source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc2voptfrq.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 75.5 KB
Line 
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 13:35:02 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 Using symmetric orthogonalization.
34 n(SO): 30
35 Maximum orthogonalization residual = 4.46641
36 Minimum orthogonalization residual = 0.0188915
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2ofrq_mp2006311gssc2voptfrq
43 restart_file = h2ofrq_mp2006311gssc2voptfrq.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = no
49 optimize = yes
50 write_pdb = no
51 print_mole = yes
52 print_timings = yes
53
54 Entered memgrp based MP2 routine
55 nproc = 1
56 Memory available per node: 32000000 Bytes
57 Static memory used per node: 22456 Bytes
58 Total memory used per node: 274856 Bytes
59 Memory required for one pass: 274856 Bytes
60 Minimum memory required: 81896 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 30 13 5
64 nocc nvir nfzc nfzv
65 5 25 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 260598 bytes
70 integral cache = 31731962 bytes
71 Projecting guess wavefunction into the present basis set
72
73 SCF::compute: energy accuracy = 1.0000000e-06
74
75 integral intermediate storage = 31876 bytes
76 integral cache = 31967676 bytes
77 Starting from core Hamiltonian guess
78
79 Using symmetric orthogonalization.
80 n(SO): 7
81 Maximum orthogonalization residual = 1.9104
82 Minimum orthogonalization residual = 0.344888
83 nuclear repulsion energy = 9.1571164588
84
85 733 integrals
86 iter 1 energy = -74.6468200575 delta = 7.47196e-01
87 733 integrals
88 iter 2 energy = -74.9403205745 delta = 2.23216e-01
89 733 integrals
90 iter 3 energy = -74.9595428818 delta = 6.69340e-02
91 733 integrals
92 iter 4 energy = -74.9606520926 delta = 2.02576e-02
93 733 integrals
94 iter 5 energy = -74.9607020706 delta = 4.09811e-03
95 733 integrals
96 iter 6 energy = -74.9607024821 delta = 3.66040e-04
97 733 integrals
98 iter 7 energy = -74.9607024827 delta = 1.47732e-05
99
100 HOMO is 5 A = -0.386942
101 LUMO is 6 A = 0.592900
102
103 total scf energy = -74.9607024827
104
105 Projecting the guess density.
106
107 The number of electrons in the guess density = 10
108 The number of electrons in the projected density = 9.99139
109
110 nuclear repulsion energy = 9.1571164588
111
112 127194 integrals
113 iter 1 energy = -75.7283928106 delta = 9.87360e-02
114 127292 integrals
115 iter 2 energy = -76.0314750633 delta = 3.60005e-02
116 127291 integrals
117 iter 3 energy = -76.0437203673 delta = 6.49018e-03
118 127292 integrals
119 iter 4 energy = -76.0452918417 delta = 2.49056e-03
120 127291 integrals
121 iter 5 energy = -76.0456219144 delta = 9.38963e-04
122 127291 integrals
123 iter 6 energy = -76.0456765911 delta = 5.91379e-04
124 127292 integrals
125 iter 7 energy = -76.0456769437 delta = 3.76481e-05
126 127292 integrals
127 iter 8 energy = -76.0456769851 delta = 1.26111e-05
128 127291 integrals
129 iter 9 energy = -76.0456769889 delta = 3.98043e-06
130 127292 integrals
131 iter 10 energy = -76.0456769891 delta = 9.59448e-07
132 127291 integrals
133 iter 11 energy = -76.0456769891 delta = 1.56483e-07
134 127292 integrals
135 iter 12 energy = -76.0456769891 delta = 3.11107e-08
136
137 HOMO is 5 A = -0.497601
138 LUMO is 6 A = 0.150997
139
140 total scf energy = -76.0456769891
141
142 Memory used for integral intermediates: 871938 Bytes
143 Memory used for integral storage: 15449059 Bytes
144 Size of global distributed array: 180000 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 2.2% complete
148 working on shell pair ( 3 2), 11.1% complete
149 working on shell pair ( 5 1), 20.0% complete
150 working on shell pair ( 6 3), 28.9% complete
151 working on shell pair ( 7 4), 37.8% complete
152 working on shell pair ( 8 4), 46.7% complete
153 working on shell pair ( 9 3), 55.6% complete
154 working on shell pair ( 10 1), 64.4% complete
155 working on shell pair ( 10 9), 73.3% complete
156 working on shell pair ( 11 6), 82.2% complete
157 working on shell pair ( 12 2), 91.1% complete
158 working on shell pair ( 12 10), 100.0% complete
159 End of loop over shells
160 Begin third q.t.
161 End of third q.t.
162 Begin fourth q.t.
163 End of fourth q.t.
164 Begin third and fourth q.b.t.
165 working on shell pair ( 0 0), 2.2% complete
166 working on shell pair ( 3 2), 11.1% complete
167 working on shell pair ( 5 1), 20.0% complete
168 working on shell pair ( 6 3), 28.9% complete
169 working on shell pair ( 7 4), 37.8% complete
170 working on shell pair ( 8 4), 46.7% complete
171 working on shell pair ( 9 3), 55.6% complete
172 working on shell pair ( 10 1), 64.4% complete
173 working on shell pair ( 10 9), 73.3% complete
174 working on shell pair ( 11 6), 82.2% complete
175 working on shell pair ( 12 2), 91.1% complete
176 working on shell pair ( 12 10), 100.0% complete
177 End of third and fourth q.b.t.
178 Done with pass 1
179
180 Largest first order coefficients (unique):
181 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
182 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
183 3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
184 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
185 5 -0.02629418 5 A 4 A -> 11 A 10 A (++++)
186 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
187 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
188 8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-)
189 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
190 10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
191
192 RHF energy [au]: -76.045676989113
193 MP2 correlation energy [au]: -0.235997495436
194 MP2 energy [au]: -76.281674484549
195
196 D1(MP2) = 0.00904811
197 S2 matrix 1-norm = 0.00687928
198 S2 matrix inf-norm = 0.02363838
199 S2 diagnostic = 0.00441398
200
201 Largest S2 values (unique determinants):
202 1 0.00464967 4 A -> 6 A
203 2 -0.00422359 3 A -> 12 A
204 3 -0.00419635 5 A -> 27 A
205 4 -0.00405114 3 A -> 7 A
206 5 -0.00395146 4 A -> 28 A
207 6 0.00394674 3 A -> 18 A
208 7 0.00370244 3 A -> 29 A
209 8 0.00346762 3 A -> 21 A
210 9 0.00344737 2 A -> 10 A
211 10 0.00320962 4 A -> 20 A
212
213 D2(MP1) = 0.11035210
214
215 CPHF: iter = 1 rms(P) = 0.0046752203 eps = 0.0000000100
216 CPHF: iter = 2 rms(P) = 0.0021023852 eps = 0.0000000100
217 CPHF: iter = 3 rms(P) = 0.0003315392 eps = 0.0000000100
218 CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100
219 CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100
220 CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100
221 CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100
222 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
223
224 Total MP2 gradient [au]:
225 1 O -0.0000000000 0.0000000000 -0.0095482353
226 2 H 0.0113551286 -0.0000000000 0.0047741176
227 3 H -0.0113551286 -0.0000000000 0.0047741176
228
229 Max Gradient : 0.0113551286 0.0001000000 no
230 Max Displacement : 0.0520178723 0.0001000000 no
231 Gradient*Displace: 0.0015664227 0.0001000000 no
232
233 taking step of size 0.074647
234
235 MBPT2: changing atomic coordinates:
236 Molecular formula: H2O
237 molecule<Molecule>: (
238 symmetry = c1
239 unit = "angstrom"
240 { n atoms geometry }={
241 1 O [ -0.0000000000 -0.0000000000 0.3836008722]
242 2 H [ 0.7564492244 0.0000000000 -0.1918004361]
243 3 H [ -0.7564492244 0.0000000000 -0.1918004361]
244 }
245 )
