1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:15 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a ROHF CCSD_T energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
cctriples
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:15 2008
--------------
INPUT
--------------
LABEL = ROHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 1.195736583480
NITROGEN 0.000000000000 0.000000000000 -1.024692078304
-Rotational constants (cm-1) :
A = ********** B = 1.88947 C = 1.88947
It is a linear molecule.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 1.195736583589
NITROGEN 0.000000000000 0.000000000000 -1.024692078195
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 2
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 6665.00000000 0.00069200)
( 1000.00000000 0.00532900)
( 228.00000000 0.02707700)
( 64.71000000 0.10171800)
( 21.06000000 0.27474000)
( 7.49500000 0.44856400)
( 2.79700000 0.28507400)
( 0.52150000 0.01520400)
( 0.15960000 -0.00319100) )
(S ( 6665.00000000 -0.00014600)
( 1000.00000000 -0.00115400)
( 228.00000000 -0.00572500)
( 64.71000000 -0.02331200)
( 21.06000000 -0.06395500)
( 7.49500000 -0.14998100)
( 2.79700000 -0.12726200)
( 0.52150000 0.54452900)
( 0.15960000 0.58049600) )
(S ( 0.15960000 1.00000000) )
(P ( 9.43900000 0.03810900)
( 2.00200000 0.20948000)
( 0.54560000 0.50855700)
( 0.15170000 0.46884200) )
(P ( 0.15170000 1.00000000) )
(D ( 0.55000000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 9046.00000000 0.00070000)
( 1357.00000000 0.00538900)
( 309.30000000 0.02740600)
( 87.73000000 0.10320700)
( 28.56000000 0.27872300)
( 10.21000000 0.44854000)
( 3.83800000 0.27823800)
( 0.74660000 0.01544000)
( 0.22480000 -0.00286400) )
(S ( 9046.00000000 -0.00015300)
( 1357.00000000 -0.00120800)
( 309.30000000 -0.00599200)
( 87.73000000 -0.02454400)
( 28.56000000 -0.06745900)
( 10.21000000 -0.15807800)
( 3.83800000 -0.12183100)
( 0.74660000 0.54900300)
( 0.22480000 0.57881500) )
(S ( 0.22480000 1.00000000) )
(P ( 13.55000000 0.03991900)
( 2.91700000 0.21716900)
( 0.79730000 0.51031900)
( 0.21850000 0.46221400) )
(P ( 0.21850000 1.00000000) )
(D ( 0.81700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 50
Number of AO = 30
Number of SO = 28
Irrep Number of SO
----- ------------
1 14
2 2
3 6
4 6
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 1.195736583589
NITROGEN 0.000000000000 0.000000000000 -1.024692078195
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 1.195736583589
NITROGEN 0.000000000000 0.000000000000 -1.024692078195
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 0.632756595832
NITROGEN 0.000000000000 0.000000000000 -0.542243735011
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 1.195736583589
NITROGEN 0.000000000000 0.000000000000 -1.024692078195
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 18.915266553196
-The Interatomic Distances in angstroms:
1 2
1 0.0000000
2 1.1750003 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:15 2008
user time = 0.03 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:15 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = ROHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
Number of atoms = 2
Number of atomic orbitals = 30
Number of symmetry orbitals = 28
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 19125 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:16 2008
user time = 0.23 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:16 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
Cannot check consistency of the multiplicity
and number of electrons, double check
your occupations
label = ROHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
wfn = CCSD_T
reference = ROHF
multiplicity = 2
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 18.9152665531957
first run, so defaulting to core-hamiltonian guess
level shift = 1.000000
level shifting will stop after 10 cycles
diis scale factor = 1.020000
iterations before extrapolation = 0
4 error matrices will be kept
keeping integrals in 271920 bytes of core
The lowest eigenvalue of the overlap matrix was 8.124729e-03
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 4 0 1 1
SOCC: 1 0 0 0
