source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc2voptfrq.out@ dabe63

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes
Last change on this file since dabe63 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: 26.4 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 13:35:46 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/sto-3g.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 = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2ofrq_scfsto3gc2voptfrq
39 restart_file = h2ofrq_scfsto3gc2voptfrq.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = yes
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 = 31876 bytes
53 integral cache = 31967676 bytes
54 Using symmetric orthogonalization.
55 n(SO): 7
56 Maximum orthogonalization residual = 1.9104
57 Minimum orthogonalization residual = 0.344888
58 Using symmetric orthogonalization.
59 n(SO): 7
60 Maximum orthogonalization residual = 1.9104
61 Minimum orthogonalization residual = 0.344888
62 Using guess wavefunction as starting vector
63
64 SCF::compute: energy accuracy = 1.0000000e-06
65
66 integral intermediate storage = 31876 bytes
67 integral cache = 31967676 bytes
68 Starting from core Hamiltonian guess
69
70 nuclear repulsion energy = 9.1571164588
71
72 733 integrals
73 iter 1 energy = -74.6468200575 delta = 7.47196e-01
74 733 integrals
75 iter 2 energy = -74.9403205745 delta = 2.23216e-01
76 733 integrals
77 iter 3 energy = -74.9595428818 delta = 6.69340e-02
78 733 integrals
79 iter 4 energy = -74.9606520926 delta = 2.02576e-02
80 733 integrals
81 iter 5 energy = -74.9607020706 delta = 4.09811e-03
82 733 integrals
83 iter 6 energy = -74.9607024821 delta = 3.66040e-04
84 733 integrals
85 iter 7 energy = -74.9607024827 delta = 1.47732e-05
86
87 HOMO is 5 A = -0.386942
88 LUMO is 6 A = 0.592900
89
90 total scf energy = -74.9607024827
91
92 nuclear repulsion energy = 9.1571164588
93
94 733 integrals
95 iter 1 energy = -74.9607024827 delta = 7.72168e-01
96 733 integrals
97 iter 2 energy = -74.9607024827 delta = 6.14966e-10
98
99 HOMO is 5 A = -0.386942
100 LUMO is 6 A = 0.592900
101
102 total scf energy = -74.9607024827
103
104 SCF::compute: gradient accuracy = 1.0000000e-04
105
106 Total Gradient:
107 1 O -0.0000000000 0.0000000000 -0.0729842490
108 2 H -0.0120904564 0.0000000000 0.0364921245
109 3 H 0.0120904564 0.0000000000 0.0364921245
110
111 Max Gradient : 0.0729842490 0.0001000000 no
112 Max Displacement : 0.1100275815 0.0001000000 no
113 Gradient*Displace: 0.0116038775 0.0001000000 no
114
115 taking step of size 0.195457
116
117 CLHF: changing atomic coordinates:
118 Molecular formula: H2O
119 molecule<Molecule>: (
120 symmetry = c1
121 unit = "angstrom"
122 { n atoms geometry }={
123 1 O [ -0.0000000000 -0.0000000000 0.4275970369]
124 2 H [ 0.7743131296 0.0000000000 -0.2137985184]
125 3 H [ -0.7743131296 0.0000000000 -0.2137985184]
126 }
127 )