246 Atomic Masses:
247 15.99491 1.00783 1.00783
248 Using symmetric orthogonalization.
249 n(SO): 30
250 Maximum orthogonalization residual = 4.53153
251 Minimum orthogonalization residual = 0.0175865
252
253 Entered memgrp based MP2 routine
254 nproc = 1
255 Memory available per node: 32000000 Bytes
256 Static memory used per node: 22456 Bytes
257 Total memory used per node: 274856 Bytes
258 Memory required for one pass: 274856 Bytes
259 Minimum memory required: 81896 Bytes
260 Batch size: 5
261 npass rest nbasis nshell nfuncmax
262 1 0 30 13 5
263 nocc nvir nfzc nfzv
264 5 25 0 0
265
266 SCF::compute: energy accuracy = 1.0000000e-08
267
268 integral intermediate storage = 260598 bytes
269 integral cache = 31731962 bytes
270 nuclear repulsion energy = 9.2582782162
271
272 Using symmetric orthogonalization.
273 n(SO): 30
274 Maximum orthogonalization residual = 4.53153
275 Minimum orthogonalization residual = 0.0175865
276 127284 integrals
277 iter 1 energy = -76.0423840211 delta = 8.84346e-02
278 127292 integrals
279 iter 2 energy = -76.0467389405 delta = 4.69765e-03
280 127291 integrals
281 iter 3 energy = -76.0468144602 delta = 7.25213e-04
282 127292 integrals
283 iter 4 energy = -76.0468157658 delta = 1.17968e-04
284 127291 integrals
285 iter 5 energy = -76.0468158851 delta = 1.87739e-05
286 127292 integrals
287 iter 6 energy = -76.0468159067 delta = 1.09679e-05
288 127292 integrals
289 iter 7 energy = -76.0468159090 delta = 3.39824e-06
290 127292 integrals
291 iter 8 energy = -76.0468159092 delta = 7.77786e-07
292 127292 integrals
293 iter 9 energy = -76.0468159092 delta = 1.71280e-07
294 127292 integrals
295 iter 10 energy = -76.0468159092 delta = 3.29646e-08
296
297 HOMO is 5 A = -0.499913
298 LUMO is 6 A = 0.151400
299
300 total scf energy = -76.0468159092
301
302 Memory used for integral intermediates: 871938 Bytes
303 Memory used for integral storage: 15449059 Bytes
304 Size of global distributed array: 180000 Bytes
305 Beginning pass 1
306 Begin loop over shells (erep, 1.+2. q.t.)
307 working on shell pair ( 0 0), 2.2% complete
308 working on shell pair ( 3 2), 11.1% complete
309 working on shell pair ( 5 1), 20.0% complete
310 working on shell pair ( 6 3), 28.9% complete
311 working on shell pair ( 7 4), 37.8% complete
312 working on shell pair ( 8 4), 46.7% complete
313 working on shell pair ( 9 3), 55.6% complete
314 working on shell pair ( 10 1), 64.4% complete
315 working on shell pair ( 10 9), 73.3% complete
316 working on shell pair ( 11 6), 82.2% complete
317 working on shell pair ( 12 2), 91.1% complete
318 working on shell pair ( 12 10), 100.0% complete
319 End of loop over shells
320 Begin third q.t.
321 End of third q.t.
322 Begin fourth q.t.
323 End of fourth q.t.
324 Begin third and fourth q.b.t.
325 working on shell pair ( 0 0), 2.2% complete
326 working on shell pair ( 3 2), 11.1% complete
327 working on shell pair ( 5 1), 20.0% complete
328 working on shell pair ( 6 3), 28.9% complete
329 working on shell pair ( 7 4), 37.8% complete
330 working on shell pair ( 8 4), 46.7% complete
331 working on shell pair ( 9 3), 55.6% complete
332 working on shell pair ( 10 1), 64.4% complete
333 working on shell pair ( 10 9), 73.3% complete
334 working on shell pair ( 11 6), 82.2% complete
335 working on shell pair ( 12 2), 91.1% complete
336 working on shell pair ( 12 10), 100.0% complete
337 End of third and fourth q.b.t.
338 Done with pass 1
339
340 Largest first order coefficients (unique):
341 1 -0.04495097 5 A 5 A -> 11 A 11 A (+-+-)
342 2 -0.03663033 4 A 4 A -> 10 A 10 A (+-+-)
343 3 -0.03082621 5 A 4 A -> 11 A 10 A (+-+-)
344 4 -0.02700905 3 A 3 A -> 8 A 8 A (+-+-)
345 5 -0.02589942 5 A 4 A -> 11 A 10 A (++++)
346 6 0.02457960 5 A 3 A -> 11 A 12 A (+-+-)
347 7 -0.02423428 3 A 3 A -> 12 A 12 A (+-+-)
348 8 -0.02205626 4 A 4 A -> 8 A 8 A (+-+-)
349 9 0.02155043 4 A 3 A -> 10 A 12 A (+-+-)
350 10 -0.02108714 3 A 3 A -> 9 A 9 A (+-+-)
351
352 RHF energy [au]: -76.046815909163
353 MP2 correlation energy [au]: -0.235811409263
354 MP2 energy [au]: -76.282627318426
355
356 D1(MP2) = 0.00902217
357 S2 matrix 1-norm = 0.00661720
358 S2 matrix inf-norm = 0.02340045
359 S2 diagnostic = 0.00438122
360
361 Largest S2 values (unique determinants):
362 1 0.00451884 4 A -> 6 A
363 2 0.00421331 3 A -> 12 A
364 3 -0.00417527 5 A -> 27 A
365 4 0.00416223 3 A -> 7 A
366 5 0.00398115 3 A -> 18 A
367 6 -0.00388610 4 A -> 28 A
368 7 0.00367833 3 A -> 29 A
369 8 -0.00341570 3 A -> 21 A
370 9 0.00341117 2 A -> 10 A
371 10 0.00331722 4 A -> 20 A
372
373 D2(MP1) = 0.10986932
374
375 CPHF: iter = 1 rms(P) = 0.0044933006 eps = 0.0000000100
376 CPHF: iter = 2 rms(P) = 0.0020397300 eps = 0.0000000100
377 CPHF: iter = 3 rms(P) = 0.0003248365 eps = 0.0000000100
378 CPHF: iter = 4 rms(P) = 0.0000315169 eps = 0.0000000100
379 CPHF: iter = 5 rms(P) = 0.0000067576 eps = 0.0000000100
380 CPHF: iter = 6 rms(P) = 0.0000009890 eps = 0.0000000100
381 CPHF: iter = 7 rms(P) = 0.0000000698 eps = 0.0000000100
382 CPHF: iter = 8 rms(P) = 0.0000000067 eps = 0.0000000100
383
384 Total MP2 gradient [au]:
385 1 O -0.0000000000 0.0000000000 -0.0135261764
386 2 H -0.0019928638 -0.0000000000 0.0067630882
387 3 H 0.0019928638 -0.0000000000 0.0067630882
388
389 Max Gradient : 0.0135261764 0.0001000000 no
390 Max Displacement : 0.0330084738 0.0001000000 no
391 Gradient*Displace: 0.0005857168 0.0001000000 no
392
393 taking step of size 0.060935
394
395 MBPT2: changing atomic coordinates:
396 Molecular formula: H2O
397 molecule<Molecule>: (
398 symmetry = c1
399 unit = "angstrom"
400 { n atoms geometry }={
401 1 O [ -0.0000000000 -0.0000000000 0.4010682055]
402 2 H [ 0.7452965974 0.0000000000 -0.2005341028]
403 3 H [ -0.7452965974 0.0000000000 -0.2005341028]
404 }
405 )
406 Atomic Masses:
407 15.99491 1.00783 1.00783
408 Using symmetric orthogonalization.
409 n(SO): 30
410 Maximum orthogonalization residual = 4.54656
411 Minimum orthogonalization residual = 0.0177267
412
413 Entered memgrp based MP2 routine
414 nproc = 1
415 Memory available per node: 32000000 Bytes
416 Static memory used per node: 22456 Bytes
417 Total memory used per node: 274856 Bytes
418 Memory required for one pass: 274856 Bytes
419 Minimum memory required: 81896 Bytes
420 Batch size: 5
421 npass rest nbasis nshell nfuncmax
422 1 0 30 13 5
423 nocc nvir nfzc nfzv
424 5 25 0 0
425
426 SCF::compute: energy accuracy = 1.0000000e-08
427
428 integral intermediate storage = 260598 bytes
429 integral cache = 31731962 bytes
430 nuclear repulsion energy = 9.1948345716
431
432 Using symmetric orthogonalization.
433 n(SO): 30
434 Maximum orthogonalization residual = 4.54656
435 Minimum orthogonalization residual = 0.0177267
436 127291 integrals
437 iter 1 energy = -76.0431960778 delta = 8.70347e-02
438 127292 integrals
439 iter 2 energy = -76.0461457466 delta = 6.29528e-03
440 127292 integrals
441 iter 3 energy = -76.0462141682 delta = 1.11135e-03
442 127292 integrals
443 iter 4 energy = -76.0462171070 delta = 1.51989e-04
444 127292 integrals
445 iter 5 energy = -76.0462175215 delta = 4.78859e-05
446 127292 integrals
447 iter 6 energy = -76.0462176216 delta = 2.34829e-05
448 127292 integrals
449 iter 7 energy = -76.0462176277 delta = 5.67434e-06
450 127292 integrals
451 iter 8 energy = -76.0462176279 delta = 8.88623e-07
452 127292 integrals
453 iter 9 energy = -76.0462176279 delta = 1.02550e-07
454 127292 integrals
455 iter 10 energy = -76.0462176279 delta = 1.89010e-08
456
457 HOMO is 5 A = -0.500598
458 LUMO is 6 A = 0.149626
459
460 total scf energy = -76.0462176279
461
462 Memory used for integral intermediates: 871938 Bytes
463 Memory used for integral storage: 15449059 Bytes
464 Size of global distributed array: 180000 Bytes
465 Beginning pass 1
466 Begin loop over shells (erep, 1.+2. q.t.)
467 working on shell pair ( 0 0), 2.2% complete
468 working on shell pair ( 3 2), 11.1% complete
469 working on shell pair ( 5 1), 20.0% complete
470 working on shell pair ( 6 3), 28.9% complete
471 working on shell pair ( 7 4), 37.8% complete
472 working on shell pair ( 8 4), 46.7% complete
473 working on shell pair ( 9 3), 55.6% complete
474 working on shell pair ( 10 1), 64.4% complete
475 working on shell pair ( 10 9), 73.3% complete
476 working on shell pair ( 11 6), 82.2% complete
477 working on shell pair ( 12 2), 91.1% complete
478 working on shell pair ( 12 10), 100.0% complete
479 End of loop over shells
480 Begin third q.t.
481 End of third q.t.
482 Begin fourth q.t.
483 End of fourth q.t.
484 Begin third and fourth q.b.t.
485 working on shell pair ( 0 0), 2.2% complete
486 working on shell pair ( 3 2), 11.1% complete
487 working on shell pair ( 5 1), 20.0% complete
488 working on shell pair ( 6 3), 28.9% complete
489 working on shell pair ( 7 4), 37.8% complete
490 working on shell pair ( 8 4), 46.7% complete
491 working on shell pair ( 9 3), 55.6% complete
492 working on shell pair ( 10 1), 64.4% complete
493 working on shell pair ( 10 9), 73.3% complete
494 working on shell pair ( 11 6), 82.2% complete
495 working on shell pair ( 12 2), 91.1% complete
496 working on shell pair ( 12 10), 100.0% complete
497 End of third and fourth q.b.t.
498 Done with pass 1
499
500 Largest first order coefficients (unique):
501 1 -0.04497848 5 A 5 A -> 11 A 11 A (+-+-)
502 2 -0.03593428 4 A 4 A -> 10 A 10 A (+-+-)
503 3 -0.03052531 5 A 4 A -> 11 A 10 A (+-+-)
504 4 -0.02777706 3 A 3 A -> 8 A 8 A (+-+-)
505 5 -0.02555396 5 A 4 A -> 11 A 10 A (++++)
506 6 0.02469724 5 A 3 A -> 11 A 12 A (+-+-)
507 7 -0.02433789 3 A 3 A -> 12 A 12 A (+-+-)
508 8 -0.02230554 4 A 4 A -> 8 A 8 A (+-+-)
509 9 0.02142438 4 A 3 A -> 10 A 12 A (+-+-)
510 10 -0.02109062 5 A 3 A -> 12 A 11 A (++++)
511
512 RHF energy [au]: -76.046217627884
513 MP2 correlation energy [au]: -0.236675212757
514 MP2 energy [au]: -76.282892840641
515
516 D1(MP2) = 0.00926878
517 S2 matrix 1-norm = 0.00659134
518 S2 matrix inf-norm = 0.02379199
519 S2 diagnostic = 0.00449848
520
521 Largest S2 values (unique determinants):
522 1 0.00472224 4 A -> 6 A
523 2 0.00450655 3 A -> 12 A
524 3 0.00420068 3 A -> 7 A
525 4 0.00418088 5 A -> 27 A
526 5 -0.00417744 3 A -> 18 A
527 6 -0.00390041 4 A -> 28 A
528 7 -0.00374821 3 A -> 29 A
529 8 0.00352942 2 A -> 10 A
530 9 -0.00340568 3 A -> 21 A
531 10 0.00333867 4 A -> 20 A
532
533 D2(MP1) = 0.11093323
534
535 CPHF: iter = 1 rms(P) = 0.0045846623 eps = 0.0000000100
536 CPHF: iter = 2 rms(P) = 0.0021512225 eps = 0.0000000100
537 CPHF: iter = 3 rms(P) = 0.0003484117 eps = 0.0000000100
538 CPHF: iter = 4 rms(P) = 0.0000364364 eps = 0.0000000100
539 CPHF: iter = 5 rms(P) = 0.0000077625 eps = 0.0000000100
540 CPHF: iter = 6 rms(P) = 0.0000010837 eps = 0.0000000100
541 CPHF: iter = 7 rms(P) = 0.0000000786 eps = 0.0000000100
542 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
543
544 Total MP2 gradient [au]:
545 1 O -0.0000000000 0.0000000000 0.0012745544
546 2 H 0.0000086087 -0.0000000000 -0.0006372772
547 3 H -0.0000086087 -0.0000000000 -0.0006372772
548
549 Max Gradient : 0.0012745544 0.0001000000 no
550 Max Displacement : 0.0032293462 0.0001000000 no
551 Gradient*Displace: 0.0000061298 0.0001000000 yes
552
553 taking step of size 0.006128
554
555 MBPT2: changing atomic coordinates:
556 Molecular formula: H2O
557 molecule<Molecule>: (
558 symmetry = c1
559 unit = "angstrom"
560 { n atoms geometry }={
561 1 O [ -0.0000000000 -0.0000000000 0.3993593090]
562 2 H [ 0.7466550391 0.0000000000 -0.1996796545]
563 3 H [ -0.7466550391 0.0000000000 -0.1996796545]
564 }
565 )
