source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/h2ofrq_scf6311gssc1optfrq.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: 30.5 KB
RevLine 
[0b990d]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 13:35:26 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/6-311gSS.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 = 30
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = h2ofrq_scf6311gssc1optfrq
39 restart_file = h2ofrq_scf6311gssc1optfrq.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 = 260598 bytes
53 integral cache = 31731962 bytes
54 Projecting guess wavefunction into the present basis set
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 31876 bytes
59 integral cache = 31967676 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(SO): 7
64 Maximum orthogonalization residual = 1.9104
65 Minimum orthogonalization residual = 0.344888
66 nuclear repulsion energy = 9.1571164588
67
68 733 integrals
69 iter 1 energy = -74.6468200575 delta = 7.47196e-01
70 733 integrals
71 iter 2 energy = -74.9403205745 delta = 2.23216e-01
72 733 integrals
73 iter 3 energy = -74.9595428818 delta = 6.69340e-02
74 733 integrals
75 iter 4 energy = -74.9606520926 delta = 2.02576e-02
76 733 integrals
77 iter 5 energy = -74.9607020706 delta = 4.09811e-03
78 733 integrals
79 iter 6 energy = -74.9607024821 delta = 3.66040e-04
80 733 integrals
81 iter 7 energy = -74.9607024827 delta = 1.47732e-05
82
83 HOMO is 5 A = -0.386942
84 LUMO is 6 A = 0.592900
85
86 total scf energy = -74.9607024827
87
88 Projecting the guess density.
89
90 The number of electrons in the guess density = 10
91 Using symmetric orthogonalization.
92 n(SO): 30
93 Maximum orthogonalization residual = 4.46641
94 Minimum orthogonalization residual = 0.0188915
95 The number of electrons in the projected density = 9.99139
96
97 nuclear repulsion energy = 9.1571164588
98
99 127194 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87360e-02
101 127292 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60005e-02
103 127291 integrals
104 iter 3 energy = -76.0437203673 delta = 6.49018e-03
105 127292 integrals
106 iter 4 energy = -76.0452918417 delta = 2.49056e-03
107 127291 integrals
108 iter 5 energy = -76.0456219144 delta = 9.38963e-04
109 127291 integrals
110 iter 6 energy = -76.0456765911 delta = 5.91379e-04
111 127292 integrals
112 iter 7 energy = -76.0456769437 delta = 3.76481e-05
113 127292 integrals
114 iter 8 energy = -76.0456769851 delta = 1.26111e-05
115 127291 integrals
116 iter 9 energy = -76.0456769889 delta = 3.98043e-06
117
118 HOMO is 5 A = -0.497602
119 LUMO is 6 A = 0.150997
120
121 total scf energy = -76.0456769889
122
123 SCF::compute: gradient accuracy = 1.0000000e-04
124
125 Total Gradient:
126 1 O 0.0000000000 -0.0000000000 0.0142368409
127 2 H 0.0231234203 -0.0000000000 -0.0071184205
128 3 H -0.0231234203 0.0000000000 -0.0071184205
129
130 Max Gradient : 0.0231234203 0.0001000000 no
131 Max Displacement : 0.0781181318 0.0001000000 no
132 Gradient*Displace: 0.0036278335 0.0001000000 no
133
134 taking step of size 0.103474
135
136 CLHF: changing atomic coordinates:
137 Molecular formula: H2O
138 molecule<Molecule>: (
139 symmetry = c1
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 O [ 0.0000000000 -0.0000000000 0.3689983565]
143 2 H [ 0.7426375609 0.0000000000 -0.1844991782]
144 3 H [ -0.7426375609 0.0000000000 -0.1844991782]
145 }
146 )
