source: tests/JobMarket/pre/BondFragment06.out@ 67645e

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 67645e was 004d5c, checked in by Frederik Heber <heber@…>, 13 years ago

Removed JobMarket as it is now in its own repository.

  • added ax_jobmarket.m4.
  • added check to configure.ac
  • Removed libraries libJobMarket... in Makefile.am's, replaced by JobMarket_..._LIBS.
  • changed some includes that now required JobMarket/ prefix.

Larger change to get JobMarket including its tests out of MoleCuilder:

  • configure has new enable-switch for JobMarket. Only then, we tests for its presence and usability (and also for boost::asio).
  • I do not know how to check for AM_CONDITIONAL or config.h values properly in a shell. Hence, I moved all regression tests dealing with the JobMarket into their own folder tests/JobMarket with depends on CONDJOBMARKET whether its included or not, similar to tests/Python.
  • TESTFIX: regression tests moved to tests/JobMarket have their paths changed.
  • FragmentationAutomationAction is now conditionally compiled in as well.
  • some Makefile.am's changed because we now have JobMarket_CFLAGS and _LIBS similar CodePatterns.
  • We use boost::preprocessor to add it dependently on HAVE_JOBMARKET to src/Actions/GlobalListOfActions.
  • TESTFIX: The former required a small change to CodeChecks test testsuite-globallistofactions_hpp as we can check no longer for the action name within brackets there.
  • FIX: I removed some unnecessary includes (defs.hpp) from MPQCCommandJob...hpp into the .cpp files.
  • Property mode set to 100644
File size: 37.8 KB
RevLine 
[23d10f]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1
4
5 Machine: i686-pc-linux-gnu
6 User: heber@Atlas
7 Start Time: Sat Apr 21 15:47:05 2012
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/heber/install/share/mpqc/2.3.1/atominfo.kv.
17 Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv.
18
19 CLSCF::init: total charge = 0
20
21 docc = [ 5 ]