566 Atomic Masses:
567 15.99491 1.00783 1.00783
568 Using symmetric orthogonalization.
569 n(SO): 30
570 Maximum orthogonalization residual = 4.54437
571 Minimum orthogonalization residual = 0.0177201
572
573 Entered memgrp based MP2 routine
574 nproc = 1
575 Memory available per node: 32000000 Bytes
576 Static memory used per node: 22456 Bytes
577 Total memory used per node: 274856 Bytes
578 Memory required for one pass: 274856 Bytes
579 Minimum memory required: 81896 Bytes
580 Batch size: 5
581 npass rest nbasis nshell nfuncmax
582 1 0 30 13 5
583 nocc nvir nfzc nfzv
584 5 25 0 0
585
586 SCF::compute: energy accuracy = 1.0000000e-08
587
588 integral intermediate storage = 260598 bytes
589 integral cache = 31731962 bytes
590 nuclear repulsion energy = 9.1992563040
591
592 Using symmetric orthogonalization.
593 n(SO): 30
594 Maximum orthogonalization residual = 4.54437
595 Minimum orthogonalization residual = 0.0177201
596 127291 integrals
597 iter 1 energy = -76.0462692830 delta = 8.91056e-02
598 127292 integrals
599 iter 2 energy = -76.0462985526 delta = 6.27960e-04
600 127292 integrals
601 iter 3 energy = -76.0462992096 delta = 1.05758e-04
602 127292 integrals
603 iter 4 energy = -76.0462992346 delta = 1.46269e-05
604 127292 integrals
605 iter 5 energy = -76.0462992379 delta = 4.96139e-06
606 127292 integrals
607 iter 6 energy = -76.0462992382 delta = 1.01470e-06
608 127292 integrals
609 iter 7 energy = -76.0462992382 delta = 4.06713e-07
610 127292 integrals
611 iter 8 energy = -76.0462992382 delta = 8.95172e-08
612 127292 integrals
613 iter 9 energy = -76.0462992382 delta = 1.04104e-08
614
615 HOMO is 5 A = -0.500511
616 LUMO is 6 A = 0.149785
617
618 total scf energy = -76.0462992382
619
620 Memory used for integral intermediates: 871938 Bytes
621 Memory used for integral storage: 15449059 Bytes
622 Size of global distributed array: 180000 Bytes
623 Beginning pass 1
624 Begin loop over shells (erep, 1.+2. q.t.)
625 working on shell pair ( 0 0), 2.2% complete
626 working on shell pair ( 3 2), 11.1% complete
627 working on shell pair ( 5 1), 20.0% complete
628 working on shell pair ( 6 3), 28.9% complete
629 working on shell pair ( 7 4), 37.8% complete
630 working on shell pair ( 8 4), 46.7% complete
631 working on shell pair ( 9 3), 55.6% complete
632 working on shell pair ( 10 1), 64.4% complete
633 working on shell pair ( 10 9), 73.3% complete
634 working on shell pair ( 11 6), 82.2% complete
635 working on shell pair ( 12 2), 91.1% complete
636 working on shell pair ( 12 10), 100.0% complete
637 End of loop over shells
638 Begin third q.t.
639 End of third q.t.
640 Begin fourth q.t.
641 End of fourth q.t.
642 Begin third and fourth q.b.t.
643 working on shell pair ( 0 0), 2.2% complete
644 working on shell pair ( 3 2), 11.1% complete
645 working on shell pair ( 5 1), 20.0% complete
646 working on shell pair ( 6 3), 28.9% complete
647 working on shell pair ( 7 4), 37.8% complete
648 working on shell pair ( 8 4), 46.7% complete
649 working on shell pair ( 9 3), 55.6% complete
650 working on shell pair ( 10 1), 64.4% complete
651 working on shell pair ( 10 9), 73.3% complete
652 working on shell pair ( 11 6), 82.2% complete
653 working on shell pair ( 12 2), 91.1% complete
654 working on shell pair ( 12 10), 100.0% complete
655 End of third and fourth q.b.t.
656 Done with pass 1
657
658 Largest first order coefficients (unique):
659 1 -0.04497774 5 A 5 A -> 11 A 11 A (+-+-)
660 2 -0.03600874 4 A 4 A -> 10 A 10 A (+-+-)
661 3 -0.03055788 5 A 4 A -> 11 A 10 A (+-+-)
662 4 -0.02770846 3 A 3 A -> 8 A 8 A (+-+-)
663 5 -0.02559066 5 A 4 A -> 11 A 10 A (++++)
664 6 0.02468448 5 A 3 A -> 11 A 12 A (+-+-)
665 7 -0.02432534 3 A 3 A -> 12 A 12 A (+-+-)
666 8 -0.02228377 4 A 4 A -> 8 A 8 A (+-+-)
667 9 0.02143558 4 A 3 A -> 10 A 12 A (+-+-)
668 10 -0.02108019 5 A 3 A -> 12 A 11 A (++++)
669
670 RHF energy [au]: -76.046299238217
671 MP2 correlation energy [au]: -0.236596606826
672 MP2 energy [au]: -76.282895845043
673
674 D1(MP2) = 0.00924579
675 S2 matrix 1-norm = 0.00659735
676 S2 matrix inf-norm = 0.02376072
677 S2 diagnostic = 0.00448793
678
679 Largest S2 values (unique determinants):
680 1 0.00470607 4 A -> 6 A
681 2 0.00448074 3 A -> 12 A
682 3 0.00419442 3 A -> 7 A
683 4 -0.00418059 5 A -> 27 A
684 5 -0.00416135 3 A -> 18 A
685 6 -0.00389972 4 A -> 28 A
686 7 0.00374211 3 A -> 29 A
687 8 0.00351959 2 A -> 10 A
688 9 0.00340658 3 A -> 21 A
689 10 0.00333852 4 A -> 20 A
690
691 D2(MP1) = 0.11084203
692
693 CPHF: iter = 1 rms(P) = 0.0045792957 eps = 0.0000000100
694 CPHF: iter = 2 rms(P) = 0.0021424069 eps = 0.0000000100
695 CPHF: iter = 3 rms(P) = 0.0003463418 eps = 0.0000000100
696 CPHF: iter = 4 rms(P) = 0.0000359482 eps = 0.0000000100
697 CPHF: iter = 5 rms(P) = 0.0000076703 eps = 0.0000000100
698 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
699 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
700 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
701
702 Total MP2 gradient [au]:
703 1 O 0.0000000000 0.0000000000 0.0000091473
704 2 H 0.0000307882 -0.0000000000 -0.0000045736
705 3 H -0.0000307882 -0.0000000000 -0.0000045736
706
707 Max Gradient : 0.0000307882 0.0001000000 yes
708 Max Displacement : 0.0001209411 0.0001000000 no
709 Gradient*Displace: 0.0000000067 0.0001000000 yes
710
711 taking step of size 0.000168
712
713 MBPT2: changing atomic coordinates:
714 Molecular formula: H2O
715 molecule<Molecule>: (
716 symmetry = c1
717 unit = "angstrom"
718 { n atoms geometry }={
719 1 O [ -0.0000000000 -0.0000000000 0.3993894871]
720 2 H [ 0.7465910399 0.0000000000 -0.1996947435]
721 3 H [ -0.7465910399 0.0000000000 -0.1996947435]
722 }
723 )
