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******************************************************************************
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:02:03 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 SCF optimization via analytic gradients.
15
The following programs will be executed:
27
******************************************************************************
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Wed Mar 12 18:02:04 2008
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35
LABEL = 6-31G** SCF H2O Optimization
15
Parsed basis sets from /usr/local/psi/share/pbasis.dat
40
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
41
Coordinates after reading z-matrices
45
1 0.0000000 0.0000000 0.0000000
46
2 0.0000000 0.0000000 1.8897260
47
3 1.8405477 0.0000000 -0.4283089
17
49
-Geometry before Center-of-Mass shift (a.u.):
29
61
-Geometry after Center-of-Mass shift and reorientation (a.u.):
31
63
------------ ----------------- ----------------- -----------------
32
OXYGEN -0.000000000000 -0.131510165098 -0.000000000000
33
HYDROGEN 1.479940996653 1.043580877476 0.000000000000
34
HYDROGEN -1.479940996653 1.043580877476 0.000000000000
64
OXYGEN 0.000000000000 -0.131510165113 0.000000000000
65
HYDROGEN 1.479940996653 1.043580877461 -0.000000000000
66
HYDROGEN -1.479940996653 1.043580877461 -0.000000000000
37
69
-SYMMETRY INFORMATION:
87
119
-Unique atoms in the canonical coordinate system (a.u.):
89
121
------------ ----------------- ----------------- -----------------
90
OXYGEN -0.000000000000 -0.000000000000 -0.131510165098
91
HYDROGEN 0.000000000000 1.479940996653 1.043580877476
122
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
123
HYDROGEN -0.000000000000 1.479940996653 1.043580877461
94
126
-Geometry in the canonical coordinate system (a.u.):
96
128
------------ ----------------- ----------------- -----------------
97
OXYGEN -0.000000000000 -0.000000000000 -0.131510165098
98
HYDROGEN 0.000000000000 1.479940996653 1.043580877476
99
HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
129
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
130
HYDROGEN -0.000000000000 1.479940996653 1.043580877461
131
HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
102
134
-Geometry in the canonical coordinate system (Angstrom):
104
136
------------ ----------------- ----------------- -----------------
105
OXYGEN -0.000000000000 -0.000000000000 -0.069592187382
106
HYDROGEN 0.000000000000 0.783151105291 0.552239257852
107
HYDROGEN 0.000000000000 -0.783151105291 0.552239257852
137
OXYGEN 0.000000000000 0.000000000000 -0.069592187390
138
HYDROGEN -0.000000000000 0.783151105291 0.552239257844
139
HYDROGEN -0.000000000000 -0.783151105291 0.552239257844
110
142
-Geometry in the reference coordinate system (a.u.):
112
144
------------ ----------------- ----------------- -----------------
113
OXYGEN -0.000000000000 -0.000000000000 -0.131510165098
114
HYDROGEN 0.000000000000 1.479940996653 1.043580877476
115
HYDROGEN 0.000000000000 -1.479940996653 1.043580877476
145
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
146
HYDROGEN -0.000000000000 1.479940996653 1.043580877461
147
HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
118
150
--------------------------------------------------------------------------
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166
******************************************************************************
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user time = 0.12 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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user time = 0.04 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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--------------------------------------------
146
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CINTS: An integrals program written in C
169
201
Wrote 13617 two-electron integrals to IWL file 33
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203
******************************************************************************
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user time = 0.05 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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215
------------------------------------------
205
237
nuclear repulsion energy 8.8046872909987
206
238
first run, so defaulting to core-hamiltonian guess
208
240
level shift = 0.100000
242
level shifting will stop after 10 cycles
209
243
diis scale factor = 1.000000
210
244
iterations before extrapolation = 0
211
245
6 error matrices will be kept
213
247
keeping integrals in 114320 bytes of core
215
The lowest eigenvalue of the overlap matrix was 2.424690e-02
249
The lowest eigenvalue of the overlap matrix was 2.336125e-02
217
251
Using core guess to determine occupations
227
261
iter total energy delta E delta P diiser
228
262
1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00
229
2 -71.3777628421 3.022879e+00 1.130296e-01 1.175783e+00
230
3 -75.8950385812 4.517276e+00 1.036435e-01 8.860959e-01
231
4 -76.0105072924 1.154687e-01 3.026496e-03 1.777807e-01
232
5 -76.0171082477 6.600955e-03 9.746678e-04 3.660637e-02
233
6 -76.0172750266 1.667789e-04 1.541154e-04 1.105642e-02
234
7 -76.0172961424 2.111579e-05 7.769737e-05 3.795642e-03
235
8 -76.0172965569 4.145116e-07 9.936256e-06 3.044370e-04
236
9 -76.0172965711 1.418182e-08 2.507429e-06 6.058786e-05
237
10 -76.0172965718 7.222667e-10 6.336629e-07 1.135728e-05
238
11 -76.0172965718 1.449507e-11 6.963182e-08 1.414942e-06
239
12 -76.0172965718 2.245315e-12 3.927837e-08 5.031535e-07
240
13 -76.0172965718 0.000000e+00 3.518255e-09 3.847156e-08
241
14 -76.0172965718 -2.842171e-14 4.321533e-10 9.017730e-09
242
15 -76.0172965718 2.842171e-14 9.781878e-11 4.425819e-09
263
2 -71.3777628421 3.022879e+00 1.399601e-01 1.175783e+00
264
3 -75.8950385812 4.517276e+00 1.321230e-01 8.860959e-01
265