22 nbasis = 17
23
24 Molecular formula CH4
25
26 MPQC options:
27 matrixkit = <ReplSCMatrixKit>
28 filename = BondFragment06
29 restart_file = BondFragment06.ckpt
30 restart = yes
31 checkpoint = yes
32 savestate = no
33 do_energy = yes
34 do_gradient = yes
35 optimize = no
36 write_pdb = no
37 print_mole = yes
38 print_timings = yes
39
40 SCF::compute: energy accuracy = 1.0000000e-08
41
42 nuclear repulsion energy = 13.4351339093
43
44 integral intermediate storage = 25746 bytes
45 integral cache = 31971806 bytes
46 Starting from core Hamiltonian guess
47
48 Using symmetric orthogonalization.
49 n(basis): 17
50 Maximum orthogonalization residual = 4.01929
51 Minimum orthogonalization residual = 0.0337166
52 Beginning iterations. Basis is 3-21G.
53 14142 integrals
54 iter 1 energy = -39.7763808687 delta = 1.97161e-01
55 14163 integrals
56 iter 2 energy = -39.9543165850 delta = 6.50960e-02
57 14118 integrals
58 iter 3 energy = -39.9740419017 delta = 2.35294e-02
59 14163 integrals
60 iter 4 energy = -39.9766943539 delta = 4.61466e-03
61 14142 integrals
62 iter 5 energy = -39.9767379195 delta = 1.46119e-03
63 14163 integrals
64 iter 6 energy = -39.9767391880 delta = 2.30999e-04
65 14163 integrals
66 iter 7 energy = -39.9767391933 delta = 1.67155e-05
67 14112 integrals
68 iter 8 energy = -39.9767391941 delta = 1.76495e-06
69 14163 integrals
70 iter 9 energy = -39.9767391934 delta = 9.76678e-08
71
72 HOMO is 5 A = -0.542925
73 LUMO is 6 A = 0.294768
74
75 total scf energy = -39.9767391934
76
77 SCF::compute: gradient accuracy = 1.0000000e-06
78
79 Total Gradient:
80 1 H -0.0000016307 0.0029443434 -0.0041658316
81 2 H -0.0000016307 0.0029443434 0.0041658316
82 3 H 0.0041893005 -0.0029737362 -0.0000000000
83 4 H -0.0041536141 -0.0029461076 -0.0000000000
84 5 C -0.0000324249 0.0000311570 -0.0000000000
85
86 Value of the MolecularEnergy: -39.9767391934
87
88
89 Gradient of the MolecularEnergy:
90 1 -0.0000016307
91 2 0.0029443434
92 3 -0.0041658316
93 4 -0.0000016307
94 5 0.0029443434
95 6 0.0041658316
96 7 0.0041893005
97 8 -0.0029737362
98 9 -0.0000000000
99 10 -0.0041536141
100 11 -0.0029461076
101 12 -0.0000000000
102 13 -0.0000324249
103 14 0.0000311570
104 15 -0.0000000000
105
106 The external rank is 6
107 Computing molecular hessian from 19 displacements:
108 Starting at displacement: 0
109 Hessian options:
110 displacement: 0.0100000000 bohr
111 gradient_accuracy: 0.0000100000 au
112 eliminate_cubic_terms: yes
113 only_totally_symmetric: no
114
115 Beginning displacement 0:
116 Molecule: setting point group to c1
117 Displacement is A in c1. Using point group c1 for displaced molecule.
118
119 SCF::compute: energy accuracy = 1.0000000e-07
120
121 nuclear repulsion energy = 13.4351339093
122
123 integral intermediate storage = 25746 bytes
124 integral cache = 31971806 bytes
125 Using symmetric orthogonalization.
126 n(basis): 17
127 Maximum orthogonalization residual = 4.0192898766
128 Minimum orthogonalization residual = 0.0337165503
129 Beginning iterations. Basis is 3-21G.
130 14142 integrals
131 iter 1 energy = -39.9767355158 delta = 2.05397e-01
132 14163 integrals
133 iter 2 energy = -39.9767391932 delta = 1.86232e-06
134 14163 integrals
135 iter 3 energy = -39.9767391933 delta = 8.54118e-07
136 14163 integrals
137 iter 4 energy = -39.9767391934 delta = 2.56964e-07
138 14163 integrals
139 iter 5 energy = -39.9767391934 delta = 2.19283e-07
140 14163 integrals
141 iter 6 energy = -39.9767391934 delta = 1.28687e-07
142 14163 integrals
143 iter 7 energy = -39.9767391934 delta = 4.06740e-07
144
145 HOMO is 5 A = -0.542925
146 LUMO is 6 A = 0.294768
147
148 total scf energy = -39.9767391934
149
150 SCF::compute: gradient accuracy = 1.0000000e-05
151
152 Total Gradient:
153 1 H -0.0000016307 0.0029443437 -0.0041658321
154 2 H -0.0000016307 0.0029443437 0.0041658321
155 3 H 0.0041893010 -0.0029737366 -0.0000000000
156 4 H -0.0041536146 -0.0029461079 0.0000000000
157 5 C -0.0000324249 0.0000311570 0.0000000000
158
159 Beginning displacement 1:
160 Molecule: setting point group to c1
161 Displacement is A in c1. Using point group c1 for displaced molecule.
162
163 SCF::compute: energy accuracy = 1.0000000e-07
164
165 nuclear repulsion energy = 13.4484172484
166
167 integral intermediate storage = 25746 bytes
168 integral cache = 31971806 bytes
