> nbuckets = 1
7464
Sorting File: C <ia|jb> nbuckets = 1
7465
Sorting File: D <ij|ab> nbuckets = 1
7466
Sorting File: E <ai|jk> nbuckets = 1
7467
Sorting File: F <ia|bc> nbuckets = 1
7468
One-electron energy = -123.03846219980561
7469
Two-electron (AA) energy = 14.44628045208792
7470
Two-electron (BB) energy = 14.44628045208792
7471
Two-electron (AB) energy = 23.40509297175485
7472
Two-electron energy = 37.85137342384277
7606
7473
Frozen-core energy (transqt) = 0.00000000000000
7607
Reference energy = -76.02290286228875
7474
Reference energy = -76.02290286219412
7608
7475
******************************************************************************
7609
tstop called on boromir.chem
7610
Thu Sep 16 15:15:54 2004
7476
tstop called on augustus.chemistry.gatech.edu
7477
Wed Mar 12 18:26:18 2008
7612
user time = 0.05 seconds = 0.00 minutes
7613
system time = 0.04 seconds = 0.00 minutes
7479
user time = 0.02 seconds = 0.00 minutes
7480
system time = 0.02 seconds = 0.00 minutes
7614
7481
total time = 0 seconds = 0.00 minutes
7615
7482
******************************************************************************
7616
tstart called on boromir.chem
7617
Thu Sep 16 15:15:54 2004
7483
tstart called on augustus.chemistry.gatech.edu
7484
Wed Mar 12 18:26:18 2008
7619
7486
**************************
7635
7502
Convergence = 1.0e-07
7639
7505
AO Basis = NONE
7640
7507
Cache Level = 2
7641
7508
Cache Type = LOW
7642
7509
Print Level = 0
7643
7511
# Amps to Print = 10
7644
7512
Print MP2 Amps? = No
7645
7513
Analyze T2 Amps = No
7514
Print Pair Ener = No
7647
7517
Solving CC Amplitude Equations
7648
7518
------------------------------
7649
7519
Iter Energy RMS T1Diag D1Diag New D1Diag
7650
7520
---- --------------------- --------- ---------- ---------- ----------
7651
0 -0.199545688131545 0.000e+00 0.000000 0.000000 0.000000
7652
1 -0.203917095518755 2.691e-02 0.004421 0.008677 0.008677
7653
2 -0.207762134850939 9.544e-03 0.005053 0.010066 0.010066
7654
3 -0.208259654949230 2.686e-03 0.005560 0.011571 0.011571
7655
4 -0.208264254485111 6.197e-04 0.005610 0.011868 0.011868
7656
5 -0.208278247480768 1.947e-04 0.005646 0.012050 0.012050
7657
6 -0.208274626336245 6.131e-05 0.005659 0.012117 0.012117
7658
7 -0.208274072321844 1.504e-05 0.005662 0.012135 0.012135
7659
8 -0.208274063691730 2.792e-06 0.005663 0.012137 0.012137
7660
9 -0.208273990613637 6.578e-07 0.005663 0.012138 0.012138
7661
10 -0.208274009506855 1.387e-07 0.005663 0.012138 0.012138
7662
11 -0.208274008267693 2.710e-08 0.005663 0.012138 0.012138
7521
0 -0.199545688227201 0.000e+00 0.000000 0.000000 0.000000
7522
1 -0.203917095597659 2.691e-02 0.004421 0.008677 0.008677
7523
2 -0.207762134940889 9.544e-03 0.005053 0.010066 0.010066
7524
3 -0.208259655042171 2.686e-03 0.005560 0.011571 0.011571
7525
4 -0.208264254578021 6.197e-04 0.005610 0.011868 0.011868
7526
5 -0.208278247573785 1.947e-04 0.005646 0.012050 0.012050
7527
6 -0.208274626429224 6.131e-05 0.005659 0.012117 0.012117
7528
7 -0.208274072414822 1.504e-05 0.005662 0.012135 0.012135
7529
8 -0.208274063784707 2.792e-06 0.005663 0.012137 0.012137
7530
9 -0.208273990706614 6.578e-07 0.005663 0.012138 0.012138
7531
10 -0.208274009599832 1.387e-07 0.005663 0.012138 0.012138
7532
11 -0.208274008360670 2.710e-08 0.005663 0.012138 0.012138
7664
7534
Iterations converged.
7667
7537
Largest TIA Amplitudes:
7677
7547
2 1 -0.0022644309
7679
7549
Largest TIjAb Amplitudes:
7680
7550
3 3 11 11 -0.0518780532
7681
4 4 14 14 -0.0380361472
7682
2 2 2 2 -0.0289771758
7551
4 4 14 14 -0.0380361474
7552
2 2 2 2 -0.0289771759
7683
7553
4 4 15 15 -0.0286566833
7684
7554
3 4 11 16 -0.0248045136
7685
7555
4 3 16 11 -0.0248045136
7686
2 3 2 11 0.0246855792
7687
3 2 11 2 0.0246855792
7688
4 4 16 16 -0.0246708381
7689
3 4 11 14 0.0242195397
7556
2 3 2 11 0.0246855793
7557
3 2 11 2 0.0246855793
7558
4 4 16 16 -0.0246708380
7559
3 4 11 14 -0.0242195397
7691
SCF energy (chkpt) = -76.022902862288745
7692
Reference energy (file100) = -76.022902862288745
7693
MP2 correlation energy = -0.199545688131545
7694
Total MP2 energy = -76.222448550420296
7695
CCSD correlation energy = -0.208274008267693
7696
Total CCSD energy = -76.231176870556439
7561
SCF energy (chkpt) = -76.022902862194115
7562
Reference energy (file100) = -76.022902862194115
7563
MP2 correlation energy = -0.199545688227201
7564
* MP2 total energy = -76.222448550421319
7565
CCSD correlation energy = -0.208274008360670
7566
* CCSD total energy = -76.231176870554791
7698
7568
******************************************************************************
7699
tstop called on boromir.chem
7700
Thu Sep 16 15:15:55 2004
7569
tstop called on augustus.chemistry.gatech.edu
7570
Wed Mar 12 18:26:19 2008
7702
user time = 0.44 seconds = 0.01 minutes
7703
system time = 0.27 seconds = 0.00 minutes
7572
user time = 0.18 seconds = 0.00 minutes
7573
system time = 0.10 seconds = 0.00 minutes
7704
7574
total time = 1 seconds = 0.02 minutes
7706
7576
******* OPTKING: --energy_save
7708
Cartesian geometry and possibly gradient in a.u. with masses
7709
8.0 15.99491462 0.0000000000 0.0000000000 -0.1252871101
7710
1.0 1.00782503 0.0000000000 1.4289292446 0.9941986780
7711
1.0 1.00782503 0.0000000000 -1.4289292446 0.9941986780
7578
Cartesian geometry in a.u. with masses
7579
8.0 15.99491462 0.0000000000 0.0000000000 -0.1252871104
7580
1.0 1.00782503 0.0000000000 1.4289292455 0.9941986803
7581
1.0 1.00782503 0.0000000000 -1.4289292455 0.9941986803
7713
7583
Simple Internal Coordinates and Values
7715
7585
(1 1 2) (0.96058239)
7716
7586
(2 1 3) (0.96058239)
7718
(3 2 1 3) (103.84659028)
7588
(3 2 1 3) (103.84659019)
7720
7590
Energy written: -76.2311768706
7721
7591
Deleting CC binary files
7735
1 0.0000000 -0.0000000 -0.1244224
7605
1 0.0000000 0.0000000 -0.1244224
7736
7606
2 0.0000000 1.4337387 0.9873370
7737
7607
3 0.0000000 -1.4337387 0.9873370
7739
7609
******** OPTKING execution completed ********
7741
7611
******************************************************************************
7742
tstart called on boromir.chem
7743
Thu Sep 16 15:15:55 2004
7612
tstart called on augustus.chemistry.gatech.edu
7613
Wed Mar 12 18:26:19 2008
7746
7616
-Geometry before Center-of-Mass shift (a.u.):
7748
7618
------------ ----------------- ----------------- -----------------
7749
OXYGEN 0.000000000000 -0.000000000000 -0.124422419219
7750
HYDROGEN 0.000000000000 1.433738660566 0.987337042191
7751
HYDROGEN 0.000000000000 -1.433738660566 0.987337042191
7619
OXYGEN 0.000000000000 0.000000000000 -0.124422419526
7620
HYDROGEN 0.000000000000 1.433738661516 0.987337044500
7621
HYDROGEN 0.000000000000 -1.433738661516 0.987337044500
7754
7624
-Rotational constants (cm-1) :
7816
7686
-Unique atoms in the canonical coordinate system (a.u.):
7818
7688
------------ ----------------- ----------------- -----------------
7819
OXYGEN 0.000000000000 0.000000000000 -0.124422419219
7820
HYDROGEN 0.000000000000 1.433738660566 0.987337042191
7689
OXYGEN 0.000000000000 0.000000000000 -0.124422419526
7690
HYDROGEN 0.000000000000 1.433738661516 0.987337044500
7823
7693
-Geometry in the canonical coordinate system (a.u.):
7825
7695
------------ ----------------- ----------------- -----------------
7826
OXYGEN 0.000000000000 0.000000000000 -0.124422419219
7827
HYDROGEN 0.000000000000 1.433738660566 0.987337042191
7828
HYDROGEN 0.000000000000 -1.433738660566 0.987337042191
7696
OXYGEN 0.000000000000 0.000000000000 -0.124422419526
7697
HYDROGEN 0.000000000000 1.433738661516 0.987337044500
7698
HYDROGEN 0.000000000000 -1.433738661516 0.987337044500
7831
7701
-Geometry in the canonical coordinate system (Angstrom):
7833
7703
------------ ----------------- ----------------- -----------------
7834
OXYGEN 0.000000000000 0.000000000000 -0.065841513516
7835
HYDROGEN 0.000000000000 0.758701880184 0.522476299822
7836
HYDROGEN 0.000000000000 -0.758701880184 0.522476299822
7704
OXYGEN 0.000000000000 0.000000000000 -0.065841513679
7705
HYDROGEN 0.000000000000 0.758701880686 0.522476301044
7706
HYDROGEN 0.000000000000 -0.758701880686 0.522476301044
7839
7709
-Geometry in the reference coordinate system (a.u.):
7841
7711
------------ ----------------- ----------------- -----------------
7842
OXYGEN 0.000000000000 0.000000000000 -0.124422419219
7843
HYDROGEN 0.000000000000 1.433738660566 0.987337042191
7844
HYDROGEN 0.000000000000 -1.433738660566 0.987337042191
7712
OXYGEN 0.000000000000 0.000000000000 -0.124422419526
7713
HYDROGEN 0.000000000000 1.433738661516 0.987337044500
7714
HYDROGEN 0.000000000000 -1.433738661516 0.987337044500
7847
7717
--------------------------------------------------------------------------
7849
Nuclear Repulsion Energy (a.u.) = 9.167659010063
7719
Nuclear Repulsion Energy (a.u.) = 9.167658998393
7851
7721
-The Interatomic Distances in angstroms:
7958
7830
iter total energy delta E delta P diiser
7959
7831
1 -76.0229718867 8.519063e+01 0.000000e+00 0.000000e+00
7960
2 -76.0229755657 3.678967e-06 3.517323e-05 8.016475e-04
7961
3 -76.0229758081 2.424294e-07 9.332878e-06 2.398738e-04
7962
4 -76.0229758355 2.734365e-08 2.501796e-06 7.334812e-05
7963
5 -76.0229758391 3.644402e-09 1.276303e-06 2.560550e-05
7964
6 -76.0229758393 1.668781e-10 3.556215e-07 4.745994e-06
7965
7 -76.0229758393 3.154810e-12 4.262536e-08 4.914542e-07
7966
8 -76.0229758393 1.563194e-13 7.136363e-09 1.340401e-07
7967
9 -76.0229758393 -1.421085e-14 1.307880e-09 2.400221e-08
7968
10 -76.0229758393 1.421085e-14 2.487826e-10 4.095000e-09
7969
11 -76.0229758393 0.000000e+00 3.549836e-11 1.498354e-09
7832
2 -76.0229755656 3.678967e-06 4.436883e-05 8.016475e-04
7833
3 -76.0229758081 2.424294e-07 1.112644e-05 2.398738e-04
7834
4 -76.0229758354 2.734360e-08 3.022044e-06 7.334812e-05
7835
5 -76.0229758390 3.644388e-09 1.550653e-06 2.560550e-05
7836
6 -76.0229758392 1.668923e-10 4.393998e-07 4.745994e-06
7837
7 -76.0229758392 3.097966e-12 5.127647e-08 4.914542e-07
7838
8 -76.0229758392 1.847411e-13 8.497424e-09 1.340401e-07
7839
9 -76.0229758392 -1.421085e-14 1.594118e-09 2.400221e-08
7840
10 -76.0229758392 5.684342e-14 3.077475e-10 4.095001e-09
7841
11 -76.0229758392 -1.421085e-14 3.731149e-11 1.498353e-09
7971
7843
Correcting phases of orbitals.
7987
7859
7B2 3.922691 12A1 4.106526
7990
SCF total energy = -76.022975839301
7991
kinetic energy = 75.799411655950
7992
nuc. attr. energy = -198.846190437150
7993
elec. rep. energy = 47.023802941898
7994
potential energy = -151.822387495252
7995
virial theorem = 1.997059255036
7862
* SCF total energy = -76.022975839211
7863
kinetic energy = 75.799411651291
7864
nuc. attr. energy = -198.846190411371
7865
elec. rep. energy = 47.023802920870
7866
potential energy = -151.822387490501
7867
virial theorem = 1.997059254976
7996
7868
wavefunction norm = 1.000000000000
7997
7869
******************************************************************************
7998
tstop called on boromir.chem
7999
Thu Sep 16 15:15:55 2004
7870
tstop called on augustus.chemistry.gatech.edu
7871
Wed Mar 12 18:26:20 2008
8001
user time = 0.02 seconds = 0.00 minutes
8002
system time = 0.01 seconds = 0.00 minutes
7873
user time = 0.01 seconds = 0.00 minutes
7874
system time = 0.00 seconds = 0.00 minutes
8003
7875
total time = 0 seconds = 0.00 minutes
8004
7876
******************************************************************************
8005
tstart called on boromir.chem
8006
Thu Sep 16 15:15:55 2004
7877
tstart called on augustus.chemistry.gatech.edu
7878
Wed Mar 12 18:26:20 2008
8009
7881
**************************************************
8010
* TRANSQT: Program to transform integrals from *
7882
* TRANSQT2: Program to transform integrals from *
8011
7883
* the SO basis to the MO basis. *
8013
7885
* Daniel, David, & Justin *
8015
7886
**************************************************
8018
7890
-----------------
8020
Reference orbitals = RHF
8024
Delete Restricted Docc = No
8026
Memory (Mbytes) = 256.0
8028
First Tmp File = 150
8030
Source TEI File = 33
8039
Frozen Core OEI file = 35
8040
Sorted TEI file = 72
8041
Delete TEI source file = Yes
8042
Add TPDM Ref Part = No
8043
Do Bare OEI tranform = Yes
8044
Do FZC OEI tranform = Yes
8049
Print Sorted TE Ints = No
8050
Print Sorted OE Ints = No
8052
Check C Orthonormality = No
8055
Semicanonical orbitals = No
8058
Chkpt File Parameters:
8060
Number of irreps = 4
8064
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
8065
----- ----- ----- ------ ------ ------ ------ ------
8071
Nuclear Repulsion Energy = 9.1676590101
8072
Total SCF Energy = -76.0229758393
8074
Reading one-electron integrals...done.
8076
Pre-sorting two-electron ints...
8079
Frozen core energy = 0.000000000000000
8080
Transforming two-electron ints...
8082
Sorting half-transformed integrals...
8083
Finished half-transform...
8084
Working on second half...
8086
Transformation finished.
8087
Two-electron integrals written to file72.
8089
Transforming one-electron integrals...
8090
One-electron integrals written to file 35.
8091
Frozen-core operator written to file 35.
8092
******************************************************************************
8093
tstop called on boromir.chem
8094
Thu Sep 16 15:15:57 2004
8096
user time = 0.19 seconds = 0.00 minutes
8097
system time = 1.46 seconds = 0.02 minutes
8098
total time = 2 seconds = 0.03 minutes
8099
******************************************************************************
8100
tstart called on boromir.chem
8101
Thu Sep 16 15:15:57 2004
7891
Wave function = CCSD
7897
Delete TEI File = Yes
7898
Memory (Mbytes) = 256.0
7902
--------------------
7903
Number of irreps = 4
7906
Number of active MOs = 25
7908
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
7909
----- ----- ------ ------ ------ ------ ------
7915
Nuclear Rep. energy (chkpt) = 9.16765899839300
7916
SCF energy (chkpt) = -76.02297583921059
7918
Presorting SO-basis two-electron integrals.
7919
Sorting File: SO Ints (pq,rs) nbuckets = 1
7920
Frozen-core energy = 0.000000000000000
7921
Starting first half-transformation.
7922
Sorting half-transformed integrals.
7923
Starting second half-transformation.
7924
Two-electron integral transformation complete.
7925
******************************************************************************
7926
tstop called on augustus.chemistry.gatech.edu
7927
Wed Mar 12 18:26:20 2008
7929
user time = 0.01 seconds = 0.00 minutes
7930
system time = 0.02 seconds = 0.00 minutes
7931
total time = 0 seconds = 0.00 minutes
7932
******************************************************************************
7933
tstart called on augustus.chemistry.gatech.edu
7934
Wed Mar 12 18:26:20 2008
8104
7937
**************************
8137
Nuclear Rep. energy (chkpt) = 9.16765901006303
8138
SCF energy (chkpt) = -76.02297583930138
8140
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
8141
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
8142
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
8144
One-electron energy = -123.04677878119919
8145
Two-electron (AA) energy = 14.44835342085699
8146
Two-electron (BB) energy = 14.44835342085699
8147
Two-electron (AB) energy = 23.40779051097779
8148
Two-electron energy = 37.85614393183478
7970
Nuclear Rep. energy (chkpt) = 9.16765899839300
7971
SCF energy (chkpt) = -76.02297583921059
7973
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
7974
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
7975
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
7976
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
7977
Total: 0.043 (MW) / 0.341 (MB)
7979
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
7980
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
7981
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
7982
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
7983
Total: 0.011 (MW) / 0.086 (MB)
7985
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
7986
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
7987
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
7988
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
7989
Total: 0.003 (MW) / 0.022 (MB)
7992
Sorting File: A <ij|kl> nbuckets = 1
7993
Sorting File: B(+) <ab|cd> nbuckets = 1
7994
Sorting File: C <ia|jb> nbuckets = 1
7995
Sorting File: D <ij|ab> nbuckets = 1
7996
Sorting File: E <ai|jk> nbuckets = 1
7997
Sorting File: F <ia|bc> nbuckets = 1
7998
One-electron energy = -123.04677876008047
7999
Two-electron (AA) energy = 14.44835341686136
8000
Two-electron (BB) energy = 14.44835341686136
8001
Two-electron (AB) energy = 23.40779050561551
8002
Two-electron energy = 37.85614392247687
8149
8003
Frozen-core energy (transqt) = 0.00000000000000
8150
Reference energy = -76.02297583930138
8004
Reference energy = -76.02297583921060
8151
8005
******************************************************************************
8152
tstop called on boromir.chem
8153
Thu Sep 16 15:15:57 2004
8006
tstop called on augustus.chemistry.gatech.edu
8007
Wed Mar 12 18:26:20 2008
8155
user time = 0.07 seconds = 0.00 minutes
8009
user time = 0.02 seconds = 0.00 minutes
8156
8010
system time = 0.02 seconds = 0.00 minutes
8157
8011
total time = 0 seconds = 0.00 minutes
8158
8012
******************************************************************************
8159
tstart called on boromir.chem
8160
Thu Sep 16 15:15:57 2004
8013
tstart called on augustus.chemistry.gatech.edu
8014
Wed Mar 12 18:26:20 2008
8162
8016
**************************
8178
8032
Convergence = 1.0e-07
8182
8035
AO Basis = NONE
8183
8037
Cache Level = 2
8184
8038
Cache Type = LOW
8185
8039
Print Level = 0
8186
8041
# Amps to Print = 10
8187
8042
Print MP2 Amps? = No
8188
8043
Analyze T2 Amps = No
8044
Print Pair Ener = No
8190
8047
Solving CC Amplitude Equations
8191
8048
------------------------------
8192
8049
Iter Energy RMS T1Diag D1Diag New D1Diag
8193
8050
---- --------------------- --------- ---------- ---------- ----------
8194
0 -0.199465083111072 0.000e+00 0.000000 0.000000 0.000000
8195
1 -0.203852468037614 2.688e-02 0.004409 0.008653 0.008653
8196
2 -0.207691168304439 9.524e-03 0.005042 0.010052 0.010052
8197
3 -0.208185561968381 2.676e-03 0.005546 0.011555 0.011555
8198
4 -0.208190311360272 6.189e-04 0.005597 0.011855 0.011855
8199
5 -0.208204215266643 1.951e-04 0.005633 0.012038 0.012038
8200
6 -0.208200572141343 6.151e-05 0.005646 0.012105 0.012105
8201
7 -0.208200015205705 1.505e-05 0.005649 0.012123 0.012123
8202
8 -0.208200007133104 2.788e-06 0.005650 0.012126 0.012126
8203
9 -0.208199934144445 6.552e-07 0.005650 0.012126 0.012126
8204
10 -0.208199952965812 1.381e-07 0.005650 0.012126 0.012126
8205
11 -0.208199951724643 2.703e-08 0.005650 0.012126 0.012126
8051
0 -0.199465083206312 0.000e+00 0.000000 0.000000 0.000000
8052
1 -0.203852468116243 2.688e-02 0.004409 0.008653 0.008653
8053
2 -0.207691168394085 9.524e-03 0.005042 0.010052 0.010052
8054
3 -0.208185562060987 2.676e-03 0.005546 0.011555 0.011555
8055
4 -0.208190311452848 6.189e-04 0.005597 0.011855 0.011855
8056
5 -0.208204215359326 1.951e-04 0.005633 0.012038 0.012038
8057
6 -0.208200572233987 6.151e-05 0.005646 0.012105 0.012105
8058
7 -0.208200015298348 1.505e-05 0.005649 0.012123 0.012123
8059
8 -0.208200007225746 2.788e-06 0.005650 0.012126 0.012126
8060
9 -0.208199934237085 6.552e-07 0.005650 0.012126 0.012126
8061
10 -0.208199953058453 1.381e-07 0.005650 0.012126 0.012126
8062
11 -0.208199951817284 2.703e-08 0.005650 0.012126 0.012126
8207
8064
Iterations converged.
8210
8067
Largest TIA Amplitudes:
8212
8069
3 11 0.0065368644
8215
8072
4 16 -0.0045814362
8220
8077
2 1 -0.0022423523
8222
8079
Largest TIjAb Amplitudes:
8223
8080
3 3 11 11 -0.0518812005
8224
4 4 14 14 -0.0378187660
8225
2 2 2 2 -0.0299904201
8081
4 4 14 14 -0.0378187661
8082
2 2 2 2 -0.0299904202
8226
8083
4 4 15 15 -0.0286532634
8227
2 3 2 11 0.0252817680
8228
3 2 11 2 0.0252817680
8084
2 3 2 11 0.0252817681
8085
3 2 11 2 0.0252817681
8229
8086
3 4 11 16 -0.0247670728
8230
8087
4 3 16 11 -0.0247670728
8231
8088
4 4 16 16 -0.0246181541
8232
3 4 11 14 0.0241900478
8089
3 4 11 14 -0.0241900478
8234
SCF energy (chkpt) = -76.022975839301381
8235
Reference energy (file100) = -76.022975839301381
8236
MP2 correlation energy = -0.199465083111072
8237
Total MP2 energy = -76.222440922412460
8238
CCSD correlation energy = -0.208199951724643
8239
Total CCSD energy = -76.231175791026018
8091
SCF energy (chkpt) = -76.022975839210588
8092
Reference energy (file100) = -76.022975839210602
8093
MP2 correlation energy = -0.199465083206312
8094
* MP2 total energy = -76.222440922416908
8095
CCSD correlation energy = -0.208199951817284
8096
* CCSD total energy = -76.231175791027880
8241
8098
******************************************************************************
8242
tstop called on boromir.chem
8243
Thu Sep 16 15:15:58 2004
8099
tstop called on augustus.chemistry.gatech.edu
8100
Wed Mar 12 18:26:21 2008
8245
user time = 0.39 seconds = 0.01 minutes
8246
system time = 0.32 seconds = 0.01 minutes
8102
user time = 0.18 seconds = 0.00 minutes
8103
system time = 0.10 seconds = 0.00 minutes
8247
8104
total time = 1 seconds = 0.02 minutes
8249
8106
******* OPTKING: --energy_save
8251
Cartesian geometry and possibly gradient in a.u. with masses
8252
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244224192
8253
1.0 1.00782503 0.0000000000 1.4337386606 0.9873370422
8254
1.0 1.00782503 0.0000000000 -1.4337386606 0.9873370422
8108
Cartesian geometry in a.u. with masses
8109
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244224195
8110
1.0 1.00782503 0.0000000000 1.4337386615 0.9873370445
8111
1.0 1.00782503 0.0000000000 -1.4337386615 0.9873370445
8256
8113
Simple Internal Coordinates and Values
8258
8115
(1 1 2) (0.96007624)
8259
8116
(2 1 3) (0.96007624)
8261
(3 2 1 3) (104.41807836)
8118
(3 2 1 3) (104.41807826)
8263
8120
Energy written: -76.2311757910
8264
8121
Deleting CC binary files
8305
8162
------------------------------------------------------
8307
8164
Cartesian geometry and possibly gradient in a.u. with masses
8308
8.0 15.99491462 0.0000000000 0.0000000000 -0.1248550476
8309
1.0 1.00782503 0.0000000000 1.4313391357 0.9907701051
8310
1.0 1.00782503 0.0000000000 -1.4313391357 0.9907701051
8311
-0.0000000000 -0.0000000000 0.0000681637
8312
-0.0000000000 0.0000574783 -0.0000340819
8313
-0.0000000000 -0.0000574783 -0.0000340819
8314
Searching for geometrical constraints...
8165
8.0 15.99491462 0.0000000000 0.0000000000 -0.1248550479
8166
1.0 1.00782503 0.0000000000 1.4313391366 0.9907701074
8167
1.0 1.00782503 0.0000000000 -1.4313391366 0.9907701074
8168
-0.0000000000 -0.0000000000 0.0000681664
8169
-0.0000000000 0.0000574758 -0.0000340832
8170
-0.0000000000 -0.0000574758 -0.0000340832
8172
Searching for geometrical constraints...none found.
8315
8174
Simple Internal Coordinates and Values
8317
8176
(1 1 2) (0.96032932)
8318
8177
(2 1 3) (0.96032932)
8320
(3 2 1 3) (104.13233432)
8179
(3 2 1 3) (104.13233423)
8322
8181
** Taking normal optimization step. **
8343
8202
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
8344
8203
Value Force Displacement New Value
8345
1 -1.48472058 0.00031859 0.00005657 -1.48466400
8346
2 1.71557630 -0.00047065 -0.00065510 1.71492120
8347
MAX force: 0.0004706476 RMS force: 0.0004018778
8204
1 -1.48472058 0.00031856 0.00005657 -1.48466401
8205
2 1.71557630 -0.00047065 -0.00065509 1.71492120
8206
MAX force: 0.0004706461 RMS force: 0.0004018639
8349
8208
Back-transformation to cartesian coordinates...
8350
8209
Iter RMS Delta(dx) RMS Delta(dq)
8351
2 0.000139375091 0.000000051991
8352
3 0.000000023406 0.000000000000
8210
2 0.000139374368 0.000000051991
8211
3 0.000000023405 0.000000000000
8353
8212
Convergence to displaced geometry took 3 iterations.
8355
8214
New Cartesian Geometry in a.u.