4 -76.0105072924 1.154687e-01 3.342620e-03 1.777807e-01
266
5 -76.0171082477 6.600955e-03 1.087341e-03 3.660637e-02
267
6 -76.0172750266 1.667789e-04 1.631839e-04 1.105642e-02
268
7 -76.0172961424 2.111579e-05 8.028996e-05 3.795642e-03
269
8 -76.0172965569 4.145115e-07 1.112082e-05 3.044370e-04
270
9 -76.0172965711 1.418182e-08 3.058291e-06 6.058786e-05
271
10 -76.0172965718 7.222667e-10 7.688486e-07 1.135728e-05
272
11 -76.0172965718 1.453770e-11 8.776689e-08 1.414942e-06
273
12 -76.0172965718 2.188472e-12 4.924212e-08 5.031535e-07
274
13 -76.0172965718 0.000000e+00 4.096309e-09 3.847156e-08
275
14 -76.0172965718 1.421085e-14 5.212206e-10 9.017730e-09
276
15 -76.0172965718 5.684342e-14 1.019475e-10 4.425818e-09
277
16 -76.0172965718 -4.263256e-14 1.512737e-11 3.058840e-10
244
279
Orbital energies (a.u.):
258
293
7B2 3.874917 12A1 4.077741
261
SCF total energy = -76.017296571842
262
kinetic energy = 75.657182107040
263
nuc. attr. energy = -198.046615219797
264
elec. rep. energy = 46.372136540916
265
potential energy = -151.674478678881
266
virial theorem = 1.995262729918
296
* SCF total energy = -76.017296571842
297
kinetic energy = 75.657182102721
298
nuc. attr. energy = -198.046615211838
299
elec. rep. energy = 46.372136537275
300
potential energy = -151.674478674563
301
virial theorem = 1.995262729861
267
302
wavefunction norm = 1.000000000000
268
303
******************************************************************************
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user time = 0.02 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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--------------------------------------------
280
315
CINTS: An integrals program written in C
307
342
-SCF forces in the reference frame (a.u.):
309
344
------ ----------------- ----------------- -----------------
310
1 0.000000000000 0.000000000000 -0.069917654210
311
2 0.000000000000 0.041734158526 0.034958827105
312
3 0.000000000000 -0.041734158526 0.034958827105
345
1 0.000000000000 0.000000000000 -0.069917654387
346
2 0.000000000000 0.041734158640 0.034958827193
347
3 0.000000000000 -0.041734158640 0.034958827193
314
349
******************************************************************************
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user time = 0.28 seconds = 0.00 minutes
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system time = 0.02 seconds = 0.00 minutes
353
user time = 0.07 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
320
355
total time = 0 seconds = 0.00 minutes
322
357
------------------------------------------------------
324
359
------------------------------------------------------
326
361
Cartesian geometry and possibly gradient in a.u. with masses
327
8.0 15.99491462 -0.0000000000 -0.0000000000 -0.1315101651
328
1.0 1.00782503 0.0000000000 1.4799409967 1.0435808775
329
1.0 1.00782503 0.0000000000 -1.4799409967 1.0435808775
330
0.0000000000 0.0000000000 -0.0699176542
331
0.0000000000 0.0417341585 0.0349588271
332
0.0000000000 -0.0417341585 0.0349588271
362
8.0 15.99491462 0.0000000000 0.0000000000 -0.1315101651
363
1.0 1.00782503 -0.0000000000 1.4799409967 1.0435808775
364
1.0 1.00782503 -0.0000000000 -1.4799409967 1.0435808775
365
0.0000000000 0.0000000000 -0.0699176544
366
0.0000000000 0.0417341586 0.0349588272
367
0.0000000000 -0.0417341586 0.0349588272
334
369
Generating simple internals
335
371
Searching for geometrical constraints...none found.
337
373
Simple Internal Coordinates and Values
364
400
1 1.00000000 -0.44837304 -0.06039050 0.93960950
365
401
2 1.00000000 -0.44837304 -0.06039050 0.93960950
366
402
3 1.79943446 0.01175198 0.01684728 1.81628174
367
MAX force: 0.4483730423 RMS force: 0.3661579254
403
MAX force: 0.4483730435 RMS force: 0.3661579264
369
405
Back-transformation to cartesian coordinates...
370
406
Iter RMS Delta(dx) RMS Delta(dq)
371
2 0.027155120409 0.000625641769
407
2 0.027155120481 0.000625641770
372
408
3 0.000226435320 0.000000115106
373
409
4 0.000000061947 0.000000000000
374
410
Convergence to displaced geometry took 4 iterations.
376
412
New Cartesian Geometry in a.u.
377
413
8.0 0.0000000000 0.0000000000 -0.1222529019
378
1.0 0.0000000000 1.3998179437 0.9701211352
379
1.0 0.0000000000 -1.3998179437 0.9701211352
414
1.0 0.0000000000 1.3998179435 0.9701211351
415
1.0 0.0000000000 -1.3998179435 0.9701211351
381
417
Geometry written to chkpt
383
419
******** OPTKING execution completed ********
385
421
******************************************************************************
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Wed Mar 12 18:02:05 2008
389
425
--------------------------------------------
390
426
CINTS: An integrals program written in C
413
449
Wrote 13617 two-electron integrals to IWL file 33
415
451
******************************************************************************
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user time = 0.05 seconds = 0.00 minutes
420
system time = 0.02 seconds = 0.00 minutes
455
user time = 0.02 seconds = 0.00 minutes
456
system time = 0.00 seconds = 0.00 minutes
421
457
total time = 0 seconds = 0.00 minutes
422
458
******************************************************************************
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463
------------------------------------------
449
nuclear repulsion energy 9.3682050308841
485
nuclear repulsion energy 9.3682050324793
451
487
using old vector from file30 as initial guess
452
488
energy from old vector: -76.01729657
454
490
level shift = 0.100000
492
level shifting will stop after 10 cycles
455
493
diis scale factor = 1.000000
456
494
iterations before extrapolation = 0
457
495
6 error matrices will be kept
459
497
keeping integrals in 114320 bytes of core
461
The lowest eigenvalue of the overlap matrix was 2.211861e-02
499
The lowest eigenvalue of the overlap matrix was 2.126941e-02
464
502
Reading Occupations from checkpoint file.
