source: ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.out@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 17.2 KB
RevLine 
[398fcd]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 14:01:37 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 USCF::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 alpha = [ 3 0 1 1 ]
35 beta = [ 2 0 0 1 ]
36
37 USCF::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 = -38.4003011385 delta = 1.24674e-01
47 iter 3 energy = -38.4180544451 delta = 4.28738e-02
48 iter 4 energy = -38.4207818964 delta = 1.77645e-02
49 iter 5 energy = -38.4210039537 delta = 4.15403e-03
50 iter 6 energy = -38.4210309242 delta = 1.17802e-03
51 iter 7 energy = -38.4210325834 delta = 2.78023e-04
52 iter 8 energy = -38.4210326590 delta = 6.34829e-05
53 iter 9 energy = -38.4210326633 delta = 1.34588e-05
54 iter 10 energy = -38.4210326648 delta = 5.94892e-06
55 iter 11 energy = -38.4210326652 delta = 3.49557e-06
56
57 <S^2>exact = 2.000000
58 <S^2> = 2.004930
59
60 total scf energy = -38.4210326652
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 5
65 Using symmetric orthogonalization.
66 n(SO): 10 1 3 5
67 Maximum orthogonalization residual = 4.63968
68 Minimum orthogonalization residual = 0.0296946
69 The number of electrons in the projected density = 4.99258
70
71 Projecting the guess density.
72
73 The number of electrons in the guess density = 3
74 The number of electrons in the projected density = 2.99826
75
76 alpha = [ 3 0 1 1 ]
77 beta = [ 2 0 0 1 ]
78
79 Molecular formula CH2
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = input_uhfch2opt
84 restart_file = input_uhfch2opt.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = no
90 optimize = yes
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-06
96
97 nuclear repulsion energy = 6.0605491858
98
99 iter 1 energy = -38.8387714381 delta = 1.79613e-01
100 iter 2 energy = -38.8954139167 delta = 2.21068e-02
101 iter 3 energy = -38.9018480424 delta = 6.51394e-03
102 iter 4 energy = -38.9035861149 delta = 3.97300e-03
103 iter 5 energy = -38.9039210072 delta = 2.09664e-03
104 iter 6 energy = -38.9039523984 delta = 6.11878e-04
105 iter 7 energy = -38.9039568932 delta = 1.73667e-04
106 iter 8 energy = -38.9039583618 delta = 6.25609e-05
107 iter 9 energy = -38.9039588835 delta = 3.09399e-05
108 iter 10 energy = -38.9039590343 delta = 2.30625e-05
109 iter 11 energy = -38.9039588074 delta = 1.16592e-05
110 iter 12 energy = -38.9039588082 delta = 1.98563e-06
111
112 <S^2>exact = 2.000000
113 <S^2> = 2.005235
114
115 total scf energy = -38.9039588082
116
117 SCF::compute: gradient accuracy = 1.0000000e-04
118
119 Total Gradient:
120 1 C 0.0000000000 0.0000000000 -0.0723437546
121 2 H -0.0000000000 -0.0098596415 0.0361718773
122 3 H -0.0000000000 0.0098596415 0.0361718773
123
124 Max Gradient : 0.0723437546 0.0001000000 no
125 Max Displacement : 0.1631551167 0.0001000000 no
126 Gradient*Displace: 0.0199812367 0.0001000000 no
127
128 taking step of size 0.267137
129
130 UHF: changing atomic coordinates:
131 Molecular formula: CH2
132 molecule<Molecule>: (
133 symmetry = c2v
134 unit = "angstrom"
135 { n atoms geometry }={
136 1 C [ 0.0000000000 0.0000000000 -0.0137567358]
137 2 H [ -0.0000000000 0.9180872040 0.5527363005]
138 3 H [ -0.0000000000 -0.9180872040 0.5527363005]
139 }
140 )
