source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc1optfrq.out

Candidate_v1.6.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 67.5 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:35:18 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33 Using symmetric orthogonalization.
34 n(SO): 7
35 Maximum orthogonalization residual = 1.9104
36 Minimum orthogonalization residual = 0.344888
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2ofrq_mp200sto3gc1optfrq
43 restart_file = h2ofrq_mp200sto3gc1optfrq.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: 1736 Bytes
58 Total memory used per node: 25096 Bytes
59 Memory required for one pass: 25096 Bytes
60 Minimum memory required: 9864 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 7 4 4
64 nocc nvir nfzc nfzv
65 5 2 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 31876 bytes
70 integral cache = 31967676 bytes
71 Using symmetric orthogonalization.
72 n(SO): 7
73 Maximum orthogonalization residual = 1.9104
74 Minimum orthogonalization residual = 0.344888
75 Using guess wavefunction as starting vector
76
77 SCF::compute: energy accuracy = 1.0000000e-06
78
79 integral intermediate storage = 31876 bytes
80 integral cache = 31967676 bytes
81 Starting from core Hamiltonian guess
82
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 nuclear repulsion energy = 9.1571164588
106
107 733 integrals
108 iter 1 energy = -74.9607024827 delta = 7.72168e-01
109 733 integrals
110 iter 2 energy = -74.9607024827 delta = 6.14966e-10
111
112 HOMO is 5 A = -0.386942
113 LUMO is 6 A = 0.592900
114
115 total scf energy = -74.9607024827
116
117 Memory used for integral intermediates: 114844 Bytes
118 Memory used for integral storage: 15931766 Bytes
119 Size of global distributed array: 9800 Bytes
120 Beginning pass 1
121 Begin loop over shells (erep, 1.+2. q.t.)
122 working on shell pair ( 0 0), 20.0% complete
123 working on shell pair ( 1 1), 40.0% complete
124 working on shell pair ( 2 1), 60.0% complete
125 working on shell pair ( 3 0), 80.0% complete
126 working on shell pair ( 3 2), 100.0% complete
127 End of loop over shells
128 Begin third q.t.
129 End of third q.t.
130 Begin fourth q.t.
131 End of fourth q.t.
132 Begin third and fourth q.b.t.
133 working on shell pair ( 0 0), 20.0% complete
134 working on shell pair ( 1 1), 40.0% complete
135 working on shell pair ( 2 1), 60.0% complete
136 working on shell pair ( 3 0), 80.0% complete
137 working on shell pair ( 3 2), 100.0% complete
138 End of third and fourth q.b.t.
139 Done with pass 1
140
141 Largest first order coefficients (unique):
142 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-)
143 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-)
144 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-)
145 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-)
146 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-)
147 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-)
148 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-)
149 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-)
150 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-)
151 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-)
152
153 RHF energy [au]: -74.960702482710
154 MP2 correlation energy [au]: -0.035043444833
155 MP2 energy [au]: -74.995745927543
156
157 D1(MP2) = 0.00619445
158 S2 matrix 1-norm = 0.00705024
159 S2 matrix inf-norm = 0.00612560
160 S2 diagnostic = 0.00213415
161
162 Largest S2 values (unique determinants):
163 1 0.00612560 4 A -> 6 A
164 2 0.00267857 3 A -> 7 A
165 3 0.00092097 2 A -> 6 A
166 4 0.00000367 1 A -> 6 A
167 5 -0.00000000 4 A -> 7 A
168 6 -0.00000000 2 A -> 7 A
169 7 0.00000000 3 A -> 6 A
170 8 0.00000000 1 A -> 7 A
171 9 0.00000000 5 A -> 6 A
172 10 0.00000000 5 A -> 7 A
173
174 D2(MP1) = 0.07895280
175
176 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100
177 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100
178 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100
179 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
180
181 Total MP2 gradient [au]:
182 1 O 0.0000000000 0.0000000000 -0.1043510724
183 2 H -0.0273216636 0.0000000000 0.0521755362
184 3 H 0.0273216636 0.0000000000 0.0521755362
185
186 Max Gradient : 0.1043510724 0.0001000000 no
187 Max Displacement : 0.1488884722 0.0001000000 no
188 Gradient*Displace: 0.0238906106 0.0001000000 no
189
190 taking step of size 0.273518
191
192 MBPT2: changing atomic coordinates:
193 Molecular formula: H2O
194 molecule<Molecule>: (
195 symmetry = c1
196 unit = "angstrom"
197 { n atoms geometry }={
198 1 O [ -0.0000000000 -0.0000000000 0.4481613361]
199 2 H [ 0.7896469990 0.0000000000 -0.2240806681]
200 3 H [ -0.7896469990 0.0000000000 -0.2240806681]
201 }
202 )