724 Atomic Masses:
725 15.99491 1.00783 1.00783
726 Using symmetric orthogonalization.
727 n(SO): 30
728 Maximum orthogonalization residual = 4.54452
729 Minimum orthogonalization residual = 0.0177179
730
731 Entered memgrp based MP2 routine
732 nproc = 1
733 Memory available per node: 32000000 Bytes
734 Static memory used per node: 22456 Bytes
735 Total memory used per node: 274856 Bytes
736 Memory required for one pass: 274856 Bytes
737 Minimum memory required: 81896 Bytes
738 Batch size: 5
739 npass rest nbasis nshell nfuncmax
740 1 0 30 13 5
741 nocc nvir nfzc nfzv
742 5 25 0 0
743
744 SCF::compute: energy accuracy = 1.0000000e-08
745
746 integral intermediate storage = 260598 bytes
747 integral cache = 31731962 bytes
748 nuclear repulsion energy = 9.1994861599
749
750 Using symmetric orthogonalization.
751 n(SO): 30
752 Maximum orthogonalization residual = 4.54452
753 Minimum orthogonalization residual = 0.0177179
754 127291 integrals
755 iter 1 energy = -76.0462992493 delta = 8.88940e-02
756 127292 integrals
757 iter 2 energy = -76.0462994569 delta = 1.06740e-05
758 127292 integrals
759 iter 3 energy = -76.0462994573 delta = 1.63564e-06
760 127292 integrals
761 iter 4 energy = -76.0462994573 delta = 2.86811e-07
762 127292 integrals
763 iter 5 energy = -76.0462994573 delta = 5.40531e-08
764 127292 integrals
765 iter 6 energy = -76.0462994573 delta = 2.87867e-08
766
767 HOMO is 5 A = -0.500516
768 LUMO is 6 A = 0.149785
769
770 total scf energy = -76.0462994573
771
772 Memory used for integral intermediates: 871938 Bytes
773 Memory used for integral storage: 15449059 Bytes
774 Size of global distributed array: 180000 Bytes
775 Beginning pass 1
776 Begin loop over shells (erep, 1.+2. q.t.)
777 working on shell pair ( 0 0), 2.2% complete
778 working on shell pair ( 3 2), 11.1% complete
779 working on shell pair ( 5 1), 20.0% complete
780 working on shell pair ( 6 3), 28.9% complete
781 working on shell pair ( 7 4), 37.8% complete
782 working on shell pair ( 8 4), 46.7% complete
783 working on shell pair ( 9 3), 55.6% complete
784 working on shell pair ( 10 1), 64.4% complete
785 working on shell pair ( 10 9), 73.3% complete
786 working on shell pair ( 11 6), 82.2% complete
787 working on shell pair ( 12 2), 91.1% complete
788 working on shell pair ( 12 10), 100.0% complete
789 End of loop over shells
790 Begin third q.t.
791 End of third q.t.
792 Begin fourth q.t.
793 End of fourth q.t.
794 Begin third and fourth q.b.t.
795 working on shell pair ( 0 0), 2.2% complete
796 working on shell pair ( 3 2), 11.1% complete
797 working on shell pair ( 5 1), 20.0% complete
798 working on shell pair ( 6 3), 28.9% complete
799 working on shell pair ( 7 4), 37.8% complete
800 working on shell pair ( 8 4), 46.7% complete
801 working on shell pair ( 9 3), 55.6% complete
802 working on shell pair ( 10 1), 64.4% complete
803 working on shell pair ( 10 9), 73.3% complete
804 working on shell pair ( 11 6), 82.2% complete
805 working on shell pair ( 12 2), 91.1% complete
806 working on shell pair ( 12 10), 100.0% complete
807 End of third and fourth q.b.t.
808 Done with pass 1
809
810 Largest first order coefficients (unique):
811 1 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-)
812 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-)
813 3 -0.03055692 5 A 4 A -> 11 A 10 A (+-+-)
814 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-)
815 5 -0.02558971 5 A 4 A -> 11 A 10 A (++++)
816 6 -0.02468486 5 A 3 A -> 11 A 12 A (+-+-)
817 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-)
818 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-)
819 9 -0.02143561 4 A 3 A -> 10 A 12 A (+-+-)
820 10 0.02108051 5 A 3 A -> 12 A 11 A (++++)
821
822 RHF energy [au]: -76.046299457311
823 MP2 correlation energy [au]: -0.236596390532
824 MP2 energy [au]: -76.282895847843
825
826 D1(MP2) = 0.00924578
827 S2 matrix 1-norm = 0.00659679
828 S2 matrix inf-norm = 0.02376013
829 S2 diagnostic = 0.00448787
830
831 Largest S2 values (unique determinants):
832 1 -0.00470577 4 A -> 6 A
833 2 0.00448067 3 A -> 12 A
834 3 -0.00419474 3 A -> 7 A
835 4 -0.00418055 5 A -> 27 A
836 5 -0.00416133 3 A -> 18 A
837 6 -0.00389958 4 A -> 28 A
838 7 -0.00374206 3 A -> 29 A
839 8 0.00351949 2 A -> 10 A
840 9 -0.00340647 3 A -> 21 A
841 10 -0.00333864 4 A -> 20 A
842
843 D2(MP1) = 0.11084103
844
845 CPHF: iter = 1 rms(P) = 0.0045788397 eps = 0.0000000100
846 CPHF: iter = 2 rms(P) = 0.0021422380 eps = 0.0000000100
847 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100
848 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100
849 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100
850 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
851 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
852 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
853
854 Total MP2 gradient [au]:
855 1 O -0.0000000000 -0.0000000000 -0.0000010795
856 2 H -0.0000009119 -0.0000000000 0.0000005398
857 3 H 0.0000009119 0.0000000000 0.0000005398
858
859 Max Gradient : 0.0000010795 0.0001000000 yes
860 Max Displacement : 0.0000019382 0.0001000000 yes
861 Gradient*Displace: 0.0000000000 0.0001000000 yes
862
863 All convergence criteria have been met.
864 The optimization has converged.
865
866 Value of the MolecularEnergy: -76.2828958478
867
868 The external rank is 6
869 Computing molecular hessian from 6 displacements:
870 Starting at displacement: 0
871 Hessian options:
872 displacement: 0.01 bohr
873 gradient_accuracy: 1e-05 au
874 eliminate_cubic_terms: yes
875 only_totally_symmetric: no
876
877 Beginning displacement 0:
878 Molecule: setting point group to c1
879 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
880 Using symmetric orthogonalization.
881 n(SO): 30
882 Maximum orthogonalization residual = 4.54452
883 Minimum orthogonalization residual = 0.0177179
884
885 Entered memgrp based MP2 routine
886 nproc = 1
887 Memory available per node: 32000000 Bytes
888 Static memory used per node: 22456 Bytes
889 Total memory used per node: 274856 Bytes
890 Memory required for one pass: 274856 Bytes
891 Minimum memory required: 81896 Bytes
892 Batch size: 5
893 npass rest nbasis nshell nfuncmax
894 1 0 30 13 5
895 nocc nvir nfzc nfzv
896 5 25 0 0
897
898 SCF::compute: energy accuracy = 1.0000000e-08
899
900 integral intermediate storage = 260598 bytes
901 integral cache = 31731962 bytes
902 nuclear repulsion energy = 9.1994861599
903
904 Using symmetric orthogonalization.
905 n(SO): 30
906 Maximum orthogonalization residual = 4.54452
907 Minimum orthogonalization residual = 0.0177179
908 127291 integrals
909 iter 1 energy = -76.0462992726 delta = 8.88949e-02
910 127292 integrals
911 iter 2 energy = -76.0462994573 delta = 5.87550e-08
912 127292 integrals
913 iter 3 energy = -76.0462994573 delta = 2.76826e-08
914 127292 integrals
915 iter 4 energy = -76.0462994573 delta = 3.24535e-08
916
917 HOMO is 5 A = -0.500516
918 LUMO is 6 A = 0.149785
919
920 total scf energy = -76.0462994573
921
922 Memory used for integral intermediates: 871938 Bytes
923 Memory used for integral storage: 15449059 Bytes
924 Size of global distributed array: 180000 Bytes
925 Beginning pass 1
926 Begin loop over shells (erep, 1.+2. q.t.)
927 working on shell pair ( 0 0), 2.2% complete
928 working on shell pair ( 3 2), 11.1% complete
929 working on shell pair ( 5 1), 20.0% complete
930 working on shell pair ( 6 3), 28.9% complete
931 working on shell pair ( 7 4), 37.8% complete
932 working on shell pair ( 8 4), 46.7% complete
933 working on shell pair ( 9 3), 55.6% complete
934 working on shell pair ( 10 1), 64.4% complete
935 working on shell pair ( 10 9), 73.3% complete
936 working on shell pair ( 11 6), 82.2% complete
937 working on shell pair ( 12 2), 91.1% complete
938 working on shell pair ( 12 10), 100.0% complete
939 End of loop over shells
940 Begin third q.t.
941 End of third q.t.
942 Begin fourth q.t.
943 End of fourth q.t.
944 Begin third and fourth q.b.t.
945 working on shell pair ( 0 0), 2.2% complete
946 working on shell pair ( 3 2), 11.1% complete
947 working on shell pair ( 5 1), 20.0% complete
948 working on shell pair ( 6 3), 28.9% complete
949 working on shell pair ( 7 4), 37.8% complete
950 working on shell pair ( 8 4), 46.7% complete
951 working on shell pair ( 9 3), 55.6% complete
952 working on shell pair ( 10 1), 64.4% complete
953 working on shell pair ( 10 9), 73.3% complete
954 working on shell pair ( 11 6), 82.2% complete
955 working on shell pair ( 12 2), 91.1% complete
956 working on shell pair ( 12 10), 100.0% complete
957 End of third and fourth q.b.t.
958 Done with pass 1
959
960 Largest first order coefficients (unique):
961 1 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-)
962 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-)
963 3 0.03055692 5 A 4 A -> 11 A 10 A (+-+-)
964 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-)
965 5 0.02558971 5 A 4 A -> 11 A 10 A (++++)
966 6 0.02468486 5 A 3 A -> 11 A 12 A (+-+-)
967 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-)
968 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-)
969 9 -0.02143561 4 A 3 A -> 10 A 12 A (+-+-)
970 10 -0.02108052 5 A 3 A -> 12 A 11 A (++++)