128 Atomic Masses:
129 15.99491 1.00783 1.00783
130
131 SCF::compute: energy accuracy = 6.0140210e-07
132
133 integral intermediate storage = 31876 bytes
134 integral cache = 31967676 bytes
135 nuclear repulsion energy = 8.7625686681
136
137 Using symmetric orthogonalization.
138 n(SO): 7
139 Maximum orthogonalization residual = 1.88345
140 Minimum orthogonalization residual = 0.373661
141 733 integrals
142 iter 1 energy = -74.9600557457 delta = 7.66216e-01
143 733 integrals
144 iter 2 energy = -74.9645681484 delta = 3.07904e-02
145 733 integrals
146 iter 3 energy = -74.9652139114 delta = 1.22430e-02
147 733 integrals
148 iter 4 energy = -74.9652936737 delta = 5.30781e-03
149 733 integrals
150 iter 5 energy = -74.9652956044 delta = 6.65831e-04
151 733 integrals
152 iter 6 energy = -74.9652956528 delta = 1.17553e-04
153 733 integrals
154 iter 7 energy = -74.9652956528 delta = 5.13824e-07
155
156 HOMO is 5 A = -0.391460
157 LUMO is 6 A = 0.565640
158
159 total scf energy = -74.9652956528
160
161 SCF::compute: gradient accuracy = 6.0140210e-05
162
163 Total Gradient:
164 1 O 0.0000000000 0.0000000000 0.0189281435
165 2 H 0.0161925604 -0.0000000000 -0.0094640718
166 3 H -0.0161925604 -0.0000000000 -0.0094640718
167
168 Max Gradient : 0.0189281435 0.0001000000 no
169 Max Displacement : 0.0462248233 0.0001000000 no
170 Gradient*Displace: 0.0014817497 0.0001000000 no
171
172 taking step of size 0.058908
173
174 CLHF: changing atomic coordinates:
175 Molecular formula: H2O
176 molecule<Molecule>: (
177 symmetry = c1
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 O [ -0.0000000000 -0.0000000000 0.4278812074]
181 2 H [ 0.7498520047 0.0000000000 -0.2139406037]
182 3 H [ -0.7498520047 0.0000000000 -0.2139406037]
183 }
184 )
185 Atomic Masses:
186 15.99491 1.00783 1.00783
187
188 SCF::compute: energy accuracy = 2.1310519e-07
189
190 integral intermediate storage = 31876 bytes
191 integral cache = 31967676 bytes
192 nuclear repulsion energy = 8.9310141606
193
194 Using symmetric orthogonalization.
195 n(SO): 7
196 Maximum orthogonalization residual = 1.91335
197 Minimum orthogonalization residual = 0.361664
198 733 integrals
199 iter 1 energy = -74.9655992543 delta = 7.79083e-01
200 733 integrals
201 iter 2 energy = -74.9658114788 delta = 5.62911e-03
202 733 integrals
203 iter 3 energy = -74.9658210078 delta = 1.05601e-03
204 733 integrals
205 iter 4 energy = -74.9658214097 delta = 2.78062e-04
206 733 integrals
207 iter 5 energy = -74.9658214119 delta = 1.59594e-05
208 733 integrals
209 iter 6 energy = -74.9658214122 delta = 1.06676e-05
210
211 HOMO is 5 A = -0.393473
212 LUMO is 6 A = 0.585729
213
214 total scf energy = -74.9658214122
215
216 SCF::compute: gradient accuracy = 2.1310519e-05
217
218 Total Gradient:
219 1 O 0.0000000000 -0.0000000000 0.0004917686
220 2 H -0.0049560024 0.0000000000 -0.0002458843
221 3 H 0.0049560024 -0.0000000000 -0.0002458843
222
223 Max Gradient : 0.0049560024 0.0001000000 no
224 Max Displacement : 0.0166002180 0.0001000000 no
225 Gradient*Displace: 0.0001709563 0.0001000000 no
226
227 taking step of size 0.022950
228
229 CLHF: changing atomic coordinates:
230 Molecular formula: H2O
231 molecule<Molecule>: (
232 symmetry = c1
233 unit = "angstrom"
234 { n atoms geometry }={
235 1 O [ -0.0000000000 -0.0000000000 0.4232792967]
236 2 H [ 0.7586364624 -0.0000000000 -0.2116396483]
237 3 H [ -0.7586364624 -0.0000000000 -0.2116396483]
238 }
239 )
