source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_nh3scf631gscsopt.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: 19.8 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n106
7 Start Time: Sun Jan 9 18:53:20 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 9 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 6 coordinates
22 found 4 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): 6 2
33 Maximum orthogonalization residual = 2.16204
34 Minimum orthogonalization residual = 0.270539
35 docc = [ 4 1 ]
36 nbasis = 8
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 = 20487 bytes
45 integral cache = 31978937 bytes
46 nuclear repulsion energy = 11.9274502439
47
48 802 integrals
49 iter 1 energy = -55.2019607415 delta = 5.97534e-01
50 802 integrals
51 iter 2 energy = -55.4392428450 delta = 1.84249e-01
52 802 integrals
53 iter 3 energy = -55.4516791940 delta = 4.62186e-02
54 802 integrals
55 iter 4 energy = -55.4526444791 delta = 1.64315e-02
56 802 integrals
57 iter 5 energy = -55.4526850309 delta = 3.57988e-03
58 802 integrals
59 iter 6 energy = -55.4526875619 delta = 9.97984e-04
60 802 integrals
61 iter 7 energy = -55.4526875628 delta = 1.81651e-05
62
63 HOMO is 4 A' = -0.343041
64 LUMO is 5 A' = 0.628812
65
66 total scf energy = -55.4526875628
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 15 6
73 Maximum orthogonalization residual = 5.21721
74 Minimum orthogonalization residual = 0.0227983
75 The number of electrons in the projected density = 9.9758
76
77 docc = [ 4 1 ]
78 nbasis = 21
79
80 Molecular formula H3N
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = opt_nh3scf631gscsopt
85 restart_file = opt_nh3scf631gscsopt.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = no
91 optimize = yes
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96 SCF::compute: energy accuracy = 1.0000000e-06
97
98 integral intermediate storage = 127607 bytes
99 integral cache = 31868697 bytes
100 nuclear repulsion energy = 11.9274502439
101
102 26782 integrals
103 iter 1 energy = -56.0722492988 delta = 1.79547e-01
104 26782 integrals
105 iter 2 energy = -56.1743015996 delta = 3.40540e-02
106 26782 integrals
107 iter 3 energy = -56.1819468417 delta = 8.40328e-03
108 26782 integrals
109 iter 4 energy = -56.1832654908 delta = 3.88005e-03
110 26782 integrals
111 iter 5 energy = -56.1834809220 delta = 1.90262e-03
112 26778 integrals
113 iter 6 energy = -56.1834862454 delta = 3.41922e-04
114 26782 integrals
115 iter 7 energy = -56.1834866022 delta = 1.00008e-04
116 26782 integrals
117 iter 8 energy = -56.1834866691 delta = 5.97395e-05
118 26782 integrals
119 iter 9 energy = -56.1834866714 delta = 1.23661e-05
120 26782 integrals
121 iter 10 energy = -56.1834866714 delta = 1.12405e-06
122
123 HOMO is 4 A' = -0.411765
124 LUMO is 5 A' = 0.221903
125
126 total scf energy = -56.1834866714
127
128 SCF::compute: gradient accuracy = 1.0000000e-04
129
130 Total Gradient:
131 1 N 0.0062098652 0.0013046366 0.0000000000
132 2 H -0.0084290448 -0.0011581745 0.0112694588
133 3 H -0.0084290448 -0.0011581745 -0.0112694588
134 4 H 0.0106482244 0.0010117124 0.0000000000
135
136 Max Gradient : 0.0112694588 0.0001000000 no
137 Max Displacement : 0.0491389734 0.0001000000 no
138 Gradient*Displace: 0.0019440059 0.0001000000 no
139
140 taking step of size 0.132036
141
142 CLHF: changing atomic coordinates:
143 Molecular formula: H3N
144 molecule<Molecule>: (
145 symmetry = cs
146 unit = "angstrom"
147 { n atoms geometry }={
148 1 N [ -0.0036849278 0.2650803154 0.0000000000]
149 2 H [ -0.4713064357 -0.0878996506 0.8025849900]
150 3 H [ -0.4713064357 -0.0878996506 -0.8025849900]
151 4 H [ 0.9262977982 -0.0892810281 0.0000000000]
152 }
153 )