971
972 RHF energy [au]: -76.046299457311
973 MP2 correlation energy [au]: -0.236596390698
974 MP2 energy [au]: -76.282895848009
975
976 D1(MP2) = 0.00924578
977 S2 matrix 1-norm = 0.00659679
978 S2 matrix inf-norm = 0.02376013
979 S2 diagnostic = 0.00448787
980
981 Largest S2 values (unique determinants):
982 1 -0.00470577 4 A -> 6 A
983 2 0.00448067 3 A -> 12 A
984 3 -0.00419474 3 A -> 7 A
985 4 -0.00418055 5 A -> 27 A
986 5 -0.00416133 3 A -> 18 A
987 6 -0.00389958 4 A -> 28 A
988 7 -0.00374206 3 A -> 29 A
989 8 0.00351949 2 A -> 10 A
990 9 -0.00340647 3 A -> 21 A
991 10 -0.00333864 4 A -> 20 A
992
993 D2(MP1) = 0.11084103
994
995 CPHF: iter = 1 rms(P) = 0.0045788400 eps = 0.0000000100
996 CPHF: iter = 2 rms(P) = 0.0021422378 eps = 0.0000000100
997 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100
998 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100
999 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100
1000 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
1001 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
1002 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
1003
1004 Total MP2 gradient [au]:
1005 1 O 0.0000000000 -0.0000000000 -0.0000010796
1006 2 H -0.0000009080 0.0000000000 0.0000005398
1007 3 H 0.0000009080 0.0000000000 0.0000005398
1008
1009 Beginning displacement 1:
1010 Molecule: setting point group to c1
1011 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
1012 Using symmetric orthogonalization.
1013 n(SO): 30
1014 Maximum orthogonalization residual = 4.55386
1015 Minimum orthogonalization residual = 0.0175635
1016
1017 Entered memgrp based MP2 routine
1018 nproc = 1
1019 Memory available per node: 32000000 Bytes
1020 Static memory used per node: 22456 Bytes
1021 Total memory used per node: 274856 Bytes
1022 Memory required for one pass: 274856 Bytes
1023 Minimum memory required: 81896 Bytes
1024 Batch size: 5
1025 npass rest nbasis nshell nfuncmax
1026 1 0 30 13 5
1027 nocc nvir nfzc nfzv
1028 5 25 0 0
1029
1030 SCF::compute: energy accuracy = 1.0000000e-08
1031
1032 integral intermediate storage = 260598 bytes
1033 integral cache = 31731962 bytes
1034 nuclear repulsion energy = 9.2182786859
1035
1036 Using symmetric orthogonalization.
1037 n(SO): 30
1038 Maximum orthogonalization residual = 4.55386
1039 Minimum orthogonalization residual = 0.0175635
1040 127291 integrals
1041 iter 1 energy = -76.0462768314 delta = 8.89915e-02
1042 127292 integrals
1043 iter 2 energy = -76.0463481711 delta = 5.29122e-04
1044 127292 integrals
1045 iter 3 energy = -76.0463493698 delta = 7.54074e-05
1046 127292 integrals
1047 iter 4 energy = -76.0463494059 delta = 1.52932e-05
1048 127292 integrals
1049 iter 5 energy = -76.0463494116 delta = 3.81146e-06
1050 127292 integrals
1051 iter 6 energy = -76.0463494123 delta = 1.75115e-06
1052 127292 integrals
1053 iter 7 energy = -76.0463494124 delta = 4.29576e-07
1054 127289 integrals
1055 iter 8 energy = -76.0463494124 delta = 5.68577e-08
1056 127292 integrals
1057 iter 9 energy = -76.0463494124 delta = 1.12650e-08
1058
1059 HOMO is 5 A = -0.500807
1060 LUMO is 6 A = 0.149909
1061
1062 total scf energy = -76.0463494124
1063
1064 Memory used for integral intermediates: 871938 Bytes
1065 Memory used for integral storage: 15449059 Bytes
1066 Size of global distributed array: 180000 Bytes
1067 Beginning pass 1
1068 Begin loop over shells (erep, 1.+2. q.t.)
1069 working on shell pair ( 0 0), 2.2% complete
1070 working on shell pair ( 3 2), 11.1% complete
1071 working on shell pair ( 5 1), 20.0% complete
1072 working on shell pair ( 6 3), 28.9% complete
1073 working on shell pair ( 7 4), 37.8% complete
1074 working on shell pair ( 8 4), 46.7% complete
1075 working on shell pair ( 9 3), 55.6% complete
1076 working on shell pair ( 10 1), 64.4% complete
1077 working on shell pair ( 10 9), 73.3% complete
1078 working on shell pair ( 11 6), 82.2% complete
1079 working on shell pair ( 12 2), 91.1% complete
1080 working on shell pair ( 12 10), 100.0% complete
1081 End of loop over shells
1082 Begin third q.t.
1083 End of third q.t.
1084 Begin fourth q.t.
1085 End of fourth q.t.
1086 Begin third and fourth q.b.t.
1087 working on shell pair ( 0 0), 2.2% complete
1088 working on shell pair ( 3 2), 11.1% complete
1089 working on shell pair ( 5 1), 20.0% complete
1090 working on shell pair ( 6 3), 28.9% complete
1091 working on shell pair ( 7 4), 37.8% complete
1092 working on shell pair ( 8 4), 46.7% complete
1093 working on shell pair ( 9 3), 55.6% complete
1094 working on shell pair ( 10 1), 64.4% complete
1095 working on shell pair ( 10 9), 73.3% complete
1096 working on shell pair ( 11 6), 82.2% complete
1097 working on shell pair ( 12 2), 91.1% complete
1098 working on shell pair ( 12 10), 100.0% complete
1099 End of third and fourth q.b.t.
1100 Done with pass 1
1101
1102 Largest first order coefficients (unique):
1103 1 -0.04495378 5 A 5 A -> 11 A 11 A (+-+-)
1104 2 -0.03591507 4 A 4 A -> 10 A 10 A (+-+-)
1105 3 -0.03050980 5 A 4 A -> 11 A 10 A (+-+-)
1106 4 -0.02769004 3 A 3 A -> 8 A 8 A (+-+-)
1107 5 -0.02554587 5 A 4 A -> 11 A 10 A (++++)
1108 6 0.02470326 5 A 3 A -> 11 A 12 A (+-+-)
1109 7 -0.02435243 3 A 3 A -> 12 A 12 A (+-+-)
1110 8 -0.02228355 4 A 4 A -> 8 A 8 A (+-+-)
1111 9 0.02144453 4 A 3 A -> 10 A 12 A (+-+-)
1112 10 -0.02109671 5 A 3 A -> 12 A 11 A (++++)