147 Atomic Masses:
148 15.99491 1.00783 1.00783
149
150 SCF::compute: energy accuracy = 3.1427837e-07
151
152 integral intermediate storage = 260598 bytes
153 integral cache = 31731962 bytes
154 nuclear repulsion energy = 9.4976334040
155
156 Using symmetric orthogonalization.
157 n(SO): 30
158 Maximum orthogonalization residual = 4.58466
159 Minimum orthogonalization residual = 0.0161741
160 127292 integrals
161 iter 1 energy = -76.0340970349 delta = 9.24310e-02
162 127292 integrals
163 iter 2 energy = -76.0462906655 delta = 9.58553e-03
164 127292 integrals
165 iter 3 energy = -76.0464927540 delta = 1.27619e-03
166 127292 integrals
167 iter 4 energy = -76.0465035231 delta = 2.28297e-04
168 127292 integrals
169 iter 5 energy = -76.0465047026 delta = 6.53829e-05
170 127291 integrals
171 iter 6 energy = -76.0465049872 delta = 3.81337e-05
172 127292 integrals
173 iter 7 energy = -76.0465049983 delta = 8.32543e-06
174 127292 integrals
175 iter 8 energy = -76.0465049987 delta = 1.55190e-06
176
177 HOMO is 5 A = -0.501472
178 LUMO is 6 A = 0.154726
179
180 total scf energy = -76.0465049987
181
182 SCF::compute: gradient accuracy = 3.1427837e-05
183
184 Total Gradient:
185 1 O -0.0000000000 0.0000000000 -0.0229746839
186 2 H -0.0136695026 -0.0000000000 0.0114873420
187 3 H 0.0136695026 -0.0000000000 0.0114873420
188
189 Max Gradient : 0.0229746839 0.0001000000 no
190 Max Displacement : 0.0186576097 0.0001000000 no
191 Gradient*Displace: 0.0010005895 0.0001000000 no
192
193 taking step of size 0.039784
194
195 CLHF: changing atomic coordinates:
196 Molecular formula: H2O
197 molecule<Molecule>: (
198 symmetry = c1
199 unit = "angstrom"
200 { n atoms geometry }={
201 1 O [ 0.0000000000 -0.0000000000 0.3765303055]
202 2 H [ 0.7525107435 0.0000000000 -0.1882651527]
203 3 H [ -0.7525107435 0.0000000000 -0.1882651527]
204 }
205 )
206 Atomic Masses:
207 15.99491 1.00783 1.00783
208
209 SCF::compute: energy accuracy = 2.0427764e-07
210
211 integral intermediate storage = 260598 bytes
212 integral cache = 31731962 bytes
213 nuclear repulsion energy = 9.3503989476
214
215 Using symmetric orthogonalization.
216 n(SO): 30
217 Maximum orthogonalization residual = 4.54934
218 Minimum orthogonalization residual = 0.0170561
219 127291 integrals
220 iter 1 energy = -76.0449228033 delta = 8.66066e-02
221 127292 integrals
222 iter 2 energy = -76.0469516607 delta = 4.87048e-03
223 127291 integrals
224 iter 3 energy = -76.0469930779 delta = 7.84335e-04
225 127292 integrals
226 iter 4 energy = -76.0469963091 delta = 1.44699e-04
227 127291 integrals
228 iter 5 energy = -76.0469968335 delta = 4.52050e-05
229 127291 integrals
230 iter 6 energy = -76.0469969623 delta = 2.87539e-05
231 127292 integrals
232 iter 7 energy = -76.0469969658 delta = 4.28621e-06
233 127291 integrals
234 iter 8 energy = -76.0469969659 delta = 9.38308e-07
235
236 HOMO is 5 A = -0.500390
237 LUMO is 6 A = 0.152799
238
239 total scf energy = -76.0469969659
240
241 SCF::compute: gradient accuracy = 2.0427764e-05
242
243 Total Gradient:
244 1 O 0.0000000000 0.0000000000 -0.0017172802
245 2 H 0.0009892888 -0.0000000000 0.0008586401
246 3 H -0.0009892888 -0.0000000000 0.0008586401
247
248 Max Gradient : 0.0017172802 0.0001000000 no
249 Max Displacement : 0.0050049478 0.0001000000 no
250 Gradient*Displace: 0.0000216373 0.0001000000 yes
251
252 taking step of size 0.009528
253
254 CLHF: changing atomic coordinates:
255 Molecular formula: H2O
256 molecule<Molecule>: (
257 symmetry = c1
258 unit = "angstrom"
259 { n atoms geometry }={
260 1 O [ -0.0000000000 -0.0000000000 0.3789409680]
261 2 H [ 0.7498622390 0.0000000000 -0.1894704840]
262 3 H [ -0.7498622390 0.0000000000 -0.1894704840]
263 }
264 )
