source: tests/JobMarket/pre/BondFragment03.out@ 7dfd07

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing 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_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 7dfd07 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: 37.9 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 15:46:44 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 = BondFragment03
29 restart_file = BondFragment03.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 = 13.4353379505
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 = 4.01935
51 Minimum orthogonalization residual = 0.0337148
52 Beginning iterations. Basis is 3-21G.
53 14142 integrals
54 iter 1 energy = -39.7763906371 delta = 1.97161e-01
55 14163 integrals
56 iter 2 energy = -39.9543190655 delta = 6.50954e-02
57 14118 integrals
58 iter 3 energy = -39.9740428226 delta = 2.35287e-02
59 14163 integrals
60 iter 4 energy = -39.9766949974 delta = 4.61447e-03
61 14142 integrals
62 iter 5 energy = -39.9767385602 delta = 1.46117e-03
63 14163 integrals
64 iter 6 energy = -39.9767398287 delta = 2.30994e-04
65 14163 integrals
66 iter 7 energy = -39.9767398340 delta = 1.67153e-05
67 14112 integrals
68 iter 8 energy = -39.9767398348 delta = 1.76494e-06
69 14163 integrals
70 iter 9 energy = -39.9767398341 delta = 9.76570e-08
71
72 HOMO is 5 A = -0.542942
73 LUMO is 6 A = 0.294773
74
75 total scf energy = -39.9767398341
76
77 SCF::compute: gradient accuracy = 1.0000000e-06
78
79 Total Gradient:
80 1 H 0.0041557278 0.0029428245 -0.0000000000
81 2 H 0.0000012184 -0.0029423768 -0.0041660062
82 3 H 0.0000012184 -0.0029423768 0.0041660062
83 4 H -0.0041554986 0.0029446209 0.0000000000
84 5 C -0.0000026661 -0.0000026919 0.0000000000
85
86 Value of the MolecularEnergy: -39.9767398341
87
88
89 Gradient of the MolecularEnergy:
90 1 0.0041557278
91 2 0.0029428245
92 3 -0.0000000000
93 4 0.0000012184
94 5 -0.0029423768
95 6 -0.0041660062
96 7 0.0000012184
97 8 -0.0029423768
98 9 0.0041660062
99 10 -0.0041554986
100 11 0.0029446209
101 12 0.0000000000
102 13 -0.0000026661
103 14 -0.0000026919
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 = 13.4353379505
122
123 integral intermediate storage = 25746 bytes
124 integral cache = 31971806 bytes
125 Using symmetric orthogonalization.
126 n(basis): 17
127 Maximum orthogonalization residual = 4.0193456827
128 Minimum orthogonalization residual = 0.0337147792
129 Beginning iterations. Basis is 3-21G.
130 14142 integrals
131 iter 1 energy = -39.9767361553 delta = 2.05397e-01
132 14163 integrals
133 iter 2 energy = -39.9767398338 delta = 1.86299e-06
134 14163 integrals
135 iter 3 energy = -39.9767398340 delta = 8.54426e-07
136 14163 integrals
137 iter 4 energy = -39.9767398340 delta = 2.57059e-07
138 14163 integrals
139 iter 5 energy = -39.9767398340 delta = 2.19361e-07
140 14163 integrals
141 iter 6 energy = -39.9767398340 delta = 1.28730e-07
142 14163 integrals
143 iter 7 energy = -39.9767398341 delta = 4.06888e-07
144
145 HOMO is 5 A = -0.542942
146 LUMO is 6 A = 0.294773
147
148 total scf energy = -39.9767398341
149
150 SCF::compute: gradient accuracy = 1.0000000e-05
151
152 Total Gradient:
153 1 H 0.0041557283 0.0029428249 -0.0000000000
154 2 H 0.0000012184 -0.0029423771 -0.0041660067
155 3 H 0.0000012184 -0.0029423771 0.0041660067
156 4 H -0.0041554991 0.0029446213 -0.0000000000
157 5 C -0.0000026661 -0.0000026919 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 = 13.4304084081