169 Using symmetric orthogonalization.
170 n(basis): 17
171 Maximum orthogonalization residual = 4.0229228942
172 Minimum orthogonalization residual = 0.0336012774
173 Beginning iterations. Basis is 3-21G.
174 14138 integrals
175 iter 1 energy = -39.9767595989 delta = 2.05487e-01
176 14163 integrals
177 iter 2 energy = -39.9767680632 delta = 4.23146e-04
178 14157 integrals
179 iter 3 energy = -39.9767685454 delta = 1.07629e-04
180 14163 integrals
181 iter 4 energy = -39.9767685980 delta = 2.48458e-05
182 14155 integrals
183 iter 5 energy = -39.9767686039 delta = 1.27934e-05
184 14136 integrals
185 iter 6 energy = -39.9767686042 delta = 3.25373e-06
186
187 HOMO is 5 A = -0.542554
188 LUMO is 6 A = 0.295056
189
190 total scf energy = -39.9767686042
191
192 SCF::compute: gradient accuracy = 1.0000000e-05
193
194 Total Gradient:
195 1 H 0.0001435662 0.0033269285 -0.0037693669
196 2 H -0.0002383760 0.0018991628 0.0018577648
197 3 H 0.0036494996 -0.0029085044 -0.0001414283
198 4 H -0.0040474964 -0.0031217940 0.0002423461
199 5 C 0.0004928067 0.0008042072 0.0018106843
200
201 Beginning displacement 2:
202 Molecule: setting point group to c1
203 Displacement is A in c1. Using point group c1 for displaced molecule.
204
205 SCF::compute: energy accuracy = 1.0000000e-07
206
207 nuclear repulsion energy = 13.4417383053
208
209 integral intermediate storage = 25746 bytes
210 integral cache = 31971806 bytes
211 Using symmetric orthogonalization.
212 n(basis): 17
213 Maximum orthogonalization residual = 4.0210822128
214 Minimum orthogonalization residual = 0.0336576306
215 Beginning iterations. Basis is 3-21G.
216 14134 integrals
217 iter 1 energy = -39.9766706844 delta = 2.05361e-01
218 14163 integrals
219 iter 2 energy = -39.9767208508 delta = 8.60663e-04
220 14157 integrals
221 iter 3 energy = -39.9767241999 delta = 2.59835e-04
222 14136 integrals
223 iter 4 energy = -39.9767245157 delta = 9.63252e-05
224 14163 integrals
225 iter 5 energy = -39.9767245282 delta = 1.68501e-05
226 14142 integrals
227 iter 6 energy = -39.9767245292 delta = 6.59661e-06
228 14163 integrals
229 iter 7 energy = -39.9767245292 delta = 2.03807e-07
230
231 HOMO is 5 A = -0.541465
232 LUMO is 6 A = 0.294896
233
234 total scf energy = -39.9767245292
235
236 SCF::compute: gradient accuracy = 1.0000000e-05
237
238 Total Gradient:
239 1 H 0.0000013085 0.0016343550 -0.0020687305
240 2 H 0.0000755031 0.0034992119 0.0050179157
241 3 H 0.0063860676 -0.0046823099 0.0001960033
242 4 H -0.0016764076 -0.0014020098 0.0001179345
243 5 C -0.0047864716 0.0009507528 -0.0032631230
244
245 Beginning displacement 3:
246 Molecule: setting point group to c1
247 Displacement is A in c1. Using point group c1 for displaced molecule.
248
249 SCF::compute: energy accuracy = 1.0000000e-07
250
251 nuclear repulsion energy = 13.4239794946
252
253 integral intermediate storage = 25746 bytes
254 integral cache = 31971806 bytes
255 Using symmetric orthogonalization.
256 n(basis): 17
257 Maximum orthogonalization residual = 4.0162535240
258 Minimum orthogonalization residual = 0.0338132844
259 Beginning iterations. Basis is 3-21G.
260 14126 integrals
261 iter 1 energy = -39.9766468185 delta = 2.05284e-01
262 14163 integrals
263 iter 2 energy = -39.9766891636 delta = 9.81993e-04
264 14143 integrals
265 iter 3 energy = -39.9766926847 delta = 2.88576e-04
266 14163 integrals
267 iter 4 energy = -39.9766930053 delta = 8.75199e-05
268 14145 integrals
269 iter 5 energy = -39.9766930413 delta = 3.21558e-05
270 14163 integrals
271 iter 6 energy = -39.9766930424 delta = 7.33859e-06
272 14163 integrals
273 iter 7 energy = -39.9766930424 delta = 2.61578e-07
274
275 HOMO is 5 A = -0.541603
276 LUMO is 6 A = 0.294519
277
278 total scf energy = -39.9766930424
279
280 SCF::compute: gradient accuracy = 1.0000000e-05
281
282 Total Gradient:
283 1 H -0.0001989959 0.0035400107 -0.0049606709
284 2 H -0.0001875269 0.0033976649 0.0037337945
285 3 H 0.0051261278 -0.0034519367 -0.0005106292
286 4 H -0.0048469388 -0.0029814401 -0.0005198130
287 5 C 0.0001073338 -0.0005042988 0.0022573185
288
289 Beginning displacement 4:
290 Molecule: setting point group to c1
291 Displacement is A in c1. Using point group c1 for displaced molecule.
292
293 SCF::compute: energy accuracy = 1.0000000e-07
294
295 nuclear repulsion energy = 13.4225176383
296