1113
1114 RHF energy [au]: -76.046349412372
1115 MP2 correlation energy [au]: -0.236533509718
1116 MP2 energy [au]: -76.282882922089
1117
1118 D1(MP2) = 0.00923137
1119 S2 matrix 1-norm = 0.00656218
1120 S2 matrix inf-norm = 0.02369973
1121 S2 diagnostic = 0.00447770
1122
1123 Largest S2 values (unique determinants):
1124 1 0.00467557 4 A -> 6 A
1125 2 0.00446008 3 A -> 12 A
1126 3 0.00421357 3 A -> 7 A
1127 4 0.00417732 5 A -> 27 A
1128 5 0.00415004 3 A -> 18 A
1129 6 0.00388953 4 A -> 28 A
1130 7 -0.00373532 3 A -> 29 A
1131 8 -0.00350643 2 A -> 10 A
1132 9 -0.00339921 3 A -> 21 A
1133 10 -0.00334691 4 A -> 20 A
1134
1135 D2(MP1) = 0.11071578
1136
1137 CPHF: iter = 1 rms(P) = 0.0045436865 eps = 0.0000000100
1138 CPHF: iter = 2 rms(P) = 0.0021250106 eps = 0.0000000100
1139 CPHF: iter = 3 rms(P) = 0.0003441773 eps = 0.0000000100
1140 CPHF: iter = 4 rms(P) = 0.0000358438 eps = 0.0000000100
1141 CPHF: iter = 5 rms(P) = 0.0000075982 eps = 0.0000000100
1142 CPHF: iter = 6 rms(P) = 0.0000010669 eps = 0.0000000100
1143 CPHF: iter = 7 rms(P) = 0.0000000773 eps = 0.0000000100
1144 CPHF: iter = 8 rms(P) = 0.0000000074 eps = 0.0000000100
1145
1146 Total MP2 gradient [au]:
1147 1 O -0.0000000000 0.0000000000 -0.0015188570
1148 2 H -0.0022135605 0.0000000000 0.0007594285
1149 3 H 0.0022135605 -0.0000000000 0.0007594285
1150
1151 Beginning displacement 2:
1152 Molecule: setting point group to c1
1153 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
1154 Using symmetric orthogonalization.
1155 n(SO): 30
1156 Maximum orthogonalization residual = 4.55121
1157 Minimum orthogonalization residual = 0.0174645
1158
1159 Entered memgrp based MP2 routine
1160 nproc = 1
1161 Memory available per node: 32000000 Bytes
1162 Static memory used per node: 22456 Bytes
1163 Total memory used per node: 274856 Bytes
1164 Memory required for one pass: 274856 Bytes
1165 Minimum memory required: 81896 Bytes
1166 Batch size: 5
1167 npass rest nbasis nshell nfuncmax
1168 1 0 30 13 5
1169 nocc nvir nfzc nfzv
1170 5 25 0 0
1171
1172 SCF::compute: energy accuracy = 1.0000000e-08
1173
1174 integral intermediate storage = 260598 bytes
1175 integral cache = 31731962 bytes
1176 nuclear repulsion energy = 9.2429290198
1177
1178 Using symmetric orthogonalization.
1179 n(SO): 30
1180 Maximum orthogonalization residual = 4.55121
1181 Minimum orthogonalization residual = 0.0174645
1182 127291 integrals
1183 iter 1 energy = -76.0463361278 delta = 8.96026e-02
1184 127292 integrals
1185 iter 2 energy = -76.0466065429 delta = 2.09817e-03
1186 127292 integrals
1187 iter 3 energy = -76.0466128673 delta = 3.45774e-04
1188 127292 integrals
1189 iter 4 energy = -76.0466131800 delta = 5.07953e-05
1190 127292 integrals
1191 iter 5 energy = -76.0466132210 delta = 1.58613e-05
1192 127292 integrals
1193 iter 6 energy = -76.0466132277 delta = 5.79021e-06
1194 127292 integrals
1195 iter 7 energy = -76.0466132282 delta = 1.62260e-06
1196 127292 integrals
1197 iter 8 energy = -76.0466132282 delta = 2.94381e-07
1198 127292 integrals
1199 iter 9 energy = -76.0466132282 delta = 3.20260e-08
1200
1201 HOMO is 5 A = -0.500666
1202 LUMO is 6 A = 0.150509
1203
1204 total scf energy = -76.0466132282
1205
1206 Memory used for integral intermediates: 871938 Bytes
1207 Memory used for integral storage: 15449059 Bytes
1208 Size of global distributed array: 180000 Bytes
1209 Beginning pass 1
1210 Begin loop over shells (erep, 1.+2. q.t.)
1211 working on shell pair ( 0 0), 2.2% complete
1212 working on shell pair ( 3 2), 11.1% complete
1213 working on shell pair ( 5 1), 20.0% complete
1214 working on shell pair ( 6 3), 28.9% complete
1215 working on shell pair ( 7 4), 37.8% complete
1216 working on shell pair ( 8 4), 46.7% complete
1217 working on shell pair ( 9 3), 55.6% complete
1218 working on shell pair ( 10 1), 64.4% complete
1219 working on shell pair ( 10 9), 73.3% complete
1220 working on shell pair ( 11 6), 82.2% complete
1221 working on shell pair ( 12 2), 91.1% complete
1222 working on shell pair ( 12 10), 100.0% complete
1223 End of loop over shells
1224 Begin third q.t.
1225 End of third q.t.
1226 Begin fourth q.t.
1227 End of fourth q.t.
1228 Begin third and fourth q.b.t.
1229 working on shell pair ( 0 0), 2.2% complete
1230 working on shell pair ( 3 2), 11.1% complete
1231 working on shell pair ( 5 1), 20.0% complete
1232 working on shell pair ( 6 3), 28.9% complete
1233 working on shell pair ( 7 4), 37.8% complete
1234 working on shell pair ( 8 4), 46.7% complete
1235 working on shell pair ( 9 3), 55.6% complete
1236 working on shell pair ( 10 1), 64.4% complete
1237 working on shell pair ( 10 9), 73.3% complete
1238 working on shell pair ( 11 6), 82.2% complete
1239 working on shell pair ( 12 2), 91.1% complete
1240 working on shell pair ( 12 10), 100.0% complete
1241 End of third and fourth q.b.t.
1242 Done with pass 1
1243
1244 Largest first order coefficients (unique):
1245 1 -0.04493895 5 A 5 A -> 11 A 11 A (+-+-)
1246 2 -0.03611883 4 A 4 A -> 10 A 10 A (+-+-)
1247 3 0.03059542 5 A 4 A -> 11 A 10 A (+-+-)
1248 4 -0.02744500 3 A 3 A -> 8 A 8 A (+-+-)
1249 5 0.02564686 5 A 4 A -> 11 A 10 A (++++)
1250 6 -0.02466967 5 A 3 A -> 11 A 12 A (+-+-)
1251 7 -0.02432392 3 A 3 A -> 12 A 12 A (+-+-)
1252 8 -0.02220886 4 A 4 A -> 8 A 8 A (+-+-)
1253 9 0.02148725 4 A 3 A -> 10 A 12 A (+-+-)
1254 10 0.02106983 5 A 3 A -> 12 A 11 A (++++)
1255
1256 RHF energy [au]: -76.046613228211
1257 MP2 correlation energy [au]: -0.236237855936
1258 MP2 energy [au]: -76.282851084147
1259
1260 D1(MP2) = 0.00914752
1261 S2 matrix 1-norm = 0.00656312
1262 S2 matrix inf-norm = 0.02356322
1263 S2 diagnostic = 0.00443733
1264
1265 Largest S2 values (unique determinants):
1266 1 -0.00460486 4 A -> 6 A
1267 2 0.00436287 3 A -> 12 A
1268 3 -0.00420292 3 A -> 7 A
1269 4 -0.00417467 5 A -> 27 A
1270 5 0.00408877 3 A -> 18 A
1271 6 0.00388220 4 A -> 28 A
1272 7 -0.00371121 3 A -> 29 A
1273 8 0.00346633 2 A -> 10 A
1274 9 0.00339965 3 A -> 21 A
1275 10 0.00334800 4 A -> 20 A
1276
1277 D2(MP1) = 0.11034551
1278
1279 CPHF: iter = 1 rms(P) = 0.0045076285 eps = 0.0000000100
1280 CPHF: iter = 2 rms(P) = 0.0020865717 eps = 0.0000000100
1281 CPHF: iter = 3 rms(P) = 0.0003361434 eps = 0.0000000100
1282 CPHF: iter = 4 rms(P) = 0.0000341831 eps = 0.0000000100
1283 CPHF: iter = 5 rms(P) = 0.0000072579 eps = 0.0000000100
1284 CPHF: iter = 6 rms(P) = 0.0000010345 eps = 0.0000000100
1285 CPHF: iter = 7 rms(P) = 0.0000000743 eps = 0.0000000100
1286 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
1287
1288 Total MP2 gradient [au]:
1289 1 O -0.0000000000 0.0000000000 -0.0066002602
1290 2 H -0.0033285464 -0.0000000000 0.0033001301
1291 3 H 0.0033285464 -0.0000000000 0.0033001301
1292
1293 Beginning displacement 3:
1294 Molecule: setting point group to c1
1295 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
1296 Using symmetric orthogonalization.
1297 n(SO): 30
1298 Maximum orthogonalization residual = 4.5352
1299 Minimum orthogonalization residual = 0.0178772
1300
1301 Entered memgrp based MP2 routine
1302 nproc = 1
1303 Memory available per node: 32000000 Bytes
1304 Static memory used per node: 22456 Bytes
1305 Total memory used per node: 274856 Bytes
1306 Memory required for one pass: 274856 Bytes
1307 Minimum memory required: 81896 Bytes
1308 Batch size: 5
1309 npass rest nbasis nshell nfuncmax
1310 1 0 30 13 5
1311 nocc nvir nfzc nfzv
1312 5 25 0 0
1313
1314 SCF::compute: energy accuracy = 1.0000000e-08
1315
1316 integral intermediate storage = 260598 bytes
1317 integral cache = 31731962 bytes
1318 nuclear repulsion energy = 9.1806584084
1319
1320 Using symmetric orthogonalization.
1321 n(SO): 30
1322 Maximum orthogonalization residual = 4.5352
1323 Minimum orthogonalization residual = 0.0178772
1324 127284 integrals
1325 iter 1 energy = -76.0458464713 delta = 8.80455e-02
1326 127292 integrals
1327 iter 2 energy = -76.0462136911 delta = 2.06910e-03
1328 127291 integrals
1329 iter 3 energy = -76.0462213433 delta = 3.29730e-04
1330 127292 integrals
1331 iter 4 energy = -76.0462219426 delta = 5.97794e-05
1332 127291 integrals
1333 iter 5 energy = -76.0462220431 delta = 1.97271e-05
1334 127291 integrals
1335 iter 6 energy = -76.0462220679 delta = 1.21202e-05
1336 127292 integrals
1337 iter 7 energy = -76.0462220686 delta = 1.86786e-06
1338 127291 integrals
1339 iter 8 energy = -76.0462220687 delta = 4.19481e-07
1340 127292 integrals
1341 iter 9 energy = -76.0462220687 delta = 5.96647e-08
1342 127292 integrals
1343 iter 10 energy = -76.0462220687 delta = 1.97634e-08
1344
1345 HOMO is 5 A = -0.500224
1346 LUMO is 6 A = 0.149654
1347
1348 total scf energy = -76.0462220687
1349
1350 Memory used for integral intermediates: 871938 Bytes
1351 Memory used for integral storage: 15449059 Bytes
1352 Size of global distributed array: 180000 Bytes
1353 Beginning pass 1
1354 Begin loop over shells (erep, 1.+2. q.t.)
1355 working on shell pair ( 0 0), 2.2% complete
1356 working on shell pair ( 3 2), 11.1% complete
1357 working on shell pair ( 5 1), 20.0% complete
1358 working on shell pair ( 6 3), 28.9% complete
1359 working on shell pair ( 7 4), 37.8% complete
1360 working on shell pair ( 8 4), 46.7% complete
1361 working on shell pair ( 9 3), 55.6% complete
1362 working on shell pair ( 10 1), 64.4% complete
1363 working on shell pair ( 10 9), 73.3% complete
1364 working on shell pair ( 11 6), 82.2% complete
1365 working on shell pair ( 12 2), 91.1% complete
1366 working on shell pair ( 12 10), 100.0% complete
1367 End of loop over shells
1368 Begin third q.t.
1369 End of third q.t.
1370 Begin fourth q.t.
1371 End of fourth q.t.
1372 Begin third and fourth q.b.t.
1373 working on shell pair ( 0 0), 2.2% complete
1374 working on shell pair ( 3 2), 11.1% complete
1375 working on shell pair ( 5 1), 20.0% complete
1376 working on shell pair ( 6 3), 28.9% complete
1377 working on shell pair ( 7 4), 37.8% complete
1378 working on shell pair ( 8 4), 46.7% complete
1379 working on shell pair ( 9 3), 55.6% complete
1380 working on shell pair ( 10 1), 64.4% complete
1381 working on shell pair ( 10 9), 73.3% complete
1382 working on shell pair ( 11 6), 82.2% complete
1383 working on shell pair ( 12 2), 91.1% complete
1384 working on shell pair ( 12 10), 100.0% complete
1385 End of third and fourth q.b.t.
1386 Done with pass 1
1387
1388 Largest first order coefficients (unique):
1389 1 -0.04500091 5 A 5 A -> 11 A 11 A (+-+-)
1390 2 -0.03609743 4 A 4 A -> 10 A 10 A (+-+-)
1391 3 -0.03060346 5 A 4 A -> 11 A 10 A (+-+-)
1392 4 -0.02772805 3 A 3 A -> 8 A 8 A (+-+-)
1393 5 -0.02563313 5 A 4 A -> 11 A 10 A (++++)
1394 6 0.02466625 5 A 3 A -> 11 A 12 A (+-+-)
1395 7 -0.02429945 3 A 3 A -> 12 A 12 A (+-+-)
1396 8 -0.02228357 4 A 4 A -> 8 A 8 A (+-+-)
1397 9 0.02142583 4 A 3 A -> 10 A 12 A (+-+-)
1398 10 -0.02106413 5 A 3 A -> 12 A 11 A (++++)
