1
******************************************************************************
2
PSI3 started on orion.local at Fri Jun 20 16:19:31 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 CCSD_T optimization via analytic gradients.
15
The following programs will be executed:
35
******************************************************************************
36
INPUT tstart called on orion.local
37
Fri Jun 20 16:19:31 2008
43
LABEL = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
48
Parsed basis sets from /Users/crawdad/workspace/psi3/trunk/lib/pbasis.dat
49
Coordinates after reading z-matrices
53
1 0.0000000 0.0000000 0.0000000
54
2 0.0000000 0.0000000 2.0786986
55
3 1.9654481 0.0000000 -0.6767581
57
-Geometry before Center-of-Mass shift (a.u.):
59
------ ----------------- ----------------- -----------------
60
C 0.000000000000 0.000000000000 0.000000000000
61
H 0.000000000000 0.000000000000 2.078698587437
62
H 1.965448127494 0.000000000000 -0.676758062785
65
-Rotational constants (cm-1) :
66
A = 23.93977 B = 10.42855 C = 7.26416
67
It is an asymmetric top.
69
-Geometry after Center-of-Mass shift and reorientation (a.u.):
71
------ ----------------- ----------------- -----------------
72
C -0.000000000000 -0.173599091671 -0.000000000000
73
H 1.692300778018 1.033507322086 0.000000000000
74
H -1.692300778018 1.033507322086 0.000000000000
77
-SYMMETRY INFORMATION:
78
Computational point group is C2v
79
Number of irr. rep. = 4
81
Number of unique atoms = 2
86
-Basis set on unique center 1:
87
( (S ( 6665.00000000 0.00069200)
88
( 1000.00000000 0.00532900)
89
( 228.00000000 0.02707700)
90
( 64.71000000 0.10171800)
91
( 21.06000000 0.27474000)
92
( 7.49500000 0.44856400)
93
( 2.79700000 0.28507400)
94
( 0.52150000 0.01520400)
95
( 0.15960000 -0.00319100) )
96
(S ( 6665.00000000 -0.00014600)
97
( 1000.00000000 -0.00115400)
98
( 228.00000000 -0.00572500)
99
( 64.71000000 -0.02331200)
100
( 21.06000000 -0.06395500)
101
( 7.49500000 -0.14998100)
102
( 2.79700000 -0.12726200)
103
( 0.52150000 0.54452900)
104
( 0.15960000 0.58049600) )
105
(S ( 0.15960000 1.00000000) )
106
(P ( 9.43900000 0.03810900)
107
( 2.00200000 0.20948000)
108
( 0.54560000 0.50855700)
109
( 0.15170000 0.46884200) )
110
(P ( 0.15170000 1.00000000) )
111
(D ( 0.55000000 1.00000000) )
114
-Basis set on unique center 2:
115
( (S ( 13.01000000 0.01968500)
116
( 1.96200000 0.13797700)
117
( 0.44460000 0.47814800)
118
( 0.12200000 0.50124000) )
119
(S ( 0.12200000 1.00000000) )
120
(P ( 0.72700000 1.00000000) )
124
-BASIS SET INFORMATION:
125
Total number of shells = 12
126
Number of primitives = 31
138
Atom All Primitives // Unique Primitives // Shells
139
---- ---------------------------------------------
140
1 19s 5p 1d // 9s 4p 1d // 3s 2p 1d
141
2 5s 1p // 4s 1p // 2s 1p
142
3 5s 1p // 4s 1p // 2s 1p
145
-Unique atoms in the canonical coordinate system (a.u.):
147
------ ----------------- ----------------- -----------------
148
C -0.000000000000 -0.000000000000 -0.173599091671
149
H 0.000000000000 1.692300778018 1.033507322086
152
-Geometry in the canonical coordinate system (a.u.):
154
------ ----------------- ----------------- -----------------
155
C -0.000000000000 -0.000000000000 -0.173599091671
156
H 0.000000000000 1.692300778018 1.033507322086
157
H 0.000000000000 -1.692300778018 1.033507322086
160
-Geometry in the canonical coordinate system (Angstrom):
162
------ ----------------- ----------------- -----------------
163
C -0.000000000000 -0.000000000000 -0.091864689759
164
H 0.000000000000 0.895527070192 0.546908561523
165
H 0.000000000000 -0.895527070192 0.546908561523
168
-Geometry in the reference coordinate system (a.u.):
170
------ ----------------- ----------------- -----------------
171
C -0.000000000000 -0.000000000000 -0.173599091671
172
H 0.000000000000 1.692300778018 1.033507322086
173
H 0.000000000000 -1.692300778018 1.033507322086
176
--------------------------------------------------------------------------
178
Nuclear Repulsion Energy (a.u.) = 6.068298468967
180
-The Interatomic Distances in angstroms:
185
2 1.1000000 0.0000000
186
3 1.1000000 1.7910541 0.0000000
188
Note: To print *all* bond angles, out-of-plane
189
angles, and torsion angles set print = 3
192
******************************************************************************
193
INPUT tstop called on orion.local
194
Fri Jun 20 16:19:31 2008
196
user time = 0.07 seconds = 0.00 minutes
197
system time = 0.01 seconds = 0.00 minutes
198
total time = 0 seconds = 0.00 minutes
199
******************************************************************************
200
cints tstart called on orion.local
201
Fri Jun 20 16:19:31 2008
203
--------------------------------------------
204
CINTS: An integrals program written in C
205
Justin T. Fermann and Edward F. Valeev
206
--------------------------------------------
211
Integral tolerance = 1e-15
212
Max. memory to use = 2500000 double words
213
Number of threads = 1
214
LIBINT's real type length = 64 bit
216
-CALCULATION CONSTANTS:
217
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
219
Number of atomic orbitals = 25
220
Number of symmetry orbitals = 24
221
Maximum AM in the basis = 2
223
-SYMMETRY INFORMATION;
224
Computational point group = C2v
227
Wrote 11412 two-electron integrals to IWL file 33
229
******************************************************************************
230
cints tstop called on orion.local
231
Fri Jun 20 16:19:31 2008
233
user time = 0.07 seconds = 0.00 minutes
234
system time = 0.01 seconds = 0.00 minutes
235
total time = 0 seconds = 0.00 minutes
236
******************************************************************************
237
SCF tstart called on orion.local
238
Fri Jun 20 16:19:31 2008
241
------------------------------------------
243
CSCF3.0: An SCF program written in C
245
Written by too many people to mention here
247
------------------------------------------
248
label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
259
nuclear repulsion energy 6.0682984689667
260
first run, so defaulting to core-hamiltonian guess
262
level shift = 0.100000
264
level shifting will stop after 10 cycles
265
diis scale factor = 1.000000
266
iterations before extrapolation = 0
267
6 error matrices will be kept
269
keeping integrals in 92528 bytes of core
271
The lowest eigenvalue of the overlap matrix was 1.651711e-02
273
Using core guess to determine occupations
276
Symmetry block: A1 A2 B1 B2
280
reading integrals in the IWL format from files 33,35,36,37
282
5210 integrals written to file92 in 1 buffers
283
0 integrals written to file93 in 1 buffers
284
wrote 0 integrals to file92
286
iter total energy delta E delta P diiser
287
1 -35.1222670659 4.119057e+01 0.000000e+00 0.000000e+00
288
2 -38.0761988757 2.953932e+00 1.639865e-01 7.061900e-01
289
3 -38.9011380802 8.249392e-01 4.317486e-02 3.592252e-01
290
4 -38.9157987444 1.466066e-02 7.112049e-03 4.573374e-02
291
5 -38.9172166053 1.417861e-03 1.957828e-03 1.262018e-02
292
6 -38.9173678520 1.512467e-04 4.895604e-04 3.475644e-03
293
7 -38.9173783329 1.048086e-05 1.323730e-04 1.259240e-03
294
8 -38.9173786552 3.223361e-07 1.985184e-05 2.209099e-04
295
9 -38.9173786876 3.237454e-08 6.170093e-06 6.345573e-05
296
10 -38.9173786937 6.135807e-09 2.490129e-06 2.618416e-05
297
11 -38.9173786948 1.008409e-09 1.128789e-06 8.614163e-06
298
12 -38.9173786948 4.143885e-11 2.425072e-07 1.979178e-06
299
13 -38.9173786948 1.406875e-12 6.173241e-08 3.867729e-07
300
14 -38.9173786948 1.634248e-13 1.763631e-08 1.520704e-07
301
15 -38.9173786948 4.263256e-14 6.729625e-09 6.068479e-08
302
16 -38.9173786948 0.000000e+00 1.079162e-09 1.305094e-08
303
17 -38.9173786948 -1.421085e-14 4.048121e-10 3.115327e-09
304
18 -38.9173786948 0.000000e+00 1.483328e-10 1.792550e-09
305
19 -38.9173786948 -2.131628e-14 7.767968e-11 7.391943e-10
307
Orbital energies (a.u.):
309
Alpha Occupied orbitals
310
1A1 -11.279808 2A1 -0.948183 1B2 -0.574840
311
3A1 -0.492222 1B1 -0.413890
313
Alpha Unoccupied orbitals
314
4A1 0.199574 2B2 0.255473 3B2 0.587217
315
5A1 0.632444 2B1 0.650424 6A1 0.740599
316
4B2 0.855150 7A1 1.006855 1A2 1.182747
317
8A1 1.193228 3B1 1.244502 9A1 1.721416
318
5B2 1.726796 6B2 1.928609 4B1 1.997867
319
2A2 2.036720 10A1 2.315622 11A1 2.698261
322
Beta Occupied orbitals
323
1A1 -11.228970 2A1 -0.783471 1B2 -0.535233
325
Beta Unoccupied orbitals
326
3A1 0.105281 1B1 0.159004 4A1 0.221021
327
2B2 0.285269 3B2 0.620941 5A1 0.737973
328
2B1 0.822031 6A1 0.832333 4B2 0.906448
329
7A1 1.062089 1A2 1.257736 8A1 1.303650
330
3B1 1.383571 5B2 1.732543 9A1 1.810140
331
6B2 1.988311 4B1 2.039560 2A2 2.087798
332
10A1 2.350790 11A1 2.720421 7B2 2.769589
335
* SCF total energy = -38.917378694797
336
kinetic energy = 38.850894824901
337
nuc. attr. energy = -102.565631633956
338
elec. rep. energy = 24.797358114258
339
potential energy = -77.768273519697
340
virial theorem = 1.998291666291
341
wavefunction norm = 1.000000000000
342
<S^2> = 2.012101993625
343
******************************************************************************
344
SCF tstop called on orion.local
345
Fri Jun 20 16:19:31 2008
347
user time = 0.02 seconds = 0.00 minutes
348
system time = 0.00 seconds = 0.00 minutes
349
total time = 0 seconds = 0.00 minutes
350
******************************************************************************
351
TRANSQT tstart called on orion.local
352
Fri Jun 20 16:19:31 2008
355
**************************************************
356
* TRANSQT2: Program to transform integrals from *
357
* the SO basis to the MO basis. *
359
* Daniel, David, & Justin *
360
**************************************************
365
Wave function = CCSD_T
371
Delete TEI File = Yes
372
Memory (Mbytes) = 256.0
380
Number of active MOs = 24
382
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
383
----- ----- ------ ------ ------ ------ ------
389
Nuclear Rep. energy (chkpt) = 6.06829846896672
390
SCF energy (chkpt) = -38.91737869479653
392
Presorting SO-basis two-electron integrals.
393
Sorting File: SO Ints (pq,rs) nbuckets = 1
394
Frozen-core energy = 0.000000000000000
395
Starting AA/AB first half-transformation.
396
Sorting AA/AB half-transformed integrals.
397
Starting AA second half-transformation.
398
Starting AB second half-transformation.
399
Starting BB first half-transformation.
400
Sorting BB half-transformed integrals.
401
Starting BB second half-transformation.
402
Two-electron integral transformation complete.
403
******************************************************************************
404
TRANSQT tstop called on orion.local
405
Fri Jun 20 16:19:31 2008
407
user time = 0.09 seconds = 0.00 minutes
408
system time = 0.07 seconds = 0.00 minutes
409
total time = 0 seconds = 0.00 minutes
410
******************************************************************************
411
CCSORT tstart called on orion.local
412
Fri Jun 20 16:19:31 2008
415
**************************
419
**************************
424
Wave function = CCSD_T
427
Memory (Mbytes) = 256.0
439
Number of active MOs = 24
441
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
442
----- ----- ------ ------ ------ ------ ------
448
Nuclear Rep. energy (chkpt) = 6.06829846896672
449
SCF energy (chkpt) = -38.91737869479653
451
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
452
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
453
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
454
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
455
Total: 0.008 (MW) / 0.061 (MB)
457
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.027 (MB)
458
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.014 (MB)
459
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.018 (MB)
460
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.031 (MB)
461
Total: 0.011 (MW) / 0.090 (MB)
463
Size of irrep 0 of <Ab|Cd> integrals: 0.015 (MW) / 0.123 (MB)
464
Size of irrep 1 of <Ab|Cd> integrals: 0.006 (MW) / 0.046 (MB)
465
Size of irrep 2 of <Ab|Cd> integrals: 0.007 (MW) / 0.055 (MB)
466
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
467
Total: 0.041 (MW) / 0.332 (MB)
469
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
470
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
471
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
472
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
473
Total: 0.009 (MW) / 0.073 (MB)
475
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
476
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
477
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
478
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
479
Total: 0.008 (MW) / 0.060 (MB)
481
Size of irrep 0 of <Ia|Bc> integrals: 0.005 (MW) / 0.037 (MB)
482
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.010 (MB)
483
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.015 (MB)
484
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.027 (MB)
485
Total: 0.011 (MW) / 0.089 (MB)
487
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.022 (MB)
488
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.004 (MB)
489
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
490
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
491
Total: 0.006 (MW) / 0.050 (MB)
493
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB)
494
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
495
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
496
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
497
Total: 0.002 (MW) / 0.014 (MB)
500
Sorting File: A <IJ|KL> nbuckets = 1
501
Sorting File: B <AB|CD> nbuckets = 1
502
Sorting File: C <IA|JB> nbuckets = 1
503
Sorting File: D <IJ|AB> nbuckets = 1
504
Sorting File: E <AI|JK> nbuckets = 1
505
Sorting File: F <IA|BC> nbuckets = 1
506
Sorting File: F <AI|BC> nbuckets = 1
507
Sorting File: A <ij|kl> nbuckets = 1
508
Sorting File: B <ab|cd> nbuckets = 1
509
Sorting File: C <ia|jb> nbuckets = 1
510
Sorting File: D <ij|ab> nbuckets = 1
511
Sorting File: E <ai|jk> nbuckets = 1
512
Sorting File: F <ia|bc> nbuckets = 1
513
Sorting File: F <ai|bc> nbuckets = 1
514
Sorting File: A <Ij|Kl> nbuckets = 1
515
Sorting File: B <Ab|Cd> nbuckets = 1
516
Sorting File: C <Ia|Jb> nbuckets = 1
517
Sorting File: C <Ai|Bj> nbuckets = 1
518
Sorting File: D <Ij|Ab> nbuckets = 1
519
Sorting File: E <Ai|Jk> nbuckets = 1
520
Sorting File: E <Ij|Ka> nbuckets = 1
521
Sorting File: F <Ia|Bc> nbuckets = 1
522
Sorting File: F <aI|bC> nbuckets = 1
523
Sorting File: F <Ab|Ci> nbuckets = 1
524
Sorting File: F <Ai|Bc> nbuckets = 1
525
One-electron energy = -63.71473680905491
526
Two-electron (AA) energy = 5.37013803130590
527
Two-electron (BB) energy = 1.64169193186856
528
Two-electron (AB) energy = 11.71722968211716
529
Two-electron energy = 18.72905964529162
530
Frozen-core energy (transqt) = 0.00000000000000
531
Reference energy = -38.91737869479656
532
******************************************************************************
533
CCSORT tstop called on orion.local
534
Fri Jun 20 16:19:31 2008
536
user time = 0.13 seconds = 0.00 minutes
537
system time = 0.14 seconds = 0.00 minutes
538
total time = 0 seconds = 0.00 minutes
539
******************************************************************************
540
CCENERGY tstart called on orion.local
541
Fri Jun 20 16:19:31 2008
543
**************************
547
**************************
549
Nuclear Rep. energy (chkpt) = 6.068298468966722
550
SCF energy (chkpt) = -38.917378694796533
551
Reference energy (file100) = -38.917378694796561
555
Wave function = CCSD_T
557
Memory (Mbytes) = 256.0
559
Convergence = 1.0e-07
574
Solving CC Amplitude Equations
575
------------------------------
576
Iter Energy RMS T1Diag D1Diag New D1Diag
577
---- --------------------- --------- ---------- ---------- ----------
578
0 -0.095353980748937 0.000e+00 0.000000 0.000000 0.000000
579
1 -0.110266541554961 3.737e-02 0.005013 0.000000 0.000000
580
2 -0.114891350445652 1.453e-02 0.008836 0.000000 0.000000
581
3 -0.115324837511501 5.355e-03 0.010951 0.000000 0.000000
582
4 -0.115365470769592 1.590e-03 0.011467 0.000000 0.000000
583
5 -0.115363318638005 4.133e-04 0.011469 0.000000 0.000000
584
6 -0.115368448424658 1.485e-04 0.011447 0.000000 0.000000
585
7 -0.115368911480364 5.418e-05 0.011431 0.000000 0.000000
586
8 -0.115368686568771 1.449e-05 0.011427 0.000000 0.000000
587
9 -0.115368890969640 3.829e-06 0.011426 0.000000 0.000000
588
10 -0.115368892885811 1.230e-06 0.011426 0.000000 0.000000
589
11 -0.115368874807328 2.944e-07 0.011426 0.000000 0.000000
590
12 -0.115368877467814 7.396e-08 0.011426 0.000000 0.000000
592
Iterations converged.
595
Largest TIA Amplitudes:
607
Largest Tia Amplitudes:
619
Largest TIJAB Amplitudes:
620
3 2 10 1 -0.0308037382
621
4 3 8 2 -0.0236253276
622
3 2 11 4 0.0219460059
623
4 3 15 10 0.0209042516
624
4 3 13 10 0.0206618930
625
4 2 13 1 0.0197290042
626
4 2 15 1 0.0196745293
627
3 2 10 2 0.0173927176
628
4 2 14 4 -0.0154691818
629
4 2 14 2 -0.0154634286
631
Largest Tijab Amplitudes:
632
2 1 11 9 0.0103227606
633
2 1 16 1 0.0077371135
634
2 1 16 0 0.0077090188
635
2 1 16 3 0.0072993216
636
2 1 15 0 -0.0068600068
637
2 1 17 0 -0.0067733797
638
2 1 15 1 0.0066037841
639
2 1 17 4 0.0063165632
640
2 1 15 4 0.0061108819
641
2 1 12 9 0.0045929586
643
Largest TIjAb Amplitudes:
644
4 2 15 17 0.0339373948
645
4 2 13 15 0.0325022802
646
3 1 2 11 0.0318051313
647
4 2 13 17 0.0297797848
649
4 2 14 16 0.0279412298
650
3 2 10 17 -0.0258275139
651
2 1 4 0 -0.0257444556
652
4 2 15 15 0.0257199792
653
3 2 10 15 -0.0255216150
655
SCF energy (chkpt) = -38.917378694796533
656
Reference energy (file100) = -38.917378694796561
657
MP2 correlation energy = -0.095353980748937
658
* MP2 total energy = -39.012732675545500
659
CCSD correlation energy = -0.115368877467814
660
* CCSD total energy = -39.032747572264377
662
******************************************************************************
663
CCENERGY tstop called on orion.local
664
Fri Jun 20 16:19:33 2008
666
user time = 0.69 seconds = 0.01 minutes
667
system time = 0.62 seconds = 0.01 minutes
668
total time = 2 seconds = 0.03 minutes
669
******************************************************************************
670
CCTRIPLES tstart called on orion.local
671
Fri Jun 20 16:19:33 2008
673
**************************
677
**************************
680
Wave function = CCSD_T
683
Nuclear Rep. energy (chkpt) = 6.068298468966722
684
SCF energy (chkpt) = -38.917378694796533
685
Reference energy (file100) = -38.917378694796561
686
CCSD energy (file100) = -0.115368877467814
687
Total CCSD energy (file100) = -39.032747572264377
689
Number of ijk index combinations:
695
AAA (T) energy = -0.000061276857029
696
BBB (T) energy = -0.000000090297534
697
AAB (T) energy = -0.001395399977241
698
ABB (T) energy = -0.000381637110274
699
(T) energy = -0.001838404242078
700
* CCSD(T) total energy = -39.034585976506456
702
Computing (T) contributions to CC density...
703
E(T) AAA = -0.000061276857029
704
AAA contributions complete.
705
E(T) BBB = -0.000000090297534
706
BBB contributions complete.
707
E(T) AAB = -0.001395399977241
708
AAB contributions complete.
709
E(T) BBA = -0.000381637110274
710
BBA contributions complete.
712
******************************************************************************
713
CCTRIPLES tstop called on orion.local
714
Fri Jun 20 16:19:37 2008
716
user time = 2.44 seconds = 0.04 minutes
717
system time = 1.48 seconds = 0.02 minutes
718
total time = 4 seconds = 0.07 minutes
719
******************************************************************************
720
CCHBAR tstart called on orion.local
721
Fri Jun 20 16:19:37 2008
724
**************************
728
**************************
730
******************************************************************************
731
CCHBAR tstop called on orion.local
732
Fri Jun 20 16:19:38 2008
734
user time = 0.12 seconds = 0.00 minutes
735
system time = 0.14 seconds = 0.00 minutes
736
total time = 1 seconds = 0.02 minutes
737
******************************************************************************
738
CCLAMBDA tstart called on orion.local
739
Fri Jun 20 16:19:38 2008
742
**************************
744
**************************
747
Nuclear Rep. energy (chkpt) = 6.068298468966722
748
Reference (chkpt) = 2
749
SCF energy (chkpt) = -38.917378694796533
750
Reference energy (CC_INFO) = -38.917378694796561
755
Convergence = 1.0e-07
763
Paramaters for left-handed eigenvectors:
764
Irr Root Ground-State? EOM energy R0
765
1 0 0 Yes 0.0000000000 1.0000000000
766
Labels for eigenvector 1:
767
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
768
Symmetry of left-hand state: B1
769
Symmetry of left-hand eigenvector: A1
771
Solving Lambda Equations
772
------------------------
773
Iter PseudoEnergy or Norm RMS
774
---- --------------------- --------
775
0 -0.115336910868831 0.000e+00
776
1 -0.115852264867736 7.114e-03
777
2 -0.115879346171082 1.761e-03
778
3 -0.115907563094763 7.705e-04
779
4 -0.115926467877185 2.336e-04
780
5 -0.115929909294916 7.483e-05
781
6 -0.115929908888875 2.402e-05
782
7 -0.115930177191151 7.536e-06
783
8 -0.115930188416207 2.291e-06
784
9 -0.115930162401955 6.368e-07
785
10 -0.115930163523388 1.853e-07
786
11 -0.115930164419166 5.352e-08
788
Largest LIA Amplitudes:
800
Largest Lia Amplitudes:
812
Largest LIJAB Amplitudes:
813
3 2 10 1 -0.0309366334
814
4 3 8 2 -0.0239118135
815
3 2 11 4 0.0217832698
816
4 3 13 10 0.0214389408
817
4 3 15 10 0.0210279488
818
4 2 13 1 0.0206033831
819
4 2 15 1 0.0198315293
820
3 2 10 2 0.0175017030
821
4 2 14 2 -0.0158883053
822
4 2 14 4 -0.0155389716
824
Largest Lijab Amplitudes:
825
2 1 11 9 0.0105130904
826
2 1 16 0 0.0083240826
827
2 1 16 1 0.0081098825
828
2 1 15 0 -0.0080534959
829
2 1 16 3 0.0074459069
830
2 1 17 0 -0.0073526943
831
2 1 15 1 0.0072563308
832
2 1 17 4 0.0067098683
833
2 1 15 4 0.0064762822
834
2 1 12 9 0.0047623429
836
Largest LIjAb Amplitudes:
837
4 2 15 17 0.0342294964
838
4 2 13 15 0.0340257392
839
3 1 2 11 0.0329574873
840
4 2 13 17 0.0302099730
842
4 2 14 16 0.0280710810
843
3 2 10 15 -0.0264019490
844
2 1 4 0 -0.0263898192
845
4 2 15 15 0.0261039124
846
3 2 10 17 -0.0260837426
848
Iterations converged.