240 Atomic Masses:
241 15.99491 1.00783 1.00783
242
243 SCF::compute: energy accuracy = 8.1481549e-08
244
245 integral intermediate storage = 31876 bytes
246 integral cache = 31967676 bytes
247 nuclear repulsion energy = 8.9074557278
248
249 Using symmetric orthogonalization.
250 n(SO): 7
251 Maximum orthogonalization residual = 1.9058
252 Minimum orthogonalization residual = 0.363085
253 733 integrals
254 iter 1 energy = -74.9658760001 delta = 7.77075e-01
255 733 integrals
256 iter 2 energy = -74.9658960905 delta = 1.56731e-03
257 733 integrals
258 iter 3 energy = -74.9659002608 delta = 9.53666e-04
259 733 integrals
260 iter 4 energy = -74.9659005409 delta = 3.41816e-04
261 733 integrals
262 iter 5 energy = -74.9659005417 delta = 1.22645e-05
263 733 integrals
264 iter 6 energy = -74.9659005417 delta = 5.60889e-07
265
266 HOMO is 5 A = -0.392545
267 LUMO is 6 A = 0.581747
268
269 total scf energy = -74.9659005417
270
271 SCF::compute: gradient accuracy = 8.1481549e-06
272
273 Total Gradient:
274 1 O -0.0000000000 -0.0000000000 -0.0006048632
275 2 H 0.0001386420 0.0000000000 0.0003024316
276 3 H -0.0001386420 -0.0000000000 0.0003024316
277
278 Max Gradient : 0.0006048632 0.0001000000 no
279 Max Displacement : 0.0011699905 0.0001000000 no
280 Gradient*Displace: 0.0000013466 0.0001000000 yes
281
282 taking step of size 0.002198
283
284 CLHF: changing atomic coordinates:
285 Molecular formula: H2O
286 molecule<Molecule>: (
287 symmetry = c1
288 unit = "angstrom"
289 { n atoms geometry }={
290 1 O [ -0.0000000000 -0.0000000000 0.4238984290]
291 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
292 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
293 }
294 )