1399
1400 RHF energy [au]: -76.046222068686
1401 MP2 correlation energy [au]: -0.236660921116
1402 MP2 energy [au]: -76.282882989802
1403
1404 D1(MP2) = 0.00926075
1405 S2 matrix 1-norm = 0.00663208
1406 S2 matrix inf-norm = 0.02382102
1407 S2 diagnostic = 0.00449835
1408
1409 Largest S2 values (unique determinants):
1410 1 0.00473661 4 A -> 6 A
1411 2 -0.00450135 3 A -> 12 A
1412 3 0.00418380 5 A -> 27 A
1413 4 0.00417602 3 A -> 7 A
1414 5 0.00417238 3 A -> 18 A
1415 6 -0.00390969 4 A -> 28 A
1416 7 -0.00374890 3 A -> 29 A
1417 8 0.00353260 2 A -> 10 A
1418 9 -0.00341372 3 A -> 21 A
1419 10 -0.00333018 4 A -> 20 A
1420
1421 D2(MP1) = 0.11096836
1422
1423 CPHF: iter = 1 rms(P) = 0.0046141744 eps = 0.0000000100
1424 CPHF: iter = 2 rms(P) = 0.0021596698 eps = 0.0000000100
1425 CPHF: iter = 3 rms(P) = 0.0003485379 eps = 0.0000000100
1426 CPHF: iter = 4 rms(P) = 0.0000360730 eps = 0.0000000100
1427 CPHF: iter = 5 rms(P) = 0.0000077437 eps = 0.0000000100
1428 CPHF: iter = 6 rms(P) = 0.0000010833 eps = 0.0000000100
1429 CPHF: iter = 7 rms(P) = 0.0000000782 eps = 0.0000000100
1430 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
1431
1432 Total MP2 gradient [au]:
1433 1 O -0.0000000000 0.0000000000 0.0014839676
1434 2 H 0.0021938988 -0.0000000000 -0.0007419838
1435 3 H -0.0021938988 0.0000000000 -0.0007419838
1436
1437 Beginning displacement 4:
1438 Molecule: setting point group to c1
1439 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
1440 Using symmetric orthogonalization.
1441 n(SO): 30
1442 Maximum orthogonalization residual = 4.5378
1443 Minimum orthogonalization residual = 0.0179777
1444
1445 Entered memgrp based MP2 routine
1446 nproc = 1
1447 Memory available per node: 32000000 Bytes
1448 Static memory used per node: 22456 Bytes
1449 Total memory used per node: 274856 Bytes
1450 Memory required for one pass: 274856 Bytes
1451 Minimum memory required: 81896 Bytes
1452 Batch size: 5
1453 npass rest nbasis nshell nfuncmax
1454 1 0 30 13 5
1455 nocc nvir nfzc nfzv
1456 5 25 0 0
1457
1458 SCF::compute: energy accuracy = 1.0000000e-08
1459
1460 integral intermediate storage = 260598 bytes
1461 integral cache = 31731962 bytes
1462 nuclear repulsion energy = 9.1562787929
1463
1464 Using symmetric orthogonalization.
1465 n(SO): 30
1466 Maximum orthogonalization residual = 4.5378
1467 Minimum orthogonalization residual = 0.0179777
1468 127291 integrals
1469 iter 1 energy = -76.0456234868 delta = 8.82821e-02
1470 127292 integrals
1471 iter 2 energy = -76.0458864517 delta = 1.99074e-03
1472 127292 integrals
1473 iter 3 energy = -76.0458927088 delta = 3.39556e-04
1474 127292 integrals
1475 iter 4 energy = -76.0458930241 delta = 4.91282e-05
1476 127292 integrals
1477 iter 5 energy = -76.0458930676 delta = 1.54230e-05
1478 127292 integrals
1479 iter 6 energy = -76.0458930774 delta = 7.22316e-06
1480 127292 integrals
1481 iter 7 energy = -76.0458930780 delta = 1.72134e-06
1482 127292 integrals
1483 iter 8 energy = -76.0458930780 delta = 2.95521e-07
1484 127292 integrals
1485 iter 9 energy = -76.0458930780 delta = 3.28095e-08
1486
1487 HOMO is 5 A = -0.500372
1488 LUMO is 6 A = 0.149056
1489
1490 total scf energy = -76.0458930780
1491
1492 Memory used for integral intermediates: 871938 Bytes
1493 Memory used for integral storage: 15449059 Bytes
1494 Size of global distributed array: 180000 Bytes
1495 Beginning pass 1
1496 Begin loop over shells (erep, 1.+2. q.t.)
1497 working on shell pair ( 0 0), 2.2% complete
1498 working on shell pair ( 3 2), 11.1% complete
1499 working on shell pair ( 5 1), 20.0% complete
1500 working on shell pair ( 6 3), 28.9% complete
1501 working on shell pair ( 7 4), 37.8% complete
1502 working on shell pair ( 8 4), 46.7% complete
1503 working on shell pair ( 9 3), 55.6% complete
1504 working on shell pair ( 10 1), 64.4% complete
1505 working on shell pair ( 10 9), 73.3% complete
1506 working on shell pair ( 11 6), 82.2% complete
1507 working on shell pair ( 12 2), 91.1% complete
1508 working on shell pair ( 12 10), 100.0% complete
1509 End of loop over shells
1510 Begin third q.t.
1511 End of third q.t.
1512 Begin fourth q.t.
1513 End of fourth q.t.
1514 Begin third and fourth q.b.t.
1515 working on shell pair ( 0 0), 2.2% complete
1516 working on shell pair ( 3 2), 11.1% complete
1517 working on shell pair ( 5 1), 20.0% complete
1518 working on shell pair ( 6 3), 28.9% complete
1519 working on shell pair ( 7 4), 37.8% complete
1520 working on shell pair ( 8 4), 46.7% complete
1521 working on shell pair ( 9 3), 55.6% complete
1522 working on shell pair ( 10 1), 64.4% complete
1523 working on shell pair ( 10 9), 73.3% complete
1524 working on shell pair ( 11 6), 82.2% complete
1525 working on shell pair ( 12 2), 91.1% complete
1526 working on shell pair ( 12 10), 100.0% complete
1527 End of third and fourth q.b.t.
1528 Done with pass 1
1529
1530 Largest first order coefficients (unique):
1531 1 -0.04501506 5 A 5 A -> 11 A 11 A (+-+-)
1532 2 -0.03589322 4 A 4 A -> 10 A 10 A (+-+-)
1533 3 -0.03051757 5 A 4 A -> 11 A 10 A (+-+-)
1534 4 -0.02796659 3 A 3 A -> 8 A 8 A (+-+-)
1535 5 -0.02553157 5 A 4 A -> 11 A 10 A (++++)
1536 6 -0.02469970 5 A 3 A -> 11 A 12 A (+-+-)
1537 7 -0.02432805 3 A 3 A -> 12 A 12 A (+-+-)
1538 8 -0.02235699 4 A 4 A -> 8 A 8 A (+-+-)
1539 9 -0.02138359 4 A 3 A -> 10 A 12 A (+-+-)
1540 10 -0.02115968 3 A 3 A -> 7 A 7 A (+-+-)
