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1
******************************************************************************
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tstart called on lynx.chem.vt.edu
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Tue Mar 8 08:58:52 2005
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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:01 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 UHF CC2 energy computation.
15
The following programs will be executed:
25
******************************************************************************
26
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:01 2008
10
33
LABEL = CC2 H2O+ Test
98
121
-Unique atoms in the canonical coordinate system (a.u.):
100
123
------------ ----------------- ----------------- -----------------
101
OXYGEN 0.000000000000 0.000000000000 0.117499201605
102
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
124
OXYGEN 0.000000000000 0.000000000000 0.117499201619
125
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
105
128
-Geometry in the canonical coordinate system (a.u.):
107
130
------------ ----------------- ----------------- -----------------
108
OXYGEN 0.000000000000 0.000000000000 0.117499201605
109
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798395
110
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
131
OXYGEN 0.000000000000 0.000000000000 0.117499201619
132
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
133
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
113
136
-Geometry in the canonical coordinate system (Angstrom):
115
138
------------ ----------------- ----------------- -----------------
116
OXYGEN 0.000000000000 0.000000000000 0.062177904265
117
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231105
118
HYDROGEN 0.000000000000 0.801842705851 -0.493404231105
139
OXYGEN 0.000000000000 0.000000000000 0.062177904272
140
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231098
141
HYDROGEN 0.000000000000 0.801842705851 -0.493404231098
121
144
-Geometry in the reference coordinate system (a.u.):
123
146
------------ ----------------- ----------------- -----------------
124
OXYGEN 0.000000000000 0.000000000000 0.117499201605
125
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798395
126
HYDROGEN 0.000000000000 1.515263000000 -0.932398798395
147
OXYGEN 0.000000000000 0.000000000000 0.117499201619
148
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
149
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
129
152
--------------------------------------------------------------------------
245
270
iter total energy delta E delta P diiser
246
271
1 -70.6855432533 7.969490e+01 0.000000e+00 0.000000e+00
247
2 -73.5391931502 2.853650e+00 1.352219e-01 8.172962e-01
248
3 -75.5998924677 2.060699e+00 2.881181e-02 7.245944e-01
249
4 -75.6320036788 3.211121e-02 4.673192e-03 9.830106e-02
250
5 -75.6339063092 1.902630e-03 1.001759e-03 1.868169e-02
251
6 -75.6340507346 1.444254e-04 2.761482e-04 4.102917e-03
252
7 -75.6340607058 9.971154e-06 8.382803e-05 1.188551e-03
253
8 -75.6340621026 1.396837e-06 2.768964e-05 5.438843e-04
254
9 -75.6340624115 3.089279e-07 1.753040e-05 1.935265e-04
255
10 -75.6340624206 9.081305e-09 3.297448e-06 5.298352e-05
256
11 -75.6340624208 1.853522e-10 4.613137e-07 5.952168e-06
257
12 -75.6340624208 1.102762e-11 8.627494e-08 1.267520e-06
258
13 -75.6340624208 1.108447e-12 3.246977e-08 3.877439e-07
259
14 -75.6340624208 8.526513e-14 5.408793e-09 9.139777e-08
260
15 -75.6340624208 5.684342e-14 1.486974e-09 2.882504e-08
261
16 -75.6340624208 -2.842171e-14 5.557952e-10 1.195639e-08
262
17 -75.6340624208 -4.263256e-14 3.339849e-10 4.555354e-09
263
18 -75.6340624208 2.842171e-14 1.723129e-10 2.234106e-09
264
19 -75.6340624208 -1.421085e-14 3.289164e-11 3.934111e-10
272
2 -73.5391931502 2.853650e+00 1.375701e-01 8.172962e-01
273
3 -75.5998924677 2.060699e+00 3.332260e-02 7.245944e-01
274
4 -75.6320036788 3.211121e-02 5.469306e-03 9.830106e-02
275
5 -75.6339063092 1.902630e-03 1.212661e-03 1.868169e-02
276
6 -75.6340507346 1.444254e-04 3.341635e-04 4.102917e-03
277
7 -75.6340607058 9.971154e-06 1.020090e-04 1.188551e-03
278
8 -75.6340621026 1.396837e-06 3.662096e-05 5.438843e-04
279
9 -75.6340624115 3.089278e-07 2.290712e-05 1.935265e-04
280
10 -75.6340624206 9.081347e-09 4.133773e-06 5.298352e-05
281
11 -75.6340624208 1.853664e-10 5.053404e-07 5.952168e-06
282
12 -75.6340624208 1.098499e-11 9.949145e-08 1.267520e-06
283
13 -75.6340624208 1.151079e-12 3.633581e-08 3.877439e-07
284
14 -75.6340624208 1.136868e-13 6.286456e-09 9.139777e-08
285
15 -75.6340624208 -8.526513e-14 1.677814e-09 2.882504e-08
286
16 -75.6340624208 0.000000e+00 7.105889e-10 1.195639e-08
287