8356
8.0 0.0000000000 0.0000000000 -0.1249068230
8357
1.0 0.0000000000 1.4309622695 0.9911809620
8358
1.0 0.0000000000 -1.4309622695 0.9911809620
8215
8.0 0.0000000000 0.0000000000 -0.1249068234
8216
1.0 0.0000000000 1.4309622757 0.9911809652
8217
1.0 0.0000000000 -1.4309622757 0.9911809652
8360
8219
Geometry written to chkpt
8362
8221
******** OPTKING execution completed ********
8364
8223
******************************************************************************
8365
tstart called on boromir.chem
8366
Thu Sep 16 15:15:58 2004
8224
tstart called on augustus.chemistry.gatech.edu
8225
Wed Mar 12 18:26:22 2008
8368
8227
--------------------------------------------
8369
8228
CINTS: An integrals program written in C
8392
8251
Wrote 13617 two-electron integrals to IWL file 33
8394
8253
******************************************************************************
8395
tstop called on boromir.chem
8396
Thu Sep 16 15:15:58 2004
8254
tstop called on augustus.chemistry.gatech.edu
8255
Wed Mar 12 18:26:22 2008
8398
user time = 0.04 seconds = 0.00 minutes
8399
system time = 0.02 seconds = 0.00 minutes
8257
user time = 0.01 seconds = 0.00 minutes
8258
system time = 0.00 seconds = 0.00 minutes
8400
8259
total time = 0 seconds = 0.00 minutes
8401
8260
******************************************************************************
8402
tstart called on boromir.chem
8403
Thu Sep 16 15:15:58 2004
8261
tstart called on augustus.chemistry.gatech.edu
8262
Wed Mar 12 18:26:22 2008
8406
8265
------------------------------------------
8450
8311
wrote 6516 integrals to file92
8452
8313
iter total energy delta E delta P diiser
8453
1 -76.0229395159 8.518901e+01 0.000000e+00 0.000000e+00
8454
2 -76.0229395303 1.443844e-08 2.166837e-06 5.105811e-05
8455
3 -76.0229395311 7.588170e-10 5.060531e-07 1.232005e-05
8456
4 -76.0229395311 3.305445e-11 1.026240e-07 2.611763e-06
8457
5 -76.0229395311 6.863843e-12 4.436447e-08 1.401365e-06
8458
6 -76.0229395311 5.542233e-13 1.831795e-08 3.081495e-07
8459
7 -76.0229395311 5.684342e-14 5.231907e-09 6.154154e-08
8460
8 -76.0229395311 0.000000e+00 3.867719e-10 7.410293e-09
8461
9 -76.0229395311 2.842171e-14 1.126010e-10 2.029191e-09
8462
10 -76.0229395311 0.000000e+00 1.097098e-11 2.571658e-10
8314
1 -76.0229395156 8.518901e+01 0.000000e+00 0.000000e+00
8315
2 -76.0229395301 1.443840e-08 2.723450e-06 5.105801e-05
8316
3 -76.0229395308 7.588312e-10 6.269108e-07 1.232026e-05
8317
4 -76.0229395309 3.313971e-11 1.262359e-07 2.611898e-06
8318
5 -76.0229395309 6.792789e-12 5.188147e-08 1.401410e-06
8319
6 -76.0229395309 5.968559e-13 2.276910e-08 3.081513e-07
8320
7 -76.0229395309 2.842171e-14 6.421850e-09 6.154054e-08
8321
8 -76.0229395309 0.000000e+00 4.577515e-10 7.410385e-09
8322
9 -76.0229395309 1.421085e-14 1.363389e-10 2.029184e-09
8323
10 -76.0229395309 -1.421085e-14 1.347130e-11 2.571694e-10
8464
8325
Correcting phases of orbitals.
8480
8341
7B2 3.923510 12A1 4.104824
8483
SCF total energy = -76.022939531128
8484
kinetic energy = 75.799019055856
8485
nuc. attr. energy = -198.841769381871
8486
elec. rep. energy = 47.019810794887
8487
potential energy = -151.821958586984
8488
virial theorem = 1.997054566994
8344
* SCF total energy = -76.022939530870
8345
kinetic energy = 75.799019041183
8346
nuc. attr. energy = -198.841769303214
8347
elec. rep. energy = 47.019810731161
8348
potential energy = -151.821958572054
8349
virial theorem = 1.997054566805
8489
8350
wavefunction norm = 1.000000000000
8490
8351
******************************************************************************
8491
tstop called on boromir.chem
8492
Thu Sep 16 15:15:58 2004
8352
tstop called on augustus.chemistry.gatech.edu
8353
Wed Mar 12 18:26:22 2008
8494
user time = 0.00 seconds = 0.00 minutes
8495
system time = 0.02 seconds = 0.00 minutes
8355
user time = 0.01 seconds = 0.00 minutes
8356
system time = 0.00 seconds = 0.00 minutes
8496
8357
total time = 0 seconds = 0.00 minutes
8497
8358
******************************************************************************
8498
tstart called on boromir.chem
8499
Thu Sep 16 15:15:58 2004
8359
tstart called on augustus.chemistry.gatech.edu
8360
Wed Mar 12 18:26:22 2008
8502
8363
**************************************************
8503
* TRANSQT: Program to transform integrals from *
8364
* TRANSQT2: Program to transform integrals from *
8504
8365
* the SO basis to the MO basis. *
8506
8367
* Daniel, David, & Justin *
8508
8368
**************************************************
8511
8372
-----------------
8513
Reference orbitals = RHF
8517
Delete Restricted Docc = No
8519
Memory (Mbytes) = 256.0
8521
First Tmp File = 150
8523
Source TEI File = 33
8532
Frozen Core OEI file = 35
8533
Sorted TEI file = 72
8534
Delete TEI source file = Yes
8535
Add TPDM Ref Part = No
8536
Do Bare OEI tranform = Yes
8537
Do FZC OEI tranform = Yes
8542
Print Sorted TE Ints = No
8543
Print Sorted OE Ints = No
8545
Check C Orthonormality = No
8548
Semicanonical orbitals = No
8551
Chkpt File Parameters:
8553
Number of irreps = 4
8557
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
8558
----- ----- ----- ------ ------ ------ ------ ------
8564
Nuclear Repulsion Energy = 9.1660735019
8565
Total SCF Energy = -76.0229395311
8567
Reading one-electron integrals...done.
8569
Pre-sorting two-electron ints...
8572
Frozen core energy = 0.000000000000000
8573
Transforming two-electron ints...
8575
Sorting half-transformed integrals...
8576
Finished half-transform...
8577
Working on second half...
8579
Transformation finished.
8580
Two-electron integrals written to file72.
8582
Transforming one-electron integrals...
8583
One-electron integrals written to file 35.
8584
Frozen-core operator written to file 35.
8585
******************************************************************************
8586
tstop called on boromir.chem
8587
Thu Sep 16 15:16:00 2004
8589
user time = 0.23 seconds = 0.00 minutes
8590
system time = 1.43 seconds = 0.02 minutes
8591
total time = 2 seconds = 0.03 minutes
8592
******************************************************************************
8593
tstart called on boromir.chem
8594
Thu Sep 16 15:16:00 2004
8373
Wave function = CCSD
8379
Delete TEI File = Yes
8380
Memory (Mbytes) = 256.0
8384
--------------------
8385
Number of irreps = 4
8388
Number of active MOs = 25
8390
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
8391
----- ----- ------ ------ ------ ------ ------
8397
Nuclear Rep. energy (chkpt) = 9.16607346587520
8398
SCF energy (chkpt) = -76.02293953087047
8400
Presorting SO-basis two-electron integrals.
8401
Sorting File: SO Ints (pq,rs) nbuckets = 1
8402
Frozen-core energy = 0.000000000000000
8403
Starting first half-transformation.
8404
Sorting half-transformed integrals.
8405
Starting second half-transformation.
8406
Two-electron integral transformation complete.
8407
******************************************************************************
8408
tstop called on augustus.chemistry.gatech.edu
8409
Wed Mar 12 18:26:22 2008
8411
user time = 0.02 seconds = 0.00 minutes
8412
system time = 0.01 seconds = 0.00 minutes
8413
total time = 0 seconds = 0.00 minutes
8414
******************************************************************************
8415
tstart called on augustus.chemistry.gatech.edu
8416
Wed Mar 12 18:26:22 2008
8597
8419
**************************
8630
Nuclear Rep. energy (chkpt) = 9.16607350194912
8631
SCF energy (chkpt) = -76.02293953112782
8633
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
8634
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
8635
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
8637
One-electron energy = -123.04275032601497
8638
Two-electron (AA) energy = 14.44730483425060
8639
Two-electron (BB) energy = 14.44730483425060
8640
Two-electron (AB) energy = 23.40643245868744
8641
Two-electron energy = 37.85373729293804
8452
Nuclear Rep. energy (chkpt) = 9.16607346587520
8453
SCF energy (chkpt) = -76.02293953087047
8455
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
8456
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
8457
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
8458
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
8459
Total: 0.043 (MW) / 0.341 (MB)
8461
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
8462
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
8463
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
8464
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
8465
Total: 0.011 (MW) / 0.086 (MB)
8467
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
8468
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
8469
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
8470
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
8471
Total: 0.003 (MW) / 0.022 (MB)
8474
Sorting File: A <ij|kl> nbuckets = 1
8475
Sorting File: B(+) <ab|cd> nbuckets = 1
8476
Sorting File: C <ia|jb> nbuckets = 1
8477
Sorting File: D <ij|ab> nbuckets = 1
8478
Sorting File: E <ai|jk> nbuckets = 1
8479
Sorting File: F <ia|bc> nbuckets = 1
8480
One-electron energy = -123.04275026203109
8481
Two-electron (AA) energy = 14.44730482246744
8482
Two-electron (BB) energy = 14.44730482246744
8483
Two-electron (AB) energy = 23.40643244281798
8484
Two-electron energy = 37.85373726528542
8642
8485
Frozen-core energy (transqt) = 0.00000000000000
8643
Reference energy = -76.02293953112780
8486
Reference energy = -76.02293953087047
8644
8487
******************************************************************************
8645
tstop called on boromir.chem
8646
Thu Sep 16 15:16:00 2004
8488
tstop called on augustus.chemistry.gatech.edu
8489
Wed Mar 12 18:26:23 2008
8648
user time = 0.05 seconds = 0.00 minutes
8649
system time = 0.05 seconds = 0.00 minutes
8650
total time = 0 seconds = 0.00 minutes
8491
user time = 0.02 seconds = 0.00 minutes
8492
system time = 0.01 seconds = 0.00 minutes
8493
total time = 1 seconds = 0.02 minutes
8651
8494
******************************************************************************
8652
tstart called on boromir.chem
8653
Thu Sep 16 15:16:00 2004
8495
tstart called on augustus.chemistry.gatech.edu
8496
Wed Mar 12 18:26:23 2008
8655
8498
**************************
8671
8514
Convergence = 1.0e-07
8675
8517
AO Basis = NONE
8676
8519
Cache Level = 2
8677
8520
Cache Type = LOW
8678
8521
Print Level = 0
8679
8523
# Amps to Print = 10
8680
8524
Print MP2 Amps? = No
8681
8525
Analyze T2 Amps = No
8526
Print Pair Ener = No
8683
8529
Solving CC Amplitude Equations
8684
8530
------------------------------
8685
8531
Iter Energy RMS T1Diag D1Diag New D1Diag
8686
8532
---- --------------------- --------- ---------- ---------- ----------
8687
0 -0.199507689035819 0.000e+00 0.000000 0.000000 0.000000
8688
1 -0.203886570616372 2.690e-02 0.004416 0.008666 0.008666
8689
2 -0.207728511751742 9.535e-03 0.005048 0.010058 0.010058
8690
3 -0.208224582407553 2.681e-03 0.005553 0.011563 0.011563
8691
4 -0.208229247708840 6.192e-04 0.005604 0.011861 0.011861
8692
5 -0.208243198781618 1.948e-04 0.005640 0.012043 0.012043
8693
6 -0.208239569466798 6.138e-05 0.005653 0.012110 0.012110
8694
7 -0.208239014220596 1.504e-05 0.005656 0.012128 0.012128
8695
8 -0.208239005869183 2.789e-06 0.005657 0.012131 0.012131
8696
9 -0.208238932846832 6.565e-07 0.005657 0.012131 0.012131
8697
10 -0.208238951702610 1.384e-07 0.005657 0.012131 0.012131
8698
11 -0.208238950463280 2.706e-08 0.005657 0.012131 0.012131
8533
0 -0.199507689297294 0.000e+00 0.000000 0.000000 0.000000
8534
1 -0.203886570833372 2.690e-02 0.004416 0.008666 0.008666
8535
2 -0.207728512000888 9.535e-03 0.005048 0.010058 0.010058
8536
3 -0.208224582664454 2.681e-03 0.005553 0.011563 0.011563
8537
4 -0.208229247965737 6.192e-04 0.005604 0.011861 0.011861
8538
5 -0.208243199038810 1.948e-04 0.005640 0.012043 0.012043
8539
6 -0.208239569723849 6.138e-05 0.005653 0.012110 0.012110
8540
7 -0.208239014477642 1.504e-05 0.005656 0.012128 0.012128
8541
8 -0.208239006126225 2.789e-06 0.005657 0.012131 0.012131
8542
9 -0.208238933103872 6.565e-07 0.005657 0.012131 0.012131
8543
10 -0.208238951959651 1.384e-07 0.005657 0.012131 0.012131
8544
11 -0.208238950720321 2.706e-08 0.005657 0.012131 0.012131
8700
8546
Iterations converged.
8703
8549
Largest TIA Amplitudes:
8706
8552
4 14 -0.0062476211
8710
8556
2 5 -0.0039399344
8712
8558
1 7 0.0023782555
8713
8559
2 1 -0.0022554226
8715
8561
Largest TIjAb Amplitudes:
8716
8562
3 3 11 11 -0.0518792904
8717
4 4 14 14 -0.0379368678
8718
2 2 2 2 -0.0294095033
8719
4 4 15 15 -0.0286547369
8720
2 3 2 11 -0.0249417204
8721
3 2 11 2 -0.0249417204
8563
4 4 14 14 -0.0379368682
8564
2 2 2 2 -0.0294095045
8565
4 4 15 15 -0.0286547370
8566
2 3 2 11 -0.0249417211
8567
3 2 11 2 -0.0249417211
8722
8568
3 4 11 16 -0.0247884368
8723
8569
4 3 16 11 -0.0247884368
8724
8570
4 4 16 16 -0.0246486143
8725
3 4 11 14 0.0242058602
8571
3 4 11 14 0.0242058603
8727
SCF energy (chkpt) = -76.022939531127818
8728
Reference energy (file100) = -76.022939531127804
8729
MP2 correlation energy = -0.199507689035819
8730
Total MP2 energy = -76.222447220163616
8731
CCSD correlation energy = -0.208238950463280
8732
Total CCSD energy = -76.231178481591087
8573
SCF energy (chkpt) = -76.022939530870474
8574
Reference energy (file100) = -76.022939530870474
8575
MP2 correlation energy = -0.199507689297294
8576
* MP2 total energy = -76.222447220167766
8577
CCSD correlation energy = -0.208238950720321
8578
* CCSD total energy = -76.231178481590788
8734
8580
******************************************************************************
8735
tstop called on boromir.chem
8736
Thu Sep 16 15:16:01 2004
8581
tstop called on augustus.chemistry.gatech.edu
8582
Wed Mar 12 18:26:23 2008
8738
user time = 0.40 seconds = 0.01 minutes
8739
system time = 0.31 seconds = 0.01 minutes
8740
total time = 1 seconds = 0.02 minutes
8584
user time = 0.19 seconds = 0.00 minutes
8585
system time = 0.09 seconds = 0.00 minutes
8586
total time = 0 seconds = 0.00 minutes
8742
8588
******* OPTKING: --disp_irrep --irrep 1
8744
Cartesian geometry and possibly gradient in a.u. with masses
8745
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249068230
8746
1.0 1.00782503 0.0000000000 1.4309622695 0.9911809620
8747
1.0 1.00782503 0.0000000000 -1.4309622695 0.9911809620
8590
Cartesian geometry in a.u. with masses
8591
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249068234
8592
1.0 1.00782503 0.0000000000 1.4309622757 0.9911809652
8593
1.0 1.00782503 0.0000000000 -1.4309622757 0.9911809652
8749
8595
Simple Internal Coordinates and Values
8751
8597
(1 1 2) (0.96032258)
8752
8598
(2 1 3) (0.96032258)
8754
(3 2 1 3) (104.09466431)
8600
(3 2 1 3) (104.09466437)
8756
8602
Symmetry Adapted Internal Coordinates = (
8793
8639
Displaced geometry 2 in a.u.
8795
8.0 0.0000000000 -0.0000000000 -0.1244766953
8796
1.0 0.0000000000 1.4255085235 0.9877677422
8797
1.0 0.0000000000 -1.4255085235 0.9877677422
8641
8.0 0.0000000000 0.0000000000 -0.1244766957
8642
1.0 0.0000000000 1.4255085297 0.9877677454
8643
1.0 0.0000000000 -1.4255085297 0.9877677454
8799
8645
Back-transformation to cartesian coordinates...
8800
8646
Iter RMS Delta(dx) RMS Delta(dq)
8801
2 0.001047944203 0.000002554225
8647
2 0.001047944207 0.000002554225
8802
8648
3 0.000001409891 0.000000000002
8803
8649
4 0.000000000001 0.000000000000
8804
8650
Convergence to displaced geometry took 4 iterations.
8806
8652
Displaced geometry 3 in a.u.
8808
8.0 0.0000000000 -0.0000000000 -0.1253387941
8809
1.0 0.0000000000 1.4285511289 0.9946088090
8810
1.0 0.0000000000 -1.4285511289 0.9946088090
8654
8.0 0.0000000000 0.0000000000 -0.1253387945
8655
1.0 0.0000000000 1.4285511351 0.9946088122
8656
1.0 0.0000000000 -1.4285511351 0.9946088122
8812
8658
Back-transformation to cartesian coordinates...
8813
8659
Iter RMS Delta(dx) RMS Delta(dq)
8814
2 0.001047944203 0.000002552023
8660
2 0.001047944207 0.000002552023
8815
8661
3 0.000001409855 0.000000000002
8816
8662
4 0.000000000001 0.000000000000
8817
8663
Convergence to displaced geometry took 4 iterations.
8819
8665
Displaced geometry 4 in a.u.
8821
8.0 0.0000000000 -0.0000000000 -0.1244742858
8822
1.0 0.0000000000 1.4333630455 0.9877486221
8823
1.0 0.0000000000 -1.4333630455 0.9877486221
8667
8.0 0.0000000000 0.0000000000 -0.1244742862
8668
1.0 0.0000000000 1.4333630517 0.9877486253
8669
1.0 0.0000000000 -1.4333630517 0.9877486253
8824
8670
Produced a total of 4 displacements.
8826
8672
******** OPTKING execution completed ********
8838
1 0.0000000 -0.0000000 -0.1253367
8684
1 0.0000000 0.0000000 -0.1253367
8839
8685
2 0.0000000 1.4364174 0.9945925
8840
8686
3 0.0000000 -1.4364174 0.9945925
8842
8688
******** OPTKING execution completed ********
8844
8690
******************************************************************************
8845
tstart called on boromir.chem
8846
Thu Sep 16 15:16:01 2004
8691
tstart called on augustus.chemistry.gatech.edu
8692
Wed Mar 12 18:26:24 2008
8849
8695
-Geometry before Center-of-Mass shift (a.u.):
8851
8697
------------ ----------------- ----------------- -----------------
8852
OXYGEN 0.000000000000 -0.000000000000 -0.125336736282
8853
HYDROGEN 0.000000000000 1.436417436423 0.994592479841
8854
HYDROGEN 0.000000000000 -1.436417436423 0.994592479841
8698
OXYGEN 0.000000000000 0.000000000000 -0.125336736700
8699
HYDROGEN 0.000000000000 1.436417442632 0.994592483028
8700
HYDROGEN 0.000000000000 -1.436417442632 0.994592483028
8857
8703
-Rotational constants (cm-1) :
8919
8765
-Unique atoms in the canonical coordinate system (a.u.):
8921
8767
------------ ----------------- ----------------- -----------------
8922
OXYGEN 0.000000000000 0.000000000000 -0.125336736282
8923
HYDROGEN 0.000000000000 1.436417436423 0.994592479841
8768
OXYGEN 0.000000000000 0.000000000000 -0.125336736700
8769
HYDROGEN 0.000000000000 1.436417442632 0.994592483028
8926
8772
-Geometry in the canonical coordinate system (a.u.):
8928
8774
------------ ----------------- ----------------- -----------------
8929
OXYGEN 0.000000000000 0.000000000000 -0.125336736282
8930
HYDROGEN 0.000000000000 1.436417436423 0.994592479841
8931
HYDROGEN 0.000000000000 -1.436417436423 0.994592479841
8775
OXYGEN 0.000000000000 0.000000000000 -0.125336736700
8776
HYDROGEN 0.000000000000 1.436417442632 0.994592483028
8777
HYDROGEN 0.000000000000 -1.436417442632 0.994592483028
8934
8780
-Geometry in the canonical coordinate system (Angstrom):
8936
8782
------------ ----------------- ----------------- -----------------
8937
OXYGEN 0.000000000000 0.000000000000 -0.066325349304
8938
HYDROGEN 0.000000000000 0.760119427422 0.526315712358
8939
HYDROGEN 0.000000000000 -0.760119427422 0.526315712358
8783
OXYGEN 0.000000000000 0.000000000000 -0.066325349525
8784
HYDROGEN 0.000000000000 0.760119430708 0.526315714045
8785
HYDROGEN 0.000000000000 -0.760119430708 0.526315714045
8942
8788
-Geometry in the reference coordinate system (a.u.):
8944
8790
------------ ----------------- ----------------- -----------------
8945
OXYGEN 0.000000000000 0.000000000000 -0.125336736282
8946
HYDROGEN 0.000000000000 1.436417436423 0.994592479841
8947
HYDROGEN 0.000000000000 -1.436417436423 0.994592479841
8791
OXYGEN 0.000000000000 0.000000000000 -0.125336736700
8792
HYDROGEN 0.000000000000 1.436417442632 0.994592483028
8793
HYDROGEN 0.000000000000 -1.436417442632 0.994592483028
8950
8796
--------------------------------------------------------------------------
8952
Nuclear Repulsion Energy (a.u.) = 9.132488722818
8798
Nuclear Repulsion Energy (a.u.) = 9.132488687007
8954
8800
-The Interatomic Distances in angstroms:
9001
8847
Wrote 13617 two-electron integrals to IWL file 33
9003
8849
******************************************************************************
9004
tstop called on boromir.chem
9005
Thu Sep 16 15:16:01 2004
8850
tstop called on augustus.chemistry.gatech.edu
8851
Wed Mar 12 18:26:24 2008
9007
user time = 0.03 seconds = 0.00 minutes
9008
system time = 0.03 seconds = 0.00 minutes
8853
user time = 0.02 seconds = 0.00 minutes
8854
system time = 0.00 seconds = 0.00 minutes
9009
8855
total time = 0 seconds = 0.00 minutes
9010
8856
******************************************************************************
9011
tstart called on boromir.chem
9012
Thu Sep 16 15:16:01 2004
8857
tstart called on augustus.chemistry.gatech.edu
8858
Wed Mar 12 18:26:24 2008
9015
8861
------------------------------------------
9059
8907
wrote 6516 integrals to file92
9061
8909
iter total energy delta E delta P diiser
9062
1 -76.0226601097 8.515515e+01 0.000000e+00 0.000000e+00
9063
2 -76.0226700299 9.920199e-06 5.119082e-05 1.232736e-03
9064
3 -76.0226710340 1.004051e-06 1.686975e-05 5.817623e-04
9065
4 -76.0226712530 2.190376e-07 7.555029e-06 1.944906e-04
9066
5 -76.0226712706 1.758038e-08 2.864211e-06 5.239439e-05
9067
6 -76.0226712716 1.004580e-09 8.243798e-07 1.174613e-05
9068
7 -76.0226712716 3.790035e-11 1.605034e-07 1.643805e-06
9069
8 -76.0226712716 7.673862e-13 1.470533e-08 2.717342e-07
9070
9 -76.0226712716 2.842171e-14 3.478209e-09 6.849677e-08
9071
10 -76.0226712716 -2.842171e-14 5.659668e-10 6.675039e-09
9072
11 -76.0226712716 -4.263256e-14 6.255349e-11 2.800332e-09
8910
1 -76.0226601094 8.515515e+01 0.000000e+00 0.000000e+00
8911
2 -76.0226700296 9.920209e-06 6.596667e-05 1.232736e-03
8912
3 -76.0226710337 1.004052e-06 1.829857e-05 5.817626e-04
8913
4 -76.0226712527 2.190378e-07 9.524168e-06 1.944907e-04
8914
5 -76.0226712703 1.758035e-08 3.527814e-06 5.239442e-05
8915
6 -76.0226712713 1.004665e-09 1.009899e-06 1.174614e-05
8916
7 -76.0226712713 3.784351e-11 1.924350e-07 1.643806e-06
8917
8 -76.0226712713 7.531753e-13 1.754272e-08 2.717344e-07
8918
9 -76.0226712713 2.842171e-14 4.268029e-09 6.849681e-08
8919
10 -76.0226712713 0.000000e+00 7.138501e-10 6.675043e-09
8920
11 -76.0226712713 -2.842171e-14 6.601827e-11 2.800332e-09
9074
8922
Correcting phases of orbitals.
9090
8938
7B2 3.918060 12A1 4.102487
9093
SCF total energy = -76.022671271645
9094
kinetic energy = 75.785419717444
9095
nuc. attr. energy = -198.768412454747
9096
elec. rep. energy = 46.960321465658
9097
potential energy = -151.808090989089
9098
virial theorem = 1.996879199978
8941
* SCF total energy = -76.022671271334
8942
kinetic energy = 75.785419702949
8943
nuc. attr. energy = -198.768412376626
8944
elec. rep. energy = 46.960321402343
8945
potential energy = -151.808090974283
8946
virial theorem = 1.996879199791
9099
8947
wavefunction norm = 1.000000000000
9100
8948
******************************************************************************
9101
tstop called on boromir.chem
9102
Thu Sep 16 15:16:01 2004
8949
tstop called on augustus.chemistry.gatech.edu
8950
Wed Mar 12 18:26:24 2008
9104
user time = 0.02 seconds = 0.00 minutes
9105
system time = 0.01 seconds = 0.00 minutes
8952
user time = 0.01 seconds = 0.00 minutes
8953
system time = 0.00 seconds = 0.00 minutes
9106
8954
total time = 0 seconds = 0.00 minutes
9107
8955
******************************************************************************
9108
tstart called on boromir.chem
9109
Thu Sep 16 15:16:01 2004
8956
tstart called on augustus.chemistry.gatech.edu
8957
Wed Mar 12 18:26:24 2008
9112
8960
**************************************************
9113
* TRANSQT: Program to transform integrals from *
8961
* TRANSQT2: Program to transform integrals from *
9114
8962
* the SO basis to the MO basis. *
9116
8964
* Daniel, David, & Justin *
9118
8965
**************************************************
9121
8969
-----------------
9123
Reference orbitals = RHF
9127
Delete Restricted Docc = No
9129
Memory (Mbytes) = 256.0
9131
First Tmp File = 150
9133
Source TEI File = 33
9142
Frozen Core OEI file = 35
9143
Sorted TEI file = 72
9144
Delete TEI source file = Yes
9145
Add TPDM Ref Part = No
9146
Do Bare OEI tranform = Yes
9147
Do FZC OEI tranform = Yes
9152
Print Sorted TE Ints = No
9153
Print Sorted OE Ints = No
9155
Check C Orthonormality = No
9158
Semicanonical orbitals = No
9161
Chkpt File Parameters:
9163
Number of irreps = 4
9167
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
9168
----- ----- ----- ------ ------ ------ ------ ------
9174
Nuclear Repulsion Energy = 9.1324887228
9175
Total SCF Energy = -76.0226712716
9177
Reading one-electron integrals...done.
9179
Pre-sorting two-electron ints...
9182
Frozen core energy = 0.000000000000000
9183
Transforming two-electron ints...
9185
Sorting half-transformed integrals...
9186
Finished half-transform...
9187
Working on second half...
9189
Transformation finished.
9190
Two-electron integrals written to file72.
9192
Transforming one-electron integrals...
9193
One-electron integrals written to file 35.
9194
Frozen-core operator written to file 35.
9195
******************************************************************************
9196
tstop called on boromir.chem
9197
Thu Sep 16 15:16:03 2004
9199
user time = 0.17 seconds = 0.00 minutes
9200
system time = 1.49 seconds = 0.02 minutes
9201
total time = 2 seconds = 0.03 minutes
9202
******************************************************************************
9203
tstart called on boromir.chem
9204
Thu Sep 16 15:16:03 2004
8970
Wave function = CCSD
8976
Delete TEI File = Yes
8977
Memory (Mbytes) = 256.0
8981
--------------------
8982
Number of irreps = 4
8985
Number of active MOs = 25
8987
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
8988
----- ----- ------ ------ ------ ------ ------
8994
Nuclear Rep. energy (chkpt) = 9.13248868700726
8995
SCF energy (chkpt) = -76.02267127133447
8997
Presorting SO-basis two-electron integrals.
8998
Sorting File: SO Ints (pq,rs) nbuckets = 1
8999
Frozen-core energy = 0.000000000000000
9000
Starting first half-transformation.
9001
Sorting half-transformed integrals.
9002
Starting second half-transformation.
9003
Two-electron integral transformation complete.