154 Atomic Masses:
155 14.00307 1.00783 1.00783 1.00783
156
157 SCF::compute: energy accuracy = 1.0890726e-06
158
159 integral intermediate storage = 127607 bytes
160 integral cache = 31868697 bytes
161 nuclear repulsion energy = 12.1640052718
162
163 Using symmetric orthogonalization.
164 n(basis): 15 6
165 Maximum orthogonalization residual = 5.28888
166 Minimum orthogonalization residual = 0.021586
167 26782 integrals
168 iter 1 energy = -56.1824991169 delta = 1.77208e-01
169 26782 integrals
170 iter 2 energy = -56.1840450621 delta = 4.52271e-03
171 26782 integrals
172 iter 3 energy = -56.1841270864 delta = 1.25230e-03
173 26782 integrals
174 iter 4 energy = -56.1841436741 delta = 3.73220e-04
175 26782 integrals
176 iter 5 energy = -56.1841449827 delta = 1.80112e-04
177 26782 integrals
178 iter 6 energy = -56.1841451612 delta = 8.24192e-05
179 26782 integrals
180 iter 7 energy = -56.1841451730 delta = 2.50478e-05
181 26782 integrals
182 iter 8 energy = -56.1841451732 delta = 3.68397e-06
183
184 HOMO is 4 A' = -0.417215
185 LUMO is 5 A' = 0.225200
186
187 total scf energy = -56.1841451732
188
189 SCF::compute: gradient accuracy = 1.0890726e-04
190
191 Total Gradient:
192 1 N -0.0005476882 -0.0100379535 -0.0000000000
193 2 H 0.0029211774 0.0034062425 -0.0065178452
194 3 H 0.0029211774 0.0034062425 0.0065178452
195 4 H -0.0052946667 0.0032254684 0.0000000000
196
197 Max Gradient : 0.0100379535 0.0001000000 no
198 Max Displacement : 0.0111957331 0.0001000000 no
199 Gradient*Displace: 0.0003191104 0.0001000000 no
200
201 taking step of size 0.035507
202
203 CLHF: changing atomic coordinates:
204 Molecular formula: H3N
205 molecule<Molecule>: (
206 symmetry = cs
207 unit = "angstrom"
208 { n atoms geometry }={
209 1 N [ -0.0040413784 0.2710048426 0.0000000000]
210 2 H [ -0.4725021113 -0.0898244060 0.8078207332]
211 3 H [ -0.4725021113 -0.0898244060 -0.8078207332]
212 4 H [ 0.9290455999 -0.0913560447 0.0000000000]
213 }
214 )
215 Atomic Masses:
216 14.00307 1.00783 1.00783 1.00783
217
218 SCF::compute: energy accuracy = 6.0381837e-07
219
220 integral intermediate storage = 127607 bytes
221 integral cache = 31868697 bytes
222 nuclear repulsion energy = 12.0826388742
223
224 Using symmetric orthogonalization.
225 n(basis): 15 6
226 Maximum orthogonalization residual = 5.26954
227 Minimum orthogonalization residual = 0.0218534
228 26782 integrals
229 iter 1 energy = -56.1841583010 delta = 1.76897e-01
230 26782 integrals
231 iter 2 energy = -56.1843159339 delta = 2.17863e-03
232 26782 integrals
233 iter 3 energy = -56.1843296931 delta = 6.13556e-04
234 26782 integrals
235 iter 4 energy = -56.1843329438 delta = 2.16405e-04
236 26782 integrals
237 iter 5 energy = -56.1843333714 delta = 1.20785e-04
238 26782 integrals
239 iter 6 energy = -56.1843334179 delta = 5.33726e-05
240 26782 integrals
241 iter 7 energy = -56.1843334189 delta = 7.36080e-06
242 26782 integrals
243 iter 8 energy = -56.1843334189 delta = 9.24524e-07
244
245 HOMO is 4 A' = -0.418096
246 LUMO is 5 A' = 0.223576
247
248 total scf energy = -56.1843334189
249
250 SCF::compute: gradient accuracy = 6.0381837e-05
251
252 Total Gradient:
253 1 N 0.0004799108 -0.0029409083 0.0000000000
254 2 H 0.0000105735 0.0009169121 -0.0005966027
255 3 H 0.0000105735 0.0009169121 0.0005966027
256 4 H -0.0005010577 0.0011070841 -0.0000000000
257
258 Max Gradient : 0.0029409083 0.0001000000 no
259 Max Displacement : 0.0105009194 0.0001000000 no
260 Gradient*Displace: 0.0000389189 0.0001000000 yes
261
262 taking step of size 0.034375
263
264 CLHF: changing atomic coordinates:
265 Molecular formula: H3N
266 molecule<Molecule>: (
267 symmetry = cs
268 unit = "angstrom"
269 { n atoms geometry }={
270 1 N [ -0.0046756122 0.2765616903 0.0000000000]
271 2 H [ -0.4712243821 -0.0915935625 0.8073674078]
272 3 H [ -0.4712243821 -0.0915935625 -0.8073674078]
273 4 H [ 0.9271243754 -0.0933745792 0.0000000000]
274 }
275 )