295 Atomic Masses:
296 15.99491 1.00783 1.00783
297
298 SCF::compute: energy accuracy = 4.8212102e-09
299
300 integral intermediate storage = 31876 bytes
301 integral cache = 31967676 bytes
302 nuclear repulsion energy = 8.9061536070
303
304 Using symmetric orthogonalization.
305 n(SO): 7
306 Maximum orthogonalization residual = 1.90602
307 Minimum orthogonalization residual = 0.363205
308 733 integrals
309 iter 1 energy = -74.9659007700 delta = 7.76697e-01
310 733 integrals
311 iter 2 energy = -74.9659011131 delta = 2.61340e-04
312 733 integrals
313 iter 3 energy = -74.9659011859 delta = 1.48080e-04
314 733 integrals
315 iter 4 energy = -74.9659011889 delta = 3.21369e-05
316 733 integrals
317 iter 5 energy = -74.9659011889 delta = 2.79415e-06
318 731 integrals
319 iter 6 energy = -74.9659011888 delta = 3.45305e-07
320
321 HOMO is 5 A = -0.392617
322 LUMO is 6 A = 0.581763
323
324 total scf energy = -74.9659011888
325
326 SCF::compute: gradient accuracy = 4.8212102e-07
327
328 Total Gradient:
329 1 O -0.0000000000 -0.0000000000 0.0000640341
330 2 H 0.0000291212 0.0000000000 -0.0000320170
331 3 H -0.0000291212 -0.0000000000 -0.0000320170
332
333 Max Gradient : 0.0000640341 0.0001000000 yes
334 Max Displacement : 0.0000580782 0.0001000000 yes
335 Gradient*Displace: 0.0000000071 0.0001000000 yes
336
337 All convergence criteria have been met.
338 The optimization has converged.
339
340 Value of the MolecularEnergy: -74.9659011888
341
342 The external rank is 6
343 Computing molecular hessian from 6 displacements:
344 Starting at displacement: 0
345 Hessian options:
346 displacement: 0.01 bohr
347 gradient_accuracy: 1e-05 au
348 eliminate_cubic_terms: yes
349 only_totally_symmetric: no
350
351 Beginning displacement 0:
352 Molecule: setting point group to c1
353 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
354
355 SCF::compute: energy accuracy = 1.0000000e-07
356
357 integral intermediate storage = 31876 bytes
358 integral cache = 31967676 bytes
359 nuclear repulsion energy = 8.9061536070
360
361 Using symmetric orthogonalization.
362 n(SO): 7
363 Maximum orthogonalization residual = 1.90602
364 Minimum orthogonalization residual = 0.363205
365 733 integrals
366 iter 1 energy = -74.9659011889 delta = 7.76791e-01
367 733 integrals
368 iter 2 energy = -74.9659011889 delta = 4.78834e-11
369
370 HOMO is 5 A = -0.392617
371 LUMO is 6 A = 0.581763
372
373 total scf energy = -74.9659011889
374
375 SCF::compute: gradient accuracy = 1.0000000e-05
376
377 Total Gradient:
378 1 O -0.0000000000 -0.0000000000 0.0000640341
379 2 H 0.0000291212 0.0000000000 -0.0000320171
380 3 H -0.0000291212 -0.0000000000 -0.0000320171
381
382 Beginning displacement 1:
383 Molecule: setting point group to c1
384 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
385
386 SCF::compute: energy accuracy = 1.0000000e-07
387
388 integral intermediate storage = 31876 bytes
389 integral cache = 31967676 bytes
390 nuclear repulsion energy = 8.9017652169
391
392 Using symmetric orthogonalization.
393 n(SO): 7
394 Maximum orthogonalization residual = 1.90738
395 Minimum orthogonalization residual = 0.363655
396 733 integrals
397 iter 1 energy = -74.9658762357 delta = 7.76615e-01
398 733 integrals
399 iter 2 energy = -74.9658835013 delta = 1.18413e-03
400 733 integrals
401 iter 3 energy = -74.9658851062 delta = 7.15106e-04
402 733 integrals
403 iter 4 energy = -74.9658851505 delta = 1.22961e-04
404 733 integrals
405 iter 5 energy = -74.9658851510 delta = 1.04249e-05
406 731 integrals
407 iter 6 energy = -74.9658851506 delta = 1.26702e-06
408
409 HOMO is 5 A = -0.392971
410 LUMO is 6 A = 0.582017
411
412 total scf energy = -74.9658851506
413
414 SCF::compute: gradient accuracy = 1.0000000e-05
415
416 Total Gradient:
417 1 O -0.0000000000 -0.0000000000 0.0029890656
418 2 H -0.0007094581 0.0000000000 -0.0014945328
419 3 H 0.0007094581 -0.0000000000 -0.0014945328
420
421 Beginning displacement 2:
422 Molecule: setting point group to c1
423 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
424
425 SCF::compute: energy accuracy = 1.0000000e-07
426
427 integral intermediate storage = 31876 bytes
428 integral cache = 31967676 bytes
429 nuclear repulsion energy = 8.9508812501
430
431 Using symmetric orthogonalization.
432 n(SO): 7
433 Maximum orthogonalization residual = 1.91146
434 Minimum orthogonalization residual = 0.359915
435 733 integrals
436 iter 1 energy = -74.9657834852 delta = 7.77902e-01
437 733 integrals
438 iter 2 energy = -74.9658377567 delta = 3.47008e-03
439 733 integrals
440 iter 3 energy = -74.9658450691 delta = 1.31938e-03
441 733 integrals
442 iter 4 energy = -74.9658459457 delta = 5.58077e-04
443 733 integrals
444 iter 5 energy = -74.9658459678 delta = 7.35883e-05
445 733 integrals
446 iter 6 energy = -74.9658459683 delta = 1.18429e-05
447
448 HOMO is 5 A = -0.392701
449 LUMO is 6 A = 0.586163
450
451 total scf energy = -74.9658459683
452
453 SCF::compute: gradient accuracy = 1.0000000e-05
454
455 Total Gradient:
456 1 O -0.0000000000 -0.0000000000 -0.0078502085
457 2 H -0.0042547284 0.0000000000 0.0039251043
458 3 H 0.0042547284 -0.0000000000 0.0039251043
459
460 Beginning displacement 3:
461 Molecule: setting point group to c1
462 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
463
464 SCF::compute: energy accuracy = 1.0000000e-07
465
466 integral intermediate storage = 31876 bytes
467 integral cache = 31967676 bytes
468 nuclear repulsion energy = 8.9103309454
469
470 Using symmetric orthogonalization.
471 n(SO): 7
472 Maximum orthogonalization residual = 1.90465
473 Minimum orthogonalization residual = 0.362783
474 733 integrals
475 iter 1 energy = -74.9658726258 delta = 7.76047e-01
476 733 integrals
477 iter 2 energy = -74.9658850747 delta = 1.41184e-03
478 733 integrals
479 iter 3 energy = -74.9658856405 delta = 2.86074e-04
480 733 integrals
481 iter 4 energy = -74.9658856659 delta = 8.51254e-05
482 733 integrals
483 iter 5 energy = -74.9658856661 delta = 6.25004e-06
484 733 integrals
485 iter 6 energy = -74.9658856661 delta = 4.11396e-06
486
487 HOMO is 5 A = -0.392253
488 LUMO is 6 A = 0.581454
489
490 total scf energy = -74.9658856661
491
492 SCF::compute: gradient accuracy = 1.0000000e-05
493
494 Total Gradient:
495 1 O -0.0000000000 -0.0000000000 -0.0028306959
496 2 H 0.0007678399 0.0000000000 0.0014153479
497 3 H -0.0007678399 -0.0000000000 0.0014153479
498
499 Beginning displacement 4:
500 Molecule: setting point group to c1
501 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
502
503 SCF::compute: energy accuracy = 1.0000000e-07
504
505 integral intermediate storage = 31876 bytes
506 integral cache = 31967676 bytes
507 nuclear repulsion energy = 8.8618348904
508
509 Using symmetric orthogonalization.
510 n(SO): 7
511 Maximum orthogonalization residual = 1.9006
512 Minimum orthogonalization residual = 0.366497
513 733 integrals
514 iter 1 energy = -74.9657839616 delta = 7.75732e-01
515 733 integrals
516 iter 2 energy = -74.9658370780 delta = 3.40098e-03
517 733 integrals
518 iter 3 energy = -74.9658442546 delta = 1.29084e-03
519 733 integrals
520 iter 4 energy = -74.9658451392 delta = 5.55750e-04
521 733 integrals
522 iter 5 energy = -74.9658451628 delta = 7.50195e-05
523 733 integrals
524 iter 6 energy = -74.9658451634 delta = 1.30350e-05
525
526 HOMO is 5 A = -0.392544
527 LUMO is 6 A = 0.577386
528
529 total scf energy = -74.9658451634
530
531 SCF::compute: gradient accuracy = 1.0000000e-05
532
533 Total Gradient:
534 1 O 0.0000000000 -0.0000000000 0.0078142156
