source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_scfsto3gc1optfrq.out@ 86fb69

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError 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 JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 86fb69 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: 28.3 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 13:35:44 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_scfsto3gc1optfrq
39 restart_file = h2ofrq_scfsto3gc1optfrq.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 7 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 A in c1. 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 A in c1. 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 = 8.9508130050
391
392 Using symmetric orthogonalization.
393 n(SO): 7
394 Maximum orthogonalization residual = 1.91126
395 Minimum orthogonalization residual = 0.359906
396 733 integrals
397 iter 1 energy = -74.9658130934 delta = 7.77480e-01
398 733 integrals
399 iter 2 energy = -74.9658411073 delta = 2.45298e-03
400 733 integrals
401 iter 3 energy = -74.9658438604 delta = 7.89890e-04
402 733 integrals
403 iter 4 energy = -74.9658441991 delta = 3.45040e-04
404 733 integrals
405 iter 5 energy = -74.9658442114 delta = 5.46179e-05
406 733 integrals
407 iter 6 energy = -74.9658442118 delta = 1.15026e-05
408
409 HOMO is 5 A = -0.392663
410 LUMO is 6 A = 0.586081
411
412 total scf energy = -74.9658442118
413
414 SCF::compute: gradient accuracy = 1.0000000e-05
415
416 Total Gradient:
417 1 O -0.0012251256 -0.0000000000 -0.0080535304
418 2 H -0.0035224104 0.0000000000 0.0035132748
419 3 H 0.0047475360 -0.0000000000 0.0045402556
420
421 Beginning displacement 2:
422 Molecule: setting point group to c1
423 Displacement is A in c1. 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 = 8.9049959548
430
431 Using symmetric orthogonalization.
432 n(SO): 7
433 Maximum orthogonalization residual = 1.9077
434 Minimum orthogonalization residual = 0.363398
435 733 integrals
436 iter 1 energy = -74.9658228734 delta = 7.75722e-01
437 733 integrals
438 iter 2 energy = -74.9658742973 delta = 3.33904e-03
439 733 integrals
440 iter 3 energy = -74.9658813704 delta = 1.28786e-03
441 733 integrals
442 iter 4 energy = -74.9658822216 delta = 5.47005e-04
443 733 integrals
444 iter 5 energy = -74.9658822427 delta = 7.13057e-05
445 733 integrals
446 iter 6 energy = -74.9658822432 delta = 1.17844e-05
447 733 integrals
448 iter 7 energy = -74.9658822432 delta = 1.26155e-07
449
450 HOMO is 5 A = -0.392964
451 LUMO is 6 A = 0.582289
452
453 total scf energy = -74.9658822432
454
455 SCF::compute: gradient accuracy = 1.0000000e-05
456
457 Total Gradient:
458 1 O -0.0028783011 0.0000000000 0.0023299928
459 2 H 0.0004656777 -0.0000000000 -0.0023809985
460 3 H 0.0024126233 -0.0000000000 0.0000510057
461
462 Beginning displacement 3:
463 Molecule: setting point group to c1
464 Displacement is A in c1. Using point group c1 for displaced molecule.
465
466 SCF::compute: energy accuracy = 1.0000000e-07
467
468 integral intermediate storage = 31876 bytes
469 integral cache = 31967676 bytes
470 nuclear repulsion energy = 8.9016164279
471
472 Using symmetric orthogonalization.
473 n(SO): 7
474 Maximum orthogonalization residual = 1.90499
475 Minimum orthogonalization residual = 0.363343
476 733 integrals
477 iter 1 energy = -74.9658088152 delta = 7.77104e-01
478 733 integrals
479 iter 2 energy = -74.9658292791 delta = 1.48195e-03
480 733 integrals
481 iter 3 energy = -74.9658313729 delta = 5.86825e-04