open-shell energy coeffs
open shell pair alpha beta
1 1 0.000000 -1.000000
reading integrals in the IWL format from files 33,35,36,37
3345 integrals written to file92 in 1 buffers
5296 integrals written to file93 in 1 buffers
wrote 0 integrals to file92
iter total energy delta E delta P diiser
1 -83.1984140563 1.021137e+02 0.000000e+00 0.000000e+00
2 -88.3428976603 5.144484e+00 1.829207e-01 7.859847e-01
3 -90.1784712056 1.835574e+00 3.126354e-02 6.570932e-01
4 -91.4107173945 1.232246e+00 1.264363e-02 4.989589e-01
5 -92.0100834750 5.993661e-01 7.278570e-03 3.855894e-01
6 -92.1393474639 1.292640e-01 3.505917e-03 1.818352e-01
7 -92.1725160995 3.316864e-02 2.794359e-03 7.192025e-02
8 -92.1867098075 1.419371e-02 2.347208e-03 3.235924e-02
9 -92.1921564545 5.446647e-03 1.477730e-03 1.621937e-02
10 -92.1940868037 1.930349e-03 7.823445e-04 1.107725e-02
11 -92.1948902639 8.034602e-04 4.847801e-04 6.942955e-03
12 -92.1952701499 3.798860e-04 3.231361e-04 5.181045e-03
13 -92.1954555187 1.853688e-04 2.414006e-04 3.774137e-03
14 -92.1955263566 7.083787e-05 1.647805e-04 2.793976e-03
15 -92.1955483020 2.194538e-05 1.189909e-04 1.947982e-03
16 -92.1955522751 3.973113e-06 7.347958e-05 1.412962e-03
17 -92.1955539808 1.705714e-06 4.623193e-05 9.003852e-04
18 -92.1955559298 1.949028e-06 3.883809e-05 4.827003e-04
19 -92.1955564569 5.270421e-07 1.986733e-05 1.659431e-04
20 -92.1955565467 8.978871e-08 7.407569e-06 6.639124e-05
21 -92.1955565615 1.481077e-08 2.652126e-06 2.381327e-05
22 -92.1955565642 2.742297e-09 1.006854e-06 1.547412e-05
23 -92.1955565649 6.987193e-10 5.505674e-07 1.051198e-05
24 -92.1955565651 2.115144e-10 2.974664e-07 5.826569e-06
25 -92.1955565652 8.904522e-11 1.863759e-07 3.405991e-06
26 -92.1955565653 3.248601e-11 1.170856e-07 2.050356e-06
27 -92.1955565653 9.293899e-12 7.353849e-08 1.306338e-06
28 -92.1955565653 1.961098e-12 4.487427e-08 8.559590e-07
29 -92.1955565653 9.663381e-13 2.778580e-08 5.443656e-07
30 -92.1955565653 1.506351e-12 2.506717e-08 3.259306e-07
31 -92.1955565653 6.963319e-13 1.950863e-08 2.105741e-07
32 -92.1955565653 2.700062e-13 7.855163e-09 8.613818e-08
33 -92.1955565653 4.263256e-14 3.473881e-09 4.524323e-08
34 -92.1955565653 -4.263256e-14 2.016570e-09 3.354559e-08
35 -92.1955565653 1.136868e-13 1.303867e-09 2.176770e-08
36 -92.1955565653 -9.947598e-14 8.574638e-10 1.314061e-08
37 -92.1955565653 -5.684342e-14 4.909407e-10 8.491499e-09
38 -92.1955565653 7.105427e-14 2.885130e-10 5.308321e-09
39 -92.1955565653 1.421085e-14 1.959574e-10 3.149157e-09
40 -92.1955565653 -4.263256e-14 1.179671e-10 1.581383e-09
41 -92.1955565653 1.136868e-13 7.544524e-11 9.376572e-10
ci_typ is CCSD_T so mo vector will be rotated
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -15.636443 2A1 -11.359535 3A1 -1.246019
4A1 -0.626091 1B1 -0.507352 1B2 -0.507352
Singly occupied orbitals
5A1 -0.337390
Unoccupied orbitals
2B1 0.177180 2B2 0.177180 6A1 0.384745
3B1 0.655939 3B2 0.655939 7A1 0.699522
8A1 0.869525 4B2 1.036480 4B1 1.036480
9A1 1.044978 1A2 1.314443 10A1 1.314443
5B2 1.503399 5B1 1.503399 11A1 1.564388
2A2 2.160944 12A1 2.160944 13A1 2.254479
6B1 2.677031 6B2 2.677031 14A1 3.095851
* SCF total energy = -92.195556565278
kinetic energy = 91.922586132589
nuc. attr. energy = -253.718611417862
elec. rep. energy = 69.600468719995
potential energy = -184.118142697867
virial theorem = 1.997039223550
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:16 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:16 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CCSD_T
Backtransform = No
Print Level = 1
Print TEIs = No
Reference wfn = ROHF (using UHF for semicanonical orbitals)
Derivative = None
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 28
Number of MOs = 28
Number of active MOs = 26
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 14 2 2 1 9 0
A2 2 0 0 0 2 0
B1 6 0 1 0 5 0
B2 6 0 1 0 5 0
Nuclear Rep. energy (chkpt) = 18.91526655319571
SCF energy (chkpt) = -92.19555656527776
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -86.999594722926815
Starting AA/AB first half-transformation.
Sorting AA/AB half-transformed integrals.
Starting AA second half-transformation.
