2
MPQC: Massively Parallel Quantum Chemistry
3
Version 2.1.0-alpha-gcc3
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Sat Apr 6 13:34:27 2002
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 2).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 2
13
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15
IntCoorGen: generated 3 coordinates.
16
Forming optimization coordinates:
17
SymmMolecularCoor::form_variable_coordinates()
18
expected 3 coordinates
19
found 2 variable coordinates
20
found 0 constant coordinates
21
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
CLSCF::init: total charge = 0
29
CLSCF::init: total charge = 0
33
Using symmetric orthogonalization.
35
Maximum orthogonalization residual = 4.46641
36
Minimum orthogonalization residual = 0.0188915
41
matrixkit = <ReplSCMatrixKit>
42
filename = h2ofrq_mp2006311gssc1frq
43
restart_file = h2ofrq_mp2006311gssc1frq.ckpt
54
Entered memgrp based MP2 routine
56
Memory available per node: 32000000 Bytes
57
Static memory used per node: 9600 Bytes
58
Total memory used per node: 262000 Bytes
59
Memory required for one pass: 262000 Bytes
60
Minimum memory required: 69040 Bytes
62
npass rest nbasis nshell nfuncmax
67
SCF::compute: energy accuracy = 1.0000000e-08
69
integral intermediate storage = 260598 bytes
70
integral cache = 31731962 bytes
71
Projecting guess wavefunction into the present basis set
73
SCF::compute: energy accuracy = 1.0000000e-06
75
integral intermediate storage = 31876 bytes
76
integral cache = 31967676 bytes
77
Starting from core Hamiltonian guess
79
Using symmetric orthogonalization.
81
Maximum orthogonalization residual = 1.9104
82
Minimum orthogonalization residual = 0.344888
83
nuclear repulsion energy = 9.1571164588
86
iter 1 energy = -74.6468200575 delta = 7.47196e-01
88
iter 2 energy = -74.9403205745 delta = 2.23216e-01
90
iter 3 energy = -74.9595428818 delta = 6.69340e-02
92
iter 4 energy = -74.9606520926 delta = 2.02576e-02
94
iter 5 energy = -74.9607020706 delta = 4.09811e-03
96
iter 6 energy = -74.9607024821 delta = 3.66040e-04
98
iter 7 energy = -74.9607024827 delta = 1.47732e-05
100
HOMO is 5 A = -0.386942
101
LUMO is 6 A = 0.592900
103
total scf energy = -74.9607024827
105
Projecting the guess density.
107
The number of electrons in the guess density = 10
108
The number of electrons in the projected density = 9.99139
110
nuclear repulsion energy = 9.1571164588
113
iter 1 energy = -75.7283928106 delta = 9.87360e-02
115
iter 2 energy = -76.0314750633 delta = 3.60005e-02
117
iter 3 energy = -76.0437203673 delta = 6.49018e-03
119
iter 4 energy = -76.0452918417 delta = 2.49056e-03
121
iter 5 energy = -76.0456219144 delta = 9.38963e-04
123
iter 6 energy = -76.0456765911 delta = 5.91379e-04
125
iter 7 energy = -76.0456769437 delta = 3.76481e-05
127
iter 8 energy = -76.0456769851 delta = 1.26111e-05
129
iter 9 energy = -76.0456769889 delta = 3.98043e-06
131
iter 10 energy = -76.0456769891 delta = 9.59448e-07
133
iter 11 energy = -76.0456769891 delta = 1.56483e-07
135
iter 12 energy = -76.0456769891 delta = 3.11107e-08
137
HOMO is 5 A = -0.497601
138
LUMO is 6 A = 0.150997
140
total scf energy = -76.0456769891
142
Memory used for integral intermediates: 260598 Bytes
143
Memory used for integral storage: 15748301 Bytes
144
Size of global distributed array: 180000 Bytes
146
Begin loop over shells (erep, 1.+2. q.t.)
147
working on shell pair ( 0 0), 2.2% complete
148
working on shell pair ( 3 2), 11.1% complete
149
working on shell pair ( 5 1), 20.0% complete
150
working on shell pair ( 6 3), 28.9% complete
151
working on shell pair ( 7 4), 37.8% complete
152
working on shell pair ( 8 4), 46.7% complete
153
working on shell pair ( 9 3), 55.6% complete
154
working on shell pair ( 10 1), 64.4% complete
155
working on shell pair ( 10 9), 73.3% complete
156
working on shell pair ( 11 6), 82.2% complete
157
working on shell pair ( 12 2), 91.1% complete
158
working on shell pair ( 12 10), 100.0% complete
159
End of loop over shells
165
Largest first order coefficients (unique):
166
1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
167
2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
168
3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
169
4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
170
5 -0.02629418 5 A 4 A -> 11 A 10 A (++++)
171
6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
172
7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
173
8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-)
174
9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
175
10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
177
RHF energy [au]: -76.045676989113
178
MP2 correlation energy [au]: -0.235997495436
179
MP2 energy [au]: -76.281674484549
181
Value of the MolecularEnergy: -76.2816744845
183
The external rank is 6
184
Computing molecular hessian from 7 displacements:
185
Starting at displacement: 0
187
displacement: 0.01 bohr
188
gradient_accuracy: 1e-05 au
189
eliminate_cubic_terms: yes
190
only_totally_symmetric: no
192
Beginning displacement 0:
193
Molecule: setting point group to c1
194
Displacement is A in c1. Using point group c1 for displaced molecule.
195
Using symmetric orthogonalization.
197
Maximum orthogonalization residual = 4.46641
198
Minimum orthogonalization residual = 0.0188915
200
Entered memgrp based MP2 routine
202
Memory available per node: 32000000 Bytes
203
Static memory used per node: 22456 Bytes
204
Total memory used per node: 274856 Bytes
205
Memory required for one pass: 274856 Bytes
206
Minimum memory required: 81896 Bytes
208
npass rest nbasis nshell nfuncmax
213
SCF::compute: energy accuracy = 1.0000000e-08
215
integral intermediate storage = 260598 bytes
216
integral cache = 31731962 bytes
217
nuclear repulsion energy = 9.1571164588
219
Using symmetric orthogonalization.
221
Maximum orthogonalization residual = 4.46641
222
Minimum orthogonalization residual = 0.0188915
224
iter 1 energy = -76.0456771429 delta = 8.83363e-02
226
iter 2 energy = -76.0456769891 delta = 9.77695e-08
228
iter 3 energy = -76.0456769891 delta = 4.59918e-08
230
iter 4 energy = -76.0456769891 delta = 1.82757e-08
232
HOMO is 5 A = -0.497601
233
LUMO is 6 A = 0.150997
235
total scf energy = -76.0456769891
237
Memory used for integral intermediates: 871938 Bytes
238
Memory used for integral storage: 15449059 Bytes
239
Size of global distributed array: 180000 Bytes
241
Begin loop over shells (erep, 1.+2. q.t.)