265 Atomic Masses:
266 15.99491 1.00783 1.00783
267
268 SCF::compute: energy accuracy = 1.9905888e-08
269
270 integral intermediate storage = 260598 bytes
271 integral cache = 31731962 bytes
272 nuclear repulsion energy = 9.3510379540
273
274 Using symmetric orthogonalization.
275 n(SO): 30
276 Maximum orthogonalization residual = 4.5547
277 Minimum orthogonalization residual = 0.016993
278 127291 integrals
279 iter 1 energy = -76.0469396965 delta = 8.82719e-02
280 127292 integrals
281 iter 2 energy = -76.0470093987 delta = 8.45311e-04
282 127292 integrals
283 iter 3 energy = -76.0470108035 delta = 1.41582e-04
284 127292 integrals
285 iter 4 energy = -76.0470108352 delta = 1.84081e-05
286 127292 integrals
287 iter 5 energy = -76.0470108387 delta = 4.98810e-06
288 127292 integrals
289 iter 6 energy = -76.0470108391 delta = 1.31745e-06
290 127292 integrals
291 iter 7 energy = -76.0470108392 delta = 7.10003e-07
292 127292 integrals
293 iter 8 energy = -76.0470108392 delta = 1.07469e-07
294
295 HOMO is 5 A = -0.500589
296 LUMO is 6 A = 0.152655
297
298 total scf energy = -76.0470108392
299
300 SCF::compute: gradient accuracy = 1.9905888e-06
301
302 Total Gradient:
303 1 O -0.0000000000 0.0000000000 -0.0004822524
304 2 H 0.0002793727 0.0000000000 0.0002411262
305 3 H -0.0002793727 -0.0000000000 0.0002411262
306
307 Max Gradient : 0.0004822524 0.0001000000 no
308 Max Displacement : 0.0019723698 0.0001000000 no
309 Gradient*Displace: 0.0000023930 0.0001000000 yes
310
311 taking step of size 0.003740
312
313 CLHF: changing atomic coordinates:
314 Molecular formula: H2O
315 molecule<Molecule>: (
316 symmetry = c1
317 unit = "angstrom"
318 { n atoms geometry }={
319 1 O [ -0.0000000000 -0.0000000000 0.3798853532]
320 2 H [ 0.7488185057 0.0000000000 -0.1899426766]
321 3 H [ -0.7488185057 0.0000000000 -0.1899426766]
322 }
323 )