850
Overlap <L|e^T> = 0.94771001752
851
******************************************************************************
852
CCLAMBDA tstop called on orion.local
853
Fri Jun 20 16:19:39 2008
855
user time = 0.32 seconds = 0.01 minutes
856
system time = 0.29 seconds = 0.00 minutes
857
total time = 1 seconds = 0.02 minutes
858
******************************************************************************
859
CCDENSITY tstart called on orion.local
860
Fri Jun 20 16:19:39 2008
863
**************************
867
**************************
872
Wave function = CCSD_T
883
Nuclear Rep. energy (chkpt) = 6.068298468966722
884
SCF energy (chkpt) = -38.917378694796533
885
Reference energy (file100) = -38.917378694796561
886
CCSD energy (CC_INFO) = -0.115368877467814
887
(T) energy (CC_INFO) = -0.001838404242078
888
Total CCSD(T) energy(CC_INFO) = -39.034585976506456
891
Ground? State EOM Energy R0
892
Yes 0A1 0.0000000000 1.00000000
894
Energies re-computed from CC density:
895
-------------------------------------
896
One-electron energy = 0.147471223024629
897
IJKL energy = 0.028789187512391
898
IJKA energy = -0.000965755355074
899
IJAB energy = -0.228207681446657
900
IBJA energy = -0.093352963092268
901
CIAB energy = -0.004477425042211
902
ABCD energy = 0.033536131304292
903
Total two-electron energy = -0.264678506119527
904
CCSD(T) correlation energy = -0.117207283094898
905
Total CCSD(T) energy = -39.034585977891460
907
Energies re-computed from Fock-adjusted CC density:
908
---------------------------------------------------
909
One-electron energy = 0.092646632536522
910
IJKL energy = -0.357082355310638
911
IJKA energy = 0.009146616088593
912
IJAB energy = -0.228207681446657
913
IBJA energy = 0.337230798775611
914
CIAB energy = -0.004477425042211
915
ABCD energy = 0.033536131304292
916
Total two-electron energy = -0.209853915631010
917
CCSD(T) correlation energy = -0.117207283094488
918
Total CCSD(T) energy = -39.034585977891048
920
Energies re-computed from Mulliken density:
921
-------------------------------------------
922
One-electron energy = 0.092646632536522
923
IjKl energy = -0.197648383456573
924
IJKL energy = -0.114566804664903
925
ijkl energy = -0.044867167189163
926
IjKa+iJkA energy = 0.015110916241480
927
IJKA energy = -0.022938159456958
928
ijka energy = 0.016973859304071
929
IjAb energy = -0.174107154407689
930
IJAB energy = -0.041686083872922
931
ijab energy = -0.005082271191967
932
IBJA energy = 0.110070860662119
933
ibja energy = 0.050337211875810
934
iBjA+IbJa energy = 0.169490554263603
935
cIaB+CiAb energy = -0.003778486378608
936
CIAB energy = -0.000457850525442
937
ciab energy = -0.000241088138161
938
AbCd energy = 0.029344058353516
939
ABCD energy = 0.003855848844394
940
abcd energy = 0.000336224106382
941
Total two-electron energy = -0.209853915631011
942
CCSD(T) correlation energy = -0.117207283094488
943
Total CCSD(T) energy = -39.034585977891048
944
******************************************************************************
945
CCDENSITY tstop called on orion.local
946
Fri Jun 20 16:19:39 2008
948
user time = 0.27 seconds = 0.00 minutes
949
system time = 0.31 seconds = 0.01 minutes
950
total time = 0 seconds = 0.00 minutes
951
******************************************************************************
952
TRANSQT tstart called on orion.local
953
Fri Jun 20 16:19:39 2008
956
**************************************************
957
* TRANSQT: Program to transform integrals from *
958
* the SO basis to the MO basis. *
960
* Daniel, David, & Justin *
962
**************************************************
966
Wavefunction = CCSD_T
967
Reference orbitals = UHF
971
Delete Restricted Docc = No
973
Memory (Mbytes) = 256.0
986
Frozen Core OEI file = 35
988
Delete TEI source file = Yes
989
Add TPDM Ref Part = No
990
Do Bare OEI tranform = No
991
Do FZC OEI tranform = No
996
Print Sorted TE Ints = No
997
Print Sorted OE Ints = No
999
Check C Orthonormality = No
1004
Chkpt File Parameters:
1006
Number of irreps = 4
1010
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1011
----- ----- ----- ------ ------ ------ ------ ------
1017
Nuclear Repulsion Energy = 6.0682984690
1018
Total SCF Energy = -38.9173786948
1020
Pre-sorting AA two-particle density...
1023
Pre-sorting AB two-particle density...
1026
Beginning AA/AB twopdm transform...
1027
Sorting AA/AB half-transformed twopdm...
1028
Finished AA/AB half-transformation...
1030
Pre-sorting BB two-particle density...
1033
Beginning BB twopdm transform...
1034
Sorting BB half-transformed twopdm...
1035
Finished BB half-transformation...
1036
Starting final half-transformation...
1038
Sorting AO-basis twopdm...
1040
AA/AB/BB twopdm transformation finished.
1041
AO-basis twopdm written to file77.
1043
Transforming one-electron integrals...
1044
One-pdm and lagrangian written to file76.
1045
******************************************************************************
1046
TRANSQT tstop called on orion.local
1047
Fri Jun 20 16:19:40 2008
1049
user time = 0.21 seconds = 0.00 minutes
1050
system time = 0.12 seconds = 0.00 minutes
1051
total time = 1 seconds = 0.02 minutes
1052
******************************************************************************
1053
cints tstart called on orion.local
1054
Fri Jun 20 16:19:40 2008
1056
--------------------------------------------
1057
CINTS: An integrals program written in C
1058
Justin T. Fermann and Edward F. Valeev
1059
--------------------------------------------
1064
Integral tolerance = 1e-15
1065
Max. memory to use = 2500000 double words
1066
Number of threads = 1
1067
LIBINT's real type length = 64 bit
1069
-CALCULATION CONSTANTS:
1070
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
1072
Number of atomic orbitals = 25
1073
Number of symmetry orbitals = 24
1074
Maximum AM in the basis = 2
1076
-SYMMETRY INFORMATION;
1077
Computational point group = C2v
1078
Number of irreps = 4
1079
Rotational invariance condition satisfied.
1080
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
1084
-CCSD_T forces in the reference frame (a.u.):
1086
------ ----------------- ----------------- -----------------
1087
1 0.000000000000 0.000000000000 -0.034895546593
1088
2 0.000000000000 -0.015901630265 0.017447773296
1089
3 0.000000000000 0.015901630265 0.017447773296
1091
******************************************************************************
1092
cints tstop called on orion.local
1093
Fri Jun 20 16:19:40 2008
1095
user time = 0.30 seconds = 0.01 minutes
1096
system time = 0.01 seconds = 0.00 minutes
1097
total time = 0 seconds = 0.00 minutes
1099
------------------------------------------------------
1100
OPTKING: for internal coordinate optimizations
1101
------------------------------------------------------
1103
Cartesian geometry and possibly gradient in a.u. with masses
1104
6.0 12.00000000 -0.0000000000 -0.0000000000 -0.1735990917
1105
1.0 1.00782503 0.0000000000 1.6923007780 1.0335073221
1106
1.0 1.00782503 0.0000000000 -1.6923007780 1.0335073221
1107
0.0000000000 0.0000000000 -0.0348955466
1108
0.0000000000 -0.0159016303 0.0174477733
1109
0.0000000000 0.0159016303 0.0174477733
1111
Generating simple internals
1113
Searching for geometrical constraints...none found.
1115
Simple Internal Coordinates and Values
1117
(1 1 2) (1.10000000)
1118
(2 1 3) (1.10000000)
1120
(3 2 1 3) (109.00000000)
1122
Putting simple, possibly redundant, internal coordinates in intco.dat.
1124
** Taking normal optimization step. **
1126
Current CCSD_T energy before step -39.0345859765
1128
Taking geometry step number 1
1130
BuB^t Determinant: 2.095866e+00
1132
Generating empirical Hessian.
1134
Force Constants read from PSIF_OPTKING
1136
No Hessian update performed.
1138
Scaling displacements by 1.000000
1140
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
1141
Value Force Displacement New Value
1142
1 1.10000000 0.02318203 0.00442072 1.10442072
1143
2 1.10000000 0.02318203 0.00442072 1.10442072
1144
3 1.90240888 0.21241474 0.30451150 2.20692039
1145
MAX force: 0.2124147413 RMS force: 0.1240898005
1147
Back-transformation to cartesian coordinates...
1148
Iter RMS Delta(dx) RMS Delta(dq)
1149
2 0.072229452414 0.010507250612
1150
3 0.005754433860 0.000023224977
1151
4 0.000009450480 0.000000000185
1152
5 0.000000000101 0.000000000000
1153
Convergence to displaced geometry took 5 iterations.
1155
New Cartesian Geometry in a.u.
1156
6.0 0.0000000000 0.0000000000 -0.1352195183
1157
1.0 0.0000000000 1.8632611393 0.8050178197
1158
1.0 0.0000000000 -1.8632611393 0.8050178197
1160
Geometry written to chkpt
1162
******** OPTKING execution completed ********
1164
******************************************************************************
1165
cints tstart called on orion.local
1166
Fri Jun 20 16:19:40 2008
1168
--------------------------------------------
1169
CINTS: An integrals program written in C
1170
Justin T. Fermann and Edward F. Valeev
1171
--------------------------------------------
1176
Integral tolerance = 1e-15
1177
Max. memory to use = 2500000 double words
1178
Number of threads = 1
1179
LIBINT's real type length = 64 bit
1181
-CALCULATION CONSTANTS:
1182
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
1184
Number of atomic orbitals = 25
1185
Number of symmetry orbitals = 24
1186
Maximum AM in the basis = 2
1188
-SYMMETRY INFORMATION;
1189
Computational point group = C2v
1190
Number of irreps = 4
1192
Wrote 11412 two-electron integrals to IWL file 33
1194
******************************************************************************
1195
cints tstop called on orion.local
1196
Fri Jun 20 16:19:40 2008
1198
user time = 0.06 seconds = 0.00 minutes
1199
system time = 0.01 seconds = 0.00 minutes
1200
total time = 0 seconds = 0.00 minutes
1201
******************************************************************************
1202
SCF tstart called on orion.local
1203
Fri Jun 20 16:19:41 2008
1206
------------------------------------------
1208
CSCF3.0: An SCF program written in C
1210
Written by too many people to mention here
1212
------------------------------------------
1213
label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
1224
nuclear repulsion energy 6.0180821602584
1226
using old vector from file30 as initial guess
1227
energy from old vector: -38.91737869
1229
level shift = 0.100000
1231
level shifting will stop after 10 cycles
1232
diis scale factor = 1.000000
1233
iterations before extrapolation = 0
1234
6 error matrices will be kept
1236
keeping integrals in 92528 bytes of core
1238
The lowest eigenvalue of the overlap matrix was 1.802927e-02
1241
Reading Occupations from checkpoint file.
1243
Symmetry block: A1 A2 B1 B2
1247
reading integrals in the IWL format from files 33,35,36,37
1249
5210 integrals written to file92 in 1 buffers
1250
0 integrals written to file93 in 1 buffers
1251
wrote 0 integrals to file92
1253
iter total energy delta E delta P diiser
1254
1 -38.9235874757 4.494167e+01 0.000000e+00 0.000000e+00
1255
2 -38.9254902496 1.902774e-03 1.852388e-03 2.144286e-02
1256
3 -38.9257399529 2.497032e-04 6.508285e-04 5.714823e-03
1257
4 -38.9257726748 3.272190e-05 1.919546e-04 2.373313e-03
1258
5 -38.9257749140 2.239273e-06 5.129796e-05 6.007297e-04
1259
6 -38.9257750826 1.685904e-07 1.533875e-05 1.312551e-04
1260
7 -38.9257750904 7.784593e-09 3.999068e-06 2.474998e-05
1261
8 -38.9257750907 2.414851e-10 7.176863e-07 5.183070e-06
1262
9 -38.9257750907 2.765432e-11 1.930349e-07 1.660204e-06
1263
10 -38.9257750907 5.613288e-12 8.306135e-08 6.767412e-07
1264
11 -38.9257750907 4.121148e-13 2.573449e-08 1.229090e-07
1265
12 -38.9257750907 -2.131628e-14 4.372893e-09 2.570354e-08
1266
13 -38.9257750907 2.131628e-14 1.355479e-09 1.286077e-08
1267
14 -38.9257750907 -1.421085e-14 4.968748e-10 2.738478e-09
1268
15 -38.9257750907 -3.552714e-14 7.797011e-11 5.724275e-10
1270
Correcting phases of orbitals of spin type 0.
1272
Correcting phases of orbitals of spin type 1.
1274
Orbital energies (a.u.):
1276
Alpha Occupied orbitals
1277
1A1 -11.275057 2A1 -0.941672 1B2 -0.598069
1278
3A1 -0.460314 1B1 -0.409418
1280
Alpha Unoccupied orbitals
1281
4A1 0.196290 2B2 0.254328 5A1 0.611411
1282
3B2 0.642342 2B1 0.653567 6A1 0.680107
1283
4B2 0.873742 7A1 0.991576 1A2 1.160529
1284
8A1 1.258244 3B1 1.278539 5B2 1.588613
1285
9A1 1.712469 4B1 1.899293 6B2 2.016726
1286
2A2 2.122740 10A1 2.249074 7B2 2.712766
1289
Beta Occupied orbitals
1290
1A1 -11.225588 2A1 -0.769345 1B2 -0.563662
1292
Beta Unoccupied orbitals
1293
3A1 0.125141 1B1 0.159252 4A1 0.220914
1294
2B2 0.277799 5A1 0.662880 3B2 0.679784
1295
6A1 0.823104 2B1 0.824068 4B2 0.920426
1296
7A1 1.050411 1A2 1.233250 8A1 1.387434
1297
3B1 1.423768 5B2 1.601006 9A1 1.785482
1298
4B1 1.934184 6B2 2.071015 2A2 2.171272
1299
10A1 2.275017 7B2 2.733675 11A1 2.815900
1302
* SCF total energy = -38.925775090687
1303
kinetic energy = 38.829931399062
1304
nuc. attr. energy = -102.474520034266
1305
elec. rep. energy = 24.718813544518
1306
potential energy = -77.755706489748
1307
virial theorem = 1.997537783348
1308
wavefunction norm = 1.000000000000
1309
<S^2> = 2.014479903870
1310
******************************************************************************
1311
SCF tstop called on orion.local
1312
Fri Jun 20 16:19:41 2008
1314
user time = 0.03 seconds = 0.00 minutes
1315
system time = 0.01 seconds = 0.00 minutes
1316
total time = 0 seconds = 0.00 minutes
1317
******************************************************************************
1318
TRANSQT tstart called on orion.local
1319
Fri Jun 20 16:19:41 2008
1322
**************************************************
1323
* TRANSQT2: Program to transform integrals from *
1324
* the SO basis to the MO basis. *
1326
* Daniel, David, & Justin *
1327
**************************************************
1332
Wave function = CCSD_T
1338
Delete TEI File = Yes
1339
Memory (Mbytes) = 256.0
1343
--------------------
1344
Number of irreps = 4
1347
Number of active MOs = 24
1349
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
1350
----- ----- ------ ------ ------ ------ ------
1356
Nuclear Rep. energy (chkpt) = 6.01808216025839
1357
SCF energy (chkpt) = -38.92577509068673
1359
Presorting SO-basis two-electron integrals.
1360
Sorting File: SO Ints (pq,rs) nbuckets = 1
1361
Frozen-core energy = 0.000000000000000
1362
Starting AA/AB first half-transformation.
1363
Sorting AA/AB half-transformed integrals.
1364
Starting AA second half-transformation.
1365
Starting AB second half-transformation.
1366
Starting BB first half-transformation.
1367
Sorting BB half-transformed integrals.
1368
Starting BB second half-transformation.
1369
Two-electron integral transformation complete.
1370
******************************************************************************
1371
TRANSQT tstop called on orion.local
1372
Fri Jun 20 16:19:41 2008
1374
user time = 0.08 seconds = 0.00 minutes
1375
system time = 0.06 seconds = 0.00 minutes
1376
total time = 0 seconds = 0.00 minutes
1377
******************************************************************************
1378
CCSORT tstart called on orion.local
1379
Fri Jun 20 16:19:41 2008
1382
**************************
1386
**************************
1391
Wave function = CCSD_T
1394
Memory (Mbytes) = 256.0
1403
--------------------
1404
Number of irreps = 4
1406
Number of active MOs = 24
1408
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1409
----- ----- ------ ------ ------ ------ ------
1415
Nuclear Rep. energy (chkpt) = 6.01808216025839
1416
SCF energy (chkpt) = -38.92577509068673
1418
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
1419
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
1420
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
1421
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
1422
Total: 0.008 (MW) / 0.061 (MB)
1424
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.027 (MB)
1425
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.014 (MB)
1426
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.018 (MB)
1427
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.031 (MB)
1428
Total: 0.011 (MW) / 0.090 (MB)
1430
Size of irrep 0 of <Ab|Cd> integrals: 0.015 (MW) / 0.123 (MB)
1431
Size of irrep 1 of <Ab|Cd> integrals: 0.006 (MW) / 0.046 (MB)
1432
Size of irrep 2 of <Ab|Cd> integrals: 0.007 (MW) / 0.055 (MB)
1433
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
1434
Total: 0.041 (MW) / 0.332 (MB)
1436
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
1437
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
1438
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
1439
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
1440
Total: 0.009 (MW) / 0.073 (MB)
1442
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
1443
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
1444
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
1445
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
1446
Total: 0.008 (MW) / 0.060 (MB)
1448
Size of irrep 0 of <Ia|Bc> integrals: 0.005 (MW) / 0.037 (MB)
1449
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.010 (MB)
1450
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.015 (MB)
1451
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.027 (MB)
1452
Total: 0.011 (MW) / 0.089 (MB)
1454
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.022 (MB)
1455
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.004 (MB)
1456
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
1457
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
1458
Total: 0.006 (MW) / 0.050 (MB)
1460
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB)
1461
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
1462
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
1463
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
1464
Total: 0.002 (MW) / 0.014 (MB)
1467
Sorting File: A <IJ|KL> nbuckets = 1
1468
Sorting File: B <AB|CD> nbuckets = 1
1469
Sorting File: C <IA|JB> nbuckets = 1
1470
Sorting File: D <IJ|AB> nbuckets = 1
1471
Sorting File: E <AI|JK> nbuckets = 1
1472
Sorting File: F <IA|BC> nbuckets = 1
1473
Sorting File: F <AI|BC> nbuckets = 1
1474
Sorting File: A <ij|kl> nbuckets = 1
1475
Sorting File: B <ab|cd> nbuckets = 1
1476
Sorting File: C <ia|jb> nbuckets = 1
1477
Sorting File: D <ij|ab> nbuckets = 1
1478
Sorting File: E <ai|jk> nbuckets = 1
1479
Sorting File: F <ia|bc> nbuckets = 1
1480
Sorting File: F <ai|bc> nbuckets = 1
1481
Sorting File: A <Ij|Kl> nbuckets = 1
1482
Sorting File: B <Ab|Cd> nbuckets = 1
1483
Sorting File: C <Ia|Jb> nbuckets = 1
1484
Sorting File: C <Ai|Bj> nbuckets = 1
1485
Sorting File: D <Ij|Ab> nbuckets = 1
1486
Sorting File: E <Ai|Jk> nbuckets = 1
1487
Sorting File: E <Ij|Ka> nbuckets = 1
1488
Sorting File: F <Ia|Bc> nbuckets = 1
1489
Sorting File: F <aI|bC> nbuckets = 1
1490
Sorting File: F <Ab|Ci> nbuckets = 1
1491
Sorting File: F <Ai|Bc> nbuckets = 1
1492
One-electron energy = -63.64458863520448
1493
Two-electron (AA) energy = 5.36568508117082
1494
Two-electron (BB) energy = 1.63060788439959
1495
Two-electron (AB) energy = 11.70443841868892
1496
Two-electron energy = 18.70073138425933
1497
Frozen-core energy (transqt) = 0.00000000000000
1498
Reference energy = -38.92577509068675
1499
******************************************************************************
1500
CCSORT tstop called on orion.local
1501
Fri Jun 20 16:19:41 2008
1503
user time = 0.14 seconds = 0.00 minutes
1504
system time = 0.14 seconds = 0.00 minutes
1505
total time = 0 seconds = 0.00 minutes
1506
******************************************************************************
1507
CCENERGY tstart called on orion.local
1508
Fri Jun 20 16:19:41 2008
1510
**************************
1514
**************************
1516
Nuclear Rep. energy (chkpt) = 6.018082160258393
1517
SCF energy (chkpt) = -38.925775090686727
1518
Reference energy (file100) = -38.925775090686749
1522
Wave function = CCSD_T
1524
Memory (Mbytes) = 256.0
1526
Convergence = 1.0e-07
1535
# Amps to Print = 10
1536
Print MP2 Amps? = No
1537
Analyze T2 Amps = No
1538
Print Pair Ener = No
1541
Using old T1 amplitudes.
