source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scf6311gssc2opt.out@ 398fcd

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 398fcd 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: 16.5 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 13:34:19 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 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 3
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 2 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.1571164588
44
45 565 integrals
46 iter 1 energy = -74.6468200575 delta = 7.47315e-01
47 565 integrals
48 iter 2 energy = -74.9403205745 delta = 2.28186e-01
49 565 integrals
50 iter 3 energy = -74.9595588694 delta = 6.73664e-02
51 565 integrals
52 iter 4 energy = -74.9606496999 delta = 1.99313e-02
53 565 integrals
54 iter 5 energy = -74.9607021286 delta = 4.63824e-03
55 565 integrals
56 iter 6 energy = -74.9607024815 delta = 3.51696e-04
57 565 integrals
58 iter 7 energy = -74.9607024827 delta = 2.28520e-05
59
60 HOMO is 2 B = -0.386942
61 LUMO is 4 A = 0.592900
62
63 total scf energy = -74.9607024827
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using symmetric orthogonalization.
69 n(SO): 16 14
70 Maximum orthogonalization residual = 4.46641
71 Minimum orthogonalization residual = 0.0188915
72 The number of electrons in the projected density = 9.99139
73
74 docc = [ 3 2 ]
75 nbasis = 30
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = h2o_scf6311gssc2opt
82 restart_file = h2o_scf6311gssc2opt.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = no
88 optimize = yes
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-06
94
95 integral intermediate storage = 260598 bytes
96 integral cache = 31731962 bytes
97 nuclear repulsion energy = 9.1571164588
98
99 76100 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87876e-02
101 76172 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60088e-02
103 76171 integrals
104 iter 3 energy = -76.0437203774 delta = 6.51247e-03
105 76172 integrals
106 iter 4 energy = -76.0452919297 delta = 2.49144e-03
107 76171 integrals
108 iter 5 energy = -76.0456219496 delta = 9.39494e-04
109 76171 integrals
110 iter 6 energy = -76.0456765838 delta = 5.90423e-04
111 76172 integrals
112 iter 7 energy = -76.0456769438 delta = 3.85386e-05
113 76172 integrals
114 iter 8 energy = -76.0456769852 delta = 1.27747e-05
115 76171 integrals
116 iter 9 energy = -76.0456769889 delta = 4.03046e-06
117
118 HOMO is 2 B = -0.497602
119 LUMO is 4 A = 0.150997
120
121 total scf energy = -76.0456769889
122
123 SCF::compute: gradient accuracy = 1.0000000e-04
124
125 Total Gradient:
126 1 O -0.0000000000 0.0000000000 0.0142368524
127 2 H 0.0231234182 -0.0000000000 -0.0071184262
128 3 H -0.0231234182 0.0000000000 -0.0071184262
129
130 Max Gradient : 0.0231234182 0.0001000000 no
131 Max Displacement : 0.0781181148 0.0001000000 no
132 Gradient*Displace: 0.0036278328 0.0001000000 no
133
134 taking step of size 0.103474
135
136 CLHF: changing atomic coordinates:
137 Molecular formula: H2O
138 molecule<Molecule>: (
139 symmetry = c2
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 O [ 0.0000000000 -0.0000000000 0.3689983458]
143 2 H [ 0.7426375699 -0.0000000000 -0.1844991729]
144 3 H [ -0.7426375699 -0.0000000000 -0.1844991729]
145 }
146 )