324 Atomic Masses:
325 15.99491 1.00783 1.00783
326
327 SCF::compute: energy accuracy = 5.6037762e-09
328
329 integral intermediate storage = 260598 bytes
330 integral cache = 31731962 bytes
331 nuclear repulsion energy = 9.3512849433
332
333 Using symmetric orthogonalization.
334 n(SO): 30
335 Maximum orthogonalization residual = 4.55682
336 Minimum orthogonalization residual = 0.0169694
337 127292 integrals
338 iter 1 energy = -76.0470010674 delta = 8.84270e-02
339 127292 integrals
340 iter 2 energy = -76.0470118055 delta = 3.33361e-04
341 127292 integrals
342 iter 3 energy = -76.0470120224 delta = 5.56762e-05
343 127292 integrals
344 iter 4 energy = -76.0470120273 delta = 7.26934e-06
345 127292 integrals
346 iter 5 energy = -76.0470120278 delta = 1.87766e-06
347 127292 integrals
348 iter 6 energy = -76.0470120279 delta = 5.83048e-07
349 127292 integrals
350 iter 7 energy = -76.0470120279 delta = 2.82971e-07
351 127292 integrals
352 iter 8 energy = -76.0470120279 delta = 4.29107e-08
353 127292 integrals
354 iter 9 energy = -76.0470120279 delta = 6.94015e-09
355
356 HOMO is 5 A = -0.500667
357 LUMO is 6 A = 0.152598
358
359 total scf energy = -76.0470120279
360
361 SCF::compute: gradient accuracy = 5.6037762e-07
362
363 Total Gradient:
364 1 O 0.0000000000 0.0000000000 0.0000028297
365 2 H -0.0000022738 -0.0000000000 -0.0000014149
366 3 H 0.0000022738 -0.0000000000 -0.0000014149
367
368 Max Gradient : 0.0000028297 0.0001000000 yes
369 Max Displacement : 0.0000139939 0.0001000000 yes
370 Gradient*Displace: 0.0000000001 0.0001000000 yes
371
372 All convergence criteria have been met.
373 The optimization has converged.
374
375 Value of the MolecularEnergy: -76.0470120279
376
377 The external rank is 6
378 Computing molecular hessian from 7 displacements:
379 Starting at displacement: 0
380 Hessian options:
381 displacement: 0.01 bohr
382 gradient_accuracy: 1e-05 au
383 eliminate_cubic_terms: yes
384 only_totally_symmetric: no
385
386 Beginning displacement 0:
387 Molecule: setting point group to c1
388 Displacement is A in c1. Using point group c1 for displaced molecule.
389
390 SCF::compute: energy accuracy = 1.0000000e-07
391
392 integral intermediate storage = 260598 bytes
393 integral cache = 31731962 bytes
394 nuclear repulsion energy = 9.3512849433
395
396 Using symmetric orthogonalization.
397 n(SO): 30
398 Maximum orthogonalization residual = 4.55682
399 Minimum orthogonalization residual = 0.0169694
400 127292 integrals
401 iter 1 energy = -76.0470120279 delta = 8.85180e-02
402 127292 integrals
403 iter 2 energy = -76.0470120279 delta = 2.05094e-10
404
405 HOMO is 5 A = -0.500667
406 LUMO is 6 A = 0.152598
407
408 total scf energy = -76.0470120279
409
410 SCF::compute: gradient accuracy = 1.0000000e-05
411
412 Total Gradient:
413 1 O 0.0000000000 0.0000000000 0.0000028300
414 2 H -0.0000022737 -0.0000000000 -0.0000014150
415 3 H 0.0000022737 0.0000000000 -0.0000014150
416
417 Beginning displacement 1:
418 Molecule: setting point group to c1
419 Displacement is A in c1. Using point group c1 for displaced molecule.
420
421 SCF::compute: energy accuracy = 1.0000000e-07
422
423 integral intermediate storage = 260598 bytes
424 integral cache = 31731962 bytes
425 nuclear repulsion energy = 9.3622892410
426
427 Using symmetric orthogonalization.
428 n(SO): 30
429 Maximum orthogonalization residual = 4.56465
430 Minimum orthogonalization residual = 0.0168492
431 127292 integrals
