source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_b2h6scf631gsd2hopt.out

Candidate_v1.7.1 stable v1.7.1
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: 38.7 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@n95
7 Start Time: Sun Jan 9 18:52:54 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 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 3 and 5
21 adding bond between 6 and 5
22 adding bond between 3 and 4
23 adding bond between 6 and 4
24
25 IntCoorGen: generated 57 coordinates.
26 Forming optimization coordinates:
27 SymmMolecularCoor::form_variable_coordinates()
28 expected 18 coordinates
29 found 4 variable coordinates
30 found 0 constant coordinates
31 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
32 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
33
34 CLSCF::init: total charge = 0
35
36 Starting from core Hamiltonian guess
37
38 Using symmetric orthogonalization.
39 n(basis): 5 0 2 1 0 4 2 2
40 Maximum orthogonalization residual = 2.75199
41 Minimum orthogonalization residual = 0.202392
42 docc = [ 3 0 1 0 0 2 1 1 ]
43 nbasis = 16
44
45 CLSCF::init: total charge = 0
46
47 Projecting guess wavefunction into the present basis set
48
49 SCF::compute: energy accuracy = 1.0000000e-06
50
51 integral intermediate storage = 58367 bytes
52 integral cache = 31939457 bytes
53 nuclear repulsion energy = 32.4304173176
54
55 3593 integrals
56 iter 1 energy = -51.8790463966 delta = 3.32069e-01
57 3644 integrals
58 iter 2 energy = -52.1585379120 delta = 9.94551e-02
59 3587 integrals
60 iter 3 energy = -52.1646625686 delta = 1.52524e-02
61 3652 integrals
62 iter 4 energy = -52.1649216717 delta = 3.07049e-03
63 3595 integrals
64 iter 5 energy = -52.1649278189 delta = 6.32264e-04
65 3705 integrals
66 iter 6 energy = -52.1649290488 delta = 4.04264e-05
67 3713 integrals
68 iter 7 energy = -52.1649290500 delta = 3.27966e-06
69
70 HOMO is 1 B2g = -0.457973
71 LUMO is 1 B3g = 0.242894
72
73 total scf energy = -52.1649290500
74
75 Projecting the guess density.
76
77 The number of electrons in the guess density = 16
78 Using symmetric orthogonalization.
79 n(basis): 12 1 5 3 1 10 5 5
80 Maximum orthogonalization residual = 7.1609
81 Minimum orthogonalization residual = 0.00877682
82 The number of electrons in the projected density = 15.9946
83
84 docc = [ 3 0 1 0 0 2 1 1 ]
85 nbasis = 42
86
87 Molecular formula H6B2
88
89 MPQC options:
90 matrixkit = <ReplSCMatrixKit>
91 filename = opt_b2h6scf631gsd2hopt
92 restart_file = opt_b2h6scf631gsd2hopt.ckpt
93 restart = no
94 checkpoint = no
95 savestate = no
96 do_energy = yes
97 do_gradient = no
98 optimize = yes
99 write_pdb = no
100 print_mole = yes
101 print_timings = yes
102
103 SCF::compute: energy accuracy = 1.0000000e-06
104
105 integral intermediate storage = 216714 bytes
106 integral cache = 31768838 bytes
107 nuclear repulsion energy = 32.4304173176
108
109 146519 integrals
110 iter 1 energy = -52.7349806315 delta = 1.12450e-01
111 147812 integrals
112 iter 2 energy = -52.8067274763 delta = 1.50278e-02
113 146936 integrals
114 iter 3 energy = -52.8084874452 delta = 2.04129e-03
115 148795 integrals
116 iter 4 energy = -52.8085634447 delta = 4.95555e-04
117 147070 integrals
118 iter 5 energy = -52.8085662321 delta = 1.30278e-04
119 148898 integrals
120 iter 6 energy = -52.8085662647 delta = 1.73600e-05
121 146738 integrals
122 iter 7 energy = -52.8085662653 delta = 2.44949e-06
123
124 HOMO is 1 B2g = -0.481557
125 LUMO is 1 B3g = 0.121448
126
127 total scf energy = -52.8085662653
128
129 SCF::compute: gradient accuracy = 1.0000000e-04
130
131 Total Gradient:
132 1 H -0.0201021270 0.0000000000 -0.0093479391
133 2 H 0.0201021270 -0.0000000000 -0.0093479391
134 3 B 0.0000000000 0.0000000000 0.0224668335
135 4 H -0.0000000000 -0.0103906286 -0.0000000000
136 5 H -0.0000000000 0.0103906286 -0.0000000000
137 6 B 0.0000000000 -0.0000000000 -0.0224668335
138 7 H -0.0201021270 0.0000000000 0.0093479391
139 8 H 0.0201021270 -0.0000000000 0.0093479391
140
141 Max Gradient : 0.0224668335 0.0001000000 no
142 Max Displacement : 0.0496422171 0.0001000000 no
143 Gradient*Displace: 0.0052988018 0.0001000000 no
144
145 taking step of size 0.116273
146
147 CLHF: changing atomic coordinates:
148 Molecular formula: H6B2
149 molecule<Molecule>: (
150 symmetry = d2h
151 unit = "angstrom"
152 { n atoms geometry }={
153 1 H [ 1.0262695319 0.0000000000 1.4701278504]
154 2 H [ -1.0262695319 -0.0000000000 1.4701278504]
155 3 B [ 0.0000000000 0.0000000000 0.8983371089]
156 4 H [ -0.0000000000 0.9514667557 0.0000000000]
157 5 H [ -0.0000000000 -0.9514667557 0.0000000000]
158 6 B [ 0.0000000000 0.0000000000 -0.8983371089]
159 7 H [ 1.0262695319 0.0000000000 -1.4701278504]
160 8 H [ -1.0262695319 0.0000000000 -1.4701278504]
161 }
162 )
