1
******************************************************************************
2
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:22 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 ROHF CCSD_T energy computation.
15
The following programs will be executed:
26
******************************************************************************
27
tstart called on augustus.chemistry.gatech.edu
28
Wed Mar 12 18:27:22 2008
34
LABEL = UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
39
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
40
Coordinates after reading z-matrices
44
1 0.0000000 0.0000000 0.0000000
45
2 0.0000000 0.0000000 2.2204280
47
-Geometry before Center-of-Mass shift (a.u.):
49
------------ ----------------- ----------------- -----------------
50
CARBON 0.000000000000 0.000000000000 0.000000000000
51
NITROGEN 0.000000000000 0.000000000000 2.220428036580
54
-Rotational constants (cm-1) :
55
A = ********** B = 1.88947 C = 1.88947
56
It is a linear molecule.
58
-Geometry after Center-of-Mass shift and reorientation (a.u.):
60
------------ ----------------- ----------------- -----------------
61
CARBON 0.000000000000 0.000000000000 -1.195736246907
62
NITROGEN 0.000000000000 0.000000000000 1.024691789673
65
-SYMMETRY INFORMATION:
66
Computational point group is C2v
67
Number of irr. rep. = 4
69
Number of unique atoms = 2
74
-Basis set on unique center 1:
75
( (S ( 6665.00000000 0.00069200)
76
( 1000.00000000 0.00532900)
77
( 228.00000000 0.02707700)
78
( 64.71000000 0.10171800)
79
( 21.06000000 0.27474000)
80
( 7.49500000 0.44856400)
81
( 2.79700000 0.28507400)
82
( 0.52150000 0.01520400)
83
( 0.15960000 -0.00319100) )
84
(S ( 6665.00000000 -0.00014600)
85
( 1000.00000000 -0.00115400)
86
( 228.00000000 -0.00572500)
87
( 64.71000000 -0.02331200)
88
( 21.06000000 -0.06395500)
89
( 7.49500000 -0.14998100)
90
( 2.79700000 -0.12726200)
91
( 0.52150000 0.54452900)
92
( 0.15960000 0.58049600) )
93
(S ( 0.15960000 1.00000000) )
94
(P ( 9.43900000 0.03810900)
95
( 2.00200000 0.20948000)
96
( 0.54560000 0.50855700)
97
( 0.15170000 0.46884200) )
98
(P ( 0.15170000 1.00000000) )
99
(D ( 0.55000000 1.00000000) )
102
-Basis set on unique center 2:
103
( (S ( 9046.00000000 0.00070000)
104
( 1357.00000000 0.00538900)
105
( 309.30000000 0.02740600)
106
( 87.73000000 0.10320700)
107
( 28.56000000 0.27872300)
108
( 10.21000000 0.44854000)
109
( 3.83800000 0.27823800)
110
( 0.74660000 0.01544000)
111
( 0.22480000 -0.00286400) )
112
(S ( 9046.00000000 -0.00015300)
113
( 1357.00000000 -0.00120800)
114
( 309.30000000 -0.00599200)
115
( 87.73000000 -0.02454400)
116
( 28.56000000 -0.06745900)
117
( 10.21000000 -0.15807800)
118
( 3.83800000 -0.12183100)
119
( 0.74660000 0.54900300)
120
( 0.22480000 0.57881500) )
121
(S ( 0.22480000 1.00000000) )
122
(P ( 13.55000000 0.03991900)
123
( 2.91700000 0.21716900)
124
( 0.79730000 0.51031900)
125
( 0.21850000 0.46221400) )
126
(P ( 0.21850000 1.00000000) )
127
(D ( 0.81700000 1.00000000) )
131
-BASIS SET INFORMATION:
132
Total number of shells = 12
133
Number of primitives = 50
145
-Unique atoms in the canonical coordinate system (a.u.):
147
------------ ----------------- ----------------- -----------------
148
CARBON 0.000000000000 0.000000000000 -1.195736246907
149
NITROGEN 0.000000000000 0.000000000000 1.024691789673
152
-Geometry in the canonical coordinate system (a.u.):
154
------------ ----------------- ----------------- -----------------
155
CARBON 0.000000000000 0.000000000000 -1.195736246907
156
NITROGEN 0.000000000000 0.000000000000 1.024691789673
159
-Geometry in the canonical coordinate system (Angstrom):
161
------------ ----------------- ----------------- -----------------
162
CARBON 0.000000000000 0.000000000000 -0.632756417668
163
NITROGEN 0.000000000000 0.000000000000 0.542243582332
166
-Geometry in the reference coordinate system (a.u.):
168
------------ ----------------- ----------------- -----------------
169
CARBON 0.000000000000 0.000000000000 -1.195736246907
170
NITROGEN 0.000000000000 0.000000000000 1.024691789673
173
