source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc1opt.out

Candidate_v1.6.1
Last change on this file 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: 14.8 KB
RevLine 
[398fcd]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:34:25 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2o_scfsto3gc1opt
39 restart_file = h2o_scfsto3gc1opt.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = no
45 optimize = yes
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-06
51
52 integral intermediate storage = 31876 bytes
53 integral cache = 31967676 bytes
54 Using symmetric orthogonalization.
55 n(SO): 7
56 Maximum orthogonalization residual = 1.9104
57 Minimum orthogonalization residual = 0.344888
58 Using symmetric orthogonalization.
59 n(SO): 7
60 Maximum orthogonalization residual = 1.9104
61 Minimum orthogonalization residual = 0.344888
62 Using guess wavefunction as starting vector
63
64 SCF::compute: energy accuracy = 1.0000000e-06
65
66 integral intermediate storage = 31876 bytes
67 integral cache = 31967676 bytes
68 Starting from core Hamiltonian guess
69
70 nuclear repulsion energy = 9.1571164588
71
72 733 integrals
73 iter 1 energy = -74.6468200575 delta = 7.47196e-01
74 733 integrals
75 iter 2 energy = -74.9403205745 delta = 2.23216e-01
76 733 integrals
77 iter 3 energy = -74.9595428818 delta = 6.69340e-02
78 733 integrals
79 iter 4 energy = -74.9606520926 delta = 2.02576e-02
80 733 integrals
81 iter 5 energy = -74.9607020706 delta = 4.09811e-03
82 733 integrals
83 iter 6 energy = -74.9607024821 delta = 3.66040e-04
84 733 integrals
85 iter 7 energy = -74.9607024827 delta = 1.47732e-05
86
87 HOMO is 5 A = -0.386942
88 LUMO is 6 A = 0.592900
89
90 total scf energy = -74.9607024827
91
92 nuclear repulsion energy = 9.1571164588
93
94 733 integrals
95 iter 1 energy = -74.9607024827 delta = 7.72168e-01
96 733 integrals
97 iter 2 energy = -74.9607024827 delta = 6.14966e-10
98
99 HOMO is 5 A = -0.386942
100 LUMO is 6 A = 0.592900
101
102 total scf energy = -74.9607024827
103
104 SCF::compute: gradient accuracy = 1.0000000e-04
105
106 Total Gradient:
107 1 O -0.0000000000 0.0000000000 -0.0729842490
108 2 H -0.0120904564 0.0000000000 0.0364921245
109 3 H 0.0120904564 0.0000000000 0.0364921245
110
111 Max Gradient : 0.0729842490 0.0001000000 no
112 Max Displacement : 0.1100275815 0.0001000000 no
113 Gradient*Displace: 0.0116038775 0.0001000000 no
114
115 taking step of size 0.195457
116
117 CLHF: changing atomic coordinates:
118 Molecular formula: H2O
119 molecule<Molecule>: (
120 symmetry = c1
121 unit = "angstrom"
122 { n atoms geometry }={
123 1 O [ -0.0000000000 -0.0000000000 0.4275970369]
124 2 H [ 0.7743131296 0.0000000000 -0.2137985184]
125 3 H [ -0.7743131296 0.0000000000 -0.2137985184]
126 }
127 )