432 iter 1 energy = -76.0469162812 delta = 8.84791e-02
433 127292 integrals
434 iter 2 energy = -76.0469977789 delta = 6.78909e-04
435 127292 integrals
436 iter 3 energy = -76.0469992126 delta = 1.05716e-04
437 127292 integrals
438 iter 4 energy = -76.0469992487 delta = 1.73347e-05
439 127292 integrals
440 iter 5 energy = -76.0469992525 delta = 3.05347e-06
441 127291 integrals
442 iter 6 energy = -76.0469992534 delta = 1.93337e-06
443 127292 integrals
444 iter 7 energy = -76.0469992534 delta = 6.22495e-07
445 127292 integrals
446 iter 8 energy = -76.0469992535 delta = 1.25982e-07
447
448 HOMO is 5 A = -0.500935
449 LUMO is 6 A = 0.152592
450
451 total scf energy = -76.0469992535
452
453 SCF::compute: gradient accuracy = 1.0000000e-05
454
455 Total Gradient:
456 1 O 0.0020878084 0.0000000000 -0.0002642848
457 2 H -0.0027539366 -0.0000000000 0.0009334081
458 3 H 0.0006661282 -0.0000000000 -0.0006691233
459
460 Beginning displacement 2:
461 Molecule: setting point group to c1
462 Displacement is A in c1. Using point group c1 for displaced molecule.
463
464 SCF::compute: energy accuracy = 1.0000000e-07
465
466 integral intermediate storage = 260598 bytes
467 integral cache = 31731962 bytes
468 nuclear repulsion energy = 9.3113684114
469
470 Using symmetric orthogonalization.
471 n(SO): 30
472 Maximum orthogonalization residual = 4.55033
473 Minimum orthogonalization residual = 0.0171833
474 127291 integrals
475 iter 1 energy = -76.0465745980 delta = 8.79803e-02
476 127292 integrals
477 iter 2 energy = -76.0469491330 delta = 1.71647e-03
478 127291 integrals
479 iter 3 energy = -76.0469561785 delta = 2.68014e-04
480 127292 integrals
481 iter 4 energy = -76.0469567171 delta = 5.00212e-05
482 127291 integrals
483 iter 5 energy = -76.0469567947 delta = 1.56889e-05
484 127291 integrals
485 iter 6 energy = -76.0469568143 delta = 9.86823e-06
486 127292 integrals
487 iter 7 energy = -76.0469568149 delta = 1.78231e-06
488 127291 integrals
489 iter 8 energy = -76.0469568150 delta = 3.48540e-07
490
491 HOMO is 5 A = -0.500502
492 LUMO is 6 A = 0.151961
493
494 total scf energy = -76.0469568150
495
496 SCF::compute: gradient accuracy = 1.0000000e-05
497
498 Total Gradient:
499 1 O -0.0048931877 0.0000000000 0.0063811155
500 2 H 0.0057919239 -0.0000000000 -0.0050585663
501 3 H -0.0008987361 -0.0000000000 -0.0013225492
502
503 Beginning displacement 3:
504 Molecule: setting point group to c1
505 Displacement is A in c1. Using point group c1 for displaced molecule.
506
507 SCF::compute: energy accuracy = 1.0000000e-07
508
509 integral intermediate storage = 260598 bytes
510 integral cache = 31731962 bytes
511 nuclear repulsion energy = 9.3759239248
512
513 Using symmetric orthogonalization.
514 n(SO): 30
515 Maximum orthogonalization residual = 4.56213
516 Minimum orthogonalization residual = 0.016819
517 127292 integrals
518 iter 1 energy = -76.0464054802 delta = 8.96777e-02
519 127292 integrals
520 iter 2 energy = -76.0469317353 delta = 2.86496e-03
521 127291 integrals
522 iter 3 energy = -76.0469431136 delta = 4.47573e-04
523 127292 integrals
524 iter 4 energy = -76.0469439546 delta = 7.63831e-05
525 127292 integrals
526 iter 5 energy = -76.0469440652 delta = 2.23372e-05
527 127292 integrals
528 iter 6 energy = -76.0469440930 delta = 1.30054e-05
529 127292 integrals
530 iter 7 energy = -76.0469440939 delta = 2.15552e-06
531 127292 integrals
532 iter 8 energy = -76.0469440939 delta = 4.89275e-07
533