242
working on shell pair ( 0 0), 2.2% complete
243
working on shell pair ( 3 2), 11.1% complete
244
working on shell pair ( 5 1), 20.0% complete
245
working on shell pair ( 6 3), 28.9% complete
246
working on shell pair ( 7 4), 37.8% complete
247
working on shell pair ( 8 4), 46.7% complete
248
working on shell pair ( 9 3), 55.6% complete
249
working on shell pair ( 10 1), 64.4% complete
250
working on shell pair ( 10 9), 73.3% complete
251
working on shell pair ( 11 6), 82.2% complete
252
working on shell pair ( 12 2), 91.1% complete
253
working on shell pair ( 12 10), 100.0% complete
254
End of loop over shells
259
Begin third and fourth q.b.t.
260
working on shell pair ( 0 0), 2.2% complete
261
working on shell pair ( 3 2), 11.1% complete
262
working on shell pair ( 5 1), 20.0% complete
263
working on shell pair ( 6 3), 28.9% complete
264
working on shell pair ( 7 4), 37.8% complete
265
working on shell pair ( 8 4), 46.7% complete
266
working on shell pair ( 9 3), 55.6% complete
267
working on shell pair ( 10 1), 64.4% complete
268
working on shell pair ( 10 9), 73.3% complete
269
working on shell pair ( 11 6), 82.2% complete
270
working on shell pair ( 12 2), 91.1% complete
271
working on shell pair ( 12 10), 100.0% complete
272
End of third and fourth q.b.t.
275
Largest first order coefficients (unique):
276
1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
277
2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
278
3 0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
279
4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
280
5 0.02629418 5 A 4 A -> 11 A 10 A (++++)
281
6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
282
7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
283
8 -0.02272079 3 A 3 A -> 9 A 9 A (+-+-)
284
9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
285
10 -0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
287
RHF energy [au]: -76.045676989113
288
MP2 correlation energy [au]: -0.235997493127
289
MP2 energy [au]: -76.281674482240
292
S2 matrix 1-norm = 0.00687929
293
S2 matrix inf-norm = 0.02363838
294
S2 diagnostic = 0.00441398
296
Largest S2 values (unique determinants):
297
1 -0.00464967 4 A -> 6 A
298
2 -0.00422359 3 A -> 12 A
299
3 -0.00419635 5 A -> 27 A
300
4 0.00405114 3 A -> 7 A
301
5 0.00395146 4 A -> 28 A
302
6 0.00394674 3 A -> 18 A
303
7 0.00370244 3 A -> 29 A
304
8 -0.00346763 3 A -> 21 A
305
9 0.00344737 2 A -> 10 A
306
10 0.00320961 4 A -> 20 A
310
CPHF: iter = 1 rms(P) = 0.0046752209 eps = 0.0000000100
311
CPHF: iter = 2 rms(P) = 0.0021023860 eps = 0.0000000100
312
CPHF: iter = 3 rms(P) = 0.0003315393 eps = 0.0000000100
313
CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100
314
CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100
315
CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100
316
CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100
317
CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
319
Total MP2 gradient [au]:
320
1 O 0.0000000000 0.0000000000 -0.0095481408
321
2 H 0.0113551432 -0.0000000000 0.0047740704
322
3 H -0.0113551432 -0.0000000000 0.0047740704
324
Beginning displacement 1:
325
Molecule: setting point group to c1
326
Displacement is A in c1. Using point group c1 for displaced molecule.
327
Using symmetric orthogonalization.
329
Maximum orthogonalization residual = 4.45684
330
Minimum orthogonalization residual = 0.0191614
332
Entered memgrp based MP2 routine
334
Memory available per node: 32000000 Bytes
335
Static memory used per node: 22456 Bytes
336
Total memory used per node: 274856 Bytes
337
Memory required for one pass: 274856 Bytes
338
Minimum memory required: 81896 Bytes
340
npass rest nbasis nshell nfuncmax
345
SCF::compute: energy accuracy = 1.0000000e-08
347
integral intermediate storage = 260598 bytes
348
integral cache = 31731962 bytes
349
nuclear repulsion energy = 9.1192817707
351
Using symmetric orthogonalization.
353
Maximum orthogonalization residual = 4.45684
354
Minimum orthogonalization residual = 0.0191614
356
iter 1 energy = -76.0450966109 delta = 8.78957e-02
358
iter 2 energy = -76.0453023305 delta = 1.35968e-03
360
iter 3 energy = -76.0453065385 delta = 2.14683e-04
362
iter 4 energy = -76.0453068814 delta = 4.17072e-05
364
iter 5 energy = -76.0453069334 delta = 1.33578e-05
366
iter 6 energy = -76.0453069471 delta = 8.73804e-06
368
iter 7 energy = -76.0453069475 delta = 1.50104e-06
370
iter 8 energy = -76.0453069475 delta = 3.24187e-07
372
iter 9 energy = -76.0453069475 delta = 7.29632e-08
374
iter 10 energy = -76.0453069475 delta = 1.80255e-08
376
HOMO is 5 A = -0.497334
377
LUMO is 6 A = 0.150421
379
total scf energy = -76.0453069475
381
Memory used for integral intermediates: 871938 Bytes
382
Memory used for integral storage: 15449059 Bytes
383
Size of global distributed array: 180000 Bytes
385
Begin loop over shells (erep, 1.+2. q.t.)
386
working on shell pair ( 0 0), 2.2% complete
387
working on shell pair ( 3 2), 11.1% complete
388
working on shell pair ( 5 1), 20.0% complete
389
working on shell pair ( 6 3), 28.9% complete
390
working on shell pair ( 7 4), 37.8% complete
391
working on shell pair ( 8 4), 46.7% complete
392
working on shell pair ( 9 3), 55.6% complete
393
working on shell pair ( 10 1), 64.4% complete
394
working on shell pair ( 10 9), 73.3% complete
395
working on shell pair ( 11 6), 82.2% complete
396
working on shell pair ( 12 2), 91.1% complete
397
working on shell pair ( 12 10), 100.0% complete
398
End of loop over shells
403
Begin third and fourth q.b.t.