473
511
iter total energy delta E delta P diiser
474
512
1 -76.0211052390 8.538931e+01 0.000000e+00 0.000000e+00
475
2 -76.0232231180 2.117879e-03 7.085487e-04 1.783035e-02
476
3 -76.0234289808 2.058628e-04 2.402174e-04 8.746184e-03
477
4 -76.0234712533 4.227251e-05 1.022952e-04 2.718513e-03
478
5 -76.0234747828 3.529446e-06 4.059289e-05 7.518118e-04
479
6 -76.0234749951 2.123622e-07 1.243029e-05 1.746879e-04
480
7 -76.0234750016 6.495242e-09 2.124340e-06 2.804027e-05
481
8 -76.0234750017 1.171117e-10 1.881850e-07 3.522972e-06
482
9 -76.0234750018 6.096457e-12 4.241602e-08 8.096328e-07
483
10 -76.0234750018 9.947598e-14 6.865958e-09 8.082856e-08
484
11 -76.0234750018 5.684342e-14 6.833692e-10 2.124410e-08
485
12 -76.0234750018 0.000000e+00 2.617681e-10 4.798798e-09
486
13 -76.0234750018 0.000000e+00 3.158432e-11 1.012608e-09
513
2 -76.0232231180 2.117879e-03 9.146458e-04 1.783035e-02
514
3 -76.0234289808 2.058629e-04 2.580351e-04 8.746185e-03
515
4 -76.0234712533 4.227251e-05 1.294059e-04 2.718513e-03
516
5 -76.0234747828 3.529446e-06 5.007658e-05 7.518118e-04
517
6 -76.0234749951 2.123622e-07 1.518555e-05 1.746879e-04
518
7 -76.0234750016 6.495185e-09 2.527432e-06 2.804027e-05
519
8 -76.0234750017 1.171543e-10 2.245755e-07 3.522972e-06
520
9 -76.0234750017 6.167511e-12 5.214745e-08 8.096328e-07
521
10 -76.0234750017 2.842171e-14 8.642850e-09 8.082855e-08
522
11 -76.0234750017 5.684342e-14 7.859508e-10 2.124411e-08
523
12 -76.0234750017 1.421085e-14 3.182895e-10 4.798798e-09
524
13 -76.0234750017 1.421085e-14 3.647200e-11 1.012608e-09
488
526
Correcting phases of orbitals.
504
542
7B2 3.958703 12A1 4.121177
507
SCF total energy = -76.023475001750
508
kinetic energy = 75.882182472773
509
nuc. attr. energy = -199.282743140475
510
elec. rep. energy = 47.377085665951
511
potential energy = -151.905657474524
512
virial theorem = 1.998141461845
545
* SCF total energy = -76.023475001747
546
kinetic energy = 75.882182473439
547
nuc. attr. energy = -199.282743143947
548
elec. rep. energy = 47.377085668761
549
potential energy = -151.905657475187
550
virial theorem = 1.998141461854
513
551
wavefunction norm = 1.000000000000
514
552
******************************************************************************
515
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Wed Mar 12 18:02:05 2008
518
user time = 0.02 seconds = 0.00 minutes
519
system time = 0.02 seconds = 0.00 minutes
556
user time = 0.01 seconds = 0.00 minutes
557
system time = 0.00 seconds = 0.00 minutes
520
558
total time = 0 seconds = 0.00 minutes
521
559
******************************************************************************
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Fri Apr 6 12:10:12 2007
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525
563
--------------------------------------------
526
564
CINTS: An integrals program written in C
553
591
-SCF forces in the reference frame (a.u.):
555
593
------ ----------------- ----------------- -----------------
556
1 0.000000000000 0.000000000000 0.000673153170
557
2 0.000000000000 -0.006325782612 -0.000336576585
558
3 0.000000000000 0.006325782612 -0.000336576585
594
1 0.000000000000 0.000000000000 0.000673153390
595
2 0.000000000000 -0.006325782774 -0.000336576695
596
3 0.000000000000 0.006325782774 -0.000336576695
560
598
******************************************************************************
561
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Wed Mar 12 18:02:05 2008
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user time = 0.28 seconds = 0.00 minutes
565
system time = 0.02 seconds = 0.00 minutes
566
total time = 1 seconds = 0.02 minutes
602
user time = 0.07 seconds = 0.00 minutes
603
system time = 0.00 seconds = 0.00 minutes
604
total time = 0 seconds = 0.00 minutes
568
606
------------------------------------------------------
569
607
OPTKING: for internal coordinate optimizations
572
610
Cartesian geometry and possibly gradient in a.u. with masses
573
611
8.0 15.99491462 0.0000000000 0.0000000000 -0.1222529019
574
1.0 1.00782503 0.0000000000 1.3998179437 0.9701211352
575
1.0 1.00782503 0.0000000000 -1.3998179437 0.9701211352
576
0.0000000000 0.0000000000 0.0006731532
577
0.0000000000 -0.0063257826 -0.0003365766
578
0.0000000000 0.0063257826 -0.0003365766
612
1.0 1.00782503 0.0000000000 1.3998179435 0.9701211351
613
1.0 1.00782503 0.0000000000 -1.3998179435 0.9701211351
614
0.0000000000 0.0000000000 0.0006731534
615
0.0000000000 -0.0063257828 -0.0003365767
616
0.0000000000 0.0063257828 -0.0003365767
579
618
Searching for geometrical constraints...none found.