9004
******************************************************************************
9005
tstop called on augustus.chemistry.gatech.edu
9006
Wed Mar 12 18:26:25 2008
9008
user time = 0.02 seconds = 0.00 minutes
9009
system time = 0.01 seconds = 0.00 minutes
9010
total time = 1 seconds = 0.02 minutes
9011
******************************************************************************
9012
tstart called on augustus.chemistry.gatech.edu
9013
Wed Mar 12 18:26:25 2008
9207
9016
**************************
9240
Nuclear Rep. energy (chkpt) = 9.13248872281796
9241
SCF energy (chkpt) = -76.02267127164474
9243
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
9244
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
9245
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
9247
One-electron energy = -122.98299273730302
9248
Two-electron (AA) energy = 14.43626365729467
9249
Two-electron (BB) energy = 14.43626365729467
9250
Two-electron (AB) energy = 23.39156908554562
9251
Two-electron energy = 37.82783274284029
9049
Nuclear Rep. energy (chkpt) = 9.13248868700726
9050
SCF energy (chkpt) = -76.02267127133447
9052
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
9053
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
9054
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
9055
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
9056
Total: 0.043 (MW) / 0.341 (MB)
9058
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
9059
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
9060
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
9061
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
9062
Total: 0.011 (MW) / 0.086 (MB)
9064
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
9065
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
9066
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
9067
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
9068
Total: 0.003 (MW) / 0.022 (MB)
9071
Sorting File: A <ij|kl> nbuckets = 1
9072
Sorting File: B(+) <ab|cd> nbuckets = 1
9073
Sorting File: C <ia|jb> nbuckets = 1
9074
Sorting File: D <ij|ab> nbuckets = 1
9075
Sorting File: E <ai|jk> nbuckets = 1
9076
Sorting File: F <ia|bc> nbuckets = 1
9077
One-electron energy = -122.98299267367787
9078
Two-electron (AA) energy = 14.43626364557405
9079
Two-electron (BB) energy = 14.43626364557405
9080
Two-electron (AB) energy = 23.39156906976204
9081
Two-electron energy = 37.82783271533609
9252
9082
Frozen-core energy (transqt) = 0.00000000000000
9253
Reference energy = -76.02267127164478
9083
Reference energy = -76.02267127133452
9254
9084
******************************************************************************
9255
tstop called on boromir.chem
9256
Thu Sep 16 15:16:03 2004
9085
tstop called on augustus.chemistry.gatech.edu
9086
Wed Mar 12 18:26:25 2008
9258
user time = 0.05 seconds = 0.00 minutes
9259
system time = 0.04 seconds = 0.00 minutes
9088
user time = 0.02 seconds = 0.00 minutes
9089
system time = 0.01 seconds = 0.00 minutes
9260
9090
total time = 0 seconds = 0.00 minutes
9261
9091
******************************************************************************
9262
tstart called on boromir.chem
9263
Thu Sep 16 15:16:03 2004
9092
tstart called on augustus.chemistry.gatech.edu
9093
Wed Mar 12 18:26:25 2008
9265
9095
**************************
9297
9130
------------------------------
9298
9131
Iter Energy RMS T1Diag D1Diag New D1Diag
9299
9132
---- --------------------- --------- ---------- ---------- ----------
9300
0 -0.069287232235304 0.000e+00 0.005657 0.012131 0.012131
9301
1 -0.204364285902819 2.042e-01 0.007981 0.024083 0.024083
9302
2 -0.206384773705796 3.849e-02 0.004764 0.009217 0.009217
9303
3 -0.208340405493597 9.910e-03 0.004904 0.009385 0.009385
9304
4 -0.208480070908387 3.507e-03 0.005401 0.010684 0.010684
9305
5 -0.208482594503229 1.090e-03 0.005610 0.011786 0.011786
9306
6 -0.208487047732107 3.383e-04 0.005691 0.012198 0.012198
9307
7 -0.208483803987938 7.050e-05 0.005704 0.012267 0.012267
9308
8 -0.208482347179170 1.496e-05 0.005705 0.012276 0.012276
9309
9 -0.208482553141723 2.918e-06 0.005705 0.012278 0.012278
9310
10 -0.208482492587046 6.071e-07 0.005705 0.012278 0.012278
9311
11 -0.208482503092439 1.098e-07 0.005705 0.012278 0.012278
9312
12 -0.208482501434802 2.129e-08 0.005705 0.012278 0.012278
9133
0 -0.057479649061649 0.000e+00 0.005657 0.012131 0.012131
9134
1 -0.203753303067189 2.291e-01 0.004996 0.011582 0.011582
9135
2 -0.205246394285456 3.826e-02 0.005290 0.012603 0.012603
9136
3 -0.208074315082776 9.973e-03 0.005458 0.011946 0.011946
9137
4 -0.208410155878098 2.266e-03 0.005691 0.012293 0.012293
9138
5 -0.208466902073400 4.725e-04 0.005695 0.012247 0.012247
9139
6 -0.208480473935554 9.756e-05 0.005703 0.012271 0.012271
9140
7 -0.208482558241231 2.070e-05 0.005704 0.012274 0.012274
9141
8 -0.208482371957774 5.354e-06 0.005705 0.012276 0.012276
9142
9 -0.208482521486245 1.493e-06 0.005705 0.012277 0.012277
9143
10 -0.208482497720918 4.774e-07 0.005705 0.012278 0.012278
9144
11 -0.208482502900834 1.384e-07 0.005705 0.012278 0.012278
9145
12 -0.208482501793056 2.908e-08 0.005705 0.012278 0.012278
9314
9147
Iterations converged.
9317
9150
Largest TIA Amplitudes:
9329
9162
Largest TIjAb Amplitudes:
9330
9163
3 3 11 11 -0.0518905040
9331
4 4 14 14 -0.0383525100
9332
2 2 2 2 -0.0303873764
9164
4 4 14 14 -0.0383525103
9165
2 2 2 2 -0.0303873792
9333
9166
4 4 15 15 -0.0286981165
9334
2 3 2 11 0.0255181407
9335
3 2 11 2 0.0255181407
9336
3 4 11 16 -0.0247747460
9337
4 3 16 11 -0.0247747460
9338
4 4 16 16 -0.0245940126
9339
3 4 11 14 0.0242837151
9167
2 3 2 11 0.0255181418
9168
3 2 11 2 0.0255181418
9169
3 4 11 16 -0.0247747465
9170
4 3 16 11 -0.0247747465
9171
4 4 16 16 -0.0245940127
9172
3 4 11 14 -0.0242837156
9341
SCF energy (chkpt) = -76.022671271644739
9342
Reference energy (file100) = -76.022671271644782
9343
MP2 correlation energy = -0.069287232235304
9344
Total MP2 energy = -76.091958503880093
9345
CCSD correlation energy = -0.208482501434802
9346
Total CCSD energy = -76.231153773079583
9174
SCF energy (chkpt) = -76.022671271334474
9175
Reference energy (file100) = -76.022671271334517
9176
MP2 correlation energy = -0.199755703086187
9177
* MP2 total energy = -76.222426974420699
9178
CCSD correlation energy = -0.208482501793056
9179
* CCSD total energy = -76.231153773127573
9348
9181
******************************************************************************
9349
tstop called on boromir.chem
9350
Thu Sep 16 15:16:04 2004
9182
tstop called on augustus.chemistry.gatech.edu
9183
Wed Mar 12 18:26:25 2008
9352
user time = 0.47 seconds = 0.01 minutes
9353
system time = 0.31 seconds = 0.01 minutes
9354
total time = 1 seconds = 0.02 minutes
9185
user time = 0.22 seconds = 0.00 minutes
9186
system time = 0.08 seconds = 0.00 minutes
9187
total time = 0 seconds = 0.00 minutes
9356
9189
******* OPTKING: --energy_save
9358
Cartesian geometry and possibly gradient in a.u. with masses
9359
8.0 15.99491462 0.0000000000 0.0000000000 -0.1253367363
9360
1.0 1.00782503 0.0000000000 1.4364174364 0.9945924798
9361
1.0 1.00782503 0.0000000000 -1.4364174364 0.9945924798
9191
Cartesian geometry in a.u. with masses
9192
8.0 15.99491462 0.0000000000 0.0000000000 -0.1253367367
9193
1.0 1.00782503 0.0000000000 1.4364174426 0.9945924830
9194
1.0 1.00782503 0.0000000000 -1.4364174426 0.9945924830
9363
9196
Simple Internal Coordinates and Values
9365
9198
(1 1 2) (0.96384904)
9366
9199
(2 1 3) (0.96384904)
9368
(3 2 1 3) (104.11517051)
9201
(3 2 1 3) (104.11517057)
9370
9203
Energy written: -76.2311537731
9371
9204
Deleting CC binary files
9385
1 0.0000000 -0.0000000 -0.1244767
9218
1 0.0000000 0.0000000 -0.1244767
9386
9219
2 0.0000000 1.4255085 0.9877677
9387
9220
3 0.0000000 -1.4255085 0.9877677
9389
9222
******** OPTKING execution completed ********
9391
9224
******************************************************************************
9392
tstart called on boromir.chem
9393
Thu Sep 16 15:16:04 2004
9225
tstart called on augustus.chemistry.gatech.edu
9226
Wed Mar 12 18:26:26 2008
9396
9229
-Geometry before Center-of-Mass shift (a.u.):
9398
9231
------------ ----------------- ----------------- -----------------
9399
OXYGEN 0.000000000000 -0.000000000000 -0.124476695256
9400
HYDROGEN 0.000000000000 1.425508523539 0.987767742239
9401
HYDROGEN 0.000000000000 -1.425508523539 0.987767742239
9232
OXYGEN 0.000000000000 0.000000000000 -0.124476695674
9233
HYDROGEN 0.000000000000 1.425508529743 0.987767745432
9234
HYDROGEN 0.000000000000 -1.425508529743 0.987767745432
9404
9237
-Rotational constants (cm-1) :
9466
9299
-Unique atoms in the canonical coordinate system (a.u.):
9468
9301
------------ ----------------- ----------------- -----------------
9469
OXYGEN 0.000000000000 -0.000000000000 -0.124476695256
9470
HYDROGEN 0.000000000000 1.425508523539 0.987767742239
9302
OXYGEN 0.000000000000 0.000000000000 -0.124476695674
9303
HYDROGEN 0.000000000000 1.425508529743 0.987767745432
9473
9306
-Geometry in the canonical coordinate system (a.u.):
9475
9308
------------ ----------------- ----------------- -----------------
9476
OXYGEN 0.000000000000 -0.000000000000 -0.124476695256
9477
HYDROGEN 0.000000000000 1.425508523539 0.987767742239
9478
HYDROGEN 0.000000000000 -1.425508523539 0.987767742239
9309
OXYGEN 0.000000000000 0.000000000000 -0.124476695674
9310
HYDROGEN 0.000000000000 1.425508529743 0.987767745432
9311
HYDROGEN 0.000000000000 -1.425508529743 0.987767745432
9481
9314
-Geometry in the canonical coordinate system (Angstrom):
9483
9316
------------ ----------------- ----------------- -----------------
9484
OXYGEN 0.000000000000 -0.000000000000 -0.065870235160
9485
HYDROGEN 0.000000000000 0.754346678913 0.522704216489
9486
HYDROGEN 0.000000000000 -0.754346678913 0.522704216489
9317
OXYGEN 0.000000000000 0.000000000000 -0.065870235382
9318
HYDROGEN 0.000000000000 0.754346682196 0.522704218179
9319
HYDROGEN 0.000000000000 -0.754346682196 0.522704218179
9489
9322
-Geometry in the reference coordinate system (a.u.):
9491
9324
------------ ----------------- ----------------- -----------------
9492
OXYGEN 0.000000000000 -0.000000000000 -0.124476695256
9493
HYDROGEN 0.000000000000 1.425508523539 0.987767742239
9494
HYDROGEN 0.000000000000 -1.425508523539 0.987767742239
9325
OXYGEN 0.000000000000 0.000000000000 -0.124476695674
9326
HYDROGEN 0.000000000000 1.425508529743 0.987767745432
9327
HYDROGEN 0.000000000000 -1.425508529743 0.987767745432
9497
9330
--------------------------------------------------------------------------
9499
Nuclear Repulsion Energy (a.u.) = 9.199905872908
9332
Nuclear Repulsion Energy (a.u.) = 9.199905836568
9501
9334
-The Interatomic Distances in angstroms:
9548
9381
Wrote 13617 two-electron integrals to IWL file 33
9550
9383
******************************************************************************
9551
tstop called on boromir.chem
9552
Thu Sep 16 15:16:04 2004
9384
tstop called on augustus.chemistry.gatech.edu
9385
Wed Mar 12 18:26:26 2008
9554
user time = 0.03 seconds = 0.00 minutes
9555
system time = 0.03 seconds = 0.00 minutes
9387
user time = 0.02 seconds = 0.00 minutes
9388
system time = 0.00 seconds = 0.00 minutes
9556
9389
total time = 0 seconds = 0.00 minutes
9557
9390
******************************************************************************
9558
tstart called on boromir.chem
9559
Thu Sep 16 15:16:04 2004
9391
tstart called on augustus.chemistry.gatech.edu
9392
Wed Mar 12 18:26:26 2008
9562
9395
------------------------------------------
9606
9441
wrote 6516 integrals to file92
9608
9443
iter total energy delta E delta P diiser
9609
1 -76.0231257555 8.522303e+01 0.000000e+00 0.000000e+00
9610
2 -76.0231545768 2.882128e-05 8.121991e-05 1.980010e-03
9611
3 -76.0231572172 2.640478e-06 2.743796e-05 9.959723e-04
9612
4 -76.0231577727 5.554214e-07 1.138013e-05 3.196466e-04
9613
5 -76.0231578184 4.573916e-08 4.472959e-06 8.816712e-05
9614
6 -76.0231578215 3.081851e-09 1.465796e-06 2.089824e-05
9615
7 -76.0231578216 9.691803e-11 2.557565e-07 3.202692e-06
9616
8 -76.0231578216 1.804779e-12 2.412228e-08 4.334886e-07
9617
9 -76.0231578216 9.947598e-14 5.602056e-09 1.016835e-07
9618
10 -76.0231578216 5.684342e-14 8.520648e-10 1.015090e-08
9619
11 -76.0231578216 -5.684342e-14 8.106370e-11 3.184000e-09
9444
1 -76.0231257553 8.522303e+01 0.000000e+00 0.000000e+00
9445
2 -76.0231545766 2.882128e-05 1.048945e-04 1.980010e-03
9446
3 -76.0231572170 2.640478e-06 2.941964e-05 9.959723e-04
9447
4 -76.0231577725 5.554214e-07 1.435615e-05 3.196466e-04
9448
5 -76.0231578182 4.573923e-08 5.518453e-06 8.816712e-05
9449
6 -76.0231578213 3.081823e-09 1.794418e-06 2.089824e-05
9450
7 -76.0231578214 9.693224e-11 3.046495e-07 3.202692e-06
9451
8 -76.0231578214 1.847411e-12 2.890835e-08 4.334886e-07
9452
9 -76.0231578214 0.000000e+00 6.899279e-09 1.016835e-07
9453
10 -76.0231578214 7.105427e-14 1.074253e-09 1.015090e-08
9454
11 -76.0231578214 -5.684342e-14 8.850037e-11 3.183999e-09
9621
9456
Correcting phases of orbitals.
9637
9472
7B2 3.929127 12A1 4.107254
9640
SCF total energy = -76.023157821585
9641
kinetic energy = 75.812785450069
9642
nuc. attr. energy = -198.915629606689
9643
elec. rep. energy = 47.079686335034
9644
potential energy = -151.835943271655
9645
virial theorem = 1.997232785673
9475
* SCF total energy = -76.023157821382
9476
kinetic energy = 75.812785435217
9477
nuc. attr. energy = -198.915629527491
9478
elec. rep. energy = 47.079686270892
9479
potential energy = -151.835943256599
9480
virial theorem = 1.997232785480
9646
9481
wavefunction norm = 1.000000000000
9647
9482
******************************************************************************
9648
tstop called on boromir.chem
9649
Thu Sep 16 15:16:04 2004
9483
tstop called on augustus.chemistry.gatech.edu
9484
Wed Mar 12 18:26:26 2008
9651
user time = 0.02 seconds = 0.00 minutes
9652
system time = 0.01 seconds = 0.00 minutes
9486
user time = 0.01 seconds = 0.00 minutes
9487
system time = 0.00 seconds = 0.00 minutes
9653
9488
total time = 0 seconds = 0.00 minutes
9654
9489
******************************************************************************
9655
tstart called on boromir.chem
9656
Thu Sep 16 15:16:04 2004
9490
tstart called on augustus.chemistry.gatech.edu
9491
Wed Mar 12 18:26:26 2008
9659
9494
**************************************************
9660
* TRANSQT: Program to transform integrals from *
9495
* TRANSQT2: Program to transform integrals from *
9661
9496
* the SO basis to the MO basis. *
9663
9498
* Daniel, David, & Justin *
9665
9499
**************************************************
9668
9503
-----------------
9670
Reference orbitals = RHF
9674
Delete Restricted Docc = No
9676
Memory (Mbytes) = 256.0
9678
First Tmp File = 150
9680
Source TEI File = 33
9689
Frozen Core OEI file = 35
9690
Sorted TEI file = 72
9691
Delete TEI source file = Yes
9692
Add TPDM Ref Part = No
9693
Do Bare OEI tranform = Yes
9694
Do FZC OEI tranform = Yes
9699
Print Sorted TE Ints = No
9700
Print Sorted OE Ints = No
9702
Check C Orthonormality = No
9705
Semicanonical orbitals = No
9708
Chkpt File Parameters:
9710
Number of irreps = 4
9714
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
9715
----- ----- ----- ------ ------ ------ ------ ------
9721
Nuclear Repulsion Energy = 9.1999058729
9722
Total SCF Energy = -76.0231578216
9724
Reading one-electron integrals...done.
9726
Pre-sorting two-electron ints...
9729
Frozen core energy = 0.000000000000000
9730
Transforming two-electron ints...
9732
Sorting half-transformed integrals...
9733
Finished half-transform...
9734
Working on second half...
9736
Transformation finished.
9737
Two-electron integrals written to file72.
9739
Transforming one-electron integrals...
9740
One-electron integrals written to file 35.
9741
Frozen-core operator written to file 35.
9742
******************************************************************************
9743
tstop called on boromir.chem
9744
Thu Sep 16 15:16:06 2004
9746
user time = 0.28 seconds = 0.00 minutes
9747
system time = 1.39 seconds = 0.02 minutes
9748
total time = 2 seconds = 0.03 minutes
9749
******************************************************************************
9750
tstart called on boromir.chem
9751
Thu Sep 16 15:16:06 2004
9504
Wave function = CCSD
9510
Delete TEI File = Yes
9511
Memory (Mbytes) = 256.0
9515
--------------------
9516
Number of irreps = 4
9519
Number of active MOs = 25
9521
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
9522
----- ----- ------ ------ ------ ------ ------
9528
Nuclear Rep. energy (chkpt) = 9.19990583656784
9529
SCF energy (chkpt) = -76.02315782138245
9531
Presorting SO-basis two-electron integrals.
9532
Sorting File: SO Ints (pq,rs) nbuckets = 1
9533
Frozen-core energy = 0.000000000000000
9534
Starting first half-transformation.
9535
Sorting half-transformed integrals.
9536
Starting second half-transformation.
9537
Two-electron integral transformation complete.
9538
******************************************************************************
9539
tstop called on augustus.chemistry.gatech.edu
9540
Wed Mar 12 18:26:27 2008
9542
user time = 0.02 seconds = 0.00 minutes
9543
system time = 0.01 seconds = 0.00 minutes
9544
total time = 1 seconds = 0.02 minutes
9545
******************************************************************************
9546
tstart called on augustus.chemistry.gatech.edu
9547
Wed Mar 12 18:26:27 2008
9754
9550
**************************
9787
Nuclear Rep. energy (chkpt) = 9.19990587290789
9788
SCF energy (chkpt) = -76.02315782158536
9790
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
9791
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
9792
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
9794
One-electron energy = -123.10284415661987
9795
Two-electron (AA) energy = 14.45840439173079
9796
Two-electron (BB) energy = 14.45840439173079
9797
Two-electron (AB) energy = 23.42137607039577
9798
Two-electron energy = 37.87978046212656
9583
Nuclear Rep. energy (chkpt) = 9.19990583656784
9584
SCF energy (chkpt) = -76.02315782138245
9586
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
9587
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
9588
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
9589
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
9590
Total: 0.043 (MW) / 0.341 (MB)
9592
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
9593
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
9594
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
9595
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
9596
Total: 0.011 (MW) / 0.086 (MB)
9598
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
9599
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
9600
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
9601
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
9602
Total: 0.003 (MW) / 0.022 (MB)
9605
Sorting File: A <ij|kl> nbuckets = 1
9606
Sorting File: B(+) <ab|cd> nbuckets = 1
9607
Sorting File: C <ia|jb> nbuckets = 1
9608
Sorting File: D <ij|ab> nbuckets = 1
9609
Sorting File: E <ai|jk> nbuckets = 1
9610
Sorting File: F <ia|bc> nbuckets = 1
9611
One-electron energy = -123.10284409227445
9612
Two-electron (AA) energy = 14.45840437988449
9613
Two-electron (BB) energy = 14.45840437988449
9614
Two-electron (AB) energy = 23.42137605443962
9615
Two-electron energy = 37.87978043432411
9799
9616
Frozen-core energy (transqt) = 0.00000000000000
9800
Reference energy = -76.02315782158541
9617
Reference energy = -76.02315782138251
9801
9618
******************************************************************************
9802
tstop called on boromir.chem
9803
Thu Sep 16 15:16:06 2004
9619
tstop called on augustus.chemistry.gatech.edu
9620
Wed Mar 12 18:26:27 2008
9805
user time = 0.04 seconds = 0.00 minutes
9806
system time = 0.05 seconds = 0.00 minutes
9622
user time = 0.02 seconds = 0.00 minutes
9623
system time = 0.01 seconds = 0.00 minutes
9807
9624
total time = 0 seconds = 0.00 minutes
9808
9625
******************************************************************************
9809
tstart called on boromir.chem
9810
Thu Sep 16 15:16:06 2004
9626
tstart called on augustus.chemistry.gatech.edu
9627
Wed Mar 12 18:26:27 2008
9812
9629
**************************
9828
9645
Convergence = 1.0e-07
9832
9648
AO Basis = NONE
9833
9650
Cache Level = 2
9834
9651
Cache Type = LOW
9835
9652
Print Level = 0
9836
9654
# Amps to Print = 10
9837
9655
Print MP2 Amps? = No
9838
9656
Analyze T2 Amps = No
9657
Print Pair Ener = No
9840
9660
Solving CC Amplitude Equations
9841
9661
------------------------------
9842
9662
Iter Energy RMS T1Diag D1Diag New D1Diag
9843
9663
---- --------------------- --------- ---------- ---------- ----------
9844
0 -0.199259956964727 0.000e+00 0.000000 0.000000 0.000000
9845
1 -0.203680962998051 2.675e-02 0.004389 0.008591 0.008591
9846
2 -0.207492835511799 9.448e-03 0.005013 0.009959 0.009959
9847
3 -0.207981582174527 2.645e-03 0.005509 0.011433 0.011433
9848
4 -0.207986261755318 6.088e-04 0.005558 0.011723 0.011723
9849
5 -0.207999935395494 1.903e-04 0.005593 0.011900 0.011900
9850
6 -0.207996434484726 5.996e-05 0.005605 0.011965 0.011965
9851
7 -0.207995883764748 1.478e-05 0.005608 0.011983 0.011983
9852
8 -0.207995879037226 2.734e-06 0.005609 0.011985 0.011985
9853
9 -0.207995807528469 6.387e-07 0.005609 0.011986 0.011986
9854
10 -0.207995825888507 1.341e-07 0.005609 0.011986 0.011986
9855
11 -0.207995824711326 2.620e-08 0.005609 0.011986 0.011986
9664
0 -0.199259957225942 0.000e+00 0.000000 0.000000 0.000000
9665
1 -0.203680963215169 2.675e-02 0.004389 0.008591 0.008591
9666
2 -0.207492835760690 9.448e-03 0.005013 0.009959 0.009959
9667
3 -0.207981582431017 2.645e-03 0.005509 0.011433 0.011433
9668
4 -0.207986262011802 6.088e-04 0.005558 0.011723 0.011723
9669
5 -0.207999935652268 1.903e-04 0.005593 0.011900 0.011900
9670
6 -0.207996434741362 5.996e-05 0.005605 0.011965 0.011965
9671
7 -0.207995884021379 1.478e-05 0.005608 0.011983 0.011983
9672
8 -0.207995879293853 2.734e-06 0.005609 0.011985 0.011985
9673
9 -0.207995807785095 6.387e-07 0.005609 0.011986 0.011986
9674
10 -0.207995826145133 1.341e-07 0.005609 0.011986 0.011986
9675
11 -0.207995824967952 2.620e-08 0.005609 0.011986 0.011986
9857
9677
Iterations converged.