276 Atomic Masses:
277 14.00307 1.00783 1.00783 1.00783
278
279 SCF::compute: energy accuracy = 6.1186204e-08
280
281 integral intermediate storage = 127607 bytes
282 integral cache = 31868697 bytes
283 nuclear repulsion energy = 12.0678470980
284
285 Using symmetric orthogonalization.
286 n(basis): 15 6
287 Maximum orthogonalization residual = 5.26839
288 Minimum orthogonalization residual = 0.0218407
289 26782 integrals
290 iter 1 energy = -56.1842828155 delta = 1.77059e-01
291 26782 integrals
292 iter 2 energy = -56.1843494008 delta = 1.29254e-03
293 26782 integrals
294 iter 3 energy = -56.1843548116 delta = 4.51509e-04
295 26782 integrals
296 iter 4 energy = -56.1843555348 delta = 1.19524e-04
297 26782 integrals
298 iter 5 energy = -56.1843557050 delta = 7.69324e-05
299 26782 integrals
300 iter 6 energy = -56.1843557263 delta = 3.38438e-05
301 26782 integrals
302 iter 7 energy = -56.1843557270 delta = 6.83162e-06
303 26782 integrals
304 iter 8 energy = -56.1843557270 delta = 4.71904e-07
305 26782 integrals
306 iter 9 energy = -56.1843557270 delta = 6.82899e-08
307
308 HOMO is 4 A' = -0.419501
309 LUMO is 5 A' = 0.223006
310
311 total scf energy = -56.1843557270
312
313 SCF::compute: gradient accuracy = 6.1186204e-06
314
315 Total Gradient:
316 1 N -0.0000359603 -0.0003044375 -0.0000000000
317 2 H -0.0000688909 0.0001062767 0.0001367464
318 3 H -0.0000688909 0.0001062767 -0.0001367464
319 4 H 0.0001737421 0.0000918840 0.0000000000
320
321 Max Gradient : 0.0003044375 0.0001000000 no
322 Max Displacement : 0.0021519675 0.0001000000 no
323 Gradient*Displace: 0.0000014030 0.0001000000 yes
324
325 taking step of size 0.007446
326
327 CLHF: changing atomic coordinates:
328 Molecular formula: H3N
329 molecule<Molecule>: (
330 symmetry = cs
331 unit = "angstrom"
332 { n atoms geometry }={
333 1 N [ -0.0046897658 0.2777004625 0.0000000000]
334 2 H [ -0.4708884397 -0.0919715329 0.8069280634]
335 3 H [ -0.4708884397 -0.0919715329 -0.8069280634]
336 4 H [ 0.9264666443 -0.0937574108 0.0000000000]
337 }
338 )