--------------------------------------------------------------------------
175
Nuclear Repulsion Energy (a.u.) = 18.915271879149
177
-The Interatomic Distances in angstroms:
182
2 1.1750000 0.0000000
184
Note: To print *all* bond angles, out-of-plane
185
angles, and torsion angles set print = 3
188
******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:27:22 2008
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.01 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
196
tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:27:22 2008
199
--------------------------------------------
200
CINTS: An integrals program written in C
201
Justin T. Fermann and Edward F. Valeev
202
--------------------------------------------
207
Integral tolerance = 1e-15
208
Max. memory to use = 2500000 double words
209
Number of threads = 1
210
LIBINT's real type length = 64 bit
212
-CALCULATION CONSTANTS:
213
Label = UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
215
Number of atomic orbitals = 30
216
Number of symmetry orbitals = 28
217
Maximum AM in the basis = 2
219
-SYMMETRY INFORMATION;
220
Computational point group = C2v
223
-CARTESIAN COORDINATES (a.u.):
225
------------- ----------------- ----------------- -----------------
226
6.000 0.000000000000 0.000000000000 -1.195736246907
227
7.000 0.000000000000 0.000000000000 1.024691789673
230
Wrote 19125 two-electron integrals to IWL file 33
232
******************************************************************************
233
tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:27:22 2008
236
user time = 0.22 seconds = 0.00 minutes
237
system time = 0.01 seconds = 0.00 minutes
238
total time = 0 seconds = 0.00 minutes
239
******************************************************************************
240
tstart called on augustus.chemistry.gatech.edu
241
Wed Mar 12 18:27:22 2008
244
------------------------------------------
246
CSCF3.0: An SCF program written in C
248
Written by too many people to mention here
250
------------------------------------------
252
Cannot check consistency of the multiplicity
254
and number of electrons, double check
257
label = UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
268
nuclear repulsion energy 18.9152718791489
269
first run, so defaulting to core-hamiltonian guess
271
level shift = 1.000000
273
level shifting will stop after 10 cycles
274
diis scale factor = 1.020000
275
iterations before extrapolation = 0
276
4 error matrices will be kept
278
keeping integrals in 271920 bytes of core
280
The lowest eigenvalue of the overlap matrix was 8.124725e-03
283
Using DOCC and SOCC to
284
determine occupations
287
Symmetry block: A1 A2 B1 B2
292
open-shell energy coeffs
293
open shell pair alpha beta
294
1 1 0.000000 -1.000000
295
reading integrals in the IWL format from files 33,35,36,37
297
3345 integrals written to file92 in 1 buffers
298
5296 integrals written to file93 in 1 buffers
299
wrote 0 integrals to file92
301
iter total energy delta E delta P diiser
302
1 -83.1984135320 1.021137e+02 0.000000e+00 0.000000e+00
303
2 -88.3429024467 5.144489e+00 1.829208e-01 7.859851e-01
304
3 -90.1784745152 1.835572e+00 3.126349e-02 6.570929e-01
305
4 -91.4107195483 1.232245e+00 1.264362e-02 4.989588e-01
306
5 -92.0100841051 5.993646e-01 7.278561e-03 3.855891e-01
307
6 -92.1393475965 1.292635e-01 3.505913e-03 1.818348e-01
308
7 -92.1725161649 3.316857e-02 2.794358e-03 7.192013e-02
309
8 -92.1867098529 1.419369e-02 2.347206e-03 3.235918e-02
310
9 -92.1921564976 5.446645e-03 1.477729e-03 1.621939e-02
311
10 -92.1940868518 1.930354e-03 7.823449e-04 1.107726e-02
312
11 -92.1948903141 8.034623e-04 4.847801e-04 6.942965e-03
313
12 -92.1952702038 3.798897e-04 3.231373e-04 5.181050e-03
314
13 -92.1954555739 1.853701e-04 2.414012e-04 3.774146e-03
315
14 -92.1955264126 7.083866e-05 1.647815e-04 2.793982e-03
316
15 -92.1955483580 2.194544e-05 1.189913e-04 1.947990e-03
317
16 -92.1955523311 3.973088e-06 7.347990e-05 1.412969e-03
318
17 -92.1955540369 1.705768e-06 4.623227e-05 9.003899e-04
319
18 -92.1955559860 1.949067e-06 3.883852e-05 4.827014e-04
320
