source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/rksch2.out@ 86fb69

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Last change on this file since 86fb69 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 23.4 KB
Line 
1 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
2
3 MPQC: Massively Parallel Quantum Chemistry
4 Version 2.1.0-alpha-gcc3
5
6 Machine: i686-pc-linux-gnu
7 User: cljanss@aros.ca.sandia.gov
8 Start Time: Sat Apr 6 14:01:04 2002
9
10 Using ProcMessageGrp for message passing (number of nodes = 1).
11 Using PthreadThreadGrp for threading (number of threads = 2).
12 Using ProcMemoryGrp for distributed shared memory.
13 Total number of processors = 2
14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15 Molecule: setting point group to c2v
16
17 IntCoorGen: generated 3 coordinates.
18 Forming optimization coordinates:
19 SymmMolecularCoor::form_variable_coordinates()
20 expected 3 coordinates
21 found 2 variable coordinates
22 found 0 constant coordinates
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-31gS.kv.
24 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
25
26 HSOSSCF::init: total charge = 0
27
28 Starting from core Hamiltonian guess
29
30 Using symmetric orthogonalization.
31 n(SO): 4 0 1 2
32 Maximum orthogonalization residual = 1.94235
33 Minimum orthogonalization residual = 0.275215
34 docc = [ 2 0 0 1 ]
35 socc = [ 1 0 1 0 ]
36
37 HSOSSCF::init: total charge = 0
38
39 Projecting guess wavefunction into the present basis set
40
41 SCF::compute: energy accuracy = 1.0000000e-06
42
43 nuclear repulsion energy = 6.0605491858
44
45 iter 1 energy = -38.1820699187 delta = 5.64824e-01
46 iter 2 energy = -38.4083575544 delta = 1.45984e-01
47 iter 3 energy = -38.4168336215 delta = 3.56591e-02
48 iter 4 energy = -38.4175716540 delta = 1.01929e-02
49 iter 5 energy = -38.4176486511 delta = 4.37691e-03
50 iter 6 energy = -38.4176552372 delta = 6.66000e-04
51 iter 7 energy = -38.4176560606 delta = 2.30956e-04
52 iter 8 energy = -38.4176560751 delta = 4.38489e-05
53 iter 9 energy = -38.4176560764 delta = 1.13693e-05
54 iter 10 energy = -38.4176560765 delta = 3.21030e-06
55
56 HOMO is 1 B1 = 0.003112
57 LUMO is 2 B2 = 0.704260
58
59 total scf energy = -38.4176560765
60
61 Projecting the guess density.
62
63 The number of electrons in the guess density = 8
64 Using symmetric orthogonalization.
65 n(SO): 10 1 3 5
66 Maximum orthogonalization residual = 4.63968
67 Minimum orthogonalization residual = 0.0296946
68 The number of electrons in the projected density = 7.9909
69
70 docc = [ 2 0 0 1 ]
71 socc = [ 1 0 1 0 ]
72
73 Molecular formula CH2
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = input_rksch2
78 restart_file = input_rksch2.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = no
84 optimize = yes
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-06
90
91 Initializing ShellExtent
92 nshell = 8
93 ncell = 30690
94 ave nsh/cell = 1.81848
95 max nsh/cell = 8
96 nuclear repulsion energy = 6.0605491858
97
98 Total integration points = 4049
99 Integrated electron density error = -0.000044724621
100 iter 1 energy = -38.4525062305 delta = 1.79777e-01
101 Total integration points = 11317
102 Integrated electron density error = -0.000000985533
103 iter 2 energy = -38.5170918956 delta = 3.50152e-02
104 Total integration points = 11317
105 Integrated electron density error = -0.000000741841
106 iter 3 energy = -38.5205187054 delta = 8.97975e-03
107 Total integration points = 24639
108 Integrated electron density error = -0.000001535453
109 iter 4 energy = -38.5212195276 delta = 2.93539e-03
110 Total integration points = 24639
111 Integrated electron density error = -0.000001551850
112 iter 5 energy = -38.5212320152 delta = 5.25152e-04
113 Total integration points = 46071
114 Integrated electron density error = -0.000000047648
115 iter 6 energy = -38.5212337022 delta = 1.34258e-04
116 Total integration points = 46071
117 Integrated electron density error = -0.000000047666
118 iter 7 energy = -38.5212337540 delta = 3.11841e-05
119 Total integration points = 46071