203 Atomic Masses:
204 15.99491 1.00783 1.00783
205 Using symmetric orthogonalization.
206 n(SO): 7
207 Maximum orthogonalization residual = 1.85038
208 Minimum orthogonalization residual = 0.3942
209
210 Entered memgrp based MP2 routine
211 nproc = 1
212 Memory available per node: 32000000 Bytes
213 Static memory used per node: 1736 Bytes
214 Total memory used per node: 25096 Bytes
215 Memory required for one pass: 25096 Bytes
216 Minimum memory required: 9864 Bytes
217 Batch size: 5
218 npass rest nbasis nshell nfuncmax
219 1 0 7 4 4
220 nocc nvir nfzc nfzv
221 5 2 0 0
222
223 SCF::compute: energy accuracy = 1.0000000e-08
224
225 integral intermediate storage = 31876 bytes
226 integral cache = 31967676 bytes
227 nuclear repulsion energy = 8.4994987009
228
229 Using symmetric orthogonalization.
230 n(SO): 7
231 Maximum orthogonalization residual = 1.85038
232 Minimum orthogonalization residual = 0.3942
233 733 integrals
234 iter 1 energy = -74.9508187755 delta = 7.64023e-01
235 733 integrals
236 iter 2 energy = -74.9599802803 delta = 4.28595e-02
237 733 integrals
238 iter 3 energy = -74.9611578756 delta = 1.56935e-02
239 733 integrals
240 iter 4 energy = -74.9613241417 delta = 7.41494e-03
241 733 integrals
242 iter 5 energy = -74.9613298663 delta = 1.10539e-03
243 733 integrals
244 iter 6 energy = -74.9613301112 delta = 2.72229e-04
245 733 integrals
246 iter 7 energy = -74.9613301112 delta = 1.51422e-06
247
248 HOMO is 5 A = -0.391482
249 LUMO is 6 A = 0.539403
250
251 total scf energy = -74.9613301112
252
253 Memory used for integral intermediates: 114844 Bytes
254 Memory used for integral storage: 15931766 Bytes
255 Size of global distributed array: 9800 Bytes
256 Beginning pass 1
257 Begin loop over shells (erep, 1.+2. q.t.)
258 working on shell pair ( 0 0), 20.0% complete
259 working on shell pair ( 1 1), 40.0% complete
260 working on shell pair ( 2 1), 60.0% complete
261 working on shell pair ( 3 0), 80.0% complete
262 working on shell pair ( 3 2), 100.0% complete
263 End of loop over shells
264 Begin third q.t.
265 End of third q.t.
266 Begin fourth q.t.
267 End of fourth q.t.
268 Begin third and fourth q.b.t.
269 working on shell pair ( 0 0), 20.0% complete
270 working on shell pair ( 1 1), 40.0% complete
271 working on shell pair ( 2 1), 60.0% complete
272 working on shell pair ( 3 0), 80.0% complete
273 working on shell pair ( 3 2), 100.0% complete
274 End of third and fourth q.b.t.
275 Done with pass 1
276
277 Largest first order coefficients (unique):
278 1 -0.06536758 3 A 3 A -> 7 A 7 A (+-+-)
279 2 -0.04381986 4 A 4 A -> 6 A 6 A (+-+-)
280 3 0.04247479 4 A 3 A -> 6 A 7 A (+-+-)
281 4 -0.03283815 4 A 4 A -> 7 A 7 A (+-+-)
282 5 -0.03148362 3 A 3 A -> 6 A 6 A (+-+-)
283 6 -0.02786036 2 A 2 A -> 6 A 6 A (+-+-)
284 7 -0.02406719 3 A 2 A -> 7 A 6 A (+-+-)
285 8 0.02235936 4 A 3 A -> 7 A 6 A (+-+-)
286 9 0.02150448 4 A 2 A -> 6 A 6 A (+-+-)
287 10 -0.02011542 4 A 3 A -> 7 A 6 A (++++)
288
289 RHF energy [au]: -74.961330111246
290 MP2 correlation energy [au]: -0.043544241417
291 MP2 energy [au]: -75.004874352663
292
293 D1(MP2) = 0.00745342
294 S2 matrix 1-norm = 0.00784567
295 S2 matrix inf-norm = 0.00744272
296 S2 diagnostic = 0.00258124
297
298 Largest S2 values (unique determinants):
299 1 -0.00744272 4 A -> 6 A
300 2 0.00332784 3 A -> 7 A
301 3 -0.00039919 2 A -> 6 A
302 4 -0.00000376 1 A -> 6 A
303 5 -0.00000000 4 A -> 7 A
304 6 -0.00000000 3 A -> 6 A
305 7 0.00000000 2 A -> 7 A
306 8 -0.00000000 5 A -> 7 A
307 9 -0.00000000 5 A -> 6 A
308 10 -0.00000000 1 A -> 7 A
309
310 D2(MP1) = 0.09410996
311
312 CPHF: iter = 1 rms(P) = 0.0037342977 eps = 0.0000000100
313 CPHF: iter = 2 rms(P) = 0.0004164707 eps = 0.0000000100
314 CPHF: iter = 3 rms(P) = 0.0000000711 eps = 0.0000000100
315 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
316
317 Total MP2 gradient [au]:
318 1 O 0.0000000000 0.0000000000 0.0198561222
319 2 H 0.0216675571 0.0000000000 -0.0099280611
320 3 H -0.0216675571 -0.0000000000 -0.0099280611
321
322 Max Gradient : 0.0216675571 0.0001000000 no
323 Max Displacement : 0.0663291257 0.0001000000 no
324 Gradient*Displace: 0.0026380642 0.0001000000 no
325
326 taking step of size 0.080566
327
328 MBPT2: changing atomic coordinates:
329 Molecular formula: H2O
330 molecule<Molecule>: (
331 symmetry = c1
332 unit = "angstrom"
333 { n atoms geometry }={
334 1 O [ -0.0000000000 -0.0000000000 0.4523599771]
335 2 H [ 0.7545471347 0.0000000000 -0.2261799886]
336 3 H [ -0.7545471347 0.0000000000 -0.2261799886]
337 }
338 )