128 Atomic Masses:
129 15.99491 1.00783 1.00783
130
131 SCF::compute: energy accuracy = 6.0140210e-07
132
133 integral intermediate storage = 31876 bytes
134 integral cache = 31967676 bytes
135 nuclear repulsion energy = 8.7625686681
136
137 Using symmetric orthogonalization.
138 n(SO): 7
139 Maximum orthogonalization residual = 1.88345
140 Minimum orthogonalization residual = 0.373661
141 733 integrals
142 iter 1 energy = -74.9600557457 delta = 7.66216e-01
143 733 integrals
144 iter 2 energy = -74.9645681484 delta = 3.07904e-02
145 733 integrals
146 iter 3 energy = -74.9652139114 delta = 1.22430e-02
147 733 integrals
148 iter 4 energy = -74.9652936737 delta = 5.30781e-03
149 733 integrals
150 iter 5 energy = -74.9652956044 delta = 6.65831e-04
151 733 integrals
152 iter 6 energy = -74.9652956528 delta = 1.17553e-04
153 733 integrals
154 iter 7 energy = -74.9652956528 delta = 5.13824e-07
155
156 HOMO is 5 A = -0.391460
157 LUMO is 6 A = 0.565640
158
159 total scf energy = -74.9652956528
160
161 SCF::compute: gradient accuracy = 6.0140210e-05
162
163 Total Gradient:
164 1 O 0.0000000000 0.0000000000 0.0189281435
165 2 H 0.0161925604 -0.0000000000 -0.0094640718
166 3 H -0.0161925604 -0.0000000000 -0.0094640718
167
168 Max Gradient : 0.0189281435 0.0001000000 no
169 Max Displacement : 0.0462248233 0.0001000000 no
170 Gradient*Displace: 0.0014817497 0.0001000000 no
171
172 taking step of size 0.058908
173
174 CLHF: changing atomic coordinates:
175 Molecular formula: H2O
176 molecule<Molecule>: (
177 symmetry = c1
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 O [ -0.0000000000 -0.0000000000 0.4278812074]
181 2 H [ 0.7498520047 0.0000000000 -0.2139406037]
182 3 H [ -0.7498520047 0.0000000000 -0.2139406037]
183 }
184 )
185 Atomic Masses:
186 15.99491 1.00783 1.00783
187
188 SCF::compute: energy accuracy = 2.1310519e-07
189
190 integral intermediate storage = 31876 bytes
191 integral cache = 31967676 bytes
192 nuclear repulsion energy = 8.9310141606
193
194 Using symmetric orthogonalization.
195 n(SO): 7
196 Maximum orthogonalization residual = 1.91335
197 Minimum orthogonalization residual = 0.361664
198 733 integrals
199 iter 1 energy = -74.9655992543 delta = 7.79083e-01
200 733 integrals
201 iter 2 energy = -74.9658114788 delta = 5.62911e-03
202 733 integrals
203 iter 3 energy = -74.9658210078 delta = 1.05601e-03
204 733 integrals
205 iter 4 energy = -74.9658214097 delta = 2.78062e-04
206 733 integrals
207 iter 5 energy = -74.9658214119 delta = 1.59594e-05
208 733 integrals
209 iter 6 energy = -74.9658214122 delta = 1.06676e-05
210
211 HOMO is 5 A = -0.393473
212 LUMO is 6 A = 0.585729
213
214 total scf energy = -74.9658214122
215
216 SCF::compute: gradient accuracy = 2.1310519e-05
217
218 Total Gradient:
219 1 O 0.0000000000 -0.0000000000 0.0004917686
220 2 H -0.0049560024 0.0000000000 -0.0002458843
221 3 H 0.0049560024 -0.0000000000 -0.0002458843
222
223 Max Gradient : 0.0049560024 0.0001000000 no
224 Max Displacement : 0.0166002180 0.0001000000 no
225 Gradient*Displace: 0.0001709563 0.0001000000 no
226
227 taking step of size 0.022950
228
229 CLHF: changing atomic coordinates:
230 Molecular formula: H2O
231 molecule<Molecule>: (
232 symmetry = c1
233 unit = "angstrom"
234 { n atoms geometry }={
235 1 O [ -0.0000000000 -0.0000000000 0.4232792967]
236 2 H [ 0.7586364624 -0.0000000000 -0.2116396483]
237 3 H [ -0.7586364624 -0.0000000000 -0.2116396483]
238 }
239 )