9860
9680
Largest TIA Amplitudes:
9862
9682
3 11 0.0065182713
9864
9684
4 18 0.0051742347
9872
9692
Largest TIjAb Amplitudes:
9873
9693
3 3 11 11 -0.0518674764
9874
4 4 14 14 -0.0375248088
9875
4 4 15 15 -0.0286077399
9876
2 2 2 2 -0.0282904320
9694
4 4 14 14 -0.0375248093
9695
4 4 15 15 -0.0286077400
9696
2 2 2 2 -0.0282904334
9877
9697
3 4 11 16 -0.0248016717
9878
9698
4 3 16 11 -0.0248016717
9879
4 4 16 16 -0.0247044338
9880
2 3 2 11 0.0242666806
9881
3 2 11 2 0.0242666806
9882
3 4 11 14 0.0241277572
9699
4 4 16 16 -0.0247044337
9700
2 3 2 11 0.0242666814
9701
3 2 11 2 0.0242666814
9702
3 4 11 14 -0.0241277572
9884
SCF energy (chkpt) = -76.023157821585357
9885
Reference energy (file100) = -76.023157821585414
9886
MP2 correlation energy = -0.199259956964727
9887
Total MP2 energy = -76.222417778550138
9888
CCSD correlation energy = -0.207995824711326
9889
Total CCSD energy = -76.231153646296747
9704
SCF energy (chkpt) = -76.023157821382455
9705
Reference energy (file100) = -76.023157821382512
9706
MP2 correlation energy = -0.199259957225942
9707
* MP2 total energy = -76.222417778608460
9708
CCSD correlation energy = -0.207995824967952
9709
* CCSD total energy = -76.231153646350464
9891
9711
******************************************************************************
9892
tstop called on boromir.chem
9893
Thu Sep 16 15:16:07 2004
9712
tstop called on augustus.chemistry.gatech.edu
9713
Wed Mar 12 18:26:27 2008
9895
user time = 0.48 seconds = 0.01 minutes
9896
system time = 0.23 seconds = 0.00 minutes
9897
total time = 1 seconds = 0.02 minutes
9715
user time = 0.19 seconds = 0.00 minutes
9716
system time = 0.09 seconds = 0.00 minutes
9717
total time = 0 seconds = 0.00 minutes
9899
9719
******* OPTKING: --energy_save
9901
Cartesian geometry and possibly gradient in a.u. with masses
9902
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1244766953
9903
1.0 1.00782503 0.0000000000 1.4255085235 0.9877677422
9904
1.0 1.00782503 0.0000000000 -1.4255085235 0.9877677422
9721
Cartesian geometry in a.u. with masses
9722
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244766957
9723
1.0 1.00782503 0.0000000000 1.4255085297 0.9877677454
9724
1.0 1.00782503 0.0000000000 -1.4255085297 0.9877677454
9906
9726
Simple Internal Coordinates and Values
9908
9728
(1 1 2) (0.95679611)
9909
9729
(2 1 3) (0.95679611)
9911
(3 2 1 3) (104.07415811)
9731
(3 2 1 3) (104.07415817)
9913
Energy written: -76.2311536463
9733
Energy written: -76.2311536464
9914
9734
Deleting CC binary files
9916
9736
******** OPTKING execution completed ********
9928
1 0.0000000 -0.0000000 -0.1253388
9748
1 0.0000000 0.0000000 -0.1253388
9929
9749
2 0.0000000 1.4285511 0.9946088
9930
9750
3 0.0000000 -1.4285511 0.9946088
9932
9752
******** OPTKING execution completed ********
9934
9754
******************************************************************************
9935
tstart called on boromir.chem
9936
Thu Sep 16 15:16:07 2004
9755
tstart called on augustus.chemistry.gatech.edu
9756
Wed Mar 12 18:26:28 2008
9939
9759
-Geometry before Center-of-Mass shift (a.u.):
9941
9761
------------ ----------------- ----------------- -----------------
9942
OXYGEN 0.000000000000 -0.000000000000 -0.125338794051
9943
HYDROGEN 0.000000000000 1.428551128927 0.994608808983
9944
HYDROGEN 0.000000000000 -1.428551128927 0.994608808983
9762
OXYGEN 0.000000000000 0.000000000000 -0.125338794471
9763
HYDROGEN 0.000000000000 1.428551135125 0.994608812187
9764
HYDROGEN 0.000000000000 -1.428551135125 0.994608812187
9947
9767
-Rotational constants (cm-1) :
10009
9829
-Unique atoms in the canonical coordinate system (a.u.):
10011
9831
------------ ----------------- ----------------- -----------------
10012
OXYGEN 0.000000000000 -0.000000000000 -0.125338794051
10013
HYDROGEN 0.000000000000 1.428551128927 0.994608808983
9832
OXYGEN 0.000000000000 0.000000000000 -0.125338794471
9833
HYDROGEN 0.000000000000 1.428551135125 0.994608812187
10016
9836
-Geometry in the canonical coordinate system (a.u.):
10018
9838
------------ ----------------- ----------------- -----------------
10019
OXYGEN 0.000000000000 -0.000000000000 -0.125338794051
10020
HYDROGEN 0.000000000000 1.428551128927 0.994608808983
10021
HYDROGEN 0.000000000000 -1.428551128927 0.994608808983
9839
OXYGEN 0.000000000000 0.000000000000 -0.125338794471
9840
HYDROGEN 0.000000000000 1.428551135125 0.994608812187
9841
HYDROGEN 0.000000000000 -1.428551135125 0.994608812187
10024
9844
-Geometry in the canonical coordinate system (Angstrom):
10026
9846
------------ ----------------- ----------------- -----------------
10027
OXYGEN 0.000000000000 -0.000000000000 -0.066326438229
10028
HYDROGEN 0.000000000000 0.755956756462 0.526324353369
10029
HYDROGEN 0.000000000000 -0.755956756462 0.526324353369
9847
OXYGEN 0.000000000000 0.000000000000 -0.066326438451
9848
HYDROGEN 0.000000000000 0.755956759741 0.526324355064
9849
HYDROGEN 0.000000000000 -0.755956759741 0.526324355064
10032
9852
-Geometry in the reference coordinate system (a.u.):
10034
9854
------------ ----------------- ----------------- -----------------
10035
OXYGEN 0.000000000000 -0.000000000000 -0.125338794051
10036
HYDROGEN 0.000000000000 1.428551128927 0.994608808983
10037
HYDROGEN 0.000000000000 -1.428551128927 0.994608808983
9855
OXYGEN 0.000000000000 0.000000000000 -0.125338794471
9856
HYDROGEN 0.000000000000 1.428551135125 0.994608812187
9857
HYDROGEN 0.000000000000 -1.428551135125 0.994608812187
10040
9860
--------------------------------------------------------------------------
10042
Nuclear Repulsion Energy (a.u.) = 9.164340406997
9862
Nuclear Repulsion Energy (a.u.) = 9.164340370939
10044
9864
-The Interatomic Distances in angstroms:
10049
2 0.9605756 0.0000000
10050
3 0.9605756 1.5119135 0.0000000
9869
2 0.9605757 0.0000000
9870
3 0.9605757 1.5119135 0.0000000
10052
9872
Note: To print *all* bond angles, out-of-plane
10053
9873
angles, and torsion angles set print = 3
10056
9876
******************************************************************************
10057
tstop called on boromir.chem
10058
Thu Sep 16 15:16:07 2004
9877
tstop called on augustus.chemistry.gatech.edu
9878
Wed Mar 12 18:26:28 2008
10060
user time = 0.08 seconds = 0.00 minutes
9880
user time = 0.04 seconds = 0.00 minutes
10061
9881
system time = 0.01 seconds = 0.00 minutes
10062
9882
total time = 0 seconds = 0.00 minutes
10063
9883
******************************************************************************
10064
tstart called on boromir.chem
10065
Thu Sep 16 15:16:07 2004
9884
tstart called on augustus.chemistry.gatech.edu
9885
Wed Mar 12 18:26:28 2008
10067
9887
--------------------------------------------
10068
9888
CINTS: An integrals program written in C
10091
9911
Wrote 13617 two-electron integrals to IWL file 33
10093
9913
******************************************************************************
10094
tstop called on boromir.chem
10095
Thu Sep 16 15:16:07 2004
9914
tstop called on augustus.chemistry.gatech.edu
9915
Wed Mar 12 18:26:28 2008
10097
user time = 0.05 seconds = 0.00 minutes
10098
system time = 0.01 seconds = 0.00 minutes
9917
user time = 0.02 seconds = 0.00 minutes
9918
system time = 0.00 seconds = 0.00 minutes
10099
9919
total time = 0 seconds = 0.00 minutes
10100
9920
******************************************************************************
10101
tstart called on boromir.chem
10102
Thu Sep 16 15:16:07 2004
9921
tstart called on augustus.chemistry.gatech.edu
9922
Wed Mar 12 18:26:28 2008
10105
9925
------------------------------------------
10149
9971
wrote 6516 integrals to file92
10151
9973
iter total energy delta E delta P diiser
10152
1 -76.0228893210 8.518723e+01 0.000000e+00 0.000000e+00
10153
2 -76.0228990229 9.701933e-06 5.028037e-05 1.215432e-03
10154
3 -76.0228999982 9.752856e-07 1.660477e-05 5.775816e-04
10155
4 -76.0229002090 2.107876e-07 7.380524e-06 1.916572e-04
10156
5 -76.0229002259 1.689573e-08 2.795331e-06 5.164214e-05
10157
6 -76.0229002269 9.861765e-10 8.183964e-07 1.169167e-05
10158
7 -76.0229002269 3.613820e-11 1.568295e-07 1.692713e-06
10159
8 -76.0229002269 6.821210e-13 1.424176e-08 2.630445e-07
10160
9 -76.0229002269 1.136868e-13 3.381226e-09 6.611384e-08
10161
10 -76.0229002269 -5.684342e-14 5.447244e-10 6.448200e-09
10162
11 -76.0229002269 -5.684342e-14 5.905096e-11 2.585923e-09
9974
1 -76.0228893207 8.518723e+01 0.000000e+00 0.000000e+00
9975
2 -76.0228990227 9.701932e-06 6.478792e-05 1.215432e-03
9976
3 -76.0228999979 9.752856e-07 1.797857e-05 5.775816e-04
9977
4 -76.0229002087 2.107876e-07 9.309181e-06 1.916572e-04
9978
5 -76.0229002256 1.689574e-08 3.443505e-06 5.164214e-05
9979
6 -76.0229002266 9.861907e-10 1.002450e-06 1.169167e-05
9980
7 -76.0229002267 3.609557e-11 1.879148e-07 1.692713e-06
9981
8 -76.0229002267 7.247536e-13 1.699709e-08 2.630445e-07
9982
9 -76.0229002267 4.263256e-14 4.150940e-09 6.611384e-08
9983
10 -76.0229002267 -4.263256e-14 6.868789e-10 6.448200e-09
9984
11 -76.0229002267 0.000000e+00 6.285421e-11 2.585924e-09
10164
9986
Correcting phases of orbitals.
10180
10002
7B2 3.924171 12A1 4.103323
10183
SCF total energy = -76.022900226912
10184
kinetic energy = 75.798535187320
10185
nuc. attr. energy = -198.837131365185
10186
elec. rep. energy = 47.015695950953
10187
potential energy = -151.821435414232
10188
virial theorem = 1.997048717703
10005
* SCF total energy = -76.022900226654
10006
kinetic energy = 75.798535172659
10007
nuc. attr. energy = -198.837131286556
10008
elec. rep. energy = 47.015695887243
10009
potential energy = -151.821435399313
10010
virial theorem = 1.997048717514
10189
10011
wavefunction norm = 1.000000000000
10190
10012
******************************************************************************
10191
tstop called on boromir.chem
10192
Thu Sep 16 15:16:07 2004
10013
tstop called on augustus.chemistry.gatech.edu
10014
Wed Mar 12 18:26:28 2008
10194
user time = 0.03 seconds = 0.00 minutes
10016
user time = 0.01 seconds = 0.00 minutes
10195
10017
system time = 0.00 seconds = 0.00 minutes
10196
10018
total time = 0 seconds = 0.00 minutes
10197
10019
******************************************************************************
10198
tstart called on boromir.chem
10199
Thu Sep 16 15:16:07 2004
10020
tstart called on augustus.chemistry.gatech.edu
10021
Wed Mar 12 18:26:29 2008
10202
10024
**************************************************
10203
* TRANSQT: Program to transform integrals from *
10025
* TRANSQT2: Program to transform integrals from *
10204
10026
* the SO basis to the MO basis. *
10206
10028
* Daniel, David, & Justin *
10208
10029
**************************************************
10211
10033
-----------------
10212
Wavefunction = CCSD
10213
Reference orbitals = RHF
10217
Delete Restricted Docc = No
10219
Memory (Mbytes) = 256.0
10221
First Tmp File = 150
10223
Source TEI File = 33
10232
Frozen Core OEI file = 35
10233
Sorted TEI file = 72
10234
Delete TEI source file = Yes
10235
Add TPDM Ref Part = No
10236
Do Bare OEI tranform = Yes
10237
Do FZC OEI tranform = Yes
10238
Tolerance = 1.0e-14
10242
Print Sorted TE Ints = No
10243
Print Sorted OE Ints = No
10245
Check C Orthonormality = No
10248
Semicanonical orbitals = No
10251
Chkpt File Parameters:
10253
Number of irreps = 4
10257
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
10258
----- ----- ----- ------ ------ ------ ------ ------
10264
Nuclear Repulsion Energy = 9.1643404070
10265
Total SCF Energy = -76.0229002269
10267
Reading one-electron integrals...done.
10269
Pre-sorting two-electron ints...
10272
Frozen core energy = 0.000000000000000
10273
Transforming two-electron ints...
10275
Sorting half-transformed integrals...
10276
Finished half-transform...
10277
Working on second half...
10279
Transformation finished.
10280
Two-electron integrals written to file72.
10282
Transforming one-electron integrals...
10283
One-electron integrals written to file 35.
10284
Frozen-core operator written to file 35.
10285
******************************************************************************
10286
tstop called on boromir.chem
10287
Thu Sep 16 15:16:09 2004
10289
user time = 0.13 seconds = 0.00 minutes
10290
system time = 1.53 seconds = 0.03 minutes
10291
total time = 2 seconds = 0.03 minutes
10292
******************************************************************************
10293
tstart called on boromir.chem
10294
Thu Sep 16 15:16:09 2004
10034
Wave function = CCSD
10038
Reference wfn = RHF
10040
Delete TEI File = Yes
10041
Memory (Mbytes) = 256.0
10045
--------------------
10046
Number of irreps = 4
10049
Number of active MOs = 25
10051
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
10052
----- ----- ------ ------ ------ ------ ------
10058
Nuclear Rep. energy (chkpt) = 9.16434037093874
10059
SCF energy (chkpt) = -76.02290022665403
10061
Presorting SO-basis two-electron integrals.
10062
Sorting File: SO Ints (pq,rs) nbuckets = 1
10063
Frozen-core energy = 0.000000000000000
10064
Starting first half-transformation.
10065
Sorting half-transformed integrals.
10066
Starting second half-transformation.
10067
Two-electron integral transformation complete.
10068
******************************************************************************
10069
tstop called on augustus.chemistry.gatech.edu
10070
Wed Mar 12 18:26:29 2008
10072
user time = 0.02 seconds = 0.00 minutes
10073
system time = 0.01 seconds = 0.00 minutes
10074
total time = 0 seconds = 0.00 minutes
10075
******************************************************************************
10076
tstart called on augustus.chemistry.gatech.edu
10077
Wed Mar 12 18:26:29 2008
10297
10080
**************************
10327
10110
B1 4 0 1 0 3 0
10328
10111
B2 7 0 1 0 6 0
10330
Nuclear Rep. energy (chkpt) = 9.16434040699741
10331
SCF energy (chkpt) = -76.02290022691196
10333
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
10334
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
10335
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
10337
One-electron energy = -123.03859617786517
10338
Two-electron (AA) energy = 14.44627034166312
10339
Two-electron (BB) energy = 14.44627034166312
10340
Two-electron (AB) energy = 23.40508520229266
10341
Two-electron energy = 37.85135554395578
10113
Nuclear Rep. energy (chkpt) = 9.16434037093874
10114
SCF energy (chkpt) = -76.02290022665403
10116
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
10117
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
10118
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
10119
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
10120
Total: 0.043 (MW) / 0.341 (MB)
10122
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
10123
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
10124
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
10125
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
10126
Total: 0.011 (MW) / 0.086 (MB)
10128
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
10129
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
10130
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
10131
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
10132
Total: 0.003 (MW) / 0.022 (MB)
10135
Sorting File: A <ij|kl> nbuckets = 1
10136
Sorting File: B(+) <ab|cd> nbuckets = 1
10137
Sorting File: C <ia|jb> nbuckets = 1
10138
Sorting File: D <ij|ab> nbuckets = 1
10139
Sorting File: E <ai|jk> nbuckets = 1
10140
Sorting File: F <ia|bc> nbuckets = 1
10141
One-electron energy = -123.03859611389727
10142
Two-electron (AA) energy = 14.44627032988013
10143
Two-electron (BB) energy = 14.44627032988013
10144
Two-electron (AB) energy = 23.40508518642433
10145
Two-electron energy = 37.85135551630446
10342
10146
Frozen-core energy (transqt) = 0.00000000000000
10343
Reference energy = -76.02290022691199
10147
Reference energy = -76.02290022665406
10344
10148
******************************************************************************
10345
tstop called on boromir.chem
10346
Thu Sep 16 15:16:09 2004
10149
tstop called on augustus.chemistry.gatech.edu
10150
Wed Mar 12 18:26:29 2008
10348
user time = 0.05 seconds = 0.00 minutes
10349
system time = 0.05 seconds = 0.00 minutes
10152
user time = 0.02 seconds = 0.00 minutes
10153
system time = 0.02 seconds = 0.00 minutes
10350
10154
total time = 0 seconds = 0.00 minutes
10351
10155
******************************************************************************
10352
tstart called on boromir.chem
10353
Thu Sep 16 15:16:09 2004
10156
tstart called on augustus.chemistry.gatech.edu
10157
Wed Mar 12 18:26:29 2008
10355
10159
**************************
10371
10175
Convergence = 1.0e-07
10372
10176
Restart = Yes
10375
10178
AO Basis = NONE
10376
10180
Cache Level = 2
10377
10181
Cache Type = LOW
10378
10182
Print Level = 0
10183
Num. of threads = 1
10379
10184
# Amps to Print = 10
10380
10185
Print MP2 Amps? = No
10381
10186
Analyze T2 Amps = No
10187
Print Pair Ener = No
10383
10190
Solving CC Amplitude Equations
10384
10191
------------------------------
10385
10192
Iter Energy RMS T1Diag D1Diag New D1Diag
10386
10193
---- --------------------- --------- ---------- ---------- ----------
10387
0 -0.199548210211672 0.000e+00 0.000000 0.000000 0.000000
10388
1 -0.203919035503690 2.691e-02 0.004421 0.008678 0.008678
10389
2 -0.207764147907647 9.545e-03 0.005054 0.010065 0.010065
10390
3 -0.208261790823230 2.686e-03 0.005560 0.011571 0.011571
10391
4 -0.208266380563827 6.196e-04 0.005611 0.011867 0.011867
10392
5 -0.208280376232341 1.946e-04 0.005647 0.012049 0.012049
10393
6 -0.208276758009738 6.129e-05 0.005659 0.012116 0.012116
10394
7 -0.208276204238266 1.503e-05 0.005663 0.012134 0.012134
10395
8 -0.208276195615378 2.791e-06 0.005663 0.012136 0.012136
10396
9 -0.208276122548581 6.578e-07 0.005663 0.012137 0.012137
10397
10 -0.208276141441067 1.387e-07 0.005663 0.012137 0.012137
10398
11 -0.208276140202763 2.709e-08 0.005663 0.012137 0.012137
10194
0 -0.199548210473375 0.000e+00 0.000000 0.000000 0.000000
10195
1 -0.203919035720829 2.691e-02 0.004421 0.008678 0.008678
10196
2 -0.207764148156975 9.545e-03 0.005054 0.010065 0.010065
10197
3 -0.208261791080344 2.686e-03 0.005560 0.011571 0.011571
10198
4 -0.208266380820937 6.196e-04 0.005611 0.011867 0.011867
10199
5 -0.208280376489747 1.946e-04 0.005647 0.012049 0.012049
10200
6 -0.208276758267004 6.129e-05 0.005659 0.012116 0.012116
10201
7 -0.208276204495526 1.503e-05 0.005663 0.012134 0.012134
10202
8 -0.208276195872635 2.791e-06 0.005663 0.012136 0.012136
10203
9 -0.208276122805837 6.578e-07 0.005663 0.012137 0.012137
10204
10 -0.208276141698323 1.387e-07 0.005663 0.012137 0.012137
10205
11 -0.208276140460019 2.709e-08 0.005663 0.012137 0.012137
10400
10207
Iterations converged.
10403
10210
Largest TIA Amplitudes:
10405
10212
3 11 0.0065555665
10407
10214
4 18 0.0052357576
10415
10222
Largest TIjAb Amplitudes:
10416
3 3 11 11 -0.0518777172
10417
4 4 14 14 -0.0380457344
10418
2 2 2 2 -0.0288973996
10419
4 4 15 15 -0.0286563925
10223
3 3 11 11 -0.0518777173
10224
4 4 14 14 -0.0380457348
10225
2 2 2 2 -0.0288974009
10226
4 4 15 15 -0.0286563926
10420
10227
3 4 11 16 -0.0248071038
10421
10228
4 3 16 11 -0.0248071038
10422
4 4 16 16 -0.0246748972
10423
2 3 2 11 0.0246379189
10424
3 2 11 2 0.0246379189
10425
3 4 11 14 0.0242205853
10229
4 4 16 16 -0.0246748971
10230
2 3 2 11 0.0246379196
10231
3 2 11 2 0.0246379196
10232
3 4 11 14 -0.0242205853
10427
SCF energy (chkpt) = -76.022900226911958
10428
Reference energy (file100) = -76.022900226911986
10429
MP2 correlation energy = -0.199548210211672
10430
Total MP2 energy = -76.222448437123660
10431
CCSD correlation energy = -0.208276140202763
10432
Total CCSD energy = -76.231176367114756
10234
SCF energy (chkpt) = -76.022900226654031
10235
Reference energy (file100) = -76.022900226654059
10236
MP2 correlation energy = -0.199548210473375
10237
* MP2 total energy = -76.222448437127440
10238
CCSD correlation energy = -0.208276140460019
10239
* CCSD total energy = -76.231176367114074
10434
10241
******************************************************************************
10435
tstop called on boromir.chem
10436
Thu Sep 16 15:16:10 2004
10242
tstop called on augustus.chemistry.gatech.edu
10243
Wed Mar 12 18:26:30 2008
10438
user time = 0.40 seconds = 0.01 minutes
10439
system time = 0.32 seconds = 0.01 minutes
10245
user time = 0.18 seconds = 0.00 minutes
10246
system time = 0.10 seconds = 0.00 minutes
10440
10247
total time = 1 seconds = 0.02 minutes
10442
10249
******* OPTKING: --energy_save
10444
Cartesian geometry and possibly gradient in a.u. with masses
10445
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1253387941
10446
1.0 1.00782503 0.0000000000 1.4285511289 0.9946088090
10447
1.0 1.00782503 0.0000000000 -1.4285511289 0.9946088090
10251
Cartesian geometry in a.u. with masses
10252
8.0 15.99491462 0.0000000000 0.0000000000 -0.1253387945
10253
1.0 1.00782503 0.0000000000 1.4285511351 0.9946088122
10254
1.0 1.00782503 0.0000000000 -1.4285511351 0.9946088122
10449
10256
Simple Internal Coordinates and Values
10451
10258
(1 1 2) (0.96057565)
10452
10259
(2 1 3) (0.96057565)
10454
(3 2 1 3) (103.80892027)
10261
(3 2 1 3) (103.80892033)
10455
10262
Saving energy.
10456
10263
Energy written: -76.2311763671
10457
10264
Deleting CC binary files
10471
1 0.0000000 -0.0000000 -0.1244743
10472
2 0.0000000 1.4333630 0.9877486
10473
3 0.0000000 -1.4333630 0.9877486
10278
1 0.0000000 0.0000000 -0.1244743
10279
2 0.0000000 1.4333631 0.9877486
10280
3 0.0000000 -1.4333631 0.9877486
10475
10282
******** OPTKING execution completed ********
10477
10284
******************************************************************************
10478
tstart called on boromir.chem
10479
Thu Sep 16 15:16:10 2004
10285
tstart called on augustus.chemistry.gatech.edu
10286
Wed Mar 12 18:26:30 2008
10482
10289
-Geometry before Center-of-Mass shift (a.u.):
10484
10291
------------ ----------------- ----------------- -----------------
10485
OXYGEN 0.000000000000 -0.000000000000 -0.124474285770
10486
HYDROGEN 0.000000000000 1.433363045490 0.987748622094
10487
HYDROGEN 0.000000000000 -1.433363045490 0.987748622094
10292
OXYGEN 0.000000000000 0.000000000000 -0.124474286186
10293
HYDROGEN 0.000000000000 1.433363051705 0.987748625271
10294
HYDROGEN 0.000000000000 -1.433363051705 0.987748625271
10490
10297
-Rotational constants (cm-1) :
10552
10359
-Unique atoms in the canonical coordinate system (a.u.):
10554
10361
------------ ----------------- ----------------- -----------------
10555
OXYGEN 0.000000000000 -0.000000000000 -0.124474285770
10556
HYDROGEN 0.000000000000 1.433363045490 0.987748622094
10362
OXYGEN 0.000000000000 0.000000000000 -0.124474286186
10363
HYDROGEN 0.000000000000 1.433363051705 0.987748625271
10559
10366
-Geometry in the canonical coordinate system (a.u.):
10561
10368
------------ ----------------- ----------------- -----------------
10562
OXYGEN 0.000000000000 -0.000000000000 -0.124474285770
10563
HYDROGEN 0.000000000000 1.433363045490 0.987748622094
10564
HYDROGEN 0.000000000000 -1.433363045490 0.987748622094
10369
OXYGEN 0.000000000000 0.000000000000 -0.124474286186
10370
HYDROGEN 0.000000000000 1.433363051705 0.987748625271
10371
HYDROGEN 0.000000000000 -1.433363051705 0.987748625271
10567
10374
-Geometry in the canonical coordinate system (Angstrom):
10569
10376
------------ ----------------- ----------------- -----------------
10570
OXYGEN 0.000000000000 -0.000000000000 -0.065868960115
10571
HYDROGEN 0.000000000000 0.758503113231 0.522694098543
10572
HYDROGEN 0.000000000000 -0.758503113231 0.522694098543
10377
OXYGEN 0.000000000000 0.000000000000 -0.065868960335
10378
HYDROGEN 0.000000000000 0.758503116520 0.522694100224
10379
HYDROGEN 0.000000000000 -0.758503116520 0.522694100224
10575
10382
-Geometry in the reference coordinate system (a.u.):
10577
10384
------------ ----------------- ----------------- -----------------
10578
OXYGEN 0.000000000000 -0.000000000000 -0.124474285770
10579
HYDROGEN 0.000000000000 1.433363045490 0.987748622094
10580
HYDROGEN 0.000000000000 -1.433363045490 0.987748622094
10385
OXYGEN 0.000000000000 0.000000000000 -0.124474286186
10386
HYDROGEN 0.000000000000 1.433363051705 0.987748625271
10387
HYDROGEN 0.000000000000 -1.433363051705 0.987748625271
10583
10390
--------------------------------------------------------------------------
10585
Nuclear Repulsion Energy (a.u.) = 9.167812327938
10392
Nuclear Repulsion Energy (a.u.) = 9.167812291849
10587
10394
-The Interatomic Distances in angstroms:
10599
10406
******************************************************************************
10600
tstop called on boromir.chem
10601
Thu Sep 16 15:16:10 2004
10407
tstop called on augustus.chemistry.gatech.edu
10408
Wed Mar 12 18:26:31 2008
10603
user time = 0.09 seconds = 0.00 minutes
10604
system time = 0.00 seconds = 0.00 minutes
10605
total time = 0 seconds = 0.00 minutes
10410
user time = 0.03 seconds = 0.00 minutes
10411
system time = 0.01 seconds = 0.00 minutes
10412
total time = 1 seconds = 0.02 minutes
10606
10413
******************************************************************************
10607
tstart called on boromir.chem
10608
Thu Sep 16 15:16:10 2004
10414
tstart called on augustus.chemistry.gatech.edu
10415
Wed Mar 12 18:26:31 2008
10610
10417
--------------------------------------------
10611
10418
CINTS: An integrals program written in C
10634
10441
Wrote 13617 two-electron integrals to IWL file 33
10636
10443
******************************************************************************
10637
tstop called on boromir.chem
10638
Thu Sep 16 15:16:10 2004
10444
tstop called on augustus.chemistry.gatech.edu
10445
Wed Mar 12 18:26:31 2008
10640
user time = 0.05 seconds = 0.00 minutes
10641
system time = 0.01 seconds = 0.00 minutes
10447
user time = 0.01 seconds = 0.00 minutes
10448
system time = 0.00 seconds = 0.00 minutes
10642
10449
total time = 0 seconds = 0.00 minutes
10643
10450
******************************************************************************
10644
tstart called on boromir.chem
10645
Thu Sep 16 15:16:10 2004
10451
tstart called on augustus.chemistry.gatech.edu
10452
Wed Mar 12 18:26:31 2008
10648
10455
------------------------------------------
10692
10501
wrote 6516 integrals to file92
10694
10503
iter total energy delta E delta P diiser
10695
1 -76.0229703972 8.519078e+01 0.000000e+00 0.000000e+00
10696
2 -76.0229740771 3.679972e-06 3.518169e-05 8.017253e-04
10697
3 -76.0229743195 2.424214e-07 9.332081e-06 2.401065e-04
10698
4 -76.0229743469 2.737823e-08 2.502374e-06 7.346964e-05
10699
5 -76.0229743506 3.641631e-09 1.275425e-06 2.559201e-05
10700
6 -76.0229743507 1.668781e-10 3.554892e-07 4.744878e-06
10701
7 -76.0229743507 3.112177e-12 4.258005e-08 4.923607e-07
10702
8 -76.0229743507 1.989520e-13 7.131557e-09 1.339644e-07
10703
9 -76.0229743507 -2.842171e-14 1.307487e-09 2.399670e-08
10704
10 -76.0229743507 2.842171e-14 2.486920e-10 4.092373e-09
10705
11 -76.0229743507 1.421085e-14 3.546032e-11 1.496674e-09
10504
1 -76.0229703969 8.519078e+01 0.000000e+00 0.000000e+00
10505
2 -76.0229740769 3.679972e-06 4.437987e-05 8.017252e-04
10506
3 -76.0229743193 2.424214e-07 1.112497e-05 2.401065e-04
10507
4 -76.0229743467 2.737812e-08 3.022686e-06 7.346963e-05
10508
5 -76.0229743503 3.641716e-09 1.549622e-06 2.559201e-05
10509
6 -76.0229743505 1.667786e-10 4.392471e-07 4.744878e-06
10510
7 -76.0229743505 3.169021e-12 5.122201e-08 4.923607e-07
10511
8 -76.0229743505 1.847411e-13 8.491717e-09 1.339644e-07
10512
9 -76.0229743505 0.000000e+00 1.593677e-09 2.399670e-08
10513
10 -76.0229743505 -1.421085e-14 3.076656e-10 4.092372e-09
10514
11 -76.0229743505 -2.842171e-14 3.727039e-11 1.496674e-09
10707
10516
Correcting phases of orbitals.
10723
10532
7B2 3.922842 12A1 4.106351
10726
SCF total energy = -76.022974350739
10727
kinetic energy = 75.799503151464
10728
nuc. attr. energy = -198.846414453042
10729
elec. rep. energy = 47.023936950839
10730
potential energy = -151.822477502203
10731
virial theorem = 1.997060478083
10535
* SCF total energy = -76.022974350482
10536
kinetic energy = 75.799503136779
10537
nuc. attr. energy = -198.846414374357
10538
elec. rep. energy = 47.023936887096
10539
potential energy = -151.822477487261
10540
virial theorem = 1.997060477894
10732
10541
wavefunction norm = 1.000000000000
10733
10542
******************************************************************************
10734
tstop called on boromir.chem
10735
Thu Sep 16 15:16:10 2004
10543
tstop called on augustus.chemistry.gatech.edu
10544
Wed Mar 12 18:26:31 2008
10737
user time = 0.03 seconds = 0.00 minutes
10546
user time = 0.01 seconds = 0.00 minutes
10738
10547
system time = 0.00 seconds = 0.00 minutes
10739
10548
total time = 0 seconds = 0.00 minutes
10740
10549
******************************************************************************
10741
tstart called on boromir.chem
10742
Thu Sep 16 15:16:10 2004
10550
tstart called on augustus.chemistry.gatech.edu
10551
Wed Mar 12 18:26:31 2008
10745
10554
**************************************************
10746
* TRANSQT: Program to transform integrals from *
10555
* TRANSQT2: Program to transform integrals from *
10747
10556
* the SO basis to the MO basis. *
10749
10558
* Daniel, David, & Justin *
10751
10559
**************************************************
10754
10563
-----------------
10755
Wavefunction = CCSD
10756
Reference orbitals = RHF
10760
Delete Restricted Docc = No
10762
Memory (Mbytes) = 256.0
10764
First Tmp File = 150
10766
Source TEI File = 33
10775
Frozen Core OEI file = 35
10776
Sorted TEI file = 72
10777
Delete TEI source file = Yes
10778
Add TPDM Ref Part = No
10779
Do Bare OEI tranform = Yes
10780
Do FZC OEI tranform = Yes
10781
Tolerance = 1.0e-14
10785
Print Sorted TE Ints = No
10786
Print Sorted OE Ints = No
10788
Check C Orthonormality = No
10791
Semicanonical orbitals = No
10794
Chkpt File Parameters:
10796
Number of irreps = 4
10800
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
10801
----- ----- ----- ------ ------ ------ ------ ------
10807
Nuclear Repulsion Energy = 9.1678123279
10808
Total SCF Energy = -76.0229743507
10810
Reading one-electron integrals...done.