1542
Using old T2 amplitudes.
1543
Solving CC Amplitude Equations
1544
------------------------------
1545
Iter Energy RMS T1Diag D1Diag New D1Diag
1546
---- --------------------- --------- ---------- ---------- ----------
1547
0 -0.110190311444846 0.000e+00 0.011426 0.000000 0.000000
1548
1 -0.114625810702866 5.347e-02 0.010640 0.000000 0.000000
1549
2 -0.115448490070085 1.344e-02 0.010662 0.000000 0.000000
1550
3 -0.115525274802776 2.973e-03 0.010913 0.000000 0.000000
1551
4 -0.115545115330202 8.916e-04 0.011087 0.000000 0.000000
1552
5 -0.115554940542420 2.655e-04 0.011161 0.000000 0.000000
1553
6 -0.115555365583927 8.148e-05 0.011184 0.000000 0.000000
1554
7 -0.115555247163889 2.240e-05 0.011188 0.000000 0.000000
1555
8 -0.115555165430606 5.659e-06 0.011188 0.000000 0.000000
1556
9 -0.115555111718628 1.698e-06 0.011188 0.000000 0.000000
1557
10 -0.115555070602523 6.628e-07 0.011188 0.000000 0.000000
1558
11 -0.115555059967942 2.268e-07 0.011188 0.000000 0.000000
1559
12 -0.115555059249485 7.614e-08 0.011188 0.000000 0.000000
1561
Iterations converged.
1564
Largest TIA Amplitudes:
1576
Largest Tia Amplitudes:
1588
Largest TIJAB Amplitudes:
1589
3 2 10 2 0.0311923360
1590
3 2 11 4 0.0242895084
1591
4 3 15 10 0.0207421315
1592
4 3 13 10 0.0207284390
1593
4 3 8 1 -0.0195806868
1594
3 2 10 1 -0.0191834376
1595
4 2 13 1 0.0191154382
1596
4 2 15 1 0.0184626372
1597
4 2 14 2 -0.0169350137
1598
4 3 8 2 -0.0163230609
1600
Largest Tijab Amplitudes:
1601
2 1 11 9 0.0101911924
1602
2 1 16 0 0.0071014757
1603
2 1 15 1 0.0069290997
1604
2 1 16 1 0.0068298955
1605
2 1 17 0 -0.0065409880
1606
2 1 17 4 0.0062497796
1607
2 1 15 4 0.0061777273
1608
2 1 15 0 -0.0059325520
1609
2 1 16 3 0.0051651361
1610
2 1 12 9 0.0044353992
1612
Largest TIjAb Amplitudes:
1613
4 2 15 17 0.0343536793
1614
4 2 1 2 0.0316437935
1615
4 2 13 15 0.0282141904
1616
3 1 0 11 0.0277802159
1617
2 1 4 0 -0.0267651883
1618
4 2 13 17 0.0265269867
1619
2 1 11 11 -0.0260553661
1620
3 1 1 11 0.0257933036
1621
4 2 2 2 0.0257009191
1622
3 2 10 17 -0.0256323433
1624
SCF energy (chkpt) = -38.925775090686727
1625
Reference energy (file100) = -38.925775090686749
1626
MP2 correlation energy = -0.095341306237743
1627
* MP2 total energy = -39.021116396924491
1628
CCSD correlation energy = -0.115555059249485
1629
* CCSD total energy = -39.041330149936236
1631
******************************************************************************
1632
CCENERGY tstop called on orion.local
1633
Fri Jun 20 16:19:45 2008
1635
user time = 0.81 seconds = 0.01 minutes
1636
system time = 0.77 seconds = 0.01 minutes
1637
total time = 4 seconds = 0.07 minutes
1638
******************************************************************************
1639
CCTRIPLES tstart called on orion.local
1640
Fri Jun 20 16:19:45 2008
1642
**************************
1646
**************************
1649
Wave function = CCSD_T
1652
Nuclear Rep. energy (chkpt) = 6.018082160258393
1653
SCF energy (chkpt) = -38.925775090686727
1654
Reference energy (file100) = -38.925775090686749
1655
CCSD energy (file100) = -0.115555059249485
1656
Total CCSD energy (file100) = -39.041330149936236
1658
Number of ijk index combinations:
1664
AAA (T) energy = -0.000063060046759
1665
BBB (T) energy = -0.000000075476585
1666
AAB (T) energy = -0.001388241260563
1667
ABB (T) energy = -0.000364370304364
1668
(T) energy = -0.001815747088270
1669
* CCSD(T) total energy = -39.043145897024502
1671
Computing (T) contributions to CC density...
1672
E(T) AAA = -0.000063060046759
1673
AAA contributions complete.
1674
E(T) BBB = -0.000000075476585
1675
BBB contributions complete.
1676
E(T) AAB = -0.001388241260563
1677
AAB contributions complete.
1678
E(T) BBA = -0.000364370304364
1679
BBA contributions complete.
1681
******************************************************************************
1682
CCTRIPLES tstop called on orion.local
1683
Fri Jun 20 16:19:50 2008
1685
user time = 2.65 seconds = 0.04 minutes
1686
system time = 1.62 seconds = 0.03 minutes
1687
total time = 5 seconds = 0.08 minutes
1688
******************************************************************************
1689
CCHBAR tstart called on orion.local
1690
Fri Jun 20 16:19:50 2008
1693
**************************
1697
**************************
1699
******************************************************************************
1700
CCHBAR tstop called on orion.local
1701
Fri Jun 20 16:19:50 2008
1703
user time = 0.13 seconds = 0.00 minutes
1704
system time = 0.14 seconds = 0.00 minutes
1705
total time = 0 seconds = 0.00 minutes
1706
******************************************************************************
1707
CCLAMBDA tstart called on orion.local
1708
Fri Jun 20 16:19:50 2008
1711
**************************
1713
**************************
1716
Nuclear Rep. energy (chkpt) = 6.018082160258393
1717
Reference (chkpt) = 2
1718
SCF energy (chkpt) = -38.925775090686727
1719
Reference energy (CC_INFO) = -38.925775090686749
1724
Convergence = 1.0e-07
1732
Paramaters for left-handed eigenvectors:
1733
Irr Root Ground-State? EOM energy R0
1734
1 0 0 Yes 0.0000000000 1.0000000000
1735
Labels for eigenvector 1:
1736
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
1737
Symmetry of left-hand state: B1
1738
Symmetry of left-hand eigenvector: A1
1739
Using old L1 amplitudes.
1740
Using old L2 amplitudes.
1742
Solving Lambda Equations
1743
------------------------
1744
Iter PseudoEnergy or Norm RMS
1745
---- --------------------- --------
1746
0 -0.110756295591649 0.000e+00
1747
1 -0.115016096041486 5.223e-02
1748
2 -0.115978244034957 1.414e-02
1749
3 -0.116031895027263 3.057e-03
1750
4 -0.116045790343409 8.865e-04
1751
5 -0.116056160447232 2.737e-04
1752
6 -0.116056595288939 8.591e-05
1753
7 -0.116056445972655 2.379e-05
1754
8 -0.116056414270956 6.214e-06
1755
9 -0.116056360469894 1.840e-06
1756
10 -0.116056324541327 6.622e-07
1757
11 -0.116056314739467 2.497e-07
1758
12 -0.116056314324453 8.733e-08
1760
Largest LIA Amplitudes:
1772
Largest Lia Amplitudes:
1784
Largest LIJAB Amplitudes:
1785
3 2 10 2 0.0312970864
1786
3 2 11 4 0.0240112083
1787
4 3 13 10 0.0215142635
1788
4 3 15 10 0.0209318300
1789
4 2 13 1 0.0200823402
1790
4 3 8 1 -0.0198898800
1791
3 2 10 1 -0.0192114245
1792
4 2 15 1 0.0186056462
1793
4 2 14 2 -0.0172331050
1794
4 3 8 2 -0.0165158412
1796
Largest Lijab Amplitudes:
1797
2 1 11 9 0.0103756842
1798
2 1 15 1 0.0076605110
1799
2 1 16 0 0.0076240908
1800
2 1 16 1 0.0071278896
1801
2 1 17 0 -0.0070731744
1802
2 1 15 0 -0.0069089949
1803
2 1 17 4 0.0066501758
1804
2 1 15 4 0.0065747048
1805
2 1 16 3 0.0053088144
1806
2 1 12 9 0.0046081263
1808
Largest LIjAb Amplitudes:
1809
4 2 15 17 0.0345759374
1810
4 2 1 2 0.0322391217
1811
3 1 0 11 0.0299622550
1812
4 2 13 15 0.0294827387
1813
2 1 4 0 -0.0272617150
1814
4 2 13 17 0.0268417091
1815
3 1 1 11 0.0267978691
1816
2 1 11 11 -0.0262293652
1817
3 2 10 15 -0.0261717120
1818
4 2 2 2 0.0260776123
1820
Iterations converged.
1822
Overlap <L|e^T> = 0.94762144082
1823
******************************************************************************
1824
CCLAMBDA tstop called on orion.local
1825
Fri Jun 20 16:19:51 2008
1827
user time = 0.35 seconds = 0.01 minutes
1828
system time = 0.32 seconds = 0.01 minutes
1829
total time = 1 seconds = 0.02 minutes
1830
******************************************************************************
1831
CCDENSITY tstart called on orion.local
1832
Fri Jun 20 16:19:51 2008
1835
**************************
1839
**************************
1844
Wave function = CCSD_T
1855
Nuclear Rep. energy (chkpt) = 6.018082160258393
1856
SCF energy (chkpt) = -38.925775090686727
1857
Reference energy (file100) = -38.925775090686749
1858
CCSD energy (CC_INFO) = -0.115555059249485
1859
(T) energy (CC_INFO) = -0.001815747088270
1860
Total CCSD(T) energy(CC_INFO) = -39.043145897024509
1861
Number of States = 1
1863
Ground? State EOM Energy R0
1864
Yes 0A1 0.0000000000 1.00000000
1866
Energies re-computed from CC density:
1867
-------------------------------------
1868
One-electron energy = 0.147886905154344
1869
IJKL energy = 0.028796773319682
1870
IJKA energy = -0.001030420498822
1871
IJAB energy = -0.228503767948511
1872
IBJA energy = -0.093711018493610
1873
CIAB energy = -0.004381580337885
1874
ABCD energy = 0.033572304615555
1875
Total two-electron energy = -0.265257709343592
1876
CCSD(T) correlation energy = -0.117370804189248
1877
Total CCSD(T) energy = -39.043145894875998
1879
Energies re-computed from Fock-adjusted CC density:
1880
---------------------------------------------------
1881
One-electron energy = 0.092915861512500
1882
IJKL energy = -0.356932113990850
1883
IJKA energy = 0.009313827186230
1884
IJAB energy = -0.228503767948511
1885
IBJA energy = 0.336644664773575
1886
CIAB energy = -0.004381580337885
1887
ABCD energy = 0.033572304615555
1888
Total two-electron energy = -0.210286665701888
1889
CCSD(T) correlation energy = -0.117370804189388
1890
Total CCSD(T) energy = -39.043145894876133
1892
Energies re-computed from Mulliken density:
1893
-------------------------------------------
1894
One-electron energy = 0.092915861512500
1895
IjKl energy = -0.197453644335876
1896
IJKL energy = -0.115238982616335
1897
ijkl energy = -0.044239487038639
1898
IjKa+iJkA energy = 0.014680617722750
1899
IJKA energy = -0.022884116815627
1900
ijka energy = 0.017517326279107
1901
IjAb energy = -0.174333646670180
1902
IJAB energy = -0.042193461678865
1903
ijab energy = -0.004783011099524
1904
IBJA energy = 0.110243819913282
1905
ibja energy = 0.050099871679632
1906
iBjA+IbJa energy = 0.169107324680720
1907
cIaB+CiAb energy = -0.003690398075295
1908
CIAB energy = -0.000437089563751
1909
ciab energy = -0.000254092698839
1910
AbCd energy = 0.029346177705173
1911
ABCD energy = 0.003923467338247
1912
abcd energy = 0.000302659572135
1913
Total two-electron energy = -0.210286665701887
1914
CCSD(T) correlation energy = -0.117370804189387
1915
Total CCSD(T) energy = -39.043145894876133
1916
******************************************************************************
1917
CCDENSITY tstop called on orion.local
1918
Fri Jun 20 16:19:52 2008
1920
user time = 0.24 seconds = 0.00 minutes
1921
system time = 0.27 seconds = 0.00 minutes
1922
total time = 1 seconds = 0.02 minutes
1923
******************************************************************************
1924
TRANSQT tstart called on orion.local
1925
Fri Jun 20 16:19:52 2008
1928
**************************************************
1929
* TRANSQT: Program to transform integrals from *
1930
* the SO basis to the MO basis. *
1932
* Daniel, David, & Justin *
1934
**************************************************
1938
Wavefunction = CCSD_T
1939
Reference orbitals = UHF
1943
Delete Restricted Docc = No
1945
Memory (Mbytes) = 256.0
1947
First Tmp File = 150
1949
Source TEI File = 74
1958
Frozen Core OEI file = 35
1959
Sorted TEI file = 72
1960
Delete TEI source file = Yes
1961
Add TPDM Ref Part = No
1962
Do Bare OEI tranform = No
1963
Do FZC OEI tranform = No
1968
Print Sorted TE Ints = No
1969
Print Sorted OE Ints = No
1971
Check C Orthonormality = No
1976
Chkpt File Parameters:
1978
Number of irreps = 4
1982
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
1983
----- ----- ----- ------ ------ ------ ------ ------
1989
Nuclear Repulsion Energy = 6.0180821603
1990
Total SCF Energy = -38.9257750907
1992
Pre-sorting AA two-particle density...
1995
Pre-sorting AB two-particle density...
1998
Beginning AA/AB twopdm transform...
1999
Sorting AA/AB half-transformed twopdm...
2000
Finished AA/AB half-transformation...
2002
Pre-sorting BB two-particle density...
2005
Beginning BB twopdm transform...
2006
Sorting BB half-transformed twopdm...
2007
Finished BB half-transformation...
2008
Starting final half-transformation...
2010
Sorting AO-basis twopdm...
2012
AA/AB/BB twopdm transformation finished.
2013
AO-basis twopdm written to file77.
2015
Transforming one-electron integrals...
2016
One-pdm and lagrangian written to file76.
2017
******************************************************************************
2018
TRANSQT tstop called on orion.local
2019
Fri Jun 20 16:19:53 2008
2021
user time = 0.22 seconds = 0.00 minutes
2022
system time = 0.11 seconds = 0.00 minutes
2023
total time = 1 seconds = 0.02 minutes
2024
******************************************************************************
2025
cints tstart called on orion.local
2026
Fri Jun 20 16:19:53 2008
2028
--------------------------------------------
2029
CINTS: An integrals program written in C
2030
Justin T. Fermann and Edward F. Valeev
2031
--------------------------------------------
2036
Integral tolerance = 1e-15
2037
Max. memory to use = 2500000 double words
2038
Number of threads = 1
2039
LIBINT's real type length = 64 bit
2041
-CALCULATION CONSTANTS:
2042
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
2044
Number of atomic orbitals = 25
2045
Number of symmetry orbitals = 24
2046
Maximum AM in the basis = 2
2048
-SYMMETRY INFORMATION;
2049
Computational point group = C2v
2050
Number of irreps = 4
2051
Rotational invariance condition satisfied.
2052
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
2056
-CCSD_T forces in the reference frame (a.u.):
2058
------ ----------------- ----------------- -----------------
2059
1 0.000000000000 0.000000000000 -0.012849392326
2060
2 0.000000000000 0.002535126290 0.006424696163
2061
3 0.000000000000 -0.002535126290 0.006424696163
2063
******************************************************************************
2064
cints tstop called on orion.local
2065
Fri Jun 20 16:19:53 2008
2067
user time = 0.27 seconds = 0.00 minutes
2068
system time = 0.01 seconds = 0.00 minutes
2069
total time = 0 seconds = 0.00 minutes
2071
------------------------------------------------------
2072
OPTKING: for internal coordinate optimizations
2073
------------------------------------------------------
2075
Cartesian geometry and possibly gradient in a.u. with masses
2076
6.0 12.00000000 0.0000000000 0.0000000000 -0.1352195183
2077
1.0 1.00782503 0.0000000000 1.8632611393 0.8050178197
2078
1.0 1.00782503 0.0000000000 -1.8632611393 0.8050178197
2079
0.0000000000 0.0000000000 -0.0128493923
2080
0.0000000000 0.0025351263 0.0064246962
2081
0.0000000000 -0.0025351263 0.0064246962
2083
Searching for geometrical constraints...none found.
2085
Simple Internal Coordinates and Values
2087
(1 1 2) (1.10442072)
2088
(2 1 3) (1.10442072)
2090
(3 2 1 3) (126.44722384)
2092
** Taking normal optimization step. **
2094
Current CCSD_T energy before step -39.0431458970
2096
Taking geometry step number 2
2098
BuB^t Determinant: 2.121311e+00
2100
Force Constants read from PSIF_OPTKING
2102
Performing BFGS update with previous 1 gradient(s).
2104
Scaling displacements by 1.000000
2106
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
2107
Value Force Displacement New Value
2108
1 1.10442072 -0.04249266 -0.00970824 1.09471248
2109
2 1.10442072 -0.04249266 -0.00970824 1.09471248
2110
3 2.20692039 0.04179802 0.07987174 2.28679213
2111
MAX force: 0.0424926572 RMS force: 0.0422623817
2113
Back-transformation to cartesian coordinates...
2114
Iter RMS Delta(dx) RMS Delta(dq)
2115
2 0.018549792808 0.000820479099
2116
3 0.000452423819 0.000000315274
2117
4 0.000000123529 0.000000000000
2118
5 0.000000000000 0.000000000000
2119
Convergence to displaced geometry took 5 iterations.
2121
New Cartesian Geometry in a.u.
2122
6.0 0.0000000000 0.0000000000 -0.1233195577
2123
1.0 0.0000000000 1.8826190843 0.7341724235
2124
1.0 0.0000000000 -1.8826190843 0.7341724235
2126
Geometry written to chkpt
2128
******** OPTKING execution completed ********
2130
******************************************************************************
2131
cints tstart called on orion.local
2132
Fri Jun 20 16:19:53 2008
2134
--------------------------------------------
2135
CINTS: An integrals program written in C
2136
Justin T. Fermann and Edward F. Valeev
2137
--------------------------------------------
2142
Integral tolerance = 1e-15
2143
Max. memory to use = 2500000 double words
2144
Number of threads = 1
2145
LIBINT's real type length = 64 bit
2147
-CALCULATION CONSTANTS:
2148
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
2150
Number of atomic orbitals = 25
2151
Number of symmetry orbitals = 24
2152
Maximum AM in the basis = 2
2154
-SYMMETRY INFORMATION;
2155
Computational point group = C2v
2156
Number of irreps = 4
2158
Wrote 11412 two-electron integrals to IWL file 33
2160
******************************************************************************
2161
cints tstop called on orion.local
2162
Fri Jun 20 16:19:53 2008
2164
user time = 0.07 seconds = 0.00 minutes
2165
system time = 0.01 seconds = 0.00 minutes
2166
total time = 0 seconds = 0.00 minutes
2167
******************************************************************************
2168
SCF tstart called on orion.local
2169
Fri Jun 20 16:19:53 2008
2172
------------------------------------------
2174
CSCF3.0: An SCF program written in C
2176
Written by too many people to mention here
2178
------------------------------------------
2179
label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
2190
nuclear repulsion energy 6.0663132914659
2192
using old vector from file30 as initial guess
2193
energy from old vector: -38.92577509
2195
level shift = 0.100000
2197
level shifting will stop after 10 cycles
2198
diis scale factor = 1.000000
2199
iterations before extrapolation = 0
2200
6 error matrices will be kept
2202
keeping integrals in 92528 bytes of core
2204
The lowest eigenvalue of the overlap matrix was 1.815782e-02
2207
Reading Occupations from checkpoint file.
2209
Symmetry block: A1 A2 B1 B2
2213
reading integrals in the IWL format from files 33,35,36,37
2215
5210 integrals written to file92 in 1 buffers
2216
0 integrals written to file93 in 1 buffers
2217
wrote 0 integrals to file92
2219
iter total energy delta E delta P diiser
2220
1 -38.9263725143 4.499269e+01 0.000000e+00 0.000000e+00
2221
2 -38.9265455573 1.730431e-04 5.618768e-04 6.112979e-03
2222
3 -38.9265702280 2.467068e-05 2.041411e-04 1.413378e-03
2223
4 -38.9265735988 3.370772e-06 5.945119e-05 6.124953e-04
2224
5 -38.9265741681 5.693576e-07 3.037058e-05 2.354734e-04
2225
6 -38.9265742029 3.477604e-08 6.697855e-06 4.897315e-05
2226
7 -38.9265742064 3.458894e-09 2.215957e-06 1.891914e-05
2227
8 -38.9265742067 3.649632e-10 7.167950e-07 5.335648e-06
2228
9 -38.9265742068 4.223466e-11 2.341829e-07 1.800359e-06
2229
10 -38.9265742068 1.143974e-12 4.427923e-08 2.833745e-07
2230
11 -38.9265742068 3.552714e-14 8.014306e-09 6.325820e-08
2231
12 -38.9265742068 -7.105427e-15 2.115088e-09 1.516565e-08
2232
13 -38.9265742068 2.131628e-14 8.185202e-10 7.988023e-09
2233
14 -38.9265742068 -1.421085e-14 2.419249e-10 1.449628e-09
2234
15 -38.9265742068 -1.421085e-14 6.550524e-11 6.064888e-10
2236
Correcting phases of orbitals of spin type 0.
2238
Correcting phases of orbitals of spin type 1.