339 Atomic Masses:
340 15.99491 1.00783 1.00783
341 Using symmetric orthogonalization.
342 n(SO): 7
343 Maximum orthogonalization residual = 1.88917
344 Minimum orthogonalization residual = 0.380095
345
346 Entered memgrp based MP2 routine
347 nproc = 1
348 Memory available per node: 32000000 Bytes
349 Static memory used per node: 1736 Bytes
350 Total memory used per node: 25096 Bytes
351 Memory required for one pass: 25096 Bytes
352 Minimum memory required: 9864 Bytes
353 Batch size: 5
354 npass rest nbasis nshell nfuncmax
355 1 0 7 4 4
356 nocc nvir nfzc nfzv
357 5 2 0 0
358
359 SCF::compute: energy accuracy = 1.0000000e-08
360
361 integral intermediate storage = 31876 bytes
362 integral cache = 31967676 bytes
363 nuclear repulsion energy = 8.6942610115
364
365 Using symmetric orthogonalization.
366 n(SO): 7
367 Maximum orthogonalization residual = 1.88917
368 Minimum orthogonalization residual = 0.380095
369 733 integrals
370 iter 1 energy = -74.9637391968 delta = 7.80779e-01
371 733 integrals
372 iter 2 energy = -74.9640405302 delta = 6.14673e-03
373 733 integrals
374 iter 3 energy = -74.9640585642 delta = 1.25046e-03
375 733 integrals
376 iter 4 energy = -74.9640601070 delta = 4.58261e-04
377 733 integrals
378 iter 5 energy = -74.9640602204 delta = 1.54118e-04
379 733 integrals
380 iter 6 energy = -74.9640602311 delta = 6.51272e-05
381 733 integrals
382 iter 7 energy = -74.9640602311 delta = 6.88700e-09
383
384 HOMO is 5 A = -0.393978
385 LUMO is 6 A = 0.563648
386
387 total scf energy = -74.9640602311
388
389 Memory used for integral intermediates: 114844 Bytes
390 Memory used for integral storage: 15931766 Bytes
391 Size of global distributed array: 9800 Bytes
392 Beginning pass 1
393 Begin loop over shells (erep, 1.+2. q.t.)
394 working on shell pair ( 0 0), 20.0% complete
395 working on shell pair ( 1 1), 40.0% complete
396 working on shell pair ( 2 1), 60.0% complete
397 working on shell pair ( 3 0), 80.0% complete
398 working on shell pair ( 3 2), 100.0% complete
399 End of loop over shells
400 Begin third q.t.
401 End of third q.t.
402 Begin fourth q.t.
403 End of fourth q.t.
404 Begin third and fourth q.b.t.
405 working on shell pair ( 0 0), 20.0% complete
406 working on shell pair ( 1 1), 40.0% complete