10812
Pre-sorting two-electron ints...
10815
Frozen core energy = 0.000000000000000
10816
Transforming two-electron ints...
10818
Sorting half-transformed integrals...
10819
Finished half-transform...
10820
Working on second half...
10822
Transformation finished.
10823
Two-electron integrals written to file72.
10825
Transforming one-electron integrals...
10826
One-electron integrals written to file 35.
10827
Frozen-core operator written to file 35.
10828
******************************************************************************
10829
tstop called on boromir.chem
10830
Thu Sep 16 15:16:12 2004
10832
user time = 0.19 seconds = 0.00 minutes
10833
system time = 1.46 seconds = 0.02 minutes
10834
total time = 2 seconds = 0.03 minutes
10835
******************************************************************************
10836
tstart called on boromir.chem
10837
Thu Sep 16 15:16:12 2004
10564
Wave function = CCSD
10568
Reference wfn = RHF
10570
Delete TEI File = Yes
10571
Memory (Mbytes) = 256.0
10575
--------------------
10576
Number of irreps = 4
10579
Number of active MOs = 25
10581
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
10582
----- ----- ------ ------ ------ ------ ------
10588
Nuclear Rep. energy (chkpt) = 9.16781229184910
10589
SCF energy (chkpt) = -76.02297435048200
10591
Presorting SO-basis two-electron integrals.
10592
Sorting File: SO Ints (pq,rs) nbuckets = 1
10593
Frozen-core energy = 0.000000000000000
10594
Starting first half-transformation.
10595
Sorting half-transformed integrals.
10596
Starting second half-transformation.
10597
Two-electron integral transformation complete.
10598
******************************************************************************
10599
tstop called on augustus.chemistry.gatech.edu
10600
Wed Mar 12 18:26:31 2008
10602
user time = 0.02 seconds = 0.00 minutes
10603
system time = 0.01 seconds = 0.00 minutes
10604
total time = 0 seconds = 0.00 minutes
10605
******************************************************************************
10606
tstart called on augustus.chemistry.gatech.edu
10607
Wed Mar 12 18:26:31 2008
10840
10610
**************************
10870
10640
B1 4 0 1 0 3 0
10871
10641
B2 7 0 1 0 6 0
10873
Nuclear Rep. energy (chkpt) = 9.16781232793831
10874
SCF energy (chkpt) = -76.02297435073862
10876
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
10877
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
10878
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
10880
One-electron energy = -123.04691130157771
10881
Two-electron (AA) energy = 14.44834249003313
10882
Two-electron (BB) energy = 14.44834249003313
10883
Two-electron (AB) energy = 23.40778213286771
10884
Two-electron energy = 37.85612462290084
10643
Nuclear Rep. energy (chkpt) = 9.16781229184910
10644
SCF energy (chkpt) = -76.02297435048200
10646
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
10647
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
10648
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
10649
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
10650
Total: 0.043 (MW) / 0.341 (MB)
10652
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
10653
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
10654
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
10655
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
10656
Total: 0.011 (MW) / 0.086 (MB)
10658
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
10659
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
10660
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
10661
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
10662
Total: 0.003 (MW) / 0.022 (MB)
10665
Sorting File: A <ij|kl> nbuckets = 1
10666
Sorting File: B(+) <ab|cd> nbuckets = 1
10667
Sorting File: C <ia|jb> nbuckets = 1
10668
Sorting File: D <ij|ab> nbuckets = 1
10669
Sorting File: E <ai|jk> nbuckets = 1
10670
Sorting File: F <ia|bc> nbuckets = 1
10671
One-electron energy = -123.04691123757806
10672
Two-electron (AA) energy = 14.44834247824979
10673
Two-electron (BB) energy = 14.44834247824979
10674
Two-electron (AB) energy = 23.40778211699710
10675
Two-electron energy = 37.85612459524689
10885
10676
Frozen-core energy (transqt) = 0.00000000000000
10886
Reference energy = -76.02297435073855
10677
Reference energy = -76.02297435048207
10887
10678
******************************************************************************
10888
tstop called on boromir.chem
10889
Thu Sep 16 15:16:12 2004
10679
tstop called on augustus.chemistry.gatech.edu
10680
Wed Mar 12 18:26:31 2008
10891
user time = 0.07 seconds = 0.00 minutes
10892
system time = 0.03 seconds = 0.00 minutes
10682
user time = 0.03 seconds = 0.00 minutes
10683
system time = 0.01 seconds = 0.00 minutes
10893
10684
total time = 0 seconds = 0.00 minutes
10894
10685
******************************************************************************
10895
tstart called on boromir.chem
10896
Thu Sep 16 15:16:12 2004
10686
tstart called on augustus.chemistry.gatech.edu
10687
Wed Mar 12 18:26:31 2008
10898
10689
**************************
10914
10705
Convergence = 1.0e-07
10915
10706
Restart = Yes
10918
10708
AO Basis = NONE
10919
10710
Cache Level = 2
10920
10711
Cache Type = LOW
10921
10712
Print Level = 0
10713
Num. of threads = 1
10922
10714
# Amps to Print = 10
10923
10715
Print MP2 Amps? = No
10924
10716
Analyze T2 Amps = No
10717
Print Pair Ener = No
10926
10720
Solving CC Amplitude Equations
10927
10721
------------------------------
10928
10722
Iter Energy RMS T1Diag D1Diag New D1Diag
10929
10723
---- --------------------- --------- ---------- ---------- ----------
10930
0 -0.199467519018032 0.000e+00 0.000000 0.000000 0.000000
10931
1 -0.203854348135838 2.688e-02 0.004410 0.008654 0.008654
10932
2 -0.207693121469651 9.525e-03 0.005042 0.010051 0.010051
10933
3 -0.208187634759761 2.676e-03 0.005546 0.011554 0.011554
10934
4 -0.208192374613360 6.188e-04 0.005597 0.011854 0.011854
10935
5 -0.208206281183653 1.950e-04 0.005633 0.012037 0.012037
10936
6 -0.208202640953726 6.148e-05 0.005646 0.012104 0.012104
10937
7 -0.208202084257124 1.505e-05 0.005650 0.012122 0.012122
10938
8 -0.208202076188547 2.788e-06 0.005650 0.012125 0.012125
10939
9 -0.208202003211165 6.552e-07 0.005650 0.012125 0.012125
10940
10 -0.208202022031454 1.381e-07 0.005650 0.012125 0.012125
10941
11 -0.208202020791133 2.702e-08 0.005650 0.012125 0.012125
10724
0 -0.199467519279280 0.000e+00 0.000000 0.000000 0.000000
10725
1 -0.203854348352700 2.688e-02 0.004410 0.008654 0.008654
10726
2 -0.207693121718616 9.525e-03 0.005042 0.010051 0.010051
10727
3 -0.208187635016449 2.676e-03 0.005546 0.011554 0.011554
10728
4 -0.208192374870043 6.188e-04 0.005597 0.011854 0.011854
10729
5 -0.208206281440631 1.950e-04 0.005633 0.012037 0.012037
10730
6 -0.208202641210563 6.148e-05 0.005646 0.012104 0.012104
10731
7 -0.208202084513955 1.505e-05 0.005650 0.012122 0.012122
10732
8 -0.208202076445374 2.788e-06 0.005650 0.012125 0.012125
10733
9 -0.208202003467990 6.552e-07 0.005650 0.012125 0.012125
10734
10 -0.208202022288280 1.381e-07 0.005650 0.012125 0.012125
10735
11 -0.208202021047959 2.702e-08 0.005650 0.012125 0.012125
10943
10737
Iterations converged.
10946
10740
Largest TIA Amplitudes:
10948
10742
3 11 0.0065377175
10950
10744
4 18 0.0052086915
10958
10752
Largest TIjAb Amplitudes:
10959
10753
3 3 11 11 -0.0518808636
10960
4 4 14 14 -0.0378282993
10961
2 2 2 2 -0.0299137318
10754
4 4 14 14 -0.0378282997
10755
2 2 2 2 -0.0299137330
10962
10756
4 4 15 15 -0.0286529778
10963
2 3 2 11 0.0252370890
10964
3 2 11 2 0.0252370890
10757
2 3 2 11 0.0252370896
10758
3 2 11 2 0.0252370896
10965
10759
3 4 11 16 -0.0247696919
10966
10760
4 3 16 11 -0.0247696919
10967
4 4 16 16 -0.0246222458
10968
3 4 11 14 0.0241911010
10761
4 4 16 16 -0.0246222457
10762
3 4 11 14 -0.0241911011
10970
SCF energy (chkpt) = -76.022974350738622
10971
Reference energy (file100) = -76.022974350738551
10972
MP2 correlation energy = -0.199467519018032
10973
Total MP2 energy = -76.222441869756580
10974
CCSD correlation energy = -0.208202020791133
10975
Total CCSD energy = -76.231176371529685
10764
SCF energy (chkpt) = -76.022974350482002
10765
Reference energy (file100) = -76.022974350482073
10766
MP2 correlation energy = -0.199467519279280
10767
* MP2 total energy = -76.222441869761354
10768
CCSD correlation energy = -0.208202021047959
10769
* CCSD total energy = -76.231176371530026
10977
10771
******************************************************************************
10978
tstop called on boromir.chem
10979
Thu Sep 16 15:16:13 2004
10772
tstop called on augustus.chemistry.gatech.edu
10773
Wed Mar 12 18:26:32 2008
10981
user time = 0.40 seconds = 0.01 minutes
10982
system time = 0.30 seconds = 0.01 minutes
10775
user time = 0.18 seconds = 0.00 minutes
10776
system time = 0.10 seconds = 0.00 minutes
10983
10777
total time = 1 seconds = 0.02 minutes
10985
10779
******* OPTKING: --energy_save
10987
Cartesian geometry and possibly gradient in a.u. with masses
10988
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1244742858
10989
1.0 1.00782503 0.0000000000 1.4333630455 0.9877486221
10990
1.0 1.00782503 0.0000000000 -1.4333630455 0.9877486221
10781
Cartesian geometry in a.u. with masses
10782
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244742862
10783
1.0 1.00782503 0.0000000000 1.4333630517 0.9877486253
10784
1.0 1.00782503 0.0000000000 -1.4333630517 0.9877486253
10992
10786
Simple Internal Coordinates and Values
10994
10788
(1 1 2) (0.96006950)
10995
10789
(2 1 3) (0.96006950)
10997
(3 2 1 3) (104.38040834)
10791
(3 2 1 3) (104.38040840)
10998
10792
Saving energy.
10999
10793
Energy written: -76.2311763715
11000
10794
Deleting CC binary files
11041
10835
------------------------------------------------------
11043
10837
Cartesian geometry and possibly gradient in a.u. with masses
11044
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249068230
11045
1.0 1.00782503 0.0000000000 1.4309622695 0.9911809620
11046
1.0 1.00782503 0.0000000000 -1.4309622695 0.9911809620
11047
-0.0000000000 -0.0000000000 0.0000046344
11048
-0.0000000000 -0.0000041786 -0.0000023172
11049
-0.0000000000 0.0000041786 -0.0000023172
11050
Searching for geometrical constraints...
10838
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249068234
10839
1.0 1.00782503 0.0000000000 1.4309622757 0.9911809652
10840
1.0 1.00782503 0.0000000000 -1.4309622757 0.9911809652
10841
-0.0000000000 -0.0000000000 0.0000046341
10842
-0.0000000000 -0.0000041785 -0.0000023170
10843
-0.0000000000 0.0000041785 -0.0000023170
10845
Searching for geometrical constraints...none found.
11051
10847
Simple Internal Coordinates and Values
11053
10849
(1 1 2) (0.96032258)
11054
10850
(2 1 3) (0.96032258)
11056
(3 2 1 3) (104.09466431)
10852
(3 2 1 3) (104.09466437)
11058
10854
** Taking normal optimization step. **
11079
10875
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
11080
10876
Value Force Displacement New Value
11081
1 -1.48466400 -0.00005527 -0.00000667 -1.48467067
11082
2 1.71492120 0.00000192 0.00000401 1.71492521
11083
MAX force: 0.0000552741 RMS force: 0.0000391084
10877
1 -1.48466401 -0.00005527 -0.00000667 -1.48467068
10878
2 1.71492120 0.00000193 0.00000401 1.71492521
10879
MAX force: 0.0000552716 RMS force: 0.0000391066
11085
10881
Back-transformation to cartesian coordinates...
11086
10882
Iter RMS Delta(dx) RMS Delta(dq)
11087
2 0.000002339588 0.000000000015
10883
2 0.000002339556 0.000000000015
11088
10884
3 0.000000000004 0.000000000000
11089
10885
Convergence to displaced geometry took 3 iterations.
11091
10887
New Cartesian Geometry in a.u.
11092
8.0 0.0000000000 0.0000000000 -0.1249070497
11093
1.0 0.0000000000 1.4309714726 0.9911827612
11094
1.0 0.0000000000 -1.4309714726 0.9911827612
10888
8.0 0.0000000000 0.0000000000 -0.1249070501
10889
1.0 0.0000000000 1.4309714788 0.9911827638
10890
1.0 0.0000000000 -1.4309714788 0.9911827638
11096
10892
Geometry written to chkpt
11098
10894
******** OPTKING execution completed ********
11100
10896
******************************************************************************
11101
tstart called on boromir.chem
11102
Thu Sep 16 15:16:13 2004
10897
tstart called on augustus.chemistry.gatech.edu
10898
Wed Mar 12 18:26:33 2008
11104
10900
--------------------------------------------
11105
10901
CINTS: An integrals program written in C
11186
10984
wrote 6516 integrals to file92
11188
10986
iter total energy delta E delta P diiser
11189
1 -76.0229392361 8.518897e+01 0.000000e+00 0.000000e+00
11190
2 -76.0229392361 1.176659e-11 5.036237e-08 1.309809e-06
11191
3 -76.0229392361 9.663381e-13 1.665723e-08 5.996167e-07
11192
4 -76.0229392361 1.705303e-13 6.429877e-09 1.971684e-07
11193
5 -76.0229392361 2.842171e-14 2.448821e-09 5.263071e-08
11194
6 -76.0229392361 -4.263256e-14 9.075512e-10 1.309337e-08
11195
7 -76.0229392361 0.000000e+00 1.540250e-10 2.079159e-09
11196
8 -76.0229392361 5.684342e-14 1.529206e-11 2.698641e-10
10987
1 -76.0229392359 8.518897e+01 0.000000e+00 0.000000e+00
10988
2 -76.0229392359 1.172396e-11 6.491000e-08 1.309766e-06
10989
3 -76.0229392359 9.521273e-13 1.784950e-08 5.995799e-07
10990
4 -76.0229392359 1.989520e-13 8.043931e-09 1.971577e-07
10991
5 -76.0229392359 2.842171e-14 3.026505e-09 5.262724e-08
10992
6 -76.0229392359 1.421085e-14 1.113139e-09 1.309264e-08
10993
7 -76.0229392359 1.421085e-14 1.831422e-10 2.079065e-09
10994
8 -76.0229392359 -2.842171e-14 1.836802e-11 2.698478e-10
11198
10996
Correcting phases of orbitals.
11214
11012
7B2 3.923502 12A1 4.104823
11217
SCF total energy = -76.022939236128
11218
kinetic energy = 75.799001198755
11219
nuc. attr. energy = -198.841674950104
11220
elec. rep. energy = 47.019734515221
11221
potential energy = -151.821940434883
11222
virial theorem = 1.997054335972
11015
* SCF total energy = -76.022939235888
11016
kinetic energy = 75.799001184890
11017
nuc. attr. energy = -198.841674876040
11018
elec. rep. energy = 47.019734455261
11019
potential energy = -151.821940420779
11020
virial theorem = 1.997054335793
11223
11021
wavefunction norm = 1.000000000000
11224
11022
******************************************************************************
11225
tstop called on boromir.chem
11226
Thu Sep 16 15:16:13 2004
11023
tstop called on augustus.chemistry.gatech.edu
11024
Wed Mar 12 18:26:33 2008
11228
user time = 0.02 seconds = 0.00 minutes
11229
system time = 0.01 seconds = 0.00 minutes
11026
user time = 0.01 seconds = 0.00 minutes
11027
system time = 0.00 seconds = 0.00 minutes
11230
11028
total time = 0 seconds = 0.00 minutes
11231
11029
******************************************************************************
11232
tstart called on boromir.chem
11233
Thu Sep 16 15:16:13 2004
11030
tstart called on augustus.chemistry.gatech.edu
11031
Wed Mar 12 18:26:33 2008
11236
11034
**************************************************
11237
* TRANSQT: Program to transform integrals from *
11035
* TRANSQT2: Program to transform integrals from *
11238
11036
* the SO basis to the MO basis. *
11240
11038
* Daniel, David, & Justin *
11242
11039
**************************************************
11245
11043
-----------------
11246
Wavefunction = CCSD
11247
Reference orbitals = RHF
11251
Delete Restricted Docc = No
11253
Memory (Mbytes) = 256.0
11255
First Tmp File = 150
11257
Source TEI File = 33
11266
Frozen Core OEI file = 35
11267
Sorted TEI file = 72
11268
Delete TEI source file = Yes
11269
Add TPDM Ref Part = No
11270
Do Bare OEI tranform = Yes
11271
Do FZC OEI tranform = Yes
11272
Tolerance = 1.0e-14
11276
Print Sorted TE Ints = No
11277
Print Sorted OE Ints = No
11279
Check C Orthonormality = No
11282
Semicanonical orbitals = No
11285
Chkpt File Parameters:
11287
Number of irreps = 4
11291
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
11292
----- ----- ----- ------ ------ ------ ------ ------
11298
Nuclear Repulsion Energy = 9.1660299452
11299
Total SCF Energy = -76.0229392361
11301
Reading one-electron integrals...done.
11303
Pre-sorting two-electron ints...
11306
Frozen core energy = 0.000000000000000
11307
Transforming two-electron ints...
11309
Sorting half-transformed integrals...
11310
Finished half-transform...
11311
Working on second half...
11313
Transformation finished.
11314
Two-electron integrals written to file72.
11316
Transforming one-electron integrals...
11317
One-electron integrals written to file 35.
11318
Frozen-core operator written to file 35.
11319
******************************************************************************
11320
tstop called on boromir.chem
11321
Thu Sep 16 15:16:15 2004
11323
user time = 0.18 seconds = 0.00 minutes
11324
system time = 1.48 seconds = 0.02 minutes
11325
total time = 2 seconds = 0.03 minutes
11326
******************************************************************************
11327
tstart called on boromir.chem
11328
Thu Sep 16 15:16:15 2004
11044
Wave function = CCSD
11048
Reference wfn = RHF
11050
Delete TEI File = Yes
11051
Memory (Mbytes) = 256.0
11055
--------------------
11056
Number of irreps = 4
11059
Number of active MOs = 25
11061
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
11062
----- ----- ------ ------ ------ ------ ------
11068
Nuclear Rep. energy (chkpt) = 9.16602991118958
11069
SCF energy (chkpt) = -76.02293923588846
11071
Presorting SO-basis two-electron integrals.
11072
Sorting File: SO Ints (pq,rs) nbuckets = 1
11073
Frozen-core energy = 0.000000000000000
11074
Starting first half-transformation.
11075
Sorting half-transformed integrals.
11076
Starting second half-transformation.
11077
Two-electron integral transformation complete.
11078
******************************************************************************
11079
tstop called on augustus.chemistry.gatech.edu
11080
Wed Mar 12 18:26:33 2008
11082
user time = 0.02 seconds = 0.00 minutes
11083
system time = 0.01 seconds = 0.00 minutes
11084
total time = 0 seconds = 0.00 minutes
11085
******************************************************************************
11086
tstart called on augustus.chemistry.gatech.edu
11087
Wed Mar 12 18:26:33 2008
11331
11090
**************************
11361
11120
B1 4 0 1 0 3 0
11362
11121
B2 7 0 1 0 6 0
11364
Nuclear Rep. energy (chkpt) = 9.16602994520644
11365
SCF energy (chkpt) = -76.02293923612794
11367
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
11368
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
11369
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
11371
One-electron energy = -123.04267375134893
11372
Two-electron (AA) energy = 14.44729090319146
11373
Two-electron (BB) energy = 14.44729090319146
11374
Two-electron (AB) energy = 23.40641366682311
11375
Two-electron energy = 37.85370457001457
11123
Nuclear Rep. energy (chkpt) = 9.16602991118958
11124
SCF energy (chkpt) = -76.02293923588846
11126
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
11127
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
11128
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
11129
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
11130
Total: 0.043 (MW) / 0.341 (MB)
11132
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
11133
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
11134
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
11135
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
11136
Total: 0.011 (MW) / 0.086 (MB)
11138
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
11139
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
11140
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
11141
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
11142
Total: 0.003 (MW) / 0.022 (MB)
11145
Sorting File: A <ij|kl> nbuckets = 1
11146
Sorting File: B(+) <ab|cd> nbuckets = 1
11147
Sorting File: C <ia|jb> nbuckets = 1
11148
Sorting File: D <ij|ab> nbuckets = 1
11149
Sorting File: E <ai|jk> nbuckets = 1
11150
Sorting File: F <ia|bc> nbuckets = 1
11151
One-electron energy = -123.04267369114993
11152
Two-electron (AA) energy = 14.44729089213946
11153
Two-electron (BB) energy = 14.44729089213946
11154
Two-electron (AB) energy = 23.40641365193244
11155
Two-electron energy = 37.85370454407190
11376
11156
Frozen-core energy (transqt) = 0.00000000000000
11377
Reference energy = -76.02293923612793
11157
Reference energy = -76.02293923588844
11378
11158
******************************************************************************
11379
tstop called on boromir.chem
11380
Thu Sep 16 15:16:15 2004
11159
tstop called on augustus.chemistry.gatech.edu
11160
Wed Mar 12 18:26:33 2008
11382
user time = 0.06 seconds = 0.00 minutes
11383
system time = 0.03 seconds = 0.00 minutes
11162
user time = 0.02 seconds = 0.00 minutes
11163
system time = 0.01 seconds = 0.00 minutes
11384
11164
total time = 0 seconds = 0.00 minutes
11385
11165
******************************************************************************
11386
tstart called on boromir.chem
11387
Thu Sep 16 15:16:15 2004
11166
tstart called on augustus.chemistry.gatech.edu
11167
Wed Mar 12 18:26:33 2008
11389
11169
**************************
11405
11185
Convergence = 1.0e-07
11406
11186
Restart = Yes
11409
11188
AO Basis = NONE
11410
11190
Cache Level = 2
11411
11191
Cache Type = LOW
11412
11192
Print Level = 0
11193
Num. of threads = 1
11413
11194
# Amps to Print = 10
11414
11195
Print MP2 Amps? = No
11415
11196
Analyze T2 Amps = No
11197
Print Pair Ener = No
11417
11200
Solving CC Amplitude Equations
11418
11201
------------------------------
11419
11202
Iter Energy RMS T1Diag D1Diag New D1Diag
11420
11203
---- --------------------- --------- ---------- ---------- ----------
11421
0 -0.199507987207351 0.000e+00 0.000000 0.000000 0.000000
11422
1 -0.203886818791808 2.690e-02 0.004416 0.008666 0.008666
11423
2 -0.207728797716696 9.535e-03 0.005048 0.010059 0.010059
11424
3 -0.208224876983463 2.681e-03 0.005553 0.011563 0.011563
11425
4 -0.208229542326283 6.192e-04 0.005604 0.011861 0.011861
11426
5 -0.208243493736739 1.948e-04 0.005640 0.012044 0.012044
11427
6 -0.208239864240161 6.139e-05 0.005653 0.012110 0.012110
11428
7 -0.208239308986959 1.504e-05 0.005656 0.012128 0.012128
11429
8 -0.208239300630813 2.790e-06 0.005657 0.012131 0.012131
11430
9 -0.208239227606478 6.565e-07 0.005657 0.012131 0.012131
11431
10 -0.208239246462890 1.384e-07 0.005657 0.012131 0.012131
11432
11 -0.208239245223474 2.706e-08 0.005657 0.012131 0.012131
11204
0 -0.199507987450411 0.000e+00 0.000000 0.000000 0.000000
11205
1 -0.203886818993669 2.690e-02 0.004416 0.008666 0.008666
11206
2 -0.207728797948665 9.535e-03 0.005048 0.010059 0.010059
11207
3 -0.208224877222595 2.681e-03 0.005553 0.011563 0.011563
11208
4 -0.208229542565419 6.192e-04 0.005604 0.011861 0.011861
11209
5 -0.208243493976150 1.948e-04 0.005640 0.012044 0.012044
11210
6 -0.208239864479437 6.139e-05 0.005653 0.012110 0.012110
11211
7 -0.208239309226230 1.504e-05 0.005656 0.012128 0.012128
11212
8 -0.208239300870081 2.790e-06 0.005657 0.012131 0.012131
11213
9 -0.208239227845744 6.565e-07 0.005657 0.012131 0.012131
11214
10 -0.208239246702157 1.384e-07 0.005657 0.012131 0.012131
11215
11 -0.208239245462740 2.706e-08 0.005657 0.012131 0.012131
11434
11217
Iterations converged.
11437
11220
Largest TIA Amplitudes:
11439
11222
3 11 0.0065466921
11440
11223
4 14 -0.0062475939
11444
11227
2 5 -0.0039399852
11447
11230
2 1 -0.0022553726
11449
11232
Largest TIjAb Amplitudes:
11450
11233
3 3 11 11 -0.0518793071
11451
4 4 14 14 -0.0379373325
11452
2 2 2 2 -0.0294113065
11234
4 4 14 14 -0.0379373329
11235
2 2 2 2 -0.0294113077
11453
11236
4 4 15 15 -0.0286547958
11454
2 3 2 11 -0.0249427920
11455
3 2 11 2 -0.0249427920
11456
3 4 11 16 -0.0247884039
11457
4 3 16 11 -0.0247884039
11237
2 3 2 11 -0.0249427927
11238
3 2 11 2 -0.0249427927
11239
3 4 11 16 -0.0247884038
11240
4 3 16 11 -0.0247884038
11458
11241
4 4 16 16 -0.0246485196
11459
11242
3 4 11 14 0.0242059524
11461
SCF energy (chkpt) = -76.022939236127939
11462
Reference energy (file100) = -76.022939236127925
11463
MP2 correlation energy = -0.199507987207351
11464
Total MP2 energy = -76.222447223335280
11465
CCSD correlation energy = -0.208239245223474
11466
Total CCSD energy = -76.231178481351392
11244
SCF energy (chkpt) = -76.022939235888458
11245
Reference energy (file100) = -76.022939235888444
11246
MP2 correlation energy = -0.199507987450411
11247
* MP2 total energy = -76.222447223338861
11248
CCSD correlation energy = -0.208239245462740
11249
* CCSD total energy = -76.231178481351179
11468
11251
******************************************************************************
11469
tstop called on boromir.chem
11470
Thu Sep 16 15:16:16 2004
11252
tstop called on augustus.chemistry.gatech.edu
11253
Wed Mar 12 18:26:34 2008
11472
user time = 0.42 seconds = 0.01 minutes
11473
system time = 0.28 seconds = 0.00 minutes
11255
user time = 0.18 seconds = 0.00 minutes
11256
system time = 0.11 seconds = 0.00 minutes
11474
11257
total time = 1 seconds = 0.02 minutes
11476
11259
******* OPTKING: --disp_irrep --irrep 1
11478
Cartesian geometry and possibly gradient in a.u. with masses
11479
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249070497
11480
1.0 1.00782503 0.0000000000 1.4309714726 0.9911827612
11481
1.0 1.00782503 0.0000000000 -1.4309714726 0.9911827612
11261
Cartesian geometry in a.u. with masses
11262
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249070501
11263
1.0 1.00782503 0.0000000000 1.4309714788 0.9911827638
11264
1.0 1.00782503 0.0000000000 -1.4309714788 0.9911827638
11483
11266
Simple Internal Coordinates and Values
11485
(1 1 2) (0.96032707)
11486
(2 1 3) (0.96032707)
11268
(1 1 2) (0.96032708)
11269
(2 1 3) (0.96032708)
11488
(3 2 1 3) (104.09492083)
11271
(3 2 1 3) (104.09492093)
11490
11273
Symmetry Adapted Internal Coordinates = (
11491
11274
("A1 " (1 2 3)
11507
11290
Back-transformation to cartesian coordinates...