404
working on shell pair ( 0 0), 2.2% complete
405
working on shell pair ( 3 2), 11.1% complete
406
working on shell pair ( 5 1), 20.0% complete
407
working on shell pair ( 6 3), 28.9% complete
408
working on shell pair ( 7 4), 37.8% complete
409
working on shell pair ( 8 4), 46.7% complete
410
working on shell pair ( 9 3), 55.6% complete
411
working on shell pair ( 10 1), 64.4% complete
412
working on shell pair ( 10 9), 73.3% complete
413
working on shell pair ( 11 6), 82.2% complete
414
working on shell pair ( 12 2), 91.1% complete
415
working on shell pair ( 12 10), 100.0% complete
416
End of third and fourth q.b.t.
419
Largest first order coefficients (unique):
420
1 -0.04513552 5 A 5 A -> 11 A 11 A (+-+-)
421
2 -0.03740846 4 A 4 A -> 10 A 10 A (+-+-)
422
3 -0.03122672 5 A 4 A -> 11 A 10 A (+-+-)
423
4 -0.02701524 3 A 3 A -> 8 A 8 A (+-+-)
424
5 -0.02628398 5 A 4 A -> 11 A 10 A (++++)
425
6 -0.02440600 5 A 3 A -> 11 A 12 A (+-+-)
426
7 -0.02402687 3 A 3 A -> 12 A 12 A (+-+-)
427
8 -0.02283681 3 A 3 A -> 9 A 9 A (+-+-)
428
9 -0.02189013 4 A 4 A -> 8 A 8 A (+-+-)
429
10 -0.02146267 4 A 3 A -> 10 A 12 A (+-+-)
431
RHF energy [au]: -76.045306947526
432
MP2 correlation energy [au]: -0.236256918273
433
MP2 energy [au]: -76.281563865799
436
S2 matrix 1-norm = 0.00693115
437
S2 matrix inf-norm = 0.02413758
438
S2 diagnostic = 0.00445220
440
Largest S2 values (unique determinants):
441
1 -0.00473791 4 A -> 6 A
442
2 0.00430800 3 A -> 12 A
443
3 0.00420189 5 A -> 27 A
444
4 -0.00403105 3 A -> 7 A
445
5 -0.00399997 3 A -> 18 A
446
6 0.00396783 4 A -> 28 A
447
7 -0.00372542 3 A -> 29 A
448
8 0.00348851 2 A -> 10 A
449
9 -0.00347300 3 A -> 21 A
450
10 0.00320861 4 A -> 20 A
454
CPHF: iter = 1 rms(P) = 0.0047426551 eps = 0.0000000100
455
CPHF: iter = 2 rms(P) = 0.0021501236 eps = 0.0000000100
456
CPHF: iter = 3 rms(P) = 0.0003395810 eps = 0.0000000100
457
CPHF: iter = 4 rms(P) = 0.0000323078 eps = 0.0000000100
458
CPHF: iter = 5 rms(P) = 0.0000071643 eps = 0.0000000100
459
CPHF: iter = 6 rms(P) = 0.0000010361 eps = 0.0000000100
460
CPHF: iter = 7 rms(P) = 0.0000000726 eps = 0.0000000100
461
CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
463
Total MP2 gradient [au]:
464
1 O 0.0045860025 -0.0000000000 -0.0050243952
465
2 H 0.0123349712 0.0000000000 0.0041574851
466
3 H -0.0169209737 0.0000000000 0.0008669100
468
Beginning displacement 2:
469
Molecule: setting point group to c1
470
Displacement is A in c1. Using point group c1 for displaced molecule.
471
Using symmetric orthogonalization.
473
Maximum orthogonalization residual = 4.46927
474
Minimum orthogonalization residual = 0.0188613
476
Entered memgrp based MP2 routine
478
Memory available per node: 32000000 Bytes
479
Static memory used per node: 22456 Bytes
480
Total memory used per node: 274856 Bytes
481
Memory required for one pass: 274856 Bytes
482
Minimum memory required: 81896 Bytes
484
npass rest nbasis nshell nfuncmax
489
SCF::compute: energy accuracy = 1.0000000e-08
491
integral intermediate storage = 260598 bytes
492
integral cache = 31731962 bytes
493
nuclear repulsion energy = 9.1456463235
495
Using symmetric orthogonalization.
497
Maximum orthogonalization residual = 4.46927
498
Minimum orthogonalization residual = 0.0188613
500
iter 1 energy = -76.0455326410 delta = 8.85148e-02
502
iter 2 energy = -76.0457014577 delta = 8.29651e-04
504
iter 3 energy = -76.0457043004 delta = 1.19962e-04
506
iter 4 energy = -76.0457044255 delta = 2.25061e-05
508
iter 5 energy = -76.0457044422 delta = 6.03316e-06
510
iter 6 energy = -76.0457044459 delta = 3.41715e-06
512
iter 7 energy = -76.0457044462 delta = 1.04960e-06
514
iter 8 energy = -76.0457044462 delta = 1.62044e-07
516
iter 9 energy = -76.0457044462 delta = 3.80706e-08
518
iter 10 energy = -76.0457044462 delta = 1.16446e-08
520
HOMO is 5 A = -0.497763
521
LUMO is 6 A = 0.150683
523
total scf energy = -76.0457044462
525
Memory used for integral intermediates: 871938 Bytes
526
Memory used for integral storage: 15449059 Bytes
527
Size of global distributed array: 180000 Bytes
529
Begin loop over shells (erep, 1.+2. q.t.)
530
working on shell pair ( 0 0), 2.2% complete
531
working on shell pair ( 3 2), 11.1% complete
532
working on shell pair ( 5 1), 20.0% complete
533
working on shell pair ( 6 3), 28.9% complete
534
working on shell pair ( 7 4), 37.8% complete
535
working on shell pair ( 8 4), 46.7% complete
536
working on shell pair ( 9 3), 55.6% complete
537
working on shell pair ( 10 1), 64.4% complete
538
working on shell pair ( 10 9), 73.3% complete
539
working on shell pair ( 11 6), 82.2% complete
540
working on shell pair ( 12 2), 91.1% complete
541
working on shell pair ( 12 10), 100.0% complete
542
End of loop over shells
547
Begin third and fourth q.b.t.
548
working on shell pair ( 0 0), 2.2% complete
549
working on shell pair ( 3 2), 11.1% complete
550
working on shell pair ( 5 1), 20.0% complete
551
working on shell pair ( 6 3), 28.9% complete
552
working on shell pair ( 7 4), 37.8% complete
553
working on shell pair ( 8 4), 46.7% complete
554
working on shell pair ( 9 3), 55.6% complete
555
working on shell pair ( 10 1), 64.4% complete
556
working on shell pair ( 10 9), 73.3% complete
557
working on shell pair ( 11 6), 82.2% complete
558
working on shell pair ( 12 2), 91.1% complete
559
working on shell pair ( 12 10), 100.0% complete
560
End of third and fourth q.b.t.