163 Atomic Masses:
164 1.00783 1.00783 11.00931 1.00783 1.00783
165 11.00931 1.00783 1.00783
166
167 SCF::compute: energy accuracy = 1.9873123e-06
168
169 integral intermediate storage = 216714 bytes
170 integral cache = 31768838 bytes
171 nuclear repulsion energy = 32.0947283753
172
173 Using symmetric orthogonalization.
174 n(basis): 12 1 5 3 1 10 5 5
175 Maximum orthogonalization residual = 7.09723
176 Minimum orthogonalization residual = 0.00962815
177 146281 integrals
178 iter 1 energy = -52.8104379524 delta = 1.09880e-01
179 148557 integrals
180 iter 2 energy = -52.8118522603 delta = 2.75621e-03
181 146839 integrals
182 iter 3 energy = -52.8118967859 delta = 4.24391e-04
183 148847 integrals
184 iter 4 energy = -52.8118994913 delta = 9.86908e-05
185 146710 integrals
186 iter 5 energy = -52.8118997866 delta = 3.90166e-05
187 146253 integrals
188 iter 6 energy = -52.8118998007 delta = 1.03477e-05
189
190 HOMO is 1 B2g = -0.475889
191 LUMO is 1 B3g = 0.120234
192
193 total scf energy = -52.8118998007
194
195 SCF::compute: gradient accuracy = 1.9873123e-04
196
197 Total Gradient:
198 1 H -0.0050813786 -0.0000000000 -0.0016595962
199 2 H 0.0050813786 -0.0000000000 -0.0016595962
200 3 B 0.0000000000 0.0000000000 0.0077311805
201 4 H -0.0000000000 -0.0061676773 -0.0000000000
202 5 H -0.0000000000 0.0061676773 -0.0000000000
203 6 B -0.0000000000 -0.0000000000 -0.0077311805
204 7 H -0.0050813786 0.0000000000 0.0016595962
205 8 H 0.0050813786 0.0000000000 0.0016595962
206
207 Max Gradient : 0.0077311805 0.0001000000 no
208 Max Displacement : 0.0188396674 0.0001000000 no
209 Gradient*Displace: 0.0006951167 0.0001000000 no
210
211 taking step of size 0.054297
212
213 CLHF: changing atomic coordinates:
214 Molecular formula: H6B2
215 molecule<Molecule>: (
216 symmetry = d2h
217 unit = "angstrom"
218 { n atoms geometry }={
219 1 H [ 1.0362390553 0.0000000000 1.4702299919]
220 2 H [ -1.0362390553 -0.0000000000 1.4702299919]
221 3 B [ 0.0000000000 0.0000000000 0.8954488469]
222 4 H [ -0.0000000000 0.9611840961 0.0000000000]
223 5 H [ -0.0000000000 -0.9611840961 0.0000000000]
224 6 B [ 0.0000000000 0.0000000000 -0.8954488469]
225 7 H [ 1.0362390553 0.0000000000 -1.4702299919]
226 8 H [ -1.0362390553 0.0000000000 -1.4702299919]
227 }
228 )
229 Atomic Masses:
230 1.00783 1.00783 11.00931 1.00783 1.00783
231 11.00931 1.00783 1.00783
232
233 SCF::compute: energy accuracy = 5.1339822e-07
234
235 integral intermediate storage = 216714 bytes
236 integral cache = 31768838 bytes
237 nuclear repulsion energy = 31.9887815944
238
239 Using symmetric orthogonalization.
240 n(basis): 12 1 5 3 1 10 5 5
241 Maximum orthogonalization residual = 7.07486
242 Minimum orthogonalization residual = 0.0100347
243 146318 integrals
244 iter 1 energy = -52.8120848790 delta = 1.09804e-01
245 148660 integrals
246 iter 2 energy = -52.8123056965 delta = 1.15380e-03
247 146786 integrals
248 iter 3 energy = -52.8123126386 delta = 1.72250e-04
249 148880 integrals
250 iter 4 energy = -52.8123130390 delta = 3.83676e-05
251 146947 integrals
252 iter 5 energy = -52.8123130810 delta = 1.45565e-05
253 146477 integrals
254 iter 6 energy = -52.8123130826 delta = 4.11292e-06
255
256 HOMO is 1 B2g = -0.473675
257 LUMO is 1 B3g = 0.120190
258
259 total scf energy = -52.8123130826
260
261 SCF::compute: gradient accuracy = 5.1339822e-05
262
263 Total Gradient:
264 1 H -0.0001172164 0.0000000000 0.0005197921
265 2 H 0.0001172164 -0.0000000000 0.0005197921
266 3 B 0.0000000000 0.0000000000 0.0025271647
267 4 H -0.0000000000 -0.0026965149 0.0000000000
268 5 H -0.0000000000 0.0026965149 -0.0000000000
269 6 B -0.0000000000 -0.0000000000 -0.0025271647
270 7 H -0.0001172164 0.0000000000 -0.0005197921
271 8 H 0.0001172164 0.0000000000 -0.0005197921
272
273 Max Gradient : 0.0026965149 0.0001000000 no
274 Max Displacement : 0.0093895385 0.0001000000 no
275 Gradient*Displace: 0.0000870137 0.0001000000 yes
276
277 taking step of size 0.022897
278
279 CLHF: changing atomic coordinates:
280 Molecular formula: H6B2
281 molecule<Molecule>: (
282 symmetry = d2h
283 unit = "angstrom"
284 { n atoms geometry }={
285 1 H [ 1.0380896556 0.0000000000 1.4673628569]
286 2 H [ -1.0380896556 -0.0000000000 1.4673628569]
287 3 B [ 0.0000000000 0.0000000000 0.8929914988]
288 4 H [ -0.0000000000 0.9661528263 0.0000000000]
289 5 H [ -0.0000000000 -0.9661528263 0.0000000000]
290 6 B [ 0.0000000000 0.0000000000 -0.8929914988]
291 7 H [ 1.0380896556 0.0000000000 -1.4673628569]
292 8 H [ -1.0380896556 0.0000000000 -1.4673628569]
293 }
294 )