120 Integrated electron density error = -0.000000047675
121 iter 8 energy = -38.5212337677 delta = 1.29812e-05
122 Total integration points = 46071
123 Integrated electron density error = -0.000000047677
124 iter 9 energy = -38.5212337686 delta = 3.61784e-06
125
126 HOMO is 1 B1 = -0.098757
127 LUMO is 4 A1 = 0.136937
128
129 total scf energy = -38.5212337686
130
131 SCF::compute: gradient accuracy = 1.0000000e-04
132
133 Initializing ShellExtent
134 nshell = 8
135 ncell = 30690
136 ave nsh/cell = 1.81848
137 max nsh/cell = 8
138 Total integration points = 46071
139 Integrated electron density error = -0.000000087909
140 Total Gradient:
141 1 C 0.0000000000 0.0000000002 -0.0436823762
142 2 H 0.0000000001 -0.0213229360 0.0218411880
143 3 H -0.0000000001 0.0213229358 0.0218411882
144
145 Max Gradient : 0.0436823762 0.0001000000 no
146 Max Displacement : 0.1471097774 0.0001000000 no
147 Gradient*Displace: 0.0145309562 0.0001000000 no
148
149 taking step of size 0.229447
150
151 HSOSKS: changing atomic coordinates:
152 Molecular formula: CH2
153 molecule<Molecule>: (
154 symmetry = c2v
155 unit = "angstrom"
156 { n atoms geometry }={
157 1 C [ 0.0000000000 0.0000000000 -0.0334073756]
158 2 H [ -0.0000000000 0.9348471473 0.5625616205]
159 3 H [ -0.0000000000 -0.9348471473 0.5625616205]
160 }
161 )
162 Atomic Masses:
163 12.00000 1.00783 1.00783
164
165 SCF::compute: energy accuracy = 5.7011379e-07
166
167 Initializing ShellExtent
168 nshell = 8
169 ncell = 30690
170 ave nsh/cell = 1.82007
171 max nsh/cell = 8
172 nuclear repulsion energy = 6.0107988773
173
174 Using symmetric orthogonalization.
175 n(SO): 10 1 3 5
176 Maximum orthogonalization residual = 4.58759
177 Minimum orthogonalization residual = 0.0335649
178 Total integration points = 4049
179 Integrated electron density error = -0.000010911185
180 iter 1 energy = -38.5282423856 delta = 1.76777e-01
181 Total integration points = 24639
182 Integrated electron density error = -0.000000836653
183 iter 2 energy = -38.5317208606 delta = 6.52896e-03
184 Total integration points = 24639
185 Integrated electron density error = -0.000000832185
186 iter 3 energy = -38.5318574787 delta = 1.78658e-03
187 Total integration points = 46071
188 Integrated electron density error = -0.000000030156
189 iter 4 energy = -38.5318687703 delta = 3.99571e-04
190 Total integration points = 46071
191 Integrated electron density error = -0.000000030183
192 iter 5 energy = -38.5318696691 delta = 1.17999e-04
193 Total integration points = 46071
194 Integrated electron density error = -0.000000030195
195 iter 6 energy = -38.5318697536 delta = 4.07381e-05
196 Total integration points = 46071
197 Integrated electron density error = -0.000000030068
198 iter 7 energy = -38.5318697600 delta = 1.34713e-05
199 Total integration points = 46071
200 Integrated electron density error = -0.000000030069
201 iter 8 energy = -38.5318697604 delta = 3.96862e-06
202 Total integration points = 46071
203 Integrated electron density error = -0.000000030066
204 iter 9 energy = -38.5318697605 delta = 1.08771e-06
205
206 HOMO is 1 B1 = -0.097908
207 LUMO is 4 A1 = 0.130376
208
209 total scf energy = -38.5318697605
210
211 SCF::compute: gradient accuracy = 5.7011379e-05
212
213 Initializing ShellExtent
214 nshell = 8
215 ncell = 30690
216 ave nsh/cell = 1.82007
217 max nsh/cell = 8
218 Total integration points = 46071
219 Integrated electron density error = -0.000000054247
220 Total Gradient:
221 1 C 0.0000000000 0.0000000002 -0.0288879971
222 2 H 0.0000000000 -0.0045634749 0.0144439986
223 3 H -0.0000000000 0.0045634748 0.0144439985
224
225 Max Gradient : 0.0288879971 0.0001000000 no
226 Max Displacement : 0.1417635129 0.0001000000 no
227 Gradient*Displace: 0.0069914501 0.0001000000 no
228
229 taking step of size 0.224198
230
231 HSOSKS: changing atomic coordinates:
232 Molecular formula: CH2
233 molecule<Molecule>: (
234 symmetry = c2v
235 unit = "angstrom"
236 { n atoms geometry }={
237 1 C [ 0.0000000000 0.0000000000 0.0416106502]
238 2 H [ -0.0000000000 0.9840460147 0.5250526076]
239 3 H [ -0.0000000000 -0.9840460147 0.5250526076]
240 }
241 )