563
Largest first order coefficients (unique):
564
1 -0.04510330 5 A 5 A -> 11 A 11 A (+-+-)
565
2 -0.03730082 4 A 4 A -> 10 A 10 A (+-+-)
566
3 0.03116943 5 A 4 A -> 11 A 10 A (+-+-)
567
4 -0.02700568 3 A 3 A -> 8 A 8 A (+-+-)
568
5 0.02623040 5 A 4 A -> 11 A 10 A (++++)
569
6 -0.02443433 5 A 3 A -> 11 A 12 A (+-+-)
570
7 -0.02406003 3 A 3 A -> 12 A 12 A (+-+-)
571
8 -0.02255476 3 A 3 A -> 9 A 9 A (+-+-)
572
9 -0.02195338 4 A 4 A -> 8 A 8 A (+-+-)
573
10 0.02148653 4 A 3 A -> 10 A 12 A (+-+-)
575
RHF energy [au]: -76.045704446210
576
MP2 correlation energy [au]: -0.236144185165
577
MP2 energy [au]: -76.281848631375
580
S2 matrix 1-norm = 0.00687367
581
S2 matrix inf-norm = 0.02377628
582
S2 diagnostic = 0.00443476
584
Largest S2 values (unique determinants):
585
1 -0.00468982 4 A -> 6 A
586
2 0.00428148 3 A -> 12 A
587
3 -0.00419704 5 A -> 27 A
588
4 -0.00405297 3 A -> 7 A
589
5 -0.00399162 3 A -> 18 A
590
6 0.00395293 4 A -> 28 A
591
7 -0.00371474 3 A -> 29 A
592
8 0.00347113 2 A -> 10 A
593
9 0.00346351 3 A -> 21 A
594
10 0.00322615 4 A -> 20 A
598
CPHF: iter = 1 rms(P) = 0.0046953748 eps = 0.0000000100
599
CPHF: iter = 2 rms(P) = 0.0021256273 eps = 0.0000000100
600
CPHF: iter = 3 rms(P) = 0.0003359027 eps = 0.0000000100
601
CPHF: iter = 4 rms(P) = 0.0000319433 eps = 0.0000000100
602
CPHF: iter = 5 rms(P) = 0.0000070518 eps = 0.0000000100
603
CPHF: iter = 6 rms(P) = 0.0000010241 eps = 0.0000000100
604
CPHF: iter = 7 rms(P) = 0.0000000714 eps = 0.0000000100
605
CPHF: iter = 8 rms(P) = 0.0000000072 eps = 0.0000000100
607
Total MP2 gradient [au]:
608
1 O 0.0008717709 0.0000000000 -0.0068183714
609
2 H 0.0113150747 -0.0000000000 0.0037252938
610
3 H -0.0121868456 -0.0000000000 0.0030930775
612
Beginning displacement 3:
613
Molecule: setting point group to c1
614
Displacement is A in c1. Using point group c1 for displaced molecule.
615
Using symmetric orthogonalization.
617
Maximum orthogonalization residual = 4.46147
618
Minimum orthogonalization residual = 0.0190285
620
Entered memgrp based MP2 routine
622
Memory available per node: 32000000 Bytes
623
Static memory used per node: 22456 Bytes
624
Total memory used per node: 274856 Bytes
625
Memory required for one pass: 274856 Bytes
626
Minimum memory required: 81896 Bytes
628
npass rest nbasis nshell nfuncmax
633
SCF::compute: energy accuracy = 1.0000000e-08
635
integral intermediate storage = 260598 bytes
636
integral cache = 31731962 bytes
637
nuclear repulsion energy = 9.1353518961
639
Using symmetric orthogonalization.
641
Maximum orthogonalization residual = 4.46147
642
Minimum orthogonalization residual = 0.0190285
644
iter 1 energy = -76.0450942085 delta = 8.84675e-02
646
iter 2 energy = -76.0454372098 delta = 1.26195e-03
648
iter 3 energy = -76.0454434189 delta = 1.98118e-04
650
iter 4 energy = -76.0454438439 delta = 3.56953e-05
652
iter 5 energy = -76.0454438908 delta = 9.50823e-06
654
iter 6 energy = -76.0454439034 delta = 6.07055e-06
656
iter 7 energy = -76.0454439045 delta = 2.10116e-06
658
iter 8 energy = -76.0454439045 delta = 2.89262e-07
660
iter 9 energy = -76.0454439045 delta = 6.57709e-08
662
iter 10 energy = -76.0454439045 delta = 2.04662e-08
664
HOMO is 5 A = -0.497473
665
LUMO is 6 A = 0.150640
667
total scf energy = -76.0454439045
669
Memory used for integral intermediates: 871938 Bytes
670
Memory used for integral storage: 15449059 Bytes
671
Size of global distributed array: 180000 Bytes
673
Begin loop over shells (erep, 1.+2. q.t.)
674
working on shell pair ( 0 0), 2.2% complete
675
working on shell pair ( 3 2), 11.1% complete
676
working on shell pair ( 5 1), 20.0% complete
677
working on shell pair ( 6 3), 28.9% complete
678
working on shell pair ( 7 4), 37.8% complete
679
working on shell pair ( 8 4), 46.7% complete
680
working on shell pair ( 9 3), 55.6% complete
681
working on shell pair ( 10 1), 64.4% complete
682
working on shell pair ( 10 9), 73.3% complete
683
working on shell pair ( 11 6), 82.2% complete
684
working on shell pair ( 12 2), 91.1% complete
685
working on shell pair ( 12 10), 100.0% complete
686
End of loop over shells
691
Begin third and fourth q.b.t.
692
working on shell pair ( 0 0), 2.2% complete
693
working on shell pair ( 3 2), 11.1% complete
694
working on shell pair ( 5 1), 20.0% complete
695
working on shell pair ( 6 3), 28.9% complete
696
working on shell pair ( 7 4), 37.8% complete
697
working on shell pair ( 8 4), 46.7% complete
698
working on shell pair ( 9 3), 55.6% complete
699
working on shell pair ( 10 1), 64.4% complete
700
working on shell pair ( 10 9), 73.3% complete
701
working on shell pair ( 11 6), 82.2% complete
702
working on shell pair ( 12 2), 91.1% complete
703
working on shell pair ( 12 10), 100.0% complete
704
End of third and fourth q.b.t.