295 Atomic Masses:
296 1.00783 1.00783 11.00931 1.00783 1.00783
297 11.00931 1.00783 1.00783
298
299 SCF::compute: energy accuracy = 1.4010378e-07
300
301 integral intermediate storage = 216714 bytes
302 integral cache = 31768838 bytes
303 nuclear repulsion energy = 31.9902569848
304
305 Using symmetric orthogonalization.
306 n(basis): 12 1 5 3 1 10 5 5
307 Maximum orthogonalization residual = 7.07404
308 Minimum orthogonalization residual = 0.0101465
309 146406 integrals
310 iter 1 energy = -52.8123432914 delta = 1.09794e-01
311 148789 integrals
312 iter 2 energy = -52.8123727547 delta = 4.13006e-04
313 146957 integrals
314 iter 3 energy = -52.8123733470 delta = 6.31431e-05
315 148898 integrals
316 iter 4 energy = -52.8123733940 delta = 1.42717e-05
317 146974 integrals
318 iter 5 energy = -52.8123733959 delta = 2.98212e-06
319 148904 integrals
320 iter 6 energy = -52.8123733959 delta = 1.04941e-06
321
322 HOMO is 1 B2g = -0.473141
323 LUMO is 1 B3g = 0.120539
324
325 total scf energy = -52.8123733959
326
327 SCF::compute: gradient accuracy = 1.4010378e-05
328
329 Total Gradient:
330 1 H 0.0006339455 -0.0000000000 0.0005972001
331 2 H -0.0006339455 -0.0000000000 0.0005972001
332 3 B 0.0000000000 0.0000000000 0.0011576163
333 4 H -0.0000000000 -0.0009994490 -0.0000000000
334 5 H -0.0000000000 0.0009994490 -0.0000000000
335 6 B 0.0000000000 -0.0000000000 -0.0011576163
336 7 H 0.0006339455 0.0000000000 -0.0005972001
337 8 H -0.0006339455 0.0000000000 -0.0005972001
338
339 Max Gradient : 0.0011576163 0.0001000000 no
340 Max Displacement : 0.0069690100 0.0001000000 no
341 Gradient*Displace: 0.0000417167 0.0001000000 yes
342
343 taking step of size 0.018929
344
345 CLHF: changing atomic coordinates:
346 Molecular formula: H6B2
347 molecule<Molecule>: (
348 symmetry = d2h
349 unit = "angstrom"
350 { n atoms geometry }={
351 1 H [ 1.0380264600 0.0000000000 1.4636750154]
352 2 H [ -1.0380264600 -0.0000000000 1.4636750154]
353 3 B [ 0.0000000000 0.0000000000 0.8904061917]
354 4 H [ -0.0000000000 0.9697148756 0.0000000000]
355 5 H [ -0.0000000000 -0.9697148756 0.0000000000]
356 6 B [ 0.0000000000 0.0000000000 -0.8904061917]
357 7 H [ 1.0380264600 0.0000000000 -1.4636750154]
358 8 H [ -1.0380264600 0.0000000000 -1.4636750154]
359 }
360 )
