source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scf6311gssc1frq.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 21.4 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:35:21 2002
8
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.
14
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.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 30
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2ofrq_scf6311gssc1frq
39 restart_file = h2ofrq_scf6311gssc1frq.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-06
51
52 integral intermediate storage = 260598 bytes
53 integral cache = 31731962 bytes
54 Projecting guess wavefunction into the present basis set
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 31876 bytes
59 integral cache = 31967676 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(SO): 7
64 Maximum orthogonalization residual = 1.9104
65 Minimum orthogonalization residual = 0.344888
66 nuclear repulsion energy = 9.1571164588
67
68 733 integrals
69 iter 1 energy = -74.6468200575 delta = 7.47196e-01
70 733 integrals
71 iter 2 energy = -74.9403205745 delta = 2.23216e-01
72 733 integrals
73 iter 3 energy = -74.9595428818 delta = 6.69340e-02
74 733 integrals
75 iter 4 energy = -74.9606520926 delta = 2.02576e-02
76 733 integrals
77 iter 5 energy = -74.9607020706 delta = 4.09811e-03
78 733 integrals
79 iter 6 energy = -74.9607024821 delta = 3.66040e-04
80 733 integrals
81 iter 7 energy = -74.9607024827 delta = 1.47732e-05
82
83 HOMO is 5 A = -0.386942
84 LUMO is 6 A = 0.592900
85
86 total scf energy = -74.9607024827
87
88 Projecting the guess density.
89
90 The number of electrons in the guess density = 10
91 Using symmetric orthogonalization.
92 n(SO): 30
93 Maximum orthogonalization residual = 4.46641
94 Minimum orthogonalization residual = 0.0188915
95 The number of electrons in the projected density = 9.99139
96
97 nuclear repulsion energy = 9.1571164588
98
99 127194 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87360e-02
101 127292 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60005e-02
103 127291 integrals
104 iter 3 energy = -76.0437203673 delta = 6.49018e-03
105 127292 integrals
106 iter 4 energy = -76.0452918417 delta = 2.49056e-03
107 127291 integrals
108 iter 5 energy = -76.0456219144 delta = 9.38963e-04
109 127291 integrals
110 iter 6 energy = -76.0456765911 delta = 5.91379e-04
111 127292 integrals
112 iter 7 energy = -76.0456769437 delta = 3.76481e-05
113 127292 integrals
114 iter 8 energy = -76.0456769851 delta = 1.26111e-05
115 127291 integrals
116 iter 9 energy = -76.0456769889 delta = 3.98043e-06
117
118 HOMO is 5 A = -0.497602
119 LUMO is 6 A = 0.150997
120
121 total scf energy = -76.0456769889
122
123 Value of the MolecularEnergy: -76.0456769889
124
125 The external rank is 6
126 Computing molecular hessian from 7 displacements:
127 Starting at displacement: 0
128 Hessian options:
129 displacement: 0.01 bohr
130 gradient_accuracy: 1e-05 au
131 eliminate_cubic_terms: yes
132 only_totally_symmetric: no
133
134 Beginning displacement 0:
135 Molecule: setting point group to c1
136 Displacement is A in c1. Using point group c1 for displaced molecule.
137
138 SCF::compute: energy accuracy = 1.0000000e-07
139
140 integral intermediate storage = 260598 bytes
141 integral cache = 31731962 bytes
142 nuclear repulsion energy = 9.1571164588
143
144 Using symmetric orthogonalization.
145 n(SO): 30
146 Maximum orthogonalization residual = 4.46641
147 Minimum orthogonalization residual = 0.0188915
148 127284 integrals
149 iter 1 energy = -76.0456771429 delta = 8.83363e-02
150 127292 integrals
151 iter 2 energy = -76.0456769891 delta = 1.23427e-07
152
153 HOMO is 5 A = -0.497601