2240
Orbital energies (a.u.):
2242
Alpha Occupied orbitals
2243
1A1 -11.271653 2A1 -0.943318 1B2 -0.606456
2244
3A1 -0.452719 1B1 -0.408156
2246
Alpha Unoccupied orbitals
2247
4A1 0.196345 2B2 0.254830 5A1 0.600910
2248
2B1 0.654467 3B2 0.661728 6A1 0.675288
2249
4B2 0.885689 7A1 0.990325 1A2 1.157411
2250
8A1 1.273107 3B1 1.288113 5B2 1.559945
2251
9A1 1.718188 4B1 1.880590 6B2 2.057005
2252
2A2 2.155664 10A1 2.230732 7B2 2.730144
2255
Beta Occupied orbitals
2256
1A1 -11.222556 2A1 -0.769970 1B2 -0.573463
2258
Beta Unoccupied orbitals
2259
3A1 0.130845 1B1 0.159329 4A1 0.221445
2260
2B2 0.276091 5A1 0.647945 3B2 0.699884
2261
6A1 0.823408 2B1 0.824357 4B2 0.931372
2262
7A1 1.050133 1A2 1.230072 8A1 1.407894
2263
3B1 1.435970 5B2 1.574477 9A1 1.785070
2264
4B1 1.913446 6B2 2.109610 2A2 2.203049
2265
10A1 2.256236 7B2 2.749572 11A1 2.886118
2268
* SCF total energy = -38.926574206792
2269
kinetic energy = 38.853182547848
2270
nuc. attr. energy = -102.590666652010
2271
elec. rep. energy = 24.810909897370
2272
potential energy = -77.779756754640
2273
virial theorem = 1.998114612949
2274
wavefunction norm = 1.000000000000
2275
<S^2> = 2.015466544475
2276
******************************************************************************
2277
SCF tstop called on orion.local
2278
Fri Jun 20 16:19:53 2008
2280
user time = 0.03 seconds = 0.00 minutes
2281
system time = 0.01 seconds = 0.00 minutes
2282
total time = 0 seconds = 0.00 minutes
2283
******************************************************************************
2284
TRANSQT tstart called on orion.local
2285
Fri Jun 20 16:19:53 2008
2288
**************************************************
2289
* TRANSQT2: Program to transform integrals from *
2290
* the SO basis to the MO basis. *
2292
* Daniel, David, & Justin *
2293
**************************************************
2298
Wave function = CCSD_T
2304
Delete TEI File = Yes
2305
Memory (Mbytes) = 256.0
2309
--------------------
2310
Number of irreps = 4
2313
Number of active MOs = 24
2315
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
2316
----- ----- ------ ------ ------ ------ ------
2322
Nuclear Rep. energy (chkpt) = 6.06631329146588
2323
SCF energy (chkpt) = -38.92657420679195
2325
Presorting SO-basis two-electron integrals.
2326
Sorting File: SO Ints (pq,rs) nbuckets = 1
2327
Frozen-core energy = 0.000000000000000
2328
Starting AA/AB first half-transformation.
2329
Sorting AA/AB half-transformed integrals.
2330
Starting AA second half-transformation.
2331
Starting AB second half-transformation.
2332
Starting BB first half-transformation.
2333
Sorting BB half-transformed integrals.
2334
Starting BB second half-transformation.
2335
Two-electron integral transformation complete.
2336
******************************************************************************
2337
TRANSQT tstop called on orion.local
2338
Fri Jun 20 16:19:53 2008
2340
user time = 0.08 seconds = 0.00 minutes
2341
system time = 0.06 seconds = 0.00 minutes
2342
total time = 0 seconds = 0.00 minutes
2343
******************************************************************************
2344
CCSORT tstart called on orion.local
2345
Fri Jun 20 16:19:53 2008
2348
**************************
2352
**************************
2357
Wave function = CCSD_T
2360
Memory (Mbytes) = 256.0
2369
--------------------
2370
Number of irreps = 4
2372
Number of active MOs = 24
2374
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
2375
----- ----- ------ ------ ------ ------ ------
2381
Nuclear Rep. energy (chkpt) = 6.06631329146588
2382
SCF energy (chkpt) = -38.92657420679195
2384
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
2385
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
2386
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
2387
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
2388
Total: 0.008 (MW) / 0.061 (MB)
2390
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.027 (MB)
2391
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.014 (MB)
2392
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.018 (MB)
2393
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.031 (MB)
2394
Total: 0.011 (MW) / 0.090 (MB)
2396
Size of irrep 0 of <Ab|Cd> integrals: 0.015 (MW) / 0.123 (MB)
2397
Size of irrep 1 of <Ab|Cd> integrals: 0.006 (MW) / 0.046 (MB)
2398
Size of irrep 2 of <Ab|Cd> integrals: 0.007 (MW) / 0.055 (MB)
2399
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
2400
Total: 0.041 (MW) / 0.332 (MB)
2402
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
2403
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
2404
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
2405
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
2406
Total: 0.009 (MW) / 0.073 (MB)
2408
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
2409
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
2410
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
2411
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
2412
Total: 0.008 (MW) / 0.060 (MB)
2414
Size of irrep 0 of <Ia|Bc> integrals: 0.005 (MW) / 0.037 (MB)
2415
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.010 (MB)
2416
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.015 (MB)
2417
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.027 (MB)
2418
Total: 0.011 (MW) / 0.089 (MB)
2420
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.022 (MB)
2421
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.004 (MB)
2422
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
2423
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
2424
Total: 0.006 (MW) / 0.050 (MB)
2426
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB)
2427
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
2428
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
2429
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
2430
Total: 0.002 (MW) / 0.014 (MB)
2433
Sorting File: A <IJ|KL> nbuckets = 1
2434
Sorting File: B <AB|CD> nbuckets = 1
2435
Sorting File: C <IA|JB> nbuckets = 1
2436
Sorting File: D <IJ|AB> nbuckets = 1
2437
Sorting File: E <AI|JK> nbuckets = 1
2438
Sorting File: F <IA|BC> nbuckets = 1
2439
Sorting File: F <AI|BC> nbuckets = 1
2440
Sorting File: A <ij|kl> nbuckets = 1
2441
Sorting File: B <ab|cd> nbuckets = 1
2442
Sorting File: C <ia|jb> nbuckets = 1
2443
Sorting File: D <ij|ab> nbuckets = 1
2444
Sorting File: E <ai|jk> nbuckets = 1
2445
Sorting File: F <ia|bc> nbuckets = 1
2446
Sorting File: F <ai|bc> nbuckets = 1
2447
Sorting File: A <Ij|Kl> nbuckets = 1
2448
Sorting File: B <Ab|Cd> nbuckets = 1
2449
Sorting File: C <Ia|Jb> nbuckets = 1
2450
Sorting File: C <Ai|Bj> nbuckets = 1
2451
Sorting File: D <Ij|Ab> nbuckets = 1
2452
Sorting File: E <Ai|Jk> nbuckets = 1
2453
Sorting File: E <Ij|Ka> nbuckets = 1
2454
Sorting File: F <Ia|Bc> nbuckets = 1
2455
Sorting File: F <aI|bC> nbuckets = 1
2456
Sorting File: F <Ab|Ci> nbuckets = 1
2457
Sorting File: F <Ai|Bc> nbuckets = 1
2458
One-electron energy = -63.73748410416226
2459
Two-electron (AA) energy = 5.37868927482844
2460
Two-electron (BB) energy = 1.63551355204910
2461
Two-electron (AB) energy = 11.73039377902687
2462
Two-electron energy = 18.74459660590441
2463
Frozen-core energy (transqt) = 0.00000000000000
2464
Reference energy = -38.92657420679197
2465
******************************************************************************
2466
CCSORT tstop called on orion.local
2467
Fri Jun 20 16:19:54 2008
2469
user time = 0.13 seconds = 0.00 minutes
2470
system time = 0.13 seconds = 0.00 minutes
2471
total time = 1 seconds = 0.02 minutes
2472
******************************************************************************
2473
CCENERGY tstart called on orion.local
2474
Fri Jun 20 16:19:54 2008
2476
**************************
2480
**************************
2482
Nuclear Rep. energy (chkpt) = 6.066313291465884
2483
SCF energy (chkpt) = -38.926574206791948
2484
Reference energy (file100) = -38.926574206791969
2488
Wave function = CCSD_T
2490
Memory (Mbytes) = 256.0
2492
Convergence = 1.0e-07
2501
# Amps to Print = 10
2502
Print MP2 Amps? = No
2503
Analyze T2 Amps = No
2504
Print Pair Ener = No
2507
Using old T1 amplitudes.
2508
Using old T2 amplitudes.
2509
Solving CC Amplitude Equations
2510
------------------------------
2511
Iter Energy RMS T1Diag D1Diag New D1Diag
2512
---- --------------------- --------- ---------- ---------- ----------
2513
0 -0.115379288516325 0.000e+00 0.011188 0.000000 0.000000
2514
1 -0.115345368937927 1.239e-02 0.011047 0.000000 0.000000
2515
2 -0.115329740266318 3.157e-03 0.011055 0.000000 0.000000
2516
3 -0.115324503792798 7.113e-04 0.011087 0.000000 0.000000
2517
4 -0.115325312304279 2.157e-04 0.011108 0.000000 0.000000
2518
5 -0.115326724141556 6.299e-05 0.011115 0.000000 0.000000
2519
6 -0.115327124908760 1.976e-05 0.011116 0.000000 0.000000
2520
7 -0.115327207051413 5.913e-06 0.011116 0.000000 0.000000
2521
8 -0.115327240716345 1.812e-06 0.011116 0.000000 0.000000
2522
9 -0.115327256853901 5.953e-07 0.011116 0.000000 0.000000
2523
10 -0.115327264978054 2.049e-07 0.011116 0.000000 0.000000
2524
11 -0.115327266543333 5.964e-08 0.011116 0.000000 0.000000
2526
Iterations converged.
2529
Largest TIA Amplitudes:
2541
Largest Tia Amplitudes:
2553
Largest TIJAB Amplitudes:
2554
3 2 10 2 0.0334241423
2555
3 2 11 4 0.0248585907
2556
4 3 8 1 -0.0215546055
2557
4 3 15 10 0.0205345415
2558
4 3 13 10 0.0205304461
2559
4 2 15 1 0.0177993096
2560
4 2 13 1 0.0177398023
2561
4 2 14 2 -0.0164364267
2562
3 2 10 1 -0.0158216003
2563
3 1 10 3 -0.0152442302
2565
Largest Tijab Amplitudes:
2566
2 1 11 9 0.0101509399
2567
2 1 15 1 0.0070185406
2568
2 1 16 0 0.0069732283
2569
2 1 17 0 -0.0064983258
2570
2 1 16 1 0.0064130325
2571
2 1 17 4 0.0062069292
2572
2 1 15 4 0.0061495249
2573
2 1 15 0 -0.0054003084
2574
2 1 16 3 0.0048550918
2575
2 1 12 9 0.0044247506
2577
Largest TIjAb Amplitudes:
2578
4 2 1 2 0.0351717354
2579
4 2 15 17 0.0345641676
2580
3 1 0 11 0.0282689991
2581
3 1 1 11 0.0278681606
2582
2 1 4 0 -0.0270703616
2583
4 2 13 15 0.0266732562
2584
2 1 11 11 -0.0262973065
2585
3 1 11 0 0.0258266220
2586
2 2 2 17 0.0257344121
2587
3 2 10 17 -0.0253835774
2589
SCF energy (chkpt) = -38.926574206791948
2590
Reference energy (file100) = -38.926574206791969
2591
MP2 correlation energy = -0.095162911269841
2592
* MP2 total energy = -39.021737118061807
2593
CCSD correlation energy = -0.115327266543333
2594
* CCSD total energy = -39.041901473335301
2596
******************************************************************************
2597
CCENERGY tstop called on orion.local
2598
Fri Jun 20 16:19:58 2008
2600
user time = 0.75 seconds = 0.01 minutes
2601
system time = 0.73 seconds = 0.01 minutes
2602
total time = 4 seconds = 0.07 minutes
2603
******************************************************************************
2604
CCTRIPLES tstart called on orion.local
2605
Fri Jun 20 16:19:58 2008
2607
**************************
2611
**************************
2614
Wave function = CCSD_T
2617
Nuclear Rep. energy (chkpt) = 6.066313291465884
2618
SCF energy (chkpt) = -38.926574206791948
2619
Reference energy (file100) = -38.926574206791969
2620
CCSD energy (file100) = -0.115327266543333
2621
Total CCSD energy (file100) = -39.041901473335301
2623
Number of ijk index combinations:
2629
AAA (T) energy = -0.000063699888002
2630
BBB (T) energy = -0.000000073296906
2631
AAB (T) energy = -0.001371175426061
2632
ABB (T) energy = -0.000355106466459
2633
(T) energy = -0.001790055077428
2634
* CCSD(T) total energy = -39.043691528412729
2636
Computing (T) contributions to CC density...
2637
E(T) AAA = -0.000063699888002
2638
AAA contributions complete.
2639
E(T) BBB = -0.000000073296906
2640
BBB contributions complete.
2641
E(T) AAB = -0.001371175426061
2642
AAB contributions complete.
2643
E(T) BBA = -0.000355106466459
2644
BBA contributions complete.
2646
******************************************************************************
2647
CCTRIPLES tstop called on orion.local
2648
Fri Jun 20 16:20:02 2008
2650
user time = 2.63 seconds = 0.04 minutes
2651
system time = 1.62 seconds = 0.03 minutes
2652
total time = 4 seconds = 0.07 minutes
2653
******************************************************************************
2654
CCHBAR tstart called on orion.local
2655
Fri Jun 20 16:20:02 2008
2658
**************************
2662
**************************
2664
******************************************************************************
2665
CCHBAR tstop called on orion.local
2666
Fri Jun 20 16:20:02 2008
2668
user time = 0.11 seconds = 0.00 minutes
2669
system time = 0.12 seconds = 0.00 minutes
2670
total time = 0 seconds = 0.00 minutes
2671
******************************************************************************
2672
CCLAMBDA tstart called on orion.local
2673
Fri Jun 20 16:20:02 2008
2676
**************************
2678
**************************
2681
Nuclear Rep. energy (chkpt) = 6.066313291465884
2682
Reference (chkpt) = 2
2683
SCF energy (chkpt) = -38.926574206791948
2684
Reference energy (CC_INFO) = -38.926574206791969
2689
Convergence = 1.0e-07
2697
Paramaters for left-handed eigenvectors:
2698
Irr Root Ground-State? EOM energy R0
2699
1 0 0 Yes 0.0000000000 1.0000000000
2700
Labels for eigenvector 1:
2701
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
2702
Symmetry of left-hand state: B1
2703
Symmetry of left-hand eigenvector: A1
2704
Using old L1 amplitudes.
2705
Using old L2 amplitudes.
2707
Solving Lambda Equations
2708
------------------------
2709
Iter PseudoEnergy or Norm RMS
2710
---- --------------------- --------
2711
0 -0.115877166282479 0.000e+00
2712
1 -0.115832727455019 1.208e-02
2713
2 -0.115814652775066 3.342e-03
2714
3 -0.115807422156264 7.435e-04
2715
4 -0.115807561035836 2.236e-04
2716
5 -0.115809063869365 6.872e-05
2717
6 -0.115809456576120 2.145e-05
2718
7 -0.115809521861462 6.386e-06
2719
8 -0.115809557724658 2.009e-06
2720
9 -0.115809573226616 6.538e-07
2721
10 -0.115809580612002 2.148e-07
2722
11 -0.115809582182477 6.872e-08
2724
Largest LIA Amplitudes:
2736
Largest Lia Amplitudes:
2748
Largest LIJAB Amplitudes:
2749
3 2 10 2 0.0335171455
2750
3 2 11 4 0.0245579830
2751
4 3 8 1 -0.0218880848
2752
4 3 13 10 0.0213168997
2753
4 3 15 10 0.0207426384
2754
4 2 13 1 0.0186792544
2755
4 2 15 1 0.0179470557
2756
4 2 14 2 -0.0166756143
2757
3 2 10 1 -0.0158346765
2758
3 1 10 3 -0.0151873950
2760
Largest Lijab Amplitudes:
2761
2 1 11 9 0.0103334595
2762
2 1 15 1 0.0077801119
2763
2 1 16 0 0.0074615595
2764
2 1 17 0 -0.0070057370
2765
2 1 16 1 0.0066855417
2766
2 1 17 4 0.0066026764
2767
2 1 15 4 0.0065501559
2768
2 1 15 0 -0.0062814498
2769
2 1 16 3 0.0049915507
2770
2 1 12 9 0.0045934371
2772
Largest LIjAb Amplitudes:
2773
4 2 1 2 0.0358425015
2774
4 2 15 17 0.0347565271
2775
3 1 0 11 0.0305065014
2776
3 1 1 11 0.0290001230
2777
4 2 13 15 0.0278732303
2778
2 1 4 0 -0.0275300343
2779
2 1 11 11 -0.0264695141
2780
3 1 11 0 0.0262728030
2781
2 2 2 17 0.0260739032
2782
3 2 10 15 -0.0259450975
2784
Iterations converged.
2786
Overlap <L|e^T> = 0.94806531468
2787
******************************************************************************
2788
CCLAMBDA tstop called on orion.local
2789
Fri Jun 20 16:20:03 2008
2791
user time = 0.32 seconds = 0.01 minutes
2792
system time = 0.30 seconds = 0.01 minutes
2793
total time = 1 seconds = 0.02 minutes
2794
******************************************************************************
2795
CCDENSITY tstart called on orion.local
2796
Fri Jun 20 16:20:03 2008
2799
**************************
2803
**************************
2808
Wave function = CCSD_T
2819
Nuclear Rep. energy (chkpt) = 6.066313291465884
2820
SCF energy (chkpt) = -38.926574206791948
2821
Reference energy (file100) = -38.926574206791969
2822
CCSD energy (CC_INFO) = -0.115327266543333
2823
(T) energy (CC_INFO) = -0.001790055077428
2824
Total CCSD(T) energy(CC_INFO) = -39.043691528412729
2825
Number of States = 1
2827
Ground? State EOM Energy R0
2828
Yes 0A1 0.0000000000 1.00000000
2830
Energies re-computed from CC density:
2831
-------------------------------------
2832
One-electron energy = 0.147514879957897
2833
IJKL energy = 0.028627603539318
2834
IJKA energy = -0.001088804783510
2835
IJAB energy = -0.228061129356330
2836
IBJA energy = -0.093103065256629
2837
CIAB energy = -0.004272457601785
2838
ABCD energy = 0.033265649040420
2839
Total two-electron energy = -0.264632204418516
2840
CCSD(T) correlation energy = -0.117117324460619
2841
Total CCSD(T) energy = -39.043691531252591
2843
Energies re-computed from Fock-adjusted CC density:
2844
---------------------------------------------------
2845
One-electron energy = 0.094221762438294
2846
IJKL energy = -0.355107679729455
2847
IJKA energy = 0.008643974286924
2848
IJAB energy = -0.228061129356330
2849
IBJA energy = 0.334192556461351
2850
CIAB energy = -0.004272457601785
2851
ABCD energy = 0.033265649040420
2852
Total two-electron energy = -0.211339086898873
2853
CCSD(T) correlation energy = -0.117117324460580
2854
Total CCSD(T) energy = -39.043691531252549
2856
Energies re-computed from Mulliken density:
2857
-------------------------------------------
2858
One-electron energy = 0.094221762438294
2859
IjKl energy = -0.196414820587364
2860
IJKL energy = -0.114859213387014
2861
ijkl energy = -0.043833645755076
2862
IjKa+iJkA energy = 0.013985160642209
2863
IJKA energy = -0.022679361234310
2864
ijka energy = 0.017338174879025
2865
IjAb energy = -0.173778935611136
2866
IJAB energy = -0.042410906222964
2867
ijab energy = -0.004689791099550
2868
IBJA energy = 0.109525312790699
2869
ibja energy = 0.049637626470039
2870
iBjA+IbJa energy = 0.167848120777934
2871
cIaB+CiAb energy = -0.003604717689951
2872
CIAB energy = -0.000416459726619
2873
ciab energy = -0.000251280185215
2874
AbCd energy = 0.029031664412377
2875
ABCD energy = 0.003940966901629
2876
abcd energy = 0.000293017726414
2877
Total two-electron energy = -0.211339086898873
2878
CCSD(T) correlation energy = -0.117117324460580
2879
Total CCSD(T) energy = -39.043691531252549
2880
******************************************************************************
2881
CCDENSITY tstop called on orion.local
2882
Fri Jun 20 16:20:04 2008
2884
user time = 0.24 seconds = 0.00 minutes
2885
system time = 0.27 seconds = 0.00 minutes
2886
total time = 1 seconds = 0.02 minutes
2887
******************************************************************************
2888
TRANSQT tstart called on orion.local
2889
Fri Jun 20 16:20:04 2008
2892
**************************************************
2893
* TRANSQT: Program to transform integrals from *
2894
* the SO basis to the MO basis. *
2896
* Daniel, David, & Justin *
2898
**************************************************
2902
Wavefunction = CCSD_T
2903
Reference orbitals = UHF
2907
Delete Restricted Docc = No
2909
Memory (Mbytes) = 256.0
2911
First Tmp File = 150
2913
Source TEI File = 74
2922
Frozen Core OEI file = 35
2923
Sorted TEI file = 72
2924
Delete TEI source file = Yes
2925
Add TPDM Ref Part = No
2926
Do Bare OEI tranform = No
2927
Do FZC OEI tranform = No
2932
Print Sorted TE Ints = No
2933
Print Sorted OE Ints = No
2935
Check C Orthonormality = No
2940
Chkpt File Parameters:
2942
Number of irreps = 4
2946
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
2947
----- ----- ----- ------ ------ ------ ------ ------
2953
Nuclear Repulsion Energy = 6.0663132915
2954
Total SCF Energy = -38.9265742068
2956
Pre-sorting AA two-particle density...
2959
Pre-sorting AB two-particle density...
2962
Beginning AA/AB twopdm transform...
2963
Sorting AA/AB half-transformed twopdm...
2964
Finished AA/AB half-transformation...
2966
Pre-sorting BB two-particle density...
2969
Beginning BB twopdm transform...
2970
Sorting BB half-transformed twopdm...
2971
Finished BB half-transformation...
2972
Starting final half-transformation...
2974
Sorting AO-basis twopdm...
2976
AA/AB/BB twopdm transformation finished.
2977
AO-basis twopdm written to file77.
2979
Transforming one-electron integrals...
2980
One-pdm and lagrangian written to file76.
2981
******************************************************************************
2982
TRANSQT tstop called on orion.local
2983
Fri Jun 20 16:20:04 2008
2985
user time = 0.21 seconds = 0.00 minutes
2986
system time = 0.11 seconds = 0.00 minutes
2987
total time = 0 seconds = 0.00 minutes
2988
******************************************************************************
2989
cints tstart called on orion.local
2990
Fri Jun 20 16:20:04 2008
2992
--------------------------------------------
2993
CINTS: An integrals program written in C
2994
Justin T. Fermann and Edward F. Valeev
2995
--------------------------------------------
3000
Integral tolerance = 1e-15
3001
Max. memory to use = 2500000 double words
3002
Number of threads = 1
3003
LIBINT's real type length = 64 bit
3005
-CALCULATION CONSTANTS:
3006
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
3008
Number of atomic orbitals = 25
3009
Number of symmetry orbitals = 24
3010
Maximum AM in the basis = 2
3012
-SYMMETRY INFORMATION;
3013
Computational point group = C2v
3014
Number of irreps = 4
3015
Rotational invariance condition satisfied.