339 Atomic Masses:
340 14.00307 1.00783 1.00783 1.00783
341
342 SCF::compute: energy accuracy = 1.1409288e-08
343
344 integral intermediate storage = 127607 bytes
345 integral cache = 31868697 bytes
346 nuclear repulsion energy = 12.0682882777
347
348 Using symmetric orthogonalization.
349 n(basis): 15 6
350 Maximum orthogonalization residual = 5.26913
351 Minimum orthogonalization residual = 0.021823
352 26782 integrals
353 iter 1 energy = -56.1843533061 delta = 1.77245e-01
354 26782 integrals
355 iter 2 energy = -56.1843562026 delta = 2.43000e-04
356 26782 integrals
357 iter 3 energy = -56.1843564151 delta = 9.05673e-05
358 26782 integrals
359 iter 4 energy = -56.1843564327 delta = 2.16978e-05
360 26782 integrals
361 iter 5 energy = -56.1843564369 delta = 1.19824e-05
362 26782 integrals
363 iter 6 energy = -56.1843564376 delta = 5.77991e-06
364 26782 integrals
365 iter 7 energy = -56.1843564376 delta = 1.07464e-06
366 26782 integrals
367 iter 8 energy = -56.1843564376 delta = 7.45984e-08
368 26782 integrals
369 iter 9 energy = -56.1843564376 delta = 1.63029e-08
370
371 HOMO is 4 A' = -0.419824
372 LUMO is 5 A' = 0.222943
373
374 total scf energy = -56.1843564376
375
376 SCF::compute: gradient accuracy = 1.1409288e-06
377
378 Total Gradient:
379 1 N 0.0000078483 0.0000165065 -0.0000000000
380 2 H 0.0000034413 -0.0000065473 0.0000521215
381 3 H 0.0000034413 -0.0000065473 -0.0000521215
382 4 H -0.0000147310 -0.0000034120 0.0000000000
383
384 Max Gradient : 0.0000521215 0.0001000000 yes
385 Max Displacement : 0.0001744663 0.0001000000 no
386 Gradient*Displace: 0.0000000191 0.0001000000 yes
387
388 taking step of size 0.000282
389
390 CLHF: changing atomic coordinates:
391 Molecular formula: H3N
392 molecule<Molecule>: (
393 symmetry = cs
394 unit = "angstrom"
395 { n atoms geometry }={
396 1 N [ -0.0046755114 0.2777125003 0.0000000000]
397 2 H [ -0.4709175653 -0.0919774011 0.8068357398]
398 3 H [ -0.4709175653 -0.0919774011 -0.8068357398]
399 4 H [ 0.9265106411 -0.0937577122 0.0000000000]
400 }
401 )