707
Largest first order coefficients (unique):
708
1 -0.04511915 5 A 5 A -> 11 A 11 A (+-+-)
709
2 -0.03740048 4 A 4 A -> 10 A 10 A (+-+-)
710
3 -0.03121873 5 A 4 A -> 11 A 10 A (+-+-)
711
4 -0.02689268 3 A 3 A -> 8 A 8 A (+-+-)
712
5 -0.02628040 5 A 4 A -> 11 A 10 A (++++)
713
6 0.02440948 5 A 3 A -> 11 A 12 A (+-+-)
714
7 -0.02403398 3 A 3 A -> 12 A 12 A (+-+-)
715
8 -0.02282677 3 A 3 A -> 9 A 9 A (+-+-)
716
9 -0.02177262 4 A 4 A -> 8 A 8 A (+-+-)
717
10 0.02147863 4 A 3 A -> 10 A 12 A (+-+-)
719
RHF energy [au]: -76.045443904483
720
MP2 correlation energy [au]: -0.236154440786
721
MP2 energy [au]: -76.281598345268
724
S2 matrix 1-norm = 0.00690679
725
S2 matrix inf-norm = 0.02433537
726
S2 diagnostic = 0.00443730
728
Largest S2 values (unique determinants):
729
1 -0.00470168 4 A -> 6 A
730
2 -0.00427563 3 A -> 12 A
731
3 0.00419942 5 A -> 27 A
732
4 -0.00404026 3 A -> 7 A
733
5 -0.00397525 3 A -> 18 A
734
6 -0.00396068 4 A -> 28 A
735
7 0.00371576 3 A -> 29 A
736
8 0.00347185 2 A -> 10 A
737
9 0.00347027 3 A -> 21 A
738
10 -0.00321091 4 A -> 20 A
742
CPHF: iter = 1 rms(P) = 0.0047144565 eps = 0.0000000100
743
CPHF: iter = 2 rms(P) = 0.0021317423 eps = 0.0000000100
744
CPHF: iter = 3 rms(P) = 0.0003364929 eps = 0.0000000100
745
CPHF: iter = 4 rms(P) = 0.0000318898 eps = 0.0000000100
746
CPHF: iter = 5 rms(P) = 0.0000070563 eps = 0.0000000100
747
CPHF: iter = 6 rms(P) = 0.0000010264 eps = 0.0000000100
748
CPHF: iter = 7 rms(P) = 0.0000000727 eps = 0.0000000100
749
CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100
751
Total MP2 gradient [au]:
752
1 O -0.0084576866 -0.0000000000 -0.0068731172
753
2 H 0.0173748923 -0.0000000000 0.0003974965
754
3 H -0.0089172057 0.0000000000 0.0064756208
756
Beginning displacement 4:
757
Molecule: setting point group to c1
758
Displacement is A in c1. Using point group c1 for displaced molecule.
759
Using symmetric orthogonalization.
761
Maximum orthogonalization residual = 4.47601
762
Minimum orthogonalization residual = 0.0186197
764
Entered memgrp based MP2 routine
766
Memory available per node: 32000000 Bytes
767
Static memory used per node: 22456 Bytes
768
Total memory used per node: 274856 Bytes
769
Memory required for one pass: 274856 Bytes
770
Minimum memory required: 81896 Bytes
772
npass rest nbasis nshell nfuncmax
777
SCF::compute: energy accuracy = 1.0000000e-08
779
integral intermediate storage = 260598 bytes
780
integral cache = 31731962 bytes
781
nuclear repulsion energy = 9.1953923585
783
Using symmetric orthogonalization.
785
Maximum orthogonalization residual = 4.47601
786
Minimum orthogonalization residual = 0.0186197
788
iter 1 energy = -76.0455425573 delta = 8.91711e-02
790
iter 2 energy = -76.0459455211 delta = 2.18674e-03
792
iter 3 energy = -76.0459540687 delta = 3.36711e-04
794
iter 4 energy = -76.0459547541 delta = 6.39695e-05
796
iter 5 energy = -76.0459548537 delta = 1.98260e-05
798
iter 6 energy = -76.0459548802 delta = 1.28556e-05
800
iter 7 energy = -76.0459548809 delta = 2.03415e-06
802
iter 8 energy = -76.0459548810 delta = 4.62482e-07
804
iter 9 energy = -76.0459548810 delta = 6.96337e-08
806
iter 10 energy = -76.0459548810 delta = 1.96042e-08
808
HOMO is 5 A = -0.497876
809
LUMO is 6 A = 0.151561
811
total scf energy = -76.0459548810
813
Memory used for integral intermediates: 871938 Bytes
814
Memory used for integral storage: 15449059 Bytes
815
Size of global distributed array: 180000 Bytes
817
Begin loop over shells (erep, 1.+2. q.t.)
818
working on shell pair ( 0 0), 2.2% complete
819
working on shell pair ( 3 2), 11.1% complete
820
working on shell pair ( 5 1), 20.0% complete
821
working on shell pair ( 6 3), 28.9% complete
822
working on shell pair ( 7 4), 37.8% complete
823
working on shell pair ( 8 4), 46.7% complete
824
working on shell pair ( 9 3), 55.6% complete
825
working on shell pair ( 10 1), 64.4% complete
826
working on shell pair ( 10 9), 73.3% complete
827
working on shell pair ( 11 6), 82.2% complete
828
working on shell pair ( 12 2), 91.1% complete
829
working on shell pair ( 12 10), 100.0% complete
830
End of loop over shells
835
Begin third and fourth q.b.t.
836
working on shell pair ( 0 0), 2.2% complete
837
working on shell pair ( 3 2), 11.1% complete
838
working on shell pair ( 5 1), 20.0% complete
839
working on shell pair ( 6 3), 28.9% complete
840
working on shell pair ( 7 4), 37.8% complete
841
working on shell pair ( 8 4), 46.7% complete
842
working on shell pair ( 9 3), 55.6% complete
843
working on shell pair ( 10 1), 64.4% complete
844
working on shell pair ( 10 9), 73.3% complete
845
working on shell pair ( 11 6), 82.2% complete
846
working on shell pair ( 12 2), 91.1% complete
847
working on shell pair ( 12 10), 100.0% complete
848
End of third and fourth q.b.t.