141 Atomic Masses:
142 12.00000 1.00783 1.00783
143
144 SCF::compute: energy accuracy = 5.4104318e-07
145
146 nuclear repulsion energy = 6.1745107878
147
148 Using symmetric orthogonalization.
149 n(SO): 10 1 3 5
150 Maximum orthogonalization residual = 4.64406
151 Minimum orthogonalization residual = 0.0315744
152 iter 1 energy = -38.9118588251 delta = 1.76426e-01
153 iter 2 energy = -38.9170880649 delta = 6.33353e-03
154 iter 3 energy = -38.9176772290 delta = 2.45920e-03
155 iter 4 energy = -38.9178222790 delta = 1.20300e-03
156 iter 5 energy = -38.9178640234 delta = 6.58936e-04
157 iter 6 energy = -38.9178719888 delta = 3.15406e-04
158 iter 7 energy = -38.9178725731 delta = 1.02172e-04
159 iter 8 energy = -38.9178726042 delta = 2.96979e-05
160 iter 9 energy = -38.9178726066 delta = 7.77832e-06
161 iter 10 energy = -38.9178726069 delta = 2.02350e-06
162
163 <S^2>exact = 2.000000
164 <S^2> = 2.007297
165
166 total scf energy = -38.9178726069
167
168 SCF::compute: gradient accuracy = 5.4104318e-05
169
170 Total Gradient:
171 1 C 0.0000000000 -0.0000000000 -0.0281975700
172 2 H -0.0000000000 -0.0059669031 0.0140987850
173 3 H -0.0000000000 0.0059669031 0.0140987850
174
175 Max Gradient : 0.0281975700 0.0001000000 no
176 Max Displacement : 0.1186744440 0.0001000000 no
177 Gradient*Displace: 0.0060138230 0.0001000000 no
178
179 taking step of size 0.193980
180
181 UHF: changing atomic coordinates:
182 Molecular formula: CH2
183 molecule<Molecule>: (
184 symmetry = c2v
185 unit = "angstrom"
186 { n atoms geometry }={
187 1 C [ 0.0000000000 0.0000000000 0.0490430801]
188 2 H [ -0.0000000000 0.9621783344 0.5213363926]
189 3 H [ -0.0000000000 -0.9621783344 0.5213363926]
190 }
191 )
192 Atomic Masses:
193 12.00000 1.00783 1.00783
194
195 SCF::compute: energy accuracy = 2.5150530e-07
196
197 nuclear repulsion energy = 6.1994809536
198
199 Using symmetric orthogonalization.
200 n(SO): 10 1 3 5
201 Maximum orthogonalization residual = 4.63046
202 Minimum orthogonalization residual = 0.0342926
203 iter 1 energy = -38.9178860785 delta = 1.75832e-01
204 iter 2 energy = -38.9208696990 delta = 3.92458e-03
205 iter 3 energy = -38.9212177640 delta = 1.74511e-03
206 iter 4 energy = -38.9213136287 delta = 9.88672e-04
207 iter 5 energy = -38.9213425432 delta = 6.25049e-04
208 iter 6 energy = -38.9213463996 delta = 2.73717e-04
209 iter 7 energy = -38.9213466611 delta = 1.00625e-04
210 iter 8 energy = -38.9213467090 delta = 2.82291e-05
211 iter 9 energy = -38.9213467192 delta = 7.50091e-06
212 iter 10 energy = -38.9213467203 delta = 1.49340e-06
213 iter 11 energy = -38.9213467192 delta = 6.16367e-07
214 iter 12 energy = -38.9213467193 delta = 3.80071e-07
215
216 <S^2>exact = 2.000000
217 <S^2> = 2.009858
218
219 total scf energy = -38.9213467193
220
221 SCF::compute: gradient accuracy = 2.5150530e-05
222
223 Total Gradient:
224 1 C 0.0000000000 0.0000000000 -0.0050555497
225 2 H -0.0000000000 -0.0013464442 0.0025277749
226 3 H -0.0000000000 0.0013464442 0.0025277749
227
228 Max Gradient : 0.0050555497 0.0001000000 no
229 Max Displacement : 0.0273343395 0.0001000000 no
230 Gradient*Displace: 0.0002569674 0.0001000000 no
231
232 taking step of size 0.044419
233
234 UHF: changing atomic coordinates:
235 Molecular formula: CH2
236 molecule<Molecule>: (
237 symmetry = c2v
238 unit = "angstrom"
239 { n atoms geometry }={
240 1 C [ 0.0000000000 0.0000000000 0.0635077906]
241 2 H [ -0.0000000000 0.9719413575 0.5141040373]
242 3 H [ -0.0000000000 -0.9719413575 0.5141040373]
243 }
244 )
