source: tests/JobMarket/pre/BondFragment05.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 15:46:58 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 = BondFragment05
29 restart_file = BondFragment05.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 = 13.4351339107
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 = -39.7763808688 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 = 9.76679e-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 0.0041535097 -0.0029462546 -0.0000000000
81 2 H 0.0000015820 0.0029443792 0.0041658271
82 3 H 0.0000015820 0.0029443792 -0.0041658271
83 4 H -0.0041892055 -0.0029738116 0.0000000000
84 5 C 0.0000325319 0.0000313078 0.0000000000
85
86 Value of the MolecularEnergy: -39.9767391934
87
88
89 Gradient of the MolecularEnergy:
90 1 0.0041535097
91 2 -0.0029462546
92 3 -0.0000000000
93 4 0.0000015820
94 5 0.0029443792
95 6 0.0041658271
96 7 0.0000015820
97 8 0.0029443792
98 9 -0.0041658271
99 10 -0.0041892055
100 11 -0.0029738116
101 12 0.0000000000
102 13 0.0000325319
103 14 0.0000313078
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 = 13.4351339107
122
123 integral intermediate storage = 25746 bytes
124 integral cache = 31971806 bytes
125 Using symmetric orthogonalization.
126 n(basis): 17
127 Maximum orthogonalization residual = 4.0192898770
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 = -39.9767391931 delta = 1.86232e-06
134 14163 integrals
135 iter 3 energy = -39.9767391933 delta = 8.54118e-07
136 14163 integrals
137 iter 4 energy = -39.9767391933 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 0.0041535102 -0.0029462549 -0.0000000000
154 2 H 0.0000015820 0.0029443795 0.0041658276
155 3 H 0.0000015820 0.0029443795 -0.0041658276
156 4 H -0.0041892060 -0.0029738119 -0.0000000000
157 5 C 0.0000325318 0.0000313077 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 = 13.4301890770