851
Largest first order coefficients (unique):
852
1 -0.04506310 5 A 5 A -> 11 A 11 A (+-+-)
853
2 -0.03744101 4 A 4 A -> 10 A 10 A (+-+-)
854
3 0.03122334 5 A 4 A -> 11 A 10 A (+-+-)
855
4 -0.02664236 3 A 3 A -> 8 A 8 A (+-+-)
856
5 0.02630261 5 A 4 A -> 11 A 10 A (++++)
857
6 -0.02441634 5 A 3 A -> 11 A 12 A (+-+-)
858
7 -0.02405886 3 A 3 A -> 12 A 12 A (+-+-)
859
8 -0.02264850 3 A 3 A -> 9 A 9 A (+-+-)
860
9 -0.02179281 4 A 4 A -> 8 A 8 A (+-+-)
861
10 0.02155137 4 A 3 A -> 10 A 12 A (+-+-)
863
RHF energy [au]: -76.045954880974
864
MP2 correlation energy [au]: -0.235738848354
865
MP2 energy [au]: -76.281693729327
868
S2 matrix 1-norm = 0.00682887
869
S2 matrix inf-norm = 0.02381119
870
S2 diagnostic = 0.00437650
872
Largest S2 values (unique determinants):
873
1 0.00456165 4 A -> 6 A
874
2 -0.00419068 5 A -> 27 A
875
3 0.00413945 3 A -> 12 A
876
4 0.00407101 3 A -> 7 A
877
5 -0.00393517 4 A -> 28 A
878
6 0.00388870 3 A -> 18 A
879
7 -0.00367892 3 A -> 29 A
880
8 0.00346336 3 A -> 21 A
881
9 -0.00340562 2 A -> 10 A
882
10 -0.00321004 4 A -> 20 A
886
CPHF: iter = 1 rms(P) = 0.0046085781 eps = 0.0000000100
887
CPHF: iter = 2 rms(P) = 0.0020560811 eps = 0.0000000100
888
CPHF: iter = 3 rms(P) = 0.0003236652 eps = 0.0000000100
889
CPHF: iter = 4 rms(P) = 0.0000300605 eps = 0.0000000100
890
CPHF: iter = 5 rms(P) = 0.0000065860 eps = 0.0000000100
891
CPHF: iter = 6 rms(P) = 0.0000009790 eps = 0.0000000100
892
CPHF: iter = 7 rms(P) = 0.0000000682 eps = 0.0000000100
893
CPHF: iter = 8 rms(P) = 0.0000000070 eps = 0.0000000100
895
Total MP2 gradient [au]:
896
1 O -0.0048449007 -0.0000000000 -0.0142636594
897
2 H 0.0103657394 0.0000000000 0.0053898886
898
3 H -0.0055208387 0.0000000000 0.0088737708
900
Beginning displacement 5:
901
Molecule: setting point group to c1
902
Displacement is A in c1. Using point group c1 for displaced molecule.
903
Using symmetric orthogonalization.
905
Maximum orthogonalization residual = 4.46352
906
Minimum orthogonalization residual = 0.0189296
908
Entered memgrp based MP2 routine
910
Memory available per node: 32000000 Bytes
911
Static memory used per node: 22456 Bytes
912
Total memory used per node: 274856 Bytes
913
Memory required for one pass: 274856 Bytes
914
Minimum memory required: 81896 Bytes
916
npass rest nbasis nshell nfuncmax
921
SCF::compute: energy accuracy = 1.0000000e-08
923
integral intermediate storage = 260598 bytes
924
integral cache = 31731962 bytes
925
nuclear repulsion energy = 9.1683344701
927
Using symmetric orthogonalization.
929
Maximum orthogonalization residual = 4.46352
930
Minimum orthogonalization residual = 0.0189296
932
iter 1 energy = -76.0454432851 delta = 8.81667e-02
934
iter 2 energy = -76.0456168718 delta = 8.35590e-04
936
iter 3 energy = -76.0456197658 delta = 1.21451e-04
938
iter 4 energy = -76.0456198940 delta = 2.30006e-05
940
iter 5 energy = -76.0456199127 delta = 6.38930e-06
942
iter 6 energy = -76.0456199165 delta = 3.48632e-06
944
iter 7 energy = -76.0456199168 delta = 1.07259e-06
946
iter 8 energy = -76.0456199168 delta = 1.71946e-07
948
iter 9 energy = -76.0456199168 delta = 3.97637e-08
950
iter 10 energy = -76.0456199168 delta = 1.20456e-08
952
HOMO is 5 A = -0.497436
953
LUMO is 6 A = 0.151304
955
total scf energy = -76.0456199168
957
Memory used for integral intermediates: 871938 Bytes
958
Memory used for integral storage: 15449059 Bytes
959
Size of global distributed array: 180000 Bytes
961
Begin loop over shells (erep, 1.+2. q.t.)
962
working on shell pair ( 0 0), 2.2% complete
963
working on shell pair ( 3 2), 11.1% complete
964
working on shell pair ( 5 1), 20.0% complete
965
working on shell pair ( 6 3), 28.9% complete
966
working on shell pair ( 7 4), 37.8% complete
967
working on shell pair ( 8 4), 46.7% complete
968
working on shell pair ( 9 3), 55.6% complete
969
working on shell pair ( 10 1), 64.4% complete
970
working on shell pair ( 10 9), 73.3% complete
971
working on shell pair ( 11 6), 82.2% complete
972
working on shell pair ( 12 2), 91.1% complete
973
working on shell pair ( 12 10), 100.0% complete
974
End of loop over shells
979
Begin third and fourth q.b.t.
980
working on shell pair ( 0 0), 2.2% complete
981
working on shell pair ( 3 2), 11.1% complete
982
working on shell pair ( 5 1), 20.0% complete
983
working on shell pair ( 6 3), 28.9% complete
984
working on shell pair ( 7 4), 37.8% complete
985
working on shell pair ( 8 4), 46.7% complete
986
working on shell pair ( 9 3), 55.6% complete
987
working on shell pair ( 10 1), 64.4% complete
988
working on shell pair ( 10 9), 73.3% complete
989
working on shell pair ( 11 6), 82.2% complete
990
working on shell pair ( 12 2), 91.1% complete
991
working on shell pair ( 12 10), 100.0% complete
992
End of third and fourth q.b.t.