581
620
Simple Internal Coordinates and Values
604
643
1 0.93960950 0.04279248 0.00417127 0.94378077
605
644
2 0.93960950 0.04279248 0.00417127 0.94378077
606
645
3 1.81628174 0.02807228 0.03664232 1.85292407
607
MAX force: 0.0427924830 RMS force: 0.0385159972
646
MAX force: 0.0427924846 RMS force: 0.0385159984
609
648
Back-transformation to cartesian coordinates...
610
649
Iter RMS Delta(dx) RMS Delta(dq)
611
2 0.008012670399 0.000160045802
612
3 0.000075619709 0.000000016161
650
2 0.008012670429 0.000160045804
651
3 0.000075619710 0.000000016161
613
652
4 0.000000006067 0.000000000000
614
653
Convergence to displaced geometry took 4 iterations.
623
662
******** OPTKING execution completed ********
625
664
******************************************************************************
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Wed Mar 12 18:02:06 2008
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668
--------------------------------------------
630
669
CINTS: An integrals program written in C
653
692
Wrote 13617 two-electron integrals to IWL file 33
655
694
******************************************************************************
656
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Fri Apr 6 12:10:13 2007
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Wed Mar 12 18:02:06 2008
659
user time = 0.05 seconds = 0.00 minutes
660
system time = 0.02 seconds = 0.00 minutes
698
user time = 0.01 seconds = 0.00 minutes
699
system time = 0.00 seconds = 0.00 minutes
661
700
total time = 0 seconds = 0.00 minutes
662
701
******************************************************************************
663
tstart called on mac4704.local
664
Fri Apr 6 12:10:13 2007
702
tstart called on augustus.chemistry.gatech.edu
703
Wed Mar 12 18:02:06 2008
667
706
------------------------------------------
689
nuclear repulsion energy 9.3218457107744
728
nuclear repulsion energy 9.3218457105471
691
730
using old vector from file30 as initial guess
692
731
energy from old vector: -76.02347500
694
733
level shift = 0.100000
735
level shifting will stop after 10 cycles
695
736
diis scale factor = 1.000000
696
737
iterations before extrapolation = 0
697
738
6 error matrices will be kept
699
740
keeping integrals in 114320 bytes of core
701
The lowest eigenvalue of the overlap matrix was 2.231343e-02
742
The lowest eigenvalue of the overlap matrix was 2.146207e-02
704
745
Reading Occupations from checkpoint file.
713
754
iter total energy delta E delta P diiser
714
755
1 -76.0235588370 8.534540e+01 0.000000e+00 0.000000e+00
715
2 -76.0236104396 5.160255e-05 1.224798e-04 3.180850e-03
716
3 -76.0236123425 1.902909e-06 2.562806e-05 7.186841e-04
717
4 -76.0236125059 1.634056e-07 5.371189e-06 2.337837e-04
718
5 -76.0236125139 7.995240e-09 1.436998e-06 4.832160e-05
719
6 -76.0236125142 3.332019e-10 3.423168e-07 6.405451e-06
720
7 -76.0236125142 3.075229e-11 1.537888e-07 2.155455e-06
721
8 -76.0236125142 6.821210e-13 1.942422e-08 2.704192e-07
722
9 -76.0236125142 4.263256e-14 4.135827e-09 5.403723e-08
723
10 -76.0236125142 -1.421085e-14 3.963022e-10 7.483340e-09
724
11 -76.0236125142 -2.842171e-14 6.358347e-11 1.425358e-09
756
2 -76.0236104396 5.160255e-05 1.532976e-04 3.180850e-03
757
3 -76.0236123425 1.902909e-06 3.172598e-05 7.186841e-04
758
4 -76.0236125059 1.634057e-07 5.750695e-06 2.337837e-04
759
5 -76.0236125139 7.995268e-09 1.725219e-06 4.832160e-05
760
6 -76.0236125142 3.331735e-10 4.124032e-07 6.405451e-06
761
7 -76.0236125142 3.073808e-11 1.900212e-07 2.155455e-06
762
8 -76.0236125142 6.394885e-13 2.376248e-08 2.704192e-07
763
9 -76.0236125142 7.105427e-14 4.956868e-09 5.403723e-08
764
10 -76.0236125142 0.000000e+00 4.852341e-10 7.483340e-09
765
11 -76.0236125142 -5.684342e-14 7.930629e-11 1.425360e-09
726
767
Correcting phases of orbitals.