166
167 integral intermediate storage = 25746 bytes
168 integral cache = 31971806 bytes
169 Using symmetric orthogonalization.
170 n(basis): 17
171 Maximum orthogonalization residual = 4.0179465459
172 Minimum orthogonalization residual = 0.0337584407
173 Beginning iterations. Basis is 3-21G.
174 14134 integrals
175 iter 1 energy = -39.9767109914 delta = 2.05365e-01
176 14163 integrals
177 iter 2 energy = -39.9767136217 delta = 2.99229e-04
178 14152 integrals
179 iter 3 energy = -39.9767138962 delta = 6.98322e-05
180 14163 integrals
181 iter 4 energy = -39.9767139168 delta = 1.88046e-05
182 14139 integrals
183 iter 5 energy = -39.9767139194 delta = 6.46438e-06
184 14121 integrals
185 iter 6 energy = -39.9767139195 delta = 2.66959e-06
186
187 HOMO is 5 A = -0.542319
188 LUMO is 6 A = 0.294653
189
190 total scf energy = -39.9767139195
191
192 SCF::compute: gradient accuracy = 1.0000000e-05
193
194 Total Gradient:
195 1 H 0.0053370021 -0.0040422418 -0.0003906912
196 2 H -0.0005787283 0.0036622175 0.0046021639
197 3 H -0.0001664545 0.0023467624 -0.0031123112
198 4 H -0.0042739347 -0.0027624403 0.0000205681
199 5 C -0.0003178847 0.0007957022 -0.0011197295
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 = 13.4289073304
208
209 integral intermediate storage = 25746 bytes
210 integral cache = 31971806 bytes
211 Using symmetric orthogonalization.
212 n(basis): 17
213 Maximum orthogonalization residual = 4.0175885380
214 Minimum orthogonalization residual = 0.0337703997
215 Beginning iterations. Basis is 3-21G.
216 14126 integrals
217 iter 1 energy = -39.9766974797 delta = 2.05388e-01
218 14163 integrals
219 iter 2 energy = -39.9767066059 delta = 4.96539e-04
220 14139 integrals
221 iter 3 energy = -39.9767076859 delta = 1.39236e-04
222 14118 integrals
223 iter 4 energy = -39.9767077831 delta = 5.09896e-05
224 14163 integrals
225 iter 5 energy = -39.9767077914 delta = 1.07680e-05
226 14118 integrals
227 iter 6 energy = -39.9767077914 delta = 1.58045e-06
228 14163 integrals
229 iter 7 energy = -39.9767077915 delta = 1.16124e-07
230
231 HOMO is 5 A = -0.541791
232 LUMO is 6 A = 0.294626
233
234 total scf energy = -39.9767077915
235
236 SCF::compute: gradient accuracy = 1.0000000e-05
237
238 Total Gradient:
239 1 H 0.0035775972 -0.0032301304 0.0001646957
240 2 H 0.0000481407 0.0034632205 0.0043669549
241 3 H -0.0004500538 0.0043367336 -0.0057663966
242 4 H -0.0032874390 -0.0027436098 -0.0003289390
243 5 C 0.0001117550 -0.0018262138 0.0015636849
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 = 13.4459305021
252
253 integral intermediate storage = 25746 bytes
254 integral cache = 31971806 bytes
255 Using symmetric orthogonalization.
256 n(basis): 17
257 Maximum orthogonalization residual = 4.0222356306
258 Minimum orthogonalization residual = 0.0336226689
259 Beginning iterations. Basis is 3-21G.
260 14142 integrals
261 iter 1 energy = -39.9766982251 delta = 2.05514e-01
262 14163 integrals
263 iter 2 energy = -39.9767437981 delta = 8.59638e-04
264 14162 integrals
265 iter 3 energy = -39.9767465394 delta = 2.51081e-04
266 14163 integrals
267 iter 4 energy = -39.9767467919 delta = 7.24176e-05
268 14154 integrals
269 iter 5 energy = -39.9767468240 delta = 3.05122e-05
270 14163 integrals
271 iter 6 energy = -39.9767468250 delta = 6.76635e-06
272 14163 integrals
273 iter 7 energy = -39.9767468250 delta = 2.07109e-07
274
275 HOMO is 5 A = -0.541439
276 LUMO is 6 A = 0.294996
277
278 total scf energy = -39.9767468250
279
280 SCF::compute: gradient accuracy = 1.0000000e-05
281
282 Total Gradient:
283 1 H 0.0041882484 -0.0028089989 0.0006093403
