source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_c2h2scf631gsd2hopt.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 15.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n74
7 Start Time: Sun Jan 9 18:53:12 2005
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/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 8 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 1 1 0 4 1 1
33 Maximum orthogonalization residual = 2.07122
34 Minimum orthogonalization residual = 0.115954
35 docc = [ 3 0 0 0 0 2 1 1 ]
36 nbasis = 12
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 26045 bytes
45 integral cache = 31972707 bytes
46 nuclear repulsion energy = 25.3653876497
47
48 2503 integrals
49 iter 1 energy = -75.7984057530 delta = 4.66360e-01
50 2552 integrals
51 iter 2 energy = -75.8545168491 delta = 5.32176e-02
52 2501 integrals
53 iter 3 energy = -75.8559619467 delta = 1.03700e-02
54 2557 integrals
55 iter 4 energy = -75.8559903565 delta = 1.63522e-03
56 2558 integrals
57 iter 5 energy = -75.8559904608 delta = 9.35105e-05
58 2559 integrals
59 iter 6 energy = -75.8559904689 delta = 4.30256e-06
60
61 HOMO is 1 B2u = -0.366169
62 LUMO is 1 B2g = 0.414674
63
64 total scf energy = -75.8559904689
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 10 1 3 3 1 10 3 3
71 Maximum orthogonalization residual = 5.86144
72 Minimum orthogonalization residual = 0.000797682
73 The number of electrons in the projected density = 13.9836
74
75 docc = [ 3 0 0 0 0 2 1 1 ]
76 nbasis = 34
77
78 Molecular formula C2H2
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = opt_c2h2scf631gsd2hopt
83 restart_file = opt_c2h2scf631gsd2hopt.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = no
89 optimize = yes
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94 SCF::compute: energy accuracy = 1.0000000e-06
95
96 integral intermediate storage = 148422 bytes
97 integral cache = 31842058 bytes
98 nuclear repulsion energy = 25.3653876497
99
100 112231 integrals
101 iter 1 energy = -76.7041278191 delta = 1.42517e-01
102 112486 integrals
103 iter 2 energy = -76.8094559384 delta = 2.30034e-02
104 112313 integrals
105 iter 3 energy = -76.8152678970 delta = 4.77980e-03
106 112503 integrals
107 iter 4 energy = -76.8158942204 delta = 1.75273e-03
108 112413 integrals
109 iter 5 energy = -76.8159430267 delta = 4.18508e-04
110 112503 integrals
111 iter 6 energy = -76.8159464438 delta = 1.54464e-04
112 112506 integrals
113 iter 7 energy = -76.8159464637 delta = 1.42384e-05
114
115 HOMO is 1 B2u = -0.410619
116 LUMO is 1 B3g = 0.230856
117
118 total scf energy = -76.8159464637
119
120 SCF::compute: gradient accuracy = 1.0000000e-04
121
122 Total Gradient:
123 1 H 0.0000000000 0.0000000000 0.0111039707
124 2 C 0.0000000000 0.0000000000 -0.0793275698
125 3 C 0.0000000000 0.0000000000 0.0793275698
126 4 H 0.0000000000 0.0000000000 -0.0111039707
127
128 Max Gradient : 0.0793275698 0.0001000000 no
129 Max Displacement : 0.0234539395 0.0001000000 no
130 Gradient*Displace: 0.0038850239 0.0001000000 no
131
132 taking step of size 0.064047
133
134 CLHF: changing atomic coordinates:
135 Molecular formula: C2H2
136 molecule<Molecule>: (
137 symmetry = d2h
138 unit = "angstrom"
139 { n atoms geometry }={
140 1 H [ 0.0000000000 0.0000000000 1.6460936886]
141 2 C [ 0.0000000000 0.0000000000 0.5924112912]
142 3 C [ 0.0000000000 0.0000000000 -0.5924112912]
143 4 H [ 0.0000000000 0.0000000000 -1.6460936886]
144 }
145 )