166
167 integral intermediate storage = 25746 bytes
168 integral cache = 31971806 bytes
169 Using symmetric orthogonalization.
170 n(basis): 17
171 Maximum orthogonalization residual = 4.0179976419
172 Minimum orthogonalization residual = 0.0337572816
173 Beginning iterations. Basis is 3-21G.
174 14134 integrals
175 iter 1 energy = -39.9766858484 delta = 2.05366e-01
176 14163 integrals
177 iter 2 energy = -39.9767013162 delta = 5.53742e-04
178 14149 integrals
179 iter 3 energy = -39.9767025508 delta = 1.68326e-04
180 14130 integrals
181 iter 4 energy = -39.9767026621 delta = 6.03999e-05
182 14163 integrals
183 iter 5 energy = -39.9767026672 delta = 1.08792e-05
184 14140 integrals
185 iter 6 energy = -39.9767026675 delta = 3.71817e-06
186 14163 integrals
187 iter 7 energy = -39.9767026675 delta = 1.36820e-07
188
189 HOMO is 5 A = -0.541216
190 LUMO is 6 A = 0.294656
191
192 total scf energy = -39.9767026675
193
194 SCF::compute: gradient accuracy = 1.0000000e-05
195
196 Total Gradient:
197 1 H 0.0031965921 0.0022916379 -0.0001081487
198 2 H -0.0002682828 -0.0037255000 -0.0044893888
199 3 H -0.0000321310 -0.0050873842 0.0059496034
200 4 H -0.0032869261 0.0021459916 -0.0003434536
201 5 C 0.0003907477 0.0043752547 -0.0010086123
202
203 Beginning displacement 2:
204 Molecule: setting point group to c1
205 Displacement is A in c1. Using point group c1 for displaced molecule.
206
207 SCF::compute: energy accuracy = 1.0000000e-07
208
209 nuclear repulsion energy = 13.4456168252
210
211 integral intermediate storage = 25746 bytes
212 integral cache = 31971806 bytes
213 Using symmetric orthogonalization.
214 n(basis): 17
215 Maximum orthogonalization residual = 4.0221644614
216 Minimum orthogonalization residual = 0.0336248544
217 Beginning iterations. Basis is 3-21G.
218 14138 integrals
219 iter 1 energy = -39.9767212188 delta = 2.05502e-01
220 14163 integrals
221 iter 2 energy = -39.9767572668 delta = 8.27004e-04
222 14158 integrals
223 iter 3 energy = -39.9767596276 delta = 2.41465e-04
224 14163 integrals
225 iter 4 energy = -39.9767598361 delta = 6.88735e-05
226 14154 integrals
227 iter 5 energy = -39.9767598605 delta = 2.71939e-05
228 14163 integrals
229 iter 6 energy = -39.9767598613 delta = 5.90890e-06
230 14163 integrals
231 iter 7 energy = -39.9767598613 delta = 1.97280e-07
232
233 HOMO is 5 A = -0.542442
234 LUMO is 6 A = 0.294993
235
236 total scf energy = -39.9767598613
237
238 SCF::compute: gradient accuracy = 1.0000000e-05
239
240 Total Gradient:
241 1 H 0.0045298333 0.0038568814 0.0001791323
242 2 H -0.0004496695 -0.0026146622 -0.0041407619
243 3 H -0.0000332661 -0.0022277915 0.0035331300
244 4 H -0.0023305481 0.0019545902 -0.0002362586
245 5 C -0.0017163496 -0.0009690179 0.0006647582
246
247 Beginning displacement 3:
248 Molecule: setting point group to c1
249 Displacement is A in c1. Using point group c1 for displaced molecule.
250
251 SCF::compute: energy accuracy = 1.0000000e-07
252
253 nuclear repulsion energy = 13.4359147320
254
255 integral intermediate storage = 25746 bytes
256 integral cache = 31971806 bytes
257 Using symmetric orthogonalization.
258 n(basis): 17
259 Maximum orthogonalization residual = 4.0195038021
260 Minimum orthogonalization residual = 0.0337098676
261 Beginning iterations. Basis is 3-21G.
262 14134 integrals
263 iter 1 energy = -39.9766903415 delta = 2.05339e-01
264 14163 integrals
265 iter 2 energy = -39.9767086101 delta = 6.87972e-04
266 14158 integrals
267 iter 3 energy = -39.9767101157 delta = 2.04250e-04
268 14163 integrals
269 iter 4 energy = -39.9767102332 delta = 5.95895e-05
270 14138 integrals
271 iter 5 energy = -39.9767102444 delta = 1.74666e-05
272 14163 integrals
273 iter 6 energy = -39.9767102440 delta = 4.16846e-06
274 14163 integrals
275 iter 7 energy = -39.9767102440 delta = 1.65290e-07
276
277 HOMO is 5 A = -0.541214
278 LUMO is 6 A = 0.294776
279
280 total scf energy = -39.9767102440
281
282 SCF::compute: gradient accuracy = 1.0000000e-05
283
284 Total Gradient:
285 1 H 0.0057212129 0.0035843840 0.0000319826
286 2 H 0.0006536519 -0.0030382933 -0.0043568955
287 3 H 0.0006999014 -0.0035676265 0.0051263233
288 4 H -0.0013156264 0.0014187961 -0.0000112501
289 5 C -0.0057591398 0.0016027396 -0.0007901603
290
291 Beginning displacement 4:
292 Molecule: setting point group to c1