284 2 H 0.0001991226 0.0038885020 0.0060629053
285 3 H -0.0003602805 0.0015172915 -0.0020497798
286 4 H -0.0026791928 -0.0016267618 0.0000462725
287 5 C -0.0013478978 -0.0009700327 -0.0046687383
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 = 13.4537152533
296
297 integral intermediate storage = 25746 bytes
298 integral cache = 31971806 bytes
299 Using symmetric orthogonalization.
300 n(basis): 17
301 Maximum orthogonalization residual = 4.0243672819
302 Minimum orthogonalization residual = 0.0335555340
303 Beginning iterations. Basis is 3-21G.
304 14142 integrals
305 iter 1 energy = -39.9767579334 delta = 2.05454e-01
306 14163 integrals
307 iter 2 energy = -39.9767789123 delta = 5.15893e-04
308 14162 integrals
309 iter 3 energy = -39.9767799679 delta = 1.49580e-04
310 14163 integrals
311 iter 4 energy = -39.9767800626 delta = 4.69601e-05
312 14157 integrals
313 iter 5 energy = -39.9767800720 delta = 1.48766e-05
314 14163 integrals
315 iter 6 energy = -39.9767800725 delta = 4.42961e-06
316 14163 integrals
317 iter 7 energy = -39.9767800725 delta = 1.21086e-07
318
319 HOMO is 5 A = -0.542427
320 LUMO is 6 A = 0.295171
321
322 total scf energy = -39.9767800725
323
324 SCF::compute: gradient accuracy = 1.0000000e-05
325
326 Total Gradient:
327 1 H 0.0022045890 -0.0020209209 -0.0000674839
328 2 H -0.0001031503 0.0032798777 0.0042624006
329 3 H 0.0002095212 0.0018166518 -0.0020181086
330 4 H -0.0039247024 -0.0033170973 0.0002469223
331 5 C 0.0016137425 0.0002414887 -0.0024237304
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 = 13.4522792997
340
341 integral intermediate storage = 25746 bytes
342 integral cache = 31971806 bytes
343 Using symmetric orthogonalization.
344 n(basis): 17
345 Maximum orthogonalization residual = 4.0239823425
346 Minimum orthogonalization residual = 0.0335683710
347 Beginning iterations. Basis is 3-21G.
348 14142 integrals
349 iter 1 energy = -39.9767285630 delta = 2.05397e-01
350 14163 integrals
351 iter 2 energy = -39.9767697785 delta = 7.78750e-04
352 14163 integrals
353 iter 3 energy = -39.9767723126 delta = 2.42359e-04
354 14140 integrals
355 iter 4 energy = -39.9767725529 delta = 9.40951e-05
356 14163 integrals
357 iter 5 energy = -39.9767725505 delta = 1.15834e-05
358 14117 integrals
359 iter 6 energy = -39.9767725506 delta = 1.85534e-06
360 14163 integrals
361 iter 7 energy = -39.9767725507 delta = 1.70297e-07
362
363 HOMO is 5 A = -0.541703
364 LUMO is 6 A = 0.295141
365
366 total scf energy = -39.9767725507
367
368 SCF::compute: gradient accuracy = 1.0000000e-05
369
370 Total Gradient:
371 1 H 0.0034181276 -0.0020348895 -0.0002677935
372 2 H 0.0001951169 0.0020922726 0.0020324147
373 3 H -0.0001674804 0.0034342594 -0.0048223664
374 4 H -0.0032140062 -0.0019119276 -0.0006291877
375 5 C -0.0002317580 -0.0015797149 0.0036869330
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 = 13.4372595556
384
385 integral intermediate storage = 25746 bytes
386 integral cache = 31971806 bytes
387 Using symmetric orthogonalization.
388 n(basis): 17
389 Maximum orthogonalization residual = 4.0198721823
390 Minimum orthogonalization residual = 0.0336979683
391 Beginning iterations. Basis is 3-21G.
392 14134 integrals
393 iter 1 energy = -39.9766953051 delta = 2.05304e-01
394 14163 integrals
395 iter 2 energy = -39.9767189872 delta = 7.40842e-04
396 14156 integrals
397 iter 3 energy = -39.9767207707 delta = 2.12623e-04
398 14163 integrals
399 iter 4 energy = -39.9767209300 delta = 5.99169e-05
400 14146 integrals
401 iter 5 energy = -39.9767209494 delta = 2.49257e-05
402 14163 integrals
403 iter 6 energy = -39.9767209498 delta = 5.17092e-06