146 Atomic Masses:
147 1.00783 12.00000 12.00000 1.00783
148
149 SCF::compute: energy accuracy = 2.9672670e-06
150
151 integral intermediate storage = 148422 bytes
152 integral cache = 31842058 bytes
153 nuclear repulsion energy = 25.1027912800
154
155 Using symmetric orthogonalization.
156 n(basis): 10 1 3 3 1 10 3 3
157 Maximum orthogonalization residual = 5.82551
158 Minimum orthogonalization residual = 0.000901817
159 112251 integrals
160 iter 1 energy = -76.8130560114 delta = 1.39658e-01
161 112493 integrals
162 iter 2 energy = -76.8177339760 delta = 1.31177e-02
163 112263 integrals
164 iter 3 energy = -76.8178026473 delta = 1.58968e-03
165 112503 integrals
166 iter 4 energy = -76.8178075151 delta = 2.18677e-04
167 112342 integrals
168 iter 5 energy = -76.8178080151 delta = 4.03846e-05
169 112506 integrals
170 iter 6 energy = -76.8178080462 delta = 1.34796e-05
171
172 HOMO is 1 B2u = -0.404701
173 LUMO is 1 B2g = 0.222397
174
175 total scf energy = -76.8178080462
176
177 SCF::compute: gradient accuracy = 2.9672670e-04
178
179 Total Gradient:
180 1 H 0.0000000000 0.0000000000 -0.0028546626
181 2 C 0.0000000000 0.0000000000 0.0013531695
182 3 C 0.0000000000 0.0000000000 -0.0013531695
183 4 H 0.0000000000 0.0000000000 0.0028546626
184
185 Max Gradient : 0.0028546626 0.0001000000 no
186 Max Displacement : 0.0081409981 0.0001000000 no
187 Gradient*Displace: 0.0000444392 0.0001000000 yes
188
189 taking step of size 0.010555
190
191 CLHF: changing atomic coordinates:
192 Molecular formula: C2H2
193 molecule<Molecule>: (
194 symmetry = d2h
195 unit = "angstrom"
196 { n atoms geometry }={
197 1 H [ 0.0000000000 0.0000000000 1.6504017196]
198 2 C [ 0.0000000000 0.0000000000 0.5928102519]
199 3 C [ 0.0000000000 0.0000000000 -0.5928102519]
200 4 H [ 0.0000000000 0.0000000000 -1.6504017196]
201 }
202 )
203 Atomic Masses:
204 1.00783 12.00000 12.00000 1.00783
205
206 SCF::compute: energy accuracy = 1.9581893e-07
207
208 integral intermediate storage = 148422 bytes
209 integral cache = 31842058 bytes
210 nuclear repulsion energy = 25.0633227622
211
212 Using symmetric orthogonalization.
213 n(basis): 10 1 3 3 1 10 3 3
214 Maximum orthogonalization residual = 5.81975
215 Minimum orthogonalization residual = 0.000910205
216 112223 integrals
217 iter 1 energy = -76.8178031811 delta = 1.38360e-01
218 112503 integrals
219 iter 2 energy = -76.8178251565 delta = 3.18210e-04
220 112273 integrals
221 iter 3 energy = -76.8178257313 delta = 5.93758e-05
222 112506 integrals
223 iter 4 energy = -76.8178257741 delta = 1.26555e-05
224 112428 integrals
225 iter 5 energy = -76.8178257785 delta = 4.58778e-06
226 112507 integrals
227 iter 6 energy = -76.8178257786 delta = 1.04138e-06
228
229 HOMO is 1 B2u = -0.404467
230 LUMO is 1 B2g = 0.222260
231
232 total scf energy = -76.8178257786
233
234 SCF::compute: gradient accuracy = 1.9581893e-05
235
236 Total Gradient:
237 1 H 0.0000000000 0.0000000000 0.0005511433
238 2 C 0.0000000000 0.0000000000 -0.0001268210
239 3 C 0.0000000000 0.0000000000 0.0001268210
240 4 H 0.0000000000 0.0000000000 -0.0005511433
241
242 Max Gradient : 0.0005511433 0.0001000000 no
243 Max Displacement : 0.0013599661 0.0001000000 no
244 Gradient*Displace: 0.0000014578 0.0001000000 yes
245
246 taking step of size 0.001724
247
248 CLHF: changing atomic coordinates:
249 Molecular formula: C2H2
250 molecule<Molecule>: (
251 symmetry = d2h
252 unit = "angstrom"
253 { n atoms geometry }={
254 1 H [ 0.0000000000 0.0000000000 1.6496820565]
255 2 C [ 0.0000000000 0.0000000000 0.5927242465]
256 3 C [ 0.0000000000 0.0000000000 -0.5927242465]
257 4 H [ 0.0000000000 0.0000000000 -1.6496820565]
258 }
259 )