147 Atomic Masses:
148 15.99491 1.00783 1.00783
149
150 SCF::compute: energy accuracy = 3.1427830e-07
151
152 integral intermediate storage = 260598 bytes
153 integral cache = 31731962 bytes
154 nuclear repulsion energy = 9.4976334231
155
156 Using symmetric orthogonalization.
157 n(SO): 16 14
158 Maximum orthogonalization residual = 4.58466
159 Minimum orthogonalization residual = 0.0161741
160 76172 integrals
161 iter 1 energy = -76.0340970361 delta = 9.24938e-02
162 76172 integrals
163 iter 2 energy = -76.0462906653 delta = 9.69656e-03
164 76172 integrals
165 iter 3 energy = -76.0464927892 delta = 1.29624e-03
166 76172 integrals
167 iter 4 energy = -76.0465035242 delta = 2.28948e-04
168 76172 integrals
169 iter 5 energy = -76.0465047024 delta = 6.53641e-05
170 76171 integrals
171 iter 6 energy = -76.0465049868 delta = 3.80595e-05
172 76172 integrals
173 iter 7 energy = -76.0465049980 delta = 8.45573e-06
174 76172 integrals
175 iter 8 energy = -76.0465049985 delta = 1.58217e-06
176 76172 integrals
177 iter 9 energy = -76.0465049985 delta = 3.15085e-07
178
179 HOMO is 2 B = -0.501472
180 LUMO is 4 A = 0.154726
181
182 total scf energy = -76.0465049985
183
184 SCF::compute: gradient accuracy = 3.1427830e-05
185
186 Total Gradient:
187 1 O -0.0000000000 0.0000000000 -0.0229744264
188 2 H -0.0136694676 -0.0000000000 0.0114872132
189 3 H 0.0136694676 0.0000000000 0.0114872132
190
191 Max Gradient : 0.0229744264 0.0001000000 no
192 Max Displacement : 0.0186577882 0.0001000000 no
193 Gradient*Displace: 0.0010005802 0.0001000000 no
194
195 taking step of size 0.039784
196
197 CLHF: changing atomic coordinates:
198 Molecular formula: H2O
199 molecule<Molecule>: (
200 symmetry = c2
201 unit = "angstrom"
202 { n atoms geometry }={
203 1 O [ 0.0000000000 -0.0000000000 0.3765301810]
204 2 H [ 0.7525108470 -0.0000000000 -0.1882650905]
205 3 H [ -0.7525108470 -0.0000000000 -0.1882650905]
206 }
207 )
208 Atomic Masses:
209 15.99491 1.00783 1.00783
210
211 SCF::compute: energy accuracy = 2.0427558e-07
212
213 integral intermediate storage = 260598 bytes
214 integral cache = 31731962 bytes
215 nuclear repulsion energy = 9.3503991794
216
217 Using symmetric orthogonalization.
218 n(SO): 16 14
219 Maximum orthogonalization residual = 4.54934
220 Minimum orthogonalization residual = 0.0170561
221 76171 integrals
222 iter 1 energy = -76.0449228101 delta = 8.66207e-02
223 76172 integrals
224 iter 2 energy = -76.0469516588 delta = 4.87547e-03
225 76171 integrals
226 iter 3 energy = -76.0469930767 delta = 7.84452e-04
227 76172 integrals
228 iter 4 energy = -76.0469963080 delta = 1.44943e-04
229 76171 integrals
230 iter 5 energy = -76.0469968325 delta = 4.52631e-05
231 76171 integrals
232 iter 6 energy = -76.0469969613 delta = 2.89019e-05
233 76172 integrals
234 iter 7 energy = -76.0469969648 delta = 4.30922e-06
235 76171 integrals
236 iter 8 energy = -76.0469969649 delta = 9.43379e-07
237
238 HOMO is 2 B = -0.500390
239 LUMO is 4 A = 0.152799
240
241 total scf energy = -76.0469969649
242
243 SCF::compute: gradient accuracy = 2.0427558e-05
244
245 Total Gradient:
246 1 O -0.0000000000 0.0000000000 -0.0017173768
247 2 H 0.0009892959 -0.0000000000 0.0008586884
248 3 H -0.0009892959 0.0000000000 0.0008586884
249
250 Max Gradient : 0.0017173768 0.0001000000 no
251 Max Displacement : 0.0050050345 0.0001000000 no
252 Gradient*Displace: 0.0000216386 0.0001000000 yes
253
254 taking step of size 0.009528
255
256 CLHF: changing atomic coordinates:
257 Molecular formula: H2O
258 molecule<Molecule>: (
259 symmetry = c2
260 unit = "angstrom"
261 { n atoms geometry }={
262 1 O [ -0.0000000000 0.0000000000 0.3789409357]
263 2 H [ 0.7498622966 -0.0000000000 -0.1894704678]
264 3 H [ -0.7498622966 -0.0000000000 -0.1894704678]
265 }
266 )