154 LUMO is 6 A = 0.150997
155
156 total scf energy = -76.0456769891
157
158 SCF::compute: gradient accuracy = 1.0000000e-05
159
160 Total Gradient:
161 1 O -0.0000000000 -0.0000000000 0.0142374752
162 2 H 0.0231236234 0.0000000000 -0.0071187376
163 3 H -0.0231236234 0.0000000000 -0.0071187376
164
165 Beginning displacement 1:
166 Molecule: setting point group to c1
167 Displacement is A in c1. Using point group c1 for displaced molecule.
168
169 SCF::compute: energy accuracy = 1.0000000e-07
170
171 integral intermediate storage = 260598 bytes
172 integral cache = 31731962 bytes
173 nuclear repulsion energy = 9.1192817707
174
175 Using symmetric orthogonalization.
176 n(SO): 30
177 Maximum orthogonalization residual = 4.45684
178 Minimum orthogonalization residual = 0.0191614
179 127284 integrals
180 iter 1 energy = -76.0450966116 delta = 8.78958e-02
181 127292 integrals
182 iter 2 energy = -76.0453023308 delta = 1.35966e-03
183 127291 integrals
184 iter 3 energy = -76.0453065386 delta = 2.14675e-04
185 127292 integrals
186 iter 4 energy = -76.0453068814 delta = 4.17041e-05
187 127291 integrals
188 iter 5 energy = -76.0453069334 delta = 1.33567e-05
189 127291 integrals
190 iter 6 energy = -76.0453069471 delta = 8.73722e-06
191 127292 integrals
192 iter 7 energy = -76.0453069475 delta = 1.50091e-06
193 127292 integrals
194 iter 8 energy = -76.0453069475 delta = 3.24149e-07
195
196 HOMO is 5 A = -0.497334
197 LUMO is 6 A = 0.150421
198
199 total scf energy = -76.0453069475
200
201 SCF::compute: gradient accuracy = 1.0000000e-05
202
203 Total Gradient:
204 1 O 0.0045867203 -0.0000000000 0.0188793278
205 2 H 0.0241218068 0.0000000000 -0.0078276145
206 3 H -0.0287085271 0.0000000000 -0.0110517133
207
208 Beginning displacement 2:
209 Molecule: setting point group to c1
210 Displacement is A in c1. Using point group c1 for displaced molecule.
211
212 SCF::compute: energy accuracy = 1.0000000e-07
213
214 integral intermediate storage = 260598 bytes
215 integral cache = 31731962 bytes
216 nuclear repulsion energy = 9.1456463235
217
218 Using symmetric orthogonalization.
219 n(SO): 30
220 Maximum orthogonalization residual = 4.46927
221 Minimum orthogonalization residual = 0.0188613
222 127284 integrals
223 iter 1 energy = -76.0455326407 delta = 8.85148e-02
224 127292 integrals
225 iter 2 energy = -76.0457014576 delta = 8.29651e-04
226 127291 integrals
227 iter 3 energy = -76.0457043003 delta = 1.19962e-04
228 127292 integrals
229 iter 4 energy = -76.0457044255 delta = 2.25067e-05
230 127292 integrals
231 iter 5 energy = -76.0457044422 delta = 6.03318e-06
232 127291 integrals
233 iter 6 energy = -76.0457044459 delta = 3.41725e-06
234 127292 integrals
235 iter 7 energy = -76.0457044462 delta = 1.04955e-06
236 127288 integrals
237 iter 8 energy = -76.0457044462 delta = 1.62032e-07
238
239 HOMO is 5 A = -0.497763
240 LUMO is 6 A = 0.150683
241
242 total scf energy = -76.0457044462
243
244 SCF::compute: gradient accuracy = 1.0000000e-05
245
246 Total Gradient:
247 1 O 0.0008719458 0.0000000000 0.0173378993
248 2 H 0.0229816449 -0.0000000000 -0.0083592397
249 3 H -0.0238535907 -0.0000000000 -0.0089786595
250
251 Beginning displacement 3:
252 Molecule: setting point group to c1
253 Displacement is A in c1. Using point group c1 for displaced molecule.
254
255 SCF::compute: energy accuracy = 1.0000000e-07
256
257 integral intermediate storage = 260598 bytes
258 integral cache = 31731962 bytes
259 nuclear repulsion energy = 9.1353518961
260
261 Using symmetric orthogonalization.
262 n(SO): 30
263 Maximum orthogonalization residual = 4.46147
264 Minimum orthogonalization residual = 0.0190285
265 127284 integrals
266 iter 1 energy = -76.0450942083 delta = 8.84675e-02