17 -75.6340624208 2.842171e-14 4.396289e-10 4.555352e-09
288
18 -75.6340624208 -2.842171e-14 2.242878e-10 2.234108e-09
289
19 -75.6340624208 2.842171e-14 3.806469e-11 3.934103e-10
266
291
Orbital energies (a.u.):
301
326
wavefunction norm = 1.000000000000
302
327
<S^2> = 0.756409684071
303
328
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:01 2008
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user time = 0.01 seconds = 0.00 minutes
308
333
system time = 0.00 seconds = 0.00 minutes
309
334
total time = 0 seconds = 0.00 minutes
310
335
******************************************************************************
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Tue Mar 8 08:58:53 2005
336
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:01 2008
315
340
**************************************************
316
* TRANSQT: Program to transform integrals from *
341
* TRANSQT2: Program to transform integrals from *
317
342
* the SO basis to the MO basis. *
319
344
* Daniel, David, & Justin *
321
345
**************************************************
324
349
-----------------
326
Reference orbitals = UHF
330
Delete Restricted Docc = No
332
Memory (Mbytes) = 256.0
345
Frozen Core OEI file = 35
347
Delete TEI source file = Yes
348
Add TPDM Ref Part = No
349
Do Bare OEI tranform = Yes
350
Do FZC OEI tranform = Yes
355
Print Sorted TE Ints = No
356
Print Sorted OE Ints = No
358
Check C Orthonormality = No
361
Semicanonical orbitals = No
364
Chkpt File Parameters:
370
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
371
----- ----- ----- ------ ------ ------ ------ ------
377
Nuclear Repulsion Energy = 9.0093542297
378
Total SCF Energy = -75.6340624208
380
Reading one-electron integrals...done.
382
Pre-sorting two-electron integrals...
385
Frozen core energy = 0.000000000000000
387
Beginning AA/AB two-electron transform...
388
Sorting AA/AB half-transformed integrals...
389
Finished AA/AB half-transformation...
391
AA Transformation finished.
392
Two-electron AA integrals written to file81.
394
AB Transformation finished.
395
Two-electron AB integrals written to file83.
397
Beginning BB two-electron transform...
398
Sorting BB half-transformed integrals...
399
Finished BB half-transformation...
401
BB Transformation finished.
402
Two-electron BB integrals written to file82.
404
Transforming one-electron integrals...
405
One-electron A integrals written to file 35.
406
One-electron B integrals written to file 35.
407
Alpha frozen-core operator written to file 35.
408
Beta frozen-core operator written to file 35.
409
******************************************************************************
410
tstop called on lynx.chem.vt.edu
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Tue Mar 8 08:58:55 2005
413
user time = 0.23 seconds = 0.00 minutes
414
system time = 1.39 seconds = 0.02 minutes
415
total time = 2 seconds = 0.03 minutes
416
******************************************************************************
417
tstart called on lynx.chem.vt.edu
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Tue Mar 8 08:58:55 2005
356
Delete TEI File = Yes
357
Memory (Mbytes) = 256.0
365
Number of active MOs = 24
367
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
368
----- ----- ------ ------ ------ ------ ------
374
Nuclear Rep. energy (chkpt) = 9.00935422966266
375
SCF energy (chkpt) = -75.63406242079735
377
Presorting SO-basis two-electron integrals.
378
Sorting File: SO Ints (pq,rs) nbuckets = 1
379
Frozen-core energy = 0.000000000000000
380
Starting AA/AB first half-transformation.
381
Sorting AA/AB half-transformed integrals.
382
Starting AA second half-transformation.
383
Starting AB second half-transformation.
384
Starting BB first half-transformation.
385
Sorting BB half-transformed integrals.
386
Starting BB second half-transformation.
387
Two-electron integral transformation complete.
388
******************************************************************************
389
tstop called on augustus.chemistry.gatech.edu
390
Wed Mar 12 18:34:02 2008
392
user time = 0.03 seconds = 0.00 minutes
393
system time = 0.02 seconds = 0.00 minutes
394
total time = 1 seconds = 0.02 minutes
395
******************************************************************************
396
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:02 2008
421
400
**************************
454
Nuclear Rep. energy (chkpt) = 9.00935422966267
455
SCF energy (chkpt) = -75.63406242079732
457
Size of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
458
No. of <Vv|Vv> allowed in memory: 2378
459
Size of <Ia|Bc> integrals: 0.004 (MW) / 0.032 (MB)
460
No. of <Ov|Vv> allowed in memory: 8113
461
Size of TIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
462
A cachelevel of 4 is suggested.