19 -92.1955565130 5.270391e-07 1.986730e-05 1.659424e-04
321
20 -92.1955566028 8.978660e-08 7.407489e-06 6.639042e-05
322
21 -92.1955566176 1.481062e-08 2.652104e-06 2.381300e-05
323
22 -92.1955566203 2.742311e-09 1.006845e-06 1.547405e-05
324
23 -92.1955566210 6.985914e-10 5.505637e-07 1.051189e-05
325
24 -92.1955566212 2.115286e-10 2.974642e-07 5.826522e-06
326
25 -92.1955566213 8.898837e-11 1.863748e-07 3.405968e-06
327
26 -92.1955566214 3.245759e-11 1.170846e-07 2.050342e-06
328
27 -92.1955566214 9.478640e-12 7.353790e-08 1.306330e-06
329
28 -92.1955566214 1.719513e-12 4.487398e-08 8.559536e-07
330
29 -92.1955566214 1.051603e-12 2.778563e-08 5.443620e-07
331
30 -92.1955566214 1.548983e-12 2.506698e-08 3.259270e-07
332
31 -92.1955566214 7.531753e-13 1.950845e-08 2.105713e-07
333
32 -92.1955566214 1.278977e-13 7.855050e-09 8.613663e-08
334
33 -92.1955566214 1.278977e-13 3.473829e-09 4.524247e-08
335
34 -92.1955566214 -8.526513e-14 2.016530e-09 3.354505e-08
336
35 -92.1955566214 -1.421085e-14 1.303841e-09 2.176729e-08
337
36 -92.1955566214 1.421085e-14 8.574435e-10 1.314033e-08
338
37 -92.1955566214 2.842171e-14 4.909298e-10 8.491296e-09
339
38 -92.1955566214 0.000000e+00 2.885069e-10 5.308194e-09
340
39 -92.1955566214 0.000000e+00 1.959524e-10 3.149090e-09
341
40 -92.1955566214 -2.842171e-14 1.179648e-10 1.581362e-09
342
41 -92.1955566214 8.526513e-14 7.544438e-11 9.376476e-10
344
ci_typ is CCSD_T so mo vector will be rotated
346
Orbital energies (a.u.):
348
Doubly occupied orbitals
349
1A1 -15.636443 2A1 -11.359535 3A1 -1.246019
350
4A1 -0.626091 1B1 -0.507352 1B2 -0.507352
352
Singly occupied orbitals
356
2B2 0.177180 2B1 0.177180 6A1 0.384745
357
3B1 0.655939 3B2 0.655939 7A1 0.699522
358
8A1 0.869525 4B1 1.036480 4B2 1.036480
359
9A1 1.044979 1A2 1.314443 10A1 1.314443
360
5B1 1.503400 5B2 1.503400 11A1 1.564388
361
2A2 2.160944 12A1 2.160944 13A1 2.254479
362
6B1 2.677031 6B2 2.677031 14A1 3.095851
365
* SCF total energy = -92.195556621383
366
kinetic energy = 91.922587808772
367
nuc. attr. energy = -253.718623712896
368
elec. rep. energy = 69.600479282742
369
potential energy = -184.118144430155
370
virial theorem = 1.997039241124
371
wavefunction norm = 1.000000000000
372
******************************************************************************
373
tstop called on augustus.chemistry.gatech.edu
374
Wed Mar 12 18:27:22 2008
376
user time = 0.02 seconds = 0.00 minutes
377
system time = 0.00 seconds = 0.00 minutes
378
total time = 0 seconds = 0.00 minutes
379
******************************************************************************
380
tstart called on augustus.chemistry.gatech.edu
381
Wed Mar 12 18:27:22 2008
384
**************************************************
385
* TRANSQT2: Program to transform integrals from *
386
* the SO basis to the MO basis. *
388
* Daniel, David, & Justin *
389
**************************************************
394
Wave function = CCSD_T
398
Reference wfn = ROHF (using UHF for semicanonical orbitals)
401
Memory (Mbytes) = 256.0
409
Number of active MOs = 28
411
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
412
----- ----- ------ ------ ------ ------ ------
418
Nuclear Rep. energy (chkpt) = 18.91527187914894
419
SCF energy (chkpt) = -92.19555662138252
421
Presorting SO-basis two-electron integrals.
422
Sorting File: SO Ints (pq,rs) nbuckets = 1
423
Frozen-core energy = 0.000000000000000
424
Starting AA/AB first half-transformation.
425
h = 0; memfree = 31999456
426
h = 0; rows_per_bucket = 150
429
h = 1; memfree = 31999744
430
h = 1; rows_per_bucket = 64
433
h = 2; memfree = 31999616
434
h = 2; rows_per_bucket = 96
437
h = 3; memfree = 31999616
438
h = 3; rows_per_bucket = 96
441
Sorting AA/AB half-transformed integrals.
442
Starting AA second half-transformation.
443
h = 0; memfree = 31999456
444
h = 0; rows_per_bucket = 150
447
h = 1; memfree = 31999744
448
h = 1; rows_per_bucket = 64
451
h = 2; memfree = 31999616
452
h = 2; rows_per_bucket = 96
455
h = 3; memfree = 31999616
456
h = 3; rows_per_bucket = 96
459
Starting AB second half-transformation.