482 733 integrals
483 iter 4 energy = -74.9658316072 delta = 2.66196e-04
484 733 integrals
485 iter 5 energy = -74.9658316131 delta = 4.63000e-05
486 733 integrals
487 iter 6 energy = -74.9658316131 delta = 1.48151e-06
488 733 integrals
489 iter 7 energy = -74.9658316131 delta = 5.97052e-07
490 733 integrals
491 iter 8 energy = -74.9658316131 delta = 1.10616e-07
492
493 HOMO is 5 A = -0.392522
494 LUMO is 6 A = 0.580865
495
496 total scf energy = -74.9658316131
497
498 SCF::compute: gradient accuracy = 1.0000000e-05
499
500 Total Gradient:
501 1 O -0.0104648961 0.0000000000 0.0002083849
502 2 H 0.0059383751 -0.0000000000 -0.0044843633
503 3 H 0.0045265211 -0.0000000000 0.0042759784
504
505 Beginning displacement 4:
506 Molecule: setting point group to c1
507 Displacement is A in c1. Using point group c1 for displaced molecule.
508
509 SCF::compute: energy accuracy = 1.0000000e-07
510
511 integral intermediate storage = 31876 bytes
512 integral cache = 31967676 bytes
513 nuclear repulsion energy = 8.8618887010
514
515 Using symmetric orthogonalization.
516 n(SO): 7
517 Maximum orthogonalization residual = 1.90079
518 Minimum orthogonalization residual = 0.366503
519 733 integrals
520 iter 1 energy = -74.9657798824 delta = 7.76145e-01
521 733 integrals
522 iter 2 energy = -74.9658383599 delta = 2.85608e-03
523 733 integrals
524 iter 3 energy = -74.9658429089 delta = 8.96844e-04
525 733 integrals
526 iter 4 energy = -74.9658433745 delta = 3.73189e-04
527 733 integrals
528 iter 5 energy = -74.9658433946 delta = 7.35201e-05
529 733 integrals
530 iter 6 energy = -74.9658433951 delta = 1.27858e-05
531 733 integrals
532 iter 7 energy = -74.9658433952 delta = 1.01155e-06
533 733 integrals
534 iter 8 energy = -74.9658433952 delta = 3.13170e-07
535
536 HOMO is 5 A = -0.392581
537 LUMO is 6 A = 0.577457
538
539 total scf energy = -74.9658433952
540
541 SCF::compute: gradient accuracy = 1.0000000e-05
542
543 Total Gradient:
544 1 O 0.0011575988 0.0000000000 0.0080213077
545 2 H 0.0034815234 -0.0000000000 -0.0035250224
546 3 H -0.0046391222 -0.0000000000 -0.0044962853
547
548 Beginning displacement 5:
549 Molecule: setting point group to c1
550 Displacement is A in c1. Using point group c1 for displaced molecule.
551
552 SCF::compute: energy accuracy = 1.0000000e-07
553
554 integral intermediate storage = 31876 bytes
555 integral cache = 31967676 bytes
556 nuclear repulsion energy = 8.9071572584
557
558 Using symmetric orthogonalization.
559 n(SO): 7
560 Maximum orthogonalization residual = 1.90433
561 Minimum orthogonalization residual = 0.363008
562 733 integrals
563 iter 1 energy = -74.9658242646 delta = 7.77879e-01
564 733 integrals
565 iter 2 energy = -74.9658747017 delta = 3.32101e-03
566 733 integrals
567 iter 3 energy = -74.9658816935 delta = 1.28642e-03
568 733 integrals
569 iter 4 energy = -74.9658825251 delta = 5.41436e-04
570 733 integrals
571 iter 5 energy = -74.9658825460 delta = 7.14865e-05
572 733 integrals
573 iter 6 energy = -74.9658825465 delta = 1.13557e-05
574
575 HOMO is 5 A = -0.392263
576 LUMO is 6 A = 0.581150
577
578 total scf energy = -74.9658825465
579
580 SCF::compute: gradient accuracy = 1.0000000e-05
581
582 Total Gradient:
583 1 O 0.0029153275 0.0000000000 -0.0021987721
584 2 H -0.0004345813 -0.0000000000 0.0023129217
585 3 H -0.0024807462 -0.0000000000 -0.0001141496
586
587 Beginning displacement 6:
588 Molecule: setting point group to c1
589 Displacement is A in c1. Using point group c1 for displaced molecule.
590