402 Atomic Masses:
403 14.00307 1.00783 1.00783 1.00783
404
405 SCF::compute: energy accuracy = 3.2560309e-09
406
407 integral intermediate storage = 127607 bytes
408 integral cache = 31868697 bytes
409 nuclear repulsion energy = 12.0685505000
410
411 Using symmetric orthogonalization.
412 n(basis): 15 6
413 Maximum orthogonalization residual = 5.26921
414 Minimum orthogonalization residual = 0.0218217
415 26782 integrals
416 iter 1 energy = -56.1843564390 delta = 1.77285e-01
417 26782 integrals
418 iter 2 energy = -56.1843564471 delta = 8.80828e-06
419 26782 integrals
420 iter 3 energy = -56.1843564474 delta = 2.12371e-06
421 26782 integrals
422 iter 4 energy = -56.1843564474 delta = 5.77902e-07
423 26782 integrals
424 iter 5 energy = -56.1843564474 delta = 2.55267e-07
425 26782 integrals
426 iter 6 energy = -56.1843564474 delta = 1.24320e-07
427 26782 integrals
428 iter 7 energy = -56.1843564474 delta = 2.83708e-08
429 26782 integrals
430 iter 8 energy = -56.1843564474 delta = 6.32329e-09
431
432 HOMO is 4 A' = -0.419830
433 LUMO is 5 A' = 0.222946
434
435 total scf energy = -56.1843564474
436
437 SCF::compute: gradient accuracy = 3.2560309e-07
438
439 Total Gradient:
440 1 N -0.0000383449 0.0000028704 0.0000000000
441 2 H 0.0000102155 0.0000041273 -0.0000000621
442 3 H 0.0000102155 0.0000041273 0.0000000621
443 4 H 0.0000179139 -0.0000111251 0.0000000000
444
445 Max Gradient : 0.0000383449 0.0001000000 yes
446 Max Displacement : 0.0000489613 0.0001000000 yes
447 Gradient*Displace: 0.0000000026 0.0001000000 yes
448
449 All convergence criteria have been met.
450 The optimization has converged.
451
452 Value of the MolecularEnergy: -56.1843564474
453
454 Function Parameters:
455 value_accuracy = 2.521581e-09 (3.256031e-09) (computed)
456 gradient_accuracy = 2.521581e-07 (3.256031e-07) (computed)
457 hessian_accuracy = 0.000000e+00 (1.000000e-04)
458
459 Molecular Coordinates:
460 IntMolecularCoor Parameters:
461 update_bmat = no
462 scale_bonds = 1
463 scale_bends = 1
464 scale_tors = 1
465 scale_outs = 1
466 symmetry_tolerance = 1.000000e-05
467 simple_tolerance = 1.000000e-03
468 coordinate_tolerance = 1.000000e-07
469 have_fixed_values = 0
470 max_update_steps = 100
471 max_update_disp = 0.500000
472 have_fixed_values = 0
473
474 Molecular formula: H3N
475 molecule<Molecule>: (
476 symmetry = cs
477 unit = "angstrom"
478 { n atoms geometry }={
479 1 N [ -0.0046755114 0.2777125003 0.0000000000]
480 2 H [ -0.4709175653 -0.0919774011 0.8068357398]
481 3 H [ -0.4709175653 -0.0919774011 -0.8068357398]
482 4 H [ 0.9265106411 -0.0937577122 0.0000000000]
483 }
484 )
485 Atomic Masses:
486 14.00307 1.00783 1.00783 1.00783
487
488 Bonds:
489 STRE s1 1.00251 1 2 N-H
490 STRE s2 1.00251 1 3 N-H
491 STRE s3 1.00255 1 4 N-H
492 Bends:
493 BEND b1 107.18415 2 1 3 H-N-H
494 BEND b2 107.17750 2 1 4 H-N-H
495 BEND b3 107.17750 3 1 4 H-N-H
496 Out of Plane:
497 OUT o1 60.15593 2 1 3 4 H-N-H-H
498 OUT o2 -60.15593 3 1 2 4 H-N-H-H
499 OUT o3 60.15952 4 1 2 3 H-N-H-H
500
501 SymmMolecularCoor Parameters:
502 change_coordinates = no
503 transform_hessian = yes
504 max_kappa2 = 10.000000
505
506 GaussianBasisSet:
507 nbasis = 21
508 nshell = 10
509 nprim = 23
510 name = "6-31G*"
511 Natural Population Analysis:
512 n atom charge ne(S) ne(P) ne(D)
513 1 N -1.111399 3.503035 4.597980 0.010385
514 2 H 0.370467 0.629533
515 3 H 0.370467 0.629533
516 4 H 0.370465 0.629535
517
518 SCF Parameters:
519 maxiter = 40
520 density_reset_frequency = 10
521 level_shift = 0.000000
522
523 CLSCF Parameters:
524 charge = 0
525 ndocc = 5
526 docc = [ 4 1 ]
527
528 The following keywords in "opt_nh3scf631gscsopt.in" were ignored:
529 mpqc:mole:guess_wavefunction:multiplicity
530 mpqc:mole:multiplicity
531
532 CPU Wall
533mpqc: 0.85 0.85
534 NAO: 0.02 0.01
535 calc: 0.75 0.75
536 compute gradient: 0.33 0.33
537 nuc rep: 0.00 0.00
538 one electron gradient: 0.04 0.05
539 overlap gradient: 0.03 0.02
540 two electron gradient: 0.26 0.27
541 contribution: 0.18 0.18
542 start thread: 0.18 0.18
543 stop thread: 0.00 0.00
544 setup: 0.08 0.09
545 vector: 0.41 0.40
546 density: 0.01 0.01
547 evals: 0.02 0.02
548 extrap: 0.03 0.03
549 fock: 0.26 0.28
550 accum: 0.00 0.00
551 ao_gmat: 0.21 0.18
552 start thread: 0.21 0.18
553 stop thread: 0.00 0.00
554 init pmax: 0.00 0.00
555 local data: 0.02 0.01
556 setup: 0.01 0.03
557 sum: 0.00 0.00
558 symm: 0.02 0.05
559 input: 0.08 0.09
560 vector: 0.01 0.02
561 density: 0.00 0.00
562 evals: 0.01 0.00
563 extrap: 0.00 0.00
564 fock: 0.00 0.01
565 accum: 0.00 0.00
566 ao_gmat: 0.00 0.00
567 start thread: 0.00 0.00
568 stop thread: 0.00 0.00
569 init pmax: 0.00 0.00
570 local data: 0.00 0.00
571 setup: 0.00 0.00
572 sum: 0.00 0.00
573 symm: 0.00 0.00
574
575 End Time: Sun Jan 9 18:53:21 2005
576
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