460
h = 0; memfree = 31999456
461
h = 0; rows_per_bucket = 150
464
h = 1; memfree = 31999744
465
h = 1; rows_per_bucket = 64
468
h = 2; memfree = 31999616
469
h = 2; rows_per_bucket = 96
472
h = 3; memfree = 31999616
473
h = 3; rows_per_bucket = 96
476
Starting BB first half-transformation.
477
h = 0; memfree = 31999456
478
h = 0; rows_per_bucket = 150
481
h = 1; memfree = 31999744
482
h = 1; rows_per_bucket = 64
485
h = 2; memfree = 31999616
486
h = 2; rows_per_bucket = 96
489
h = 3; memfree = 31999616
490
h = 3; rows_per_bucket = 96
493
Sorting BB half-transformed integrals.
494
Starting BB second half-transformation.
495
h = 0; memfree = 31999456
496
h = 0; rows_per_bucket = 150
499
h = 1; memfree = 31999744
500
h = 1; rows_per_bucket = 64
503
h = 2; memfree = 31999616
504
h = 2; rows_per_bucket = 96
507
h = 3; memfree = 31999616
508
h = 3; rows_per_bucket = 96
511
Two-electron integral transformation complete.
512
******************************************************************************
513
tstop called on augustus.chemistry.gatech.edu
514
Wed Mar 12 18:27:23 2008
516
user time = 0.06 seconds = 0.00 minutes
517
system time = 0.03 seconds = 0.00 minutes
518
total time = 1 seconds = 0.02 minutes
519
******************************************************************************
520
tstart called on augustus.chemistry.gatech.edu
521
Wed Mar 12 18:27:23 2008
524
**************************
528
**************************
533
Wave function = CCSD_T
534
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
536
Memory (Mbytes) = 256.0
548
Number of active MOs = 28
550
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
551
----- ----- ------ ------ ------ ------ ------
557
Nuclear Rep. energy (chkpt) = 18.91527187914894
558
SCF energy (chkpt) = -92.19555662138252
560
Size of irrep 0 of <AB|CD> integrals: 0.003 (MW) / 0.026 (MB)
561
Size of irrep 1 of <AB|CD> integrals: 0.002 (MW) / 0.015 (MB)
562
Size of irrep 2 of <AB|CD> integrals: 0.003 (MW) / 0.024 (MB)
563
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.024 (MB)
564
Total: 0.011 (MW) / 0.089 (MB)
566
Size of irrep 0 of <ab|cd> integrals: 0.004 (MW) / 0.035 (MB)
567
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.016 (MB)
568
Size of irrep 2 of <ab|cd> integrals: 0.004 (MW) / 0.029 (MB)
569
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.029 (MB)
570
Total: 0.014 (MW) / 0.109 (MB)
572
Size of irrep 0 of <Ab|Cd> integrals: 0.021 (MW) / 0.166 (MB)
573
Size of irrep 1 of <Ab|Cd> integrals: 0.008 (MW) / 0.062 (MB)
574
Size of irrep 2 of <Ab|Cd> integrals: 0.013 (MW) / 0.106 (MB)
575
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.106 (MB)
576
Total: 0.055 (MW) / 0.439 (MB)
578
Size of irrep 0 of <IA|BC> integrals: 0.007 (MW) / 0.059 (MB)
579
Size of irrep 1 of <IA|BC> integrals: 0.002 (MW) / 0.014 (MB)
580
Size of irrep 2 of <IA|BC> integrals: 0.004 (MW) / 0.032 (MB)
581
Size of irrep 3 of <IA|BC> integrals: 0.004 (MW) / 0.032 (MB)
582
Total: 0.017 (MW) / 0.137 (MB)
584
Size of irrep 0 of <ia|bc> integrals: 0.008 (MW) / 0.062 (MB)
585
Size of irrep 1 of <ia|bc> integrals: 0.002 (MW) / 0.013 (MB)
586
Size of irrep 2 of <ia|bc> integrals: 0.004 (MW) / 0.031 (MB)
587
Size of irrep 3 of <ia|bc> integrals: 0.004 (MW) / 0.031 (MB)
588
Total: 0.017 (MW) / 0.136 (MB)
590
Size of irrep 0 of <Ia|Bc> integrals: 0.009 (MW) / 0.069 (MB)
591
Size of irrep 1 of <Ia|Bc> integrals: 0.002 (MW) / 0.014 (MB)
592
Size of irrep 2 of <Ia|Bc> integrals: 0.004 (MW) / 0.034 (MB)
593
Size of irrep 3 of <Ia|Bc> integrals: 0.004 (MW) / 0.034 (MB)
594
Total: 0.019 (MW) / 0.151 (MB)
596
Size of irrep 0 of <iA|bC> integrals: 0.007 (MW) / 0.053 (MB)
597
Size of irrep 1 of <iA|bC> integrals: 0.002 (MW) / 0.013 (MB)
598
Size of irrep 2 of <iA|bC> integrals: 0.004 (MW) / 0.029 (MB)
599
Size of irrep 3 of <iA|bC> integrals: 0.004 (MW) / 0.029 (MB)
600
Total: 0.015 (MW) / 0.123 (MB)
602
Size of irrep 0 of tIjAb amplitudes: 0.003 (MW) / 0.025 (MB)
603
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
604