404 14163 integrals
405 iter 7 energy = -39.9767209498 delta = 1.88777e-07
406
407 HOMO is 5 A = -0.541314
408 LUMO is 6 A = 0.294806
409
410 total scf energy = -39.9767209498
411
412 SCF::compute: gradient accuracy = 1.0000000e-05
413
414 Total Gradient:
415 1 H 0.0034505517 -0.0020035455 0.0000915498
416 2 H -0.0002166579 0.0037733863 0.0049123710
417 3 H 0.0002222722 0.0045289266 -0.0053520643
418 4 H -0.0024473880 -0.0013007232 0.0005237772
419 5 C -0.0010087780 -0.0049980442 -0.0001756338
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 = 13.4240858593
428
429 integral intermediate storage = 25746 bytes
430 integral cache = 31971806 bytes
431 Using symmetric orthogonalization.
432 n(basis): 17
433 Maximum orthogonalization residual = 4.0162748807
434 Minimum orthogonalization residual = 0.0338122981
435 Beginning iterations. Basis is 3-21G.
436 14126 integrals
437 iter 1 energy = -39.9766627235 delta = 2.05313e-01
438 14163 integrals
439 iter 2 energy = -39.9766898827 delta = 7.68302e-04
440 14147 integrals
441 iter 3 energy = -39.9766922234 delta = 2.23575e-04
442 14163 integrals
443 iter 4 energy = -39.9766924368 delta = 7.10287e-05
444 14140 integrals
445 iter 5 energy = -39.9766924597 delta = 2.38015e-05
446 14163 integrals
447 iter 6 energy = -39.9766924605 delta = 6.38682e-06
448 14163 integrals
449 iter 7 energy = -39.9766924605 delta = 1.97460e-07
450
451 HOMO is 5 A = -0.541740
452 LUMO is 6 A = 0.294520
453
454 total scf energy = -39.9766924605
455
456 SCF::compute: gradient accuracy = 1.0000000e-05
457
458 Total Gradient:
459 1 H 0.0055733513 -0.0037016346 0.0003843709
460 2 H 0.0004852115 0.0037336639 0.0046184221
461 3 H 0.0000905717 0.0029412974 -0.0031321051
462 4 H -0.0048704355 -0.0036137898 -0.0000097701
463 5 C -0.0012786990 0.0006404631 -0.0018609177
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 = 13.4253825762
472
473 integral intermediate storage = 25746 bytes
474 integral cache = 31971806 bytes
475 Using symmetric orthogonalization.
476 n(basis): 17
477 Maximum orthogonalization residual = 4.0166107376
478 Minimum orthogonalization residual = 0.0338002757
479 Beginning iterations. Basis is 3-21G.
480 14122 integrals
481 iter 1 energy = -39.9766349237 delta = 2.05407e-01
482 14163 integrals
483 iter 2 energy = -39.9766696174 delta = 8.54997e-04
484 14146 integrals
485 iter 3 energy = -39.9766727764 delta = 2.62374e-04
486 14127 integrals
487 iter 4 energy = -39.9766730693 delta = 1.00372e-04
488 14163 integrals
489 iter 5 energy = -39.9766730773 delta = 1.48856e-05
490 14112 integrals
491 iter 6 energy = -39.9766730780 delta = 2.37896e-06
492 14163 integrals
493 iter 7 energy = -39.9766730776 delta = 2.16767e-07
494
495 HOMO is 5 A = -0.541538
496 LUMO is 6 A = 0.294538
497
498 total scf energy = -39.9766730776
499
500 SCF::compute: gradient accuracy = 1.0000000e-05
501
502 Total Gradient:
503 1 H 0.0016531902 -0.0009632651 -0.0000736265
504 2 H -0.0001801320 0.0047191107 0.0063317893
505 3 H -0.0002716836 0.0034004924 -0.0047151765
506 4 H -0.0059377908 -0.0036688443 -0.0001696763
507 5 C 0.0047364161 -0.0034874936 -0.0013733100
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 = 13.4399593862
516
517 integral intermediate storage = 25746 bytes
518 integral cache = 31971806 bytes
519 Using symmetric orthogonalization.
520 n(basis): 17
521 Maximum orthogonalization residual = 4.0206103507
522 Minimum orthogonalization residual = 0.0336742113
523 Beginning iterations. Basis is 3-21G.
524 14134 integrals
525 iter 1 energy = -39.9766876539 delta = 2.05497e-01
526 14163 integrals