995
Largest first order coefficients (unique):
996
1 -0.04509700 5 A 5 A -> 11 A 11 A (+-+-)
997
2 -0.03755024 4 A 4 A -> 10 A 10 A (+-+-)
998
3 0.03128239 5 A 4 A -> 11 A 10 A (+-+-)
999
4 -0.02670389 3 A 3 A -> 8 A 8 A (+-+-)
1000
5 0.02635725 5 A 4 A -> 11 A 10 A (++++)
1001
6 -0.02438975 5 A 3 A -> 11 A 12 A (+-+-)
1002
7 -0.02402760 3 A 3 A -> 12 A 12 A (+-+-)
1003
8 -0.02288571 3 A 3 A -> 9 A 9 A (+-+-)
1004
9 -0.02182882 4 A 4 A -> 8 A 8 A (+-+-)
1005
10 0.02152952 4 A 3 A -> 10 A 12 A (+-+-)
1007
RHF energy [au]: -76.045619916795
1008
MP2 correlation energy [au]: -0.235855344790
1009
MP2 energy [au]: -76.281475261585
1011
D1(MP2) = 0.00900681
1012
S2 matrix 1-norm = 0.00688518
1013
S2 matrix inf-norm = 0.02363065
1014
S2 diagnostic = 0.00439377
1016
Largest S2 values (unique determinants):
1017
1 0.00460974 4 A -> 6 A
1018
2 0.00419571 5 A -> 27 A
1019
3 0.00416637 3 A -> 12 A
1020
4 -0.00404985 3 A -> 7 A
1021
5 -0.00395025 4 A -> 28 A
1022
6 0.00390102 3 A -> 18 A
1023
7 0.00369039 3 A -> 29 A
1024
8 -0.00347245 3 A -> 21 A
1025
9 0.00342369 2 A -> 10 A
1026
10 -0.00319133 4 A -> 20 A
1028
D2(MP1) = 0.11016304
1030
CPHF: iter = 1 rms(P) = 0.0046552590 eps = 0.0000000100
1031
CPHF: iter = 2 rms(P) = 0.0020794367 eps = 0.0000000100
1032
CPHF: iter = 3 rms(P) = 0.0003272539 eps = 0.0000000100
1033
CPHF: iter = 4 rms(P) = 0.0000304035 eps = 0.0000000100
1034
CPHF: iter = 5 rms(P) = 0.0000066929 eps = 0.0000000100
1035
CPHF: iter = 6 rms(P) = 0.0000009898 eps = 0.0000000100
1036
CPHF: iter = 7 rms(P) = 0.0000000685 eps = 0.0000000100
1037
CPHF: iter = 8 rms(P) = 0.0000000069 eps = 0.0000000100
1039
Total MP2 gradient [au]:
1040
1 O -0.0008979628 -0.0000000000 -0.0122416517
1041
2 H 0.0114036560 -0.0000000000 0.0058014355
1042
3 H -0.0105056932 0.0000000000 0.0064402163
1044
Beginning displacement 6:
1045
Molecule: setting point group to c1
1046
Displacement is A in c1. Using point group c1 for displaced molecule.
1047
Using symmetric orthogonalization.
1049
Maximum orthogonalization residual = 4.47138
1050
Minimum orthogonalization residual = 0.0187386
1052
Entered memgrp based MP2 routine
1054
Memory available per node: 32000000 Bytes
1055
Static memory used per node: 22456 Bytes
1056
Total memory used per node: 274856 Bytes
1057
Memory required for one pass: 274856 Bytes
1058
Minimum memory required: 81896 Bytes
1060
npass rest nbasis nshell nfuncmax
1065
SCF::compute: energy accuracy = 1.0000000e-08
1067
integral intermediate storage = 260598 bytes
1068
integral cache = 31731962 bytes
1069
nuclear repulsion energy = 9.1794144756
1071
Using symmetric orthogonalization.
1073
Maximum orthogonalization residual = 4.47138
1074
Minimum orthogonalization residual = 0.0187386
1076
iter 1 energy = -76.0454324799 delta = 8.82598e-02
1078
iter 2 energy = -76.0457827083 delta = 1.27710e-03
1080
iter 3 energy = -76.0457889397 delta = 1.99130e-04
1082
iter 4 energy = -76.0457893611 delta = 3.51651e-05
1084
iter 5 energy = -76.0457894093 delta = 1.06016e-05
1086
iter 6 energy = -76.0457894170 delta = 4.68585e-06
1088
iter 7 energy = -76.0457894178 delta = 1.78387e-06
1090
iter 8 energy = -76.0457894178 delta = 2.88054e-07
1092
iter 9 energy = -76.0457894178 delta = 6.65231e-08
1094
iter 10 energy = -76.0457894178 delta = 2.02186e-08
1096
HOMO is 5 A = -0.497737
1097
LUMO is 6 A = 0.151329
1099
total scf energy = -76.0457894178
1101
Memory used for integral intermediates: 871938 Bytes
1102
Memory used for integral storage: 15449059 Bytes
1103
Size of global distributed array: 180000 Bytes
1105
Begin loop over shells (erep, 1.+2. q.t.)
1106
working on shell pair ( 0 0), 2.2% complete
1107
working on shell pair ( 3 2), 11.1% complete
1108
working on shell pair ( 5 1), 20.0% complete
1109
working on shell pair ( 6 3), 28.9% complete
1110
working on shell pair ( 7 4), 37.8% complete
1111
working on shell pair ( 8 4), 46.7% complete
1112
working on shell pair ( 9 3), 55.6% complete
1113
working on shell pair ( 10 1), 64.4% complete
1114
working on shell pair ( 10 9), 73.3% complete
1115
working on shell pair ( 11 6), 82.2% complete
1116
working on shell pair ( 12 2), 91.1% complete
1117
working on shell pair ( 12 10), 100.0% complete
1118
End of loop over shells
1123
Begin third and fourth q.b.t.
1124
working on shell pair ( 0 0), 2.2% complete
1125
working on shell pair ( 3 2), 11.1% complete
1126
working on shell pair ( 5 1), 20.0% complete
1127
working on shell pair ( 6 3), 28.9% complete
1128
working on shell pair ( 7 4), 37.8% complete
1129
working on shell pair ( 8 4), 46.7% complete
1130
working on shell pair ( 9 3), 55.6% complete
1131
working on shell pair ( 10 1), 64.4% complete
1132
working on shell pair ( 10 9), 73.3% complete
1133
working on shell pair ( 11 6), 82.2% complete
1134
working on shell pair ( 12 2), 91.1% complete
1135
working on shell pair ( 12 10), 100.0% complete
1136
End of third and fourth q.b.t.