1541
1542 RHF energy [au]: -76.045893077986
1543 MP2 correlation energy [au]: -0.236958674000
1544 MP2 energy [au]: -76.282851751986
1545
1546 D1(MP2) = 0.00934621
1547 S2 matrix 1-norm = 0.00662859
1548 S2 matrix inf-norm = 0.02395803
1549 S2 diagnostic = 0.00453941
1550
1551 Largest S2 values (unique determinants):
1552 1 0.00480645 4 A -> 6 A
1553 2 0.00459947 3 A -> 12 A
1554 3 0.00423226 3 A -> 18 A
1555 4 -0.00418752 3 A -> 7 A
1556 5 0.00418634 5 A -> 27 A
1557 6 -0.00391719 4 A -> 28 A
1558 7 -0.00377282 3 A -> 29 A
1559 8 -0.00357232 2 A -> 10 A
1560 9 -0.00341506 3 A -> 21 A
1561 10 -0.00332589 4 A -> 20 A
1562
1563 D2(MP1) = 0.11134125
1564
1565 CPHF: iter = 1 rms(P) = 0.0046506073 eps = 0.0000000100
1566 CPHF: iter = 2 rms(P) = 0.0021986458 eps = 0.0000000100
1567 CPHF: iter = 3 rms(P) = 0.0003566744 eps = 0.0000000100
1568 CPHF: iter = 4 rms(P) = 0.0000377979 eps = 0.0000000100
1569 CPHF: iter = 5 rms(P) = 0.0000080975 eps = 0.0000000100
1570 CPHF: iter = 6 rms(P) = 0.0000011168 eps = 0.0000000100
1571 CPHF: iter = 7 rms(P) = 0.0000000815 eps = 0.0000000100
1572 CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100
1573
1574 Total MP2 gradient [au]:
1575 1 O 0.0000000000 -0.0000000000 0.0064740976
1576 2 H 0.0031997251 0.0000000000 -0.0032370488
1577 3 H -0.0031997251 0.0000000000 -0.0032370488
1578
1579 Beginning displacement 5:
1580 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
1581 Using symmetric orthogonalization.
1582 n(SO): 30
1583 Maximum orthogonalization residual = 4.54453
1584 Minimum orthogonalization residual = 0.0177092
1585
1586 Entered memgrp based MP2 routine
1587 nproc = 1
1588 Memory available per node: 32000000 Bytes
1589 Static memory used per node: 22456 Bytes
1590 Total memory used per node: 274856 Bytes
1591 Memory required for one pass: 274856 Bytes
1592 Minimum memory required: 81896 Bytes
1593 Batch size: 5
1594 npass rest nbasis nshell nfuncmax
1595 1 0 30 13 5
1596 nocc nvir nfzc nfzv
1597 5 25 0 0
1598
1599 SCF::compute: energy accuracy = 1.0000000e-08
1600
1601 integral intermediate storage = 260598 bytes
1602 integral cache = 31731962 bytes
1603 nuclear repulsion energy = 9.1997559131
1604
1605 Using symmetric orthogonalization.
1606 n(SO): 30
1607 Maximum orthogonalization residual = 4.54453
1608 Minimum orthogonalization residual = 0.0177092
1609 127291 integrals
1610 iter 1 energy = -76.0456829473 delta = 8.97621e-02
1611 127292 integrals
1612 iter 2 energy = -76.0462240940 delta = 2.37345e-03
1613 127290 integrals
1614 iter 3 energy = -76.0462353087 delta = 3.75697e-04
1615 127292 integrals
1616 iter 4 energy = -76.0462361693 delta = 6.47841e-05
1617 127292 integrals
1618 iter 5 energy = -76.0462362763 delta = 1.98067e-05
1619 127292 integrals
1620 iter 6 energy = -76.0462362992 delta = 1.01245e-05
1621 127292 integrals
1622 iter 7 energy = -76.0462363002 delta = 2.12405e-06
1623 127292 integrals
1624 iter 8 energy = -76.0462363002 delta = 4.64694e-07
1625 127292 integrals
1626 iter 9 energy = -76.0462363002 delta = 9.66044e-08
1627 127292 integrals
1628 iter 10 energy = -76.0462363002 delta = 2.79211e-08
1629
1630 HOMO is 5 A = -0.500520
1631 LUMO is 6 A = 0.149770
1632
1633 total scf energy = -76.0462363002
1634
1635 Memory used for integral intermediates: 871938 Bytes
1636 Memory used for integral storage: 15449059 Bytes
1637 Size of global distributed array: 180000 Bytes
1638 Beginning pass 1
1639 Begin loop over shells (erep, 1.+2. q.t.)
1640 working on shell pair ( 0 0), 2.2% complete
1641 working on shell pair ( 3 2), 11.1% complete
1642 working on shell pair ( 5 1), 20.0% complete
1643 working on shell pair ( 6 3), 28.9% complete
1644 working on shell pair ( 7 4), 37.8% complete
1645 working on shell pair ( 8 4), 46.7% complete
1646 working on shell pair ( 9 3), 55.6% complete
1647 working on shell pair ( 10 1), 64.4% complete
1648 working on shell pair ( 10 9), 73.3% complete
1649 working on shell pair ( 11 6), 82.2% complete
1650 working on shell pair ( 12 2), 91.1% complete
1651 working on shell pair ( 12 10), 100.0% complete
1652 End of loop over shells
1653 Begin third q.t.
1654 End of third q.t.
1655 Begin fourth q.t.
1656 End of fourth q.t.
1657 Begin third and fourth q.b.t.
1658 working on shell pair ( 0 0), 2.2% complete
1659 working on shell pair ( 3 2), 11.1% complete
1660 working on shell pair ( 5 1), 20.0% complete
1661 working on shell pair ( 6 3), 28.9% complete
1662 working on shell pair ( 7 4), 37.8% complete
1663 working on shell pair ( 8 4), 46.7% complete
1664 working on shell pair ( 9 3), 55.6% complete
1665 working on shell pair ( 10 1), 64.4% complete
1666 working on shell pair ( 10 9), 73.3% complete
1667 working on shell pair ( 11 6), 82.2% complete
1668 working on shell pair ( 12 2), 91.1% complete
1669 working on shell pair ( 12 10), 100.0% complete
1670 End of third and fourth q.b.t.
1671 Done with pass 1
1672
1673 Largest first order coefficients (unique):
1674 1 -0.04497634 5 A 5 A -> 11 A 11 A (+-+-)
1675 2 -0.03600043 4 A 4 A -> 10 A 10 A (+-+-)
1676 3 -0.03055327 5 A 4 A -> 11 A 10 A (+-+-)
1677 4 -0.02767174 3 A 3 A -> 8 A 8 A (+-+-)
1678 5 -0.02558655 5 A 4 A -> 11 A 10 A (++++)
1679 6 0.02468197 5 A 3 A -> 11 A 12 A (+-+-)
1680 7 -0.02432165 3 A 3 A -> 12 A 12 A (+-+-)
1681 8 -0.02229306 4 A 4 A -> 8 A 8 A (+-+-)
1682 9 0.02143052 4 A 3 A -> 10 A 12 A (+-+-)
1683 10 -0.02107784 5 A 3 A -> 12 A 11 A (++++)
1684
1685 RHF energy [au]: -76.046236300233
1686 MP2 correlation energy [au]: -0.236596175724
1687 MP2 energy [au]: -76.282832475957
1688
1689 D1(MP2) = 0.00925335
1690 S2 matrix 1-norm = 0.00660836
1691 S2 matrix inf-norm = 0.02433743
1692 S2 diagnostic = 0.00448833
1693
1694 Largest S2 values (unique determinants):
1695 1 -0.00470503 4 A -> 6 A
1696 2 -0.00448000 3 A -> 12 A
1697 3 0.00419457 3 A -> 7 A
1698 4 -0.00418047 5 A -> 27 A
1699 5 -0.00415731 3 A -> 18 A
1700 6 -0.00389976 4 A -> 28 A
1701 7 -0.00374096 3 A -> 29 A
1702 8 0.00351868 2 A -> 10 A
1703 9 -0.00340671 3 A -> 21 A
1704 10 0.00333910 4 A -> 20 A
1705
1706 D2(MP1) = 0.11088509
1707
1708 CPHF: iter = 1 rms(P) = 0.0045794551 eps = 0.0000000100
1709 CPHF: iter = 2 rms(P) = 0.0021437757 eps = 0.0000000100
1710 CPHF: iter = 3 rms(P) = 0.0003465213 eps = 0.0000000100
1711 CPHF: iter = 4 rms(P) = 0.0000359831 eps = 0.0000000100
1712 CPHF: iter = 5 rms(P) = 0.0000076736 eps = 0.0000000100
1713 CPHF: iter = 6 rms(P) = 0.0000010766 eps = 0.0000000100
1714 CPHF: iter = 7 rms(P) = 0.0000000789 eps = 0.0000000100
1715 CPHF: iter = 8 rms(P) = 0.0000000081 eps = 0.0000000100
1716
1717 Total MP2 gradient [au]:
1718 1 O 0.0093904938 -0.0000000000 -0.0001630553
1719 2 H -0.0047742325 0.0000000000 0.0038495927
1720 3 H -0.0046162614 0.0000000000 -0.0036865374
1721 The external rank is 6
1722
1723 Frequencies (cm-1; negative is imaginary):
1724 A1
1725 1 3909.84
1726 2 1667.02
1727
1728 B1
1729 3 4017.79
1730
1731 THERMODYNAMIC ANALYSIS:
1732
1733 Contributions to the nonelectronic enthalpy at 298.15 K:
1734 kJ/mol kcal/mol
1735 E0vib = 57.3888 13.7162
1736 Evib(T) = 0.0064 0.0015
1737 Erot(T) = 3.7185 0.8887
1738 Etrans(T) = 3.7185 0.8887
1739 PV(T) = 2.4790 0.5925
1740 Total nonelectronic enthalpy:
1741 H_nonel(T) = 67.3110 16.0877
1742
1743 Contributions to the entropy at 298.15 K and 1.0 atm:
1744 J/(mol*K) cal/(mol*K)
1745 S_trans(T,P) = 144.8020 34.6085
1746 S_rot(T) = 43.7683 10.4609
1747 S_vib(T) = 0.0241 0.0058
1748 S_el = 0.0000 0.0000
1749 Total entropy:
1750 S_total(T,P) = 188.5944 45.0751
1751
1752 Various data used for thermodynamic analysis:
1753
1754 Nonlinear molecule
1755 Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598
1756 Point group: c2v
1757 Order of point group: 4
1758 Rotational symmetry number: 2
1759 Rotational temperatures (K): 37.7522, 21.5877, 13.7342
1760 Electronic degeneracy: 1
1761
1762 MBPT2:
1763 Function Parameters:
1764 value_accuracy = 5.739996e-07 (1.000000e-06)
1765 gradient_accuracy = 0.000000e+00 (4.622720e-08)
1766 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1767
1768 Molecular Coordinates:
1769 IntMolecularCoor Parameters:
1770 update_bmat = no
1771 scale_bonds = 1
1772 scale_bends = 1
1773 scale_tors = 1
1774 scale_outs = 1
1775 symmetry_tolerance = 1.000000e-05
1776 simple_tolerance = 1.000000e-03
1777 coordinate_tolerance = 1.000000e-07
1778 have_fixed_values = 0
1779 max_update_steps = 100
1780 max_update_disp = 0.500000
1781 have_fixed_values = 0
1782
1783 Molecular formula: H2O
1784 molecule<Molecule>: (
1785 symmetry = c1
1786 unit = "angstrom"
1787 { n atoms geometry }={
1788 1 O [ -0.0000000000 -0.0000000000 0.3993894871]
1789 2 H [ 0.7465910399 0.0000000000 -0.1996947435]
1790 3 H [ -0.7465910399 0.0000000000 -0.1996947435]
1791 }
1792 )
1793 Atomic Masses:
1794 15.99491 1.00783 1.00783
1795
1796 Bonds:
1797 STRE s1 0.95724 1 2 O-H
1798 STRE s2 0.95724 1 3 O-H
1799 Bends:
1800 BEND b1 102.51106 2 1 3 H-O-H
1801
1802 SymmMolecularCoor Parameters:
1803 change_coordinates = no
1804 transform_hessian = yes
1805 max_kappa2 = 10.000000
1806
1807 GaussianBasisSet:
1808 nbasis = 30
1809 nshell = 13
1810 nprim = 24
1811 name = "6-311G**"
1812 Reference Wavefunction:
1813 Function Parameters:
1814 value_accuracy = 5.739996e-09 (1.000000e-08)
1815 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1816 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1817
1818 Molecule:
1819 Molecular formula: H2O
1820 molecule<Molecule>: (
1821 symmetry = c1
1822 unit = "angstrom"
1823 { n atoms geometry }={
1824 1 O [ -0.0000000000 -0.0000000000 0.3993894871]
1825 2 H [ 0.7465910399 0.0000000000 -0.1996947435]
1826 3 H [ -0.7465910399 0.0000000000 -0.1996947435]
1827 }
1828 )
1829 Atomic Masses:
1830 15.99491 1.00783 1.00783
1831
1832 GaussianBasisSet:
1833 nbasis = 30
1834 nshell = 13
1835 nprim = 24
1836 name = "6-311G**"
1837 SCF Parameters:
1838 maxiter = 40
1839 density_reset_frequency = 10
1840 level_shift = 0.000000
1841
1842 CLSCF Parameters:
1843 charge = 0
1844 ndocc = 5
1845 docc = [ 5 ]
1846
1847
1848 The following keywords in "h2ofrq_mp2006311gssc2voptfrq.in" were ignored:
1849 mpqc:mole:reference:guess_wavefunction:multiplicity
1850 mpqc:mole:reference:multiplicity
1851
1852 CPU Wall
1853mpqc: 13.79 14.87
1854 calc: 6.23 6.75
1855 mp2-mem: 6.19 6.71
1856 Laj: 0.38 0.47
1857 make_gmat for Laj: 0.35 0.43
1858 gmat: 0.35 0.43
1859 Pab and Wab: 0.00 0.00
1860 Pkj and Wkj: 0.11 0.13
1861 make_gmat for Wkj: 0.05 0.07
1862 gmat: 0.05 0.07
1863 cphf: 0.59 0.62
1864 gmat: 0.54 0.57
1865 hcore contrib.: 0.10 0.10
1866 mp2 passes: 2.28 2.35
1867 1. q.b.t.: 0.04 0.03
1868 2. q.b.t.: 0.01 0.02
1869 3. q.t.: 0.03 0.03
1870 3.qbt+4.qbt+non-sep contrib.: 1.17 1.22
1871 4. q.t.: 0.02 0.02
1872 Pab and Wab: 0.09 0.08
1873 Pkj and Wkj: 0.01 0.02
1874 Waj and Laj: 0.01 0.02
1875 compute ecorr: 0.00 0.01
1876 divide (ia|jb)'s: 0.02 0.00
1877 erep+1.qt+2.qt: 0.88 0.90
1878 overlap contrib.: 0.02 0.03
1879 sep 2PDM contrib.: 0.77 0.98
1880 vector: 1.31 1.39
1881 density: 0.02 0.02
1882 evals: 0.06 0.08
1883 extrap: 0.06 0.08
1884 fock: 0.95 1.02
1885 accum: 0.00 0.00
1886 ao_gmat: 0.89 0.98
1887 start thread: 0.89 0.86
1888 stop thread: 0.00 0.10
1889 init pmax: 0.01 0.00
1890 local data: 0.00 0.01
1891 setup: 0.00 0.00
1892 sum: 0.00 0.00
1893 symm: 0.03 0.02
1894 vector: 0.03 0.02
1895 density: 0.00 0.00
1896 evals: 0.00 0.00
1897 extrap: 0.01 0.00
1898 fock: 0.01 0.01
1899 accum: 0.00 0.00
1900 ao_gmat: 0.01 0.01
1901 start thread: 0.01 0.00
1902 stop thread: 0.00 0.00
1903 init pmax: 0.00 0.00
1904 local data: 0.00 0.00
1905 setup: 0.00 0.00
1906 sum: 0.00 0.00
1907 symm: 0.00 0.00
1908 hessian: 7.41 7.97
1909 mp2-mem: 7.38 7.93
1910 Laj: 0.48 0.57
1911 make_gmat for Laj: 0.42 0.52
1912 gmat: 0.42 0.52
1913 Pab and Wab: 0.00 0.00
1914 Pkj and Wkj: 0.18 0.16
1915 make_gmat for Wkj: 0.11 0.09
1916 gmat: 0.11 0.09
1917 cphf: 0.68 0.74
1918 gmat: 0.62 0.68
1919 hcore contrib.: 0.12 0.12
1920 mp2 passes: 2.77 2.82
1921 1. q.b.t.: 0.04 0.03
1922 2. q.b.t.: 0.02 0.03
1923 3. q.t.: 0.03 0.03
1924 3.qbt+4.qbt+non-sep contrib.: 1.40 1.46
1925 4. q.t.: 0.03 0.03
1926 Pab and Wab: 0.09 0.09
1927 Pkj and Wkj: 0.03 0.02
1928 Waj and Laj: 0.02 0.02
1929 compute ecorr: 0.00 0.01
1930 divide (ia|jb)'s: 0.01 0.00
1931 erep+1.qt+2.qt: 1.09 1.07
1932 overlap contrib.: 0.02 0.03
1933 sep 2PDM contrib.: 0.92 1.18
1934 vector: 1.41 1.54
1935 density: 0.02 0.02
1936 evals: 0.08 0.09
1937 extrap: 0.05 0.08
1938 fock: 1.04 1.14
1939 accum: 0.00 0.00
1940 ao_gmat: 0.97 1.10
1941 start thread: 0.97 0.97
1942 stop thread: 0.00 0.12
1943 init pmax: 0.00 0.00
1944 local data: 0.02 0.01
1945 setup: 0.02 0.00
1946 sum: 0.00 0.00
1947 symm: 0.02 0.02
1948 input: 0.14 0.14
1949
1950 End Time: Sat Apr 6 13:35:17 2002
1951
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