527 iter 2 energy = -39.9767251399 delta = 8.14940e-04
528 14156 integrals
529 iter 3 energy = -39.9767276481 delta = 2.34549e-04
530 14163 integrals
531 iter 4 energy = -39.9767278732 delta = 6.95283e-05
532 14148 integrals
533 iter 5 energy = -39.9767279000 delta = 2.65966e-05
534 14163 integrals
535 iter 6 energy = -39.9767279010 delta = 6.69590e-06
536 14163 integrals
537 iter 7 energy = -39.9767279010 delta = 1.86990e-07
538
539 HOMO is 5 A = -0.541212
540 LUMO is 6 A = 0.294864
541
542 total scf energy = -39.9767279010
543
544 SCF::compute: gradient accuracy = 1.0000000e-05
545
546 Total Gradient:
547 1 H 0.0028914812 -0.0024132455 0.0003539599
548 2 H -0.0004163749 0.0017165367 0.0026844176
549 3 H -0.0005897312 0.0027602818 -0.0036219768
550 4 H -0.0065246518 -0.0042646831 0.0001884416
551 5 C 0.0046392767 0.0022011101 0.0003951576
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 = 13.4400676239
560
561 integral intermediate storage = 25746 bytes
562 integral cache = 31971806 bytes
563 Using symmetric orthogonalization.
564 n(basis): 17
565 Maximum orthogonalization residual = 4.0206487119
566 Minimum orthogonalization residual = 0.0336726547
567 Beginning iterations. Basis is 3-21G.
568 14134 integrals
569 iter 1 energy = -39.9767205596 delta = 2.05402e-01
570 14163 integrals
571 iter 2 energy = -39.9767428589 delta = 6.76889e-04
572 14157 integrals
573 iter 3 energy = -39.9767445439 delta = 2.04703e-04
574 14133 integrals
575 iter 4 energy = -39.9767446894 delta = 7.32770e-05
576 14163 integrals
577 iter 5 energy = -39.9767446859 delta = 1.05957e-05
578 14163 integrals
579 iter 6 energy = -39.9767446859 delta = 4.95180e-07
580 14134 integrals
581 iter 7 energy = -39.9767446859 delta = 1.17578e-07
582
583 HOMO is 5 A = -0.542747
584 LUMO is 6 A = 0.294871
585
586 total scf energy = -39.9767446859
587
588 SCF::compute: gradient accuracy = 1.0000000e-05
589
590 Total Gradient:
591 1 H 0.0029544588 -0.0018400453 0.0003910426
592 2 H 0.0005817024 0.0022247651 0.0037267084
593 3 H 0.0001705225 0.0035357206 -0.0052111521
594 4 H -0.0041056775 -0.0031849900 -0.0000210973
595 5 C 0.0003989937 -0.0007354504 0.0011144984
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 = 13.4413650679
604
605 integral intermediate storage = 25746 bytes
606 integral cache = 31971806 bytes
607 Using symmetric orthogonalization.
608 n(basis): 17
609 Maximum orthogonalization residual = 4.0209955564
610 Minimum orthogonalization residual = 0.0336622380
611 Beginning iterations. Basis is 3-21G.
612 14138 integrals
613 iter 1 energy = -39.9767255267 delta = 2.05409e-01
614 14163 integrals
615 iter 2 energy = -39.9767454458 delta = 4.97423e-04
616 14148 integrals
617 iter 3 energy = -39.9767465312 delta = 1.40270e-04
618 14122 integrals
619 iter 4 energy = -39.9767466314 delta = 5.14257e-05
620 14163 integrals
621 iter 5 energy = -39.9767466332 delta = 9.80386e-06
622 14135 integrals
623 iter 6 energy = -39.9767466334 delta = 2.21692e-06
624 14163 integrals
625 iter 7 energy = -39.9767466334 delta = 1.01475e-07
626
627 HOMO is 5 A = -0.542300
628 LUMO is 6 A = 0.294900
629
630 total scf energy = -39.9767466334
631
632 SCF::compute: gradient accuracy = 1.0000000e-05
633
634 Total Gradient:
635 1 H 0.0047281617 -0.0026603618 -0.0001665577
636 2 H -0.0000450381 0.0024261802 0.0039651367
637 3 H 0.0004486638 0.0015300111 -0.0025322332
638 4 H -0.0050866685 -0.0032021475 0.0003318964
639 5 C -0.0000451190 0.0019063180 -0.0015982421
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 = 13.4244215775
648
649 integral intermediate storage = 25746 bytes
650 integral cache = 31971806 bytes