267 Atomic Masses:
268 15.99491 1.00783 1.00783
269
270 SCF::compute: energy accuracy = 1.9906257e-08
271
272 integral intermediate storage = 260598 bytes
273 integral cache = 31731962 bytes
274 nuclear repulsion energy = 9.3510377681
275
276 Using symmetric orthogonalization.
277 n(SO): 16 14
278 Maximum orthogonalization residual = 4.5547
279 Minimum orthogonalization residual = 0.016993
280 76171 integrals
281 iter 1 energy = -76.0469396920 delta = 8.82927e-02
282 76172 integrals
283 iter 2 energy = -76.0470093985 delta = 8.63057e-04
284 76172 integrals
285 iter 3 energy = -76.0470108035 delta = 1.45511e-04
286 76172 integrals
287 iter 4 energy = -76.0470108351 delta = 1.89162e-05
288 76172 integrals
289 iter 5 energy = -76.0470108386 delta = 5.13471e-06
290 76172 integrals
291 iter 6 energy = -76.0470108390 delta = 1.31902e-06
292 76172 integrals
293 iter 7 energy = -76.0470108391 delta = 7.09953e-07
294 76172 integrals
295 iter 8 energy = -76.0470108391 delta = 1.09080e-07
296
297 HOMO is 2 B = -0.500589
298 LUMO is 4 A = 0.152655
299
300 total scf energy = -76.0470108391
301
302 SCF::compute: gradient accuracy = 1.9906257e-06
303
304 Total Gradient:
305 1 O -0.0000000000 0.0000000000 -0.0004822494
306 2 H 0.0002794017 -0.0000000000 0.0002411247
307 3 H -0.0002794017 0.0000000000 0.0002411247
308
309 Max Gradient : 0.0004822494 0.0001000000 no
310 Max Displacement : 0.0019724762 0.0001000000 no
311 Gradient*Displace: 0.0000023932 0.0001000000 yes
312
313 taking step of size 0.003740
314
315 CLHF: changing atomic coordinates:
316 Molecular formula: H2O
317 molecule<Molecule>: (
318 symmetry = c2
319 unit = "angstrom"
320 { n atoms geometry }={
321 1 O [ 0.0000000000 -0.0000000000 0.3798853536]
322 2 H [ 0.7488185071 -0.0000000000 -0.1899426768]
323 3 H [ -0.7488185071 -0.0000000000 -0.1899426768]
324 }
325 )