742
783
7B2 3.943169 12A1 4.128924
745
SCF total energy = -76.023612514243
746
kinetic energy = 75.861272741185
747
nuc. attr. energy = -199.187653399003
748
elec. rep. energy = 47.302768143575
749
potential energy = -151.884885255427
750
virial theorem = 1.997864613800
786
* SCF total energy = -76.023612514242
787
kinetic energy = 75.861272741091
788
nuc. attr. energy = -199.187653398507
789
elec. rep. energy = 47.302768143174
790
potential energy = -151.884885255333
791
virial theorem = 1.997864613798
751
792
wavefunction norm = 1.000000000000
752
793
******************************************************************************
753
tstop called on mac4704.local
754
Fri Apr 6 12:10:13 2007
794
tstop called on augustus.chemistry.gatech.edu
795
Wed Mar 12 18:02:06 2008
756
user time = 0.02 seconds = 0.00 minutes
757
system time = 0.02 seconds = 0.00 minutes
797
user time = 0.01 seconds = 0.00 minutes
798
system time = 0.00 seconds = 0.00 minutes
758
799
total time = 0 seconds = 0.00 minutes
759
800
******************************************************************************
760
tstart called on mac4704.local
761
Fri Apr 6 12:10:13 2007
801
tstart called on augustus.chemistry.gatech.edu
802
Wed Mar 12 18:02:06 2008
763
804
--------------------------------------------
764
805
CINTS: An integrals program written in C
791
832
-SCF forces in the reference frame (a.u.):
793
834
------ ----------------- ----------------- -----------------
794
1 0.000000000000 0.000000000000 -0.000536129518
795
2 0.000000000000 0.001003562439 0.000268064759
796
3 0.000000000000 -0.001003562439 0.000268064759
835
1 0.000000000000 0.000000000000 -0.000536129548
836
2 0.000000000000 0.001003562461 0.000268064774
837
3 0.000000000000 -0.001003562461 0.000268064774
798
839
******************************************************************************
799
tstop called on mac4704.local
800
Fri Apr 6 12:10:13 2007
840
tstop called on augustus.chemistry.gatech.edu
841
Wed Mar 12 18:02:06 2008
802
user time = 0.28 seconds = 0.00 minutes
803
system time = 0.02 seconds = 0.00 minutes
843
user time = 0.07 seconds = 0.00 minutes
844
system time = 0.00 seconds = 0.00 minutes
804
845
total time = 0 seconds = 0.00 minutes
806
847
------------------------------------------------------
812
853
1.0 1.00782503 0.0000000000 1.4258975536 0.9513883945
813
854
1.0 1.00782503 0.0000000000 -1.4258975536 0.9513883945
814
855
0.0000000000 0.0000000000 -0.0005361295
815
0.0000000000 0.0010035624 0.0002680648
816
0.0000000000 -0.0010035624 0.0002680648
856
0.0000000000 0.0010035625 0.0002680648
857
0.0000000000 -0.0010035625 0.0002680648
817
859
Searching for geometrical constraints...none found.
819
861
Simple Internal Coordinates and Values
842
884
1 0.94378077 -0.00793690 -0.00075943 0.94302134
843
885
2 0.94378077 -0.00793690 -0.00075943 0.94302134
844
886
3 1.85292407 -0.00302071 -0.00321130 1.84971276
845
MAX force: 0.0079368994 RMS force: 0.0067110216
887
MAX force: 0.0079368996 RMS force: 0.0067110218
847
889
Back-transformation to cartesian coordinates...
848
890
Iter RMS Delta(dx) RMS Delta(dq)
849
2 0.000782605213 0.000001792446
891
2 0.000782605218 0.000001792446
850
892
3 0.000000725672 0.000000000002
851
893
4 0.000000000001 0.000000000000
852
894
Convergence to displaced geometry took 4 iterations.
861
903
******** OPTKING execution completed ********
863
905
******************************************************************************
864
tstart called on mac4704.local
865
Fri Apr 6 12:10:13 2007
906
tstart called on augustus.chemistry.gatech.edu
907
Wed Mar 12 18:02:07 2008
867
909
--------------------------------------------
868
910
CINTS: An integrals program written in C
891
933
Wrote 13617 two-electron integrals to IWL file 33
893
935
******************************************************************************
894
tstop called on mac4704.local
895
Fri Apr 6 12:10:13 2007
936
tstop called on augustus.chemistry.gatech.edu
937
Wed Mar 12 18:02:07 2008
897
user time = 0.05 seconds = 0.00 minutes
898
system time = 0.02 seconds = 0.00 minutes
939
user time = 0.01 seconds = 0.00 minutes
940
system time = 0.00 seconds = 0.00 minutes
899
941
total time = 0 seconds = 0.00 minutes
900
942
******************************************************************************
901
tstart called on mac4704.local
902
Fri Apr 6 12:10:13 2007
943
tstart called on augustus.chemistry.gatech.edu
944
Wed Mar 12 18:02:07 2008
905
947
------------------------------------------
927
nuclear repulsion energy 9.3297770321901
969
nuclear repulsion energy 9.3297770321723
929
971
using old vector from file30 as initial guess
930
972
energy from old vector: -76.02361251
932
974
level shift = 0.100000
976
level shifting will stop after 10 cycles
933
977
diis scale factor = 1.000000
934
978
iterations before extrapolation = 0
935
979
6 error matrices will be kept
937
981
keeping integrals in 114320 bytes of core
939
The lowest eigenvalue of the overlap matrix was 2.228205e-02
983
The lowest eigenvalue of the overlap matrix was 2.143116e-02
942
986
Reading Occupations from checkpoint file.
951
995
iter total energy delta E delta P diiser
952
996
1 -76.0236143668 8.535339e+01 0.000000e+00 0.000000e+00
953
2 -76.0236149824 6.155508e-07 1.220876e-05 2.925539e-04
954
3 -76.0236150079 2.557610e-08 3.013708e-06 8.712421e-05
955
4 -76.0236150133 5.396473e-09 9.294865e-07 3.512925e-05
956
5 -76.0236150135 1.290488e-10 1.817107e-07 5.789794e-06
957
6 -76.0236150135 1.038813e-11 7.165470e-08 1.255414e-06
958
7 -76.0236150135 8.952838e-13 2.541051e-08 3.229178e-07
959
8 -76.0236150135 -7.105427e-14 2.095166e-09 3.204339e-08
960
9 -76.0236150135 2.842171e-14 3.979338e-10 6.709085e-09
961
10 -76.0236150135 2.842171e-14 6.738687e-11 1.164303e-09
997
2 -76.0236149824 6.155509e-07 1.539289e-05 2.925539e-04
998
3 -76.0236150079 2.557607e-08 3.425554e-06 8.712422e-05
999
4 -76.0236150133 5.396572e-09 1.067641e-06 3.512925e-05
1000
5 -76.0236150135 1.290488e-10 2.257099e-07 5.789795e-06
1001
6 -76.0236150135 1.030287e-11 8.893407e-08 1.255414e-06
1002
7 -76.0236150135 9.379164e-13 3.076861e-08 3.229178e-07
1003
8 -76.0236150135 -1.421085e-14 2.513963e-09 3.204339e-08
1004
9 -76.0236150135 1.421085e-14 4.871743e-10 6.709087e-09
1005
10 -76.0236150135 -4.263256e-14 8.426933e-11 1.164302e-09
963
1007
Correcting phases of orbitals.