651 Using symmetric orthogonalization.
652 n(basis): 17
653 Maximum orthogonalization residual = 4.0163528049
654 Minimum orthogonalization residual = 0.0338093619
655 Beginning iterations. Basis is 3-21G.
656 14126 integrals
657 iter 1 energy = -39.9766449293 delta = 2.05289e-01
658 14163 integrals
659 iter 2 energy = -39.9766761591 delta = 8.51251e-04
660 14148 integrals
661 iter 3 energy = -39.9766788775 delta = 2.46963e-04
662 14163 integrals
663 iter 4 energy = -39.9766791308 delta = 7.40320e-05
664 14143 integrals
665 iter 5 energy = -39.9766791618 delta = 2.94804e-05
666 14163 integrals
667 iter 6 energy = -39.9766791628 delta = 6.89252e-06
668 14163 integrals
669 iter 7 energy = -39.9766791628 delta = 2.31940e-07
670
671 HOMO is 5 A = -0.541507
672 LUMO is 6 A = 0.294522
673
674 total scf energy = -39.9766791628
675
676 SCF::compute: gradient accuracy = 1.0000000e-05
677
678 Total Gradient:
679 1 H 0.0041263671 -0.0030903388 -0.0006095705
680 2 H -0.0001932101 0.0019671460 0.0022340009
681 3 H 0.0003664884 0.0043309480 -0.0062355916
682 4 H -0.0056719877 -0.0043048277 -0.0000534140
683 5 C 0.0013723423 0.0010970726 0.0046645752
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 = 13.4166290380
692
693 integral intermediate storage = 25746 bytes
694 integral cache = 31971806 bytes
695 Using symmetric orthogonalization.
696 n(basis): 17
697 Maximum orthogonalization residual = 4.0142240735
698 Minimum orthogonalization residual = 0.0338774652
699 Beginning iterations. Basis is 3-21G.
700 14126 integrals
701 iter 1 energy = -39.9766566793 delta = 2.05343e-01
702 14163 integrals
703 iter 2 energy = -39.9766633048 delta = 5.13419e-04
704 14143 integrals
705 iter 3 energy = -39.9766643557 delta = 1.48497e-04
706 14163 integrals
707 iter 4 energy = -39.9766644491 delta = 4.76259e-05
708 14142 integrals
709 iter 5 energy = -39.9766644582 delta = 1.41291e-05
710 14163 integrals
711 iter 6 energy = -39.9766644586 delta = 4.49466e-06
712 14163 integrals
713 iter 7 energy = -39.9766644586 delta = 1.50410e-07
714
715 HOMO is 5 A = -0.541535
716 LUMO is 6 A = 0.294354
717
718 total scf energy = -39.9766644586
719
720 SCF::compute: gradient accuracy = 1.0000000e-05
721
722 Total Gradient:
723 1 H 0.0060751904 -0.0038484544 0.0000659894
724 2 H 0.0001055194 0.0026092913 0.0040673662
725 3 H -0.0002078917 0.0040397180 -0.0062745127
726 4 H -0.0044535515 -0.0026336244 -0.0002458492
727 5 C -0.0015192665 -0.0001669305 0.0023870063
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 = 13.4179484426
736
737 integral intermediate storage = 25746 bytes
738 integral cache = 31971806 bytes
739 Using symmetric orthogonalization.
740 n(basis): 17
741 Maximum orthogonalization residual = 4.0145927385
742 Minimum orthogonalization residual = 0.0338663937
743 Beginning iterations. Basis is 3-21G.
744 14122 integrals
745 iter 1 energy = -39.9766386998 delta = 2.05404e-01
746 14163 integrals
747 iter 2 energy = -39.9766619888 delta = 7.79893e-04
748 14144 integrals
749 iter 3 energy = -39.9766645080 delta = 2.40974e-04
750 14125 integrals
751 iter 4 energy = -39.9766647340 delta = 9.15864e-05
752 14163 integrals
753 iter 5 energy = -39.9766647442 delta = 1.22259e-05
754 14119 integrals
755 iter 6 energy = -39.9766647445 delta = 2.36889e-06
756 14163 integrals
757 iter 7 energy = -39.9766647444 delta = 2.14260e-07
758
759 HOMO is 5 A = -0.541493
760 LUMO is 6 A = 0.294384
761
762 total scf energy = -39.9766647444
763
764 SCF::compute: gradient accuracy = 1.0000000e-05
765
766 Total Gradient:
767 1 H 0.0048827175 -0.0038577324 0.0002729280