245 Atomic Masses:
246 12.00000 1.00783 1.00783
247
248 SCF::compute: energy accuracy = 5.1002684e-08
249
250 nuclear repulsion energy = 6.1996632888
251
252 Using symmetric orthogonalization.
253 n(SO): 10 1 3 5
254 Maximum orthogonalization residual = 4.62602
255 Minimum orthogonalization residual = 0.0349674
256 iter 1 energy = -38.9212964375 delta = 1.75234e-01
257 iter 2 energy = -38.9214637894 delta = 8.84746e-04
258 iter 3 energy = -38.9214849054 delta = 4.21130e-04
259 iter 4 energy = -38.9214911212 delta = 2.57017e-04
260 iter 5 energy = -38.9214929992 delta = 1.71782e-04
261 iter 6 energy = -38.9214931889 delta = 6.62283e-05
262 iter 7 energy = -38.9214903619 delta = 2.50671e-05
263 iter 8 energy = -38.9214903652 delta = 6.72550e-06
264 iter 9 energy = -38.9214903658 delta = 1.51030e-06
265 iter 10 energy = -38.9214903660 delta = 7.50220e-07
266 iter 11 energy = -38.9214932090 delta = 2.76207e-07
267 iter 12 energy = -38.9214932090 delta = 9.41739e-08
268 iter 13 energy = -38.9214932090 delta = 6.49132e-08
269 iter 14 energy = -38.9214932090 delta = 1.40145e-07
270
271 <S^2>exact = 2.000000
272 <S^2> = 2.010622
273
274 total scf energy = -38.9214932090
275
276 SCF::compute: gradient accuracy = 5.1002684e-06
277
278 Total Gradient:
279 1 C 0.0000000000 -0.0000000000 -0.0008445136
280 2 H -0.0000000000 -0.0001010795 0.0004222568
281 3 H -0.0000000000 0.0001010795 0.0004222568
282
283 Max Gradient : 0.0008445136 0.0001000000 no
284 Max Displacement : 0.0049450047 0.0001000000 no
285 Gradient*Displace: 0.0000068353 0.0001000000 yes
286
287 taking step of size 0.007861
288
289 UHF: changing atomic coordinates:
290 Molecular formula: CH2
291 molecule<Molecule>: (
292 symmetry = c2v
293 unit = "angstrom"
294 { n atoms geometry }={
295 1 C [ 0.0000000000 0.0000000000 0.0661245746]
296 2 H [ -0.0000000000 0.9734363761 0.5127956453]
297 3 H [ -0.0000000000 -0.9734363761 0.5127956453]
298 }
299 )
300 Atomic Masses:
301 12.00000 1.00783 1.00783
302
303 SCF::compute: energy accuracy = 6.8779069e-09
304
305 nuclear repulsion energy = 6.2008302171
306
307 Using symmetric orthogonalization.
308 n(SO): 10 1 3 5
309 Maximum orthogonalization residual = 4.62567
310 Minimum orthogonalization residual = 0.0350676
311 iter 1 energy = -38.9214903824 delta = 1.75103e-01
312 iter 2 energy = -38.9214957589 delta = 1.65377e-04
313 iter 3 energy = -38.9214964655 delta = 7.93117e-05
314 iter 4 energy = -38.9214966794 delta = 4.87728e-05
315 iter 5 energy = -38.9214967447 delta = 3.19880e-05
316 iter 6 energy = -38.9214967528 delta = 1.34212e-05
317 iter 7 energy = -38.9214967535 delta = 5.10195e-06
318 iter 8 energy = -38.9214967536 delta = 1.40202e-06
319 iter 9 energy = -38.9214967536 delta = 3.47514e-07
320 iter 10 energy = -38.9214967536 delta = 7.76211e-08
321 iter 11 energy = -38.9214967536 delta = 5.30724e-08
322 iter 12 energy = -38.9214967536 delta = 3.49585e-08
323 iter 13 energy = -38.9214967536 delta = 1.20331e-08
324
325 <S^2>exact = 2.000000
326 <S^2> = 2.010761
327
328 total scf energy = -38.9214967536
329
330 SCF::compute: gradient accuracy = 6.8779069e-07
331
332 Total Gradient:
333 1 C 0.0000000000 0.0000000000 -0.0000068158
334 2 H -0.0000000000 -0.0000388572 0.0000034079
335 3 H -0.0000000000 0.0000388572 0.0000034079
336
337 Max Gradient : 0.0000388572 0.0001000000 yes
338 Max Displacement : 0.0002372060 0.0001000000 no
339 Gradient*Displace: 0.0000000204 0.0001000000 yes
340
341 taking step of size 0.000380
342
343 UHF: changing atomic coordinates:
344 Molecular formula: CH2
345 molecule<Molecule>: (
346 symmetry = c2v
347 unit = "angstrom"
348 { n atoms geometry }={
349 1 C [ 0.0000000000 0.0000000000 0.0662256311]
350 2 H [ -0.0000000000 0.9735619001 0.5127451171]
351 3 H [ -0.0000000000 -0.9735619001 0.5127451171]
352 }
353 )