535 2 H 0.0041813176 0.0000000000 -0.0039071078
536 3 H -0.0041813176 -0.0000000000 -0.0039071078
537
538 Beginning displacement 5:
539 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
540
541 SCF::compute: energy accuracy = 1.0000000e-07
542
543 integral intermediate storage = 31876 bytes
544 integral cache = 31967676 bytes
545 nuclear repulsion energy = 8.9063915734
546
547 Using symmetric orthogonalization.
548 n(SO): 7
549 Maximum orthogonalization residual = 1.90605
550 Minimum orthogonalization residual = 0.363005
551 733 integrals
552 iter 1 energy = -74.9657678554 delta = 7.77729e-01
553 733 integrals
554 iter 2 energy = -74.9658225593 delta = 2.80290e-03
555 733 integrals
556 iter 3 energy = -74.9658263905 delta = 8.21381e-04
557 733 integrals
558 iter 4 energy = -74.9658267503 delta = 3.27011e-04
559 733 integrals
560 iter 5 energy = -74.9658267669 delta = 6.55565e-05
561 733 integrals
562 iter 6 energy = -74.9658267676 delta = 1.38789e-05
563 733 integrals
564 iter 7 energy = -74.9658267676 delta = 8.86547e-07
565 733 integrals
566 iter 8 energy = -74.9658267676 delta = 2.78572e-07
567
568 HOMO is 5 A = -0.392624
569 LUMO is 6 A = 0.581491
570
571 total scf energy = -74.9658267676
572
573 SCF::compute: gradient accuracy = 1.0000000e-05
574
575 Total Gradient:
576 1 O 0.0109383730 -0.0000000000 -0.0000910837
577 2 H -0.0055098015 0.0000000000 0.0046330688
578 3 H -0.0054285715 -0.0000000000 -0.0045419850
579 The external rank is 6
580
581 Frequencies (cm-1; negative is imaginary):
582 A1
583 1 4139.82
584 2 2170.12
585
586 B1
587 3 4390.84
588
589 THERMODYNAMIC ANALYSIS:
590
591 Contributions to the nonelectronic enthalpy at 298.15 K:
592 kJ/mol kcal/mol
593 E0vib = 64.0049 15.2975
594 Evib(T) = 0.0007 0.0002
595 Erot(T) = 3.7185 0.8887
596 Etrans(T) = 3.7185 0.8887
597 PV(T) = 2.4790 0.5925
598 Total nonelectronic enthalpy:
599 H_nonel(T) = 73.9215 17.6677
600
601 Contributions to the entropy at 298.15 K and 1.0 atm:
602 J/(mol*K) cal/(mol*K)
603 S_trans(T,P) = 144.8020 34.6085
604 S_rot(T) = 44.6554 10.6729
605 S_vib(T) = 0.0027 0.0006
606 S_el = 0.0000 0.0000
607 Total entropy:
608 S_total(T,P) = 189.4601 45.2820
609
610 Various data used for thermodynamic analysis:
611
612 Nonlinear molecule
613 Principal moments of inertia (amu*angstrom^2): 0.72373, 1.15840, 1.88213
614 Point group: c2v
615 Order of point group: 4
616 Rotational symmetry number: 2
617 Rotational temperatures (K): 33.5129, 20.9377, 12.8866
618 Electronic degeneracy: 1
619
620 Function Parameters:
621 value_accuracy = 2.075779e-08 (1.000000e-07)
622 gradient_accuracy = 2.075779e-06 (4.821210e-07)
623 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
624
625 Molecular Coordinates:
626 IntMolecularCoor Parameters:
627 update_bmat = no
628 scale_bonds = 1
629 scale_bends = 1
630 scale_tors = 1
631 scale_outs = 1
632 symmetry_tolerance = 1.000000e-05
633 simple_tolerance = 1.000000e-03
634 coordinate_tolerance = 1.000000e-07
635 have_fixed_values = 0
636 max_update_steps = 100
637 max_update_disp = 0.500000
638 have_fixed_values = 0
639
640 Molecular formula: H2O
641 molecule<Molecule>: (
642 symmetry = c1
643 unit = "angstrom"
644 { n atoms geometry }={
645 1 O [ -0.0000000000 -0.0000000000 0.4238984290]
646 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
647 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
648 }
649 )
650 Atomic Masses:
651 15.99491 1.00783 1.00783
652
653 Bonds:
654 STRE s1 0.98945 1 2 O-H
655 STRE s2 0.98945 1 3 O-H
656 Bends:
657 BEND b1 100.02373 2 1 3 H-O-H
658
659 SymmMolecularCoor Parameters:
660 change_coordinates = no
661 transform_hessian = yes
662 max_kappa2 = 10.000000
663
664 GaussianBasisSet:
665 nbasis = 7
666 nshell = 4
667 nprim = 12
668 name = "STO-3G"