979
1023
7B2 3.945236 12A1 4.128562
982
SCF total energy = -76.023615013470
983
kinetic energy = 75.864713193716
984
nuc. attr. energy = -199.204427459673
985
elec. rep. energy = 47.316099252487
986
potential energy = -151.888328207186
1026
* SCF total energy = -76.023615013470
1027
kinetic energy = 75.864713193709
1028
nuc. attr. energy = -199.204427459634
1029
elec. rep. energy = 47.316099252456
1030
potential energy = -151.888328207178
987
1031
virial theorem = 1.997909836046
988
1032
wavefunction norm = 1.000000000000
989
1033
******************************************************************************
990
tstop called on mac4704.local
991
Fri Apr 6 12:10:13 2007
1034
tstop called on augustus.chemistry.gatech.edu
1035
Wed Mar 12 18:02:07 2008
993
user time = 0.02 seconds = 0.00 minutes
994
system time = 0.02 seconds = 0.00 minutes
1037
user time = 0.01 seconds = 0.00 minutes
1038
system time = 0.00 seconds = 0.00 minutes
995
1039
total time = 0 seconds = 0.00 minutes
996
1040
******************************************************************************
997
tstart called on mac4704.local
998
Fri Apr 6 12:10:13 2007
1041
tstart called on augustus.chemistry.gatech.edu
1042
Wed Mar 12 18:02:07 2008
1000
1044
--------------------------------------------
1001
1045
CINTS: An integrals program written in C
1028
1072
-SCF forces in the reference frame (a.u.):
1030
1074
------ ----------------- ----------------- -----------------
1031
1 0.000000000000 0.000000000000 0.000072626052
1032
2 0.000000000000 -0.000017224792 -0.000036313026
1033
3 0.000000000000 0.000017224792 -0.000036313026
1075
1 0.000000000000 0.000000000000 0.000072626050
1076
2 0.000000000000 -0.000017224790 -0.000036313025
1077
3 0.000000000000 0.000017224790 -0.000036313025
1035
1079
******************************************************************************
1036
tstop called on mac4704.local
1037
Fri Apr 6 12:10:13 2007
1080
tstop called on augustus.chemistry.gatech.edu
1081
Wed Mar 12 18:02:07 2008
1039
user time = 0.28 seconds = 0.00 minutes
1040
system time = 0.02 seconds = 0.00 minutes
1083
user time = 0.07 seconds = 0.00 minutes
1084
system time = 0.00 seconds = 0.00 minutes
1041
1085
total time = 0 seconds = 0.00 minutes
1043
1087
------------------------------------------------------
1051
1095
0.0000000000 0.0000000000 0.0000726261
1052
1096
0.0000000000 -0.0000172248 -0.0000363130
1053
1097
0.0000000000 0.0000172248 -0.0000363130
1054
1099
Searching for geometrical constraints...none found.
1056
1101
Simple Internal Coordinates and Values
1090
1135
New Cartesian Geometry in a.u.
1091
1136
8.0 0.0000000000 0.0000000000 -0.1200756364
1092
1.0 0.0000000000 1.4229632006 0.9528437434
1093
1.0 0.0000000000 -1.4229632006 0.9528437434
1137
1.0 0.0000000000 1.4229632006 0.9528437433
1138
1.0 0.0000000000 -1.4229632006 0.9528437433
1095
1140
Geometry written to chkpt
1097
1142
******** OPTKING execution completed ********
1099
1144
******************************************************************************
1100
tstart called on mac4704.local
1101
Fri Apr 6 12:10:13 2007
1145
tstart called on augustus.chemistry.gatech.edu
1146
Wed Mar 12 18:02:07 2008
1103
1148
--------------------------------------------
1104
1149
CINTS: An integrals program written in C
1127
1172
Wrote 13617 two-electron integrals to IWL file 33
1129
1174
******************************************************************************
1130
tstop called on mac4704.local
1131
Fri Apr 6 12:10:13 2007
1175
tstop called on augustus.chemistry.gatech.edu
1176
Wed Mar 12 18:02:07 2008
1133
user time = 0.05 seconds = 0.00 minutes
1134
system time = 0.02 seconds = 0.00 minutes
1178
user time = 0.01 seconds = 0.00 minutes
1179
system time = 0.00 seconds = 0.00 minutes
1135
1180
total time = 0 seconds = 0.00 minutes
1136
1181
******************************************************************************
1137
tstart called on mac4704.local
1138
Fri Apr 6 12:10:14 2007
1182
tstart called on augustus.chemistry.gatech.edu
1183
Wed Mar 12 18:02:07 2008
1141
1186
------------------------------------------
1158
1203
dertype = FIRST
1159
1204
convergence = 10
1163
nuclear repulsion energy 9.3294101089097
1208
nuclear repulsion energy 9.3294101089124
1165
1210
using old vector from file30 as initial guess
1166
1211
energy from old vector: -76.02361501
1168
1213
level shift = 0.100000
1215
level shifting will stop after 10 cycles
1169
1216
diis scale factor = 1.000000
1170
1217
iterations before extrapolation = 0
1171
1218
6 error matrices will be kept
1173
1220
keeping integrals in 114320 bytes of core
1175
The lowest eigenvalue of the overlap matrix was 2.228317e-02
1222
The lowest eigenvalue of the overlap matrix was 2.143225e-02
1178
1225
Reading Occupations from checkpoint file.