Starting AB second half-transformation.
Starting BB first half-transformation.
Sorting BB half-transformed integrals.
Starting BB second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:16 2008
user time = 0.05 seconds = 0.00 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:16 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
Derivative = None
Memory (Mbytes) = 256.0
AO Basis = NONE
Make (ab|cd) = True
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 28
Number of active MOs = 26
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 14 2 2 1 9 0
A2 2 0 0 0 2 0
B1 6 0 1 0 5 0
B2 6 0 1 0 5 0
Nuclear Rep. energy (chkpt) = 18.91526655319571
SCF energy (chkpt) = -92.19555656527776
Size of irrep 0 of <AB|CD> integrals: 0.003 (MW) / 0.026 (MB)
Size of irrep 1 of <AB|CD> integrals: 0.002 (MW) / 0.015 (MB)
Size of irrep 2 of <AB|CD> integrals: 0.003 (MW) / 0.024 (MB)
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.024 (MB)
Total: 0.011 (MW) / 0.089 (MB)
Size of irrep 0 of <ab|cd> integrals: 0.004 (MW) / 0.035 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.016 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.004 (MW) / 0.029 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.029 (MB)
Total: 0.014 (MW) / 0.109 (MB)
Size of irrep 0 of <Ab|Cd> integrals: 0.021 (MW) / 0.166 (MB)
Size of irrep 1 of <Ab|Cd> integrals: 0.008 (MW) / 0.062 (MB)
Size of irrep 2 of <Ab|Cd> integrals: 0.013 (MW) / 0.106 (MB)
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.106 (MB)
Total: 0.055 (MW) / 0.439 (MB)
Size of irrep 0 of <IA|BC> integrals: 0.005 (MW) / 0.040 (MB)
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 2 of <IA|BC> integrals: 0.003 (MW) / 0.023 (MB)
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.023 (MB)
Total: 0.012 (MW) / 0.097 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.010 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
Total: 0.011 (MW) / 0.089 (MB)
Size of irrep 0 of <Ia|Bc> integrals: 0.006 (MW) / 0.046 (MB)
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 2 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
Total: 0.013 (MW) / 0.107 (MB)
Size of irrep 0 of <iA|bC> integrals: 0.004 (MW) / 0.032 (MB)
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.010 (MB)
Size of irrep 2 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
Total: 0.010 (MW) / 0.081 (MB)
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
Total: 0.002 (MW) / 0.020 (MB)
Sorting File: A <IJ|KL> nbuckets = 1
Sorting File: B <AB|CD> nbuckets = 1
Sorting File: C <IA|JB> nbuckets = 1
Sorting File: D <IJ|AB> nbuckets = 1
Sorting File: E <AI|JK> nbuckets = 1
Sorting File: F <IA|BC> nbuckets = 1
Sorting File: F <AI|BC> nbuckets = 1
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: B <ab|cd> nbuckets = 1
Sorting File: C <ia|jb> nbuckets = 1
Sorting File: D <ij|ab> nbuckets = 1
Sorting File: E <ai|jk> nbuckets = 1
Sorting File: F <ia|bc> nbuckets = 1
Sorting File: F <ai|bc> nbuckets = 1
Sorting File: A <Ij|Kl> nbuckets = 1
Sorting File: B <Ab|Cd> nbuckets = 1
Sorting File: C <Ia|Jb> nbuckets = 1
Sorting File: C <Ai|Bj> nbuckets = 1
Sorting File: D <Ij|Ab> nbuckets = 1
Sorting File: E <Ai|Jk> nbuckets = 1
Sorting File: E <Ij|Ka> nbuckets = 1
Sorting File: F <Ia|Bc> nbuckets = 1
Sorting File: F <aI|bC> nbuckets = 1
Sorting File: F <Ab|Ci> nbuckets = 1
Sorting File: F <Ai|Bc> nbuckets = 1
One-electron energy = -41.78880984532644
Two-electron (AA) energy = 4.35461685797928
Two-electron (BB) energy = 2.81989962406450
Two-electron (AB) energy = 10.50306496773610
Two-electron energy = 17.67758144977988
Frozen-core energy (transqt) = -86.99959472292682
Reference energy = -92.19555656527767
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:17 2008
user time = 0.06 seconds = 0.00 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:17 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 18.915266553195707
SCF energy (chkpt) = -92.195556565277755
Reference energy (file100) = -92.195556565277670
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
Memory (Mbytes) = 256.0
Maxiter = 100
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LRU
Print Level = 0
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.270523857240777 0.000e+00 0.016138 0.000000 0.000000
1 -0.260345109149260 1.105e-01 0.037370 0.000000 0.000000
2 -0.274167162624289 4.183e-02 0.041835 0.000000 0.000000
3 -0.279330594689813 3.485e-02 0.055478 0.000000 0.000000
4 -0.280315497603593 1.804e-02 0.065366 0.000000 0.000000
5 -0.281172876518982 1.209e-02 0.074206 0.000000 0.000000
6 -0.281209125288515 5.842e-03 0.078779 0.000000 0.000000
7 -0.281318403142009 2.096e-03 0.079858 0.000000 0.000000
8 -0.281361253643873 1.023e-03 0.080675 0.000000 0.000000
9 -0.281336236582868 3.999e-04 0.080684 0.000000 0.000000
10 -0.281345781649970 2.046e-04 0.080747 0.000000 0.000000
11 -0.281343518747174 1.098e-04 0.080823 0.000000 0.000000
12 -0.281344898833550 5.568e-05 0.080813 0.000000 0.000000
13 -0.281343291791498 1.502e-05 0.080820 0.000000 0.000000
14 -0.281342689715981 3.855e-06 0.080822 0.000000 0.000000
15 -0.281342809631753 1.396e-06 0.080823 0.000000 0.000000
16 -0.281342897467036 6.305e-07 0.080823 0.000000 0.000000
17 -0.281342906059921 1.107e-07 0.080823 0.000000 0.000000
18 -0.281342908547054 4.361e-08 0.080823 0.000000 0.000000
Iterations converged.