464
One-electron energy = -117.80154638130092
433
Nuclear Rep. energy (chkpt) = 9.00935422966266
434
SCF energy (chkpt) = -75.63406242079735
436
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
437
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
438
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
439
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
440
Total: 0.008 (MW) / 0.061 (MB)
442
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.020 (MB)
443
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.013 (MB)
444
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.015 (MB)
445
Size of irrep 3 of <ab|cd> integrals: 0.003 (MW) / 0.025 (MB)
446
Total: 0.009 (MW) / 0.073 (MB)
448
Size of irrep 0 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
449
Size of irrep 1 of <Ab|Cd> integrals: 0.005 (MW) / 0.044 (MB)
450
Size of irrep 2 of <Ab|Cd> integrals: 0.006 (MW) / 0.051 (MB)
451
Size of irrep 3 of <Ab|Cd> integrals: 0.012 (MW) / 0.097 (MB)
452
Total: 0.037 (MW) / 0.299 (MB)
454
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
455
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
456
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
457
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
458
Total: 0.009 (MW) / 0.073 (MB)
460
Size of irrep 0 of <ia|bc> integrals: 0.004 (MW) / 0.029 (MB)
461
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.006 (MB)
462
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.010 (MB)
463
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.023 (MB)
464
Total: 0.009 (MW) / 0.068 (MB)
466
Size of irrep 0 of <Ia|Bc> integrals: 0.004 (MW) / 0.032 (MB)
467
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.009 (MB)
468
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.014 (MB)
469
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
470
Total: 0.010 (MW) / 0.080 (MB)
472
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.028 (MB)
473
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
474
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.007 (MB)
475
Size of irrep 3 of <iA|bC> integrals: 0.003 (MW) / 0.023 (MB)
476
Total: 0.008 (MW) / 0.063 (MB)
478
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
479
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
480
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.002 (MB)
481
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
482
Total: 0.002 (MW) / 0.017 (MB)
485
Sorting File: A <IJ|KL> nbuckets = 1
486
Sorting File: B <AB|CD> nbuckets = 1
487
Sorting File: C <IA|JB> nbuckets = 1
488
Sorting File: D <IJ|AB> nbuckets = 1
489
Sorting File: E <AI|JK> nbuckets = 1
490
Sorting File: F <IA|BC> nbuckets = 1
491
Sorting File: F <AI|BC> nbuckets = 1
492
Sorting File: A <ij|kl> nbuckets = 1
493
Sorting File: B <ab|cd> nbuckets = 1
494
Sorting File: C <ia|jb> nbuckets = 1
495
Sorting File: D <ij|ab> nbuckets = 1
496
Sorting File: E <ai|jk> nbuckets = 1
497
Sorting File: F <ia|bc> nbuckets = 1
498
Sorting File: F <ai|bc> nbuckets = 1
499
Sorting File: A <Ij|Kl> nbuckets = 1
500
Sorting File: B <Ab|Cd> nbuckets = 1
501
Sorting File: C <Ia|Jb> nbuckets = 1
502
Sorting File: C <Ai|Bj> nbuckets = 1
503
Sorting File: D <Ij|Ab> nbuckets = 1
504
Sorting File: E <Ai|Jk> nbuckets = 1
505
Sorting File: E <Ij|Ka> nbuckets = 1
506
Sorting File: F <Ia|Bc> nbuckets = 1
507
Sorting File: F <aI|bC> nbuckets = 1
508
Sorting File: F <Ab|Ci> nbuckets = 1
509
Sorting File: F <Ai|Bc> nbuckets = 1
510
One-electron energy = -117.80154638130098
465
511
Two-electron (AA) energy = 7.85329580951590
466
Two-electron (BB) energy = 4.64043020362862
467
Two-electron (AB) energy = 20.66440371769639
468
Two-electron energy = 33.15812973084091
512
Two-electron (BB) energy = 4.64043020362864
513
Two-electron (AB) energy = 20.66440371769641
514
Two-electron energy = 33.15812973084095
469
515