1187
1234
iter total energy delta E delta P diiser
1188
1235
1 -76.0236150156 8.535303e+01 0.000000e+00 0.000000e+00
1189
2 -76.0236150189 3.229985e-09 1.034800e-06 2.147118e-05
1190
3 -76.0236150191 2.725074e-10 3.069284e-07 8.415398e-06
1191
4 -76.0236150192 5.260858e-11 1.136179e-07 3.198269e-06
1192
5 -76.0236150192 4.206413e-12 4.729237e-08 7.890467e-07
1193
6 -76.0236150192 1.989520e-13 1.098160e-08 1.449848e-07
1194
7 -76.0236150192 -5.684342e-14 1.674572e-09 1.871039e-08
1195
8 -76.0236150192 2.842171e-14 2.314802e-10 4.553563e-09
1196
9 -76.0236150192 2.842171e-14 4.489874e-11 8.677671e-10
1236
2 -76.0236150189 3.230014e-09 1.310172e-06 2.147118e-05
1237
3 -76.0236150191 2.724647e-10 3.491547e-07 8.415398e-06
1238
4 -76.0236150192 5.265122e-11 1.397852e-07 3.198269e-06
1239
5 -76.0236150192 4.177991e-12 5.811977e-08 7.890467e-07
1240
6 -76.0236150192 1.563194e-13 1.344260e-08 1.449848e-07
1241
7 -76.0236150192 0.000000e+00 2.010337e-09 1.871039e-08
1242
8 -76.0236150192 4.263256e-14 2.743960e-10 4.553564e-09
1243
9 -76.0236150192 -2.842171e-14 5.547507e-11 8.677669e-10
1198
1245
Correcting phases of orbitals.
1214
1261
7B2 3.945216 12A1 4.128447
1217
SCF total energy = -76.023615019201
1218
kinetic energy = 75.864571739667
1219
nuc. attr. energy = -199.203590240409
1220
elec. rep. energy = 47.315403481541
1221
potential energy = -151.888186758868
1264
* SCF total energy = -76.023615019201
1265
kinetic energy = 75.864571739668
1266
nuc. attr. energy = -199.203590240415
1267
elec. rep. energy = 47.315403481546
1268
potential energy = -151.888186758869
1222
1269
virial theorem = 1.997907975311
1223
1270
wavefunction norm = 1.000000000000
1224
1271
******************************************************************************
1225
tstop called on mac4704.local
1226
Fri Apr 6 12:10:14 2007
1272
tstop called on augustus.chemistry.gatech.edu
1273
Wed Mar 12 18:02:07 2008
1228
user time = 0.02 seconds = 0.00 minutes
1229
system time = 0.02 seconds = 0.00 minutes
1275
user time = 0.01 seconds = 0.00 minutes
1276
system time = 0.00 seconds = 0.00 minutes
1230
1277
total time = 0 seconds = 0.00 minutes
1231
1278
******************************************************************************
1232
tstart called on mac4704.local
1233
Fri Apr 6 12:10:14 2007
1279
tstart called on augustus.chemistry.gatech.edu
1280
Wed Mar 12 18:02:07 2008
1235
1282
--------------------------------------------
1236
1283
CINTS: An integrals program written in C
1268
1315
3 0.000000000000 -0.000002510767 0.000005039131
1270
1317
******************************************************************************
1271
tstop called on mac4704.local
1272
Fri Apr 6 12:10:14 2007
1318
tstop called on augustus.chemistry.gatech.edu
1319
Wed Mar 12 18:02:07 2008
1274
user time = 0.28 seconds = 0.00 minutes
1275
system time = 0.02 seconds = 0.00 minutes
1321
user time = 0.07 seconds = 0.00 minutes
1322
system time = 0.00 seconds = 0.00 minutes
1276
1323
total time = 0 seconds = 0.00 minutes
1278
1325
------------------------------------------------------
1282
1329
Cartesian geometry and possibly gradient in a.u. with masses
1283
1330
8.0 15.99491462 0.0000000000 0.0000000000 -0.1200756364
1284
1.0 1.00782503 0.0000000000 1.4229632006 0.9528437434
1285
1.0 1.00782503 0.0000000000 -1.4229632006 0.9528437434
1331
1.0 1.00782503 0.0000000000 1.4229632006 0.9528437433
1332
1.0 1.00782503 0.0000000000 -1.4229632006 0.9528437433
1286
1333
0.0000000000 0.0000000000 -0.0000100783
1287
1334
0.0000000000 0.0000025108 0.0000050391
1288
1335
0.0000000000 -0.0000025108 0.0000050391
1289
1337
Searching for geometrical constraints...none found.