Largest TIA Amplitudes:
3 11 -0.0354242685
4 16 -0.0354242685
3 12 0.0248643664
4 17 0.0248643664
3 14 -0.0239794009
4 19 -0.0239794009
2 1 0.0179455824
2 3 -0.0164464252
2 0 -0.0113065977
3 13 0.0097008780
Largest Tia Amplitudes:
1 0 0.2193045188
2 12 0.0352551038
3 17 0.0352551038
1 2 0.0218236849
2 14 0.0185998556
3 19 0.0185998556
0 0 -0.0146284736
1 1 -0.0137062222
2 15 0.0107474289
3 20 0.0107474289
Largest TIJAB Amplitudes:
4 3 16 11 -0.0346153652
3 2 11 3 0.0227242178
4 2 16 3 0.0227242178
4 3 17 12 -0.0172866913
4 3 9 4 -0.0164753984
3 1 12 1 0.0147247873
4 1 17 1 0.0147247873
4 3 16 13 -0.0114162674
4 3 18 11 -0.0114162674
3 2 13 3 0.0113305153
Largest Tijab Amplitudes:
2 1 12 0 0.0383270825
3 1 17 0 0.0383270825
3 2 17 12 -0.0367952825
3 2 18 13 -0.0149284138
3 2 10 5 0.0147523170
2 1 14 0 0.0136549397
3 1 19 0 0.0136549397
3 2 19 14 -0.0131128898
3 2 17 14 -0.0131124538
3 2 19 12 -0.0131124538
Largest TIjAb Amplitudes:
3 2 11 12 -0.1035012172
4 3 16 17 -0.1035012172
3 1 11 0 0.0805134986
4 1 16 0 0.0805134986
3 3 11 17 -0.0612279399
4 2 16 12 -0.0612279399
1 2 11 0 -0.0598380375
1 3 16 0 -0.0598380375
1 1 11 12 0.0485521841
1 1 16 17 0.0485521841
SCF energy (chkpt) = -92.195556565277755
Reference energy (file100) = -92.195556565277670
MP2 correlation energy = -0.270414803891724
* MP2 total energy = -92.465971369169395
CCSD correlation energy = -0.281342908547054
* CCSD total energy = -92.476899473824730
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:18 2008
user time = 0.54 seconds = 0.01 minutes
system time = 0.31 seconds = 0.01 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:18 2008
**************************
* *
* CCTRIPLES *
* *
**************************
Wave function = CCSD_T
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
Nuclear Rep. energy (chkpt) = 18.915266553195707
SCF energy (chkpt) = -92.195556565277755
Reference energy (file100) = -92.195556565277670
CCSD energy (file100) = -0.281342908547054
Total CCSD energy (file100) = -92.476899473824730
Number of ijk index combinations:
Spin Case AAA: 10
Spin Case BBB: 4
Spin Case AAB: 40
Spin Case ABB: 30
AAA (T) energy = -0.000197427847078
BBB (T) energy = -0.000175823660485
AAB (T) energy = -0.007154863928159
ABB (T) energy = -0.006445976035145
(T) energy = -0.013974091470867
* CCSD(T) total energy = -92.490873565295587
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:18 2008
user time = 0.09 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:18 2008
Total PSI3 wall time 3 seconds = 0.05 minutes
******************************************************************************
|