297 integral intermediate storage = 25746 bytes
298 integral cache = 31971806 bytes
299 Using symmetric orthogonalization.
300 n(basis): 17
301 Maximum orthogonalization residual = 4.0158374269
302 Minimum orthogonalization residual = 0.0338263467
303 Beginning iterations. Basis is 3-21G.
304 14126 integrals
305 iter 1 energy = -39.9766431664 delta = 2.05388e-01
306 14163 integrals
307 iter 2 energy = -39.9766688294 delta = 7.83198e-04
308 14151 integrals
309 iter 3 energy = -39.9766712449 delta = 2.40638e-04
310 14128 integrals
311 iter 4 energy = -39.9766714542 delta = 9.01359e-05
312 14163 integrals
313 iter 5 energy = -39.9766714610 delta = 1.19687e-05
314 14117 integrals
315 iter 6 energy = -39.9766714608 delta = 1.78038e-06
316 14163 integrals
317 iter 7 energy = -39.9766714612 delta = 2.02131e-07
318
319 HOMO is 5 A = -0.540790
320 LUMO is 6 A = 0.294481
321
322 total scf energy = -39.9766714612
323
324 SCF::compute: gradient accuracy = 1.0000000e-05
325
326 Total Gradient:
327 1 H -0.0002805478 0.0042225167 -0.0048498745
328 2 H -0.0002974489 0.0049450319 0.0066241055
329 3 H 0.0030616159 -0.0022129591 0.0003655840
330 4 H -0.0041000206 -0.0025434584 0.0003817285
331 5 C 0.0016164014 -0.0044111311 -0.0025215434
332
333 Beginning displacement 5:
334 Molecule: setting point group to c1
335 Displacement is A in c1. Using point group c1 for displaced molecule.
336
337 SCF::compute: energy accuracy = 1.0000000e-07
338
339 nuclear repulsion energy = 13.4307316612
340
341 integral intermediate storage = 25746 bytes
342 integral cache = 31971806 bytes
343 Using symmetric orthogonalization.
344 n(basis): 17
345 Maximum orthogonalization residual = 4.0180886142
346 Minimum orthogonalization residual = 0.0337552706
347 Beginning iterations. Basis is 3-21G.
348 14134 integrals
349 iter 1 energy = -39.9766808132 delta = 2.05453e-01
350 14163 integrals
351 iter 2 energy = -39.9767134147 delta = 8.17766e-04
352 14158 integrals
353 iter 3 energy = -39.9767159470 delta = 2.53012e-04
354 14135 integrals
355 iter 4 energy = -39.9767161704 delta = 8.60503e-05
356 14163 integrals
357 iter 5 energy = -39.9767161880 delta = 1.80910e-05
358 14131 integrals
359 iter 6 energy = -39.9767161887 delta = 4.98261e-06
360 14163 integrals
361 iter 7 energy = -39.9767161885 delta = 1.86742e-07
362
363 HOMO is 5 A = -0.541889
364 LUMO is 6 A = 0.294669
365
366 total scf energy = -39.9767161885
367
368 SCF::compute: gradient accuracy = 1.0000000e-05
369
370 Total Gradient:
371 1 H -0.0002766137 0.0038208379 -0.0052492280
372 2 H 0.0005168272 0.0029486343 0.0036802421
373 3 H 0.0041560178 -0.0034317294 0.0002289940
374 4 H -0.0036463067 -0.0032411050 -0.0005641760
375 5 C -0.0007499246 -0.0000966378 0.0019041679
376
377 Beginning displacement 6:
378 Molecule: setting point group to c1
379 Displacement is A in c1. Using point group c1 for displaced molecule.
380
381 SCF::compute: energy accuracy = 1.0000000e-07
382
383 nuclear repulsion energy = 13.4368610577
384
385 integral intermediate storage = 25746 bytes
386 integral cache = 31971806 bytes
387 Using symmetric orthogonalization.
388 n(basis): 17
389 Maximum orthogonalization residual = 4.0197489360
390 Minimum orthogonalization residual = 0.0337005383
391 Beginning iterations. Basis is 3-21G.
392 14134 integrals
393 iter 1 energy = -39.9766459063 delta = 2.05443e-01
394 14163 integrals
395 iter 2 energy = -39.9767026523 delta = 9.44650e-04
396 14149 integrals
397 iter 3 energy = -39.9767066014 delta = 2.92149e-04
398 14126 integrals
399 iter 4 energy = -39.9767069727 delta = 1.09097e-04
400 14163 integrals
401 iter 5 energy = -39.9767069869 delta = 1.74616e-05
402 14138 integrals
403 iter 6 energy = -39.9767069878 delta = 6.47715e-06
404 14163 integrals
405 iter 7 energy = -39.9767069879 delta = 2.21906e-07
406
407 HOMO is 5 A = -0.541109
408 LUMO is 6 A = 0.294790
409
410 total scf energy = -39.9767069879
411
412 SCF::compute: gradient accuracy = 1.0000000e-05
413
414 Total Gradient:
415 1 H -0.0003095408 0.0009934223 -0.0013889668
416 2 H -0.0002505311 0.0035803242 0.0051690282
417 3 H 0.0029166362 -0.0026680618 0.0000919146
418 4 H -0.0064632459 -0.0047824994 0.0000271217
419 5 C 0.0041066816 0.0028768147 -0.0038990976
420
421 Beginning displacement 7:
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 nuclear repulsion energy = 13.4480282659