407 working on shell pair ( 2 1), 60.0% complete
408 working on shell pair ( 3 0), 80.0% complete
409 working on shell pair ( 3 2), 100.0% complete
410 End of third and fourth q.b.t.
411 Done with pass 1
412
413 Largest first order coefficients (unique):
414 1 -0.06422900 3 A 3 A -> 7 A 7 A (+-+-)
415 2 -0.04146946 4 A 4 A -> 6 A 6 A (+-+-)
416 3 -0.04079456 4 A 3 A -> 6 A 7 A (+-+-)
417 4 -0.03244808 4 A 4 A -> 7 A 7 A (+-+-)
418 5 -0.02939765 3 A 3 A -> 6 A 6 A (+-+-)
419 6 -0.02775642 2 A 2 A -> 6 A 6 A (+-+-)
420 7 0.02386669 3 A 2 A -> 7 A 6 A (+-+-)
421 8 -0.02087254 4 A 3 A -> 7 A 6 A (+-+-)
422 9 0.02067151 4 A 2 A -> 6 A 6 A (+-+-)
423 10 0.01992201 4 A 3 A -> 7 A 6 A (++++)
424
425 RHF energy [au]: -74.964060231058
426 MP2 correlation energy [au]: -0.042013329982
427 MP2 energy [au]: -75.006073561040
428
429 D1(MP2) = 0.00682638
430 S2 matrix 1-norm = 0.00721903
431 S2 matrix inf-norm = 0.00681468
432 S2 diagnostic = 0.00241892
433
434 Largest S2 values (unique determinants):
435 1 -0.00681468 4 A -> 6 A
436 2 -0.00345145 3 A -> 7 A
437 3 -0.00039943 2 A -> 6 A
438 4 -0.00000492 1 A -> 6 A
439 5 -0.00000000 4 A -> 7 A
440 6 -0.00000000 2 A -> 7 A
441 7 0.00000000 3 A -> 6 A
442 8 -0.00000000 5 A -> 6 A
443 9 0.00000000 5 A -> 7 A
444 10 -0.00000000 1 A -> 7 A
445
446 D2(MP1) = 0.09184844
447
448 CPHF: iter = 1 rms(P) = 0.0033350279 eps = 0.0000000100
449 CPHF: iter = 2 rms(P) = 0.0003843243 eps = 0.0000000100
450 CPHF: iter = 3 rms(P) = 0.0000000415 eps = 0.0000000100
451 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
452
453 Total MP2 gradient [au]:
454 1 O -0.0000000000 -0.0000000000 0.0051437290
455 2 H -0.0017318901 0.0000000000 -0.0025718645
456 3 H 0.0017318901 -0.0000000000 -0.0025718645
457
458 Max Gradient : 0.0051437290 0.0001000000 no
459 Max Displacement : 0.0120367589 0.0001000000 no
460 Gradient*Displace: 0.0001341252 0.0001000000 no
461
462 taking step of size 0.022750
463
464 MBPT2: changing atomic coordinates:
465 Molecular formula: H2O
466 molecule<Molecule>: (
467 symmetry = c1
468 unit = "angstrom"
469 { n atoms geometry }={
470 1 O [ -0.0000000000 -0.0000000000 0.4460204515]
471 2 H [ 0.7609167137 -0.0000000000 -0.2230102257]
472 3 H [ -0.7609167137 -0.0000000000 -0.2230102257]
473 }
474 )