11508
11291
Iter RMS Delta(dx) RMS Delta(dq)
11509
2 0.001606775903 0.000000756121
11292
2 0.001606775904 0.000000756121
11510
11293
3 0.000000277188 0.000000000000
11511
11294
4 0.000000000000 0.000000000000
11512
11295
Convergence to displaced geometry took 4 iterations.
11514
11297
Displaced geometry 1 in a.u.
11516
8.0 0.0000000000 0.0000000000 -0.1253369615
11517
1.0 0.0000000000 1.4364266491 0.9945942671
11518
1.0 0.0000000000 -1.4364266491 0.9945942671
11299
8.0 0.0000000000 0.0000000000 -0.1253369619
11300
1.0 0.0000000000 1.4364266553 0.9945942697
11301
1.0 0.0000000000 -1.4364266553 0.9945942697
11520
11303
Back-transformation to cartesian coordinates...
11521
11304
Iter RMS Delta(dx) RMS Delta(dq)
11522
2 0.001606775903 0.000000761690
11305
2 0.001606775904 0.000000761690
11523
11306
3 0.000000277194 0.000000000000
11524
11307
4 0.000000000000 0.000000000000
11525
11308
Convergence to displaced geometry took 4 iterations.
11527
11310
Displaced geometry 2 in a.u.
11529
8.0 0.0000000000 -0.0000000000 -0.1244769235
11530
1.0 0.0000000000 1.4255177172 0.9877695534
11531
1.0 0.0000000000 -1.4255177172 0.9877695534
11312
8.0 0.0000000000 0.0000000000 -0.1244769238
11313
1.0 0.0000000000 1.4255177233 0.9877695560
11314
1.0 0.0000000000 -1.4255177233 0.9877695560
11533
11316
Back-transformation to cartesian coordinates...
11534
11317
Iter RMS Delta(dx) RMS Delta(dq)
11535
2 0.001047948861 0.000002554235
11318
2 0.001047948865 0.000002554235
11536
11319
3 0.000001409897 0.000000000002
11537
11320
4 0.000000000001 0.000000000000
11538
11321
Convergence to displaced geometry took 4 iterations.
11540
11323
Displaced geometry 3 in a.u.
11542
8.0 0.0000000000 0.0000000000 -0.1253390233
11543
1.0 0.0000000000 1.4285603277 0.9946106278
11544
1.0 0.0000000000 -1.4285603277 0.9946106278
11325
8.0 0.0000000000 0.0000000000 -0.1253390236
11326
1.0 0.0000000000 1.4285603338 0.9946106304
11327
1.0 0.0000000000 -1.4285603338 0.9946106304
11546
11329
Back-transformation to cartesian coordinates...
11547
11330
Iter RMS Delta(dx) RMS Delta(dq)
11548
2 0.001047948861 0.000002552033
11331
2 0.001047948865 0.000002552033
11549
11332
3 0.000001409861 0.000000000002
11550
11333
4 0.000000000001 0.000000000000
11551
11334
Convergence to displaced geometry took 4 iterations.
11553
11336
Displaced geometry 4 in a.u.
11555
8.0 0.0000000000 0.0000000000 -0.1244745100
11556
1.0 0.0000000000 1.4333722530 0.9877504017
11557
1.0 0.0000000000 -1.4333722530 0.9877504017
11338
8.0 0.0000000000 0.0000000000 -0.1244745104
11339
1.0 0.0000000000 1.4333722592 0.9877504043
11340
1.0 0.0000000000 -1.4333722592 0.9877504043
11558
11341
Produced a total of 4 displacements.
11560
11343
******** OPTKING execution completed ********
11572
11355
1 0.0000000 0.0000000 -0.1253370
11573
2 0.0000000 1.4364266 0.9945943
11574
3 0.0000000 -1.4364266 0.9945943
11356
2 0.0000000 1.4364267 0.9945943
11357
3 0.0000000 -1.4364267 0.9945943
11576
11359
******** OPTKING execution completed ********
11578
11361
******************************************************************************
11579
tstart called on boromir.chem
11580
Thu Sep 16 15:16:16 2004
11362
tstart called on augustus.chemistry.gatech.edu
11363
Wed Mar 12 18:26:35 2008
11583
11366
-Geometry before Center-of-Mass shift (a.u.):
11585
11368
------------ ----------------- ----------------- -----------------
11586
OXYGEN 0.000000000000 0.000000000000 -0.125336961514
11587
HYDROGEN 0.000000000000 1.436426649108 0.994594267142
11588
HYDROGEN 0.000000000000 -1.436426649108 0.994594267142
11369
OXYGEN 0.000000000000 0.000000000000 -0.125336961857
11370
HYDROGEN 0.000000000000 1.436426655307 0.994594269731
11371
HYDROGEN 0.000000000000 -1.436426655307 0.994594269731
11591
11374
-Rotational constants (cm-1) :
11653
11436
-Unique atoms in the canonical coordinate system (a.u.):
11655
11438
------------ ----------------- ----------------- -----------------
11656
OXYGEN 0.000000000000 -0.000000000000 -0.125336961514
11657
HYDROGEN 0.000000000000 1.436426649108 0.994594267142
11439
OXYGEN 0.000000000000 0.000000000000 -0.125336961857
11440
HYDROGEN 0.000000000000 1.436426655307 0.994594269731
11660
11443
-Geometry in the canonical coordinate system (a.u.):
11662
11445
------------ ----------------- ----------------- -----------------
11663
OXYGEN 0.000000000000 -0.000000000000 -0.125336961514
11664
HYDROGEN 0.000000000000 1.436426649108 0.994594267142
11665
HYDROGEN 0.000000000000 -1.436426649108 0.994594267142
11446
OXYGEN 0.000000000000 0.000000000000 -0.125336961857
11447
HYDROGEN 0.000000000000 1.436426655307 0.994594269731
11448
HYDROGEN 0.000000000000 -1.436426655307 0.994594269731
11668
11451
-Geometry in the canonical coordinate system (Angstrom):
11670
11453
------------ ----------------- ----------------- -----------------
11671
OXYGEN 0.000000000000 -0.000000000000 -0.066325468492
11672
HYDROGEN 0.000000000000 0.760124302565 0.526316658157
11673
HYDROGEN 0.000000000000 -0.760124302565 0.526316658157
11454
OXYGEN 0.000000000000 0.000000000000 -0.066325468673
11455
HYDROGEN 0.000000000000 0.760124305846 0.526316659527
11456
HYDROGEN 0.000000000000 -0.760124305846 0.526316659527
11676
11459
-Geometry in the reference coordinate system (a.u.):
11678
11461
------------ ----------------- ----------------- -----------------
11679
OXYGEN 0.000000000000 -0.000000000000 -0.125336961514
11680
HYDROGEN 0.000000000000 1.436426649108 0.994594267142
11681
HYDROGEN 0.000000000000 -1.436426649108 0.994594267142
11462
OXYGEN 0.000000000000 0.000000000000 -0.125336961857
11463
HYDROGEN 0.000000000000 1.436426655307 0.994594269731
11464
HYDROGEN 0.000000000000 -1.436426655307 0.994594269731
11684
11467
--------------------------------------------------------------------------
11686
Nuclear Repulsion Energy (a.u.) = 9.132445482528
11469
Nuclear Repulsion Energy (a.u.) = 9.132445448759
11688
11471
-The Interatomic Distances in angstroms:
11735
11518
Wrote 13617 two-electron integrals to IWL file 33
11737
11520
******************************************************************************
11738
tstop called on boromir.chem
11739
Thu Sep 16 15:16:16 2004
11521
tstop called on augustus.chemistry.gatech.edu
11522
Wed Mar 12 18:26:35 2008
11741
user time = 0.05 seconds = 0.00 minutes
11742
system time = 0.01 seconds = 0.00 minutes
11524
user time = 0.01 seconds = 0.00 minutes
11525
system time = 0.00 seconds = 0.00 minutes
11743
11526
total time = 0 seconds = 0.00 minutes
11744
11527
******************************************************************************
11745
tstart called on boromir.chem
11746
Thu Sep 16 15:16:16 2004
11528
tstart called on augustus.chemistry.gatech.edu
11529
Wed Mar 12 18:26:35 2008
11749
11532
------------------------------------------
11793
11578
wrote 6516 integrals to file92
11795
11580
iter total energy delta E delta P diiser
11796
1 -76.0226600447 8.515511e+01 0.000000e+00 0.000000e+00
11797
2 -76.0226697069 9.662215e-06 5.010172e-05 1.214629e-03
11798
3 -76.0226706817 9.747435e-07 1.659172e-05 5.775546e-04
11799
4 -76.0226708936 2.119379e-07 7.403251e-06 1.915815e-04
11800
5 -76.0226709108 1.713830e-08 2.818511e-06 5.196584e-05
11801
6 -76.0226709118 9.968630e-10 8.222469e-07 1.171884e-05
11802
7 -76.0226709118 3.703349e-11 1.585540e-07 1.649204e-06
11803
8 -76.0226709118 7.673862e-13 1.453014e-08 2.678165e-07
11804
9 -76.0226709118 4.263256e-14 3.436042e-09 6.727402e-08
11805
10 -76.0226709118 -4.263256e-14 5.545702e-10 6.538434e-09
11806
11 -76.0226709118 2.842171e-14 6.031670e-11 2.671504e-09
11581
1 -76.0226600444 8.515511e+01 0.000000e+00 0.000000e+00
11582
2 -76.0226697067 9.662213e-06 6.460427e-05 1.214629e-03
11583
3 -76.0226706814 9.747434e-07 1.796470e-05 5.775545e-04
11584
4 -76.0226708933 2.119379e-07 9.337910e-06 1.915815e-04
11585
5 -76.0226709105 1.713832e-08 3.471682e-06 5.196584e-05
11586
6 -76.0226709115 9.968488e-10 1.007139e-06 1.171884e-05
11587
7 -76.0226709115 3.707612e-11 1.899916e-07 1.649204e-06
11588
8 -76.0226709115 7.389644e-13 1.734344e-08 2.678165e-07
11589
9 -76.0226709115 0.000000e+00 4.216523e-09 6.727402e-08
11590
10 -76.0226709115 -8.526513e-14 6.991754e-10 6.538434e-09
11591
11 -76.0226709115 9.947598e-14 6.388060e-11 2.671504e-09
11808
11593
Correcting phases of orbitals.
11824
11609
7B2 3.918052 12A1 4.102486
11827
SCF total energy = -76.022670911800
11828
kinetic energy = 75.785402073400
11829
nuc. attr. energy = -198.768318670547
11830
elec. rep. energy = 46.960245685346
11831
potential energy = -151.808072985200
11832
virial theorem = 1.996878972607
11612
* SCF total energy = -76.022670911511
11613
kinetic energy = 75.785402059702
11614
nuc. attr. energy = -198.768318596989
11615
elec. rep. energy = 46.960245625775
11616
potential energy = -151.808072971213
11617
virial theorem = 1.996878972431
11833
11618
wavefunction norm = 1.000000000000
11834
11619
******************************************************************************
11835
tstop called on boromir.chem
11836
Thu Sep 16 15:16:16 2004
11620
tstop called on augustus.chemistry.gatech.edu
11621
Wed Mar 12 18:26:35 2008
11838
user time = 0.03 seconds = 0.00 minutes
11623
user time = 0.01 seconds = 0.00 minutes
11839
11624
system time = 0.00 seconds = 0.00 minutes
11840
11625
total time = 0 seconds = 0.00 minutes
11841
11626
******************************************************************************
11842
tstart called on boromir.chem
11843
Thu Sep 16 15:16:16 2004
11627
tstart called on augustus.chemistry.gatech.edu
11628
Wed Mar 12 18:26:35 2008
11846
11631
**************************************************
11847
* TRANSQT: Program to transform integrals from *
11632
* TRANSQT2: Program to transform integrals from *
11848
11633
* the SO basis to the MO basis. *
11850
11635
* Daniel, David, & Justin *
11852
11636
**************************************************
11855
11640
-----------------
11856
Wavefunction = CCSD
11857
Reference orbitals = RHF
11861
Delete Restricted Docc = No
11863
Memory (Mbytes) = 256.0
11865
First Tmp File = 150
11867
Source TEI File = 33
11876
Frozen Core OEI file = 35
11877
Sorted TEI file = 72
11878
Delete TEI source file = Yes
11879
Add TPDM Ref Part = No
11880
Do Bare OEI tranform = Yes
11881
Do FZC OEI tranform = Yes
11882
Tolerance = 1.0e-14
11886
Print Sorted TE Ints = No
11887
Print Sorted OE Ints = No
11889
Check C Orthonormality = No
11892
Semicanonical orbitals = No
11895
Chkpt File Parameters:
11897
Number of irreps = 4
11901
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
11902
----- ----- ----- ------ ------ ------ ------ ------
11908
Nuclear Repulsion Energy = 9.1324454825
11909
Total SCF Energy = -76.0226709118
11911
Reading one-electron integrals...done.
11913
Pre-sorting two-electron ints...
11916
Frozen core energy = 0.000000000000000
11917
Transforming two-electron ints...
11919
Sorting half-transformed integrals...
11920
Finished half-transform...
11921
Working on second half...
11923
Transformation finished.
11924
Two-electron integrals written to file72.
11926
Transforming one-electron integrals...
11927
One-electron integrals written to file 35.
11928
Frozen-core operator written to file 35.
11929
******************************************************************************
11930
tstop called on boromir.chem
11931
Thu Sep 16 15:16:18 2004
11933
user time = 0.29 seconds = 0.00 minutes
11934
system time = 1.37 seconds = 0.02 minutes
11935
total time = 2 seconds = 0.03 minutes
11936
******************************************************************************
11937
tstart called on boromir.chem
11938
Thu Sep 16 15:16:18 2004
11641
Wave function = CCSD
11645
Reference wfn = RHF
11647
Delete TEI File = Yes
11648
Memory (Mbytes) = 256.0
11652
--------------------
11653
Number of irreps = 4
11656
Number of active MOs = 25
11658
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
11659
----- ----- ------ ------ ------ ------ ------
11665
Nuclear Rep. energy (chkpt) = 9.13244544875926
11666
SCF energy (chkpt) = -76.02267091151087
11668
Presorting SO-basis two-electron integrals.
11669
Sorting File: SO Ints (pq,rs) nbuckets = 1
11670
Frozen-core energy = 0.000000000000000
11671
Starting first half-transformation.
11672
Sorting half-transformed integrals.
11673
Starting second half-transformation.
11674
Two-electron integral transformation complete.
11675
******************************************************************************
11676
tstop called on augustus.chemistry.gatech.edu
11677
Wed Mar 12 18:26:35 2008
11679
user time = 0.02 seconds = 0.00 minutes
11680
system time = 0.01 seconds = 0.00 minutes
11681
total time = 0 seconds = 0.00 minutes
11682
******************************************************************************
11683
tstart called on augustus.chemistry.gatech.edu
11684
Wed Mar 12 18:26:35 2008
11941
11687
**************************
11971
11717
B1 4 0 1 0 3 0
11972
11718
B2 7 0 1 0 6 0
11974
Nuclear Rep. energy (chkpt) = 9.13244548252819
11975
SCF energy (chkpt) = -76.02267091180043
11977
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
11978
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
11979
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
11981
One-electron energy = -122.98291659714678
11982
Two-electron (AA) energy = 14.43624980346106
11983
Two-electron (BB) energy = 14.43624980346106
11984
Two-electron (AB) energy = 23.39155039935708
11985
Two-electron energy = 37.82780020281813
11720
Nuclear Rep. energy (chkpt) = 9.13244544875926
11721
SCF energy (chkpt) = -76.02267091151087
11723
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
11724
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
11725
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
11726
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
11727
Total: 0.043 (MW) / 0.341 (MB)
11729
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
11730
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
11731
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
11732
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
11733
Total: 0.011 (MW) / 0.086 (MB)
11735
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
11736
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
11737
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
11738
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
11739
Total: 0.003 (MW) / 0.022 (MB)
11742
Sorting File: A <ij|kl> nbuckets = 1
11743
Sorting File: B(+) <ab|cd> nbuckets = 1
11744
Sorting File: C <ia|jb> nbuckets = 1
11745
Sorting File: D <ij|ab> nbuckets = 1
11746
Sorting File: E <ai|jk> nbuckets = 1
11747
Sorting File: F <ia|bc> nbuckets = 1
11748
One-electron energy = -122.98291653728607
11749
Two-electron (AA) energy = 14.43624979246830
11750
Two-electron (BB) energy = 14.43624979246830
11751
Two-electron (AB) energy = 23.39155038454771
11752
Two-electron energy = 37.82780017701600
11986
11753
Frozen-core energy (transqt) = 0.00000000000000
11987
Reference energy = -76.02267091180046
11754
Reference energy = -76.02267091151080
11988
11755
******************************************************************************
11989
tstop called on boromir.chem
11990
Thu Sep 16 15:16:18 2004
11756
tstop called on augustus.chemistry.gatech.edu
11757
Wed Mar 12 18:26:35 2008
11992
user time = 0.05 seconds = 0.00 minutes
11993
system time = 0.04 seconds = 0.00 minutes
11759
user time = 0.02 seconds = 0.00 minutes
11760
system time = 0.01 seconds = 0.00 minutes
11994
11761
total time = 0 seconds = 0.00 minutes
11995
11762
******************************************************************************
11996
tstart called on boromir.chem
11997
Thu Sep 16 15:16:18 2004
11763
tstart called on augustus.chemistry.gatech.edu
11764
Wed Mar 12 18:26:35 2008
11999
11766
**************************
12031
11801
------------------------------
12032
11802
Iter Energy RMS T1Diag D1Diag New D1Diag
12033
11803
---- --------------------- --------- ---------- ---------- ----------
12034
0 -0.069284881268728 0.000e+00 0.005657 0.012131 0.012131
12035
1 -0.204364720590434 2.042e-01 0.007981 0.024082 0.024082
12036
2 -0.206384979404602 3.849e-02 0.004764 0.009217 0.009217
12037
3 -0.208340685472499 9.910e-03 0.004904 0.009385 0.009385
12038
4 -0.208480360564199 3.507e-03 0.005401 0.010684 0.010684
12039
5 -0.208482888766224 1.090e-03 0.005610 0.011786 0.011786
12040
6 -0.208487343252539 3.383e-04 0.005691 0.012198 0.012198
12041
7 -0.208484099319591 7.051e-05 0.005704 0.012267 0.012267
12042
8 -0.208482642347225 1.496e-05 0.005705 0.012277 0.012277
12043
9 -0.208482848299327 2.918e-06 0.005705 0.012278 0.012278
12044
10 -0.208482787739184 6.072e-07 0.005705 0.012278 0.012278
12045
11 -0.208482798245673 1.098e-07 0.005705 0.012278 0.012278
12046
12 -0.208482796588019 2.129e-08 0.005705 0.012278 0.012278
11804
0 -0.057479507512527 0.000e+00 0.005657 0.012131 0.012131
11805
1 -0.203753832779648 2.291e-01 0.004996 0.011581 0.011581
11806
2 -0.205246683199377 3.826e-02 0.005290 0.012603 0.012603
11807
3 -0.208074605332238 9.973e-03 0.005458 0.011946 0.011946
11808
4 -0.208410445934168 2.266e-03 0.005692 0.012293 0.012293
11809
5 -0.208467196271110 4.725e-04 0.005695 0.012248 0.012248
11810
6 -0.208480768949311 9.757e-05 0.005703 0.012271 0.012271
11811
7 -0.208482853387564 2.071e-05 0.005704 0.012274 0.012274
11812
8 -0.208482667089240 5.355e-06 0.005705 0.012277 0.012277
11813
9 -0.208482816642241 1.494e-06 0.005705 0.012278 0.012278
11814
10 -0.208482792855054 4.776e-07 0.005705 0.012278 0.012278
11815
11 -0.208482798036963 1.385e-07 0.005705 0.012278 0.012278
11816
12 -0.208482796928666 2.908e-08 0.005705 0.012278 0.012278
12048
11818
Iterations converged.
12051
11821
Largest TIA Amplitudes:
12063
11833
Largest TIjAb Amplitudes:
12064
11834
3 3 11 11 -0.0518905198
12065
4 4 14 14 -0.0383529785
12066
2 2 2 2 -0.0303889640
11835
4 4 14 14 -0.0383529789
11836
2 2 2 2 -0.0303889668
12067
11837
4 4 15 15 -0.0286981714
12068
2 3 2 11 0.0255190640
12069
3 2 11 2 0.0255190640
12070
3 4 11 16 -0.0247747122
12071
4 3 16 11 -0.0247747122
12072
4 4 16 16 -0.0245939191
12073
3 4 11 14 0.0242838070
11838
2 3 2 11 0.0255190651
11839
3 2 11 2 0.0255190651
11840
3 4 11 16 -0.0247747127
11841
4 3 16 11 -0.0247747127
11842
4 4 16 16 -0.0245939192
11843
3 4 11 14 -0.0242838074
12075
SCF energy (chkpt) = -76.022670911800432
12076
Reference energy (file100) = -76.022670911800461
12077
MP2 correlation energy = -0.069284881268728
12078
Total MP2 energy = -76.091955793069189
12079
CCSD correlation energy = -0.208482796588019
12080
Total CCSD energy = -76.231153708388476
11845
SCF energy (chkpt) = -76.022670911510872
11846
Reference energy (file100) = -76.022670911510801
11847
MP2 correlation energy = -0.199756001420349
11848
* MP2 total energy = -76.222426912931155
11849
CCSD correlation energy = -0.208482796928666
11850
* CCSD total energy = -76.231153708439464
12082
11852
******************************************************************************
12083
tstop called on boromir.chem
12084
Thu Sep 16 15:16:19 2004
11853
tstop called on augustus.chemistry.gatech.edu
11854
Wed Mar 12 18:26:36 2008
12086
user time = 0.44 seconds = 0.01 minutes
12087
system time = 0.33 seconds = 0.01 minutes
11856
user time = 0.21 seconds = 0.00 minutes
11857
system time = 0.09 seconds = 0.00 minutes
12088
11858
total time = 1 seconds = 0.02 minutes
12090
11860
******* OPTKING: --energy_save
12092
Cartesian geometry and possibly gradient in a.u. with masses
12093
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1253369615
12094
1.0 1.00782503 0.0000000000 1.4364266491 0.9945942671
12095
1.0 1.00782503 0.0000000000 -1.4364266491 0.9945942671
11862
Cartesian geometry in a.u. with masses
11863
8.0 15.99491462 0.0000000000 0.0000000000 -0.1253369619
11864
1.0 1.00782503 0.0000000000 1.4364266553 0.9945942697
11865
1.0 1.00782503 0.0000000000 -1.4364266553 0.9945942697
12097
11867
Simple Internal Coordinates and Values
12099
11869
(1 1 2) (0.96385354)
12100
11870
(2 1 3) (0.96385354)
12102
(3 2 1 3) (104.11542703)
11872
(3 2 1 3) (104.11542713)
12103
11873
Saving energy.
12104
11874
Energy written: -76.2311537084
12105
11875
Deleting CC binary files
12119
1 0.0000000 -0.0000000 -0.1244769
11889
1 0.0000000 0.0000000 -0.1244769
12120
11890
2 0.0000000 1.4255177 0.9877696
12121
11891
3 0.0000000 -1.4255177 0.9877696
12123
11893
******** OPTKING execution completed ********
12125
11895
******************************************************************************
12126
tstart called on boromir.chem
12127
Thu Sep 16 15:16:19 2004
11896
tstart called on augustus.chemistry.gatech.edu
11897
Wed Mar 12 18:26:36 2008
12130
11900
-Geometry before Center-of-Mass shift (a.u.):
12132
11902
------------ ----------------- ----------------- -----------------
12133
OXYGEN 0.000000000000 -0.000000000000 -0.124476923490
12134
HYDROGEN 0.000000000000 1.425517717150 0.987769553358
12135
HYDROGEN 0.000000000000 -1.425517717150 0.987769553358
11903
OXYGEN 0.000000000000 0.000000000000 -0.124476923833
11904
HYDROGEN 0.000000000000 1.425517723341 0.987769555957
11905
HYDROGEN 0.000000000000 -1.425517723341 0.987769555957
12138
11908
-Rotational constants (cm-1) :
12200
11970
-Unique atoms in the canonical coordinate system (a.u.):
12202
11972
------------ ----------------- ----------------- -----------------
12203
OXYGEN 0.000000000000 -0.000000000000 -0.124476923490
12204
HYDROGEN 0.000000000000 1.425517717150 0.987769553358
11973
OXYGEN 0.000000000000 0.000000000000 -0.124476923833
11974
HYDROGEN 0.000000000000 1.425517723341 0.987769555957
12207
11977
-Geometry in the canonical coordinate system (a.u.):
12209
11979
------------ ----------------- ----------------- -----------------
12210
OXYGEN 0.000000000000 -0.000000000000 -0.124476923490
12211
HYDROGEN 0.000000000000 1.425517717150 0.987769553358
12212
HYDROGEN 0.000000000000 -1.425517717150 0.987769553358
11980
OXYGEN 0.000000000000 0.000000000000 -0.124476923833
11981
HYDROGEN 0.000000000000 1.425517723341 0.987769555957
11982
HYDROGEN 0.000000000000 -1.425517723341 0.987769555957
12215
11985
-Geometry in the canonical coordinate system (Angstrom):
12217
11987
------------ ----------------- ----------------- -----------------
12218
OXYGEN 0.000000000000 -0.000000000000 -0.065870355936
12219
HYDROGEN 0.000000000000 0.754351543962 0.522705174892
12220
HYDROGEN 0.000000000000 -0.754351543962 0.522705174892
11988
OXYGEN 0.000000000000 0.000000000000 -0.065870356118
11989
HYDROGEN 0.000000000000 0.754351547238 0.522705176267
11990
HYDROGEN 0.000000000000 -0.754351547238 0.522705176267
12223
11993
-Geometry in the reference coordinate system (a.u.):
12225
11995
------------ ----------------- ----------------- -----------------
12226
OXYGEN 0.000000000000 -0.000000000000 -0.124476923490
12227
HYDROGEN 0.000000000000 1.425517717150 0.987769553358
12228
HYDROGEN 0.000000000000 -1.425517717150 0.987769553358
11996
OXYGEN 0.000000000000 0.000000000000 -0.124476923833
11997
HYDROGEN 0.000000000000 1.425517723341 0.987769555957
11998
HYDROGEN 0.000000000000 -1.425517723341 0.987769555957
12231
12001
--------------------------------------------------------------------------
12233
Nuclear Repulsion Energy (a.u.) = 9.199861996215
12003
Nuclear Repulsion Energy (a.u.) = 9.199861961948
12235
12005
-The Interatomic Distances in angstroms:
12282
12052
Wrote 13617 two-electron integrals to IWL file 33
12284
12054
******************************************************************************
12285
tstop called on boromir.chem
12286
Thu Sep 16 15:16:19 2004
12055
tstop called on augustus.chemistry.gatech.edu
12056
Wed Mar 12 18:26:37 2008
12288
user time = 0.05 seconds = 0.00 minutes
12289
system time = 0.01 seconds = 0.00 minutes
12058
user time = 0.02 seconds = 0.00 minutes
12059
system time = 0.00 seconds = 0.00 minutes
12290
12060
total time = 0 seconds = 0.00 minutes
12291
12061
******************************************************************************
12292
tstart called on boromir.chem
12293
Thu Sep 16 15:16:19 2004
12062
tstart called on augustus.chemistry.gatech.edu
12063
Wed Mar 12 18:26:37 2008
12296
12066
------------------------------------------
12340
12112
wrote 6516 integrals to file92
12342
12114
iter total energy delta E delta P diiser
12343
1 -76.0231255272 8.522299e+01 0.000000e+00 0.000000e+00
12344
2 -76.0231543482 2.882099e-05 8.121938e-05 1.980003e-03
12345
3 -76.0231569887 2.640466e-06 2.743788e-05 9.959714e-04
12346
4 -76.0231575441 5.554227e-07 1.138014e-05 3.196461e-04
12347
5 -76.0231575898 4.573954e-08 4.472974e-06 8.816762e-05
12348
6 -76.0231575929 3.081979e-09 1.465799e-06 2.089827e-05
12349
7 -76.0231575930 9.688961e-11 2.557598e-07 3.202628e-06
12350
8 -76.0231575930 1.804779e-12 2.412289e-08 4.334985e-07
12351
9 -76.0231575930 9.947598e-14 5.602207e-09 1.016859e-07
12352
10 -76.0231575930 -1.421085e-14 8.520826e-10 1.015105e-08
12353
11 -76.0231575930 5.684342e-14 8.106517e-11 3.184132e-09
12115
1 -76.0231255270 8.522299e+01 0.000000e+00 0.000000e+00
12116
2 -76.0231543480 2.882099e-05 1.048940e-04 1.980003e-03
12117
3 -76.0231569885 2.640466e-06 2.941955e-05 9.959714e-04
12118
4 -76.0231575439 5.554227e-07 1.435618e-05 3.196461e-04
12119
5 -76.0231575897 4.573960e-08 5.518471e-06 8.816762e-05
12120
6 -76.0231575927 3.081908e-09 1.794422e-06 2.089827e-05
12121
7 -76.0231575928 9.688961e-11 3.046536e-07 3.202628e-06
12122
8 -76.0231575928 1.847411e-12 2.890909e-08 4.334985e-07
12123
9 -76.0231575928 1.421085e-13 6.899464e-09 1.016859e-07
12124
10 -76.0231575928 -7.105427e-14 1.074275e-09 1.015105e-08
12125
11 -76.0231575928 2.842171e-14 8.850129e-11 3.184133e-09
12355
12127
Correcting phases of orbitals.