260 Atomic Masses:
261 1.00783 12.00000 12.00000 1.00783
262
263 SCF::compute: energy accuracy = 4.2559221e-08
264
265 integral intermediate storage = 148422 bytes
266 integral cache = 31842058 bytes
267 nuclear repulsion energy = 25.0703409132
268
269 Using symmetric orthogonalization.
270 n(basis): 10 1 3 3 1 10 3 3
271 Maximum orthogonalization residual = 5.82077
272 Minimum orthogonalization residual = 0.00090862
273 112223 integrals
274 iter 1 energy = -76.8178258132 delta = 1.38356e-01
275 112505 integrals
276 iter 2 energy = -76.8178264972 delta = 5.47705e-05
277 112411 integrals
278 iter 3 energy = -76.8178265131 delta = 9.93856e-06
279 112506 integrals
280 iter 4 energy = -76.8178265143 delta = 2.01868e-06
281 112329 integrals
282 iter 5 energy = -76.8178265144 delta = 7.69220e-07
283 112507 integrals
284 iter 6 energy = -76.8178265144 delta = 1.52775e-07
285
286 HOMO is 1 B2u = -0.404515
287 LUMO is 1 B2g = 0.222296
288
289 total scf energy = -76.8178265144
290
291 SCF::compute: gradient accuracy = 4.2559221e-06
292
293 Total Gradient:
294 1 H 0.0000000000 0.0000000000 0.0000044990
295 2 C 0.0000000000 0.0000000000 0.0000021474
296 3 C 0.0000000000 0.0000000000 -0.0000021474
297 4 H 0.0000000000 0.0000000000 -0.0000044990
298 NOTICE: function()->actual_gradient_accuracy() > accuracy_:
299 function()->actual_gradient_accuracy() = 2.53393312e-06
300 accuracy_ = 4.59931151e-07
301
302 SCF::compute: energy accuracy = 4.5993115e-09
303
304 integral intermediate storage = 148422 bytes
305 integral cache = 31842058 bytes
306 nuclear repulsion energy = 25.0703409132
307
308 112223 integrals
309 iter 1 energy = -76.8178264992 delta = 1.38357e-01
310 112507 integrals
311 iter 2 energy = -76.8178265144 delta = 1.47499e-07
312 112427 integrals
313 iter 3 energy = -76.8178265144 delta = 6.45718e-08
314 112353 integrals
315 iter 4 energy = -76.8178265144 delta = 3.06118e-08
316 112384 integrals
317 iter 5 energy = -76.8178265144 delta = 3.98804e-08
318 112215 integrals
319 iter 6 energy = -76.8178265144 delta = 1.66289e-08
320
321 HOMO is 1 B2u = -0.404515
322 LUMO is 1 B2g = 0.222296
323
324 total scf energy = -76.8178265144
325
326 SCF::compute: gradient accuracy = 4.5993115e-07
327
328 Total Gradient:
329 1 H 0.0000000000 0.0000000000 0.0000045007
330 2 C 0.0000000000 0.0000000000 0.0000021442
331 3 C 0.0000000000 0.0000000000 -0.0000021442
332 4 H 0.0000000000 0.0000000000 -0.0000045007
333
334 Max Gradient : 0.0000045007 0.0001000000 yes
335 Max Displacement : 0.0000124230 0.0001000000 yes
336 Gradient*Displace: 0.0000000001 0.0001000000 yes
337
338 All convergence criteria have been met.
339 The optimization has converged.
340
341 Value of the MolecularEnergy: -76.8178265144
342
343 Function Parameters:
344 value_accuracy = 3.255018e-09 (4.599312e-09) (computed)
345 gradient_accuracy = 3.255018e-07 (4.599312e-07) (computed)
346 hessian_accuracy = 0.000000e+00 (1.000000e-04)
347