768 2 H -0.0001936374 0.0037649401 0.0062759558
769 3 H 0.0001687621 0.0024453578 -0.0034954570
770 4 H -0.0051548130 -0.0040345732 0.0006368222
771 5 C 0.0002969708 0.0016820077 -0.0036902490
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 = 13.4329914192
780
781 integral intermediate storage = 25746 bytes
782 integral cache = 31971806 bytes
783 Using symmetric orthogonalization.
784 n(basis): 17
785 Maximum orthogonalization residual = 4.0187048849
786 Minimum orthogonalization residual = 0.0337350252
787 Beginning iterations. Basis is 3-21G.
788 14138 integrals
789 iter 1 energy = -39.9766778668 delta = 2.05496e-01
790 14163 integrals
791 iter 2 energy = -39.9767049915 delta = 7.44059e-04
792 14160 integrals
793 iter 3 energy = -39.9767067855 delta = 2.14896e-04
794 14163 integrals
795 iter 4 energy = -39.9767069449 delta = 5.83967e-05
796 14150 integrals
797 iter 5 energy = -39.9767069644 delta = 2.52020e-05
798 14163 integrals
799 iter 6 energy = -39.9767069650 delta = 5.10895e-06
800 14163 integrals
801 iter 7 energy = -39.9767069650 delta = 1.79873e-07
802
803 HOMO is 5 A = -0.541225
804 LUMO is 6 A = 0.294712
805
806 total scf energy = -39.9767069650
807
808 SCF::compute: gradient accuracy = 1.0000000e-05
809
810 Total Gradient:
811 1 H 0.0048484461 -0.0038878605 -0.0000941751
812 2 H 0.0002174316 0.0021080584 0.0034057075
813 3 H -0.0002155318 0.0013546627 -0.0029547096
814 4 H -0.0058844537 -0.0046245295 -0.0005338999
815 5 C 0.0010341078 0.0050496688 0.0001770770
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 = 13.4461448270
824
825 integral intermediate storage = 25746 bytes
826 integral cache = 31971806 bytes
827 Using symmetric orthogonalization.
828 n(basis): 17
829 Maximum orthogonalization residual = 4.0223082668
830 Minimum orthogonalization residual = 0.0336208136
831 Beginning iterations. Basis is 3-21G.
832 14138 integrals
833 iter 1 energy = -39.9767210155 delta = 2.05489e-01
834 14163 integrals
835 iter 2 energy = -39.9767588986 delta = 7.72227e-04
836 14156 integrals
837 iter 3 energy = -39.9767612541 delta = 2.26484e-04
838 14163 integrals
839 iter 4 energy = -39.9767614690 delta = 6.98473e-05
840 14142 integrals
841 iter 5 energy = -39.9767614929 delta = 2.51118e-05
842 14163 integrals
843 iter 6 energy = -39.9767614939 delta = 6.30455e-06
844 14163 integrals
845 iter 7 energy = -39.9767614939 delta = 1.81120e-07
846
847 HOMO is 5 A = -0.542317
848 LUMO is 6 A = 0.295006
849
850 total scf energy = -39.9767614939
851
852 SCF::compute: gradient accuracy = 1.0000000e-05
853
854 Total Gradient:
855 1 H 0.0027197928 -0.0021770264 -0.0003803830
856 2 H -0.0004797773 0.0021545782 0.0037065234
857 3 H -0.0000881586 0.0029427322 -0.0051988558
858 4 H -0.0035034225 -0.0023316561 0.0000116478
859 5 C 0.0013515656 -0.0005886279 0.0018610676
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 = 13.4450529835
868
869 integral intermediate storage = 25746 bytes
870 integral cache = 31971806 bytes
871 Using symmetric orthogonalization.
872 n(basis): 17
873 Maximum orthogonalization residual = 4.0219911257
874 Minimum orthogonalization residual = 0.0336296244
875 Beginning iterations. Basis is 3-21G.
876 14138 integrals
877 iter 1 energy = -39.9766827460 delta = 2.05398e-01
878 14163 integrals
879 iter 2 energy = -39.9767316534 delta = 8.48867e-04
880 14160 integrals
881 iter 3 energy = -39.9767348188 delta = 2.62437e-04
882 14137 integrals
883 iter 4 energy = -39.9767351175 delta = 1.02674e-04
884 14163 integrals
885 iter 5 energy = -39.9767351217 delta = 1.51360e-05
886 14163 integrals
887 iter 6 energy = -39.9767351218 delta = 9.86249e-07