3016
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
3020
-CCSD_T forces in the reference frame (a.u.):
3022
------ ----------------- ----------------- -----------------
3023
1 0.000000000000 0.000000000000 -0.001478367971
3024
2 0.000000000000 -0.000683559579 0.000739183986
3025
3 0.000000000000 0.000683559579 0.000739183986
3027
******************************************************************************
3028
cints tstop called on orion.local
3029
Fri Jun 20 16:20:05 2008
3031
user time = 0.29 seconds = 0.00 minutes
3032
system time = 0.01 seconds = 0.00 minutes
3033
total time = 1 seconds = 0.02 minutes
3035
------------------------------------------------------
3036
OPTKING: for internal coordinate optimizations
3037
------------------------------------------------------
3039
Cartesian geometry and possibly gradient in a.u. with masses
3040
6.0 12.00000000 0.0000000000 0.0000000000 -0.1233195577
3041
1.0 1.00782503 0.0000000000 1.8826190843 0.7341724235
3042
1.0 1.00782503 0.0000000000 -1.8826190843 0.7341724235
3043
0.0000000000 0.0000000000 -0.0014783680
3044
0.0000000000 -0.0006835596 0.0007391840
3045
0.0000000000 0.0006835596 0.0007391840
3047
Searching for geometrical constraints...none found.
3049
Simple Internal Coordinates and Values
3051
(1 1 2) (1.09471248)
3052
(2 1 3) (1.09471248)
3054
(3 2 1 3) (131.02353752)
3056
** Taking normal optimization step. **
3058
Current CCSD_T energy before step -39.0436915284
3060
Taking geometry step number 3
3062
BuB^t Determinant: 2.169064e+00
3064
Force Constants read from PSIF_OPTKING
3066
Performing BFGS update with previous 2 gradient(s).
3068
Scaling displacements by 1.000000
3070
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
3071
Value Force Displacement New Value
3072
1 1.09471248 0.00260075 -0.00000396 1.09470852
3073
2 1.09471248 0.00260075 -0.00000396 1.09470852
3074
3 2.28679213 0.00862248 0.01922613 2.30601826
3075
MAX force: 0.0086224778 RMS force: 0.0054121767
3077
Back-transformation to cartesian coordinates...
3078
Iter RMS Delta(dx) RMS Delta(dq)
3079
2 0.004402065953 0.000041300132
3080
3 0.000023322136 0.000000000014
3081
4 0.000000000006 0.000000000000
3082
Convergence to displaced geometry took 4 iterations.
3084
New Cartesian Geometry in a.u.
3085
6.0 0.0000000000 0.0000000000 -0.1207107499
3086
1.0 0.0000000000 1.8907682539 0.7186411096
3087
1.0 0.0000000000 -1.8907682539 0.7186411096
3089
Geometry written to chkpt
3091
******** OPTKING execution completed ********
3093
******************************************************************************
3094
cints tstart called on orion.local
3095
Fri Jun 20 16:20:05 2008
3097
--------------------------------------------
3098
CINTS: An integrals program written in C
3099
Justin T. Fermann and Edward F. Valeev
3100
--------------------------------------------
3105
Integral tolerance = 1e-15
3106
Max. memory to use = 2500000 double words
3107
Number of threads = 1
3108
LIBINT's real type length = 64 bit
3110
-CALCULATION CONSTANTS:
3111
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
3113
Number of atomic orbitals = 25
3114
Number of symmetry orbitals = 24
3115
Maximum AM in the basis = 2
3117
-SYMMETRY INFORMATION;
3118
Computational point group = C2v
3119
Number of irreps = 4
3121
Wrote 11412 two-electron integrals to IWL file 33
3123
******************************************************************************
3124
cints tstop called on orion.local
3125
Fri Jun 20 16:20:05 2008
3127
user time = 0.07 seconds = 0.00 minutes
3128
system time = 0.01 seconds = 0.00 minutes
3129
total time = 0 seconds = 0.00 minutes
3130
******************************************************************************
3131
SCF tstart called on orion.local
3132
Fri Jun 20 16:20:05 2008
3135
------------------------------------------
3137
CSCF3.0: An SCF program written in C
3139
Written by too many people to mention here
3141
------------------------------------------
3142
label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
3153
nuclear repulsion energy 6.0651896116684
3155
using old vector from file30 as initial guess
3156
energy from old vector: -38.92657421
3158
level shift = 0.100000
3160
level shifting will stop after 10 cycles
3161
diis scale factor = 1.000000
3162
iterations before extrapolation = 0
3163
6 error matrices will be kept
3165
keeping integrals in 92528 bytes of core
3167
The lowest eigenvalue of the overlap matrix was 1.824158e-02
3170
Reading Occupations from checkpoint file.
3172
Symmetry block: A1 A2 B1 B2
3176
reading integrals in the IWL format from files 33,35,36,37
3178
5210 integrals written to file92 in 1 buffers
3179
0 integrals written to file93 in 1 buffers
3180
wrote 0 integrals to file92
3182
iter total energy delta E delta P diiser
3183
1 -38.9265474641 4.499174e+01 0.000000e+00 0.000000e+00
3184
2 -38.9265559030 8.438906e-06 1.168112e-04 1.516595e-03
3185
3 -38.9265572131 1.310068e-06 4.337960e-05 3.797297e-04
3186
4 -38.9265574233 2.102481e-07 1.667015e-05 1.621141e-04
3187
5 -38.9265574344 1.104521e-08 3.879532e-06 3.023806e-05
3188
6 -38.9265574352 8.549534e-10 1.003780e-06 7.991435e-06
3189
7 -38.9265574354 1.660894e-10 4.837947e-07 4.317967e-06
3190
8 -38.9265574354 1.971046e-11 1.565804e-07 1.218961e-06
3191
9 -38.9265574354 2.209788e-12 5.844207e-08 4.314232e-07
3192
10 -38.9265574354 2.131628e-14 8.140690e-09 5.047526e-08
3193
11 -38.9265574354 1.421085e-14 2.538709e-09 1.282851e-08
3194
12 -38.9265574354 -2.842171e-14 5.824263e-10 3.383316e-09
3195
13 -38.9265574354 1.421085e-14 2.353927e-10 1.800505e-09
3196
14 -38.9265574354 0.000000e+00 7.537197e-11 6.379640e-10
3198
Correcting phases of orbitals of spin type 0.
3200
Correcting phases of orbitals of spin type 1.
3202
Orbital energies (a.u.):
3204
Alpha Occupied orbitals
3205
1A1 -11.271304 2A1 -0.943084 1B2 -0.607573
3206
3A1 -0.450815 1B1 -0.407898
3208
Alpha Unoccupied orbitals
3209
4A1 0.195910 2B2 0.254634 5A1 0.598029
3210
2B1 0.654650 3B2 0.666993 6A1 0.674033
3211
4B2 0.887265 7A1 0.989196 1A2 1.156405
3212
8A1 1.276309 3B1 1.290211 5B2 1.551504
3213
9A1 1.717973 4B1 1.874649 6B2 2.064632
3214
2A2 2.161632 10A1 2.222625 7B2 2.729359
3217
Beta Occupied orbitals
3218
1A1 -11.222259 2A1 -0.769305 1B2 -0.574960
3220
Beta Unoccupied orbitals
3221
3A1 0.132026 1B1 0.159358 4A1 0.221287
3222
2B2 0.275523 5A1 0.643833 3B2 0.705247
3223
6A1 0.823395 2B1 0.824486 4B2 0.932605
3224
7A1 1.049322 1A2 1.228968 8A1 1.412202
3225
3B1 1.438551 5B2 1.566578 9A1 1.783475
3226
4B1 1.907018 6B2 2.116717 2A2 2.208719
3227
10A1 2.248058 7B2 2.748466 11A1 2.898285
3230
* SCF total energy = -38.926557435406
3231
kinetic energy = 38.852326806552
3232
nuc. attr. energy = -102.588622312413
3233
elec. rep. energy = 24.809738070455
3234
potential energy = -77.778884241958
3235
virial theorem = 1.998093059501
3236
wavefunction norm = 1.000000000000
3237
<S^2> = 2.015811586856
3238
******************************************************************************
3239
SCF tstop called on orion.local
3240
Fri Jun 20 16:20:05 2008
3242
user time = 0.02 seconds = 0.00 minutes
3243
system time = 0.01 seconds = 0.00 minutes
3244
total time = 0 seconds = 0.00 minutes
3245
******************************************************************************
3246
TRANSQT tstart called on orion.local
3247
Fri Jun 20 16:20:05 2008
3250
**************************************************
3251
* TRANSQT2: Program to transform integrals from *
3252
* the SO basis to the MO basis. *
3254
* Daniel, David, & Justin *
3255
**************************************************
3260
Wave function = CCSD_T
3266
Delete TEI File = Yes
3267
Memory (Mbytes) = 256.0
3271
--------------------
3272
Number of irreps = 4
3275
Number of active MOs = 24
3277
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
3278
----- ----- ------ ------ ------ ------ ------
3284
Nuclear Rep. energy (chkpt) = 6.06518961166844
3285
SCF energy (chkpt) = -38.92655743540598
3287
Presorting SO-basis two-electron integrals.
3288
Sorting File: SO Ints (pq,rs) nbuckets = 1
3289
Frozen-core energy = 0.000000000000000
3290
Starting AA/AB first half-transformation.
3291
Sorting AA/AB half-transformed integrals.
3292
Starting AA second half-transformation.
3293
Starting AB second half-transformation.
3294
Starting BB first half-transformation.
3295
Sorting BB half-transformed integrals.
3296
Starting BB second half-transformation.
3297
Two-electron integral transformation complete.
3298
******************************************************************************
3299
TRANSQT tstop called on orion.local
3300
Fri Jun 20 16:20:05 2008
3302
user time = 0.08 seconds = 0.00 minutes
3303
system time = 0.06 seconds = 0.00 minutes
3304
total time = 0 seconds = 0.00 minutes
3305
******************************************************************************
3306
CCSORT tstart called on orion.local
3307
Fri Jun 20 16:20:05 2008
3310
**************************
3314
**************************
3319
Wave function = CCSD_T
3322
Memory (Mbytes) = 256.0
3331
--------------------
3332
Number of irreps = 4
3334
Number of active MOs = 24
3336
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
3337
----- ----- ------ ------ ------ ------ ------
3343
Nuclear Rep. energy (chkpt) = 6.06518961166844
3344
SCF energy (chkpt) = -38.92655743540598
3346
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
3347
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
3348
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
3349
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
3350
Total: 0.008 (MW) / 0.061 (MB)
3352
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.027 (MB)
3353
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.014 (MB)
3354
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.018 (MB)
3355
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.031 (MB)
3356
Total: 0.011 (MW) / 0.090 (MB)
3358
Size of irrep 0 of <Ab|Cd> integrals: 0.015 (MW) / 0.123 (MB)
3359
Size of irrep 1 of <Ab|Cd> integrals: 0.006 (MW) / 0.046 (MB)
3360
Size of irrep 2 of <Ab|Cd> integrals: 0.007 (MW) / 0.055 (MB)
3361
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
3362
Total: 0.041 (MW) / 0.332 (MB)
3364
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
3365
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
3366
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
3367
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
3368
Total: 0.009 (MW) / 0.073 (MB)
3370
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
3371
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
3372
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
3373
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
3374
Total: 0.008 (MW) / 0.060 (MB)
3376
Size of irrep 0 of <Ia|Bc> integrals: 0.005 (MW) / 0.037 (MB)
3377
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.010 (MB)
3378
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.015 (MB)
3379
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.027 (MB)
3380
Total: 0.011 (MW) / 0.089 (MB)
3382
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.022 (MB)
3383
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.004 (MB)
3384
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
3385
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
3386
Total: 0.006 (MW) / 0.050 (MB)
3388
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB)
3389
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
3390
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
3391
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
3392
Total: 0.002 (MW) / 0.014 (MB)
3395
Sorting File: A <IJ|KL> nbuckets = 1
3396
Sorting File: B <AB|CD> nbuckets = 1
3397
Sorting File: C <IA|JB> nbuckets = 1
3398
Sorting File: D <IJ|AB> nbuckets = 1
3399
Sorting File: E <AI|JK> nbuckets = 1
3400
Sorting File: F <IA|BC> nbuckets = 1
3401
Sorting File: F <AI|BC> nbuckets = 1
3402
Sorting File: A <ij|kl> nbuckets = 1
3403
Sorting File: B <ab|cd> nbuckets = 1
3404
Sorting File: C <ia|jb> nbuckets = 1
3405
Sorting File: D <ij|ab> nbuckets = 1
3406
Sorting File: E <ai|jk> nbuckets = 1
3407
Sorting File: F <ia|bc> nbuckets = 1
3408
Sorting File: F <ai|bc> nbuckets = 1
3409
Sorting File: A <Ij|Kl> nbuckets = 1
3410
Sorting File: B <Ab|Cd> nbuckets = 1
3411
Sorting File: C <Ia|Jb> nbuckets = 1
3412
Sorting File: C <Ai|Bj> nbuckets = 1
3413
Sorting File: D <Ij|Ab> nbuckets = 1
3414
Sorting File: E <Ai|Jk> nbuckets = 1
3415
Sorting File: E <Ij|Ka> nbuckets = 1
3416
Sorting File: F <Ia|Bc> nbuckets = 1
3417
Sorting File: F <aI|bC> nbuckets = 1
3418
Sorting File: F <Ab|Ci> nbuckets = 1
3419
Sorting File: F <Ai|Bc> nbuckets = 1
3420
One-electron energy = -63.73629550586072
3421
Two-electron (AA) energy = 5.37933296152425
3422
Two-electron (BB) energy = 1.63490772691428
3423
Two-electron (AB) energy = 11.73030777034777
3424
Two-electron energy = 18.74454845878630
3425
Frozen-core energy (transqt) = 0.00000000000000
3426
Reference energy = -38.92655743540598
3427
******************************************************************************
3428
CCSORT tstop called on orion.local
3429
Fri Jun 20 16:20:06 2008
3431
user time = 0.13 seconds = 0.00 minutes
3432
system time = 0.14 seconds = 0.00 minutes
3433
total time = 1 seconds = 0.02 minutes
3434
******************************************************************************
3435
CCENERGY tstart called on orion.local
3436
Fri Jun 20 16:20:06 2008
3438
**************************
3442
**************************
3444
Nuclear Rep. energy (chkpt) = 6.065189611668442
3445
SCF energy (chkpt) = -38.926557435405982
3446
Reference energy (file100) = -38.926557435405982
3450
Wave function = CCSD_T
3452
Memory (Mbytes) = 256.0
3454
Convergence = 1.0e-07
3463
# Amps to Print = 10
3464
Print MP2 Amps? = No
3465
Analyze T2 Amps = No
3466
Print Pair Ener = No
3469
Using old T1 amplitudes.
3470
Using old T2 amplitudes.
3471
Solving CC Amplitude Equations
3472
------------------------------
3473
Iter Energy RMS T1Diag D1Diag New D1Diag
3474
---- --------------------- --------- ---------- ---------- ----------
3475
0 -0.115328276130982 0.000e+00 0.011116 0.000000 0.000000
3476
1 -0.115351106961788 2.998e-03 0.011108 0.000000 0.000000
3477
2 -0.115359364558666 7.625e-04 0.011126 0.000000 0.000000
3478
3 -0.115362084023566 1.677e-04 0.011141 0.000000 0.000000
3479
4 -0.115363699134517 5.056e-05 0.011149 0.000000 0.000000
3480
5 -0.115364297298188 1.410e-05 0.011152 0.000000 0.000000
3481
6 -0.115364446885136 4.758e-06 0.011153 0.000000 0.000000
3482
7 -0.115364489300083 1.477e-06 0.011153 0.000000 0.000000
3483
8 -0.115364498739690 4.293e-07 0.011153 0.000000 0.000000
3484
9 -0.115364501491461 1.349e-07 0.011153 0.000000 0.000000
3485
10 -0.115364501608330 4.349e-08 0.011153 0.000000 0.000000
3487
Iterations converged.
3490
Largest TIA Amplitudes:
3502
Largest Tia Amplitudes:
3514
Largest TIJAB Amplitudes:
3515
3 2 10 2 0.0339342463
3516
3 2 11 4 0.0249674786
3517
4 3 8 1 -0.0219750110
3518
4 3 15 10 0.0205203503
3519
4 3 13 10 0.0205195197
3520
4 2 15 1 0.0175441448
3521
4 2 13 1 0.0173684884
3522
4 2 14 2 -0.0161931131
3523
3 1 10 3 -0.0152451528
3524
3 2 10 1 -0.0149040507
3526
Largest Tijab Amplitudes:
3527
2 1 11 9 0.0101397918
3528
2 1 15 1 0.0070499885
3529
2 1 16 0 0.0069303318
3530
2 1 17 0 -0.0064803790
3531
2 1 16 1 0.0063393264
3532
2 1 17 4 0.0062036398
3533
2 1 15 4 0.0061444335
3534
2 1 15 0 -0.0053274249
3535
2 1 16 3 0.0047750590
3536
2 1 12 9 0.0044155094
3538
Largest TIjAb Amplitudes:
3539
4 2 1 2 0.0360358229
3540
4 2 15 17 0.0346050408
3541
3 1 0 11 0.0285476143
3542
3 1 1 11 0.0283241759
3543
2 1 4 0 -0.0271219793
3544
4 2 13 15 0.0264673190
3545
2 1 11 11 -0.0263587399
3546
3 1 11 0 0.0258852379
3547
2 2 2 17 0.0258279947
3548
3 2 10 17 -0.0253635106
3550
SCF energy (chkpt) = -38.926557435405982
3551
Reference energy (file100) = -38.926557435405982
3552
MP2 correlation energy = -0.095180324474992
3553
* MP2 total energy = -39.021737759880978
3554
CCSD correlation energy = -0.115364501608330
3555
* CCSD total energy = -39.041921937014315
3557
******************************************************************************
3558
CCENERGY tstop called on orion.local
3559
Fri Jun 20 16:20:09 2008
3561
user time = 0.66 seconds = 0.01 minutes
3562
system time = 0.64 seconds = 0.01 minutes
3563
total time = 3 seconds = 0.05 minutes
3564
******************************************************************************
3565
CCTRIPLES tstart called on orion.local
3566
Fri Jun 20 16:20:09 2008
3568
**************************
3572
**************************
3575
Wave function = CCSD_T
3578
Nuclear Rep. energy (chkpt) = 6.065189611668442
3579
SCF energy (chkpt) = -38.926557435405982
3580
Reference energy (file100) = -38.926557435405982
3581
CCSD energy (file100) = -0.115364501608330
3582
Total CCSD energy (file100) = -39.041921937014315
3584
Number of ijk index combinations:
3590
AAA (T) energy = -0.000063837092696
3591
BBB (T) energy = -0.000000072450050
3592
AAB (T) energy = -0.001371796172169
3593
ABB (T) energy = -0.000354462970149
3594
(T) energy = -0.001790168685064
3595
* CCSD(T) total energy = -39.043712105699377
3597
Computing (T) contributions to CC density...
3598
E(T) AAA = -0.000063837092696
3599
AAA contributions complete.
3600
E(T) BBB = -0.000000072450050
3601
BBB contributions complete.
3602
E(T) AAB = -0.001371796172169
3603
AAB contributions complete.
3604
E(T) BBA = -0.000354462970149
3605
BBA contributions complete.
3607
******************************************************************************
3608
CCTRIPLES tstop called on orion.local
3609
Fri Jun 20 16:20:14 2008
3611
user time = 2.82 seconds = 0.05 minutes
3612
system time = 1.72 seconds = 0.03 minutes
3613
total time = 5 seconds = 0.08 minutes
3614
******************************************************************************
3615
CCHBAR tstart called on orion.local
3616
Fri Jun 20 16:20:14 2008
3619
**************************
3623
**************************
3625
******************************************************************************
3626
CCHBAR tstop called on orion.local
3627
Fri Jun 20 16:20:14 2008
3629
user time = 0.13 seconds = 0.00 minutes
3630
system time = 0.14 seconds = 0.00 minutes
3631
total time = 0 seconds = 0.00 minutes
3632
******************************************************************************
3633
CCLAMBDA tstart called on orion.local
3634
Fri Jun 20 16:20:14 2008
3637
**************************
3639
**************************
3642
Nuclear Rep. energy (chkpt) = 6.065189611668442
3643
Reference (chkpt) = 2
3644
SCF energy (chkpt) = -38.926557435405982
3645
Reference energy (CC_INFO) = -38.926557435405982
3650
Convergence = 1.0e-07
3658
Paramaters for left-handed eigenvectors:
3659
Irr Root Ground-State? EOM energy R0
3660
1 0 0 Yes 0.0000000000 1.0000000000
3661
Labels for eigenvector 1:
3662
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
3663
Symmetry of left-hand state: B1
3664
Symmetry of left-hand eigenvector: A1
3665
Using old L1 amplitudes.
3666
Using old L2 amplitudes.
3668
Solving Lambda Equations
3669
------------------------
3670
Iter PseudoEnergy or Norm RMS
3671
---- --------------------- --------
3672
0 -0.115812405723296 0.000e+00
3673
1 -0.115829931173740 2.923e-03
3674
2 -0.115837722200868 8.067e-04
3675
3 -0.115839887117565 1.733e-04
3676
4 -0.115841318338033 5.141e-05
3677
5 -0.115841927344226 1.525e-05
3678
6 -0.115842072127935 5.218e-06
3679
7 -0.115842108615721 1.630e-06
3680
8 -0.115842118734190 4.838e-07
3681
9 -0.115842120841503 1.471e-07
3682
10 -0.115842120978421 4.558e-08
3684
Largest LIA Amplitudes:
3696
Largest Lia Amplitudes:
3708
Largest LIJAB Amplitudes:
3709
3 2 10 2 0.0340234992
3710
3 2 11 4 0.0246604736
3711
4 3 8 1 -0.0223132266
3712
4 3 13 10 0.0213059665
3713
4 3 15 10 0.0207310836
3714
4 2 13 1 0.0182986470
3715
4 2 15 1 0.0176897342
3716
4 2 14 2 -0.0164133912
3717
3 1 10 3 -0.0151868844
3718
3 2 10 1 -0.0149126784
3720
Largest Lijab Amplitudes:
3721
2 1 11 9 0.0103220587
3722
2 1 15 1 0.0078173179
3723
2 1 16 0 0.0074111443
3724
2 1 17 0 -0.0069825035
3725
2 1 16 1 0.0066063445
3726
2 1 17 4 0.0065997718
3727
2 1 15 4 0.0065463972
3728
2 1 15 0 -0.0061930029
3729
2 1 16 3 0.0049114120
3730
2 1 12 9 0.0045845034
3732
Largest LIjAb Amplitudes:
3733
4 2 1 2 0.0367222019
3734
4 2 15 17 0.0347923932
3735
3 1 0 11 0.0308136153
3736
3 1 1 11 0.0294870769
3737
4 2 13 15 0.0276566920
3738
2 1 4 0 -0.0275717239
3739
2 1 11 11 -0.0265289163
3740
3 1 11 0 0.0263217442
3741
2 2 2 17 0.0261595164
3742
3 2 10 15 -0.0259202750
3744
Iterations converged.