348 Molecular Coordinates:
349 IntMolecularCoor Parameters:
350 update_bmat = no
351 scale_bonds = 1
352 scale_bends = 1
353 scale_tors = 1
354 scale_outs = 1
355 symmetry_tolerance = 1.000000e-05
356 simple_tolerance = 1.000000e-03
357 coordinate_tolerance = 1.000000e-07
358 have_fixed_values = 0
359 max_update_steps = 100
360 max_update_disp = 0.500000
361 have_fixed_values = 0
362
363 Molecular formula: C2H2
364 molecule<Molecule>: (
365 symmetry = d2h
366 unit = "angstrom"
367 { n atoms geometry }={
368 1 H [ 0.0000000000 0.0000000000 1.6496820565]
369 2 C [ 0.0000000000 0.0000000000 0.5927242465]
370 3 C [ 0.0000000000 0.0000000000 -0.5927242465]
371 4 H [ 0.0000000000 0.0000000000 -1.6496820565]
372 }
373 )
374 Atomic Masses:
375 1.00783 12.00000 12.00000 1.00783
376
377 Bonds:
378 STRE s1 1.05696 1 2 H-C
379 STRE s2 1.18545 2 3 C-C
380 STRE s3 1.05696 3 4 C-H
381 Bends:
382 LINIP b1 0.00000 1 2 3 H-C-C
383 LINOP b2 0.00000 1 2 3 H-C-C
384 LINIP b3 0.00000 2 3 4 C-C-H
385 LINOP b4 0.00000 2 3 4 C-C-H
386 Torsions:
387 STOR st1 -0.00000 1 2 3 4 H-C-C-H
388
389 SymmMolecularCoor Parameters:
390 change_coordinates = no
391 transform_hessian = yes
392 max_kappa2 = 10.000000
393
394 GaussianBasisSet:
395 nbasis = 34
396 nshell = 12
397 nprim = 30
398 name = "6-31G*"
399 Natural Population Analysis:
400 n atom charge ne(S) ne(P) ne(D)
401 1 H 0.239001 0.760999
402 2 C -0.239001 2.997586 3.234686 0.006729
403 3 C -0.239001 2.997586 3.234686 0.006729
404 4 H 0.239001 0.760999
405
406 SCF Parameters:
407 maxiter = 40
408 density_reset_frequency = 10
409 level_shift = 0.000000
410
411 CLSCF Parameters:
412 charge = 0
413 ndocc = 7
414 docc = [ 3 0 0 0 0 2 1 1 ]
415
416 The following keywords in "opt_c2h2scf631gsd2hopt.in" were ignored:
417 mpqc:mole:guess_wavefunction:multiplicity
418 mpqc:mole:multiplicity
419
420 CPU Wall
421mpqc: 1.96 1.95
422 NAO: 0.03 0.02
423 calc: 1.80 1.80
424 compute gradient: 1.01 1.01
425 nuc rep: 0.00 0.00
426 one electron gradient: 0.12 0.11
427 overlap gradient: 0.05 0.05
428 two electron gradient: 0.84 0.85
429 contribution: 0.66 0.66
430 start thread: 0.66 0.66
431 stop thread: 0.00 0.00
432 setup: 0.18 0.19
433 vector: 0.78 0.78
434 density: 0.01 0.02
435 evals: 0.04 0.03
436 extrap: 0.05 0.05
437 fock: 0.59 0.60
438 accum: 0.00 0.00
439 ao_gmat: 0.39 0.37
440 start thread: 0.39 0.37
441 stop thread: 0.00 0.00
442 init pmax: 0.00 0.00
443 local data: 0.02 0.01
444 setup: 0.07 0.09
445 sum: 0.00 0.00
446 symm: 0.08 0.11
447 input: 0.13 0.13
448 vector: 0.04 0.04
449 density: 0.00 0.00
450 evals: 0.00 0.00
451 extrap: 0.02 0.01
452 fock: 0.02 0.02
453 accum: 0.00 0.00
454 ao_gmat: 0.01 0.01
455 start thread: 0.01 0.01
456 stop thread: 0.00 0.00
457 init pmax: 0.00 0.00
458 local data: 0.00 0.00
459 setup: 0.00 0.01
460 sum: 0.00 0.00
461 symm: 0.01 0.01
462
463 End Time: Sun Jan 9 18:53:14 2005
464
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