361 Atomic Masses:
362 1.00783 1.00783 11.00931 1.00783 1.00783
363 11.00931 1.00783 1.00783
364
365 SCF::compute: energy accuracy = 1.0514699e-07
366
367 integral intermediate storage = 216714 bytes
368 integral cache = 31768838 bytes
369 nuclear repulsion energy = 32.0215298175
370
371 Using symmetric orthogonalization.
372 n(basis): 12 1 5 3 1 10 5 5
373 Maximum orthogonalization residual = 7.0796
374 Minimum orthogonalization residual = 0.0101795
375 146407 integrals
376 iter 1 energy = -52.8123731625 delta = 1.09793e-01
377 148791 integrals
378 iter 2 energy = -52.8123980322 delta = 3.73051e-04
379 146773 integrals
380 iter 3 energy = -52.8123984385 delta = 5.90114e-05
381 148898 integrals
382 iter 4 energy = -52.8123984733 delta = 1.21893e-05
383 146787 integrals
384 iter 5 energy = -52.8123984744 delta = 2.65206e-06
385 148906 integrals
386 iter 6 energy = -52.8123984747 delta = 8.16893e-07
387 146501 integrals
388 iter 7 energy = -52.8123984747 delta = 1.17909e-07
389
390 HOMO is 1 B2g = -0.472946
391 LUMO is 1 B3g = 0.121023
392
393 total scf energy = -52.8123984747
394
395 SCF::compute: gradient accuracy = 1.0514699e-05
396
397 Total Gradient:
398 1 H 0.0004433377 -0.0000000000 0.0002108506
399 2 H -0.0004433377 -0.0000000000 0.0002108506
400 3 B 0.0000000000 0.0000000000 0.0004481828
401 4 H -0.0000000000 0.0001546440 0.0000000000
402 5 H -0.0000000000 -0.0001546440 0.0000000000
403 6 B 0.0000000000 -0.0000000000 -0.0004481828
404 7 H 0.0004433377 0.0000000000 -0.0002108506
405 8 H -0.0004433377 0.0000000000 -0.0002108506
406
407 Max Gradient : 0.0004481828 0.0001000000 no
408 Max Displacement : 0.0023913225 0.0001000000 no
409 Gradient*Displace: 0.0000054418 0.0001000000 yes
410
411 taking step of size 0.005536
412
413 CLHF: changing atomic coordinates:
414 Molecular formula: H6B2
415 molecule<Molecule>: (
416 symmetry = d2h
417 unit = "angstrom"
418 { n atoms geometry }={
419 1 H [ 1.0373871204 0.0000000000 1.4624095819]
420 2 H [ -1.0373871204 -0.0000000000 1.4624095819]
421 3 B [ 0.0000000000 0.0000000000 0.8895348564]
422 4 H [ -0.0000000000 0.9700459777 0.0000000000]
423 5 H [ -0.0000000000 -0.9700459777 0.0000000000]
424 6 B [ 0.0000000000 0.0000000000 -0.8895348564]
425 7 H [ 1.0373871204 0.0000000000 -1.4624095819]
426 8 H [ -1.0373871204 0.0000000000 -1.4624095819]
427 }
428 )
429 Atomic Masses:
430 1.00783 1.00783 11.00931 1.00783 1.00783
431 11.00931 1.00783 1.00783
432
433 SCF::compute: energy accuracy = 4.1733840e-08
434
435 integral intermediate storage = 216714 bytes
436 integral cache = 31768838 bytes
437 nuclear repulsion energy = 32.0419662845
438
439 Using symmetric orthogonalization.
440 n(basis): 12 1 5 3 1 10 5 5
441 Maximum orthogonalization residual = 7.08387
442 Minimum orthogonalization residual = 0.0101589
443 146435 integrals
444 iter 1 energy = -52.8123926889 delta = 1.09789e-01
445 148867 integrals
446 iter 2 energy = -52.8124016923 delta = 1.48189e-04
447 147006 integrals
448 iter 3 energy = -52.8124017782 delta = 2.44705e-05
449 148900 integrals
450 iter 4 energy = -52.8124017836 delta = 4.90204e-06
451 147195 integrals
452 iter 5 energy = -52.8124017839 delta = 1.47858e-06
453 148908 integrals
454 iter 6 energy = -52.8124017839 delta = 3.20245e-07
455 146789 integrals
456 iter 7 energy = -52.8124017840 delta = 4.98070e-08
457
458 HOMO is 1 B2g = -0.472963
459 LUMO is 1 B3g = 0.121216
460
461 total scf energy = -52.8124017840
462
463 SCF::compute: gradient accuracy = 4.1733840e-06
464
465 Total Gradient:
466 1 H 0.0001077504 -0.0000000000 -0.0000224689
467 2 H -0.0001077504 -0.0000000000 -0.0000224689
468 3 B 0.0000000000 0.0000000000 0.0003445795
469 4 H -0.0000000000 0.0002137425 0.0000000000
470 5 H -0.0000000000 -0.0002137425 0.0000000000
471 6 B 0.0000000000 -0.0000000000 -0.0003445795
472 7 H 0.0001077504 0.0000000000 0.0000224689
473 8 H -0.0001077504 0.0000000000 0.0000224689
474
475 Max Gradient : 0.0003445795 0.0001000000 no
476 Max Displacement : 0.0005569246 0.0001000000 no
477 Gradient*Displace: 0.0000007728 0.0001000000 yes
478
479 taking step of size 0.002121
480
481 CLHF: changing atomic coordinates:
482 Molecular formula: H6B2
483 molecule<Molecule>: (
484 symmetry = d2h
485 unit = "angstrom"
486 { n atoms geometry }={
487 1 H [ 1.0370924085 0.0000000000 1.4621934474]
488 2 H [ -1.0370924085 -0.0000000000 1.4621934474]
489 3 B [ 0.0000000000 0.0000000000 0.8892662414]
490 4 H [ -0.0000000000 0.9697741346 0.0000000000]
491 5 H [ -0.0000000000 -0.9697741346 0.0000000000]
492 6 B [ 0.0000000000 0.0000000000 -0.8892662414]
493 7 H [ 1.0370924085 0.0000000000 -1.4621934474]
494 8 H [ -1.0370924085 0.0000000000 -1.4621934474]
495 }
496 )