534 HOMO is 5 A = -0.500823
535 LUMO is 6 A = 0.152932
536
537 total scf energy = -76.0469440939
538
539 SCF::compute: gradient accuracy = 1.0000000e-05
540
541 Total Gradient:
542 1 O -0.0094170567 0.0000000000 -0.0037443008
543 2 H 0.0023654755 -0.0000000000 -0.0017113718
544 3 H 0.0070515812 -0.0000000000 0.0054556726
545
546 Beginning displacement 4:
547 Molecule: setting point group to c1
548 Displacement is A in c1. Using point group c1 for displaced molecule.
549
550 SCF::compute: energy accuracy = 1.0000000e-07
551
552 integral intermediate storage = 260598 bytes
553 integral cache = 31731962 bytes
554 nuclear repulsion energy = 9.3401595937
555
556 Using symmetric orthogonalization.
557 n(SO): 30
558 Maximum orthogonalization residual = 4.54899
559 Minimum orthogonalization residual = 0.0170946
560 127291 integrals
561 iter 1 energy = -76.0467079493 delta = 8.81940e-02
562 127292 integrals
563 iter 2 energy = -76.0469940724 delta = 1.18270e-03
564 127291 integrals
565 iter 3 energy = -76.0469989762 delta = 1.77885e-04
566 127292 integrals
567 iter 4 energy = -76.0469992991 delta = 3.35050e-05
568 127291 integrals
569 iter 5 energy = -76.0469993410 delta = 9.99186e-06
570 127290 integrals
571 iter 6 energy = -76.0469993517 delta = 6.24586e-06
572 127292 integrals
573 iter 7 energy = -76.0469993522 delta = 1.54280e-06
574 127291 integrals
575 iter 8 energy = -76.0469993522 delta = 2.51543e-07
576
577 HOMO is 5 A = -0.500397
578 LUMO is 6 A = 0.152598
579
580 total scf energy = -76.0469993522
581
582 SCF::compute: gradient accuracy = 1.0000000e-05
583
584 Total Gradient:
585 1 O -0.0020812116 0.0000000000 0.0002564931
586 2 H 0.0027401032 -0.0000000000 -0.0009132925
587 3 H -0.0006588916 -0.0000000000 0.0006567993
588
589 Beginning displacement 5:
590 Molecule: setting point group to c1
591 Displacement is A in c1. Using point group c1 for displaced molecule.
592
593 SCF::compute: energy accuracy = 1.0000000e-07
594
595 integral intermediate storage = 260598 bytes
596 integral cache = 31731962 bytes
597 nuclear repulsion energy = 9.3915458318
598
599 Using symmetric orthogonalization.
600 n(SO): 30
601 Maximum orthogonalization residual = 4.5633
602 Minimum orthogonalization residual = 0.016756
603 127292 integrals
604 iter 1 energy = -76.0465656282 delta = 8.91338e-02
605 127292 integrals
606 iter 2 energy = -76.0469477394 delta = 1.81870e-03
607 127291 integrals
608 iter 3 energy = -76.0469547698 delta = 2.74543e-04
609 127292 integrals
610 iter 4 energy = -76.0469552912 delta = 4.97667e-05
611 127292 integrals
612 iter 5 energy = -76.0469553577 delta = 1.48610e-05
613 127292 integrals
614 iter 6 energy = -76.0469553746 delta = 9.17595e-06
615 127292 integrals
616 iter 7 energy = -76.0469553751 delta = 1.70860e-06
617 127292 integrals
618 iter 8 energy = -76.0469553752 delta = 3.36683e-07
619
620 HOMO is 5 A = -0.500838
621 LUMO is 6 A = 0.153226
622
623 total scf energy = -76.0469553752
624
625 SCF::compute: gradient accuracy = 1.0000000e-05
626
627 Total Gradient:
628 1 O 0.0052081550 0.0000000000 -0.0065575082
629 2 H -0.0061078816 0.0000000000 0.0052533886
630 3 H 0.0008997266 -0.0000000000 0.0013041196
631
632 Beginning displacement 6:
633 Molecule: setting point group to c1
634 Displacement is A in c1. Using point group c1 for displaced molecule.
635
636 SCF::compute: energy accuracy = 1.0000000e-07
637
638 integral intermediate storage = 260598 bytes