242 Atomic Masses:
243 12.00000 1.00783 1.00783
244
245 SCF::compute: energy accuracy = 2.3867530e-07
246
247 Initializing ShellExtent
248 nshell = 8
249 ncell = 30690
250 ave nsh/cell = 1.81821
251 max nsh/cell = 8
252 nuclear repulsion energy = 6.0607489304
253
254 Using symmetric orthogonalization.
255 n(SO): 10 1 3 5
256 Maximum orthogonalization residual = 4.58057
257 Minimum orthogonalization residual = 0.0362942
258 Total integration points = 4049
259 Integrated electron density error = -0.000028828767
260 iter 1 energy = -38.5322198566 delta = 1.77062e-01
261 Total integration points = 24639
262 Integrated electron density error = 0.000000133410
263 iter 2 energy = -38.5357794258 delta = 7.97244e-03
264 Total integration points = 24639
265 Integrated electron density error = 0.000000141430
266 iter 3 energy = -38.5359200204 delta = 1.92818e-03
267 Total integration points = 46071
268 Integrated electron density error = 0.000000045638
269 iter 4 energy = -38.5359371702 delta = 4.43707e-04
270 Total integration points = 46071
271 Integrated electron density error = 0.000000045641
272 iter 5 energy = -38.5359381952 delta = 7.72486e-05
273 Total integration points = 46071
274 Integrated electron density error = 0.000000045795
275 iter 6 energy = -38.5359382992 delta = 3.72320e-05
276 Total integration points = 46071
277 Integrated electron density error = 0.000000045795
278 iter 7 energy = -38.5359383046 delta = 1.09934e-05
279 Total integration points = 46071
280 Integrated electron density error = 0.000000045802
281 iter 8 energy = -38.5359383048 delta = 2.64930e-06
282 Total integration points = 46071
283 Integrated electron density error = 0.000000045802
284 iter 9 energy = -38.5359383048 delta = 7.58056e-07
285 Total integration points = 46071
286 Integrated electron density error = 0.000000045803
287 iter 10 energy = -38.5359383048 delta = 2.39913e-07
288
289 HOMO is 1 B1 = -0.097476
290 LUMO is 4 A1 = 0.123691
291
292 total scf energy = -38.5359383048
293
294 SCF::compute: gradient accuracy = 2.3867530e-05
295
296 Initializing ShellExtent
297 nshell = 8
298 ncell = 30690
299 ave nsh/cell = 1.81821
300 max nsh/cell = 8
301 Total integration points = 46071
302 Integrated electron density error = 0.000000046438
303 Total Gradient:
304 1 C -0.0000000000 -0.0000000000 -0.0050045414
305 2 H 0.0000000000 -0.0019253026 0.0025022707
306 3 H 0.0000000000 0.0019253026 0.0025022707
307
308 Max Gradient : 0.0050045414 0.0001000000 no
309 Max Displacement : 0.0358887243 0.0001000000 no
310 Gradient*Displace: 0.0003651843 0.0001000000 no
311
312 taking step of size 0.057257
313
314 HSOSKS: changing atomic coordinates:
315 Molecular formula: CH2
316 molecule<Molecule>: (
317 symmetry = c2v
318 unit = "angstrom"
319 { n atoms geometry }={
320 1 C [ 0.0000000000 0.0000000000 0.0606021465]
321 2 H [ -0.0000000000 0.9972080001 0.5155568594]
322 3 H [ -0.0000000000 -0.9972080001 0.5155568594]
323 }
324 )