293 Displacement is A in c1. Using point group c1 for displaced molecule.
294
295 SCF::compute: energy accuracy = 1.0000000e-07
296
297 nuclear repulsion energy = 13.4505172177
298
299 integral intermediate storage = 25746 bytes
300 integral cache = 31971806 bytes
301 Using symmetric orthogonalization.
302 n(basis): 17
303 Maximum orthogonalization residual = 4.0234935959
304 Minimum orthogonalization residual = 0.0335820829
305 Beginning iterations. Basis is 3-21G.
306 14138 integrals
307 iter 1 energy = -39.9766900352 delta = 2.05504e-01
308 14163 integrals
309 iter 2 energy = -39.9767619060 delta = 1.08409e-03
310 14152 integrals
311 iter 3 energy = -39.9767666838 delta = 3.29948e-04
312 14163 integrals
313 iter 4 energy = -39.9767671451 delta = 1.08326e-04
314 14147 integrals
315 iter 5 energy = -39.9767671831 delta = 3.14581e-05
316 14163 integrals
317 iter 6 energy = -39.9767671845 delta = 8.10156e-06
318 14163 integrals
319 iter 7 energy = -39.9767671845 delta = 2.55846e-07
320
321 HOMO is 5 A = -0.542613
322 LUMO is 6 A = 0.295097
323
324 total scf energy = -39.9767671845
325
326 SCF::compute: gradient accuracy = 1.0000000e-05
327
328 Total Gradient:
329 1 H 0.0009571560 0.0010813492 -0.0000701574
330 2 H 0.0001233021 -0.0029205726 -0.0040740695
331 3 H -0.0000426861 -0.0029059365 0.0040776884
332 4 H -0.0042317676 0.0034606102 0.0000953298
333 5 C 0.0031939956 0.0012845497 -0.0000287913
334
335 Beginning displacement 5:
336 Molecule: setting point group to c1
337 Displacement is A in c1. Using point group c1 for displaced molecule.
338
339 SCF::compute: energy accuracy = 1.0000000e-07
340
341 nuclear repulsion energy = 13.4357756117
342
343 integral intermediate storage = 25746 bytes
344 integral cache = 31971806 bytes
345 Using symmetric orthogonalization.
346 n(basis): 17
347 Maximum orthogonalization residual = 4.0194675446
348 Minimum orthogonalization residual = 0.0337098843
349 Beginning iterations. Basis is 3-21G.
350 14134 integrals
351 iter 1 energy = -39.9766913389 delta = 2.05306e-01
352 14163 integrals
353 iter 2 energy = -39.9767216729 delta = 7.32037e-04
354 14154 integrals
355 iter 3 energy = -39.9767236285 delta = 2.00521e-04
356 14163 integrals
357 iter 4 energy = -39.9767238037 delta = 5.75005e-05
358 14144 integrals
359 iter 5 energy = -39.9767238267 delta = 2.34971e-05
360 14117 integrals
361 iter 6 energy = -39.9767238271 delta = 6.57696e-06
362 14163 integrals
363 iter 7 energy = -39.9767238276 delta = 1.64460e-07
364
365 HOMO is 5 A = -0.541816
366 LUMO is 6 A = 0.294773
367
368 total scf energy = -39.9767238276
369
370 SCF::compute: gradient accuracy = 1.0000000e-05
371
372 Total Gradient:
373 1 H 0.0041394625 0.0029047800 0.0002241510
374 2 H 0.0000622087 -0.0049085333 -0.0058527018
375 3 H 0.0000175049 -0.0024408028 0.0028690523
376 4 H -0.0031104525 0.0022338574 0.0002664633
377 5 C -0.0011087235 0.0022106987 0.0024930351
378
379 Beginning displacement 6:
380 Molecule: setting point group to c1
381 Displacement is A in c1. Using point group c1 for displaced molecule.
382
383 SCF::compute: energy accuracy = 1.0000000e-07
384
385 nuclear repulsion energy = 13.4566531228
386
387 integral intermediate storage = 25746 bytes
388 integral cache = 31971806 bytes
389 Using symmetric orthogonalization.
390 n(basis): 17
391 Maximum orthogonalization residual = 4.0251735069
392 Minimum orthogonalization residual = 0.0335306729
393 Beginning iterations. Basis is 3-21G.
394 14142 integrals
395 iter 1 energy = -39.9767665015 delta = 2.05539e-01
396 14163 integrals
397 iter 2 energy = -39.9767876112 delta = 6.31652e-04
398 14158 integrals
399 iter 3 energy = -39.9767886009 delta = 1.55030e-04
400 14163 integrals
401 iter 4 energy = -39.9767887139 delta = 3.50271e-05
402 14162 integrals
403 iter 5 energy = -39.9767887252 delta = 1.73481e-05
404 14122 integrals
405 iter 6 energy = -39.9767887259 delta = 4.58809e-06
406 14163 integrals
407 iter 7 energy = -39.9767887258 delta = 1.33981e-07
408
409 HOMO is 5 A = -0.542652
410 LUMO is 6 A = 0.295238
411
412 total scf energy = -39.9767887258
413
414 SCF::compute: gradient accuracy = 1.0000000e-05
415
416 Total Gradient:
417 1 H 0.0028953338 0.0013379688 -0.0000110040
418 2 H -0.0000687924 -0.0027859341 -0.0039651154
419 3 H -0.0000544538 -0.0027060015 0.0038156975