3746
Overlap <L|e^T> = 0.94801161737
3747
******************************************************************************
3748
CCLAMBDA tstop called on orion.local
3749
Fri Jun 20 16:20:15 2008
3751
user time = 0.32 seconds = 0.01 minutes
3752
system time = 0.30 seconds = 0.01 minutes
3753
total time = 1 seconds = 0.02 minutes
3754
******************************************************************************
3755
CCDENSITY tstart called on orion.local
3756
Fri Jun 20 16:20:15 2008
3759
**************************
3763
**************************
3768
Wave function = CCSD_T
3779
Nuclear Rep. energy (chkpt) = 6.065189611668442
3780
SCF energy (chkpt) = -38.926557435405982
3781
Reference energy (file100) = -38.926557435405982
3782
CCSD energy (CC_INFO) = -0.115364501608330
3783
(T) energy (CC_INFO) = -0.001790168685064
3784
Total CCSD(T) energy(CC_INFO) = -39.043712105699377
3785
Number of States = 1
3787
Ground? State EOM Energy R0
3788
Yes 0A1 0.0000000000 1.00000000
3790
Energies re-computed from CC density:
3791
-------------------------------------
3792
One-electron energy = 0.147607724684425
3793
IJKL energy = 0.028647721804461
3794
IJKA energy = -0.001096961610916
3795
IJAB energy = -0.228125954237030
3796
IBJA energy = -0.093196366496026
3797
CIAB energy = -0.004277877330650
3798
ABCD energy = 0.033287042073074
3799
Total two-electron energy = -0.264762395797087
3800
CCSD(T) correlation energy = -0.117154671112661
3801
Total CCSD(T) energy = -39.043712106518640
3803
Energies re-computed from Fock-adjusted CC density:
3804
---------------------------------------------------
3805
One-electron energy = 0.094255268356783
3806
IJKL energy = -0.355454244389837
3807
IJKA energy = 0.008686297354585
3808
IJAB energy = -0.228125954237030
3809
IBJA energy = 0.334474797060345
3810
CIAB energy = -0.004277877330650
3811
ABCD energy = 0.033287042073074
3812
Total two-electron energy = -0.211409939469514
3813
CCSD(T) correlation energy = -0.117154671112731
3814
Total CCSD(T) energy = -39.043712106518711
3816
Energies re-computed from Mulliken density:
3817
-------------------------------------------
3818
One-electron energy = 0.094255268356783
3819
IjKl energy = -0.196596166215014
3820
IJKL energy = -0.115017213064921
3821
ijkl energy = -0.043840865109902
3822
IjKa+iJkA energy = 0.014040137461519
3823
IJKA energy = -0.022805400586472
3824
ijka energy = 0.017451560479538
3825
IjAb energy = -0.173807147977388
3826
IJAB energy = -0.042468014122981
3827
ijab energy = -0.004674823579926
3828
IBJA energy = 0.109626773127552
3829
ibja energy = 0.049682358829042
3830
iBjA+IbJa energy = 0.167989696547015
3831
cIaB+CiAb energy = -0.003611645381653
3832
CIAB energy = -0.000414216897294
3833
ciab energy = -0.000252015051703
3834
AbCd energy = 0.029049113653582
3835
ABCD energy = 0.003946764696169
3836
abcd energy = 0.000291163723323
3837
Total two-electron energy = -0.211409939469513
3838
CCSD(T) correlation energy = -0.117154671112731
3839
Total CCSD(T) energy = -39.043712106518711
3840
******************************************************************************
3841
CCDENSITY tstop called on orion.local
3842
Fri Jun 20 16:20:16 2008
3844
user time = 0.25 seconds = 0.00 minutes
3845
system time = 0.28 seconds = 0.00 minutes
3846
total time = 1 seconds = 0.02 minutes
3847
******************************************************************************
3848
TRANSQT tstart called on orion.local
3849
Fri Jun 20 16:20:16 2008
3852
**************************************************
3853
* TRANSQT: Program to transform integrals from *
3854
* the SO basis to the MO basis. *
3856
* Daniel, David, & Justin *
3858
**************************************************
3862
Wavefunction = CCSD_T
3863
Reference orbitals = UHF
3867
Delete Restricted Docc = No
3869
Memory (Mbytes) = 256.0
3871
First Tmp File = 150
3873
Source TEI File = 74
3882
Frozen Core OEI file = 35
3883
Sorted TEI file = 72
3884
Delete TEI source file = Yes
3885
Add TPDM Ref Part = No
3886
Do Bare OEI tranform = No
3887
Do FZC OEI tranform = No
3892
Print Sorted TE Ints = No
3893
Print Sorted OE Ints = No
3895
Check C Orthonormality = No
3900
Chkpt File Parameters:
3902
Number of irreps = 4
3906
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
3907
----- ----- ----- ------ ------ ------ ------ ------
3913
Nuclear Repulsion Energy = 6.0651896117
3914
Total SCF Energy = -38.9265574354
3916
Pre-sorting AA two-particle density...
3919
Pre-sorting AB two-particle density...
3922
Beginning AA/AB twopdm transform...
3923
Sorting AA/AB half-transformed twopdm...
3924
Finished AA/AB half-transformation...
3926
Pre-sorting BB two-particle density...
3929
Beginning BB twopdm transform...
3930
Sorting BB half-transformed twopdm...
3931
Finished BB half-transformation...
3932
Starting final half-transformation...
3934
Sorting AO-basis twopdm...
3936
AA/AB/BB twopdm transformation finished.
3937
AO-basis twopdm written to file77.
3939
Transforming one-electron integrals...
3940
One-pdm and lagrangian written to file76.
3941
******************************************************************************
3942
TRANSQT tstop called on orion.local
3943
Fri Jun 20 16:20:16 2008
3945
user time = 0.21 seconds = 0.00 minutes
3946
system time = 0.11 seconds = 0.00 minutes
3947
total time = 0 seconds = 0.00 minutes
3948
******************************************************************************
3949
cints tstart called on orion.local
3950
Fri Jun 20 16:20:16 2008
3952
--------------------------------------------
3953
CINTS: An integrals program written in C
3954
Justin T. Fermann and Edward F. Valeev
3955
--------------------------------------------
3960
Integral tolerance = 1e-15
3961
Max. memory to use = 2500000 double words
3962
Number of threads = 1
3963
LIBINT's real type length = 64 bit
3965
-CALCULATION CONSTANTS:
3966
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
3968
Number of atomic orbitals = 25
3969
Number of symmetry orbitals = 24
3970
Maximum AM in the basis = 2
3972
-SYMMETRY INFORMATION;
3973
Computational point group = C2v
3974
Number of irreps = 4
3975
Rotational invariance condition satisfied.
3976
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
3980
-CCSD_T forces in the reference frame (a.u.):
3982
------ ----------------- ----------------- -----------------
3983
1 0.000000000000 0.000000000000 -0.000105675174
3984
2 0.000000000000 -0.000087271796 0.000052837587
3985
3 0.000000000000 0.000087271796 0.000052837587
3987
******************************************************************************
3988
cints tstop called on orion.local
3989
Fri Jun 20 16:20:16 2008
3991
user time = 0.28 seconds = 0.00 minutes
3992
system time = 0.01 seconds = 0.00 minutes
3993
total time = 0 seconds = 0.00 minutes
3995
------------------------------------------------------
3996
OPTKING: for internal coordinate optimizations
3997
------------------------------------------------------
3999
Cartesian geometry and possibly gradient in a.u. with masses
4000
6.0 12.00000000 0.0000000000 0.0000000000 -0.1207107499
4001
1.0 1.00782503 0.0000000000 1.8907682539 0.7186411096
4002
1.0 1.00782503 0.0000000000 -1.8907682539 0.7186411096
4003
0.0000000000 0.0000000000 -0.0001056752
4004
0.0000000000 -0.0000872718 0.0000528376
4005
0.0000000000 0.0000872718 0.0000528376
4007
Searching for geometrical constraints...none found.
4009
Simple Internal Coordinates and Values
4011
(1 1 2) (1.09470852)
4012
(2 1 3) (1.09470852)
4014
(3 2 1 3) (132.12511375)
4016
** Taking normal optimization step. **
4018
Current CCSD_T energy before step -39.0437121057
4020
Taking geometry step number 4
4022
BuB^t Determinant: 2.171380e+00
4024
Force Constants read from PSIF_OPTKING
4026
Performing BFGS update with previous 3 gradient(s).
4028
Scaling displacements by 1.000000
4030
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
4031
Value Force Displacement New Value
4032
1 1.09470852 0.00048054 0.00004734 1.09475586
4033
2 1.09470852 0.00048054 0.00004734 1.09475586
4034
3 2.30601826 0.00075491 0.00181880 2.30783706
4035
MAX force: 0.0007549131 RMS force: 0.0005864395
4037
Back-transformation to cartesian coordinates...
4038
Iter RMS Delta(dx) RMS Delta(dq)
4039
2 0.000418924896 0.000000372398
4040
3 0.000000207641 0.000000000000
4041
4 0.000000000000 0.000000000000
4042
Convergence to displaced geometry took 4 iterations.
4044
New Cartesian Geometry in a.u.
4045
6.0 0.0000000000 0.0000000000 -0.1204686262
4046
1.0 0.0000000000 1.8916125760 0.7171996471
4047
1.0 0.0000000000 -1.8916125760 0.7171996471
4049
Geometry written to chkpt
4051
******** OPTKING execution completed ********
4053
******************************************************************************
4054
cints tstart called on orion.local
4055
Fri Jun 20 16:20:17 2008
4057
--------------------------------------------
4058
CINTS: An integrals program written in C
4059
Justin T. Fermann and Edward F. Valeev
4060
--------------------------------------------
4065
Integral tolerance = 1e-15
4066
Max. memory to use = 2500000 double words
4067
Number of threads = 1
4068
LIBINT's real type length = 64 bit
4070
-CALCULATION CONSTANTS:
4071
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
4073
Number of atomic orbitals = 25
4074
Number of symmetry orbitals = 24
4075
Maximum AM in the basis = 2
4077
-SYMMETRY INFORMATION;
4078
Computational point group = C2v
4079
Number of irreps = 4
4081
Wrote 11412 two-electron integrals to IWL file 33
4083
******************************************************************************
4084
cints tstop called on orion.local
4085
Fri Jun 20 16:20:17 2008
4087
user time = 0.07 seconds = 0.00 minutes
4088
system time = 0.01 seconds = 0.00 minutes
4089
total time = 0 seconds = 0.00 minutes
4090
******************************************************************************
4091
SCF tstart called on orion.local
4092
Fri Jun 20 16:20:17 2008
4095
------------------------------------------
4097
CSCF3.0: An SCF program written in C
4099
Written by too many people to mention here
4101
------------------------------------------
4102
label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
4113
nuclear repulsion energy 6.0648207375111
4115
using old vector from file30 as initial guess
4116
energy from old vector: -38.92655744
4118
level shift = 0.100000
4120
level shifting will stop after 10 cycles
4121
diis scale factor = 1.000000
4122
iterations before extrapolation = 0
4123
6 error matrices will be kept
4125
keeping integrals in 92528 bytes of core
4127
The lowest eigenvalue of the overlap matrix was 1.825065e-02
4130
Reading Occupations from checkpoint file.
4132
Symmetry block: A1 A2 B1 B2
4136
reading integrals in the IWL format from files 33,35,36,37
4138
5210 integrals written to file92 in 1 buffers
4139
0 integrals written to file93 in 1 buffers
4140
wrote 0 integrals to file92
4142
iter total energy delta E delta P diiser
4143
1 -38.9265519968 4.499137e+01 0.000000e+00 0.000000e+00
4144
2 -38.9265520731 7.635118e-08 1.107727e-05 1.443367e-04
4145
3 -38.9265520848 1.167028e-08 4.013742e-06 3.660256e-05
4146
4 -38.9265520867 1.928932e-09 1.582724e-06 1.572865e-05
4147
5 -38.9265520868 1.012310e-10 3.793114e-07 2.893456e-06
4148
6 -38.9265520868 6.338041e-12 9.065454e-08 7.847939e-07
4149
7 -38.9265520868 1.001865e-12 3.695116e-08 2.821878e-07
4150
8 -38.9265520868 1.065814e-13 1.215383e-08 1.152557e-07
4151
9 -38.9265520868 5.684342e-14 4.967535e-09 3.707777e-08
4152
10 -38.9265520868 1.421085e-14 7.806555e-10 4.824921e-09
4153
11 -38.9265520868 -2.842171e-14 2.532722e-10 1.285301e-09
4154
12 -38.9265520868 0.000000e+00 4.806632e-11 2.753670e-10
4156
Correcting phases of orbitals of spin type 0.
4158
Correcting phases of orbitals of spin type 1.
4160
Orbital energies (a.u.):
4162
Alpha Occupied orbitals
4163
1A1 -11.271281 2A1 -0.943049 1B2 -0.607659
4164
3A1 -0.450633 1B1 -0.407875
4166
Alpha Unoccupied orbitals
4167
4A1 0.195859 2B2 0.254609 5A1 0.597748
4168
2B1 0.654666 3B2 0.667504 6A1 0.673915
4169
4B2 0.887386 7A1 0.989072 1A2 1.156305
4170
8A1 1.276605 3B1 1.290405 5B2 1.550674
4171
9A1 1.717920 4B1 1.874059 6B2 2.065308
4172
2A2 2.162153 10A1 2.221783 7B2 2.729177
4175
Beta Occupied orbitals
4176
1A1 -11.222240 2A1 -0.769226 1B2 -0.575083
4178
Beta Unoccupied orbitals
4179
3A1 0.132134 1B1 0.159361 4A1 0.221265
4180
2B2 0.275467 5A1 0.643434 3B2 0.705765
4181
6A1 0.823393 2B1 0.824499 4B2 0.932691
4182
7A1 1.049231 1A2 1.228856 8A1 1.412598
4183
3B1 1.438788 5B2 1.565801 9A1 1.783294
4184
4B1 1.906381 6B2 2.117342 2A2 2.209212
4185
10A1 2.247210 7B2 2.748255 11A1 2.899332
4188
* SCF total energy = -38.926552086843
4189
kinetic energy = 38.852112058605
4190
nuc. attr. energy = -102.587811662099
4191
elec. rep. energy = 24.809147516650
4192
potential energy = -77.778664145449
4193
virial theorem = 1.998087679893
4194
wavefunction norm = 1.000000000000
4195
<S^2> = 2.015846676733
4196
******************************************************************************
4197
SCF tstop called on orion.local
4198
Fri Jun 20 16:20:17 2008
4200
user time = 0.02 seconds = 0.00 minutes
4201
system time = 0.01 seconds = 0.00 minutes
4202
total time = 0 seconds = 0.00 minutes
4203
******************************************************************************
4204
TRANSQT tstart called on orion.local
4205
Fri Jun 20 16:20:17 2008
4208
**************************************************
4209
* TRANSQT2: Program to transform integrals from *
4210
* the SO basis to the MO basis. *
4212
* Daniel, David, & Justin *
4213
**************************************************
4218
Wave function = CCSD_T
4224
Delete TEI File = Yes
4225
Memory (Mbytes) = 256.0
4229
--------------------
4230
Number of irreps = 4
4233
Number of active MOs = 24
4235
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
4236
----- ----- ------ ------ ------ ------ ------
4242
Nuclear Rep. energy (chkpt) = 6.06482073751108
4243
SCF energy (chkpt) = -38.92655208684332
4245
Presorting SO-basis two-electron integrals.
4246
Sorting File: SO Ints (pq,rs) nbuckets = 1
4247
Frozen-core energy = 0.000000000000000
4248
Starting AA/AB first half-transformation.
4249
Sorting AA/AB half-transformed integrals.
4250
Starting AA second half-transformation.
4251
Starting AB second half-transformation.
4252
Starting BB first half-transformation.
4253
Sorting BB half-transformed integrals.
4254
Starting BB second half-transformation.
4255
Two-electron integral transformation complete.
4256
******************************************************************************
4257
TRANSQT tstop called on orion.local
4258
Fri Jun 20 16:20:17 2008
4260
user time = 0.08 seconds = 0.00 minutes
4261
system time = 0.06 seconds = 0.00 minutes
4262
total time = 0 seconds = 0.00 minutes
4263
******************************************************************************
4264
CCSORT tstart called on orion.local
4265
Fri Jun 20 16:20:17 2008
4268
**************************
4272
**************************
4277
Wave function = CCSD_T
4280
Memory (Mbytes) = 256.0
4289
--------------------
4290
Number of irreps = 4
4292
Number of active MOs = 24
4294
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
4295
----- ----- ------ ------ ------ ------ ------
4301
Nuclear Rep. energy (chkpt) = 6.06482073751108
4302
SCF energy (chkpt) = -38.92655208684332
4304
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
4305
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
4306
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
4307
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
4308
Total: 0.008 (MW) / 0.061 (MB)
4310
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.027 (MB)
4311
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.014 (MB)
4312
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.018 (MB)
4313
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.031 (MB)
4314
Total: 0.011 (MW) / 0.090 (MB)
4316
Size of irrep 0 of <Ab|Cd> integrals: 0.015 (MW) / 0.123 (MB)
4317
Size of irrep 1 of <Ab|Cd> integrals: 0.006 (MW) / 0.046 (MB)
4318
Size of irrep 2 of <Ab|Cd> integrals: 0.007 (MW) / 0.055 (MB)
4319
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
4320
Total: 0.041 (MW) / 0.332 (MB)
4322
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
4323
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
4324
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
4325
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
4326
Total: 0.009 (MW) / 0.073 (MB)
4328
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
4329
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
4330
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
4331
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
4332
Total: 0.008 (MW) / 0.060 (MB)
4334
Size of irrep 0 of <Ia|Bc> integrals: 0.005 (MW) / 0.037 (MB)
4335
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.010 (MB)
4336
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.015 (MB)
4337
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.027 (MB)
4338
Total: 0.011 (MW) / 0.089 (MB)
4340
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.022 (MB)
4341
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.004 (MB)
4342
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
4343
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
4344
Total: 0.006 (MW) / 0.050 (MB)
4346
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB)
4347
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
4348
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
4349
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
4350
Total: 0.002 (MW) / 0.014 (MB)
4353
Sorting File: A <IJ|KL> nbuckets = 1
4354
Sorting File: B <AB|CD> nbuckets = 1
4355
Sorting File: C <IA|JB> nbuckets = 1
4356
Sorting File: D <IJ|AB> nbuckets = 1
4357
Sorting File: E <AI|JK> nbuckets = 1
4358
Sorting File: F <IA|BC> nbuckets = 1
4359
Sorting File: F <AI|BC> nbuckets = 1
4360
Sorting File: A <ij|kl> nbuckets = 1
4361
Sorting File: B <ab|cd> nbuckets = 1
4362
Sorting File: C <ia|jb> nbuckets = 1
4363
Sorting File: D <ij|ab> nbuckets = 1
4364
Sorting File: E <ai|jk> nbuckets = 1
4365
Sorting File: F <ia|bc> nbuckets = 1
4366
Sorting File: F <ai|bc> nbuckets = 1
4367
Sorting File: A <Ij|Kl> nbuckets = 1
4368
Sorting File: B <Ab|Cd> nbuckets = 1
4369
Sorting File: C <Ia|Jb> nbuckets = 1
4370
Sorting File: C <Ai|Bj> nbuckets = 1
4371
Sorting File: D <Ij|Ab> nbuckets = 1
4372
Sorting File: E <Ai|Jk> nbuckets = 1
4373
Sorting File: E <Ij|Ka> nbuckets = 1
4374
Sorting File: F <Ia|Bc> nbuckets = 1
4375
Sorting File: F <aI|bC> nbuckets = 1
4376
Sorting File: F <Ab|Ci> nbuckets = 1
4377
Sorting File: F <Ai|Bc> nbuckets = 1
4378
One-electron energy = -63.73569960349379
4379
Two-electron (AA) energy = 5.37934372461514
4380
Two-electron (BB) energy = 1.63481347414830
4381
Two-electron (AB) energy = 11.73016958037596
4382
Two-electron energy = 18.74432677913940
4383
Frozen-core energy (transqt) = 0.00000000000000
4384
Reference energy = -38.92655208684331
4385
******************************************************************************
4386
CCSORT tstop called on orion.local
4387
Fri Jun 20 16:20:18 2008
4389
user time = 0.13 seconds = 0.00 minutes
4390
system time = 0.14 seconds = 0.00 minutes
4391
total time = 1 seconds = 0.02 minutes
4392
******************************************************************************
4393
CCENERGY tstart called on orion.local
4394
Fri Jun 20 16:20:18 2008
4396
**************************
4400
**************************
4402
Nuclear Rep. energy (chkpt) = 6.064820737511083
4403
SCF energy (chkpt) = -38.926552086843316
4404
Reference energy (file100) = -38.926552086843309
4408
Wave function = CCSD_T
4410
Memory (Mbytes) = 256.0
4412
Convergence = 1.0e-07
4421
# Amps to Print = 10
4422
Print MP2 Amps? = No
4423
Analyze T2 Amps = No
4424
Print Pair Ener = No
4427
Using old T1 amplitudes.
4428
Using old T2 amplitudes.
4429
Solving CC Amplitude Equations
4430
------------------------------
4431
Iter Energy RMS T1Diag D1Diag New D1Diag
4432
---- --------------------- --------- ---------- ---------- ----------
4433
0 -0.115365818934635 0.000e+00 0.011153 0.000000 0.000000
4434
1 -0.115368304139087 2.847e-04 0.011153 0.000000 0.000000
4435
2 -0.115369280359375 7.243e-05 0.011155 0.000000 0.000000
4436
3 -0.115369615895037 1.594e-05 0.011156 0.000000 0.000000
4437
4 -0.115369797371573 4.823e-06 0.011157 0.000000 0.000000
4438
5 -0.115369858622684 1.344e-06 0.011157 0.000000 0.000000
4439
6 -0.115369873915538 4.610e-07 0.011158 0.000000 0.000000
4440
7 -0.115369878596922 1.496e-07 0.011158 0.000000 0.000000
4441
8 -0.115369879065296 4.421e-08 0.011158 0.000000 0.000000
4443
Iterations converged.