354 Atomic Masses:
355 12.00000 1.00783 1.00783
356
357 SCF::compute: energy accuracy = 5.7704641e-10
358
359 nuclear repulsion energy = 6.2005134937
360
361 Using symmetric orthogonalization.
362 n(SO): 10 1 3 5
363 Maximum orthogonalization residual = 4.62552
364 Minimum orthogonalization residual = 0.0350774
365 iter 1 energy = -38.9214967472 delta = 1.75074e-01
366 iter 2 energy = -38.9214967607 delta = 8.17012e-06
367 iter 3 energy = -38.9214967621 delta = 2.90098e-06
368 iter 4 energy = -38.9214967624 delta = 1.56280e-06
369 iter 5 energy = -38.9214967626 delta = 1.12024e-06
370 iter 6 energy = -38.9214967626 delta = 6.52077e-07
371 iter 7 energy = -38.9214967626 delta = 2.76352e-07
372 iter 8 energy = -38.9214967626 delta = 1.01762e-07
373 iter 9 energy = -38.9214967626 delta = 2.48457e-08
374 iter 10 energy = -38.9214967626 delta = 7.23859e-09
375 iter 11 energy = -38.9214967626 delta = 6.90695e-09
376 iter 12 energy = -38.9214967626 delta = 6.68513e-09
377 iter 13 energy = -38.9214967626 delta = 5.23641e-09
378 iter 14 energy = -38.9214967626 delta = 3.01457e-09
379 iter 15 energy = -38.9214967626 delta = 1.40280e-09
380
381 <S^2>exact = 2.000000
382 <S^2> = 2.010769
383
384 total scf energy = -38.9214967626
385
386 SCF::compute: gradient accuracy = 5.7704641e-08
387
388 Total Gradient:
389 1 C 0.0000000000 0.0000000000 -0.0000075184
390 2 H -0.0000000000 0.0000095430 0.0000037592
391 3 H -0.0000000000 -0.0000095430 0.0000037592
392
393 Max Gradient : 0.0000095430 0.0001000000 yes
394 Max Displacement : 0.0000244396 0.0001000000 yes
395 Gradient*Displace: 0.0000000005 0.0001000000 yes
396
397 All convergence criteria have been met.
398 The optimization has converged.
399
400 Value of the MolecularEnergy: -38.9214967626
401
402 Function Parameters:
403 value_accuracy = 1.626125e-10 (5.770464e-10) (computed)
404 gradient_accuracy = 1.626125e-08 (5.770464e-08) (computed)
405 hessian_accuracy = 0.000000e+00 (1.000000e-04)
406
407 Molecular Coordinates:
408 IntMolecularCoor Parameters:
409 update_bmat = no
410 scale_bonds = 1
411 scale_bends = 1
412 scale_tors = 1
413 scale_outs = 1
414 symmetry_tolerance = 1.000000e-05
415 simple_tolerance = 1.000000e-03
416 coordinate_tolerance = 1.000000e-07
417 have_fixed_values = 0
418 max_update_steps = 100
419 max_update_disp = 0.500000
420 have_fixed_values = 0
421
422 Molecular formula: CH2
423 molecule<Molecule>: (
424 symmetry = c2v
425 unit = "angstrom"
426 { n atoms geometry }={
427 1 C [ 0.0000000000 0.0000000000 0.0662256311]
428 2 H [ -0.0000000000 0.9735619001 0.5127451171]
429 3 H [ -0.0000000000 -0.9735619001 0.5127451171]
430 }
431 )
432 Atomic Masses:
433 12.00000 1.00783 1.00783
434
435 Bonds:
436 STRE s1 1.07107 1 2 C-H
437 STRE s2 1.07107 1 3 C-H
438 Bends:
439 BEND b1 130.72334 2 1 3 H-C-H
440
441 SymmMolecularCoor Parameters:
442 change_coordinates = no
443 transform_hessian = yes
444 max_kappa2 = 10.000000
445
446 GaussianBasisSet:
447 nbasis = 19
448 nshell = 8
449 nprim = 19
450 name = "6-31G*"
451 Natural Population Analysis:
452 n atom charge ne(S) ne(P) ne(D)
453 1 C -0.225970 3.254579 2.965977 0.005413
454 2 H 0.112985 0.887015
455 3 H 0.112985 0.887015
456
457 SCF Parameters:
458 maxiter = 100
459 density_reset_frequency = 10
460 level_shift = 0.250000
461
462 UnrestrictedSCF Parameters:
463 charge = 0
464 nalpha = 5
465 nbeta = 3
466 alpha = [ 3 0 1 1 ]
467 beta = [ 2 0 0 1 ]
468
469 CPU Wall
470mpqc: 2.52 2.55
471 NAO: 0.02 0.02
472 calc: 2.24 2.27
473 compute gradient: 0.66 0.69
474 nuc rep: 0.00 0.00
475 one electron gradient: 0.11 0.09
476 overlap gradient: 0.04 0.03
477 two electron gradient: 0.51 0.56
478 vector: 1.56 1.55
479 density: 0.06 0.05
480 evals: 0.12 0.11
481 extrap: 0.16 0.16
482 fock: 1.07 1.05
483 start thread: 0.21 0.19
484 stop thread: 0.00 0.01
485 input: 0.26 0.25
486 vector: 0.11 0.10
487 density: 0.01 0.01
488 evals: 0.00 0.01
489 extrap: 0.02 0.02
490 fock: 0.07 0.06
491 start thread: 0.01 0.00
492 stop thread: 0.00 0.00
493
494 End Time: Sat Apr 6 14:01:40 2002
495
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