420 4 H -0.0026828794 0.0011023987 -0.0000251718
421 5 C -0.0000892081 0.0030515681 0.0001855937
422
423 Beginning displacement 7:
424 Molecule: setting point group to c1
425 Displacement is A in c1. Using point group c1 for displaced molecule.
426
427 SCF::compute: energy accuracy = 1.0000000e-07
428
429 nuclear repulsion energy = 13.4220807798
430
431 integral intermediate storage = 25746 bytes
432 integral cache = 31971806 bytes
433 Using symmetric orthogonalization.
434 n(basis): 17
435 Maximum orthogonalization residual = 4.0157147478
436 Minimum orthogonalization residual = 0.0338293686
437 Beginning iterations. Basis is 3-21G.
438 14126 integrals
439 iter 1 energy = -39.9766583831 delta = 2.05175e-01
440 14163 integrals
441 iter 2 energy = -39.9766751552 delta = 9.16190e-04
442 14129 integrals
443 iter 3 energy = -39.9766767614 delta = 2.13228e-04
444 14163 integrals
445 iter 4 energy = -39.9766769755 delta = 4.52146e-05
446 14145 integrals
447 iter 5 energy = -39.9766769860 delta = 1.80546e-05
448 14118 integrals
449 iter 6 energy = -39.9766769866 delta = 4.53944e-06
450 14163 integrals
451 iter 7 energy = -39.9766769863 delta = 2.22714e-07
452
453 HOMO is 5 A = -0.541423
454 LUMO is 6 A = 0.294471
455
456 total scf energy = -39.9766769863
457
458 SCF::compute: gradient accuracy = 1.0000000e-05
459
460 Total Gradient:
461 1 H 0.0036042076 0.0024586086 -0.0003956053
462 2 H 0.0000781452 -0.0045818062 -0.0071188925
463 3 H -0.0003611928 -0.0033107633 0.0049582154
464 4 H -0.0038811112 0.0024556873 0.0000416332
465 5 C 0.0005599512 0.0029782736 0.0025146492
466
467 Beginning displacement 8:
468 Molecule: setting point group to c1
469 Displacement is A in c1. Using point group c1 for displaced molecule.
470
471 SCF::compute: energy accuracy = 1.0000000e-07
472
473 nuclear repulsion energy = 13.4270699127
474
475 integral intermediate storage = 25746 bytes
476 integral cache = 31971806 bytes
477 Using symmetric orthogonalization.
478 n(basis): 17
479 Maximum orthogonalization residual = 4.0170850112
480 Minimum orthogonalization residual = 0.0337867330
481 Beginning iterations. Basis is 3-21G.
482 14126 integrals
483 iter 1 energy = -39.9766982153 delta = 2.05428e-01
484 14163 integrals
485 iter 2 energy = -39.9767017253 delta = 4.77765e-04
486 14143 integrals
487 iter 3 energy = -39.9767026214 delta = 1.42645e-04
488 14163 integrals
489 iter 4 energy = -39.9767027008 delta = 4.67271e-05
490 14140 integrals
491 iter 5 energy = -39.9767027056 delta = 1.13928e-05
492 14163 integrals
493 iter 6 energy = -39.9767027066 delta = 3.60802e-06
494 14163 integrals
495 iter 7 energy = -39.9767027066 delta = 1.57233e-07
496
497 HOMO is 5 A = -0.542123
498 LUMO is 6 A = 0.294586
499
500 total scf energy = -39.9767027066
501
502 SCF::compute: gradient accuracy = 1.0000000e-05
503
504 Total Gradient:
505 1 H 0.0032562460 0.0020839222 0.0006467920
506 2 H -0.0004328463 -0.0035170562 -0.0050310002
507 3 H 0.0004677532 -0.0033203970 0.0051568153
508 4 H -0.0050929562 0.0034057943 -0.0002483765
509 5 C 0.0018018034 0.0013477366 -0.0005242307
510
511 Beginning displacement 9:
512 Molecule: setting point group to c1
513 Displacement is A in c1. Using point group c1 for displaced molecule.
514
515 SCF::compute: energy accuracy = 1.0000000e-07
516
517 nuclear repulsion energy = 13.4376311273
518
519 integral intermediate storage = 25746 bytes
520 integral cache = 31971806 bytes
521 Using symmetric orthogonalization.
522 n(basis): 17
523 Maximum orthogonalization residual = 4.0199712825
524 Minimum orthogonalization residual = 0.0336950368
525 Beginning iterations. Basis is 3-21G.
526 14138 integrals
527 iter 1 energy = -39.9766675908 delta = 2.05471e-01
528 14163 integrals
529 iter 2 energy = -39.9767117539 delta = 8.88949e-04
530 14151 integrals
531 iter 3 energy = -39.9767147687 delta = 2.70614e-04
532 14122 integrals
533 iter 4 energy = -39.9767150352 delta = 8.96246e-05
534 14163 integrals
535 iter 5 energy = -39.9767150582 delta = 2.25280e-05
536 14135 integrals
537 iter 6 energy = -39.9767150592 delta = 5.88382e-06
538 14163 integrals
539 iter 7 energy = -39.9767150590 delta = 2.04765e-07
540
541 HOMO is 5 A = -0.541228
542 LUMO is 6 A = 0.294813
543
544 total scf energy = -39.9767150590
545
546 SCF::compute: gradient accuracy = 1.0000000e-05