Frozen-core energy (transqt) = 0.00000000000000
470
Reference energy = -75.63406242079735
516
Reference energy = -75.63406242079736
471
517
******************************************************************************
472
tstop called on lynx.chem.vt.edu
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Tue Mar 8 08:58:55 2005
518
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:03 2008
475
521
user time = 0.06 seconds = 0.00 minutes
476
system time = 0.07 seconds = 0.00 minutes
477
total time = 0 seconds = 0.00 minutes
522
system time = 0.04 seconds = 0.00 minutes
523
total time = 1 seconds = 0.02 minutes
478
524
******************************************************************************
479
tstart called on lynx.chem.vt.edu
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Tue Mar 8 08:58:55 2005
525
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:34:03 2008
482
528
**************************
532
580
4 13 -0.0084681145
533
581
3 10 0.0080629533
534
582
1 0 -0.0046170748
538
586
2 2 -0.0038566487
542
590
Largest Tia Amplitudes:
544
592
3 18 0.0056707345
547
595
3 14 -0.0036057672
549
597
3 16 0.0031314121
550
598
2 4 -0.0026165935
552
600
2 5 -0.0021020019
554
602
Largest TIJAB Amplitudes:
555
603
3 2 10 2 0.0232051175
556
604
4 3 13 10 0.0192601214
557
605
4 2 13 2 -0.0186862021
558
4 3 15 10 -0.0178445241
559
4 2 14 2 -0.0144661574
560
4 2 15 2 0.0130542368
606
4 3 15 10 0.0178445241
607
4 2 14 2 0.0144661574
608
4 2 15 2 -0.0130542368
561
609
3 2 10 1 -0.0111933470
562
4 3 14 10 0.0110676040
563
4 3 8 1 -0.0110013457
610
4 3 14 10 -0.0110676040
564
612
3 1 10 0 0.0106184619
566
614
Largest Tijab Amplitudes:
567
3 2 14 2 -0.0193532930
568
3 2 15 2 -0.0152645950
569
3 2 16 2 -0.0131425485
615
3 2 14 2 0.0193532930
616
3 2 15 2 0.0152645950
617
3 2 16 2 0.0131425485
570
618
3 2 16 1 0.0094551655
571
2 1 2 0 -0.0092491490
572
3 2 18 2 -0.0088073617
573
3 2 15 3 -0.0087556255
620
3 2 18 2 0.0088073617
621
3 2 15 3 0.0087556255
574
622
3 1 14 0 -0.0086285843
575
2 1 13 10 -0.0084862570
576
3 1 10 8 -0.0084782226
623
2 1 13 10 0.0084862570
624
3 1 10 8 0.0084782226
578
626
Largest TIjAb Amplitudes:
579
2 2 2 2 -0.0327121996
580
3 2 10 2 0.0279215715
628
3 2 10 2 -0.0279215715
581
629
4 3 13 14 -0.0253331285
582
4 3 14 15 -0.0246193132
630
4 3 14 15 0.0246193132
583
631
3 3 10 14 0.0217738593
584
632
3 3 10 16 0.0207614168
586
4 3 15 16 0.0200699119
587
4 2 13 2 -0.0195384492
633
4 3 1 1 -0.0206642137
634
4 3 15 16 -0.0200699119
635
4 2 13 2 0.0195384492
588
636
2 3 2 14 -0.0192232890
590
SCF energy (chkpt) = -75.634062420797321
591
Reference energy (file100) = -75.634062420797349
592
MP2 correlation energy = -0.153680329892008
593
Total MP2 energy = -75.787742750689361
638
SCF energy (chkpt) = -75.634062420797349
639
Reference energy (file100) = -75.634062420797363
640
MP2 correlation energy = -0.153680329892009
641
* MP2 total energy = -75.787742750689375
594
642
CC2 correlation energy = -0.154389962821848
595
Total CC2 energy = -75.788452383619202
643
* CC2 total energy = -75.788452383619216
597
645
******************************************************************************
598
tstop called on lynx.chem.vt.edu
599
Tue Mar 8 08:58:57 2005
601
user time = 0.72 seconds = 0.01 minutes
602
system time = 0.70 seconds = 0.01 minutes
603
total time = 2 seconds = 0.03 minutes
646
tstop called on augustus.chemistry.gatech.edu
647
Wed Mar 12 18:34:03 2008
649
user time = 0.21 seconds = 0.00 minutes
650
system time = 0.16 seconds = 0.00 minutes
651
total time = 0 seconds = 0.00 minutes
653
--------------------------
654
PSI3 Computation Completed
655
--------------------------
657
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:34:03 2008
659
Total PSI3 wall time 2 seconds = 0.03 minutes
660
******************************************************************************
b'\\ No newline at end of file'