497 Atomic Masses:
498 1.00783 1.00783 11.00931 1.00783 1.00783
499 11.00931 1.00783 1.00783
500
501 SCF::compute: energy accuracy = 1.0582828e-08
502
503 integral intermediate storage = 216714 bytes
504 integral cache = 31768838 bytes
505 nuclear repulsion energy = 32.0499753852
506
507 Using symmetric orthogonalization.
508 n(basis): 12 1 5 3 1 10 5 5
509 Maximum orthogonalization residual = 7.08576
510 Minimum orthogonalization residual = 0.0101446
511 146435 integrals
512 iter 1 energy = -52.8123958317 delta = 1.09787e-01
513 148878 integrals
514 iter 2 energy = -52.8124022543 delta = 5.85387e-05
515 146923 integrals
516 iter 3 energy = -52.8124022737 delta = 1.09915e-05
517 148904 integrals
518 iter 4 energy = -52.8124022755 delta = 2.43653e-06
519 147001 integrals
520 iter 5 energy = -52.8124022756 delta = 6.52851e-07
521 148908 integrals
522 iter 6 energy = -52.8124022756 delta = 2.42278e-07
523 146654 integrals
524 iter 7 energy = -52.8124022756 delta = 2.91608e-08
525
526 HOMO is 1 B2g = -0.472949
527 LUMO is 1 B3g = 0.121275
528
529 total scf energy = -52.8124022756
530
531 SCF::compute: gradient accuracy = 1.0582828e-06
532
533 Total Gradient:
534 1 H -0.0000087691 -0.0000000000 -0.0000719932
535 2 H 0.0000087691 -0.0000000000 -0.0000719932
536 3 B 0.0000000000 -0.0000000000 0.0002539635
537 4 H -0.0000000000 0.0000873324 -0.0000000000
538 5 H -0.0000000000 -0.0000873324 -0.0000000000
539 6 B 0.0000000000 -0.0000000000 -0.0002539635
540 7 H -0.0000087691 0.0000000000 0.0000719932
541 8 H 0.0000087691 0.0000000000 0.0000719932
542
543 Max Gradient : 0.0002539635 0.0001000000 no
544 Max Displacement : 0.0003509570 0.0001000000 no
545 Gradient*Displace: 0.0000002115 0.0001000000 yes
546
547 taking step of size 0.001311
548
549 CLHF: changing atomic coordinates:
550 Molecular formula: H6B2
551 molecule<Molecule>: (
552 symmetry = d2h
553 unit = "angstrom"
554 { n atoms geometry }={
555 1 H [ 1.0369897851 0.0000000000 1.4622369914]
556 2 H [ -1.0369897851 -0.0000000000 1.4622369914]
557 3 B [ 0.0000000000 0.0000000000 0.8891273125]
558 4 H [ -0.0000000000 0.9695884161 0.0000000000]
559 5 H [ -0.0000000000 -0.9695884161 0.0000000000]
560 6 B [ 0.0000000000 0.0000000000 -0.8891273125]
561 7 H [ 1.0369897851 0.0000000000 -1.4622369914]
562 8 H [ -1.0369897851 0.0000000000 -1.4622369914]
563 }
564 )
565 Atomic Masses:
566 1.00783 1.00783 11.00931 1.00783 1.00783
567 11.00931 1.00783 1.00783
568
569 SCF::compute: energy accuracy = 7.6845512e-09
570
571 integral intermediate storage = 216714 bytes
572 integral cache = 31768838 bytes
573 nuclear repulsion energy = 32.0529741098
574
575 Using symmetric orthogonalization.
576 n(basis): 12 1 5 3 1 10 5 5
577 Maximum orthogonalization residual = 7.08656
578 Minimum orthogonalization residual = 0.010139
579 146435 integrals
580 iter 1 energy = -52.8123963110 delta = 1.09787e-01
581 148890 integrals
582 iter 2 energy = -52.8124024096 delta = 2.88920e-05
583 147059 integrals
584 iter 3 energy = -52.8124024174 delta = 6.88182e-06
585 148904 integrals
586 iter 4 energy = -52.8124024185 delta = 1.98819e-06
587 146767 integrals
588 iter 5 energy = -52.8124024186 delta = 4.70908e-07
589 148908 integrals
590 iter 6 energy = -52.8124024186 delta = 1.80689e-07
591 146490 integrals
592 iter 7 energy = -52.8124024186 delta = 2.13920e-08
593
594 HOMO is 1 B2g = -0.472908
595 LUMO is 1 B3g = 0.121299
596
597 total scf energy = -52.8124024186
598
599 SCF::compute: gradient accuracy = 7.6845512e-07
600
601 Total Gradient:
602 1 H -0.0000210050 -0.0000000000 -0.0000564343
603 2 H 0.0000210050 -0.0000000000 -0.0000564343
604 3 B 0.0000000000 0.0000000000 0.0001343344
605 4 H -0.0000000000 0.0000022781 -0.0000000000
606 5 H -0.0000000000 -0.0000022781 0.0000000000
607 6 B 0.0000000000 -0.0000000000 -0.0001343344
608 7 H -0.0000210050 0.0000000000 0.0000564343
609 8 H 0.0000210050 0.0000000000 0.0000564343
610
611 Max Gradient : 0.0001343344 0.0001000000 no
612 Max Displacement : 0.0002273125 0.0001000000 no
613 Gradient*Displace: 0.0000000876 0.0001000000 yes
614
615 taking step of size 0.000940
616
617 CLHF: changing atomic coordinates:
618 Molecular formula: H6B2
619 molecule<Molecule>: (
620 symmetry = d2h
621 unit = "angstrom"
622 { n atoms geometry }={
623 1 H [ 1.0369502705 0.0000000000 1.4623572800]
624 2 H [ -1.0369502705 -0.0000000000 1.4623572800]
625 3 B [ 0.0000000000 0.0000000000 0.8890444121]
626 4 H [ -0.0000000000 0.9695289354 0.0000000000]
627 5 H [ -0.0000000000 -0.9695289354 0.0000000000]
628 6 B [ 0.0000000000 0.0000000000 -0.8890444121]
629 7 H [ 1.0369502705 0.0000000000 -1.4623572800]
630 8 H [ -1.0369502705 0.0000000000 -1.4623572800]
631 }
632 )