547
548 Total Gradient:
549 1 H 0.0043515422 0.0030102441 -0.0004864173
550 2 H -0.0000017829 -0.0037914744 -0.0059749097
551 3 H 0.0002806399 -0.0013531301 0.0012727322
552 4 H -0.0045247425 0.0033330226 -0.0007744084
553 5 C -0.0001056566 -0.0011986621 0.0059630033
554
555 Beginning displacement 10:
556 Molecule: setting point group to c1
557 Displacement is A in c1. Using point group c1 for displaced molecule.
558
559 SCF::compute: energy accuracy = 1.0000000e-07
560
561 nuclear repulsion energy = 13.4402751084
562
563 integral intermediate storage = 25746 bytes
564 integral cache = 31971806 bytes
565 Using symmetric orthogonalization.
566 n(basis): 17
567 Maximum orthogonalization residual = 4.0206965122
568 Minimum orthogonalization residual = 0.0336716473
569 Beginning iterations. Basis is 3-21G.
570 14134 integrals
571 iter 1 energy = -39.9767075194 delta = 2.05419e-01
572 14163 integrals
573 iter 2 energy = -39.9767312954 delta = 7.29353e-04
574 14156 integrals
575 iter 3 energy = -39.9767332394 delta = 2.27351e-04
576 14135 integrals
577 iter 4 energy = -39.9767333998 delta = 8.17725e-05
578 14163 integrals
579 iter 5 energy = -39.9767334029 delta = 8.44666e-06
580 14136 integrals
581 iter 6 energy = -39.9767334032 delta = 3.47187e-06
582 14163 integrals
583 iter 7 energy = -39.9767334032 delta = 1.55803e-07
584
585 HOMO is 5 A = -0.541842
586 LUMO is 6 A = 0.294873
587
588 total scf energy = -39.9767334032
589
590 SCF::compute: gradient accuracy = 1.0000000e-05
591
592 Total Gradient:
593 1 H 0.0051006708 0.0035855268 0.0001104796
594 2 H 0.0002680254 -0.0021595397 -0.0038409999
595 3 H 0.0000322702 -0.0007742928 0.0023247422
596 4 H -0.0050135630 0.0037392660 0.0003470469
597 5 C -0.0003874034 -0.0043909603 0.0010587312
598
599 Beginning displacement 11:
600 Molecule: setting point group to c1
601 Displacement is A in c1. Using point group c1 for displaced molecule.
602
603 SCF::compute: energy accuracy = 1.0000000e-07
604
605 nuclear repulsion energy = 13.4250528139
606
607 integral intermediate storage = 25746 bytes
608 integral cache = 31971806 bytes
609 Using symmetric orthogonalization.
610 n(basis): 17
611 Maximum orthogonalization residual = 4.0165400415
612 Minimum orthogonalization residual = 0.0338033434
613 Beginning iterations. Basis is 3-21G.
614 14130 integrals
615 iter 1 energy = -39.9766641305 delta = 2.05300e-01
616 14163 integrals
617 iter 2 energy = -39.9766931626 delta = 8.23010e-04
618 14154 integrals
619 iter 3 energy = -39.9766955040 delta = 2.38595e-04
620 14163 integrals
621 iter 4 energy = -39.9766957113 delta = 7.03209e-05
622 14145 integrals
623 iter 5 energy = -39.9766957350 delta = 2.63698e-05
624 14163 integrals
625 iter 6 energy = -39.9766957358 delta = 5.96764e-06
626 14163 integrals
627 iter 7 energy = -39.9766957358 delta = 2.12503e-07
628
629 HOMO is 5 A = -0.542066
630 LUMO is 6 A = 0.294540
631
632 total scf energy = -39.9766957358
633
634 SCF::compute: gradient accuracy = 1.0000000e-05
635
636 Total Gradient:
637 1 H 0.0037748177 0.0020290054 -0.0001792206
638 2 H 0.0004530417 -0.0032702234 -0.0041923012
639 3 H 0.0000368279 -0.0036544790 0.0047911882
640 4 H -0.0059589338 0.0039143524 0.0002379441
641 5 C 0.0016942464 0.0009813445 -0.0006576106
642
643 Beginning displacement 12:
644 Molecule: setting point group to c1
645 Displacement is A in c1. Using point group c1 for displaced molecule.
646
647 SCF::compute: energy accuracy = 1.0000000e-07
648
649 nuclear repulsion energy = 13.4347252597
650
651 integral intermediate storage = 25746 bytes
652 integral cache = 31971806 bytes
653 Using symmetric orthogonalization.
654 n(basis): 17
655 Maximum orthogonalization residual = 4.0191784951
656 Minimum orthogonalization residual = 0.0337202261
657 Beginning iterations. Basis is 3-21G.
658 14134 integrals
659 iter 1 energy = -39.9766871790 delta = 2.05463e-01
660 14163 integrals
661 iter 2 energy = -39.9767053174 delta = 6.90494e-04
662 14158 integrals
663 iter 3 energy = -39.9767068350 delta = 2.07794e-04
664 14163 integrals
665 iter 4 energy = -39.9767069526 delta = 5.83185e-05
666 14141 integrals
667 iter 5 energy = -39.9767069635 delta = 1.83805e-05
668 14163 integrals
669 iter 6 energy = -39.9767069639 delta = 4.16353e-06
670 14163 integrals
671 iter 7 energy = -39.9767069639 delta = 1.64440e-07