1291
1339
Simple Internal Coordinates and Values
1332
1380
******** OPTKING execution completed ********
1334
1382
******************************************************************************
1335
tstart called on mac4704.local
1336
Fri Apr 6 12:10:14 2007
1383
tstart called on augustus.chemistry.gatech.edu
1384
Wed Mar 12 18:02:08 2008
1338
1386
--------------------------------------------
1339
1387
CINTS: An integrals program written in C
1362
1410
Wrote 13617 two-electron integrals to IWL file 33
1364
1412
******************************************************************************
1365
tstop called on mac4704.local
1366
Fri Apr 6 12:10:14 2007
1413
tstop called on augustus.chemistry.gatech.edu
1414
Wed Mar 12 18:02:08 2008
1368
user time = 0.05 seconds = 0.00 minutes
1369
system time = 0.02 seconds = 0.00 minutes
1416
user time = 0.02 seconds = 0.00 minutes
1417
system time = 0.00 seconds = 0.00 minutes
1370
1418
total time = 0 seconds = 0.00 minutes
1371
1419
******************************************************************************
1372
tstart called on mac4704.local
1373
Fri Apr 6 12:10:14 2007
1420
tstart called on augustus.chemistry.gatech.edu
1421
Wed Mar 12 18:02:08 2008
1376
1424
------------------------------------------
1401
1449
energy from old vector: -76.02361502
1403
1451
level shift = 0.100000
1453
level shifting will stop after 10 cycles
1404
1454
diis scale factor = 1.000000
1405
1455
iterations before extrapolation = 0
1406
1456
6 error matrices will be kept
1408
1458
keeping integrals in 114320 bytes of core
1410
The lowest eigenvalue of the overlap matrix was 2.228303e-02
1460
The lowest eigenvalue of the overlap matrix was 2.143212e-02
1413
1463
Reading Occupations from checkpoint file.
1422
1472
iter total energy delta E delta P diiser
1423
1473
1 -76.0236150193 8.535307e+01 0.000000e+00 0.000000e+00
1424
2 -76.0236150193 4.705214e-11 1.247085e-07 2.598412e-06
1425
3 -76.0236150193 4.064304e-12 3.709375e-08 1.017697e-06
1426
4 -76.0236150193 7.958079e-13 1.386827e-08 3.890720e-07
1427
5 -76.0236150193 4.263256e-14 5.732940e-09 9.554975e-08
1428
6 -76.0236150193 1.421085e-14 1.331133e-09 1.767255e-08
1429
7 -76.0236150193 1.421085e-14 2.103375e-10 2.303707e-09
1430
8 -76.0236150193 1.421085e-14 2.805989e-11 5.539081e-10
1474
2 -76.0236150193 4.706635e-11 1.579464e-07 2.598412e-06
1475
3 -76.0236150193 4.007461e-12 4.213317e-08 1.017697e-06
1476
4 -76.0236150193 7.815970e-13 1.707733e-08 3.890719e-07
1477
5 -76.0236150193 4.263256e-14 7.046610e-09 9.554975e-08
1478
6 -76.0236150193 2.842171e-14 1.629359e-09 1.767255e-08
1479
7 -76.0236150193 0.000000e+00 2.525877e-10 2.303707e-09
1480
8 -76.0236150193 0.000000e+00 3.325681e-11 5.539072e-10
1432
1482
Correcting phases of orbitals.
1448
1498
7B2 3.945219 12A1 4.128460
1451
SCF total energy = -76.023615019311
1501
* SCF total energy = -76.023615019311
1452
1502
kinetic energy = 75.864589267610
1453
nuc. attr. energy = -199.203693546000
1503
nuc. attr. energy = -199.203693546001
1454
1504
elec. rep. energy = 47.315489259079
1455
1505
potential energy = -151.888204286921
1456
1506
virial theorem = 1.997908205869
1457
1507
wavefunction norm = 1.000000000000
1458
1508
******************************************************************************
1459
tstop called on mac4704.local
1460
Fri Apr 6 12:10:14 2007
1509
tstop called on augustus.chemistry.gatech.edu
1510
Wed Mar 12 18:02:08 2008
1462
user time = 0.02 seconds = 0.00 minutes
1463
system time = 0.02 seconds = 0.00 minutes
1512
user time = 0.01 seconds = 0.00 minutes
1513
system time = 0.00 seconds = 0.00 minutes
1464
1514
total time = 0 seconds = 0.00 minutes
1465
1515
******************************************************************************
1466
tstart called on mac4704.local
1467
Fri Apr 6 12:10:14 2007
1516
tstart called on augustus.chemistry.gatech.edu
1517
Wed Mar 12 18:02:08 2008
1469
1519
--------------------------------------------
1470
1520
CINTS: An integrals program written in C
1502
1552
3 0.000000000000 -0.000000000369 0.000000000132
1504
1554
******************************************************************************
1505
tstop called on mac4704.local
1506
Fri Apr 6 12:10:14 2007
1555
tstop called on augustus.chemistry.gatech.edu
1556
Wed Mar 12 18:02:08 2008
1508
user time = 0.28 seconds = 0.00 minutes
1509
system time = 0.02 seconds = 0.00 minutes
1558
user time = 0.07 seconds = 0.00 minutes
1559
system time = 0.00 seconds = 0.00 minutes
1510
1560
total time = 0 seconds = 0.00 minutes
1512
1562
------------------------------------------------------
1520
1570
0.0000000000 0.0000000000 -0.0000000003
1521
1571
0.0000000000 0.0000000004 0.0000000001
1522
1572
0.0000000000 -0.0000000004 0.0000000001
1523
1574
Searching for geometrical constraints...none found.
1525
1576
Simple Internal Coordinates and Values
1562
1613
( H 1 0.94306 2 105.96877)
1568
1617
******** OPTKING execution completed ********
1620
--------------------------
1621
PSI3 Computation Completed
1622
--------------------------
1624
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:02:08 2008
1626
Total PSI3 wall time 5 seconds = 0.08 minutes
1627
******************************************************************************
b'\\ No newline at end of file'