428
429 integral intermediate storage = 25746 bytes
430 integral cache = 31971806 bytes
431 Using symmetric orthogonalization.
432 n(basis): 17
433 Maximum orthogonalization residual = 4.0228177217
434 Minimum orthogonalization residual = 0.0336038884
435 Beginning iterations. Basis is 3-21G.
436 14134 integrals
437 iter 1 energy = -39.9766908738 delta = 2.05479e-01
438 14163 integrals
439 iter 2 energy = -39.9767560948 delta = 1.01524e-03
440 14150 integrals
441 iter 3 energy = -39.9767605261 delta = 3.09407e-04
442 14123 integrals
443 iter 4 energy = -39.9767609343 delta = 1.07948e-04
444 14163 integrals
445 iter 5 energy = -39.9767609654 delta = 2.57476e-05
446 14137 integrals
447 iter 6 energy = -39.9767609671 delta = 7.69202e-06
448 14163 integrals
449 iter 7 energy = -39.9767609667 delta = 2.41945e-07
450
451 HOMO is 5 A = -0.542186
452 LUMO is 6 A = 0.295044
453
454 total scf energy = -39.9767609667
455
456 SCF::compute: gradient accuracy = 1.0000000e-05
457
458 Total Gradient:
459 1 H -0.0000284251 0.0033066850 -0.0050615014
460 2 H -0.0003675537 0.0033687727 0.0044744886
461 3 H 0.0020254222 -0.0017424649 -0.0005002040
462 4 H -0.0025575775 -0.0018428334 -0.0001644689
463 5 C 0.0009281340 -0.0030901593 0.0012516857
464
465 Beginning displacement 8:
466 Molecule: setting point group to c1
467 Displacement is A in c1. Using point group c1 for displaced molecule.
468
469 SCF::compute: energy accuracy = 1.0000000e-07
470
471 nuclear repulsion energy = 13.4266938511
472
473 integral intermediate storage = 25746 bytes
474 integral cache = 31971806 bytes
475 Using symmetric orthogonalization.
476 n(basis): 17
477 Maximum orthogonalization residual = 4.0169894210
478 Minimum orthogonalization residual = 0.0337898420
479 Beginning iterations. Basis is 3-21G.
480 14130 integrals
481 iter 1 energy = -39.9766744508 delta = 2.05261e-01
482 14163 integrals
483 iter 2 energy = -39.9766964367 delta = 8.08846e-04
484 14154 integrals
485 iter 3 energy = -39.9766982938 delta = 2.19474e-04
486 14163 integrals
487 iter 4 energy = -39.9766984710 delta = 5.52184e-05
488 14145 integrals
489 iter 5 energy = -39.9766984932 delta = 2.73636e-05
490 14115 integrals
491 iter 6 energy = -39.9766984935 delta = 5.88067e-06
492 14163 integrals
493 iter 7 energy = -39.9766984938 delta = 2.10085e-07
494
495 HOMO is 5 A = -0.542026
496 LUMO is 6 A = 0.294578
497
498 total scf energy = -39.9766984938
499
500 SCF::compute: gradient accuracy = 1.0000000e-05
501
502 Total Gradient:
503 1 H 0.0007710821 0.0029967494 -0.0038988651
504 2 H 0.0003289622 0.0043114324 0.0056528539
505 3 H 0.0048425959 -0.0031583766 -0.0002750562
506 4 H -0.0034654401 -0.0029595000 0.0001720271
507 5 C -0.0024772000 -0.0011903051 -0.0016509597
508
509 Beginning displacement 9:
510 Molecule: setting point group to c1
511 Displacement is A in c1. Using point group c1 for displaced molecule.
512
513 SCF::compute: energy accuracy = 1.0000000e-07
514
515 nuclear repulsion energy = 13.4525950985
516
517 integral intermediate storage = 25746 bytes
518 integral cache = 31971806 bytes
519 Using symmetric orthogonalization.
520 n(basis): 17
521 Maximum orthogonalization residual = 4.0240672795
522 Minimum orthogonalization residual = 0.0335654780
523 Beginning iterations. Basis is 3-21G.
524 14142 integrals
525 iter 1 energy = -39.9767512306 delta = 2.05572e-01
526 14163 integrals
527 iter 2 energy = -39.9767747020 delta = 7.64111e-04
528 14163 integrals
529 iter 3 energy = -39.9767759764 delta = 1.93206e-04
530 14163 integrals
531 iter 4 energy = -39.9767761289 delta = 4.22922e-05
532 14163 integrals
533 iter 5 energy = -39.9767761404 delta = 2.08566e-05
534 14124 integrals
535 iter 6 energy = -39.9767761407 delta = 4.53628e-06
536 14163 integrals
537 iter 7 energy = -39.9767761408 delta = 1.88368e-07
538
539 HOMO is 5 A = -0.542104
540 LUMO is 6 A = 0.295148
541
542 total scf energy = -39.9767761408
543
544 SCF::compute: gradient accuracy = 1.0000000e-05
545
546 Total Gradient:
547 1 H -0.0000864407 0.0025845556 -0.0031401385
548 2 H 0.0004039173 0.0035569479 0.0045576276
549 3 H 0.0027103312 -0.0012551285 0.0002660659
550 4 H -0.0031846112 -0.0018104241 -0.0002199277
551 5 C 0.0001568034 -0.0030759508 -0.0014636273
552
553 Beginning displacement 10:
554 Molecule: setting point group to c1
555 Displacement is A in c1. Using point group c1 for displaced molecule.
556
557 SCF::compute: energy accuracy = 1.0000000e-07
558
559 nuclear repulsion energy = 13.4218761481
560
561 integral intermediate storage = 25746 bytes
562 integral cache = 31971806 bytes
563 Using symmetric orthogonalization.
564 n(basis): 17
565 Maximum orthogonalization residual = 4.0156639705
566 Minimum orthogonalization residual = 0.0338316475
567 Beginning iterations. Basis is 3-21G.
568 14126 integrals
569 iter 1 energy = -39.9766726584 delta = 2.05199e-01
570 14163 integrals
571 iter 2 energy = -39.9766841083 delta = 8.39917e-04
572 14149 integrals
573 iter 3 energy = -39.9766854415 delta = 1.99005e-04
574 14163 integrals
575 iter 4 energy = -39.9766856114 delta = 4.24095e-05
576 14148 integrals
577 iter 5 energy = -39.9766856196 delta = 1.74545e-05
578 14163 integrals
579 iter 6 energy = -39.9766856197 delta = 4.10074e-06
580 14163 integrals
581 iter 7 energy = -39.9766856197 delta = 2.25276e-07