672
673 HOMO is 5 A = -0.540842
674 LUMO is 6 A = 0.294749
675
676 total scf energy = -39.9767069639
677
678 SCF::compute: gradient accuracy = 1.0000000e-05
679
680 Total Gradient:
681 1 H 0.0025711517 0.0022764090 -0.0000319040
682 2 H -0.0006486266 -0.0028572836 -0.0039851319
683 3 H -0.0006884777 -0.0023215466 0.0032066378
684 4 H -0.0069180086 0.0043982099 0.0000110446
685 5 C 0.0056839613 -0.0014957888 0.0007993534
686
687 Beginning displacement 13:
688 Molecule: setting point group to c1
689 Displacement is A in c1. Using point group c1 for displaced molecule.
690
691 SCF::compute: energy accuracy = 1.0000000e-07
692
693 nuclear repulsion energy = 13.4202889516
694
695 integral intermediate storage = 25746 bytes
696 integral cache = 31971806 bytes
697 Using symmetric orthogonalization.
698 n(basis): 17
699 Maximum orthogonalization residual = 4.0152261301
700 Minimum orthogonalization residual = 0.0338445022
701 Beginning iterations. Basis is 3-21G.
702 14130 integrals
703 iter 1 energy = -39.9766035058 delta = 2.05308e-01
704 14163 integrals
705 iter 2 energy = -39.9766679535 delta = 1.07153e-03
706 14145 integrals
707 iter 3 energy = -39.9766727457 delta = 3.26335e-04
708 14121 integrals
709 iter 4 energy = -39.9766731895 delta = 1.10063e-04
710 14163 integrals
711 iter 5 energy = -39.9766731983 delta = 2.93238e-05
712 14128 integrals
713 iter 6 energy = -39.9766731992 delta = 8.02619e-06
714 14163 integrals
715 iter 7 energy = -39.9766731997 delta = 2.62911e-07
716
717 HOMO is 5 A = -0.541632
718 LUMO is 6 A = 0.294431
719
720 total scf energy = -39.9766731997
721
722 SCF::compute: gradient accuracy = 1.0000000e-05
723
724 Total Gradient:
725 1 H 0.0072663827 0.0047340240 0.0000709734
726 2 H -0.0001216854 -0.0029647362 -0.0042581433
727 3 H 0.0000440587 -0.0029802957 0.0042550615
728 4 H -0.0040750261 0.0024289277 -0.0000952309
729 5 C -0.0031137300 -0.0012179200 0.0000273394
730
731 Beginning displacement 14:
732 Molecule: setting point group to c1
733 Displacement is A in c1. Using point group c1 for displaced molecule.
734
735 SCF::compute: energy accuracy = 1.0000000e-07
736
737 nuclear repulsion energy = 13.4349495061
738
739 integral intermediate storage = 25746 bytes
740 integral cache = 31971806 bytes
741 Using symmetric orthogonalization.
742 n(basis): 17
743 Maximum orthogonalization residual = 4.0192418408
744 Minimum orthogonalization residual = 0.0337170300
745 Beginning iterations. Basis is 3-21G.
746 14130 integrals
747 iter 1 energy = -39.9766925177 delta = 2.05495e-01
748 14163 integrals
749 iter 2 energy = -39.9767189774 delta = 7.33838e-04
750 14151 integrals
751 iter 3 energy = -39.9767209290 delta = 2.02631e-04
752 14163 integrals
753 iter 4 energy = -39.9767211050 delta = 5.63211e-05
754 14143 integrals
755 iter 5 energy = -39.9767211286 delta = 2.41693e-05
756 14116 integrals
757 iter 6 energy = -39.9767211302 delta = 6.50821e-06
758 14163 integrals
759 iter 7 energy = -39.9767211296 delta = 1.62237e-07
760
761 HOMO is 5 A = -0.542087
762 LUMO is 6 A = 0.294755
763
764 total scf energy = -39.9767211296
765
766 SCF::compute: gradient accuracy = 1.0000000e-05
767
768 Total Gradient:
769 1 H 0.0041728117 0.0029808246 -0.0002254888
770 2 H -0.0000571611 -0.0009525106 -0.0024274527
771 3 H -0.0000158447 -0.0034342110 0.0054585084
772 4 H -0.0051861339 0.0036461147 -0.0002692285
773 5 C 0.0010863281 -0.0022402177 -0.0025363383
774
775 Beginning displacement 15:
776 Molecule: setting point group to c1
777 Displacement is A in c1. Using point group c1 for displaced molecule.
778
779 SCF::compute: energy accuracy = 1.0000000e-07
780
781 nuclear repulsion energy = 13.4140434705
782
783 integral intermediate storage = 25746 bytes
784 integral cache = 31971806 bytes
785 Using symmetric orthogonalization.
786 n(basis): 17
787 Maximum orthogonalization residual = 4.0135199167
788 Minimum orthogonalization residual = 0.0339005320
789 Beginning iterations. Basis is 3-21G.
790 14122 integrals
791 iter 1 energy = -39.9766511373 delta = 2.05258e-01
792 14163 integrals
793 iter 2 energy = -39.9766544745 delta = 6.30562e-04
794 14135 integrals
795 iter 3 energy = -39.9766554612 delta = 1.51746e-04
796 14163 integrals
797 iter 4 energy = -39.9766555690 delta = 3.56399e-05
798 14143 integrals