633 Atomic Masses:
634 1.00783 1.00783 11.00931 1.00783 1.00783
635 11.00931 1.00783 1.00783
636
637 SCF::compute: energy accuracy = 4.2992091e-09
638
639 integral intermediate storage = 216714 bytes
640 integral cache = 31768838 bytes
641 nuclear repulsion energy = 32.0537243772
642
643 Using symmetric orthogonalization.
644 n(basis): 12 1 5 3 1 10 5 5
645 Maximum orthogonalization residual = 7.08679
646 Minimum orthogonalization residual = 0.0101383
647 146435 integrals
648 iter 1 energy = -52.8123964456 delta = 1.09786e-01
649 148898 integrals
650 iter 2 energy = -52.8124024696 delta = 1.59534e-05
651 147117 integrals
652 iter 3 energy = -52.8124024733 delta = 4.45088e-06
653 146863 integrals
654 iter 4 energy = -52.8124024738 delta = 2.09671e-06
655 148907 integrals
656 iter 5 energy = -52.8124024742 delta = 4.26239e-07
657 146388 integrals
658 iter 6 energy = -52.8124024742 delta = 4.96505e-08
659 148913 integrals
660 iter 7 energy = -52.8124024742 delta = 8.59810e-09
661
662 HOMO is 1 B2g = -0.472864
663 LUMO is 1 B3g = 0.121308
664
665 total scf energy = -52.8124024742
666
667 SCF::compute: gradient accuracy = 4.2992091e-07
668
669 Total Gradient:
670 1 H -0.0000026962 0.0000000000 -0.0000242599
671 2 H 0.0000026962 -0.0000000000 -0.0000242599
672 3 B 0.0000000000 0.0000000000 0.0000295977
673 4 H -0.0000000000 -0.0000306070 0.0000000000
674 5 H -0.0000000000 0.0000306070 0.0000000000
675 6 B 0.0000000000 -0.0000000000 -0.0000295977
676 7 H -0.0000026962 0.0000000000 0.0000242599
677 8 H 0.0000026962 -0.0000000000 0.0000242599
678
679 Max Gradient : 0.0000306070 0.0001000000 yes
680 Max Displacement : 0.0001772950 0.0001000000 no
681 Gradient*Displace: 0.0000000226 0.0001000000 yes
682
683 taking step of size 0.000465
684
685 CLHF: changing atomic coordinates:
686 Molecular formula: H6B2
687 molecule<Molecule>: (
688 symmetry = d2h
689 unit = "angstrom"
690 { n atoms geometry }={
691 1 H [ 1.0369291117 0.0000000000 1.4624511005]
692 2 H [ -1.0369291117 -0.0000000000 1.4624511005]
693 3 B [ 0.0000000000 0.0000000000 0.8890251040]
694 4 H [ -0.0000000000 0.9695602383 0.0000000000]
695 5 H [ -0.0000000000 -0.9695602383 0.0000000000]
696 6 B [ 0.0000000000 0.0000000000 -0.8890251040]
697 7 H [ 1.0369291117 0.0000000000 -1.4624511005]
698 8 H [ -1.0369291117 0.0000000000 -1.4624511005]
699 }
700 )
701 Atomic Masses:
702 1.00783 1.00783 11.00931 1.00783 1.00783
703 11.00931 1.00783 1.00783
704
705 SCF::compute: energy accuracy = 2.2233878e-09
706
707 integral intermediate storage = 216714 bytes
708 integral cache = 31768838 bytes
709 nuclear repulsion energy = 32.0533510073
710
711 Using symmetric orthogonalization.
712 n(basis): 12 1 5 3 1 10 5 5
713 Maximum orthogonalization residual = 7.08669
714 Minimum orthogonalization residual = 0.0101396
715 146435 integrals
716 iter 1 energy = -52.8123965052 delta = 1.09785e-01
717 148899 integrals
718 iter 2 energy = -52.8124024874 delta = 6.05330e-06
719 147164 integrals
720 iter 3 energy = -52.8124024886 delta = 2.34132e-06
721 147071 integrals
722 iter 4 energy = -52.8124024888 delta = 1.80651e-06
723 148910 integrals
724 iter 5 energy = -52.8124024891 delta = 1.50056e-07
725 147065 integrals
726 iter 6 energy = -52.8124024891 delta = 3.31555e-08
727 148913 integrals
728 iter 7 energy = -52.8124024891 delta = 1.12105e-08
729
730 HOMO is 1 B2g = -0.472842
731 LUMO is 1 B3g = 0.121308
732
733 total scf energy = -52.8124024891
734
735 SCF::compute: gradient accuracy = 2.2233878e-07
736
737 Total Gradient:
738 1 H 0.0000077506 -0.0000000000 -0.0000055222
739 2 H -0.0000077506 -0.0000000000 -0.0000055222
740 3 B 0.0000000000 -0.0000000000 -0.0000074101
741 4 H -0.0000000000 -0.0000223093 0.0000000000
742 5 H -0.0000000000 0.0000223093 0.0000000000
743 6 B -0.0000000000 -0.0000000000 0.0000074101
744 7 H 0.0000077506 0.0000000000 0.0000055222
745 8 H -0.0000077506 -0.0000000000 0.0000055222
746
747 Max Gradient : 0.0000223093 0.0001000000 yes
748 Max Displacement : 0.0001106353 0.0001000000 no
749 Gradient*Displace: 0.0000000075 0.0001000000 yes
750
751 taking step of size 0.000278
752
753 CLHF: changing atomic coordinates:
754 Molecular formula: H6B2
755 molecule<Molecule>: (
756 symmetry = d2h
757 unit = "angstrom"
758 { n atoms geometry }={
759 1 H [ 1.0369050393 0.0000000000 1.4625096462]
760 2 H [ -1.0369050393 -0.0000000000 1.4625096462]
761 3 B [ 0.0000000000 0.0000000000 0.8890284690]
762 4 H [ -0.0000000000 0.9696027619 0.0000000000]
763 5 H [ -0.0000000000 -0.9696027619 0.0000000000]
764 6 B [ 0.0000000000 0.0000000000 -0.8890284690]
765 7 H [ 1.0369050393 0.0000000000 -1.4625096462]
766 8 H [ -1.0369050393 0.0000000000 -1.4625096462]
767 }
768 )