582
583 HOMO is 5 A = -0.541767
584 LUMO is 6 A = 0.294471
585
586 total scf energy = -39.9766856197
587
588 SCF::compute: gradient accuracy = 1.0000000e-05
589
590 Total Gradient:
591 1 H -0.0001473019 0.0025634160 -0.0045599175
592 2 H 0.0002381405 0.0039574359 0.0064359236
593 3 H 0.0047284324 -0.0030389689 0.0001408964
594 4 H -0.0042594552 -0.0027705616 -0.0002428295
595 5 C -0.0005598158 -0.0007113215 -0.0017740730
596
597 Beginning displacement 11:
598 Molecule: setting point group to c1
599 Displacement is A in c1. Using point group c1 for displaced molecule.
600
601 SCF::compute: energy accuracy = 1.0000000e-07
602
603 nuclear repulsion energy = 13.4287588509
604
605 integral intermediate storage = 25746 bytes
606 integral cache = 31971806 bytes
607 Using symmetric orthogonalization.
608 n(basis): 17
609 Maximum orthogonalization residual = 4.0175325849
610 Minimum orthogonalization residual = 0.0337703227
611 Beginning iterations. Basis is 3-21G.
612 14126 integrals
613 iter 1 energy = -39.9766382361 delta = 2.05445e-01
614 14163 integrals
615 iter 2 energy = -39.9766811317 delta = 8.63805e-04
616 14149 integrals
617 iter 3 energy = -39.9766844806 delta = 2.61145e-04
618 14130 integrals
619 iter 4 energy = -39.9766847922 delta = 9.38837e-05
620 14163 integrals
621 iter 5 energy = -39.9766848100 delta = 1.86382e-05
622 14142 integrals
623 iter 6 energy = -39.9766848112 delta = 6.77920e-06
624 14163 integrals
625 iter 7 energy = -39.9766848111 delta = 2.11063e-07
626
627 HOMO is 5 A = -0.541250
628 LUMO is 6 A = 0.294611
629
630 total scf energy = -39.9766848111
631
632 SCF::compute: gradient accuracy = 1.0000000e-05
633
634 Total Gradient:
635 1 H -0.0000082537 0.0042204198 -0.0062192227
636 2 H -0.0000770845 0.0023840113 0.0033079008
637 3 H 0.0019314515 -0.0012224465 -0.0001884489
638 4 H -0.0065770024 -0.0044432684 -0.0001234750
639 5 C 0.0047308891 -0.0009387162 0.0032232458
640
641 Beginning displacement 12:
642 Molecule: setting point group to c1
643 Displacement is A in c1. Using point group c1 for displaced molecule.
644
645 SCF::compute: energy accuracy = 1.0000000e-07
646
647 nuclear repulsion energy = 13.4461706392
648
649 integral intermediate storage = 25746 bytes
650 integral cache = 31971806 bytes
651 Using symmetric orthogonalization.
652 n(basis): 17
653 Maximum orthogonalization residual = 4.0223231505
654 Minimum orthogonalization residual = 0.0336206679
655 Beginning iterations. Basis is 3-21G.
656 14134 integrals
657 iter 1 energy = -39.9767093868 delta = 2.05517e-01
658 14163 integrals
659 iter 2 energy = -39.9767586160 delta = 9.84142e-04
660 14150 integrals
661 iter 3 energy = -39.9767621317 delta = 2.90356e-04
662 14163 integrals
663 iter 4 energy = -39.9767624499 delta = 8.54883e-05
664 14150 integrals
665 iter 5 energy = -39.9767624865 delta = 3.31526e-05
666 14163 integrals
667 iter 6 energy = -39.9767624877 delta = 7.09099e-06
668 14163 integrals
669 iter 7 energy = -39.9767624877 delta = 2.40906e-07
670
671 HOMO is 5 A = -0.542383
672 LUMO is 6 A = 0.295008
673
674 total scf energy = -39.9767624877
675
676 SCF::compute: gradient accuracy = 1.0000000e-05
677
678 Total Gradient:
679 1 H 0.0001929856 0.0023407498 -0.0033589080
680 2 H 0.0001852432 0.0024912080 0.0046042281
681 3 H 0.0032509826 -0.0024948360 0.0005089588
682 4 H -0.0034644435 -0.0029134418 0.0005187972
683 5 C -0.0001647678 0.0005763200 -0.0022730761
684
685 Beginning displacement 13:
686 Molecule: setting point group to c1
687 Displacement is A in c1. Using point group c1 for displaced molecule.
688
689 SCF::compute: energy accuracy = 1.0000000e-07
690
691 nuclear repulsion energy = 13.4477546280
692
693 integral intermediate storage = 25746 bytes
694 integral cache = 31971806 bytes
695 Using symmetric orthogonalization.
696 n(basis): 17
697 Maximum orthogonalization residual = 4.0227395935
698 Minimum orthogonalization residual = 0.0336072974
699 Beginning iterations. Basis is 3-21G.
700 14142 integrals
701 iter 1 energy = -39.9767068794 delta = 2.05415e-01
702 14163 integrals
703 iter 2 energy = -39.9767470596 delta = 7.88330e-04
704 14163 integrals
705 iter 3 energy = -39.9767494819 delta = 2.41312e-04
706 14139 integrals
707 iter 4 energy = -39.9767496987 delta = 8.99437e-05
708 14163 integrals
709 iter 5 energy = -39.9767496976 delta = 1.07995e-05
710 14136 integrals
711 iter 6 energy = -39.9767496978 delta = 2.69742e-06
712 14163 integrals
713 iter 7 energy = -39.9767496978 delta = 1.75285e-07
714
715 HOMO is 5 A = -0.541628
716 LUMO is 6 A = 0.295037
717
718 total scf energy = -39.9767496978
719
720 SCF::compute: gradient accuracy = 1.0000000e-05
721
722 Total Gradient:
723 1 H 0.0002730532 0.0016700695 -0.0034794972
724 2 H 0.0002841465 0.0008882559 0.0016191766
725 3 H 0.0052984363 -0.0037229941 -0.0003737127
726 4 H -0.0042139263 -0.0033551143 -0.0003857454
727 5 C -0.0016417097 0.0045197830 0.0026197786
728
729 Beginning displacement 14:
730 Molecule: setting point group to c1
731 Displacement is A in c1. Using point group c1 for displaced molecule.
732
733 SCF::compute: energy accuracy = 1.0000000e-07
734
735 nuclear repulsion energy = 13.4394779045
736
737 integral intermediate storage = 25746 bytes
738 integral cache = 31971806 bytes
739 Using symmetric orthogonalization.
740 n(basis): 17