267 127292 integrals
268 iter 2 energy = -76.0454372097 delta = 1.26195e-03
269 127291 integrals
270 iter 3 energy = -76.0454434189 delta = 1.98119e-04
271 127292 integrals
272 iter 4 energy = -76.0454438439 delta = 3.56961e-05
273 127291 integrals
274 iter 5 energy = -76.0454438908 delta = 9.50841e-06
275 127291 integrals
276 iter 6 energy = -76.0454439034 delta = 6.07094e-06
277 127292 integrals
278 iter 7 energy = -76.0454439045 delta = 2.10123e-06
279 127275 integrals
280 iter 8 energy = -76.0454439045 delta = 2.89256e-07
281
282 HOMO is 5 A = -0.497473
283 LUMO is 6 A = 0.150640
284
285 total scf energy = -76.0454439045
286
287 SCF::compute: gradient accuracy = 1.0000000e-05
288
289 Total Gradient:
290 1 O -0.0084588722 0.0000000000 0.0170153915
291 2 H 0.0291437145 -0.0000000000 -0.0114860219
292 3 H -0.0206848424 -0.0000000000 -0.0055293696
293
294 Beginning displacement 4:
295 Molecule: setting point group to c1
296 Displacement is A in c1. Using point group c1 for displaced molecule.
297
298 SCF::compute: energy accuracy = 1.0000000e-07
299
300 integral intermediate storage = 260598 bytes
301 integral cache = 31731962 bytes
302 nuclear repulsion energy = 9.1953923585
303
304 Using symmetric orthogonalization.
305 n(SO): 30
306 Maximum orthogonalization residual = 4.47601
307 Minimum orthogonalization residual = 0.0186197
308 127284 integrals
309 iter 1 energy = -76.0455425566 delta = 8.91711e-02
310 127292 integrals
311 iter 2 energy = -76.0459455209 delta = 2.18674e-03
312 127290 integrals
313 iter 3 energy = -76.0459540687 delta = 3.36712e-04
314 127292 integrals
315 iter 4 energy = -76.0459547541 delta = 6.39702e-05
316 127291 integrals
317 iter 5 energy = -76.0459548537 delta = 1.98263e-05
318 127291 integrals
319 iter 6 energy = -76.0459548802 delta = 1.28559e-05
320 127292 integrals
321 iter 7 energy = -76.0459548809 delta = 2.03415e-06
322 127291 integrals
323 iter 8 energy = -76.0459548810 delta = 4.62493e-07
324
325 HOMO is 5 A = -0.497876
326 LUMO is 6 A = 0.151561
327
328 total scf energy = -76.0459548810
329
330 SCF::compute: gradient accuracy = 1.0000000e-05
331
332 Total Gradient:
333 1 O -0.0048452237 -0.0000000000 0.0094048279
334 2 H 0.0221168615 0.0000000000 -0.0064111191
335 3 H -0.0172716378 0.0000000000 -0.0029937088
336
337 Beginning displacement 5:
338 Molecule: setting point group to c1
339 Displacement is A in c1. Using point group c1 for displaced molecule.
340
341 SCF::compute: energy accuracy = 1.0000000e-07
342
343 integral intermediate storage = 260598 bytes
344 integral cache = 31731962 bytes
345 nuclear repulsion energy = 9.1683344701
346
347 Using symmetric orthogonalization.
348 n(SO): 30
349 Maximum orthogonalization residual = 4.46352
350 Minimum orthogonalization residual = 0.0189296
351 127284 integrals
352 iter 1 energy = -76.0454432850 delta = 8.81667e-02
353 127292 integrals
354 iter 2 energy = -76.0456168718 delta = 8.35591e-04
355 127291 integrals
356 iter 3 energy = -76.0456197658 delta = 1.21451e-04
357 127292 integrals
358 iter 4 energy = -76.0456198940 delta = 2.30009e-05
359 127292 integrals
360 iter 5 energy = -76.0456199127 delta = 6.38916e-06
361 127291 integrals
362 iter 6 energy = -76.0456199165 delta = 3.48630e-06
363 127292 integrals
364 iter 7 energy = -76.0456199168 delta = 1.07253e-06
365 127290 integrals
366 iter 8 energy = -76.0456199168 delta = 1.71924e-07
367
368 HOMO is 5 A = -0.497436
369 LUMO is 6 A = 0.151304
370
371 total scf energy = -76.0456199168
372
373 SCF::compute: gradient accuracy = 1.0000000e-05
374
375 Total Gradient:
376 1 O -0.0008979946 0.0000000000 0.0111715918
377 2 H 0.0232735880 -0.0000000000 -0.0058990575
378 3 H -0.0223755933 0.0000000000 -0.0052725343