769 Atomic Masses:
770 1.00783 1.00783 11.00931 1.00783 1.00783
771 11.00931 1.00783 1.00783
772
773 SCF::compute: energy accuracy = 1.1418924e-09
774
775 integral intermediate storage = 216714 bytes
776 integral cache = 31768838 bytes
777 nuclear repulsion energy = 32.0529284030
778
779 Using symmetric orthogonalization.
780 n(basis): 12 1 5 3 1 10 5 5
781 Maximum orthogonalization residual = 7.08655
782 Minimum orthogonalization residual = 0.0101407
783 146435 integrals
784 iter 1 energy = -52.8123965180 delta = 1.09784e-01
785 148900 integrals
786 iter 2 energy = -52.8124024924 delta = 4.83313e-06
787 147507 integrals
788 iter 3 energy = -52.8124024934 delta = 1.91198e-06
789 147317 integrals
790 iter 4 energy = -52.8124024936 delta = 1.69758e-06
791 148910 integrals
792 iter 5 energy = -52.8124024938 delta = 8.98194e-08
793 147038 integrals
794 iter 6 energy = -52.8124024938 delta = 1.84397e-08
795 148913 integrals
796 iter 7 energy = -52.8124024938 delta = 6.70735e-09
797
798 HOMO is 1 B2g = -0.472836
799 LUMO is 1 B3g = 0.121306
800
801 total scf energy = -52.8124024938
802
803 SCF::compute: gradient accuracy = 1.1418924e-07
804
805 Total Gradient:
806 1 H 0.0000068603 0.0000000000 0.0000016136
807 2 H -0.0000068603 -0.0000000000 0.0000016136
808 3 B 0.0000000000 0.0000000000 -0.0000105915
809 4 H -0.0000000000 -0.0000069271 -0.0000000000
810 5 H -0.0000000000 0.0000069271 -0.0000000000
811 6 B 0.0000000000 -0.0000000000 0.0000105915
812 7 H 0.0000068603 0.0000000000 -0.0000016136
813 8 H -0.0000068603 0.0000000000 -0.0000016136
814
815 Max Gradient : 0.0000105915 0.0001000000 yes
816 Max Displacement : 0.0000311137 0.0001000000 yes
817 Gradient*Displace: 0.0000000012 0.0001000000 yes
818
819 All convergence criteria have been met.
820 The optimization has converged.
821
822 Value of the MolecularEnergy: -52.8124024938
823
824 Function Parameters:
825 value_accuracy = 6.541483e-10 (1.141892e-09) (computed)
826 gradient_accuracy = 6.541483e-08 (1.141892e-07) (computed)
827 hessian_accuracy = 0.000000e+00 (1.000000e-04)
828
829 Molecular Coordinates:
830 IntMolecularCoor Parameters:
831 update_bmat = no
832 scale_bonds = 1
833 scale_bends = 1
834 scale_tors = 1
835 scale_outs = 1
836 symmetry_tolerance = 1.000000e-05
837 simple_tolerance = 1.000000e-03
838 coordinate_tolerance = 1.000000e-07
839 have_fixed_values = 0
840 max_update_steps = 100
841 max_update_disp = 0.500000
842 have_fixed_values = 0
843
844 Molecular formula: H6B2
845 molecule<Molecule>: (
846 symmetry = d2h
847 unit = "angstrom"
848 { n atoms geometry }={
849 1 H [ 1.0369050393 0.0000000000 1.4625096462]
850 2 H [ -1.0369050393 -0.0000000000 1.4625096462]
851 3 B [ 0.0000000000 0.0000000000 0.8890284690]
852 4 H [ -0.0000000000 0.9696027619 0.0000000000]
853 5 H [ -0.0000000000 -0.9696027619 0.0000000000]
854 6 B [ 0.0000000000 0.0000000000 -0.8890284690]
855 7 H [ 1.0369050393 0.0000000000 -1.4625096462]
856 8 H [ -1.0369050393 0.0000000000 -1.4625096462]
857 }
858 )
859 Atomic Masses:
860 1.00783 1.00783 11.00931 1.00783 1.00783
861 11.00931 1.00783 1.00783
862
863 Bonds:
864 STRE s1 1.18493 1 3 H-B
865 STRE s2 1.18493 2 3 H-B
866 STRE s3 1.31548 3 4 B-H
867 STRE s4 1.31548 3 5 B-H
868 STRE s5 1.77806 3 6 B-B
869 STRE s6 1.31548 4 6 H-B
870 STRE s7 1.31548 5 6 H-B
871 STRE s8 1.18493 6 7 B-H
872 STRE s9 1.18493 6 8 B-H
873 Bends:
874 BEND b1 122.10866 1 3 2 H-B-H
875 BEND b2 109.09178 1 3 4 H-B-H
876 BEND b3 109.09178 2 3 4 H-B-H
877 BEND b4 47.48230 3 6 4 B-B-H
878 BEND b5 109.09178 1 3 5 H-B-H