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.008 (MB)
605
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.008 (MB)
606
Total: 0.005 (MW) / 0.043 (MB)
609
Sorting File: A <IJ|KL> nbuckets = 1
610
Sorting File: C <IA|JB> nbuckets = 1
611
Sorting File: D <IJ|AB> nbuckets = 1
612
Sorting File: E <AI|JK> nbuckets = 1
613
Sorting File: F <IA|BC> nbuckets = 1
614
Sorting File: F <AI|BC> nbuckets = 1
615
Sorting File: A <ij|kl> nbuckets = 1
616
Sorting File: C <ia|jb> nbuckets = 1
617
Sorting File: D <ij|ab> nbuckets = 1
618
Sorting File: E <ai|jk> nbuckets = 1
619
Sorting File: F <ia|bc> nbuckets = 1
620
Sorting File: F <ai|bc> nbuckets = 1
621
Sorting File: A <Ij|Kl> nbuckets = 1
622
Sorting File: C <Ia|Jb> nbuckets = 1
623
Sorting File: C <Ai|Bj> nbuckets = 1
624
Sorting File: D <Ij|Ab> nbuckets = 1
625
Sorting File: E <Ai|Jk> nbuckets = 1
626
Sorting File: E <Ij|Ka> nbuckets = 1
627
Sorting File: F <Ia|Bc> nbuckets = 1
628
Sorting File: F <aI|bC> nbuckets = 1
629
Sorting File: F <Ab|Ci> nbuckets = 1
630
Sorting File: F <Ai|Bc> nbuckets = 1
631
One-electron energy = -161.79603590412441
632
Two-electron (AA) energy = 11.19205135105363
633
Two-electron (BB) energy = 8.49570701868785
634
Two-electron (AB) energy = 30.99744903385152
635
Two-electron energy = 50.68520740359300
636
Frozen-core energy (transqt) = 0.00000000000000
637
Reference energy = -92.19555662138247
638
******************************************************************************
639
tstop called on augustus.chemistry.gatech.edu
640
Wed Mar 12 18:27:23 2008
642
user time = 0.08 seconds = 0.00 minutes
643
system time = 0.04 seconds = 0.00 minutes
644
total time = 0 seconds = 0.00 minutes
645
******************************************************************************
646
tstart called on augustus.chemistry.gatech.edu
647
Wed Mar 12 18:27:23 2008
649
**************************
653
**************************
655
Nuclear Rep. energy (chkpt) = 18.915271879148936
656
SCF energy (chkpt) = -92.195556621382522
657
Reference energy (file100) = -92.195556621382465
661
Wave function = CCSD_T
662
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
663
Memory (Mbytes) = 256.0
665
Convergence = 1.0e-07
680
Solving CC Amplitude Equations
681
------------------------------
682
Iter Energy RMS T1Diag D1Diag New D1Diag
683
---- --------------------- --------- ---------- ---------- ----------
684
0 -0.274514270039960 0.000e+00 0.013430 0.000000 0.000000
685
F intermediates...complete
686
T1 amplitudes ...complete
690
<ij||ab> -> T2 ...complete
692
Wmnij -> T2 ...complete
693
*** Processed 19125 SO integrals for <AB||CD> --> T2
694
*** Processed 19125 SO integrals for <ab||cd> --> T2
695
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
696
<ab||cd> -> T2 ...complete
698
<ia||bc> -> T2 ...complete
699
<ij||ka> -> T2 ...complete
700
Wmbej -> T2 ...complete
701
<ia||jb> -> T2 ...complete
702
T2 amplitudes ...complete
703
1 -0.263908563380522 1.106e-01 0.031103 0.000000 0.000000
704
F intermediates...complete
705
T1 amplitudes ...complete
709
<ij||ab> -> T2 ...complete
711
Wmnij -> T2 ...complete
712
*** Processed 19125 SO integrals for <AB||CD> --> T2
713
*** Processed 19125 SO integrals for <ab||cd> --> T2
714
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
715
<ab||cd> -> T2 ...complete
717
<ia||bc> -> T2 ...complete
718
<ij||ka> -> T2 ...complete
719
Wmbej -> T2 ...complete
720
<ia||jb> -> T2 ...complete
721
T2 amplitudes ...complete
722
2 -0.277752987350864 4.184e-02 0.034767 0.000000 0.000000
723
F intermediates...complete
724
T1 amplitudes ...complete
728
<ij||ab> -> T2 ...complete
730
Wmnij -> T2 ...complete
731
*** Processed 19125 SO integrals for <AB||CD> --> T2
732
*** Processed 19125 SO integrals for <ab||cd> --> T2
733
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
734
<ab||cd> -> T2 ...complete
736
<ia||bc> -> T2 ...complete
737
<ij||ka> -> T2 ...complete
738
Wmbej -> T2 ...complete
739
<ia||jb> -> T2 ...complete
740
T2 amplitudes ...complete
741
3 -0.282899006072971 3.490e-02 0.046111 0.000000 0.000000
742