475 Atomic Masses:
476 15.99491 1.00783 1.00783
477 Using symmetric orthogonalization.
478 n(SO): 7
479 Maximum orthogonalization residual = 1.88624
480 Minimum orthogonalization residual = 0.378909
481
482 Entered memgrp based MP2 routine
483 nproc = 1
484 Memory available per node: 32000000 Bytes
485 Static memory used per node: 1736 Bytes
486 Total memory used per node: 25096 Bytes
487 Memory required for one pass: 25096 Bytes
488 Minimum memory required: 9864 Bytes
489 Batch size: 5
490 npass rest nbasis nshell nfuncmax
491 1 0 7 4 4
492 nocc nvir nfzc nfzv
493 5 2 0 0
494
495 SCF::compute: energy accuracy = 1.0000000e-08
496
497 integral intermediate storage = 31876 bytes
498 integral cache = 31967676 bytes
499 nuclear repulsion energy = 8.7041635390
500
501 Using symmetric orthogonalization.
502 n(SO): 7
503 Maximum orthogonalization residual = 1.88624
504 Minimum orthogonalization residual = 0.378909
505 733 integrals
506 iter 1 energy = -74.9644790370 delta = 7.79397e-01
507 733 integrals
508 iter 2 energy = -74.9645130048 delta = 2.48642e-03
509 733 integrals
510 iter 3 energy = -74.9645209615 delta = 1.56206e-03
511 733 integrals
512 iter 4 energy = -74.9645211818 delta = 2.67611e-04
513 733 integrals
514 iter 5 energy = -74.9645211846 delta = 2.41857e-05
515 731 integrals
516 iter 6 energy = -74.9645211847 delta = 3.27924e-06
517 733 integrals
518 iter 7 energy = -74.9645211847 delta = 2.81283e-09
519
520 HOMO is 5 A = -0.393301
521 LUMO is 6 A = 0.563442
522
523 total scf energy = -74.9645211847
524
525 Memory used for integral intermediates: 114844 Bytes
526 Memory used for integral storage: 15931766 Bytes
527 Size of global distributed array: 9800 Bytes
528 Beginning pass 1
529 Begin loop over shells (erep, 1.+2. q.t.)
530 working on shell pair ( 0 0), 20.0% complete
531 working on shell pair ( 1 1), 40.0% complete
532 working on shell pair ( 2 1), 60.0% complete
533 working on shell pair ( 3 0), 80.0% complete
534 working on shell pair ( 3 2), 100.0% complete
535 End of loop over shells
536 Begin third q.t.
537 End of third q.t.
538 Begin fourth q.t.
539 End of fourth q.t.
540 Begin third and fourth q.b.t.
541 working on shell pair ( 0 0), 20.0% complete
542 working on shell pair ( 1 1), 40.0% complete
543 working on shell pair ( 2 1), 60.0% complete