639 integral cache = 31731962 bytes
640 nuclear repulsion energy = 9.3271963890
641
642 Using symmetric orthogonalization.
643 n(SO): 30
644 Maximum orthogonalization residual = 4.55153
645 Minimum orthogonalization residual = 0.0171073
646 127291 integrals
647 iter 1 energy = -76.0464146684 delta = 8.75243e-02
648 127292 integrals
649 iter 2 energy = -76.0469336621 delta = 2.69982e-03
650 127290 integrals
651 iter 3 energy = -76.0469450694 delta = 4.39700e-04
652 127292 integrals
653 iter 4 energy = -76.0469459284 delta = 7.59811e-05
654 127291 integrals
655 iter 5 energy = -76.0469460543 delta = 2.30604e-05
656 127291 integrals
657 iter 6 energy = -76.0469460870 delta = 1.42279e-05
658 127292 integrals
659 iter 7 energy = -76.0469460880 delta = 2.23758e-06
660 127291 integrals
661 iter 8 energy = -76.0469460880 delta = 4.99054e-07
662
663 HOMO is 5 A = -0.500519
664 LUMO is 6 A = 0.152243
665
666 total scf energy = -76.0469460880
667
668 SCF::compute: gradient accuracy = 1.0000000e-05
669
670 Total Gradient:
671 1 O 0.0090954611 0.0000000000 0.0034348825
672 2 H -0.0023849740 -0.0000000000 0.0017432416
673 3 H -0.0067104870 -0.0000000000 -0.0051781241
674 The external rank is 6
675
676 Frequencies (cm-1; negative is imaginary):
677 A
678 1 4238.01
679 2 4142.71
680 3 1750.87
681
682 THERMODYNAMIC ANALYSIS:
683
684 Contributions to the nonelectronic enthalpy at 298.15 K:
685 kJ/mol kcal/mol
686 E0vib = 60.6004 14.4838
687 Evib(T) = 0.0045 0.0011
688 Erot(T) = 3.7185 0.8887
689 Etrans(T) = 3.7185 0.8887
690 PV(T) = 2.4790 0.5925
691 Total nonelectronic enthalpy:
692 H_nonel(T) = 70.5208 16.8549
693
694 Contributions to the entropy at 298.15 K and 1.0 atm:
695 J/(mol*K) cal/(mol*K)
696 S_trans(T,P) = 144.8020 34.6085
697 S_rot(T) = 49.0096 11.7136
698 S_vib(T) = 0.0168 0.0040
699 S_el = 0.0000 0.0000
700 Total entropy:
701 S_total(T,P) = 193.8284 46.3261
702
703 Various data used for thermodynamic analysis:
704
705 Nonlinear molecule
706 Principal moments of inertia (amu*angstrom^2): 0.58124, 1.13023, 1.71148
707 Point group: c1
708 Order of point group: 1
709 Rotational symmetry number: 1
710 Rotational temperatures (K): 41.7283, 21.4595, 14.1715
711 Electronic degeneracy: 1
712
713 Function Parameters:
714 value_accuracy = 6.501115e-08 (1.000000e-07)
715 gradient_accuracy = 6.501115e-06 (5.603776e-07)
716 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
717
718 Molecular Coordinates:
719 IntMolecularCoor Parameters:
720 update_bmat = no
721 scale_bonds = 1
722 scale_bends = 1
723 scale_tors = 1
724 scale_outs = 1
725 symmetry_tolerance = 1.000000e-05
726 simple_tolerance = 1.000000e-03
727 coordinate_tolerance = 1.000000e-07
728 have_fixed_values = 0
729 max_update_steps = 100
730 max_update_disp = 0.500000
731 have_fixed_values = 0
732
733 Molecular formula: H2O
734 molecule<Molecule>: (
735 symmetry = c1
736 unit = "angstrom"
737 { n atoms geometry }={
738 1 O [ -0.0000000000 -0.0000000000 0.3798853532]
739 2 H [ 0.7488185057 0.0000000000 -0.1899426766]
740 3 H [ -0.7488185057 0.0000000000 -0.1899426766]
741 }
742 )
743 Atomic Masses:
744 15.99491 1.00783 1.00783
745
746 Bonds:
747 STRE s1 0.94097 1 2 O-H
748 STRE s2 0.94097 1 3 O-H
749 Bends:
750 BEND b1 105.45995 2 1 3 H-O-H
751
752 SymmMolecularCoor Parameters:
753 change_coordinates = no
754 transform_hessian = yes
755 max_kappa2 = 10.000000
756
757 GaussianBasisSet:
758 nbasis = 30
759 nshell = 13
760 nprim = 24
761 name = "6-311G**"