240 Atomic Masses:
241 15.99491 1.00783 1.00783
242
243 SCF::compute: energy accuracy = 8.1481549e-08
244
245 integral intermediate storage = 31876 bytes
246 integral cache = 31967676 bytes
247 nuclear repulsion energy = 8.9074557278
248
249 Using symmetric orthogonalization.
250 n(SO): 7
251 Maximum orthogonalization residual = 1.9058
252 Minimum orthogonalization residual = 0.363085
253 733 integrals
254 iter 1 energy = -74.9658760001 delta = 7.77075e-01
255 733 integrals
256 iter 2 energy = -74.9658960905 delta = 1.56731e-03
257 733 integrals
258 iter 3 energy = -74.9659002608 delta = 9.53666e-04
259 733 integrals
260 iter 4 energy = -74.9659005409 delta = 3.41816e-04
261 733 integrals
262 iter 5 energy = -74.9659005417 delta = 1.22645e-05
263 733 integrals
264 iter 6 energy = -74.9659005417 delta = 5.60889e-07
265
266 HOMO is 5 A = -0.392545
267 LUMO is 6 A = 0.581747
268
269 total scf energy = -74.9659005417
270
271 SCF::compute: gradient accuracy = 8.1481549e-06
272
273 Total Gradient:
274 1 O -0.0000000000 -0.0000000000 -0.0006048632
275 2 H 0.0001386420 0.0000000000 0.0003024316
276 3 H -0.0001386420 -0.0000000000 0.0003024316
277
278 Max Gradient : 0.0006048632 0.0001000000 no
279 Max Displacement : 0.0011699905 0.0001000000 no
280 Gradient*Displace: 0.0000013466 0.0001000000 yes
281
282 taking step of size 0.002198
283
284 CLHF: changing atomic coordinates:
285 Molecular formula: H2O
286 molecule<Molecule>: (
287 symmetry = c1
288 unit = "angstrom"
289 { n atoms geometry }={
290 1 O [ -0.0000000000 -0.0000000000 0.4238984290]
291 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
292 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
293 }
294 )