799 iter 5 energy = -39.9766555804 delta = 1.68109e-05
800 14115 integrals
801 iter 6 energy = -39.9766555809 delta = 4.76080e-06
802 14163 integrals
803 iter 7 energy = -39.9766555808 delta = 1.75817e-07
804
805 HOMO is 5 A = -0.541183
806 LUMO is 6 A = 0.294299
807
808 total scf energy = -39.9766555808
809
810 SCF::compute: gradient accuracy = 1.0000000e-05
811
812 Total Gradient:
813 1 H 0.0053872114 0.0045355416 0.0000114081
814 2 H 0.0000706757 -0.0030977768 -0.0043669699
815 3 H 0.0000565293 -0.0031774296 0.0045165712
816 4 H -0.0055902881 0.0047710160 0.0000257207
817 5 C 0.0000758716 -0.0030313513 -0.0001867301
818
819 Beginning displacement 16:
820 Molecule: setting point group to c1
821 Displacement is A in c1. Using point group c1 for displaced molecule.
822
823 SCF::compute: energy accuracy = 1.0000000e-07
824
825 nuclear repulsion energy = 13.4486979669
826
827 integral intermediate storage = 25746 bytes
828 integral cache = 31971806 bytes
829 Using symmetric orthogonalization.
830 n(basis): 17
831 Maximum orthogonalization residual = 4.0229943516
832 Minimum orthogonalization residual = 0.0335983443
833 Beginning iterations. Basis is 3-21G.
834 14138 integrals
835 iter 1 energy = -39.9767305602 delta = 2.05628e-01
836 14163 integrals
837 iter 2 energy = -39.9767580433 delta = 9.26525e-04
838 14144 integrals
839 iter 3 energy = -39.9767596679 delta = 2.18513e-04
840 14163 integrals
841 iter 4 energy = -39.9767598956 delta = 4.51799e-05
842 14156 integrals
843 iter 5 energy = -39.9767599060 delta = 1.82659e-05
844 14163 integrals
845 iter 6 energy = -39.9767599065 delta = 4.39536e-06
846 14163 integrals
847 iter 7 energy = -39.9767599065 delta = 1.99814e-07
848
849 HOMO is 5 A = -0.542101
850 LUMO is 6 A = 0.295058
851
852 total scf energy = -39.9767599065
853
854 SCF::compute: gradient accuracy = 1.0000000e-05
855
856 Total Gradient:
857 1 H 0.0047044523 0.0034265411 0.0004001844
858 2 H -0.0000763012 -0.0012370868 -0.0011280548
859 3 H 0.0003616807 -0.0025733091 0.0033686983
860 4 H -0.0044294412 0.0034353309 -0.0000398801
861 5 C -0.0005603906 -0.0030514762 -0.0026009477
862
863 Beginning displacement 17:
864 Molecule: setting point group to c1
865 Displacement is A in c1. Using point group c1 for displaced molecule.
866
867 SCF::compute: energy accuracy = 1.0000000e-07
868
869 nuclear repulsion energy = 13.4435961117
870
871 integral intermediate storage = 25746 bytes
872 integral cache = 31971806 bytes
873 Using symmetric orthogonalization.
874 n(basis): 17
875 Maximum orthogonalization residual = 4.0216048762
876 Minimum orthogonalization residual = 0.0336433049
877 Beginning iterations. Basis is 3-21G.
878 14138 integrals
879 iter 1 energy = -39.9767389470 delta = 2.05368e-01
880 14163 integrals
881 iter 2 energy = -39.9767533948 delta = 4.78941e-04
882 14149 integrals
883 iter 3 energy = -39.9767542880 delta = 1.41502e-04
884 14122 integrals
885 iter 4 energy = -39.9767543698 delta = 4.80119e-05
886 14163 integrals
887 iter 5 energy = -39.9767543723 delta = 1.06302e-05
888 14139 integrals
889 iter 6 energy = -39.9767543725 delta = 3.54146e-06
890 14163 integrals
891 iter 7 energy = -39.9767543726 delta = 1.11103e-07
892
893 HOMO is 5 A = -0.541992
894 LUMO is 6 A = 0.294951
895
896 total scf energy = -39.9767543726
897
898 SCF::compute: gradient accuracy = 1.0000000e-05
899
900 Total Gradient:
901 1 H 0.0050447376 0.0037950926 -0.0006517156
902 2 H 0.0004327514 -0.0023651977 -0.0032953161
903 3 H -0.0004621866 -0.0025555003 0.0031668598
904 4 H -0.0032125818 0.0024770781 0.0002486126
905 5 C -0.0018027207 -0.0013514726 0.0005315595
906
907 Beginning displacement 18:
908 Molecule: setting point group to c1
909 Displacement is A in c1. Using point group c1 for displaced molecule.
910
911 SCF::compute: energy accuracy = 1.0000000e-07
912
913 nuclear repulsion energy = 13.4330236763
914
915 integral intermediate storage = 25746 bytes
916 integral cache = 31971806 bytes
917 Using symmetric orthogonalization.
918 n(basis): 17
919 Maximum orthogonalization residual = 4.0187112393
920 Minimum orthogonalization residual = 0.0337350448
921 Beginning iterations. Basis is 3-21G.
922 14134 integrals
923 iter 1 energy = -39.9766572044 delta = 2.05334e-01
924 14163 integrals
925 iter 2 energy = -39.9766976130 delta = 8.78604e-04