4446
Largest TIA Amplitudes:
4458
Largest Tia Amplitudes:
4470
Largest TIJAB Amplitudes:
4471
3 2 10 2 0.0339813992
4472
3 2 11 4 0.0249772600
4473
4 3 8 1 -0.0220131771
4474
4 3 15 10 0.0205197844
4475
4 3 13 10 0.0205192343
4476
4 2 15 1 0.0175179612
4477
4 2 13 1 0.0173326727
4478
4 2 14 2 -0.0161677339
4479
3 1 10 3 -0.0152454844
4480
3 2 10 1 -0.0148157605
4482
Largest Tijab Amplitudes:
4483
2 1 11 9 0.0101387050
4484
2 1 15 1 0.0070532432
4485
2 1 16 0 0.0069260842
4486
2 1 17 0 -0.0064785139
4487
2 1 16 1 0.0063328497
4488
2 1 17 4 0.0062034973
4489
2 1 15 4 0.0061440119
4490
2 1 15 0 -0.0053216208
4491
2 1 16 3 0.0047674351
4492
2 1 12 9 0.0044145056
4494
Largest TIjAb Amplitudes:
4495
4 2 1 2 0.0361171065
4496
4 2 15 17 0.0346088614
4497
3 1 0 11 0.0285773790
4498
3 1 1 11 0.0283658979
4499
2 1 4 0 -0.0271264321
4500
4 2 13 15 0.0264509639
4501
2 1 11 11 -0.0263645944
4502
3 1 11 0 0.0258904712
4503
2 2 2 17 0.0258373231
4504
3 2 10 17 -0.0253624819
4506
SCF energy (chkpt) = -38.926552086843316
4507
Reference energy (file100) = -38.926552086843309
4508
MP2 correlation energy = -0.095183179753866
4509
* MP2 total energy = -39.021735266597176
4510
CCSD correlation energy = -0.115369879065296
4511
* CCSD total energy = -39.041921965908607
4513
******************************************************************************
4514
CCENERGY tstop called on orion.local
4515
Fri Jun 20 16:20:21 2008
4517
user time = 0.55 seconds = 0.01 minutes
4518
system time = 0.53 seconds = 0.01 minutes
4519
total time = 3 seconds = 0.05 minutes
4520
******************************************************************************
4521
CCTRIPLES tstart called on orion.local
4522
Fri Jun 20 16:20:21 2008
4524
**************************
4528
**************************
4531
Wave function = CCSD_T
4534
Nuclear Rep. energy (chkpt) = 6.064820737511083
4535
SCF energy (chkpt) = -38.926552086843316
4536
Reference energy (file100) = -38.926552086843309
4537
CCSD energy (file100) = -0.115369879065296
4538
Total CCSD energy (file100) = -39.041921965908607
4540
Number of ijk index combinations:
4546
AAA (T) energy = -0.000063849743381
4547
BBB (T) energy = -0.000000072363460
4548
AAB (T) energy = -0.001371949476830
4549
ABB (T) energy = -0.000354433652636
4550
(T) energy = -0.001790305236308
4551
* CCSD(T) total energy = -39.043712271144912
4553
Computing (T) contributions to CC density...
4554
E(T) AAA = -0.000063849743381
4555
AAA contributions complete.
4556
E(T) BBB = -0.000000072363460
4557
BBB contributions complete.
4558
E(T) AAB = -0.001371949476830
4559
AAB contributions complete.
4560
E(T) BBA = -0.000354433652636
4561
BBA contributions complete.
4563
******************************************************************************
4564
CCTRIPLES tstop called on orion.local
4565
Fri Jun 20 16:20:25 2008
4567
user time = 2.79 seconds = 0.05 minutes
4568
system time = 1.69 seconds = 0.03 minutes
4569
total time = 4 seconds = 0.07 minutes
4570
******************************************************************************
4571
CCHBAR tstart called on orion.local
4572
Fri Jun 20 16:20:25 2008
4575
**************************
4579
**************************
4581
******************************************************************************
4582
CCHBAR tstop called on orion.local
4583
Fri Jun 20 16:20:26 2008
4585
user time = 0.10 seconds = 0.00 minutes
4586
system time = 0.11 seconds = 0.00 minutes
4587
total time = 1 seconds = 0.02 minutes
4588
******************************************************************************
4589
CCLAMBDA tstart called on orion.local
4590
Fri Jun 20 16:20:26 2008
4593
**************************
4595
**************************
4598
Nuclear Rep. energy (chkpt) = 6.064820737511083
4599
Reference (chkpt) = 2
4600
SCF energy (chkpt) = -38.926552086843316
4601
Reference energy (CC_INFO) = -38.926552086843309
4606
Convergence = 1.0e-07
4614
Paramaters for left-handed eigenvectors:
4615
Irr Root Ground-State? EOM energy R0
4616
1 0 0 Yes 0.0000000000 1.0000000000
4617
Labels for eigenvector 1:
4618
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
4619
Symmetry of left-hand state: B1
4620
Symmetry of left-hand eigenvector: A1
4621
Using old L1 amplitudes.
4622
Using old L2 amplitudes.
4624
Solving Lambda Equations
4625
------------------------
4626
Iter PseudoEnergy or Norm RMS
4627
---- --------------------- --------
4628
0 -0.115843664174530 0.000e+00
4629
1 -0.115845598625667 2.777e-04
4630
2 -0.115846520079081 7.666e-05
4631
3 -0.115846802599076 1.645e-05
4632
4 -0.115846966527605 4.891e-06
4633
5 -0.115847028680731 1.448e-06
4634
6 -0.115847043659394 5.034e-07
4635
7 -0.115847047633045 1.606e-07
4636
8 -0.115847048128391 4.782e-08
4638
Largest LIA Amplitudes:
4650
Largest Lia Amplitudes:
4662
Largest LIJAB Amplitudes:
4663
3 2 10 2 0.0340702738
4664
3 2 11 4 0.0246696276
4665
4 3 8 1 -0.0223518101
4666
4 3 13 10 0.0213056813
4667
4 3 15 10 0.0207307352
4668
4 2 13 1 0.0182619063
4669
4 2 15 1 0.0176632820
4670
4 2 14 2 -0.0163861352
4671
3 1 10 3 -0.0151870712
4672
3 1 10 0 0.0148408545
4674
Largest Lijab Amplitudes:
4675
2 1 11 9 0.0103209523
4676
2 1 15 1 0.0078210960
4677
2 1 16 0 0.0074062050
4678
2 1 17 0 -0.0069801557
4679
2 1 17 4 0.0065996979
4680
2 1 16 1 0.0065993587
4681
2 1 15 4 0.0065461115
4682
2 1 15 0 -0.0061858711
4683
2 1 16 3 0.0049038139
4684
2 1 12 9 0.0045835554
4686
Largest LIjAb Amplitudes:
4687
4 2 1 2 0.0368048892
4688
4 2 15 17 0.0347957851
4689
3 1 0 11 0.0308464091
4690
3 1 1 11 0.0295317075
4691
4 2 13 15 0.0276394410
4692
2 1 4 0 -0.0275752164
4693
2 1 11 11 -0.0265345453
4694
3 1 11 0 0.0263260481
4695
2 2 2 17 0.0261681227
4696
3 2 10 15 -0.0259185431
4698
Iterations converged.
4700
Overlap <L|e^T> = 0.94800328192
4701
******************************************************************************
4702
CCLAMBDA tstop called on orion.local
4703
Fri Jun 20 16:20:26 2008
4705
user time = 0.25 seconds = 0.00 minutes
4706
system time = 0.23 seconds = 0.00 minutes
4707
total time = 0 seconds = 0.00 minutes
4708
******************************************************************************
4709
CCDENSITY tstart called on orion.local
4710
Fri Jun 20 16:20:26 2008
4713
**************************
4717
**************************
4722
Wave function = CCSD_T
4733
Nuclear Rep. energy (chkpt) = 6.064820737511083
4734
SCF energy (chkpt) = -38.926552086843316
4735
Reference energy (file100) = -38.926552086843309
4736
CCSD energy (CC_INFO) = -0.115369879065296
4737
(T) energy (CC_INFO) = -0.001790305236308
4738
Total CCSD(T) energy(CC_INFO) = -39.043712271144912
4739
Number of States = 1
4741
Ground? State EOM Energy R0
4742
Yes 0A1 0.0000000000 1.00000000
4744
Energies re-computed from CC density:
4745
-------------------------------------
4746
One-electron energy = 0.147620216004702
4747
IJKL energy = 0.028650855716204
4748
IJKA energy = -0.001097621260755
4749
IJAB energy = -0.228135534912129
4750
IBJA energy = -0.093210063297836
4751
CIAB energy = -0.004279029037527
4752
ABCD energy = 0.033290991502965
4753
Total two-electron energy = -0.264780401289077
4754
CCSD(T) correlation energy = -0.117160185284374
4755
Total CCSD(T) energy = -39.043712272127685
4757
Energies re-computed from Fock-adjusted CC density:
4758
---------------------------------------------------
4759
One-electron energy = 0.094252865642916
4760
IJKL energy = -0.355502952562814
4761
IJKA energy = 0.008694366977735
4762
IJAB energy = -0.228135534912129
4763
IBJA energy = 0.334519107104668
4764
CIAB energy = -0.004279029037527
4765
ABCD energy = 0.033290991502965
4766
Total two-electron energy = -0.211413050927101
4767
CCSD(T) correlation energy = -0.117160185284185
4768
Total CCSD(T) energy = -39.043712272127493
4770
Energies re-computed from Mulliken density:
4771
-------------------------------------------
4772
One-electron energy = 0.094252865642916
4773
IjKl energy = -0.196622053426358
4774
IJKL energy = -0.115037246044505
4775
ijkl energy = -0.043843653091952
4776
IjKa+iJkA energy = 0.014049892067625
4777
IJKA energy = -0.022821093871823
4778
ijka energy = 0.017465568781933
4779
IjAb energy = -0.173813060144487
4780
IJAB energy = -0.042473520093162
4781
ijab energy = -0.004673567336209
4782
IBJA energy = 0.109641896781345
4783
ibja energy = 0.049689749242357
4784
iBjA+IbJa energy = 0.168012073742697
4785
cIaB+CiAb energy = -0.003612860460529
4786
CIAB energy = -0.000414055608909
4787
ciab energy = -0.000252112968089
4788
AbCd energy = 0.029052647305507
4789
ABCD energy = 0.003947346081187
4790
abcd energy = 0.000290998116271
4791
Total two-electron energy = -0.211413050927101
4792
CCSD(T) correlation energy = -0.117160185284185
4793
Total CCSD(T) energy = -39.043712272127493
4794
******************************************************************************
4795
CCDENSITY tstop called on orion.local
4796
Fri Jun 20 16:20:27 2008
4798
user time = 0.22 seconds = 0.00 minutes
4799
system time = 0.25 seconds = 0.00 minutes
4800
total time = 1 seconds = 0.02 minutes
4801
******************************************************************************
4802
TRANSQT tstart called on orion.local
4803
Fri Jun 20 16:20:27 2008
4806
**************************************************
4807
* TRANSQT: Program to transform integrals from *
4808
* the SO basis to the MO basis. *
4810
* Daniel, David, & Justin *
4812
**************************************************
4816
Wavefunction = CCSD_T
4817
Reference orbitals = UHF
4821
Delete Restricted Docc = No
4823
Memory (Mbytes) = 256.0
4825
First Tmp File = 150
4827
Source TEI File = 74
4836
Frozen Core OEI file = 35
4837
Sorted TEI file = 72
4838
Delete TEI source file = Yes
4839
Add TPDM Ref Part = No
4840
Do Bare OEI tranform = No
4841
Do FZC OEI tranform = No
4846
Print Sorted TE Ints = No
4847
Print Sorted OE Ints = No
4849
Check C Orthonormality = No
4854
Chkpt File Parameters:
4856
Number of irreps = 4
4860
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
4861
----- ----- ----- ------ ------ ------ ------ ------
4867
Nuclear Repulsion Energy = 6.0648207375
4868
Total SCF Energy = -38.9265520868
4870
Pre-sorting AA two-particle density...
4873
Pre-sorting AB two-particle density...
4876
Beginning AA/AB twopdm transform...
4877
Sorting AA/AB half-transformed twopdm...
4878
Finished AA/AB half-transformation...
4880
Pre-sorting BB two-particle density...
4883
Beginning BB twopdm transform...
4884
Sorting BB half-transformed twopdm...
4885
Finished BB half-transformation...
4886
Starting final half-transformation...
4888
Sorting AO-basis twopdm...
4890
AA/AB/BB twopdm transformation finished.
4891
AO-basis twopdm written to file77.
4893
Transforming one-electron integrals...
4894
One-pdm and lagrangian written to file76.
4895
******************************************************************************
4896
TRANSQT tstop called on orion.local
4897
Fri Jun 20 16:20:27 2008
4899
user time = 0.21 seconds = 0.00 minutes
4900
system time = 0.11 seconds = 0.00 minutes
4901
total time = 0 seconds = 0.00 minutes
4902
******************************************************************************
4903
cints tstart called on orion.local
4904
Fri Jun 20 16:20:27 2008
4906
--------------------------------------------
4907
CINTS: An integrals program written in C
4908
Justin T. Fermann and Edward F. Valeev
4909
--------------------------------------------
4914
Integral tolerance = 1e-15
4915
Max. memory to use = 2500000 double words
4916
Number of threads = 1
4917
LIBINT's real type length = 64 bit
4919
-CALCULATION CONSTANTS:
4920
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
4922
Number of atomic orbitals = 25
4923
Number of symmetry orbitals = 24
4924
Maximum AM in the basis = 2
4926
-SYMMETRY INFORMATION;
4927
Computational point group = C2v
4928
Number of irreps = 4
4929
Rotational invariance condition satisfied.
4930
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
4934
-CCSD_T forces in the reference frame (a.u.):
4936
------ ----------------- ----------------- -----------------
4937
1 0.000000000000 0.000000000000 -0.000002106304
4938
2 0.000000000000 -0.000001464722 0.000001053152
4939
3 0.000000000000 0.000001464722 0.000001053152
4941
******************************************************************************
4942
cints tstop called on orion.local
4943
Fri Jun 20 16:20:28 2008
4945
user time = 0.29 seconds = 0.00 minutes
4946
system time = 0.01 seconds = 0.00 minutes
4947
total time = 1 seconds = 0.02 minutes
4949
------------------------------------------------------
4950
OPTKING: for internal coordinate optimizations
4951
------------------------------------------------------
4953
Cartesian geometry and possibly gradient in a.u. with masses
4954
6.0 12.00000000 0.0000000000 0.0000000000 -0.1204686262
4955
1.0 1.00782503 0.0000000000 1.8916125760 0.7171996471
4956
1.0 1.00782503 0.0000000000 -1.8916125760 0.7171996471
4957
0.0000000000 0.0000000000 -0.0000021063
4958
0.0000000000 -0.0000014647 0.0000010532
4959
0.0000000000 0.0000014647 0.0000010532
4961
Searching for geometrical constraints...none found.
4963
Simple Internal Coordinates and Values
4965
(1 1 2) (1.09475586)
4966
(2 1 3) (1.09475586)
4968
(3 2 1 3) (132.22932318)
4970
** Taking normal optimization step. **
4972
Current CCSD_T energy before step -39.0437122711
4974
Taking geometry step number 5
4976
BuB^t Determinant: 2.171408e+00
4978
Force Constants read from PSIF_OPTKING
4980
Performing BFGS update with previous 4 gradient(s).
4982
Scaling displacements by 1.000000
4984
Internal Coordinate Update in Ang or Rad, aJ/Ang or aJ/Rad
4985
Value Force Displacement New Value
4986
1 1.09475586 0.00000752 0.00000065 1.09475651
4987
2 1.09475586 0.00000752 0.00000065 1.09475651
4988
3 2.30783706 0.00001403 0.00003458 2.30787164
4989
MAX force: 0.0000140345 RMS force: 0.0000101668
4991
Back-transformation to cartesian coordinates...
4992
Iter RMS Delta(dx) RMS Delta(dq)
4993
2 0.000007947218 0.000000000134
4994
3 0.000000000075 0.000000000000
4995
Convergence to displaced geometry took 3 iterations.
4997
New Cartesian Geometry in a.u.
4998
6.0 0.0000000000 0.0000000000 -0.1204639939
4999
1.0 0.0000000000 1.8916281859 0.7171720692
5000
1.0 0.0000000000 -1.8916281859 0.7171720692
5002
Geometry written to chkpt
5004
******** OPTKING execution completed ********
5006
******************************************************************************
5007
cints tstart called on orion.local
5008
Fri Jun 20 16:20:28 2008
5010
--------------------------------------------
5011
CINTS: An integrals program written in C
5012
Justin T. Fermann and Edward F. Valeev
5013
--------------------------------------------
5018
Integral tolerance = 1e-15
5019
Max. memory to use = 2500000 double words
5020
Number of threads = 1
5021
LIBINT's real type length = 64 bit
5023
-CALCULATION CONSTANTS:
5024
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
5026
Number of atomic orbitals = 25
5027
Number of symmetry orbitals = 24
5028
Maximum AM in the basis = 2
5030
-SYMMETRY INFORMATION;
5031
Computational point group = C2v
5032
Number of irreps = 4
5034
Wrote 11412 two-electron integrals to IWL file 33
5036
******************************************************************************
5037
cints tstop called on orion.local
5038
Fri Jun 20 16:20:28 2008
5040
user time = 0.06 seconds = 0.00 minutes
5041
system time = 0.01 seconds = 0.00 minutes
5042
total time = 0 seconds = 0.00 minutes
5043
******************************************************************************
5044
SCF tstart called on orion.local
5045
Fri Jun 20 16:20:28 2008
5048
------------------------------------------
5050
CSCF3.0: An SCF program written in C
5052
Written by too many people to mention here
5054
------------------------------------------
5055
label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
5066
nuclear repulsion energy 6.0648151043757
5068
using old vector from file30 as initial guess
5069
energy from old vector: -38.92655209
5071
level shift = 0.100000
5073
level shifting will stop after 10 cycles
5074
diis scale factor = 1.000000
5075
iterations before extrapolation = 0
5076
6 error matrices will be kept
5078
keeping integrals in 92528 bytes of core
5080
The lowest eigenvalue of the overlap matrix was 1.825081e-02
5083
Reading Occupations from checkpoint file.
5085
Symmetry block: A1 A2 B1 B2
5089
reading integrals in the IWL format from files 33,35,36,37
5091
5210 integrals written to file92 in 1 buffers
5092
0 integrals written to file93 in 1 buffers
5093
wrote 0 integrals to file92
5095
iter total energy delta E delta P diiser
5096
1 -38.9265519915 4.499137e+01 0.000000e+00 0.000000e+00
5097
2 -38.9265519915 2.761880e-11 2.102636e-07 2.747494e-06
5098
3 -38.9265519915 4.220624e-12 7.687385e-08 6.932171e-07
5099
4 -38.9265519915 7.318590e-13 3.028885e-08 2.975391e-07
5100
5 -38.9265519915 -2.842171e-14 7.269467e-09 5.396429e-08
5101
6 -38.9265519915 2.842171e-14 1.727276e-09 1.375796e-08
5102
7 -38.9265519915 3.552714e-14 7.319695e-10 5.659920e-09
5103
8 -38.9265519915 -1.421085e-14 1.914729e-10 1.481594e-09
5104
9 -38.9265519915 -2.131628e-14 4.972176e-11 3.835086e-10
5106
Correcting phases of orbitals of spin type 0.
5108
Correcting phases of orbitals of spin type 1.
5110
Orbital energies (a.u.):
5112
Alpha Occupied orbitals
5113
1A1 -11.271280 2A1 -0.943048 1B2 -0.607661
5114
3A1 -0.450630 1B1 -0.407874
5116
Alpha Unoccupied orbitals
5117
4A1 0.195858 2B2 0.254609 5A1 0.597743
5118
2B1 0.654667 3B2 0.667513 6A1 0.673913
5119
4B2 0.887388 7A1 0.989070 1A2 1.156303
5120
8A1 1.276610 3B1 1.290409 5B2 1.550658
5121
9A1 1.717920 4B1 1.874048 6B2 2.065321
5122
2A2 2.162163 10A1 2.221768 7B2 2.729174
5125
Beta Occupied orbitals
5126
1A1 -11.222240 2A1 -0.769225 1B2 -0.575086
5128
Beta Unoccupied orbitals
5129
3A1 0.132136 1B1 0.159361 4A1 0.221265
5130
2B2 0.275466 5A1 0.643426 3B2 0.705775
5131
6A1 0.823393 2B1 0.824500 4B2 0.932692
5132
7A1 1.049229 1A2 1.228854 8A1 1.412605
5133
3B1 1.438793 5B2 1.565786 9A1 1.783291
5134
4B1 1.906369 6B2 2.117354 2A2 2.209221
5135
10A1 2.247194 7B2 2.748251 11A1 2.899353
5138
* SCF total energy = -38.926551991518
5139
kinetic energy = 38.852108663956
5140
nuc. attr. energy = -102.587799469966
5141
elec. rep. energy = 24.809138814492
5142
potential energy = -77.778660655474
5143
virial theorem = 1.998087595131
5144
wavefunction norm = 1.000000000000
5145
<S^2> = 2.015847337945
5146
******************************************************************************
5147
SCF tstop called on orion.local
5148
Fri Jun 20 16:20:28 2008
5150
user time = 0.02 seconds = 0.00 minutes
5151
system time = 0.01 seconds = 0.00 minutes
5152
total time = 0 seconds = 0.00 minutes
5153
******************************************************************************
5154
TRANSQT tstart called on orion.local
5155
Fri Jun 20 16:20:28 2008
5158
**************************************************
5159
* TRANSQT2: Program to transform integrals from *
5160
* the SO basis to the MO basis. *
5162
* Daniel, David, & Justin *
5163
**************************************************
5168
Wave function = CCSD_T
5174
Delete TEI File = Yes
5175
Memory (Mbytes) = 256.0
5179
--------------------
5180
Number of irreps = 4
5183
Number of active MOs = 24
5185
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
5186
----- ----- ------ ------ ------ ------ ------
5192
Nuclear Rep. energy (chkpt) = 6.06481510437567
5193
SCF energy (chkpt) = -38.92655199151780
5195
Presorting SO-basis two-electron integrals.
5196
Sorting File: SO Ints (pq,rs) nbuckets = 1
5197
Frozen-core energy = 0.000000000000000
5198
Starting AA/AB first half-transformation.
5199
Sorting AA/AB half-transformed integrals.
5200
Starting AA second half-transformation.
5201
Starting AB second half-transformation.
5202
Starting BB first half-transformation.
5203
Sorting BB half-transformed integrals.
5204
Starting BB second half-transformation.
5205
Two-electron integral transformation complete.