295 Atomic Masses:
296 15.99491 1.00783 1.00783
297
298 SCF::compute: energy accuracy = 4.8212102e-09
299
300 integral intermediate storage = 31876 bytes
301 integral cache = 31967676 bytes
302 nuclear repulsion energy = 8.9061536070
303
304 Using symmetric orthogonalization.
305 n(SO): 7
306 Maximum orthogonalization residual = 1.90602
307 Minimum orthogonalization residual = 0.363205
308 733 integrals
309 iter 1 energy = -74.9659007700 delta = 7.76697e-01
310 733 integrals
311 iter 2 energy = -74.9659011131 delta = 2.61340e-04
312 733 integrals
313 iter 3 energy = -74.9659011859 delta = 1.48080e-04
314 733 integrals
315 iter 4 energy = -74.9659011889 delta = 3.21369e-05
316 733 integrals
317 iter 5 energy = -74.9659011889 delta = 2.79415e-06
318 731 integrals
319 iter 6 energy = -74.9659011888 delta = 3.45305e-07
320
321 HOMO is 5 A = -0.392617
322 LUMO is 6 A = 0.581763
323
324 total scf energy = -74.9659011888
325
326 SCF::compute: gradient accuracy = 4.8212102e-07
327
328 Total Gradient:
329 1 O -0.0000000000 -0.0000000000 0.0000640341
330 2 H 0.0000291212 0.0000000000 -0.0000320170
331 3 H -0.0000291212 -0.0000000000 -0.0000320170
332
333 Max Gradient : 0.0000640341 0.0001000000 yes
334 Max Displacement : 0.0000580782 0.0001000000 yes
335 Gradient*Displace: 0.0000000071 0.0001000000 yes
336
337 All convergence criteria have been met.
338 The optimization has converged.
339
340 Value of the MolecularEnergy: -74.9659011888
341
342 Function Parameters:
343 value_accuracy = 5.007819e-11 (4.821210e-09) (computed)
344 gradient_accuracy = 5.007819e-09 (4.821210e-07) (computed)
345 hessian_accuracy = 0.000000e+00 (1.000000e-04)
346
347 Molecular Coordinates:
348 IntMolecularCoor Parameters:
349 update_bmat = no
350 scale_bonds = 1
351 scale_bends = 1
352 scale_tors = 1
353 scale_outs = 1
354 symmetry_tolerance = 1.000000e-05
355 simple_tolerance = 1.000000e-03
356 coordinate_tolerance = 1.000000e-07
357 have_fixed_values = 0
358 max_update_steps = 100
359 max_update_disp = 0.500000
360 have_fixed_values = 0
361
362 Molecular formula: H2O
363 molecule<Molecule>: (
364 symmetry = c1
365 unit = "angstrom"
366 { n atoms geometry }={
367 1 O [ -0.0000000000 -0.0000000000 0.4238984290]
368 2 H [ 0.7580924982 -0.0000000000 -0.2119492145]
369 3 H [ -0.7580924982 -0.0000000000 -0.2119492145]
370 }
371 )
372 Atomic Masses:
373 15.99491 1.00783 1.00783
374
375 Bonds:
376 STRE s1 0.98945 1 2 O-H
377 STRE s2 0.98945 1 3 O-H
378 Bends:
379 BEND b1 100.02373 2 1 3 H-O-H
380
381 SymmMolecularCoor Parameters:
382 change_coordinates = no
383 transform_hessian = yes
384 max_kappa2 = 10.000000
385
386 GaussianBasisSet:
387 nbasis = 7
388 nshell = 4
389 nprim = 12
390 name = "STO-3G"
391 Natural Population Analysis:
392 n atom charge ne(S) ne(P)
393 1 O -0.365860 3.772732 4.593129
394 2 H 0.182930 0.817070
395 3 H 0.182930 0.817070
396
397 SCF Parameters:
398 maxiter = 40
399 density_reset_frequency = 10
400 level_shift = 0.000000
401
402 CLSCF Parameters:
403 charge = 0
404 ndocc = 5
405 docc = [ 5 ]
406
407 The following keywords in "h2o_scfsto3gc1opt.in" were ignored:
408 mpqc:mole:guess_wavefunction:multiplicity
409 mpqc:mole:multiplicity
410
411 CPU Wall
412mpqc: 0.44 0.44
413 NAO: 0.00 0.00
414 calc: 0.31 0.31
415 compute gradient: 0.17 0.16
416 nuc rep: 0.00 0.00
417 one electron gradient: 0.03 0.02
418 overlap gradient: 0.01 0.01
419 two electron gradient: 0.13 0.14
420 contribution: 0.03 0.03
421 start thread: 0.03 0.03
422 stop thread: 0.00 0.00
423 setup: 0.10 0.11
424 vector: 0.13 0.13
425 density: 0.00 0.00
426 evals: 0.01 0.01
427 extrap: 0.00 0.01
428 fock: 0.04 0.03
429 accum: 0.00 0.00
430 ao_gmat: 0.03 0.03
431 start thread: 0.02 0.02
432 stop thread: 0.00 0.00
433 init pmax: 0.00 0.00
434 local data: 0.00 0.00
435 setup: 0.01 0.00
436 sum: 0.00 0.00
437 symm: 0.00 0.00
438 vector: 0.02 0.02
439 density: 0.00 0.00
440 evals: 0.00 0.00
441 extrap: 0.00 0.00
442 fock: 0.00 0.01
443 accum: 0.00 0.00
444 ao_gmat: 0.00 0.01
445 start thread: 0.00 0.00
446 stop thread: 0.00 0.00
447 init pmax: 0.00 0.00
448 local data: 0.00 0.00
449 setup: 0.00 0.00
450 sum: 0.00 0.00
451 symm: 0.00 0.00
452 input: 0.12 0.13
453
454 End Time: Sat Apr 6 13:34:25 2002
455
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