379
380 Beginning displacement 6:
381 Molecule: setting point group to c1
382 Displacement is A in c1. Using point group c1 for displaced molecule.
383
384 SCF::compute: energy accuracy = 1.0000000e-07
385
386 integral intermediate storage = 260598 bytes
387 integral cache = 31731962 bytes
388 nuclear repulsion energy = 9.1794144756
389
390 Using symmetric orthogonalization.
391 n(SO): 30
392 Maximum orthogonalization residual = 4.47138
393 Minimum orthogonalization residual = 0.0187386
394 127284 integrals
395 iter 1 energy = -76.0454324797 delta = 8.82598e-02
396 127292 integrals
397 iter 2 energy = -76.0457827082 delta = 1.27710e-03
398 127291 integrals
399 iter 3 energy = -76.0457889397 delta = 1.99131e-04
400 127292 integrals
401 iter 4 energy = -76.0457893611 delta = 3.51660e-05
402 127291 integrals
403 iter 5 energy = -76.0457894093 delta = 1.06018e-05
404 127290 integrals
405 iter 6 energy = -76.0457894170 delta = 4.68621e-06
406 127292 integrals
407 iter 7 energy = -76.0457894178 delta = 1.78403e-06
408 127254 integrals
409 iter 8 energy = -76.0457894178 delta = 2.88049e-07
410
411 HOMO is 5 A = -0.497737
412 LUMO is 6 A = 0.151329
413
414 total scf energy = -76.0457894178
415
416 SCF::compute: gradient accuracy = 1.0000000e-05
417
418 Total Gradient:
419 1 O 0.0087434409 0.0000000000 0.0111845957
420 2 H 0.0167957382 0.0000000000 -0.0025137377
421 3 H -0.0255391790 -0.0000000000 -0.0086708580
422 The external rank is 6
423
424 Frequencies (cm-1; negative is imaginary):
425 A
426 1 3982.27
427 2 3861.34
428 3 1753.35
429
430 THERMODYNAMIC ANALYSIS:
431
432 Contributions to the nonelectronic enthalpy at 298.15 K:
433 kJ/mol kcal/mol
434 E0vib = 57.4025 13.7195
435 Evib(T) = 0.0044 0.0011
436 Erot(T) = 3.7185 0.8887
437 Etrans(T) = 3.7185 0.8887
438 PV(T) = 2.4790 0.5925
439 Total nonelectronic enthalpy:
440 H_nonel(T) = 67.3229 16.0906
441
442 Contributions to the entropy at 298.15 K and 1.0 atm:
443 J/(mol*K) cal/(mol*K)
444 S_trans(T,P) = 144.8020 34.6085
445 S_rot(T) = 49.3405 11.7927
446 S_vib(T) = 0.0166 0.0040
447 S_el = 0.0000 0.0000
448 Total entropy:
449 S_total(T,P) = 194.1591 46.4051
450
451 Various data used for thermodynamic analysis:
452
453 Nonlinear molecule
454 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
455 Point group: c1
456 Order of point group: 1
457 Rotational symmetry number: 1
458 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
459 Electronic degeneracy: 1
460
461 Function Parameters:
462 value_accuracy = 6.652263e-08 (1.000000e-07)
463 gradient_accuracy = 6.652263e-06 (1.000000e-06)
464 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
465
466 Molecular Coordinates:
467 IntMolecularCoor Parameters:
468 update_bmat = no
469 scale_bonds = 1
470 scale_bends = 1
471 scale_tors = 1
472 scale_outs = 1
473 symmetry_tolerance = 1.000000e-05
474 simple_tolerance = 1.000000e-03
475 coordinate_tolerance = 1.000000e-07
476 have_fixed_values = 0
477 max_update_steps = 100
478 max_update_disp = 0.500000
479 have_fixed_values = 0
480
481 Molecular formula: H2O
482 molecule<Molecule>: (
483 symmetry = c1
484 unit = "angstrom"
485 { n atoms geometry }={
486 1 O [ 0.0000000000 0.0000000000 0.3693729440]
487 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
488 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
489 }
490 )
491 Atomic Masses:
492 15.99491 1.00783 1.00783
493
494 Bonds:
495 STRE s1 0.96000 1 2 O-H
496 STRE s2 0.96000 1 3 O-H
497 Bends:
498 BEND b1 109.50000 2 1 3 H-O-H
499
500 SymmMolecularCoor Parameters:
501 change_coordinates = no
502 transform_hessian = yes
503 max_kappa2 = 10.000000
504
505 GaussianBasisSet:
506 nbasis = 30
507 nshell = 13
508 nprim = 24
509 name = "6-311G**"