879 BEND b6 109.09178 2 3 5 H-B-H
880 BEND b7 94.96460 4 3 5 H-B-H
881 BEND b8 47.48230 3 6 5 B-B-H
882 BEND b9 94.96460 4 6 5 H-B-H
883 BEND b10 118.94567 1 3 6 H-B-B
884 BEND b11 118.94567 2 3 6 H-B-B
885 BEND b12 47.48230 4 3 6 H-B-B
886 BEND b13 47.48230 5 3 6 H-B-B
887 BEND b14 85.03540 3 4 6 B-H-B
888 BEND b15 85.03540 3 5 6 B-H-B
889 BEND b16 118.94567 3 6 7 B-B-H
890 BEND b17 109.09178 4 6 7 H-B-H
891 BEND b18 109.09178 5 6 7 H-B-H
892 BEND b19 118.94567 3 6 8 B-B-H
893 BEND b20 109.09178 4 6 8 H-B-H
894 BEND b21 109.09178 5 6 8 H-B-H
895 BEND b22 122.10866 7 6 8 H-B-H
896 Torsions:
897 TORS t1 112.17830 1 3 4 6 H-B-H-B
898 TORS t2 -112.17830 2 3 4 6 H-B-H-B
899 TORS t3 -0.00000 5 3 4 6 H-B-H-B
900 TORS t4 -112.17830 1 3 5 6 H-B-H-B
901 TORS t5 112.17830 2 3 5 6 H-B-H-B
902 TORS t6 0.00000 4 3 5 6 H-B-H-B
903 TORS t7 -90.00000 1 3 6 4 H-B-B-H
904 TORS t8 90.00000 2 3 6 4 H-B-B-H
905 TORS t9 180.00000 5 3 6 4 H-B-B-H
906 TORS t10 90.00000 1 3 6 5 H-B-B-H
907 TORS t11 -90.00000 2 3 6 5 H-B-B-H
908 TORS t12 180.00000 4 3 6 5 H-B-B-H
909 TORS t13 -0.00000 1 3 6 7 H-B-B-H
910 TORS t14 180.00000 2 3 6 7 H-B-B-H
911 TORS t15 90.00000 4 3 6 7 H-B-B-H
912 TORS t16 -90.00000 5 3 6 7 H-B-B-H
913 TORS t17 180.00000 1 3 6 8 H-B-B-H
914 TORS t18 0.00000 2 3 6 8 H-B-B-H
915 TORS t19 -90.00000 4 3 6 8 H-B-B-H
916 TORS t20 90.00000 5 3 6 8 H-B-B-H
917 TORS t21 0.00000 3 4 6 5 B-H-B-H
918 TORS t22 -112.17830 3 4 6 7 B-H-B-H
919 TORS t23 112.17830 3 4 6 8 B-H-B-H
920 TORS t24 -0.00000 3 5 6 4 B-H-B-H
921 TORS t25 112.17830 3 5 6 7 B-H-B-H
922 TORS t26 -112.17830 3 5 6 8 B-H-B-H
923
924 SymmMolecularCoor Parameters:
925 change_coordinates = no
926 transform_hessian = yes
927 max_kappa2 = 10.000000
928
929 GaussianBasisSet:
930 nbasis = 42
931 nshell = 20
932 nprim = 46
933 name = "6-31G*"
934 Natural Population Analysis:
935 n atom charge ne(S) ne(P) ne(D)
936 1 H -0.015999 1.015999
937 2 H -0.015999 1.015999
938 3 B -0.047917 2.836655 2.199771 0.011491
939 4 H 0.079914 0.920086
940 5 H 0.079914 0.920086
941 6 B -0.047917 2.836655 2.199771 0.011491
942 7 H -0.015999 1.015999
943 8 H -0.015999 1.015999
944
945 SCF Parameters:
946 maxiter = 40
947 density_reset_frequency = 10
948 level_shift = 0.000000
949
950 CLSCF Parameters:
951 charge = 0
952 ndocc = 8
953 docc = [ 3 0 1 0 0 2 1 1 ]
954
955 The following keywords in "opt_b2h6scf631gsd2hopt.in" were ignored:
956 mpqc:mole:guess_wavefunction:multiplicity
957 mpqc:mole:multiplicity
958
959 CPU Wall
960mpqc: 7.59 7.58
961 NAO: 0.04 0.04
962 calc: 7.37 7.36
963 compute gradient: 4.23 4.24
964 nuc rep: 0.00 0.00
965 one electron gradient: 0.66 0.65
966 overlap gradient: 0.17 0.19
967 two electron gradient: 3.40 3.40
968 contribution: 2.80 2.80
969 start thread: 2.79 2.79
970 stop thread: 0.00 0.00
971 setup: 0.60 0.60
972 vector: 3.03 3.02
973 density: 0.04 0.04
974 evals: 0.07 0.07
975 extrap: 0.09 0.12
976 fock: 2.41 2.41
977 accum: 0.00 0.00
978 ao_gmat: 1.70 1.68
979 start thread: 1.70 1.67
980 stop thread: 0.00 0.00
981 init pmax: 0.00 0.00
982 local data: 0.01 0.04
983 setup: 0.29 0.29
984 sum: 0.00 0.00
985 symm: 0.38 0.37
986 input: 0.18 0.18
987 vector: 0.06 0.07
988 density: 0.00 0.00
989 evals: 0.01 0.00
990 extrap: 0.00 0.01
991 fock: 0.04 0.04
992 accum: 0.00 0.00
993 ao_gmat: 0.01 0.02
994 start thread: 0.01 0.02
995 stop thread: 0.00 0.00
996 init pmax: 0.00 0.00
997 local data: 0.00 0.00
998 setup: 0.01 0.01
999 sum: 0.00 0.00
1000 symm: 0.02 0.01
1001
1002 End Time: Sun Jan 9 18:53:02 2005
1003
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