741 Maximum orthogonalization residual = 4.0204806000
742 Minimum orthogonalization residual = 0.0336793349
743 Beginning iterations. Basis is 3-21G.
744 14134 integrals
745 iter 1 energy = -39.9767081115 delta = 2.05349e-01
746 14163 integrals
747 iter 2 energy = -39.9767409469 delta = 8.14584e-04
748 14155 integrals
749 iter 3 energy = -39.9767434859 delta = 2.51183e-04
750 14135 integrals
751 iter 4 energy = -39.9767437110 delta = 8.78111e-05
752 14163 integrals
753 iter 5 energy = -39.9767437159 delta = 1.70830e-05
754 14131 integrals
755 iter 6 energy = -39.9767437162 delta = 4.97393e-06
756 14163 integrals
757 iter 7 energy = -39.9767437164 delta = 1.89777e-07
758
759 HOMO is 5 A = -0.541935
760 LUMO is 6 A = 0.294862
761
762 total scf energy = -39.9767437164
763
764 SCF::compute: gradient accuracy = 1.0000000e-05
765
766 Total Gradient:
767 1 H 0.0002730415 0.0020562199 -0.0030682303
768 2 H -0.0005228710 0.0029384097 0.0046519275
769 3 H 0.0042207680 -0.0025157947 -0.0002299373
770 4 H -0.0046647197 -0.0026531871 0.0005662644
771 5 C 0.0006937813 0.0001743522 -0.0019200242
772
773 Beginning displacement 15:
774 Molecule: setting point group to c1
775 Displacement is A in c1. Using point group c1 for displaced molecule.
776
777 SCF::compute: energy accuracy = 1.0000000e-07
778
779 nuclear repulsion energy = 13.4335836510
780
781 integral intermediate storage = 25746 bytes
782 integral cache = 31971806 bytes
783 Using symmetric orthogonalization.
784 n(basis): 17
785 Maximum orthogonalization residual = 4.0188521943
786 Minimum orthogonalization residual = 0.0337289518
787 Beginning iterations. Basis is 3-21G.
788 14130 integrals
789 iter 1 energy = -39.9766389180 delta = 2.05365e-01
790 14163 integrals
791 iter 2 energy = -39.9766922070 delta = 9.40755e-04
792 14146 integrals
793 iter 3 energy = -39.9766961552 delta = 2.90708e-04
794 14124 integrals
795 iter 4 energy = -39.9766965283 delta = 1.10725e-04
796 14163 integrals
797 iter 5 energy = -39.9766965388 delta = 1.60807e-05
798 14135 integrals
799 iter 6 energy = -39.9766965397 delta = 6.19962e-06
800 14163 integrals
801 iter 7 energy = -39.9766965397 delta = 2.29745e-07
802
803 HOMO is 5 A = -0.541085
804 LUMO is 6 A = 0.294718
805
806 total scf energy = -39.9766965397
807
808 SCF::compute: gradient accuracy = 1.0000000e-05
809
810 Total Gradient:
811 1 H 0.0003195261 0.0048376553 -0.0068569365
812 2 H 0.0002444575 0.0023023602 0.0031597503
813 3 H 0.0054622882 -0.0032706311 -0.0000919024
814 4 H -0.0017665027 -0.0010589554 -0.0000220873
815 5 C -0.0042597690 -0.0028104290 0.0038111759
816
817 Beginning displacement 16:
818 Molecule: setting point group to c1
819 Displacement is A in c1. Using point group c1 for displaced molecule.
820
821 SCF::compute: energy accuracy = 1.0000000e-07
822
823 nuclear repulsion energy = 13.4223007123
824
825 integral intermediate storage = 25746 bytes
826 integral cache = 31971806 bytes
827 Using symmetric orthogonalization.
828 n(basis): 17
829 Maximum orthogonalization residual = 4.0157806901
830 Minimum orthogonalization residual = 0.0338272350
831 Beginning iterations. Basis is 3-21G.
832 14126 integrals
833 iter 1 energy = -39.9766171790 delta = 2.05327e-01
834 14163 integrals
835 iter 2 energy = -39.9766753822 delta = 1.01257e-03
836 14143 integrals
837 iter 3 energy = -39.9766797951 delta = 3.06834e-04
838 14119 integrals
839 iter 4 energy = -39.9766802140 delta = 1.09458e-04
840 14163 integrals
841 iter 5 energy = -39.9766802319 delta = 2.38293e-05
842 14133 integrals
843 iter 6 energy = -39.9766802329 delta = 7.74655e-06
844 14163 integrals
845 iter 7 energy = -39.9766802333 delta = 2.53688e-07
846
847 HOMO is 5 A = -0.541654
848 LUMO is 6 A = 0.294477
849
850 total scf energy = -39.9766802333
851
852 SCF::compute: gradient accuracy = 1.0000000e-05
853
854 Total Gradient:
855 1 H 0.0000243310 0.0025734704 -0.0032617569
856 2 H 0.0003623310 0.0025229867 0.0038583172
857 3 H 0.0063111756 -0.0041733581 0.0005097237
858 4 H -0.0057250910 -0.0040362555 0.0001682870
859 5 C -0.0009727467 0.0031131564 -0.0012745709
860
861 Beginning displacement 17:
862 Molecule: setting point group to c1
863 Displacement is A in c1. Using point group c1 for displaced molecule.
864
865 SCF::compute: energy accuracy = 1.0000000e-07
866
867 nuclear repulsion energy = 13.4435005320
868
869 integral intermediate storage = 25746 bytes
870 integral cache = 31971806 bytes
871 Using symmetric orthogonalization.
872 n(basis): 17
873 Maximum orthogonalization residual = 4.0215864615
874 Minimum orthogonalization residual = 0.0336439181
875 Beginning iterations. Basis is 3-21G.
876 14138 integrals
877 iter 1 energy = -39.9767199601 delta = 2.05540e-01
878 14163 integrals
879 iter 2 energy = -39.9767490871 delta = 8.14669e-04
880 14160 integrals
881 iter 3 energy = -39.9767509519 delta = 2.22402e-04
882 14163 integrals
883 iter 4 energy = -39.9767511318 delta = 5.41466e-05
884 14160 integrals
885 iter 5 energy = -39.9767511536 delta = 2.74736e-05
886 14127 integrals
887 iter 6 energy = -39.9767511542 delta = 5.69441e-06
888 14163 integrals
889 iter 7 energy = -39.9767511543 delta = 1.92437e-07
890
891 HOMO is 5 A = -0.541748
892 LUMO is 6 A = 0.294948
893
894 total scf energy = -39.9767511543
895
896 SCF::compute: gradient accuracy = 1.0000000e-05