926 14157 integrals
927 iter 3 energy = -39.9767006407 delta = 2.69722e-04
928 14133 integrals
929 iter 4 energy = -39.9767009135 delta = 9.13532e-05
930 14163 integrals
931 iter 5 energy = -39.9767009292 delta = 2.17721e-05
932 14132 integrals
933 iter 6 energy = -39.9767009297 delta = 5.90372e-06
934 14163 integrals
935 iter 7 energy = -39.9767009299 delta = 2.09923e-07
936
937 HOMO is 5 A = -0.540797
938 LUMO is 6 A = 0.294712
939
940 total scf energy = -39.9767009299
941
942 SCF::compute: gradient accuracy = 1.0000000e-05
943
944 Total Gradient:
945 1 H 0.0039677613 0.0028838846 0.0004845591
946 2 H 0.0000052772 -0.0020603865 -0.0023284876
947 3 H -0.0002849992 -0.0044576803 0.0069790744
948 4 H -0.0037964766 0.0025679103 0.0007694644
949 5 C 0.0001084373 0.0010662718 -0.0059046102
950 The external rank is 6
951
952 Frequencies (cm-1; negative is imaginary):
953 A
954 1 3211.41
955 2 3211.37
956 3 3211.29
957 4 3123.93
958 5 1742.42
959 6 1742.34
960 7 1531.00
961 8 1530.98
962 9 1530.92
963
964 THERMODYNAMIC ANALYSIS:
965
966 Contributions to the nonelectronic enthalpy at 298.15 K:
967 kJ/mol kcal/mol
968 E0vib = 124.6249 29.7861
969 Evib(T) = 0.0433 0.0104
970 Erot(T) = 3.7185 0.8887
971 Etrans(T) = 3.7185 0.8887
972 PV(T) = 2.4790 0.5925
973 Total nonelectronic enthalpy:
974 H_nonel(T) = 134.5842 32.1664
975
976 Contributions to the entropy at 298.15 K and 1.0 atm:
977 J/(mol*K) cal/(mol*K)
978 S_trans(T,P) = 143.3501 34.2615
979 S_rot(T) = 63.0020 15.0578
980 S_vib(T) = 0.1645 0.0393
981 S_el = 0.0000 0.0000
982 Total entropy:
983 S_total(T,P) = 206.5166 49.3586
984
985 Various data used for thermodynamic analysis:
986
987 Nonlinear molecule
988 Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
989 Point group: c1
990 Order of point group: 1
991 Rotational symmetry number: 1
992 Rotational temperatures (K): 7.5960, 7.5959, 7.5957
993 Electronic degeneracy: 1
994
995 Function Parameters:
996 value_accuracy = 5.507059e-08 (1.000000e-07)
997 gradient_accuracy = 5.507059e-06 (1.000000e-06)
998 hessian_accuracy = 0.000000e+00 (1.000000e-04)
999
1000 Molecule:
1001 Molecular formula: CH4
1002 molecule<Molecule>: (
1003 symmetry = c1
1004 unit = "angstrom"
1005 { n atoms geometry }={
1006 1 H [ 7.6698906760 6.8879342770 6.7800000000]
1007 2 H [ 6.7799132640 5.6293170230 5.8900000000]
1008 3 H [ 6.7799132640 5.6293170230 7.6700000000]
1009 4 H [ 5.8899596010 6.8879678610 6.7800000000]
1010 5 C [ 6.7799132640 6.2586170230 6.7800000000]
1011 }
1012 )
1013 Atomic Masses:
1014 1.00783 1.00783 1.00783 1.00783 12.00000
1015
1016 Electronic basis:
1017 GaussianBasisSet:
1018 nbasis = 17
1019 nshell = 11
1020 nprim = 18
1021 name = "3-21G"
1022 SCF Parameters:
1023 maxiter = 200
1024 density_reset_frequency = 10
1025 level_shift = 0.000000
1026
1027 CLSCF Parameters:
1028 charge = 0.0000000000
1029 ndocc = 5
1030 docc = [ 5 ]
1031
1032 CPU Wall
1033mpqc: 7.02 7.10
1034 calc: 0.38 0.38
1035 compute gradient: 0.14 0.14
1036 nuc rep: 0.00 0.00
1037 one electron gradient: 0.02 0.02
1038 overlap gradient: 0.00 0.00
1039 two electron gradient: 0.12 0.12
1040 contribution: 0.10 0.10
1041 start thread: 0.10 0.10
1042 stop thread: 0.00 0.00
1043 setup: 0.01 0.01
1044 vector: 0.24 0.24
1045 density: 0.00 0.00
1046 evals: 0.01 0.01
1047 extrap: 0.01 0.01
1048 fock: 0.18 0.17
1049 accum: 0.00 0.00
1050 ao_gmat: 0.16 0.16
1051 start thread: 0.16 0.16
1052 stop thread: 0.00 0.00
1053 init pmax: 0.00 0.00
1054 local data: 0.00 0.00
1055 setup: 0.00 0.00
1056 sum: 0.00 0.00
1057 symm: 0.00 0.00
1058 hessian: 6.54 6.61
1059 compute gradient: 2.65 2.67
1060 nuc rep: -0.00 0.00
1061 one electron gradient: 0.34 0.36
1062 overlap gradient: 0.11 0.10
1063 two electron gradient: 2.20 2.20
1064 contribution: 1.94 1.94
1065 start thread: 1.94 1.93
1066 stop thread: -0.00 0.00
1067 setup: 0.26 0.26
1068 vector: 3.82 3.89
1069 density: 0.03 0.05
1070 evals: 0.10 0.12
1071 extrap: 0.12 0.14
1072 fock: 2.79 2.83
1073 accum: 0.00 0.00
1074 ao_gmat: 2.66 2.70
1075 start thread: 2.66 2.68
1076 stop thread: -0.00 0.00
1077 init pmax: 0.00 0.01
1078 local data: 0.04 0.04
1079 setup: -0.00 0.01
1080 sum: -0.00 0.00
1081 symm: 0.06 0.06
1082 input: 0.10 0.10
1083
1084 End Time: Sat Apr 21 15:46:51 2012
1085
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