12371
12143
7B2 3.929119 12A1 4.107252
12374
SCF total energy = -76.023157593026
12375
kinetic energy = 75.812767377551
12376
nuc. attr. energy = -198.915534521968
12377
elec. rep. energy = 47.079609551391
12378
potential energy = -151.835924970577
12379
virial theorem = 1.997232550947
12146
* SCF total energy = -76.023157592838
12147
kinetic energy = 75.812767363518
12148
nuc. attr. energy = -198.915534447395
12149
elec. rep. energy = 47.079609491039
12150
potential energy = -151.835924956356
12151
virial theorem = 1.997232550765
12380
12152
wavefunction norm = 1.000000000000
12381
12153
******************************************************************************
12382
tstop called on boromir.chem
12383
Thu Sep 16 15:16:19 2004
12154
tstop called on augustus.chemistry.gatech.edu
12155
Wed Mar 12 18:26:37 2008
12385
user time = 0.02 seconds = 0.00 minutes
12386
system time = 0.01 seconds = 0.00 minutes
12157
user time = 0.01 seconds = 0.00 minutes
12158
system time = 0.00 seconds = 0.00 minutes
12387
12159
total time = 0 seconds = 0.00 minutes
12388
12160
******************************************************************************
12389
tstart called on boromir.chem
12390
Thu Sep 16 15:16:19 2004
12161
tstart called on augustus.chemistry.gatech.edu
12162
Wed Mar 12 18:26:37 2008
12393
12165
**************************************************
12394
* TRANSQT: Program to transform integrals from *
12166
* TRANSQT2: Program to transform integrals from *
12395
12167
* the SO basis to the MO basis. *
12397
12169
* Daniel, David, & Justin *
12399
12170
**************************************************
12402
12174
-----------------
12403
Wavefunction = CCSD
12404
Reference orbitals = RHF
12408
Delete Restricted Docc = No
12410
Memory (Mbytes) = 256.0
12412
First Tmp File = 150
12414
Source TEI File = 33
12423
Frozen Core OEI file = 35
12424
Sorted TEI file = 72
12425
Delete TEI source file = Yes
12426
Add TPDM Ref Part = No
12427
Do Bare OEI tranform = Yes
12428
Do FZC OEI tranform = Yes
12429
Tolerance = 1.0e-14
12433
Print Sorted TE Ints = No
12434
Print Sorted OE Ints = No
12436
Check C Orthonormality = No
12439
Semicanonical orbitals = No
12442
Chkpt File Parameters:
12444
Number of irreps = 4
12448
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
12449
----- ----- ----- ------ ------ ------ ------ ------
12455
Nuclear Repulsion Energy = 9.1998619962
12456
Total SCF Energy = -76.0231575930
12458
Reading one-electron integrals...done.
12460
Pre-sorting two-electron ints...
12463
Frozen core energy = 0.000000000000000
12464
Transforming two-electron ints...
12466
Sorting half-transformed integrals...
12467
Finished half-transform...
12468
Working on second half...
12470
Transformation finished.
12471
Two-electron integrals written to file72.
12473
Transforming one-electron integrals...
12474
One-electron integrals written to file 35.
12475
Frozen-core operator written to file 35.
12476
******************************************************************************
12477
tstop called on boromir.chem
12478
Thu Sep 16 15:16:21 2004
12480
user time = 0.15 seconds = 0.00 minutes
12481
system time = 1.50 seconds = 0.03 minutes
12482
total time = 2 seconds = 0.03 minutes
12483
******************************************************************************
12484
tstart called on boromir.chem
12485
Thu Sep 16 15:16:21 2004
12175
Wave function = CCSD
12179
Reference wfn = RHF
12181
Delete TEI File = Yes
12182
Memory (Mbytes) = 256.0
12186
--------------------
12187
Number of irreps = 4
12190
Number of active MOs = 25
12192
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
12193
----- ----- ------ ------ ------ ------ ------
12199
Nuclear Rep. energy (chkpt) = 9.19986196194755
12200
SCF energy (chkpt) = -76.02315759283798
12202
Presorting SO-basis two-electron integrals.
12203
Sorting File: SO Ints (pq,rs) nbuckets = 1
12204
Frozen-core energy = 0.000000000000000
12205
Starting first half-transformation.
12206
Sorting half-transformed integrals.
12207
Starting second half-transformation.
12208
Two-electron integral transformation complete.
12209
******************************************************************************
12210
tstop called on augustus.chemistry.gatech.edu
12211
Wed Mar 12 18:26:37 2008
12213
user time = 0.02 seconds = 0.00 minutes
12214
system time = 0.01 seconds = 0.00 minutes
12215
total time = 0 seconds = 0.00 minutes
12216
******************************************************************************
12217
tstart called on augustus.chemistry.gatech.edu
12218
Wed Mar 12 18:26:37 2008
12488
12221
**************************
12518
12251
B1 4 0 1 0 3 0
12519
12252
B2 7 0 1 0 6 0
12521
Nuclear Rep. energy (chkpt) = 9.19986199621509
12522
SCF energy (chkpt) = -76.02315759302608
12524
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
12525
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
12526
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
12528
One-electron energy = -123.10276714441699
12529
Two-electron (AA) energy = 14.45839038296923
12530
Two-electron (BB) energy = 14.45839038296923
12531
Two-electron (AB) energy = 23.42135717220663
12532
Two-electron energy = 37.87974755517586
12254
Nuclear Rep. energy (chkpt) = 9.19986196194755
12255
SCF energy (chkpt) = -76.02315759283798
12257
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
12258
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
12259
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
12260
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
12261
Total: 0.043 (MW) / 0.341 (MB)
12263
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
12264
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
12265
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
12266
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
12267
Total: 0.011 (MW) / 0.086 (MB)
12269
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
12270
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
12271
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
12272
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
12273
Total: 0.003 (MW) / 0.022 (MB)
12276
Sorting File: A <ij|kl> nbuckets = 1
12277
Sorting File: B(+) <ab|cd> nbuckets = 1
12278
Sorting File: C <ia|jb> nbuckets = 1
12279
Sorting File: D <ij|ab> nbuckets = 1
12280
Sorting File: E <ai|jk> nbuckets = 1
12281
Sorting File: F <ia|bc> nbuckets = 1
12282
One-electron energy = -123.10276708387684
12283
Two-electron (AA) energy = 14.45839037185741
12284
Two-electron (BB) energy = 14.45839037185741
12285
Two-electron (AB) energy = 23.42135715723391
12286
Two-electron energy = 37.87974752909131
12533
12287
Frozen-core energy (transqt) = 0.00000000000000
12534
Reference energy = -76.02315759302603
12288
Reference energy = -76.02315759283799
12535
12289
******************************************************************************
12536
tstop called on boromir.chem
12537
Thu Sep 16 15:16:21 2004
12290
tstop called on augustus.chemistry.gatech.edu
12291
Wed Mar 12 18:26:37 2008
12539
user time = 0.06 seconds = 0.00 minutes
12540
system time = 0.04 seconds = 0.00 minutes
12293
user time = 0.02 seconds = 0.00 minutes
12294
system time = 0.02 seconds = 0.00 minutes
12541
12295
total time = 0 seconds = 0.00 minutes
12542
12296
******************************************************************************
12543
tstart called on boromir.chem
12544
Thu Sep 16 15:16:21 2004
12297
tstart called on augustus.chemistry.gatech.edu
12298
Wed Mar 12 18:26:37 2008
12546
12300
**************************
12562
12316
Convergence = 1.0e-07
12563
12317
Restart = Yes
12566
12319
AO Basis = NONE
12567
12321
Cache Level = 2
12568
12322
Cache Type = LOW
12569
12323
Print Level = 0
12324
Num. of threads = 1
12570
12325
# Amps to Print = 10
12571
12326
Print MP2 Amps? = No
12572
12327
Analyze T2 Amps = No
12328
Print Pair Ener = No
12574
12331
Solving CC Amplitude Equations
12575
12332
------------------------------
12576
12333
Iter Energy RMS T1Diag D1Diag New D1Diag
12577
12334
---- --------------------- --------- ---------- ---------- ----------
12578
0 -0.199260254976148 0.000e+00 0.000000 0.000000 0.000000
12579
1 -0.203681211419599 2.675e-02 0.004389 0.008591 0.008591
12580
2 -0.207493121285308 9.448e-03 0.005013 0.009959 0.009959
12581
3 -0.207981876385472 2.645e-03 0.005509 0.011433 0.011433
12582
4 -0.207986556006931 6.089e-04 0.005558 0.011723 0.011723
12583
5 -0.208000229978452 1.903e-04 0.005593 0.011901 0.011901
12584
6 -0.207996728889997 5.996e-05 0.005605 0.011966 0.011966
12585
7 -0.207996178162688 1.478e-05 0.005608 0.011983 0.011983
12586
8 -0.207996173430669 2.734e-06 0.005609 0.011986 0.011986
12587
9 -0.207996101919936 6.387e-07 0.005609 0.011986 0.011986
12588
10 -0.207996120280603 1.341e-07 0.005609 0.011986 0.011986
12589
11 -0.207996119103340 2.620e-08 0.005609 0.011986 0.011986
12335
0 -0.199260255218991 0.000e+00 0.000000 0.000000 0.000000
12336
1 -0.203681211621591 2.675e-02 0.004389 0.008591 0.008591
12337
2 -0.207493121517058 9.448e-03 0.005013 0.009959 0.009959
12338
3 -0.207981876624242 2.645e-03 0.005509 0.011433 0.011433
12339
4 -0.207986556245705 6.089e-04 0.005558 0.011723 0.011723
12340
5 -0.208000230217496 1.903e-04 0.005593 0.011901 0.011901
12341
6 -0.207996729128908 5.996e-05 0.005605 0.011966 0.011966
12342
7 -0.207996178401594 1.478e-05 0.005608 0.011983 0.011983
12343
8 -0.207996173669571 2.734e-06 0.005609 0.011986 0.011986
12344
9 -0.207996102158837 6.387e-07 0.005609 0.011986 0.011986
12345
10 -0.207996120519504 1.341e-07 0.005609 0.011986 0.011986
12346
11 -0.207996119342241 2.620e-08 0.005609 0.011986 0.011986
12591
12348
Iterations converged.
12594
12351
Largest TIA Amplitudes:
12596
12353
3 11 0.0065183019
12604
12361
2 1 -0.0022891275
12606
12363
Largest TIjAb Amplitudes:
12607
12364
3 3 11 11 -0.0518674938
12608
4 4 14 14 -0.0375252696
12365
4 4 14 14 -0.0375252700
12609
12366
4 4 15 15 -0.0286078029
12610
2 2 2 2 -0.0282924663
12367
2 2 2 2 -0.0282924677
12611
12368
3 4 11 16 -0.0248016396
12612
12369
4 3 16 11 -0.0248016396
12613
4 4 16 16 -0.0247043378
12614
2 3 2 11 0.0242679215
12615
3 2 11 2 0.0242679215
12616
3 4 11 14 0.0241278496
12370
4 4 16 16 -0.0247043377
12371
2 3 2 11 0.0242679223
12372
3 2 11 2 0.0242679223
12373
3 4 11 14 -0.0241278497
12618
SCF energy (chkpt) = -76.023157593026085
12619
Reference energy (file100) = -76.023157593026028
12620
MP2 correlation energy = -0.199260254976148
12621
Total MP2 energy = -76.222417848002181
12622
CCSD correlation energy = -0.207996119103340
12623
Total CCSD energy = -76.231153712129370
12375
SCF energy (chkpt) = -76.023157592837975
12376
Reference energy (file100) = -76.023157592837990
12377
MP2 correlation energy = -0.199260255218991
12378
* MP2 total energy = -76.222417848056978
12379
CCSD correlation energy = -0.207996119342241
12380
* CCSD total energy = -76.231153712180230
12625
12382
******************************************************************************
12626
tstop called on boromir.chem
12627
Thu Sep 16 15:16:22 2004
12383
tstop called on augustus.chemistry.gatech.edu
12384
Wed Mar 12 18:26:37 2008
12629
user time = 0.38 seconds = 0.01 minutes
12630
system time = 0.33 seconds = 0.01 minutes
12631
total time = 1 seconds = 0.02 minutes
12386
user time = 0.19 seconds = 0.00 minutes
12387
system time = 0.09 seconds = 0.00 minutes
12388
total time = 0 seconds = 0.00 minutes
12633
12390
******* OPTKING: --energy_save
12635
Cartesian geometry and possibly gradient in a.u. with masses
12636
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1244769235
12637
1.0 1.00782503 0.0000000000 1.4255177172 0.9877695534
12638
1.0 1.00782503 0.0000000000 -1.4255177172 0.9877695534
12392
Cartesian geometry in a.u. with masses
12393
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244769238
12394
1.0 1.00782503 0.0000000000 1.4255177233 0.9877695560
12395
1.0 1.00782503 0.0000000000 -1.4255177233 0.9877695560
12640
12397
Simple Internal Coordinates and Values
12642
12399
(1 1 2) (0.95680061)
12643
12400
(2 1 3) (0.95680061)
12645
(3 2 1 3) (104.07441463)
12402
(3 2 1 3) (104.07441473)
12646
12403
Saving energy.
12647
Energy written: -76.2311537121
12404
Energy written: -76.2311537122
12648
12405
Deleting CC binary files
12650
12407
******** OPTKING execution completed ********
12666
12423
******** OPTKING execution completed ********
12668
12425
******************************************************************************
12669
tstart called on boromir.chem
12670
Thu Sep 16 15:16:22 2004
12426
tstart called on augustus.chemistry.gatech.edu
12427
Wed Mar 12 18:26:38 2008
12673
12430
-Geometry before Center-of-Mass shift (a.u.):
12675
12432
------------ ----------------- ----------------- -----------------
12676
OXYGEN 0.000000000000 0.000000000000 -0.125339023258
12677
HYDROGEN 0.000000000000 1.428560327658 0.994610627822
12678
HYDROGEN 0.000000000000 -1.428560327658 0.994610627822
12433
OXYGEN 0.000000000000 0.000000000000 -0.125339023602
12434
HYDROGEN 0.000000000000 1.428560333845 0.994610630428
12435
HYDROGEN 0.000000000000 -1.428560333845 0.994610630428
12681
12438
-Rotational constants (cm-1) :
12743
12500
-Unique atoms in the canonical coordinate system (a.u.):
12745
12502
------------ ----------------- ----------------- -----------------
12746
OXYGEN 0.000000000000 -0.000000000000 -0.125339023258
12747
HYDROGEN 0.000000000000 1.428560327658 0.994610627822
12503
OXYGEN 0.000000000000 0.000000000000 -0.125339023602
12504
HYDROGEN 0.000000000000 1.428560333845 0.994610630428
12750
12507
-Geometry in the canonical coordinate system (a.u.):
12752
12509
------------ ----------------- ----------------- -----------------
12753
OXYGEN 0.000000000000 -0.000000000000 -0.125339023258
12754
HYDROGEN 0.000000000000 1.428560327658 0.994610627822
12755
HYDROGEN 0.000000000000 -1.428560327658 0.994610627822
12510
OXYGEN 0.000000000000 0.000000000000 -0.125339023602
12511
HYDROGEN 0.000000000000 1.428560333845 0.994610630428
12512
HYDROGEN 0.000000000000 -1.428560333845 0.994610630428
12758
12515
-Geometry in the canonical coordinate system (Angstrom):
12760
12517
------------ ----------------- ----------------- -----------------
12761
OXYGEN 0.000000000000 -0.000000000000 -0.066326559520
12762
HYDROGEN 0.000000000000 0.755961624221 0.526325315857
12763
HYDROGEN 0.000000000000 -0.755961624221 0.526325315857
12518
OXYGEN 0.000000000000 0.000000000000 -0.066326559702
12519
HYDROGEN 0.000000000000 0.755961627495 0.526325317236
12520
HYDROGEN 0.000000000000 -0.755961627495 0.526325317236
12766
12523
-Geometry in the reference coordinate system (a.u.):
12768
12525
------------ ----------------- ----------------- -----------------
12769
OXYGEN 0.000000000000 -0.000000000000 -0.125339023258
12770
HYDROGEN 0.000000000000 1.428560327658 0.994610627822
12771
HYDROGEN 0.000000000000 -1.428560327658 0.994610627822
12526
OXYGEN 0.000000000000 0.000000000000 -0.125339023602
12527
HYDROGEN 0.000000000000 1.428560333845 0.994610630428
12528
HYDROGEN 0.000000000000 -1.428560333845 0.994610630428
12774
12531
--------------------------------------------------------------------------
12776
Nuclear Repulsion Energy (a.u.) = 9.164296865509
12533
Nuclear Repulsion Energy (a.u.) = 9.164296831506
12778
12535
-The Interatomic Distances in angstroms:
12783
2 0.9605801 0.0000000
12784
3 0.9605801 1.5119232 0.0000000
12540
2 0.9605802 0.0000000
12541
3 0.9605802 1.5119233 0.0000000
12786
12543
Note: To print *all* bond angles, out-of-plane
12787
12544
angles, and torsion angles set print = 3
12790
12547
******************************************************************************
12791
tstop called on boromir.chem
12792
Thu Sep 16 15:16:22 2004
12548
tstop called on augustus.chemistry.gatech.edu
12549
Wed Mar 12 18:26:38 2008
12794
user time = 0.08 seconds = 0.00 minutes
12795
system time = 0.02 seconds = 0.00 minutes
12551
user time = 0.03 seconds = 0.00 minutes
12552
system time = 0.00 seconds = 0.00 minutes
12796
12553
total time = 0 seconds = 0.00 minutes
12797
12554
******************************************************************************
12798
tstart called on boromir.chem
12799
Thu Sep 16 15:16:22 2004
12555
tstart called on augustus.chemistry.gatech.edu
12556
Wed Mar 12 18:26:38 2008
12801
12558
--------------------------------------------
12802
12559
CINTS: An integrals program written in C
12825
12582
Wrote 13617 two-electron integrals to IWL file 33
12827
12584
******************************************************************************
12828
tstop called on boromir.chem
12829
Thu Sep 16 15:16:22 2004
12585
tstop called on augustus.chemistry.gatech.edu
12586
Wed Mar 12 18:26:38 2008
12831
user time = 0.04 seconds = 0.00 minutes
12832
system time = 0.01 seconds = 0.00 minutes
12588
user time = 0.01 seconds = 0.00 minutes
12589
system time = 0.00 seconds = 0.00 minutes
12833
12590
total time = 0 seconds = 0.00 minutes
12834
12591
******************************************************************************
12835
tstart called on boromir.chem
12836
Thu Sep 16 15:16:22 2004
12592
tstart called on augustus.chemistry.gatech.edu
12593
Wed Mar 12 18:26:38 2008
12839
12596
------------------------------------------
12883
12642
wrote 6516 integrals to file92
12885
12644
iter total energy delta E delta P diiser
12886
1 -76.0228890280 8.518719e+01 0.000000e+00 0.000000e+00
12887
2 -76.0228987299 9.701851e-06 5.028007e-05 1.215428e-03
12888
3 -76.0228997052 9.752825e-07 1.660473e-05 5.775810e-04
12889
4 -76.0228999160 2.107887e-07 7.380544e-06 1.916567e-04
12890
5 -76.0228999329 1.689600e-08 2.795354e-06 5.164252e-05
12891
6 -76.0228999338 9.861623e-10 8.184000e-07 1.169170e-05
12892
7 -76.0228999339 3.616663e-11 1.568316e-07 1.692662e-06
12893
8 -76.0228999339 6.963319e-13 1.424211e-08 2.630505e-07
12894
9 -76.0228999339 0.000000e+00 3.381300e-09 6.611555e-08
12895
10 -76.0228999339 0.000000e+00 5.447367e-10 6.448317e-09
12896
11 -76.0228999339 0.000000e+00 5.905248e-11 2.586029e-09
12645
1 -76.0228890278 8.518719e+01 0.000000e+00 0.000000e+00
12646
2 -76.0228987296 9.701851e-06 6.478760e-05 1.215428e-03
12647
3 -76.0228997049 9.752825e-07 1.797853e-05 5.775810e-04
12648
4 -76.0228999157 2.107887e-07 9.309206e-06 1.916567e-04
12649
5 -76.0228999326 1.689601e-08 3.443533e-06 5.164252e-05
12650
6 -76.0228999336 9.862191e-10 1.002454e-06 1.169170e-05
12651
7 -76.0228999336 3.613820e-11 1.879173e-07 1.692662e-06
12652
8 -76.0228999336 6.394885e-13 1.699751e-08 2.630505e-07
12653
9 -76.0228999336 5.684342e-14 4.151029e-09 6.611555e-08
12654
10 -76.0228999336 2.842171e-14 6.868943e-10 6.448316e-09
12655
11 -76.0228999336 -5.684342e-14 6.285540e-11 2.586028e-09
12898
12657
Correcting phases of orbitals.
12914
12673
7B2 3.924163 12A1 4.103322
12917
SCF total energy = -76.022899933877
12918
kinetic energy = 75.798517344489
12919
nuc. attr. energy = -198.837036963117
12920
elec. rep. energy = 47.015619684751
12921
potential energy = -151.821417278366
12922
virial theorem = 1.997048486843
12676
* SCF total energy = -76.022899933637
12677
kinetic energy = 75.798517330636
12678
nuc. attr. energy = -198.837036889079
12679
elec. rep. energy = 47.015619624806
12680
potential energy = -151.821417264273
12681
virial theorem = 1.997048486664
12923
12682
wavefunction norm = 1.000000000000
12924
12683
******************************************************************************
12925
tstop called on boromir.chem
12926
Thu Sep 16 15:16:22 2004
12684
tstop called on augustus.chemistry.gatech.edu
12685
Wed Mar 12 18:26:38 2008
12928
user time = 0.02 seconds = 0.00 minutes
12929
system time = 0.01 seconds = 0.00 minutes
12687
user time = 0.01 seconds = 0.00 minutes
12688
system time = 0.00 seconds = 0.00 minutes
12930
12689
total time = 0 seconds = 0.00 minutes
12931
12690
******************************************************************************
12932
tstart called on boromir.chem
12933
Thu Sep 16 15:16:22 2004
12691
tstart called on augustus.chemistry.gatech.edu
12692
Wed Mar 12 18:26:39 2008
12936
12695
**************************************************
12937
* TRANSQT: Program to transform integrals from *
12696
* TRANSQT2: Program to transform integrals from *
12938
12697
* the SO basis to the MO basis. *
12940
12699
* Daniel, David, & Justin *
12942
12700
**************************************************
12945
12704
-----------------
12946
Wavefunction = CCSD
12947
Reference orbitals = RHF
12951
Delete Restricted Docc = No
12953
Memory (Mbytes) = 256.0
12955
First Tmp File = 150
12957
Source TEI File = 33
12966
Frozen Core OEI file = 35
12967
Sorted TEI file = 72
12968
Delete TEI source file = Yes
12969
Add TPDM Ref Part = No
12970
Do Bare OEI tranform = Yes
12971
Do FZC OEI tranform = Yes
12972
Tolerance = 1.0e-14
12976
Print Sorted TE Ints = No
12977
Print Sorted OE Ints = No
12979
Check C Orthonormality = No
12982
Semicanonical orbitals = No
12985
Chkpt File Parameters:
12987
Number of irreps = 4
12991
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
12992
----- ----- ----- ------ ------ ------ ------ ------
12998
Nuclear Repulsion Energy = 9.1642968655
12999
Total SCF Energy = -76.0228999339
13001
Reading one-electron integrals...done.
13003
Pre-sorting two-electron ints...
13006
Frozen core energy = 0.000000000000000
13007
Transforming two-electron ints...
13009
Sorting half-transformed integrals...
13010
Finished half-transform...
13011
Working on second half...
13013
Transformation finished.
13014
Two-electron integrals written to file72.
13016
Transforming one-electron integrals...
13017
One-electron integrals written to file 35.
13018
Frozen-core operator written to file 35.
13019
******************************************************************************
13020
tstop called on boromir.chem
13021
Thu Sep 16 15:16:24 2004
13023
user time = 0.20 seconds = 0.00 minutes
13024
system time = 1.46 seconds = 0.02 minutes
13025
total time = 2 seconds = 0.03 minutes
13026
******************************************************************************
13027
tstart called on boromir.chem
13028
Thu Sep 16 15:16:24 2004
12705
Wave function = CCSD
12709
Reference wfn = RHF
12711
Delete TEI File = Yes
12712
Memory (Mbytes) = 256.0
12716
--------------------
12717
Number of irreps = 4
12720
Number of active MOs = 25
12722
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
12723
----- ----- ------ ------ ------ ------ ------
12729
Nuclear Rep. energy (chkpt) = 9.16429683150627
12730
SCF energy (chkpt) = -76.02289993363739
12732
Presorting SO-basis two-electron integrals.
12733
Sorting File: SO Ints (pq,rs) nbuckets = 1
12734
Frozen-core energy = 0.000000000000000
12735
Starting first half-transformation.
12736
Sorting half-transformed integrals.
12737
Starting second half-transformation.
12738
Two-electron integral transformation complete.