897
898 Total Gradient:
899 1 H -0.0007750349 0.0028967409 -0.0044408582
900 2 H -0.0003244313 0.0015616957 0.0026508107
901 3 H 0.0035348646 -0.0027841249 0.0002730043
902 4 H -0.0048390423 -0.0029259529 -0.0001725133
903 5 C 0.0024036440 0.0012516411 0.0016895565
904
905 Beginning displacement 18:
906 Molecule: setting point group to c1
907 Displacement is A in c1. Using point group c1 for displaced molecule.
908
909 SCF::compute: energy accuracy = 1.0000000e-07
910
911 nuclear repulsion energy = 13.4176621666
912
913 integral intermediate storage = 25746 bytes
914 integral cache = 31971806 bytes
915 Using symmetric orthogonalization.
916 n(basis): 17
917 Maximum orthogonalization residual = 4.0145132184
918 Minimum orthogonalization residual = 0.0338687057
919 Beginning iterations. Basis is 3-21G.
920 14126 integrals
921 iter 1 energy = -39.9766557191 delta = 2.05229e-01
922 14163 integrals
923 iter 2 energy = -39.9766648799 delta = 7.55305e-04
924 14147 integrals
925 iter 3 energy = -39.9766661444 delta = 1.88735e-04
926 14163 integrals
927 iter 4 energy = -39.9766662892 delta = 4.27483e-05
928 14149 integrals
929 iter 5 energy = -39.9766663010 delta = 2.06973e-05
930 14127 integrals
931 iter 6 energy = -39.9766663016 delta = 4.73524e-06
932 14163 integrals
933 iter 7 energy = -39.9766663013 delta = 2.24992e-07
934
935 HOMO is 5 A = -0.541324
936 LUMO is 6 A = 0.294378
937
938 total scf energy = -39.9766663013
939
940 SCF::compute: gradient accuracy = 1.0000000e-05
941
942 Total Gradient:
943 1 H 0.0000829115 0.0032991756 -0.0051907857
944 2 H -0.0004030588 0.0023304283 0.0037675946
945 3 H 0.0056332369 -0.0046784418 -0.0002698212
946 4 H -0.0051053142 -0.0040739169 0.0002205318
947 5 C -0.0002077753 0.0031227548 0.0014724804
948 The external rank is 6
949
950 Frequencies (cm-1; negative is imaginary):
951 A
952 1 3211.40
953 2 3211.30
954 3 3210.89
955 4 3123.74
956 5 1742.44
957 6 1742.41
958 7 1531.09
959 8 1531.03
960 9 1530.97
961
962 THERMODYNAMIC ANALYSIS:
963
964 Contributions to the nonelectronic enthalpy at 298.15 K:
965 kJ/mol kcal/mol
966 E0vib = 124.6226 29.7855
967 Evib(T) = 0.0433 0.0104
968 Erot(T) = 3.7185 0.8887
969 Etrans(T) = 3.7185 0.8887
970 PV(T) = 2.4790 0.5925
971 Total nonelectronic enthalpy:
972 H_nonel(T) = 134.5818 32.1658
973
974 Contributions to the entropy at 298.15 K and 1.0 atm:
975 J/(mol*K) cal/(mol*K)
976 S_trans(T,P) = 143.3501 34.2615
977 S_rot(T) = 63.0024 15.0579
978 S_vib(T) = 0.1645 0.0393
979 S_el = 0.0000 0.0000
980 Total entropy:
981 S_total(T,P) = 206.5169 49.3587
982
983 Various data used for thermodynamic analysis:
984
985 Nonlinear molecule
986 Principal moments of inertia (amu*angstrom^2): 3.19308, 3.19317, 3.19329
987 Point group: c1
988 Order of point group: 1
989 Rotational symmetry number: 1
990 Rotational temperatures (K): 7.5959, 7.5956, 7.5954
991 Electronic degeneracy: 1
992
993 Function Parameters:
994 value_accuracy = 3.758880e-08 (1.000000e-07)
995 gradient_accuracy = 3.758880e-06 (1.000000e-06)
996 hessian_accuracy = 0.000000e+00 (1.000000e-04)
997
998 Molecule:
999 Molecular formula: CH4
1000 molecule<Molecule>: (
1001 symmetry = c1
1002 unit = "angstrom"
1003 { n atoms geometry }={
1004 1 H [ 6.7799205740 6.8880626260 5.8900000000]
1005 2 H [ 6.7799205740 6.8880626260 7.6700000000]
1006 3 H [ 7.6699205740 5.6293626260 6.7800000000]
1007 4 H [ 5.8899659600 5.6294131320 6.7800000000]
1008 5 C [ 6.7799205740 6.2587626260 6.7800000000]
1009 }
1010 )
1011 Atomic Masses:
1012 1.00783 1.00783 1.00783 1.00783 12.00000
1013
1014 Electronic basis:
1015 GaussianBasisSet:
1016 nbasis = 17
1017 nshell = 11
1018 nprim = 18
1019 name = "3-21G"
1020 SCF Parameters:
1021 maxiter = 200
1022 density_reset_frequency = 10
1023 level_shift = 0.000000
1024
1025 CLSCF Parameters:
1026 charge = 0.0000000000
1027 ndocc = 5
1028 docc = [ 5 ]
1029
1030 CPU Wall
1031mpqc: 6.99 7.06
1032 calc: 0.38 0.38
1033 compute gradient: 0.14 0.14
1034 nuc rep: -0.00 0.00
1035 one electron gradient: 0.02 0.02
1036 overlap gradient: 0.00 0.00
1037 two electron gradient: 0.12 0.12
1038 contribution: 0.10 0.10
1039 start thread: 0.10 0.10
1040 stop thread: 0.00 0.00
1041 setup: 0.02 0.01
1042 vector: 0.24 0.24
1043 density: 0.00 0.00
1044 evals: 0.01 0.01
1045 extrap: 0.01 0.01
1046 fock: 0.16 0.17
1047 accum: 0.00 0.00
1048 ao_gmat: 0.16 0.16
1049 start thread: 0.16 0.16
1050 stop thread: 0.00 0.00
1051 init pmax: -0.00 0.00
1052 local data: 0.00 0.00
1053 setup: -0.00 0.00
1054 sum: 0.00 0.00
1055 symm: 0.00 0.00
1056 hessian: 6.51 6.57
1057 compute gradient: 2.66 2.69
1058 nuc rep: 0.00 0.00
1059 one electron gradient: 0.35 0.35
1060 overlap gradient: 0.09 0.09
1061 two electron gradient: 2.22 2.26
1062 contribution: 1.97 2.00
1063 start thread: 1.96 1.99
1064 stop thread: 0.00 0.00
1065 setup: 0.25 0.26
1066 vector: 3.80 3.82
1067 density: 0.04 0.05
1068 evals: 0.14 0.12
1069 extrap: 0.13 0.14
1070 fock: 2.77 2.76
1071 accum: -0.00 0.00
1072 ao_gmat: 2.60 2.63
1073 start thread: 2.58 2.62
1074 stop thread: -0.00 0.00
1075 init pmax: 0.01 0.01
1076 local data: 0.04 0.04
1077 setup: 0.02 0.01
1078 sum: -0.00 0.00
1079 symm: 0.07 0.06
1080 input: 0.10 0.10
1081
1082 End Time: Sat Apr 21 15:47:12 2012
1083
Note: See TracBrowser for help on using the repository browser.