F intermediates...complete
743
T1 amplitudes ...complete
747
<ij||ab> -> T2 ...complete
749
Wmnij -> T2 ...complete
750
*** Processed 19125 SO integrals for <AB||CD> --> T2
751
*** Processed 19125 SO integrals for <ab||cd> --> T2
752
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
753
<ab||cd> -> T2 ...complete
755
<ia||bc> -> T2 ...complete
756
<ij||ka> -> T2 ...complete
757
Wmbej -> T2 ...complete
758
<ia||jb> -> T2 ...complete
759
T2 amplitudes ...complete
760
4 -0.283881362279293 1.811e-02 0.054370 0.000000 0.000000
761
F intermediates...complete
762
T1 amplitudes ...complete
766
<ij||ab> -> T2 ...complete
768
Wmnij -> T2 ...complete
769
*** Processed 19125 SO integrals for <AB||CD> --> T2
770
*** Processed 19125 SO integrals for <ab||cd> --> T2
771
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
772
<ab||cd> -> T2 ...complete
774
<ia||bc> -> T2 ...complete
775
<ij||ka> -> T2 ...complete
776
Wmbej -> T2 ...complete
777
<ia||jb> -> T2 ...complete
778
T2 amplitudes ...complete
779
5 -0.284747206267286 1.217e-02 0.061801 0.000000 0.000000
780
F intermediates...complete
781
T1 amplitudes ...complete
785
<ij||ab> -> T2 ...complete
787
Wmnij -> T2 ...complete
788
*** Processed 19125 SO integrals for <AB||CD> --> T2
789
*** Processed 19125 SO integrals for <ab||cd> --> T2
790
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
791
<ab||cd> -> T2 ...complete
793
<ia||bc> -> T2 ...complete
794
<ij||ka> -> T2 ...complete
795
Wmbej -> T2 ...complete
796
<ia||jb> -> T2 ...complete
797
T2 amplitudes ...complete
798
6 -0.284789626078372 5.881e-03 0.065648 0.000000 0.000000
799
F intermediates...complete
800
T1 amplitudes ...complete
804
<ij||ab> -> T2 ...complete
806
Wmnij -> T2 ...complete
807
*** Processed 19125 SO integrals for <AB||CD> --> T2
808
*** Processed 19125 SO integrals for <ab||cd> --> T2
809
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
810
<ab||cd> -> T2 ...complete
812
<ia||bc> -> T2 ...complete
813
<ij||ka> -> T2 ...complete
814
Wmbej -> T2 ...complete
815
<ia||jb> -> T2 ...complete
816
T2 amplitudes ...complete
817
7 -0.284896556909342 2.111e-03 0.066557 0.000000 0.000000
818
F intermediates...complete
819
T1 amplitudes ...complete
823
<ij||ab> -> T2 ...complete
825
Wmnij -> T2 ...complete
826
*** Processed 19125 SO integrals for <AB||CD> --> T2
827
*** Processed 19125 SO integrals for <ab||cd> --> T2
828
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
829
<ab||cd> -> T2 ...complete
831
<ia||bc> -> T2 ...complete
832
<ij||ka> -> T2 ...complete
833
Wmbej -> T2 ...complete
834
<ia||jb> -> T2 ...complete
835
T2 amplitudes ...complete
836
8 -0.284941170305739 1.031e-03 0.067250 0.000000 0.000000
837
F intermediates...complete
838
T1 amplitudes ...complete
842
<ij||ab> -> T2 ...complete
844
Wmnij -> T2 ...complete
845
*** Processed 19125 SO integrals for <AB||CD> --> T2
846
*** Processed 19125 SO integrals for <ab||cd> --> T2
847
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
848
<ab||cd> -> T2 ...complete
850
<ia||bc> -> T2 ...complete
851
<ij||ka> -> T2 ...complete
852
Wmbej -> T2 ...complete
853
<ia||jb> -> T2 ...complete
854
T2 amplitudes ...complete
855
9 -0.284916202435835 4.000e-04 0.067255 0.000000 0.000000
856
F intermediates...complete
857
T1 amplitudes ...complete
861
<ij||ab> -> T2 ...complete
863
Wmnij -> T2 ...complete
864
*** Processed 19125 SO integrals for <AB||CD> --> T2
865
*** Processed 19125 SO integrals for <ab||cd> --> T2
866
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
867
<ab||cd> -> T2 ...complete
869
<ia||bc> -> T2 ...complete
870
<ij||ka> -> T2 ...complete
871
Wmbej -> T2 ...complete
872
<ia||jb> -> T2 ...complete
873
T2 amplitudes ...complete
874
10 -0.284925683349678 2.038e-04 0.067307 0.000000 0.000000
875
F intermediates...complete
876
T1 amplitudes ...complete
880
<ij||ab> -> T2 ...complete
882
Wmnij -> T2 ...complete
883
*** Processed 19125 SO integrals for <AB||CD> --> T2
884
*** Processed 19125 SO integrals for <ab||cd> --> T2
885
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
886