325 Atomic Masses:
326 12.00000 1.00783 1.00783
327
328 SCF::compute: energy accuracy = 6.0053408e-08
329
330 Initializing ShellExtent
331 nshell = 8
332 ncell = 31620
333 ave nsh/cell = 1.76486
334 max nsh/cell = 8
335 nuclear repulsion energy = 6.0587789191
336
337 Using symmetric orthogonalization.
338 n(SO): 10 1 3 5
339 Maximum orthogonalization residual = 4.57428
340 Minimum orthogonalization residual = 0.0371539
341 Total integration points = 4049
342 Integrated electron density error = -0.000041580388
343 iter 1 energy = -38.5358809476 delta = 1.76081e-01
344 Total integration points = 24639
345 Integrated electron density error = 0.000000358813
346 iter 2 energy = -38.5361419458 delta = 1.85249e-03
347 Total integration points = 24639
348 Integrated electron density error = 0.000000362983
349 iter 3 energy = -38.5361520073 delta = 5.18415e-04
350 Total integration points = 46071
351 Integrated electron density error = 0.000000025746
352 iter 4 energy = -38.5361513927 delta = 1.00599e-04
353 Total integration points = 46071
354 Integrated electron density error = 0.000000025747
355 iter 5 energy = -38.5361514707 delta = 2.55320e-05
356 Total integration points = 46071
357 Integrated electron density error = 0.000000025747
358 iter 6 energy = -38.5361514802 delta = 1.19656e-05
359 Total integration points = 46071
360 Integrated electron density error = 0.000000025756
361 iter 7 energy = -38.5361514806 delta = 3.35686e-06
362 Total integration points = 46071
363 Integrated electron density error = 0.000000025756
364 iter 8 energy = -38.5361514806 delta = 8.99811e-07
365 Total integration points = 46071
366 Integrated electron density error = 0.000000025757
367 iter 9 energy = -38.5361514806 delta = 2.26155e-07
368 Total integration points = 46071
369 Integrated electron density error = 0.000000025757
370 iter 10 energy = -38.5361514806 delta = 7.30120e-08
371
372 HOMO is 1 B1 = -0.097365
373 LUMO is 4 A1 = 0.120447
374
375 total scf energy = -38.5361514806
376
377 SCF::compute: gradient accuracy = 6.0053408e-06
378
379 Initializing ShellExtent
380 nshell = 8
381 ncell = 31620
382 ave nsh/cell = 1.76486
383 max nsh/cell = 8
384 Total integration points = 46071
385 Integrated electron density error = 0.000000024448
386 Total Gradient:
387 1 C -0.0000000000 -0.0000000000 -0.0009657547
388 2 H 0.0000000000 -0.0002583652 0.0004828774
389 3 H 0.0000000000 0.0002583652 0.0004828774
390
391 Max Gradient : 0.0009657547 0.0001000000 no
392 Max Displacement : 0.0078829238 0.0001000000 no
393 Gradient*Displace: 0.0000139565 0.0001000000 yes
394
395 taking step of size 0.012371
396
397 HSOSKS: changing atomic coordinates:
398 Molecular formula: CH2
399 molecule<Molecule>: (
400 symmetry = c2v
401 unit = "angstrom"
402 { n atoms geometry }={
403 1 C [ 0.0000000000 0.0000000000 0.0647736105]
404 2 H [ -0.0000000000 0.9998062061 0.5134711274]
405 3 H [ -0.0000000000 -0.9998062061 0.5134711274]
406 }
407 )