12739
******************************************************************************
12740
tstop called on augustus.chemistry.gatech.edu
12741
Wed Mar 12 18:26:39 2008
12743
user time = 0.02 seconds = 0.00 minutes
12744
system time = 0.01 seconds = 0.00 minutes
12745
total time = 0 seconds = 0.00 minutes
12746
******************************************************************************
12747
tstart called on augustus.chemistry.gatech.edu
12748
Wed Mar 12 18:26:39 2008
13031
12751
**************************
13061
12781
B1 4 0 1 0 3 0
13062
12782
B2 7 0 1 0 6 0
13064
Nuclear Rep. energy (chkpt) = 9.16429686550938
13065
SCF energy (chkpt) = -76.02289993387706
13067
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
13068
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
13069
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
13071
One-electron energy = -123.03851961862802
13072
Two-electron (AA) energy = 14.44625640888268
13073
Two-electron (BB) energy = 14.44625640888268
13074
Two-electron (AB) energy = 23.40506641035892
13075
Two-electron energy = 37.85132281924160
12784
Nuclear Rep. energy (chkpt) = 9.16429683150627
12785
SCF energy (chkpt) = -76.02289993363739
12787
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
12788
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
12789
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
12790
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
12791
Total: 0.043 (MW) / 0.341 (MB)
12793
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
12794
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
12795
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
12796
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
12797
Total: 0.011 (MW) / 0.086 (MB)
12799
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
12800
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
12801
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
12802
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
12803
Total: 0.003 (MW) / 0.022 (MB)
12806
Sorting File: A <ij|kl> nbuckets = 1
12807
Sorting File: B(+) <ab|cd> nbuckets = 1
12808
Sorting File: C <ia|jb> nbuckets = 1
12809
Sorting File: D <ij|ab> nbuckets = 1
12810
Sorting File: E <ai|jk> nbuckets = 1
12811
Sorting File: F <ia|bc> nbuckets = 1
12812
One-electron energy = -123.03851955844310
12813
Two-electron (AA) energy = 14.44625639783044
12814
Two-electron (BB) energy = 14.44625639783044
12815
Two-electron (AB) energy = 23.40506639546900
12816
Two-electron energy = 37.85132279329944
13076
12817
Frozen-core energy (transqt) = 0.00000000000000
13077
Reference energy = -76.02289993387704
12818
Reference energy = -76.02289993363739
13078
12819
******************************************************************************
13079
tstop called on boromir.chem
13080
Thu Sep 16 15:16:24 2004
12820
tstop called on augustus.chemistry.gatech.edu
12821
Wed Mar 12 18:26:39 2008
13082
user time = 0.05 seconds = 0.00 minutes
13083
system time = 0.04 seconds = 0.00 minutes
12823
user time = 0.02 seconds = 0.00 minutes
12824
system time = 0.01 seconds = 0.00 minutes
13084
12825
total time = 0 seconds = 0.00 minutes
13085
12826
******************************************************************************
13086
tstart called on boromir.chem
13087
Thu Sep 16 15:16:24 2004
12827
tstart called on augustus.chemistry.gatech.edu
12828
Wed Mar 12 18:26:39 2008
13089
12830
**************************
13105
12846
Convergence = 1.0e-07
13106
12847
Restart = Yes
13109
12849
AO Basis = NONE
13110
12851
Cache Level = 2
13111
12852
Cache Type = LOW
13112
12853
Print Level = 0
12854
Num. of threads = 1
13113
12855
# Amps to Print = 10
13114
12856
Print MP2 Amps? = No
13115
12857
Analyze T2 Amps = No
12858
Print Pair Ener = No
13117
12861
Solving CC Amplitude Equations
13118
12862
------------------------------
13119
12863
Iter Energy RMS T1Diag D1Diag New D1Diag
13120
12864
---- --------------------- --------- ---------- ---------- ----------
13121
0 -0.199548508444827 0.000e+00 0.000000 0.000000 0.000000
13122
1 -0.203919283696431 2.692e-02 0.004421 0.008678 0.008678
13123
2 -0.207764433939972 9.545e-03 0.005054 0.010066 0.010066
13124
3 -0.208262085496895 2.686e-03 0.005560 0.011571 0.011571
13125
4 -0.208266675279323 6.196e-04 0.005611 0.011867 0.011867
13126
5 -0.208280671286353 1.946e-04 0.005647 0.012050 0.012050
13127
6 -0.208277052883059 6.129e-05 0.005659 0.012116 0.012116
13128
7 -0.208276499104717 1.503e-05 0.005663 0.012134 0.012134
13129
8 -0.208276490477075 2.791e-06 0.005663 0.012137 0.012137
13130
9 -0.208276417408301 6.578e-07 0.005663 0.012137 0.012137
13131
10 -0.208276436301418 1.387e-07 0.005663 0.012137 0.012137
13132
11 -0.208276435063028 2.710e-08 0.005663 0.012137 0.012137
12865
0 -0.199548508688058 0.000e+00 0.000000 0.000000 0.000000
12866
1 -0.203919283898391 2.692e-02 0.004421 0.008678 0.008678
12867
2 -0.207764434172081 9.545e-03 0.005054 0.010066 0.010066
12868
3 -0.208262085736195 2.686e-03 0.005560 0.011571 0.011571
12869
4 -0.208266675518627 6.196e-04 0.005611 0.011867 0.011867
12870
5 -0.208280671525933 1.946e-04 0.005647 0.012050 0.012050
12871
6 -0.208277053122505 6.129e-05 0.005659 0.012116 0.012116
12872
7 -0.208276499344158 1.503e-05 0.005663 0.012134 0.012134
12873
8 -0.208276490716512 2.791e-06 0.005663 0.012137 0.012137
12874
9 -0.208276417647736 6.578e-07 0.005663 0.012137 0.012137
12875
10 -0.208276436540854 1.387e-07 0.005663 0.012137 0.012137
12876
11 -0.208276435302464 2.710e-08 0.005663 0.012137 0.012137
13134
12878
Iterations converged.
13137
12881
Largest TIA Amplitudes:
13141
12885
4 18 0.0052358130
13147
12891
2 1 -0.0022661217
13149
12893
Largest TIjAb Amplitudes:
13150
12894
3 3 11 11 -0.0518777338
13151
4 4 14 14 -0.0380462002
13152
2 2 2 2 -0.0288992676
12895
4 4 14 14 -0.0380462006
12896
2 2 2 2 -0.0288992688
13153
12897
4 4 15 15 -0.0286564502
13154
3 4 11 16 -0.0248070714
13155
4 3 16 11 -0.0248070714
13156
4 4 16 16 -0.0246748031
13157
2 3 2 11 0.0246390429
13158
3 2 11 2 0.0246390429
13159
3 4 11 14 0.0242206774
12898
3 4 11 16 -0.0248070713
12899
4 3 16 11 -0.0248070713
12900
4 4 16 16 -0.0246748030
12901
2 3 2 11 0.0246390437
12902
3 2 11 2 0.0246390437
12903
3 4 11 14 -0.0242206775
13161
SCF energy (chkpt) = -76.022899933877056
13162
Reference energy (file100) = -76.022899933877042
13163
MP2 correlation energy = -0.199548508444827
13164
Total MP2 energy = -76.222448442321863
13165
CCSD correlation energy = -0.208276435063028
13166
Total CCSD energy = -76.231176368940069
12905
SCF energy (chkpt) = -76.022899933637390
12906
Reference energy (file100) = -76.022899933637390
12907
MP2 correlation energy = -0.199548508688058
12908
* MP2 total energy = -76.222448442325444
12909
CCSD correlation energy = -0.208276435302464
12910
* CCSD total energy = -76.231176368939856
13168
12912
******************************************************************************
13169
tstop called on boromir.chem
13170
Thu Sep 16 15:16:25 2004
12913
tstop called on augustus.chemistry.gatech.edu
12914
Wed Mar 12 18:26:40 2008
13172
user time = 0.39 seconds = 0.01 minutes
13173
system time = 0.32 seconds = 0.01 minutes
12916
user time = 0.19 seconds = 0.00 minutes
12917
system time = 0.09 seconds = 0.00 minutes
13174
12918
total time = 1 seconds = 0.02 minutes
13176
12920
******* OPTKING: --energy_save
13178
Cartesian geometry and possibly gradient in a.u. with masses
13179
8.0 15.99491462 0.0000000000 -0.0000000000 -0.1253390233
13180
1.0 1.00782503 0.0000000000 1.4285603277 0.9946106278
13181
1.0 1.00782503 0.0000000000 -1.4285603277 0.9946106278
12922
Cartesian geometry in a.u. with masses
12923
8.0 15.99491462 0.0000000000 0.0000000000 -0.1253390236
12924
1.0 1.00782503 0.0000000000 1.4285603338 0.9946106304
12925
1.0 1.00782503 0.0000000000 -1.4285603338 0.9946106304
13183
12927
Simple Internal Coordinates and Values
13185
12929
(1 1 2) (0.96058015)
13186
12930
(2 1 3) (0.96058015)
13188
(3 2 1 3) (103.80917680)
12932
(3 2 1 3) (103.80917689)
13189
12933
Saving energy.
13190
12934
Energy written: -76.2311763689
13191
12935
Deleting CC binary files
13209
12953
******** OPTKING execution completed ********
13211
12955
******************************************************************************
13212
tstart called on boromir.chem
13213
Thu Sep 16 15:16:25 2004
12956
tstart called on augustus.chemistry.gatech.edu
12957
Wed Mar 12 18:26:40 2008
13216
12960
-Geometry before Center-of-Mass shift (a.u.):
13218
12962
------------ ----------------- ----------------- -----------------
13219
OXYGEN 0.000000000000 0.000000000000 -0.124474510029
13220
HYDROGEN 0.000000000000 1.433372253007 0.987750401671
13221
HYDROGEN 0.000000000000 -1.433372253007 0.987750401671
12963
OXYGEN 0.000000000000 0.000000000000 -0.124474510370
12964
HYDROGEN 0.000000000000 1.433372259209 0.987750404251
12965
HYDROGEN 0.000000000000 -1.433372259209 0.987750404251
13224
12968
-Rotational constants (cm-1) :
13286
13030
-Unique atoms in the canonical coordinate system (a.u.):
13288
13032
------------ ----------------- ----------------- -----------------
13289
OXYGEN 0.000000000000 0.000000000000 -0.124474510029
13290
HYDROGEN 0.000000000000 1.433372253007 0.987750401671
13033
OXYGEN 0.000000000000 0.000000000000 -0.124474510370
13034
HYDROGEN 0.000000000000 1.433372259209 0.987750404251
13293
13037
-Geometry in the canonical coordinate system (a.u.):
13295
13039
------------ ----------------- ----------------- -----------------
13296
OXYGEN 0.000000000000 0.000000000000 -0.124474510029
13297
HYDROGEN 0.000000000000 1.433372253007 0.987750401671
13298
HYDROGEN 0.000000000000 -1.433372253007 0.987750401671
13040
OXYGEN 0.000000000000 0.000000000000 -0.124474510370
13041
HYDROGEN 0.000000000000 1.433372259209 0.987750404251
13042
HYDROGEN 0.000000000000 -1.433372259209 0.987750404251
13301
13045
-Geometry in the canonical coordinate system (Angstrom):
13303
13047
------------ ----------------- ----------------- -----------------
13304
OXYGEN 0.000000000000 0.000000000000 -0.065869078788
13305
HYDROGEN 0.000000000000 0.758507985639 0.522695040255
13306
HYDROGEN 0.000000000000 -0.758507985639 0.522695040255
13048
OXYGEN 0.000000000000 0.000000000000 -0.065869078968
13049
HYDROGEN 0.000000000000 0.758507988921 0.522695041620
13050
HYDROGEN 0.000000000000 -0.758507988921 0.522695041620
13309
13053
-Geometry in the reference coordinate system (a.u.):
13311
13055
------------ ----------------- ----------------- -----------------
13312
OXYGEN 0.000000000000 0.000000000000 -0.124474510029
13313
HYDROGEN 0.000000000000 1.433372253007 0.987750401671
13314
HYDROGEN 0.000000000000 -1.433372253007 0.987750401671
13056
OXYGEN 0.000000000000 0.000000000000 -0.124474510370
13057
HYDROGEN 0.000000000000 1.433372259209 0.987750404251
13058
HYDROGEN 0.000000000000 -1.433372259209 0.987750404251
13317
13061
--------------------------------------------------------------------------
13319
Nuclear Repulsion Energy (a.u.) = 9.167768755873
13063
Nuclear Repulsion Energy (a.u.) = 9.167768721843
13321
13065
-The Interatomic Distances in angstroms:
13368
13112
Wrote 13617 two-electron integrals to IWL file 33
13370
13114
******************************************************************************
13371
tstop called on boromir.chem
13372
Thu Sep 16 15:16:25 2004
13115
tstop called on augustus.chemistry.gatech.edu
13116
Wed Mar 12 18:26:40 2008
13374
user time = 0.05 seconds = 0.00 minutes
13375
system time = 0.01 seconds = 0.00 minutes
13118
user time = 0.02 seconds = 0.00 minutes
13119
system time = 0.00 seconds = 0.00 minutes
13376
13120
total time = 0 seconds = 0.00 minutes
13377
13121
******************************************************************************
13378
tstart called on boromir.chem
13379
Thu Sep 16 15:16:25 2004
13122
tstart called on augustus.chemistry.gatech.edu
13123
Wed Mar 12 18:26:40 2008
13382
13126
------------------------------------------
13426
13172
wrote 6516 integrals to file92
13428
13174
iter total energy delta E delta P diiser
13429
1 -76.0229701003 8.519074e+01 0.000000e+00 0.000000e+00
13430
2 -76.0229737802 3.679944e-06 3.518138e-05 8.017204e-04
13431
3 -76.0229740226 2.424217e-07 9.332061e-06 2.400995e-04
13432
4 -76.0229740500 2.737818e-08 2.502389e-06 7.346819e-05
13433
5 -76.0229740536 3.641887e-09 1.275452e-06 2.559242e-05
13434
6 -76.0229740538 1.668212e-10 3.554968e-07 4.744973e-06
13435
7 -76.0229740538 3.154810e-12 4.258195e-08 4.923499e-07
13436
8 -76.0229740538 1.847411e-13 7.131747e-09 1.339687e-07
13437
9 -76.0229740538 -1.421085e-14 1.307538e-09 2.399762e-08
13438
10 -76.0229740538 -4.263256e-14 2.486982e-10 4.092503e-09
13439
11 -76.0229740538 5.684342e-14 3.546214e-11 1.496752e-09
13175
1 -76.0229701000 8.519074e+01 0.000000e+00 0.000000e+00
13176
2 -76.0229737800 3.679944e-06 4.437951e-05 8.017204e-04
13177
3 -76.0229740224 2.424216e-07 1.112494e-05 2.400995e-04
13178
4 -76.0229740498 2.737825e-08 3.022704e-06 7.346819e-05
13179
5 -76.0229740534 3.641816e-09 1.549655e-06 2.559242e-05
13180
6 -76.0229740536 1.668070e-10 4.392566e-07 4.744974e-06
13181
7 -76.0229740536 3.126388e-12 5.122435e-08 4.923499e-07
13182
8 -76.0229740536 2.273737e-13 8.491942e-09 1.339687e-07
13183
9 -76.0229740536 -1.421085e-14 1.593737e-09 2.399762e-08
13184
10 -76.0229740536 -1.421085e-14 3.076733e-10 4.092503e-09
13185
11 -76.0229740536 1.421085e-14 3.727232e-11 1.496754e-09
13441
13187
Correcting phases of orbitals.
13457
13203
7B2 3.922834 12A1 4.106349
13460
SCF total energy = -76.022974053809
13461
kinetic energy = 75.799485280090
13462
nuc. attr. energy = -198.846319991810
13463
elec. rep. energy = 47.023860657911
13464
potential energy = -151.822459333899
13465
virial theorem = 1.997060246899
13206
* SCF total energy = -76.022974053570
13207
kinetic energy = 75.799485266215
13208
nuc. attr. energy = -198.846319917722
13209
elec. rep. energy = 47.023860597937
13210
potential energy = -151.822459319785
13211
virial theorem = 1.997060246720
13466
13212
wavefunction norm = 1.000000000000
13467
13213
******************************************************************************
13468
tstop called on boromir.chem
13469
Thu Sep 16 15:16:25 2004
13214
tstop called on augustus.chemistry.gatech.edu
13215
Wed Mar 12 18:26:40 2008
13471
13217
user time = 0.01 seconds = 0.00 minutes
13472
system time = 0.01 seconds = 0.00 minutes
13218
system time = 0.00 seconds = 0.00 minutes
13473
13219
total time = 0 seconds = 0.00 minutes
13474
13220
******************************************************************************
13475
tstart called on boromir.chem
13476
Thu Sep 16 15:16:25 2004
13221
tstart called on augustus.chemistry.gatech.edu
13222
Wed Mar 12 18:26:40 2008
13479
13225
**************************************************
13480
* TRANSQT: Program to transform integrals from *
13226
* TRANSQT2: Program to transform integrals from *
13481
13227
* the SO basis to the MO basis. *
13483
13229
* Daniel, David, & Justin *
13485
13230
**************************************************
13488
13234
-----------------
13489
Wavefunction = CCSD
13490
Reference orbitals = RHF
13494
Delete Restricted Docc = No
13496
Memory (Mbytes) = 256.0
13498
First Tmp File = 150
13500
Source TEI File = 33
13509
Frozen Core OEI file = 35
13510
Sorted TEI file = 72
13511
Delete TEI source file = Yes
13512
Add TPDM Ref Part = No
13513
Do Bare OEI tranform = Yes
13514
Do FZC OEI tranform = Yes
13515
Tolerance = 1.0e-14
13519
Print Sorted TE Ints = No
13520
Print Sorted OE Ints = No
13522
Check C Orthonormality = No
13525
Semicanonical orbitals = No
13528
Chkpt File Parameters:
13530
Number of irreps = 4
13534
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
13535
----- ----- ----- ------ ------ ------ ------ ------
13541
Nuclear Repulsion Energy = 9.1677687559
13542
Total SCF Energy = -76.0229740538
13544
Reading one-electron integrals...done.
13546
Pre-sorting two-electron ints...
13549
Frozen core energy = 0.000000000000000
13550
Transforming two-electron ints...
13552
Sorting half-transformed integrals...
13553
Finished half-transform...
13554
Working on second half...
13556
Transformation finished.
13557
Two-electron integrals written to file72.
13559
Transforming one-electron integrals...
13560
One-electron integrals written to file 35.
13561
Frozen-core operator written to file 35.
13562
******************************************************************************
13563
tstop called on boromir.chem
13564
Thu Sep 16 15:16:27 2004
13566
user time = 0.14 seconds = 0.00 minutes
13567
system time = 1.51 seconds = 0.03 minutes
13568
total time = 2 seconds = 0.03 minutes
13569
******************************************************************************
13570
tstart called on boromir.chem
13571
Thu Sep 16 15:16:27 2004
13235
Wave function = CCSD
13239
Reference wfn = RHF
13241
Delete TEI File = Yes
13242
Memory (Mbytes) = 256.0
13246
--------------------
13247
Number of irreps = 4
13250
Number of active MOs = 25
13252
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
13253
----- ----- ------ ------ ------ ------ ------
13259
Nuclear Rep. energy (chkpt) = 9.16776872184260
13260
SCF energy (chkpt) = -76.02297405356992
13262
Presorting SO-basis two-electron integrals.
13263
Sorting File: SO Ints (pq,rs) nbuckets = 1
13264
Frozen-core energy = 0.000000000000000
13265
Starting first half-transformation.
13266
Sorting half-transformed integrals.
13267
Starting second half-transformation.
13268
Two-electron integral transformation complete.
13269
******************************************************************************
13270
tstop called on augustus.chemistry.gatech.edu
13271
Wed Mar 12 18:26:41 2008
13273
user time = 0.02 seconds = 0.00 minutes
13274
system time = 0.01 seconds = 0.00 minutes
13275
total time = 1 seconds = 0.02 minutes
13276
******************************************************************************
13277
tstart called on augustus.chemistry.gatech.edu
13278
Wed Mar 12 18:26:41 2008
13574
13281
**************************
13604
13311
B1 4 0 1 0 3 0
13605
13312
B2 7 0 1 0 6 0
13607
Nuclear Rep. energy (chkpt) = 9.16776875587325
13608
SCF energy (chkpt) = -76.02297405380924
13610
Size of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
13611
Size of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
13612
Size of Tijab amplitudes: 0.001 (MW) / 0.011 (MB)
13614
One-electron energy = -123.04683471171975
13615
Two-electron (AA) energy = 14.44832856082594
13616
Two-electron (BB) energy = 14.44832856082594
13617
Two-electron (AB) energy = 23.40776334121134
13618
Two-electron energy = 37.85609190203729
13314
Nuclear Rep. energy (chkpt) = 9.16776872184260
13315
SCF energy (chkpt) = -76.02297405356992
13317
Size of irrep 0 of <ab|cd> integrals: 0.017 (MW) / 0.135 (MB)
13318
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
13319
Size of irrep 2 of <ab|cd> integrals: 0.006 (MW) / 0.049 (MB)
13320
Size of irrep 3 of <ab|cd> integrals: 0.014 (MW) / 0.115 (MB)
13321
Total: 0.043 (MW) / 0.341 (MB)
13323
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
13324
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.009 (MB)
13325
Size of irrep 2 of <ia|bc> integrals: 0.002 (MW) / 0.012 (MB)
13326
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.028 (MB)
13327
Total: 0.011 (MW) / 0.086 (MB)
13329
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.011 (MB)
13330
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
13331
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.004 (MB)
13332
Size of irrep 3 of tijab amplitudes: 0.001 (MW) / 0.006 (MB)
13333
Total: 0.003 (MW) / 0.022 (MB)
13336
Sorting File: A <ij|kl> nbuckets = 1
13337
Sorting File: B(+) <ab|cd> nbuckets = 1
13338
Sorting File: C <ia|jb> nbuckets = 1
13339
Sorting File: D <ij|ab> nbuckets = 1
13340
Sorting File: E <ai|jk> nbuckets = 1
13341
Sorting File: F <ia|bc> nbuckets = 1
13342
One-electron energy = -123.04683465150663
13343
Two-electron (AA) energy = 14.44832854977419
13344
Two-electron (BB) energy = 14.44832854977419
13345
Two-electron (AB) energy = 23.40776332631992
13346
Two-electron energy = 37.85609187609411
13619
13347
Frozen-core energy (transqt) = 0.00000000000000
13620
Reference energy = -76.02297405380922
13348
Reference energy = -76.02297405356992
13621
13349
******************************************************************************
13622
tstop called on boromir.chem
13623
Thu Sep 16 15:16:27 2004
13350
tstop called on augustus.chemistry.gatech.edu
13351
Wed Mar 12 18:26:41 2008
13625
user time = 0.05 seconds = 0.00 minutes
13626
system time = 0.04 seconds = 0.00 minutes
13353
user time = 0.02 seconds = 0.00 minutes
13354
system time = 0.01 seconds = 0.00 minutes
13627
13355
total time = 0 seconds = 0.00 minutes
13628
13356
******************************************************************************
13629
tstart called on boromir.chem
13630
Thu Sep 16 15:16:27 2004
13357
tstart called on augustus.chemistry.gatech.edu
13358
Wed Mar 12 18:26:41 2008
13632
13360
**************************
13648
13376
Convergence = 1.0e-07
13649
13377
Restart = Yes
13652
13379
AO Basis = NONE
13653
13381
Cache Level = 2
13654
13382
Cache Type = LOW
13655
13383
Print Level = 0
13384
Num. of threads = 1
13656
13385
# Amps to Print = 10
13657
13386
Print MP2 Amps? = No
13658
13387
Analyze T2 Amps = No
13388
Print Pair Ener = No
13660
13391
Solving CC Amplitude Equations
13661
13392
------------------------------
13662
13393
Iter Energy RMS T1Diag D1Diag New D1Diag
13663
13394
---- --------------------- --------- ---------- ---------- ----------
13664
0 -0.199467817129128 0.000e+00 0.000000 0.000000 0.000000
13665
1 -0.203854596291954 2.688e-02 0.004410 0.008654 0.008654
13666
2 -0.207693407364187 9.525e-03 0.005042 0.010052 0.010052
13667
3 -0.208187929235740 2.676e-03 0.005546 0.011555 0.011555
13668
4 -0.208192669130363 6.188e-04 0.005597 0.011854 0.011854
13669
5 -0.208206576037493 1.950e-04 0.005634 0.012038 0.012038
13670
6 -0.208202935624814 6.148e-05 0.005646 0.012105 0.012105
13671
7 -0.208202378921087 1.505e-05 0.005650 0.012122 0.012122
13672
8 -0.208202370847801 2.788e-06 0.005650 0.012125 0.012125
13673
9 -0.208202297868428 6.552e-07 0.005650 0.012125 0.012125
13674
10 -0.208202316689354 1.381e-07 0.005650 0.012125 0.012125
13675
11 -0.208202315448946 2.702e-08 0.005650 0.012125 0.012125
13395
0 -0.199467817372014 0.000e+00 0.000000 0.000000 0.000000
13396
1 -0.203854596493713 2.688e-02 0.004410 0.008654 0.008654
13397
2 -0.207693407596014 9.525e-03 0.005042 0.010052 0.010052
13398
3 -0.208187929474701 2.676e-03 0.005546 0.011555 0.011555
13399
4 -0.208192669369330 6.188e-04 0.005597 0.011854 0.011854
13400
5 -0.208206576276734 1.950e-04 0.005634 0.012038 0.012038
13401
6 -0.208202935863918 6.148e-05 0.005646 0.012105 0.012105
13402
7 -0.208202379160186 1.505e-05 0.005650 0.012122 0.012122
13403
8 -0.208202371086896 2.788e-06 0.005650 0.012125 0.012125
13404
9 -0.208202298107522 6.552e-07 0.005650 0.012125 0.012125
13405
10 -0.208202316928448 1.381e-07 0.005650 0.012125 0.012125
13406
11 -0.208202315688041 2.702e-08 0.005650 0.012125 0.012125
13677
13408
Iterations converged.
13680
13411
Largest TIA Amplitudes:
13682
13413
3 11 0.0065377482
13685
13416
4 16 -0.0045827704
13692
13423
Largest TIjAb Amplitudes:
13693
13424
3 3 11 11 -0.0518808802
13694
4 4 14 14 -0.0378287628
13695
2 2 2 2 -0.0299154684
13425
4 4 14 14 -0.0378287632
13426
2 2 2 2 -0.0299154695
13696
13427
4 4 15 15 -0.0286530379
13697
2 3 2 11 0.0252381086
13698
3 2 11 2 0.0252381086
13428
2 3 2 11 0.0252381093
13429
3 2 11 2 0.0252381093
13699
13430
3 4 11 16 -0.0247696584
13700
13431
4 3 16 11 -0.0247696584
13701
4 4 16 16 -0.0246221504
13702
3 4 11 14 0.0241911932
13432
4 4 16 16 -0.0246221503
13433
3 4 11 14 -0.0241911933
13704
SCF energy (chkpt) = -76.022974053809236
13705
Reference energy (file100) = -76.022974053809222
13706
MP2 correlation energy = -0.199467817129128
13707
Total MP2 energy = -76.222441870938354
13708
CCSD correlation energy = -0.208202315448946
13709
Total CCSD energy = -76.231176369258165
13435
SCF energy (chkpt) = -76.022974053569925
13436
Reference energy (file100) = -76.022974053569925
13437
MP2 correlation energy = -0.199467817372014
13438
* MP2 total energy = -76.222441870941935
13439
CCSD correlation energy = -0.208202315688041
13440
* CCSD total energy = -76.231176369257966
13711
13442
******************************************************************************
13712
tstop called on boromir.chem
13713
Thu Sep 16 15:16:28 2004
13443
tstop called on augustus.chemistry.gatech.edu
13444
Wed Mar 12 18:26:41 2008
13715
user time = 0.46 seconds = 0.01 minutes
13716
system time = 0.26 seconds = 0.00 minutes
13717
total time = 1 seconds = 0.02 minutes
13446
user time = 0.19 seconds = 0.00 minutes
13447
system time = 0.09 seconds = 0.00 minutes
13448
total time = 0 seconds = 0.00 minutes
13719
13450
******* OPTKING: --energy_save
13721
Cartesian geometry and possibly gradient in a.u. with masses
13722
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244745100
13723
1.0 1.00782503 0.0000000000 1.4333722530 0.9877504017
13724
1.0 1.00782503 0.0000000000 -1.4333722530 0.9877504017
13452
Cartesian geometry in a.u. with masses
13453
8.0 15.99491462 0.0000000000 0.0000000000 -0.1244745104
13454
1.0 1.00782503 0.0000000000 1.4333722592 0.9877504043
13455
1.0 1.00782503 0.0000000000 -1.4333722592 0.9877504043
13726
13457
Simple Internal Coordinates and Values
13728
13459
(1 1 2) (0.96007400)
13729
13460
(2 1 3) (0.96007400)
13731
(3 2 1 3) (104.38066487)
13462
(3 2 1 3) (104.38066496)
13732
13463
Saving energy.
13733
13464
Energy written: -76.2311763693
13734
13465
Deleting CC binary files
13775
13506
------------------------------------------------------
13777
13508
Cartesian geometry and possibly gradient in a.u. with masses
13778
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249070497
13779
1.0 1.00782503 0.0000000000 1.4309714726 0.9911827612
13780
1.0 1.00782503 0.0000000000 -1.4309714726 0.9911827612
13509
8.0 15.99491462 0.0000000000 0.0000000000 -0.1249070501
13510
1.0 1.00782503 0.0000000000 1.4309714788 0.9911827638
13511
1.0 1.00782503 0.0000000000 -1.4309714788 0.9911827638
13781
13512
-0.0000000000 -0.0000000000 -0.0000001771
13782
13513
-0.0000000000 0.0000001091 0.0000000885
13783
13514
-0.0000000000 -0.0000001091 0.0000000885
13784
Searching for geometrical constraints...
13516
Searching for geometrical constraints...none found.
13785
13518
Simple Internal Coordinates and Values
13787
(1 1 2) (0.96032707)
13788
(2 1 3) (0.96032707)
13520
(1 1 2) (0.96032708)
13521
(2 1 3) (0.96032708)
13790
(3 2 1 3) (104.09492083)
13523
(3 2 1 3) (104.09492093)
13792
13525
** Taking normal optimization step. **
13813
13546
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
13814
13547
Value Force Displacement New Value
13815
1 -1.48467067 0.00000163 0.00000019 -1.48467049
13548
1 -1.48467068 0.00000163 0.00000019 -1.48467049
13816
13549
2 1.71492521 0.00000014 0.00000014 1.71492536
13817
13550
MAX force: 0.0000016309 RMS force: 0.0000011574
13819
13552
MAX force is < 1.0e-05. Optimization is complete.
13820
13553
Final CCSD energy is -76.2311784814
13821
13554
The Optimized geometry in a.u.
13822
( O 0.0000000000 0.0000000000 -0.1249070497 )
13823
( H 0.0000000000 1.4309714726 0.9911827612 )
13824
( H 0.0000000000 -1.4309714726 0.9911827612 )
13555
( O 0.0000000000 0.0000000000 -0.1249070501 )
13556
( H 0.0000000000 1.4309714788 0.9911827638 )
13557
( H 0.0000000000 -1.4309714788 0.9911827638 )
13561
( H 1 0.96033 2 104.09492)
13826
13565
******** OPTKING execution completed ********
13568
--------------------------
13569
PSI3 Computation Completed
13570
--------------------------
13572
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:26:43 2008
13574
Total PSI3 wall time 57 seconds = 0.95 minutes
13575
******************************************************************************
b'\\ No newline at end of file'