5206
******************************************************************************
5207
TRANSQT tstop called on orion.local
5208
Fri Jun 20 16:20:28 2008
5210
user time = 0.08 seconds = 0.00 minutes
5211
system time = 0.06 seconds = 0.00 minutes
5212
total time = 0 seconds = 0.00 minutes
5213
******************************************************************************
5214
CCSORT tstart called on orion.local
5215
Fri Jun 20 16:20:28 2008
5218
**************************
5222
**************************
5227
Wave function = CCSD_T
5230
Memory (Mbytes) = 256.0
5239
--------------------
5240
Number of irreps = 4
5242
Number of active MOs = 24
5244
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
5245
----- ----- ------ ------ ------ ------ ------
5251
Nuclear Rep. energy (chkpt) = 6.06481510437567
5252
SCF energy (chkpt) = -38.92655199151780
5254
Size of irrep 0 of <AB|CD> integrals: 0.002 (MW) / 0.018 (MB)
5255
Size of irrep 1 of <AB|CD> integrals: 0.001 (MW) / 0.009 (MB)
5256
Size of irrep 2 of <AB|CD> integrals: 0.001 (MW) / 0.010 (MB)
5257
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.023 (MB)
5258
Total: 0.008 (MW) / 0.061 (MB)
5260
Size of irrep 0 of <ab|cd> integrals: 0.003 (MW) / 0.027 (MB)
5261
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.014 (MB)
5262
Size of irrep 2 of <ab|cd> integrals: 0.002 (MW) / 0.018 (MB)
5263
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.031 (MB)
5264
Total: 0.011 (MW) / 0.090 (MB)
5266
Size of irrep 0 of <Ab|Cd> integrals: 0.015 (MW) / 0.123 (MB)
5267
Size of irrep 1 of <Ab|Cd> integrals: 0.006 (MW) / 0.046 (MB)
5268
Size of irrep 2 of <Ab|Cd> integrals: 0.007 (MW) / 0.055 (MB)
5269
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.108 (MB)
5270
Total: 0.041 (MW) / 0.332 (MB)
5272
Size of irrep 0 of <IA|BC> integrals: 0.004 (MW) / 0.030 (MB)
5273
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.008 (MB)
5274
Size of irrep 2 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
5275
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.024 (MB)
5276
Total: 0.009 (MW) / 0.073 (MB)
5278
Size of irrep 0 of <ia|bc> integrals: 0.003 (MW) / 0.026 (MB)
5279
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.005 (MB)
5280
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
5281
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
5282
Total: 0.008 (MW) / 0.060 (MB)
5284
Size of irrep 0 of <Ia|Bc> integrals: 0.005 (MW) / 0.037 (MB)
5285
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.010 (MB)
5286
Size of irrep 2 of <Ia|Bc> integrals: 0.002 (MW) / 0.015 (MB)
5287
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.027 (MB)
5288
Total: 0.011 (MW) / 0.089 (MB)
5290
Size of irrep 0 of <iA|bC> integrals: 0.003 (MW) / 0.022 (MB)
5291
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.004 (MB)
5292
Size of irrep 2 of <iA|bC> integrals: 0.001 (MW) / 0.005 (MB)
5293
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
5294
Total: 0.006 (MW) / 0.050 (MB)
5296
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.007 (MB)
5297
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
5298
Size of irrep 2 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
5299
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
5300
Total: 0.002 (MW) / 0.014 (MB)
5303
Sorting File: A <IJ|KL> nbuckets = 1
5304
Sorting File: B <AB|CD> nbuckets = 1
5305
Sorting File: C <IA|JB> nbuckets = 1
5306
Sorting File: D <IJ|AB> nbuckets = 1
5307
Sorting File: E <AI|JK> nbuckets = 1
5308
Sorting File: F <IA|BC> nbuckets = 1
5309
Sorting File: F <AI|BC> nbuckets = 1
5310
Sorting File: A <ij|kl> nbuckets = 1
5311
Sorting File: B <ab|cd> nbuckets = 1
5312
Sorting File: C <ia|jb> nbuckets = 1
5313
Sorting File: D <ij|ab> nbuckets = 1
5314
Sorting File: E <ai|jk> nbuckets = 1
5315
Sorting File: F <ia|bc> nbuckets = 1
5316
Sorting File: F <ai|bc> nbuckets = 1
5317
Sorting File: A <Ij|Kl> nbuckets = 1
5318
Sorting File: B <Ab|Cd> nbuckets = 1
5319
Sorting File: C <Ia|Jb> nbuckets = 1
5320
Sorting File: C <Ai|Bj> nbuckets = 1
5321
Sorting File: D <Ij|Ab> nbuckets = 1
5322
Sorting File: E <Ai|Jk> nbuckets = 1
5323
Sorting File: E <Ij|Ka> nbuckets = 1
5324
Sorting File: F <Ia|Bc> nbuckets = 1
5325
Sorting File: F <aI|bC> nbuckets = 1
5326
Sorting File: F <Ab|Ci> nbuckets = 1
5327
Sorting File: F <Ai|Bc> nbuckets = 1
5328
One-electron energy = -63.73569080600989
5329
Two-electron (AA) energy = 5.37934420908013
5330
Two-electron (BB) energy = 1.63481187077562
5331
Two-electron (AB) energy = 11.73016763026068
5332
Two-electron energy = 18.74432371011642
5333
Frozen-core energy (transqt) = 0.00000000000000
5334
Reference energy = -38.92655199151781
5335
******************************************************************************
5336
CCSORT tstop called on orion.local
5337
Fri Jun 20 16:20:29 2008
5339
user time = 0.12 seconds = 0.00 minutes
5340
system time = 0.13 seconds = 0.00 minutes
5341
total time = 1 seconds = 0.02 minutes
5342
******************************************************************************
5343
CCENERGY tstart called on orion.local
5344
Fri Jun 20 16:20:29 2008
5346
**************************
5350
**************************
5352
Nuclear Rep. energy (chkpt) = 6.064815104375670
5353
SCF energy (chkpt) = -38.926551991517798
5354
Reference energy (file100) = -38.926551991517812
5358
Wave function = CCSD_T
5360
Memory (Mbytes) = 256.0
5362
Convergence = 1.0e-07
5371
# Amps to Print = 10
5372
Print MP2 Amps? = No
5373
Analyze T2 Amps = No
5374
Print Pair Ener = No
5377
Using old T1 amplitudes.
5378
Using old T2 amplitudes.
5379
Solving CC Amplitude Equations
5380
------------------------------
5381
Iter Energy RMS T1Diag D1Diag New D1Diag
5382
---- --------------------- --------- ---------- ---------- ----------
5383
0 -0.115369907942006 0.000e+00 0.011158 0.000000 0.000000
5384
1 -0.115369945747536 5.361e-06 0.011158 0.000000 0.000000
5385
2 -0.115369962166792 1.364e-06 0.011158 0.000000 0.000000
5386
3 -0.115369968272004 3.016e-07 0.011158 0.000000 0.000000
5387
4 -0.115369970366669 9.250e-08 0.011158 0.000000 0.000000
5389
Iterations converged.
5392
Largest TIA Amplitudes:
5404
Largest Tia Amplitudes:
5416
Largest TIJAB Amplitudes:
5417
3 2 10 2 0.0339822823
5418
3 2 11 4 0.0249774487
5419
4 3 8 1 -0.0220138967
5420
4 3 15 10 0.0205197690
5421
4 3 13 10 0.0205192242
5422
4 2 15 1 0.0175174785
5423
4 2 13 1 0.0173319975
5424
4 2 14 2 -0.0161672624
5425
3 1 10 3 -0.0152454896
5426
3 2 10 1 -0.0148141065
5428
Largest Tijab Amplitudes:
5429
2 1 11 9 0.0101386844
5430
2 1 15 1 0.0070533028
5431
2 1 16 0 0.0069260028
5432
2 1 17 0 -0.0064784774
5433
2 1 16 1 0.0063327238
5434
2 1 17 4 0.0062034927
5435
2 1 15 4 0.0061440019
5436
2 1 15 0 -0.0053215021
5437
2 1 16 3 0.0047672905
5438
2 1 12 9 0.0044144869
5440
Largest TIjAb Amplitudes:
5441
4 2 1 2 0.0361186279
5442
4 2 15 17 0.0346089364
5443
3 1 0 11 0.0285779019
5444
3 1 1 11 0.0283666725
5445
2 1 4 0 -0.0271265130
5446
4 2 13 15 0.0264506414
5447
2 1 11 11 -0.0263647038
5448
3 1 11 0 0.0258905691
5449
2 2 2 17 0.0258374853
5450
3 2 10 17 -0.0253624576
5452
SCF energy (chkpt) = -38.926551991517798
5453
Reference energy (file100) = -38.926551991517812
5454
MP2 correlation energy = -0.095183228222207
5455
* MP2 total energy = -39.021735219740016
5456
CCSD correlation energy = -0.115369970366669
5457
* CCSD total energy = -39.041921961884483
5459
******************************************************************************
5460
CCENERGY tstop called on orion.local
5461
Fri Jun 20 16:20:30 2008
5463
user time = 0.29 seconds = 0.00 minutes
5464
system time = 0.27 seconds = 0.00 minutes
5465
total time = 1 seconds = 0.02 minutes
5466
******************************************************************************
5467
CCTRIPLES tstart called on orion.local
5468
Fri Jun 20 16:20:30 2008
5470
**************************
5474
**************************
5477
Wave function = CCSD_T
5480
Nuclear Rep. energy (chkpt) = 6.064815104375670
5481
SCF energy (chkpt) = -38.926551991517798
5482
Reference energy (file100) = -38.926551991517812
5483
CCSD energy (file100) = -0.115369970366669
5484
Total CCSD energy (file100) = -39.041921961884483
5486
Number of ijk index combinations:
5492
AAA (T) energy = -0.000063849989813
5493
BBB (T) energy = -0.000000072361893
5494
AAB (T) energy = -0.001371951839216
5495
ABB (T) energy = -0.000354432930752
5496
(T) energy = -0.001790307121675
5497
* CCSD(T) total energy = -39.043712269006157
5499
Computing (T) contributions to CC density...
5500
E(T) AAA = -0.000063849989813
5501
AAA contributions complete.
5502
E(T) BBB = -0.000000072361893
5503
BBB contributions complete.
5504
E(T) AAB = -0.001371951839216
5505
AAB contributions complete.
5506
E(T) BBA = -0.000354432930752
5507
BBA contributions complete.
5509
******************************************************************************
5510
CCTRIPLES tstop called on orion.local
5511
Fri Jun 20 16:20:35 2008
5513
user time = 2.67 seconds = 0.04 minutes
5514
system time = 1.62 seconds = 0.03 minutes
5515
total time = 5 seconds = 0.08 minutes
5516
******************************************************************************
5517
CCHBAR tstart called on orion.local
5518
Fri Jun 20 16:20:35 2008
5521
**************************
5525
**************************
5527
******************************************************************************
5528
CCHBAR tstop called on orion.local
5529
Fri Jun 20 16:20:35 2008
5531
user time = 0.11 seconds = 0.00 minutes
5532
system time = 0.13 seconds = 0.00 minutes
5533
total time = 0 seconds = 0.00 minutes
5534
******************************************************************************
5535
CCLAMBDA tstart called on orion.local
5536
Fri Jun 20 16:20:35 2008
5539
**************************
5541
**************************
5544
Nuclear Rep. energy (chkpt) = 6.064815104375670
5545
Reference (chkpt) = 2
5546
SCF energy (chkpt) = -38.926551991517798
5547
Reference energy (CC_INFO) = -38.926551991517812
5552
Convergence = 1.0e-07
5560
Paramaters for left-handed eigenvectors:
5561
Irr Root Ground-State? EOM energy R0
5562
1 0 0 Yes 0.0000000000 1.0000000000
5563
Labels for eigenvector 1:
5564
LIA 0 -1, Lia 0 -1, LIJAB 0 -1, Lijab 0 -1, LIjAb 0 -1, 2LIjAb - LIjbA 0 -1
5565
Symmetry of left-hand state: B1
5566
Symmetry of left-hand eigenvector: A1
5567
Using old L1 amplitudes.
5568
Using old L2 amplitudes.
5570
Solving Lambda Equations
5571
------------------------
5572
Iter PseudoEnergy or Norm RMS
5573
---- --------------------- --------
5574
0 -0.115847081068242 0.000e+00
5575
1 -0.115847108993241 5.227e-06
5576
2 -0.115847124079985 1.443e-06
5577
3 -0.115847129171884 3.109e-07
5578
4 -0.115847130990191 9.374e-08
5580
Largest LIA Amplitudes:
5592
Largest Lia Amplitudes:
5604
Largest LIJAB Amplitudes:
5605
3 2 10 2 0.0340711500
5606
3 2 11 4 0.0246698047
5607
4 3 8 1 -0.0223525380
5608
4 3 13 10 0.0213056707
5609
4 3 15 10 0.0207307241
5610
4 2 13 1 0.0182612147
5611
4 2 15 1 0.0176627951
5612
4 2 14 2 -0.0163856284
5613
3 1 10 3 -0.0151870739
5614
3 1 10 0 0.0148408509
5616
Largest Lijab Amplitudes:
5617
2 1 11 9 0.0103209316
5618
2 1 15 1 0.0078211655
5619
2 1 16 0 0.0074061100
5620
2 1 17 0 -0.0069801099
5621
2 1 17 4 0.0065996944
5622
2 1 16 1 0.0065992232
5623
2 1 15 4 0.0065461035
5624
2 1 15 0 -0.0061857257
5625
2 1 16 3 0.0049036695
5626
2 1 12 9 0.0045835376
5628
Largest LIjAb Amplitudes:
5629
4 2 1 2 0.0368064373
5630
4 2 15 17 0.0347958518
5631
3 1 0 11 0.0308469789
5632
3 1 1 11 0.0295325342
5633
4 2 13 15 0.0276391014
5634
2 1 4 0 -0.0275752785
5635
2 1 11 11 -0.0265346510
5636
3 1 11 0 0.0263261286
5637
2 2 2 17 0.0261682710
5638
3 2 10 15 -0.0259185073
5640
Iterations converged.
5642
Overlap <L|e^T> = 0.94800314474
5643
******************************************************************************
5644
CCLAMBDA tstop called on orion.local
5645
Fri Jun 20 16:20:35 2008
5647
user time = 0.14 seconds = 0.00 minutes
5648
system time = 0.13 seconds = 0.00 minutes
5649
total time = 0 seconds = 0.00 minutes
5650
******************************************************************************
5651
CCDENSITY tstart called on orion.local
5652
Fri Jun 20 16:20:35 2008
5655
**************************
5659
**************************
5664
Wave function = CCSD_T
5675
Nuclear Rep. energy (chkpt) = 6.064815104375670
5676
SCF energy (chkpt) = -38.926551991517798
5677
Reference energy (file100) = -38.926551991517812
5678
CCSD energy (CC_INFO) = -0.115369970366669
5679
(T) energy (CC_INFO) = -0.001790307121675
5680
Total CCSD(T) energy(CC_INFO) = -39.043712269006157
5681
Number of States = 1
5683
Ground? State EOM Energy R0
5684
Yes 0A1 0.0000000000 1.00000000
5686
Energies re-computed from CC density:
5687
-------------------------------------
5688
One-electron energy = 0.147620425646690
5689
IJKL energy = 0.028650907885520
5690
IJKA energy = -0.001097633655629
5691
IJAB energy = -0.228135696969209
5692
IBJA energy = -0.093210292750370
5693
CIAB energy = -0.004279046081030
5694
ABCD energy = 0.033291055257340
5695
Total two-electron energy = -0.264780706313379
5696
CCSD(T) correlation energy = -0.117160280666689
5697
Total CCSD(T) energy = -39.043712272184500
5699
Energies re-computed from Fock-adjusted CC density:
5700
---------------------------------------------------
5701
One-electron energy = 0.094252847660684
5702
IJKL energy = -0.355503773467778
5703
IJKA energy = 0.008694496676143
5704
IJAB energy = -0.228135696969209
5705
IBJA energy = 0.334519836257263
5706
CIAB energy = -0.004279046081030
5707
ABCD energy = 0.033291055257340
5708
Total two-electron energy = -0.211413128327272
5709
CCSD(T) correlation energy = -0.117160280666588
5710
Total CCSD(T) energy = -39.043712272184401
5712
Energies re-computed from Mulliken density:
5713
-------------------------------------------
5714
One-electron energy = 0.094252847660684
5715
IjKl energy = -0.196622485969632
5716
IJKL energy = -0.115037596793748
5717
ijkl energy = -0.043843690704397
5718
IjKa+iJkA energy = 0.014050057310904
5719
IJKA energy = -0.022821384316969
5720
ijka energy = 0.017465823682208
5721
IjAb energy = -0.173813152118599
5722
IJAB energy = -0.042473625550918
5723
ijab energy = -0.004673542106203
5724
IBJA energy = 0.109642152955697
5725
ibja energy = 0.049689867077433
5726
iBjA+IbJa energy = 0.168012439030643
5727
cIaB+CiAb energy = -0.003612878893738
5728
CIAB energy = -0.000414052669190
5729
ciab energy = -0.000252114518101
5730
AbCd energy = 0.029052703222286
5731
ABCD energy = 0.003947357178148
5732
abcd energy = 0.000290994856905
5733
Total two-electron energy = -0.211413128327272
5734
CCSD(T) correlation energy = -0.117160280666588
5735
Total CCSD(T) energy = -39.043712272184401
5736
******************************************************************************
5737
CCDENSITY tstop called on orion.local
5738
Fri Jun 20 16:20:36 2008
5740
user time = 0.24 seconds = 0.00 minutes
5741
system time = 0.27 seconds = 0.00 minutes
5742
total time = 1 seconds = 0.02 minutes
5743
******************************************************************************
5744
TRANSQT tstart called on orion.local
5745
Fri Jun 20 16:20:36 2008
5748
**************************************************
5749
* TRANSQT: Program to transform integrals from *
5750
* the SO basis to the MO basis. *
5752
* Daniel, David, & Justin *
5754
**************************************************
5758
Wavefunction = CCSD_T
5759
Reference orbitals = UHF
5763
Delete Restricted Docc = No
5765
Memory (Mbytes) = 256.0
5767
First Tmp File = 150
5769
Source TEI File = 74
5778
Frozen Core OEI file = 35
5779
Sorted TEI file = 72
5780
Delete TEI source file = Yes
5781
Add TPDM Ref Part = No
5782
Do Bare OEI tranform = No
5783
Do FZC OEI tranform = No
5788
Print Sorted TE Ints = No
5789
Print Sorted OE Ints = No
5791
Check C Orthonormality = No
5796
Chkpt File Parameters:
5798
Number of irreps = 4
5802
Label # SOs # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
5803
----- ----- ----- ------ ------ ------ ------ ------
5809
Nuclear Repulsion Energy = 6.0648151044
5810
Total SCF Energy = -38.9265519915
5812
Pre-sorting AA two-particle density...
5815
Pre-sorting AB two-particle density...
5818
Beginning AA/AB twopdm transform...
5819
Sorting AA/AB half-transformed twopdm...
5820
Finished AA/AB half-transformation...
5822
Pre-sorting BB two-particle density...
5825
Beginning BB twopdm transform...
5826
Sorting BB half-transformed twopdm...
5827
Finished BB half-transformation...
5828
Starting final half-transformation...
5830
Sorting AO-basis twopdm...
5832
AA/AB/BB twopdm transformation finished.
5833
AO-basis twopdm written to file77.
5835
Transforming one-electron integrals...
5836
One-pdm and lagrangian written to file76.
5837
******************************************************************************
5838
TRANSQT tstop called on orion.local
5839
Fri Jun 20 16:20:37 2008
5841
user time = 0.21 seconds = 0.00 minutes
5842
system time = 0.12 seconds = 0.00 minutes
5843
total time = 1 seconds = 0.02 minutes
5844
******************************************************************************
5845
cints tstart called on orion.local
5846
Fri Jun 20 16:20:37 2008
5848
--------------------------------------------
5849
CINTS: An integrals program written in C
5850
Justin T. Fermann and Edward F. Valeev
5851
--------------------------------------------
5856
Integral tolerance = 1e-15
5857
Max. memory to use = 2500000 double words
5858
Number of threads = 1
5859
LIBINT's real type length = 64 bit
5861
-CALCULATION CONSTANTS:
5862
Label = 3B1 CH2 cc-pVDZ/UHF-CCSD(T) Geometry Optimization
5864
Number of atomic orbitals = 25
5865
Number of symmetry orbitals = 24
5866
Maximum AM in the basis = 2
5868
-SYMMETRY INFORMATION;
5869
Computational point group = C2v
5870
Number of irreps = 4
5871
Rotational invariance condition satisfied.
5872
|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)
5876
-CCSD_T forces in the reference frame (a.u.):
5878
------ ----------------- ----------------- -----------------
5879
1 0.000000000000 0.000000000000 -0.000000007392
5880
2 0.000000000000 0.000000005476 0.000000003696
5881
3 0.000000000000 -0.000000005476 0.000000003696
5883
******************************************************************************
5884
cints tstop called on orion.local
5885
Fri Jun 20 16:20:37 2008
5887
user time = 0.28 seconds = 0.00 minutes
5888
system time = 0.01 seconds = 0.00 minutes
5889
total time = 0 seconds = 0.00 minutes
5891
------------------------------------------------------
5892
OPTKING: for internal coordinate optimizations
5893
------------------------------------------------------
5895
Cartesian geometry and possibly gradient in a.u. with masses
5896
6.0 12.00000000 0.0000000000 0.0000000000 -0.1204639939
5897
1.0 1.00782503 0.0000000000 1.8916281859 0.7171720692
5898
1.0 1.00782503 0.0000000000 -1.8916281859 0.7171720692
5899
0.0000000000 0.0000000000 -0.0000000074
5900
0.0000000000 0.0000000055 0.0000000037
5901
0.0000000000 -0.0000000055 0.0000000037
5903
Searching for geometrical constraints...none found.
5905
Simple Internal Coordinates and Values
5907
(1 1 2) (1.09475651)
5908
(2 1 3) (1.09475651)
5910
(3 2 1 3) (132.23130463)
5912
** Taking normal optimization step. **
5914
Current CCSD_T energy before step -39.0437122690
5916
Taking geometry step number 6
5918
BuB^t Determinant: 2.171409e+00
5920
Force Constants read from PSIF_OPTKING
5922
Performing BFGS update with previous 5 gradient(s).
5924
Internal Coordinates and Forces in Ang or Rad, aJ/Ang or aJ/Rad
5926
1 1.09475651 -0.00000005
5927
2 1.09475651 -0.00000005
5928
3 2.30787164 0.00000001
5930
MAX force is < 1.0e-05. Optimization is complete.
5931
Final CCSD_T energy is -39.0437122690
5932
The Optimized geometry in a.u.
5933
( C 0.0000000000 0.0000000000 -0.1204639939 )
5934
( H 0.0000000000 1.8916281859 0.7171720692 )
5935
( H 0.0000000000 -1.8916281859 0.7171720692 )
5937
The Optimized geometry in Angstrom
5938
( C 0.0000000000 0.0000000000 -0.0637468049 )
5939
( H 0.0000000000 1.0010065995 0.3795111426 )
5940
( H 0.0000000000 -1.0010065995 0.3795111426 )
5953
******** OPTKING execution completed ********
5956
--------------------------
5957
PSI3 Computation Completed
5958
--------------------------
5960
PSI3 stopped on orion.local at Fri Jun 20 16:20:37 2008
5962
Total PSI3 wall time 66 seconds = 1.10 minutes
5963
******************************************************************************
b'\\ No newline at end of file'
added
removed
tests/cc13a/output.ref