591 SCF::compute: energy accuracy = 1.0000000e-07
592
593 integral intermediate storage = 31876 bytes
594 integral cache = 31967676 bytes
595 nuclear repulsion energy = 8.9111240953
596
597 Using symmetric orthogonalization.
598 n(SO): 7
599 Maximum orthogonalization residual = 1.90711
600 Minimum orthogonalization residual = 0.362701
601 733 integrals
602 iter 1 energy = -74.9658086051 delta = 7.76504e-01
603 733 integrals
604 iter 2 energy = -74.9658291525 delta = 1.47225e-03
605 733 integrals
606 iter 3 energy = -74.9658312402 delta = 5.82723e-04
607 733 integrals
608 iter 4 energy = -74.9658314710 delta = 2.64297e-04
609 733 integrals
610 iter 5 energy = -74.9658314766 delta = 4.51877e-05
611 733 integrals
612 iter 6 energy = -74.9658314766 delta = 1.58610e-06
613 733 integrals
614 iter 7 energy = -74.9658314766 delta = 6.86299e-07
615 733 integrals
616 iter 8 energy = -74.9658314766 delta = 1.04507e-07
617
618 HOMO is 5 A = -0.392725
619 LUMO is 6 A = 0.582158
620
621 total scf energy = -74.9658314766
622
623 SCF::compute: gradient accuracy = 1.0000000e-05
624
625 Total Gradient:
626 1 O 0.0104953739 0.0000000000 -0.0003671690
627 2 H -0.0060248310 -0.0000000000 0.0045940837
628 3 H -0.0044705429 -0.0000000000 -0.0042269147
629 The external rank is 6
630
631 Frequencies (cm-1; negative is imaginary):
632 A
633 1 4390.80
634 2 4139.80
635 3 2170.05
636
637 THERMODYNAMIC ANALYSIS:
638
639 Contributions to the nonelectronic enthalpy at 298.15 K:
640 kJ/mol kcal/mol
641 E0vib = 64.0042 15.2974
642 Evib(T) = 0.0007 0.0002
643 Erot(T) = 3.7185 0.8887
644 Etrans(T) = 3.7185 0.8887
645 PV(T) = 2.4790 0.5925
646 Total nonelectronic enthalpy:
647 H_nonel(T) = 73.9208 17.6675
648
649 Contributions to the entropy at 298.15 K and 1.0 atm:
650 J/(mol*K) cal/(mol*K)
651 S_trans(T,P) = 144.8020 34.6085
652 S_rot(T) = 50.4186 12.0503
653 S_vib(T) = 0.0027 0.0006
654 S_el = 0.0000 0.0000
655 Total entropy:
656 S_total(T,P) = 195.2232 46.6595
657
658 Various data used for thermodynamic analysis:
659
660 Nonlinear molecule
661 Principal moments of inertia (amu*angstrom^2): 0.72373, 1.15840, 1.88213
662 Point group: c1
663 Order of point group: 1
664 Rotational symmetry number: 1
665 Rotational temperatures (K): 33.5129, 20.9377, 12.8866
666 Electronic degeneracy: 1
667
668 Function Parameters:
669 value_accuracy = 1.048111e-08 (1.000000e-07)
670 gradient_accuracy = 1.048111e-06 (4.821210e-07)
671 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
672
673 Molecular Coordinates:
674 IntMolecularCoor Parameters:
675 update_bmat = no
676 scale_bonds = 1
677 scale_bends = 1
678 scale_tors = 1
679 scale_outs = 1
680 symmetry_tolerance = 1.000000e-05
681 simple_tolerance = 1.000000e-03
682 coordinate_tolerance = 1.000000e-07
683 have_fixed_values = 0
684 max_update_steps = 100
685 max_update_disp = 0.500000
686 have_fixed_values = 0
687
688 Molecular formula: H2O
689 molecule<Molecule>: (
690 symmetry = c1
691 unit = "angstrom"
692 { n atoms geometry }={
693 1 O [ -0.0000000000 -0.0000000000 0.4238984290]
694 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
695 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
696 }
697 )
698 Atomic Masses:
699 15.99491 1.00783 1.00783
700
701 Bonds:
702 STRE s1 0.98945 1 2 O-H
703 STRE s2 0.98945 1 3 O-H
704 Bends:
705 BEND b1 100.02373 2 1 3 H-O-H
706
707 SymmMolecularCoor Parameters:
708 change_coordinates = no
709 transform_hessian = yes
710 max_kappa2 = 10.000000
711
712 GaussianBasisSet:
713 nbasis = 7
714 nshell = 4
715 nprim = 12
716 name = "STO-3G"