408 Atomic Masses:
409 12.00000 1.00783 1.00783
410
411 SCF::compute: energy accuracy = 1.0071805e-08
412
413 Initializing ShellExtent
414 nshell = 8
415 ncell = 31620
416 ave nsh/cell = 1.76448
417 max nsh/cell = 8
418 nuclear repulsion energy = 6.0592125241
419
420 Using symmetric orthogonalization.
421 n(SO): 10 1 3 5
422 Maximum orthogonalization residual = 4.57329
423 Minimum orthogonalization residual = 0.0373196
424 Total integration points = 4049
425 Integrated electron density error = -0.000044993051
426 iter 1 energy = -38.5361396692 delta = 1.75892e-01
427 Total integration points = 46071
428 Integrated electron density error = 0.000000018983
429 iter 2 energy = -38.5361583013 delta = 4.22165e-04
430 Total integration points = 46071
431 Integrated electron density error = 0.000000018992
432 iter 3 energy = -38.5361587993 delta = 1.14439e-04
433 Total integration points = 46071
434 Integrated electron density error = 0.000000019091
435 iter 4 energy = -38.5361588455 delta = 2.30265e-05
436 Total integration points = 46071
437 Integrated electron density error = 0.000000019092
438 iter 5 energy = -38.5361588496 delta = 5.69303e-06
439 Total integration points = 46071
440 Integrated electron density error = 0.000000019092
441 iter 6 energy = -38.5361588500 delta = 2.72964e-06
442 Total integration points = 46071
443 Integrated electron density error = 0.000000019099
444 iter 7 energy = -38.5361588501 delta = 7.19341e-07
445 Total integration points = 46071
446 Integrated electron density error = 0.000000019099
447 iter 8 energy = -38.5361588501 delta = 1.96045e-07
448 Total integration points = 46071
449 Integrated electron density error = 0.000000019099
450 iter 9 energy = -38.5361588501 delta = 4.66264e-08
451 Total integration points = 46071
452 Integrated electron density error = 0.000000019099
453 iter 10 energy = -38.5361588501 delta = 1.50178e-08
454
455 HOMO is 1 B1 = -0.097344
456 LUMO is 4 A1 = 0.119777
457
458 total scf energy = -38.5361588501
459
460 SCF::compute: gradient accuracy = 1.0071805e-06
461
462 Initializing ShellExtent
463 nshell = 8
464 ncell = 31620
465 ave nsh/cell = 1.76448
466 max nsh/cell = 8
467 Total integration points = 46071
468 Integrated electron density error = 0.000000018826
469 Total Gradient:
470 1 C -0.0000000000 -0.0000000000 -0.0000549214
471 2 H -0.0000000000 -0.0000181473 0.0000274607
472 3 H 0.0000000000 0.0000181473 0.0000274607
473
474 Max Gradient : 0.0000549214 0.0001000000 yes
475 Max Displacement : 0.0004937464 0.0001000000 no
476 Gradient*Displace: 0.0000000521 0.0001000000 yes
477
478 taking step of size 0.000778
479
480 HSOSKS: changing atomic coordinates:
481 Molecular formula: CH2
482 molecule<Molecule>: (
483 symmetry = c2v
484 unit = "angstrom"
485 { n atoms geometry }={
486 1 C [ 0.0000000000 0.0000000000 0.0650348898]
487 2 H [ -0.0000000000 0.9999734177 0.5133404877]
488 3 H [ -0.0000000000 -0.9999734177 0.5133404877]
489 }
490 )