<ab||cd> -> T2 ...complete
888
<ia||bc> -> T2 ...complete
889
<ij||ka> -> T2 ...complete
890
Wmbej -> T2 ...complete
891
<ia||jb> -> T2 ...complete
892
T2 amplitudes ...complete
893
11 -0.284923574688545 1.095e-04 0.067370 0.000000 0.000000
894
F intermediates...complete
895
T1 amplitudes ...complete
899
<ij||ab> -> T2 ...complete
901
Wmnij -> T2 ...complete
902
*** Processed 19125 SO integrals for <AB||CD> --> T2
903
*** Processed 19125 SO integrals for <ab||cd> --> T2
904
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
905
<ab||cd> -> T2 ...complete
907
<ia||bc> -> T2 ...complete
908
<ij||ka> -> T2 ...complete
909
Wmbej -> T2 ...complete
910
<ia||jb> -> T2 ...complete
911
T2 amplitudes ...complete
912
12 -0.284924887464184 5.568e-05 0.067361 0.000000 0.000000
913
F intermediates...complete
914
T1 amplitudes ...complete
918
<ij||ab> -> T2 ...complete
920
Wmnij -> T2 ...complete
921
*** Processed 19125 SO integrals for <AB||CD> --> T2
922
*** Processed 19125 SO integrals for <ab||cd> --> T2
923
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
924
<ab||cd> -> T2 ...complete
926
<ia||bc> -> T2 ...complete
927
<ij||ka> -> T2 ...complete
928
Wmbej -> T2 ...complete
929
<ia||jb> -> T2 ...complete
930
T2 amplitudes ...complete
931
13 -0.284923291540358 1.501e-05 0.067367 0.000000 0.000000
932
F intermediates...complete
933
T1 amplitudes ...complete
937
<ij||ab> -> T2 ...complete
939
Wmnij -> T2 ...complete
940
*** Processed 19125 SO integrals for <AB||CD> --> T2
941
*** Processed 19125 SO integrals for <ab||cd> --> T2
942
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
943
<ab||cd> -> T2 ...complete
945
<ia||bc> -> T2 ...complete
946
<ij||ka> -> T2 ...complete
947
Wmbej -> T2 ...complete
948
<ia||jb> -> T2 ...complete
949
T2 amplitudes ...complete
950
14 -0.284922690791429 3.891e-06 0.067369 0.000000 0.000000
951
F intermediates...complete
952
T1 amplitudes ...complete
956
<ij||ab> -> T2 ...complete
958
Wmnij -> T2 ...complete
959
*** Processed 19125 SO integrals for <AB||CD> --> T2
960
*** Processed 19125 SO integrals for <ab||cd> --> T2
961
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
962
<ab||cd> -> T2 ...complete
964
<ia||bc> -> T2 ...complete
965
<ij||ka> -> T2 ...complete
966
Wmbej -> T2 ...complete
967
<ia||jb> -> T2 ...complete
968
T2 amplitudes ...complete
969
15 -0.284922803048536 1.391e-06 0.067369 0.000000 0.000000
970
F intermediates...complete
971
T1 amplitudes ...complete
975
<ij||ab> -> T2 ...complete
977
Wmnij -> T2 ...complete
978
*** Processed 19125 SO integrals for <AB||CD> --> T2
979
*** Processed 19125 SO integrals for <ab||cd> --> T2
980
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
981
<ab||cd> -> T2 ...complete
983
<ia||bc> -> T2 ...complete
984
<ij||ka> -> T2 ...complete
985
Wmbej -> T2 ...complete
986
<ia||jb> -> T2 ...complete
987
T2 amplitudes ...complete
988
16 -0.284922891572556 6.346e-07 0.067370 0.000000 0.000000
989
F intermediates...complete
990
T1 amplitudes ...complete
994
<ij||ab> -> T2 ...complete
996
Wmnij -> T2 ...complete
997
*** Processed 19125 SO integrals for <AB||CD> --> T2
998
*** Processed 19125 SO integrals for <ab||cd> --> T2
999
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
1000
<ab||cd> -> T2 ...complete
1002
<ia||bc> -> T2 ...complete
1003
<ij||ka> -> T2 ...complete
1004
Wmbej -> T2 ...complete
1005
<ia||jb> -> T2 ...complete
1006
T2 amplitudes ...complete
1007
17 -0.284922900318736 1.131e-07 0.067370 0.000000 0.000000
1008
F intermediates...complete
1009
T1 amplitudes ...complete
1013
<ij||ab> -> T2 ...complete
1015
Wmnij -> T2 ...complete
1016
*** Processed 19125 SO integrals for <AB||CD> --> T2
1017
*** Processed 19125 SO integrals for <ab||cd> --> T2
1018
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
1019
<ab||cd> -> T2 ...complete
1021
<ia||bc> -> T2 ...complete
1022
<ij||ka> -> T2 ...complete
1023
Wmbej -> T2 ...complete
1024
<ia||jb> -> T2 ...complete
1025
T2 amplitudes ...complete
1026
18 -0.284922902819267 4.440e-08 0.067370 0.000000 0.000000
1028
Iterations converged.