1139
Largest first order coefficients (unique):
1140
1 -0.04507880 5 A 5 A -> 11 A 11 A (+-+-)
1141
2 -0.03744410 4 A 4 A -> 10 A 10 A (+-+-)
1142
3 -0.03122856 5 A 4 A -> 11 A 10 A (+-+-)
1143
4 -0.02665520 3 A 3 A -> 8 A 8 A (+-+-)
1144
5 -0.02630372 5 A 4 A -> 11 A 10 A (++++)
1145
6 -0.02441062 5 A 3 A -> 11 A 12 A (+-+-)
1146
7 -0.02404828 3 A 3 A -> 12 A 12 A (+-+-)
1147
8 -0.02275974 3 A 3 A -> 9 A 9 A (+-+-)
1148
9 -0.02168578 4 A 4 A -> 8 A 8 A (+-+-)
1149
10 -0.02153179 4 A 3 A -> 10 A 12 A (+-+-)
1151
RHF energy [au]: -76.045789417823
1152
MP2 correlation energy [au]: -0.235840699592
1153
MP2 energy [au]: -76.281630117416
1155
D1(MP2) = 0.00901376
1156
S2 matrix 1-norm = 0.00685325
1157
S2 matrix inf-norm = 0.02414539
1158
S2 diagnostic = 0.00439159
1160
Largest S2 values (unique determinants):
1161
1 0.00459682 4 A -> 6 A
1162
2 0.00419313 5 A -> 27 A
1163
3 0.00417140 3 A -> 12 A
1164
4 0.00406182 3 A -> 7 A
1165
5 0.00394249 4 A -> 28 A
1166
6 0.00390492 3 A -> 18 A
1167
7 -0.00368776 3 A -> 29 A
1168
8 -0.00346593 3 A -> 21 A
1169
9 0.00342152 2 A -> 10 A
1170
10 -0.00320807 4 A -> 20 A
1172
D2(MP1) = 0.11015360
1174
CPHF: iter = 1 rms(P) = 0.0046368205 eps = 0.0000000100
1175
CPHF: iter = 2 rms(P) = 0.0020754356 eps = 0.0000000100
1176
CPHF: iter = 3 rms(P) = 0.0003268823 eps = 0.0000000100
1177
CPHF: iter = 4 rms(P) = 0.0000305008 eps = 0.0000000100
1178
CPHF: iter = 5 rms(P) = 0.0000067024 eps = 0.0000000100
1179
CPHF: iter = 6 rms(P) = 0.0000009916 eps = 0.0000000100
1180
CPHF: iter = 7 rms(P) = 0.0000000700 eps = 0.0000000100
1181
CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
1183
Total MP2 gradient [au]:
1184
1 O 0.0087427895 -0.0000000000 -0.0124986126
1185
2 H 0.0050267493 0.0000000000 0.0093883103
1186
3 H -0.0137695389 0.0000000000 0.0031103023
1187
The external rank is 6
1189
Frequencies (cm-1; negative is imaginary):
1195
THERMODYNAMIC ANALYSIS:
1197
Contributions to the nonelectronic enthalpy at 298.15 K:
1199
E0vib = 56.2882 13.4532
1200
Evib(T) = 0.0091 0.0022
1201
Erot(T) = 3.7185 0.8887
1202
Etrans(T) = 3.7185 0.8887
1203
PV(T) = 2.4790 0.5925
1204
Total nonelectronic enthalpy:
1205
H_nonel(T) = 66.2132 15.8253
1207
Contributions to the entropy at 298.15 K and 1.0 atm:
1208
J/(mol*K) cal/(mol*K)
1209
S_trans(T,P) = 144.8020 34.6085
1210
S_rot(T) = 49.3405 11.7927
1211
S_vib(T) = 0.0345 0.0082
1212
S_el = 0.0000 0.0000
1214
S_total(T,P) = 194.1769 46.4094
1216
Various data used for thermodynamic analysis:
1219
Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
1221
Order of point group: 1
1222
Rotational symmetry number: 1
1223
Rotational temperatures (K): 44.1373, 19.5780, 13.5622
1224
Electronic degeneracy: 1
1227
Function Parameters:
1228
value_accuracy = 4.049466e-07 (1.000000e-06)
1229
gradient_accuracy = 0.000000e+00 (1.000000e-06)
1230
hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1232
Molecular Coordinates:
1233
IntMolecularCoor Parameters:
1239
symmetry_tolerance = 1.000000e-05
1240
simple_tolerance = 1.000000e-03
1241
coordinate_tolerance = 1.000000e-07
1242
have_fixed_values = 0
1243
max_update_steps = 100
1244
max_update_disp = 0.500000
1245
have_fixed_values = 0
1247
Molecular formula: H2O
1248
molecule<Molecule>: (
1251
{ n atoms geometry }={
1252
1 O [ 0.0000000000 0.0000000000 0.3693729440]
1253
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1254
3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1258
15.99491 1.00783 1.00783
1261
STRE s1 0.96000 1 2 O-H
1262
STRE s2 0.96000 1 3 O-H
1264
BEND b1 109.50000 2 1 3 H-O-H
1266
SymmMolecularCoor Parameters:
1267
change_coordinates = no
1268
transform_hessian = yes
1269
max_kappa2 = 10.000000
1276
Reference Wavefunction:
1277
Function Parameters:
1278
value_accuracy = 4.049466e-09 (1.000000e-08)
1279
gradient_accuracy = 0.000000e+00 (1.000000e-06)
1280
hessian_accuracy = 0.000000e+00 (1.000000e-04)
1283
Molecular formula: H2O
1284
molecule<Molecule>: (
1287
{ n atoms geometry }={
1288
1 O [ 0.0000000000 0.0000000000 0.3693729440]
1289
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1290
3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1294
15.99491 1.00783 1.00783
1303
density_reset_frequency = 10
1304
level_shift = 0.000000
1312
The following keywords in "h2ofrq_mp2006311gssc1frq.in" were ignored:
1313
mpqc:mole:reference:guess_wavefunction:multiplicity
1314
mpqc:mole:reference:multiplicity
1320
mp2 passes: 0.20 0.19
1323
compute ecorr: 0.01 0.00
1324
divide (ia|jb)'s: 0.00 0.00
1325
erep+1.qt+2.qt: 0.18 0.18
1333
start thread: 0.21 0.21
1334
stop thread: 0.00 0.03
1335
init pmax: 0.00 0.00
1336
local data: 0.01 0.00
1347
start thread: 0.01 0.00
1348
stop thread: 0.00 0.00
1349
init pmax: 0.00 0.00
1350
local data: 0.00 0.00
1357
make_gmat for Laj: 0.49 0.60
1359
Pab and Wab: 0.00 0.00
1360
Pkj and Wkj: 0.16 0.18
1361
make_gmat for Wkj: 0.08 0.10
1365
hcore contrib.: 0.14 0.14
1366
mp2 passes: 3.19 3.29
1367
1. q.b.t.: 0.04 0.04
1368
2. q.b.t.: 0.03 0.03
1370
3.qbt+4.qbt+non-sep contrib.: 1.64 1.70
1372
Pab and Wab: 0.11 0.11
1373
Pkj and Wkj: 0.02 0.03
1374
Waj and Laj: 0.03 0.02
1375
compute ecorr: 0.02 0.01
1376
divide (ia|jb)'s: 0.01 0.01
1377
erep+1.qt+2.qt: 1.22 1.26
1378
overlap contrib.: 0.03 0.04
1379
sep 2PDM contrib.: 1.05 1.37
1387
start thread: 1.20 1.19
1388
stop thread: 0.01 0.15
1389
init pmax: 0.00 0.00
1390
local data: 0.04 0.02
1396
End Time: Sat Apr 6 13:34:37 2002