491 Atomic Masses:
492 12.00000 1.00783 1.00783
493
494 SCF::compute: energy accuracy = 6.2132775e-10
495
496 Initializing ShellExtent
497 nshell = 8
498 ncell = 31620
499 ave nsh/cell = 1.76452
500 max nsh/cell = 8
501 nuclear repulsion energy = 6.0592096862
502
503 Using symmetric orthogonalization.
504 n(SO): 10 1 3 5
505 Maximum orthogonalization residual = 4.57321
506 Minimum orthogonalization residual = 0.0373303
507 Total integration points = 4049
508 Integrated electron density error = -0.000045340262
509 iter 1 energy = -38.5361523540 delta = 1.75843e-01
510 Total integration points = 46071
511 Integrated electron density error = 0.000000018656
512 iter 2 energy = -38.5361588725 delta = 2.85386e-05
513 Total integration points = 46071
514 Integrated electron density error = 0.000000018655
515 iter 3 energy = -38.5361588760 delta = 6.53577e-06
516 Total integration points = 46071
517 Integrated electron density error = 0.000000018663
518 iter 4 energy = -38.5361588764 delta = 2.63330e-06
519 Total integration points = 46071
520 Integrated electron density error = 0.000000018663
521 iter 5 energy = -38.5361588764 delta = 8.13867e-07
522 Total integration points = 46071
523 Integrated electron density error = 0.000000018664
524 iter 6 energy = -38.5361588764 delta = 1.98645e-07
525 Total integration points = 46071
526 Integrated electron density error = 0.000000018664
527 iter 7 energy = -38.5361588764 delta = 4.74905e-08
528 Total integration points = 46071
529 Integrated electron density error = 0.000000018664
530 iter 8 energy = -38.5361588764 delta = 1.51033e-08
531 Total integration points = 46071
532 Integrated electron density error = 0.000000018664
533 iter 9 energy = -38.5361588764 delta = 3.72306e-09
534 Total integration points = 46071
535 Integrated electron density error = 0.000000018664
536 iter 10 energy = -38.5361588764 delta = 9.81674e-10
537
538 HOMO is 1 B1 = -0.097343
539 LUMO is 4 A1 = 0.119732
540
541 total scf energy = -38.5361588764
542
543 SCF::compute: gradient accuracy = 6.2132775e-08
544
545 Initializing ShellExtent
546 nshell = 8
547 ncell = 31620
548 ave nsh/cell = 1.76452
549 max nsh/cell = 8
550 Total integration points = 46071
551 Integrated electron density error = 0.000000018651
552 Total Gradient:
553 1 C 0.0000000000 0.0000000000 -0.0000008269
554 2 H -0.0000000000 -0.0000000322 0.0000004134
555 3 H -0.0000000000 0.0000000322 0.0000004134
556
557 Max Gradient : 0.0000008269 0.0001000000 yes
558 Max Displacement : 0.0000063017 0.0001000000 yes
559 Gradient*Displace: 0.0000000000 0.0001000000 yes
560
561 All convergence criteria have been met.
562 The optimization has converged.
563
564 Value of the MolecularEnergy: -38.5361588764
565
566 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
567 Function Parameters:
568 value_accuracy = 3.163323e-10 (6.213278e-10) (computed)
569 gradient_accuracy = 3.163323e-08 (6.213278e-08) (computed)
570 hessian_accuracy = 0.000000e+00 (1.000000e-04)
571
572 Molecular Coordinates:
573 IntMolecularCoor Parameters:
574 update_bmat = no
575 scale_bonds = 1
576 scale_bends = 1
577 scale_tors = 1
578 scale_outs = 1
579 symmetry_tolerance = 1.000000e-05
580 simple_tolerance = 1.000000e-03
581 coordinate_tolerance = 1.000000e-07
582 have_fixed_values = 0
583 max_update_steps = 100
584 max_update_disp = 0.500000
585 have_fixed_values = 0
586
587 Molecular formula: CH2
588 molecule<Molecule>: (
589 symmetry = c2v
590 unit = "angstrom"
591 { n atoms geometry }={
592 1 C [ 0.0000000000 0.0000000000 0.0650348898]
593 2 H [ -0.0000000000 0.9999734177 0.5133404877]
594 3 H [ -0.0000000000 -0.9999734177 0.5133404877]
595 }
596 )
597 Atomic Masses:
598 12.00000 1.00783 1.00783
599
600 Bonds:
601 STRE s1 1.09587 1 2 C-H
602 STRE s2 1.09587 1 3 C-H
603 Bends:
604 BEND b1 131.70494 2 1 3 H-C-H
605
606 SymmMolecularCoor Parameters:
607 change_coordinates = no
608 transform_hessian = yes
609 max_kappa2 = 10.000000
610
611 GaussianBasisSet:
612 nbasis = 19
613 nshell = 8
614 nprim = 19
615 name = "6-31G*"
616 Natural Population Analysis:
617 n atom charge ne(S) ne(P) ne(D)
618 1 C -0.287845 3.303263 2.981637 0.002945
619 2 H 0.143923 0.856077
620 3 H 0.143923 0.856077
621
622 SCF Parameters:
623 maxiter = 100
624 density_reset_frequency = 10
625 level_shift = 0.250000
626
627 HSOSSCF Parameters:
628 charge = 0
629 ndocc = 3
630 nsocc = 2
631 docc = [ 2 0 0 1 ]
632 socc = [ 1 0 1 0 ]
633
634 Functional:
635 Standard Density Functional: XALPHA
636 Sum of Functionals:
637 +1.0000000000000000
638 XalphaFunctional: alpha = 0.70000000
639 Integrator:
640 RadialAngularIntegrator:
641 Pruned fine grid employed
642 CPU Wall
643mpqc: 30.56 33.67
644 NAO: 0.02 0.02
645 calc: 30.31 33.42
646 compute gradient: 8.30 9.50
647 nuc rep: 0.00 0.00
648 one electron gradient: 0.11 0.09
649 overlap gradient: 0.03 0.04
650 two electron gradient: 8.16 9.37
651 grad: 8.16 9.37
652 integrate: 6.66 7.86
653 two-body: 0.52 0.55
654 vector: 22.01 23.88
655 density: 0.01 0.04
656 evals: 0.08 0.08
657 extrap: 0.11 0.14
658 fock: 20.67 22.54
659 integrate: 19.16 21.06
660 start thread: 0.15 0.17
661 stop thread: 0.00 0.01
662 input: 0.23 0.23
663 vector: 0.09 0.09
664 density: 0.01 0.00
665 evals: 0.00 0.01
666 extrap: 0.02 0.01
667 fock: 0.04 0.05
668 start thread: 0.00 0.00
669 stop thread: 0.00 0.00
670
671 End Time: Sat Apr 6 14:01:37 2002
672
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