762
763 SCF::compute: energy accuracy = 1.0000000e-07
764
765 integral intermediate storage = 260598 bytes
766 integral cache = 31731962 bytes
767 nuclear repulsion energy = 9.3512849433
768
769 Using symmetric orthogonalization.
770 n(SO): 30
771 Maximum orthogonalization residual = 4.55682
772 Minimum orthogonalization residual = 0.0169694
773 127292 integrals
774 iter 1 energy = -76.0467172201 delta = 8.89119e-02
775 127292 integrals
776 iter 2 energy = -76.0470061988 delta = 1.39781e-03
777 127292 integrals
778 iter 3 energy = -76.0470115495 delta = 2.17380e-04
779 127292 integrals
780 iter 4 energy = -76.0470119691 delta = 3.87137e-05
781 127292 integrals
782 iter 5 energy = -76.0470120179 delta = 1.17891e-05
783 127291 integrals
784 iter 6 energy = -76.0470120274 delta = 5.92679e-06
785 127292 integrals
786 iter 7 energy = -76.0470120279 delta = 1.50041e-06
787 127292 integrals
788 iter 8 energy = -76.0470120279 delta = 2.81827e-07
789
790 HOMO is 5 A = -0.500667
791 LUMO is 6 A = 0.152598
792
793 total scf energy = -76.0470120279
794 Natural Population Analysis:
795 n atom charge ne(S) ne(P) ne(D)
796 1 O -0.891932 3.729839 5.153844 0.008249
797 2 H 0.445966 0.551118 0.002917
798 3 H 0.445966 0.551118 0.002917
799
800 SCF Parameters:
801 maxiter = 40
802 density_reset_frequency = 10
803 level_shift = 0.000000
804
805 CLSCF Parameters:
806 charge = 0
807 ndocc = 5
808 docc = [ 5 ]
809
810 The following keywords in "h2ofrq_scf6311gssc1optfrq.in" were ignored:
811 mpqc:mole:guess_wavefunction:multiplicity
812 mpqc:mole:multiplicity
813
814 CPU Wall
815mpqc: 6.44 7.20
816 NAO: 0.23 0.26
817 vector: 0.21 0.24
818 density: 0.02 0.00
819 evals: 0.01 0.01
820 extrap: 0.02 0.01
821 fock: 0.13 0.18
822 accum: 0.00 0.00
823 ao_gmat: 0.13 0.18
824 start thread: 0.13 0.16
825 stop thread: 0.00 0.02
826 init pmax: 0.00 0.00
827 local data: 0.00 0.00
828 setup: 0.00 0.00
829 sum: 0.00 0.00
830 symm: 0.00 0.00
831 calc: 2.60 2.92
832 compute gradient: 1.39 1.60
833 nuc rep: 0.00 0.00
834 one electron gradient: 0.10 0.10
835 overlap gradient: 0.04 0.03
836 two electron gradient: 1.25 1.46
837 contribution: 0.74 0.94
838 start thread: 0.74 0.74
839 stop thread: 0.00 0.19
840 setup: 0.51 0.52
841 vector: 1.18 1.30
842 density: 0.01 0.02
843 evals: 0.08 0.08
844 extrap: 0.07 0.07
845 fock: 0.84 0.94
846 accum: 0.00 0.00
847 ao_gmat: 0.81 0.91
848 start thread: 0.80 0.80
849 stop thread: 0.00 0.10
850 init pmax: 0.00 0.00
851 local data: 0.02 0.01
852 setup: 0.00 0.00
853 sum: 0.00 0.00
854 symm: 0.01 0.02
855 vector: 0.01 0.02
856 density: 0.00 0.00
857 evals: 0.00 0.00
858 extrap: 0.00 0.00
859 fock: 0.01 0.01
860 accum: 0.00 0.00
861 ao_gmat: 0.00 0.01
862 start thread: 0.00 0.00
863 stop thread: 0.00 0.00
864 init pmax: 0.00 0.00
865 local data: 0.00 0.00
866 setup: 0.00 0.00
867 sum: 0.00 0.00
868 symm: 0.00 0.00
869 hessian: 3.47 3.87
870 compute gradient: 1.97 2.24
871 nuc rep: 0.00 0.00
872 one electron gradient: 0.14 0.14
873 overlap gradient: 0.06 0.05
874 two electron gradient: 1.77 2.05
875 contribution: 1.04 1.32
876 start thread: 1.04 1.04
877 stop thread: 0.00 0.27
878 setup: 0.73 0.73
879 vector: 1.49 1.62
880 density: 0.03 0.02
881 evals: 0.08 0.09
882 extrap: 0.06 0.08
883 fock: 1.08 1.20
884 accum: 0.00 0.00
885 ao_gmat: 1.01 1.15
886 start thread: 1.00 1.01
887 stop thread: 0.00 0.13
888 init pmax: 0.00 0.00
889 local data: 0.02 0.01
890 setup: 0.00 0.00
891 sum: 0.00 0.00
892 symm: 0.03 0.02
893 input: 0.13 0.14
894
895 End Time: Sat Apr 6 13:35:33 2002
896
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