510
511 SCF::compute: energy accuracy = 1.0000000e-07
512
513 integral intermediate storage = 260598 bytes
514 integral cache = 31731962 bytes
515 nuclear repulsion energy = 9.1571164588
516
517 Using symmetric orthogonalization.
518 n(SO): 30
519 Maximum orthogonalization residual = 4.46641
520 Minimum orthogonalization residual = 0.0188915
521 127284 integrals
522 iter 1 energy = -76.0453917226 delta = 8.80307e-02
523 127292 integrals
524 iter 2 energy = -76.0456712671 delta = 1.27952e-03
525 127291 integrals
526 iter 3 energy = -76.0456765006 delta = 2.03213e-04
527 127292 integrals
528 iter 4 energy = -76.0456769233 delta = 3.77592e-05
529 127291 integrals
530 iter 5 energy = -76.0456769754 delta = 1.16206e-05
531 127291 integrals
532 iter 6 energy = -76.0456769884 delta = 6.94788e-06
533 127292 integrals
534 iter 7 energy = -76.0456769891 delta = 1.82783e-06
535 127291 integrals
536 iter 8 energy = -76.0456769891 delta = 3.12842e-07
537
538 HOMO is 5 A = -0.497601
539 LUMO is 6 A = 0.150997
540
541 total scf energy = -76.0456769891
542 Natural Population Analysis:
543 n atom charge ne(S) ne(P) ne(D)
544 1 O -0.905149 3.736351 5.161301 0.007496
545 2 H 0.452574 0.544600 0.002825
546 3 H 0.452574 0.544600 0.002825
547
548 SCF Parameters:
549 maxiter = 40
550 density_reset_frequency = 10
551 level_shift = 0.000000
552
553 CLSCF Parameters:
554 charge = 0
555 ndocc = 5
556 docc = [ 5 ]
557
558 The following keywords in "h2ofrq_scf6311gssc1frq.in" were ignored:
559 mpqc:mole:guess_wavefunction:multiplicity
560 mpqc:mole:multiplicity
561
562 CPU Wall
563mpqc: 4.19 4.57
564 NAO: 0.26 0.26
565 vector: 0.24 0.24
566 density: 0.00 0.00
567 evals: 0.01 0.01
568 extrap: 0.02 0.01
569 fock: 0.19 0.18
570 accum: 0.00 0.00
571 ao_gmat: 0.18 0.18
572 start thread: 0.16 0.15
573 stop thread: 0.01 0.02
574 init pmax: 0.00 0.00
575 local data: 0.01 0.00
576 setup: 0.00 0.00
577 sum: 0.00 0.00
578 symm: 0.00 0.00
579 calc: 0.27 0.30
580 vector: 0.27 0.30
581 density: 0.01 0.00
582 evals: 0.02 0.02
583 extrap: 0.01 0.02
584 fock: 0.17 0.20
585 accum: 0.00 0.00
586 ao_gmat: 0.16 0.19
587 start thread: 0.16 0.17
588 stop thread: 0.00 0.02
589 init pmax: 0.00 0.00
590 local data: 0.01 0.00
591 setup: 0.00 0.00
592 sum: 0.00 0.00
593 symm: 0.00 0.00
594 vector: 0.02 0.02
595 density: 0.00 0.00
596 evals: 0.00 0.00
597 extrap: 0.00 0.00
598 fock: 0.01 0.01
599 accum: 0.00 0.00
600 ao_gmat: 0.01 0.01
601 start thread: 0.01 0.00
602 stop thread: 0.00 0.00
603 init pmax: 0.00 0.00
604 local data: 0.00 0.00
605 setup: 0.00 0.00
606 sum: 0.00 0.00
607 symm: 0.00 0.00
608 hessian: 3.51 3.87
609 compute gradient: 1.99 2.24
610 nuc rep: 0.00 0.00
611 one electron gradient: 0.14 0.14
612 overlap gradient: 0.03 0.05
613 two electron gradient: 1.82 2.05
614 contribution: 1.07 1.32
615 start thread: 1.05 1.04
616 stop thread: 0.00 0.27
617 setup: 0.75 0.73
618 vector: 1.49 1.62
619 density: 0.04 0.02
620 evals: 0.08 0.09
621 extrap: 0.09 0.08
622 fock: 1.06 1.20
623 accum: 0.00 0.00
624 ao_gmat: 1.01 1.15
625 start thread: 1.00 1.01
626 stop thread: 0.00 0.13
627 init pmax: 0.01 0.00
628 local data: 0.01 0.01
629 setup: 0.01 0.00
630 sum: 0.00 0.00
631 symm: 0.02 0.02
632 input: 0.14 0.14
633
634 End Time: Sat Apr 6 13:35:26 2002
635
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