1031
Largest TIA Amplitudes:
1043
Largest Tia Amplitudes:
1055
Largest TIJAB Amplitudes:
1056
6 5 16 11 -0.0345988819
1057
5 4 11 3 -0.0226926730
1058
6 4 16 3 -0.0226926730
1059
6 5 17 12 -0.0172561379
1060
6 5 9 4 -0.0164439343
1061
5 3 12 1 -0.0147258186
1062
6 3 17 1 -0.0147258186
1063
6 5 16 13 0.0114044341
1064
6 5 18 11 0.0114044341
1065
5 4 13 3 0.0113075778
1067
Largest Tijab Amplitudes:
1068
4 3 12 0 0.0383395692
1069
5 3 17 0 0.0383395692
1070
5 4 17 12 -0.0367707886
1071
5 4 18 13 -0.0148992508
1072
5 4 10 5 -0.0147264960
1073
4 3 14 0 -0.0136504532
1074
5 3 19 0 -0.0136504532
1075
5 4 17 14 0.0130977058
1076
5 4 19 12 0.0130977058
1077
5 4 19 14 -0.0130893483
1079
Largest TIjAb Amplitudes:
1080
5 4 11 12 -0.1034065924
1081
6 5 16 17 -0.1034065924
1082
5 3 11 0 0.0804563496
1083
6 3 16 0 0.0804563496
1084
5 5 11 17 -0.0611850857
1085
6 4 16 12 -0.0611850857
1086
3 4 11 0 -0.0596578123
1087
3 5 16 0 -0.0596578123
1088
3 3 11 12 0.0484330084
1089
3 3 16 17 0.0484330084
1091
SCF energy (chkpt) = -92.195556621382522
1092
Reference energy (file100) = -92.195556621382465
1093
MP2 correlation energy = -0.274405282596411
1094
* MP2 total energy = -92.469961903978870
1095
CCSD correlation energy = -0.284922902819267
1096
* CCSD total energy = -92.480479524201726
1098
******************************************************************************
1099
tstop called on augustus.chemistry.gatech.edu
1100
Wed Mar 12 18:27:25 2008
1102
user time = 1.29 seconds = 0.02 minutes
1103
system time = 0.38 seconds = 0.01 minutes
1104
total time = 2 seconds = 0.03 minutes
1105
******************************************************************************
1106
tstart called on augustus.chemistry.gatech.edu
1107
Wed Mar 12 18:27:25 2008
1109
**************************
1113
**************************
1116
Wave function = CCSD_T
1117
Reference wfn = ROHF changed to UHF for Semicanonical Orbitals
1119
Nuclear Rep. energy (chkpt) = 18.915271879148936
1120
SCF energy (chkpt) = -92.195556621382522
1121
Reference energy (file100) = -92.195556621382465
1122
CCSD energy (file100) = -0.284922902819267
1123
Total CCSD energy (file100) = -92.480479524201726
1125
Number of ijk index combinations:
1131
AAA (T) energy = -0.000198637581920
1132
BBB (T) energy = -0.000177305445395
1133
AAB (T) energy = -0.007197927272097
1134
ABB (T) energy = -0.006489162510776
1135
(T) energy = -0.014063032810188
1136
* CCSD(T) total energy = -92.494542557011926
1138
******************************************************************************
1139
tstop called on augustus.chemistry.gatech.edu
1140
Wed Mar 12 18:27:25 2008
1142
user time = 0.32 seconds = 0.01 minutes
1143
system time = 0.07 seconds = 0.00 minutes
1144
total time = 0 seconds = 0.00 minutes
1146
--------------------------
1147
PSI3 Computation Completed
1148
--------------------------
1150
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:25 2008
1152
Total PSI3 wall time 3 seconds = 0.05 minutes
1153
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/cc9a/output.ref