326 Atomic Masses:
327 15.99491 1.00783 1.00783
328
329 SCF::compute: energy accuracy = 5.6042176e-09
330
331 integral intermediate storage = 260598 bytes
332 integral cache = 31731962 bytes
333 nuclear repulsion energy = 9.3512849288
334
335 Using symmetric orthogonalization.
336 n(SO): 16 14
337 Maximum orthogonalization residual = 4.55682
338 Minimum orthogonalization residual = 0.0169694
339 76172 integrals
340 iter 1 energy = -76.0470010665 delta = 8.84449e-02
341 76172 integrals
342 iter 2 energy = -76.0470118055 delta = 3.40478e-04
343 76172 integrals
344 iter 3 energy = -76.0470120224 delta = 5.72396e-05
345 76172 integrals
346 iter 4 energy = -76.0470120273 delta = 7.47240e-06
347 76172 integrals
348 iter 5 energy = -76.0470120278 delta = 1.93469e-06
349 76172 integrals
350 iter 6 energy = -76.0470120279 delta = 5.84928e-07
351 76172 integrals
352 iter 7 energy = -76.0470120279 delta = 2.82939e-07
353 76172 integrals
354 iter 8 energy = -76.0470120279 delta = 4.35508e-08
355 76172 integrals
356 iter 9 energy = -76.0470120279 delta = 7.11003e-09
357
358 HOMO is 2 B = -0.500667
359 LUMO is 4 A = 0.152598
360
361 total scf energy = -76.0470120279
362
363 SCF::compute: gradient accuracy = 5.6042176e-07
364
365 Total Gradient:
366 1 O 0.0000000000 0.0000000000 0.0000028316
367 2 H -0.0000022723 -0.0000000000 -0.0000014158
368 3 H 0.0000022723 0.0000000000 -0.0000014158
369
370 Max Gradient : 0.0000028316 0.0001000000 yes
371 Max Displacement : 0.0000139914 0.0001000000 yes
372 Gradient*Displace: 0.0000000001 0.0001000000 yes
373
374 All convergence criteria have been met.
375 The optimization has converged.
376
377 Value of the MolecularEnergy: -76.0470120279
378
379 Function Parameters:
380 value_accuracy = 6.334360e-10 (5.604218e-09) (computed)
381 gradient_accuracy = 6.334360e-08 (5.604218e-07) (computed)
382 hessian_accuracy = 0.000000e+00 (1.000000e-04)
383
384 Molecular Coordinates:
385 IntMolecularCoor Parameters:
386 update_bmat = no
387 scale_bonds = 1
388 scale_bends = 1
389 scale_tors = 1
390 scale_outs = 1
391 symmetry_tolerance = 1.000000e-05
392 simple_tolerance = 1.000000e-03
393 coordinate_tolerance = 1.000000e-07
394 have_fixed_values = 0
395 max_update_steps = 100
396 max_update_disp = 0.500000
397 have_fixed_values = 0
398
399 Molecular formula: H2O
400 molecule<Molecule>: (
401 symmetry = c2
402 unit = "angstrom"
403 { n atoms geometry }={
404 1 O [ 0.0000000000 -0.0000000000 0.3798853536]
405 2 H [ 0.7488185071 -0.0000000000 -0.1899426768]
406 3 H [ -0.7488185071 -0.0000000000 -0.1899426768]
407 }
408 )
409 Atomic Masses:
410 15.99491 1.00783 1.00783
411
412 Bonds:
413 STRE s1 0.94097 1 2 O-H
414 STRE s2 0.94097 1 3 O-H
415 Bends:
416 BEND b1 105.45995 2 1 3 H-O-H
417
418 SymmMolecularCoor Parameters:
419 change_coordinates = no
420 transform_hessian = yes
421 max_kappa2 = 10.000000
422
423 GaussianBasisSet:
424 nbasis = 30
425 nshell = 13
426 nprim = 24
427 name = "6-311G**"
428 Natural Population Analysis:
429 n atom charge ne(S) ne(P) ne(D)
430 1 O -0.891932 3.729839 5.153844 0.008249
431 2 H 0.445966 0.551118 0.002917
432 3 H 0.445966 0.551118 0.002917
433
434 SCF Parameters:
435 maxiter = 40
436 density_reset_frequency = 10
437 level_shift = 0.000000
438
439 CLSCF Parameters:
440 charge = 0
441 ndocc = 5
442 docc = [ 3 2 ]
443
444 The following keywords in "h2o_scf6311gssc2opt.in" were ignored:
445 mpqc:mole:guess_wavefunction:multiplicity
446 mpqc:mole:multiplicity
447
448 CPU Wall
449mpqc: 2.33 2.47
450 NAO: 0.03 0.03
451 calc: 2.10 2.25
452 compute gradient: 1.05 1.17
453 nuc rep: 0.00 0.00
454 one electron gradient: 0.10 0.11
455 overlap gradient: 0.05 0.04
456 two electron gradient: 0.90 1.02
457 contribution: 0.39 0.50
458 start thread: 0.39 0.39
459 stop thread: 0.00 0.11
460 setup: 0.51 0.52
461 vector: 1.00 1.05
462 density: 0.00 0.01
463 evals: 0.04 0.04
464 extrap: 0.04 0.05
465 fock: 0.75 0.79
466 accum: 0.00 0.00
467 ao_gmat: 0.53 0.56
468 start thread: 0.52 0.49
469 stop thread: 0.00 0.07
470 init pmax: 0.00 0.00
471 local data: 0.01 0.01
472 setup: 0.08 0.09
473 sum: 0.00 0.00
474 symm: 0.11 0.12
475 input: 0.20 0.20
476 vector: 0.04 0.03
477 density: 0.00 0.00
478 evals: 0.01 0.00
479 extrap: 0.01 0.00
480 fock: 0.01 0.02
481 accum: 0.00 0.00
482 ao_gmat: 0.00 0.01
483 start thread: 0.00 0.00
484 stop thread: 0.00 0.00
485 init pmax: 0.00 0.00
486 local data: 0.00 0.00
487 setup: 0.00 0.00
488 sum: 0.00 0.00
489 symm: 0.01 0.01
490
491 End Time: Sat Apr 6 13:34:21 2002
492
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