669
670 SCF::compute: energy accuracy = 1.0000000e-07
671
672 integral intermediate storage = 31876 bytes
673 integral cache = 31967676 bytes
674 nuclear repulsion energy = 8.9061536070
675
676 Using symmetric orthogonalization.
677 n(SO): 7
678 Maximum orthogonalization residual = 1.90602
679 Minimum orthogonalization residual = 0.363205
680 733 integrals
681 iter 1 energy = -74.9658709402 delta = 7.76790e-01
682 733 integrals
683 iter 2 energy = -74.9658997032 delta = 1.50404e-03
684 733 integrals
685 iter 3 energy = -74.9659011256 delta = 3.76760e-04
686 733 integrals
687 iter 4 energy = -74.9659011875 delta = 9.05876e-05
688 733 integrals
689 iter 5 energy = -74.9659011889 delta = 1.70143e-05
690 733 integrals
691 iter 6 energy = -74.9659011889 delta = 5.76397e-07
692
693 HOMO is 5 A = -0.392617
694 LUMO is 6 A = 0.581763
695
696 total scf energy = -74.9659011889
697 Natural Population Analysis:
698 n atom charge ne(S) ne(P)
699 1 O -0.365860 3.772732 4.593129
700 2 H 0.182930 0.817070
701 3 H 0.182930 0.817070
702
703 SCF Parameters:
704 maxiter = 40
705 density_reset_frequency = 10
706 level_shift = 0.000000
707
708 CLSCF Parameters:
709 charge = 0
710 ndocc = 5
711 docc = [ 5 ]
712
713 The following keywords in "h2ofrq_scfsto3gc2voptfrq.in" were ignored:
714 mpqc:mole:guess_wavefunction:multiplicity
715 mpqc:mole:multiplicity
716
717 CPU Wall
718mpqc: 0.78 0.81
719 NAO: 0.03 0.03
720 vector: 0.02 0.02
721 density: 0.00 0.00
722 evals: 0.00 0.00
723 extrap: 0.00 0.00
724 fock: 0.00 0.01
725 accum: 0.00 0.00
726 ao_gmat: 0.00 0.01
727 start thread: 0.00 0.00
728 stop thread: 0.00 0.00
729 init pmax: 0.00 0.00
730 local data: 0.00 0.00
731 setup: 0.00 0.00
732 sum: 0.00 0.00
733 symm: 0.00 0.00
734 calc: 0.29 0.31
735 compute gradient: 0.15 0.16
736 nuc rep: 0.00 0.00
737 one electron gradient: 0.03 0.02
738 overlap gradient: 0.00 0.01
739 two electron gradient: 0.12 0.14
740 contribution: 0.01 0.03
741 start thread: 0.01 0.03
742 stop thread: 0.00 0.00
743 setup: 0.11 0.11
744 vector: 0.12 0.13
745 density: 0.00 0.00
746 evals: 0.01 0.01
747 extrap: 0.01 0.01
748 fock: 0.03 0.03
749 accum: 0.00 0.00
750 ao_gmat: 0.02 0.03
751 start thread: 0.02 0.02
752 stop thread: 0.00 0.00
753 init pmax: 0.00 0.00
754 local data: 0.00 0.00
755 setup: 0.00 0.00
756 sum: 0.00 0.00
757 symm: 0.00 0.00
758 vector: 0.02 0.02
759 density: 0.00 0.00
760 evals: 0.00 0.00
761 extrap: 0.01 0.00
762 fock: 0.00 0.01
763 accum: 0.00 0.00
764 ao_gmat: 0.00 0.01
765 start thread: 0.00 0.00
766 stop thread: 0.00 0.00
767 init pmax: 0.00 0.00
768 local data: 0.00 0.00
769 setup: 0.00 0.00
770 sum: 0.00 0.00
771 symm: 0.00 0.00
772 hessian: 0.32 0.34
773 compute gradient: 0.20 0.20
774 nuc rep: 0.00 0.00
775 one electron gradient: 0.02 0.02
776 overlap gradient: 0.02 0.01
777 two electron gradient: 0.16 0.17
778 contribution: 0.03 0.04
779 start thread: 0.03 0.03
780 stop thread: 0.00 0.00
781 setup: 0.13 0.13
782 vector: 0.12 0.13
783 density: 0.01 0.00
784 evals: 0.00 0.01
785 extrap: 0.03 0.02
786 fock: 0.03 0.04
787 accum: 0.00 0.00
788 ao_gmat: 0.02 0.03
789 start thread: 0.02 0.02
790 stop thread: 0.00 0.00
791 init pmax: 0.00 0.00
792 local data: 0.00 0.00
793 setup: 0.00 0.00
794 sum: 0.01 0.00
795 symm: 0.00 0.00
796 input: 0.13 0.13
797
798 End Time: Sat Apr 6 13:35:47 2002
799
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