888 14136 integrals
889 iter 7 energy = -39.9767351218 delta = 1.88662e-07
890
891 HOMO is 5 A = -0.541157
892 LUMO is 6 A = 0.294972
893
894 total scf energy = -39.9767351218
895
896 SCF::compute: gradient accuracy = 1.0000000e-05
897
898 Total Gradient:
899 1 H 0.0065661517 -0.0048726592 0.0000744805
900 2 H 0.0001729096 0.0011367608 0.0019404410
901 3 H 0.0002716337 0.0024899079 -0.0036162565
902 4 H -0.0024292110 -0.0022570851 0.0001685810
903 5 C -0.0045814840 0.0035030756 0.0014327539
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 = 13.4303180517
912
913 integral intermediate storage = 25746 bytes
914 integral cache = 31971806 bytes
915 Using symmetric orthogonalization.
916 n(basis): 17
917 Maximum orthogonalization residual = 4.0179738496
918 Minimum orthogonalization residual = 0.0337578915
919 Beginning iterations. Basis is 3-21G.
920 14130 integrals
921 iter 1 energy = -39.9766612679 delta = 2.05305e-01
922 14163 integrals
923 iter 2 energy = -39.9766954118 delta = 8.10437e-04
924 14148 integrals
925 iter 3 energy = -39.9766979150 delta = 2.31843e-04
926 14163 integrals
927 iter 4 energy = -39.9766981393 delta = 7.06584e-05
928 14142 integrals
929 iter 5 energy = -39.9766981655 delta = 2.57345e-05
930 14163 integrals
931 iter 6 energy = -39.9766981663 delta = 6.77757e-06
932 14163 integrals
933 iter 7 energy = -39.9766981663 delta = 1.95630e-07
934
935 HOMO is 5 A = -0.541557
936 LUMO is 6 A = 0.294652
937
938 total scf energy = -39.9766981663
939
940 SCF::compute: gradient accuracy = 1.0000000e-05
941
942 Total Gradient:
943 1 H 0.0054062365 -0.0034650104 -0.0003580763
944 2 H 0.0004300275 0.0041641159 0.0056276951
945 3 H 0.0005973065 0.0031328645 -0.0047143187
946 4 H -0.0017949030 -0.0016311033 -0.0001830972
947 5 C -0.0046386675 -0.0022008666 -0.0003722030
948 The external rank is 6
949
950 Frequencies (cm-1; negative is imaginary):
951 A
952 1 3211.39
953 2 3211.26
954 3 3210.84
955 4 3123.67
956 5 1742.44
957 6 1742.41
958 7 1531.03
959 8 1531.00
960 9 1530.96
961
962 THERMODYNAMIC ANALYSIS:
963
964 Contributions to the nonelectronic enthalpy at 298.15 K:
965 kJ/mol kcal/mol
966 E0vib = 124.6210 29.7851
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) = 134.5802 32.1655
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 = 5.116861e-08 (1.000000e-07)
995 gradient_accuracy = 5.116861e-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 [ 7.6699420790 5.6294114530 6.7800000000]
1005 2 H [ 6.7799884160 6.8880622910 7.6700000000]
1006 3 H [ 6.7799884160 6.8880622910 5.8900000000]
1007 4 H [ 5.8899884160 5.6293622910 6.7800000000]
1008 5 C [ 6.7799884160 6.2587622910 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: 7.01 7.08
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: 0.17 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: 0.01 0.00
1056 hessian: 6.52 6.59
1057 compute gradient: 2.64 2.66
1058 nuc rep: 0.00 0.00
1059 one electron gradient: 0.33 0.35
1060 overlap gradient: 0.08 0.09
1061 two electron gradient: 2.22 2.22
1062 contribution: 1.94 1.96
1063 start thread: 1.94 1.95
1064 stop thread: 0.00 0.00
1065 setup: 0.28 0.26
1066 vector: 3.83 3.87
1067 density: 0.05 0.05
1068 evals: 0.17 0.12
1069 extrap: 0.16 0.14
1070 fock: 2.76 2.82
1071 accum: 0.00 0.00
1072 ao_gmat: 2.62 2.69
1073 start thread: 2.62 2.67
1074 stop thread: 0.00 0.00
1075 init pmax: 0.00 0.01
1076 local data: 0.04 0.04
1077 setup: 0.02 0.01
1078 sum: 0.00 0.00
1079 symm: 0.04 0.06
1080 input: 0.10 0.10
1081
1082 End Time: Sat Apr 21 15:47:05 2012
1083
Note: See TracBrowser for help on using the repository browser.