717
718 SCF::compute: energy accuracy = 1.0000000e-07
719
720 integral intermediate storage = 31876 bytes
721 integral cache = 31967676 bytes
722 nuclear repulsion energy = 8.9061536070
723
724 Using symmetric orthogonalization.
725 n(SO): 7
726 Maximum orthogonalization residual = 1.90602
727 Minimum orthogonalization residual = 0.363205
728 733 integrals
729 iter 1 energy = -74.9658730630 delta = 7.76776e-01
730 733 integrals
731 iter 2 energy = -74.9658997901 delta = 1.45039e-03
732 733 integrals
733 iter 3 energy = -74.9659011269 delta = 3.65503e-04
734 733 integrals
735 iter 4 energy = -74.9659011873 delta = 9.04716e-05
736 733 integrals
737 iter 5 energy = -74.9659011889 delta = 1.87888e-05
738 733 integrals
739 iter 6 energy = -74.9659011889 delta = 1.09630e-06
740 733 integrals
741 iter 7 energy = -74.9659011889 delta = 4.89469e-07
742
743 HOMO is 5 A = -0.392617
744 LUMO is 6 A = 0.581763
745
746 total scf energy = -74.9659011889
747 Natural Population Analysis:
748 n atom charge ne(S) ne(P)
749 1 O -0.365860 3.772732 4.593129
750 2 H 0.182930 0.817070
751 3 H 0.182930 0.817070
752
753 SCF Parameters:
754 maxiter = 40
755 density_reset_frequency = 10
756 level_shift = 0.000000
757
758 CLSCF Parameters:
759 charge = 0
760 ndocc = 5
761 docc = [ 5 ]
762
763 The following keywords in "h2ofrq_scfsto3gc1optfrq.in" were ignored:
764 mpqc:mole:guess_wavefunction:multiplicity
765 mpqc:mole:multiplicity
766
767 CPU Wall
768mpqc: 0.86 0.87
769 NAO: 0.03 0.03
770 vector: 0.02 0.02
771 density: 0.00 0.00
772 evals: 0.00 0.00
773 extrap: 0.00 0.00
774 fock: 0.01 0.01
775 accum: 0.00 0.00
776 ao_gmat: 0.00 0.01
777 start thread: 0.00 0.00
778 stop thread: 0.00 0.00
779 init pmax: 0.00 0.00
780 local data: 0.01 0.00
781 setup: 0.00 0.00
782 sum: 0.00 0.00
783 symm: 0.00 0.00
784 calc: 0.30 0.31
785 compute gradient: 0.18 0.17
786 nuc rep: 0.00 0.00
787 one electron gradient: 0.03 0.02
788 overlap gradient: 0.01 0.01
789 two electron gradient: 0.14 0.14
790 contribution: 0.03 0.03
791 start thread: 0.03 0.03
792 stop thread: 0.00 0.00
793 setup: 0.11 0.11
794 vector: 0.10 0.13
795 density: 0.01 0.00
796 evals: 0.00 0.01
797 extrap: 0.00 0.01
798 fock: 0.04 0.03
799 accum: 0.00 0.00
800 ao_gmat: 0.04 0.03
801 start thread: 0.01 0.02
802 stop thread: 0.00 0.00
803 init pmax: 0.00 0.00
804 local data: 0.00 0.00
805 setup: 0.00 0.00
806 sum: 0.00 0.00
807 symm: 0.00 0.00
808 vector: 0.01 0.02
809 density: 0.00 0.00
810 evals: 0.00 0.00
811 extrap: 0.01 0.00
812 fock: 0.00 0.01
813 accum: 0.00 0.00
814 ao_gmat: 0.00 0.01
815 start thread: 0.00 0.00
816 stop thread: 0.00 0.00
817 init pmax: 0.00 0.00
818 local data: 0.00 0.00
819 setup: 0.00 0.00
820 sum: 0.00 0.00
821 symm: 0.00 0.00
822 hessian: 0.39 0.40
823 compute gradient: 0.22 0.23
824 nuc rep: 0.00 0.00
825 one electron gradient: 0.04 0.03
826 overlap gradient: 0.01 0.01
827 two electron gradient: 0.17 0.19
828 contribution: 0.03 0.04
829 start thread: 0.03 0.04
830 stop thread: 0.00 0.00
831 setup: 0.14 0.15
832 vector: 0.14 0.15
833 density: 0.01 0.01
834 evals: 0.01 0.01
835 extrap: 0.02 0.02
836 fock: 0.04 0.05
837 accum: 0.00 0.00
838 ao_gmat: 0.03 0.04
839 start thread: 0.03 0.03
840 stop thread: 0.00 0.00
841 init pmax: 0.00 0.00
842 local data: 0.01 0.00
843 setup: 0.00 0.00
844 sum: 0.00 0.00
845 symm: 0.00 0.00
846 input: 0.13 0.13
847
848 End Time: Sat Apr 6 13:35:45 2002
849
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