544 working on shell pair ( 3 0), 80.0% complete
545 working on shell pair ( 3 2), 100.0% complete
546 End of third and fourth q.b.t.
547 Done with pass 1
548
549 Largest first order coefficients (unique):
550 1 -0.06361788 3 A 3 A -> 7 A 7 A (+-+-)
551 2 -0.04097219 4 A 4 A -> 6 A 6 A (+-+-)
552 3 -0.04027476 4 A 3 A -> 6 A 7 A (+-+-)
553 4 -0.03218469 4 A 4 A -> 7 A 7 A (+-+-)
554 5 -0.02971002 3 A 3 A -> 6 A 6 A (+-+-)
555 6 -0.02772181 2 A 2 A -> 6 A 6 A (+-+-)
556 7 0.02390237 3 A 2 A -> 7 A 6 A (+-+-)
557 8 -0.02089459 4 A 3 A -> 7 A 6 A (+-+-)
558 9 0.02085036 4 A 2 A -> 6 A 6 A (+-+-)
559 10 0.01938017 4 A 3 A -> 7 A 6 A (++++)
560
561 RHF energy [au]: -74.964521184694
562 MP2 correlation energy [au]: -0.041614799011
563 MP2 energy [au]: -75.006135983705
564
565 D1(MP2) = 0.00684648
566 S2 matrix 1-norm = 0.00713651
567 S2 matrix inf-norm = 0.00684027
568 S2 diagnostic = 0.00240986
569
570 Largest S2 values (unique determinants):
571 1 -0.00684027 4 A -> 6 A
572 2 -0.00334662 3 A -> 7 A
573 3 -0.00029155 2 A -> 6 A
574 4 -0.00000469 1 A -> 6 A
575 5 -0.00000000 4 A -> 7 A
576 6 0.00000000 3 A -> 6 A
577 7 0.00000000 2 A -> 7 A
578 8 -0.00000000 5 A -> 6 A
579 9 0.00000000 5 A -> 7 A
580 10 -0.00000000 1 A -> 7 A
581
582 D2(MP1) = 0.09111578
583
584 CPHF: iter = 1 rms(P) = 0.0033314085 eps = 0.0000000100
585 CPHF: iter = 2 rms(P) = 0.0003659506 eps = 0.0000000100
586 CPHF: iter = 3 rms(P) = 0.0000000267 eps = 0.0000000100
587 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
588
589 Total MP2 gradient [au]:
590 1 O -0.0000000000 0.0000000000 -0.0005227565
591 2 H -0.0000161327 -0.0000000000 0.0002613783
592 3 H 0.0000161327 -0.0000000000 0.0002613783
593
594 Max Gradient : 0.0005227565 0.0001000000 no
595 Max Displacement : 0.0008612775 0.0001000000 no
596 Gradient*Displace: 0.0000006595 0.0001000000 yes
597
598 taking step of size 0.001516
599
600 MBPT2: changing atomic coordinates:
601 Molecular formula: H2O
602 molecule<Molecule>: (
603 symmetry = c1
604 unit = "angstrom"
605 { n atoms geometry }={
606 1 O [ -0.0000000000 -0.0000000000 0.4464762200]
607 2 H [ 0.7606568325 -0.0000000000 -0.2232381100]
608 3 H [ -0.7606568325 -0.0000000000 -0.2232381100]
609 }
610 )
611 Atomic Masses:
612 15.99491 1.00783 1.00783
613 Using symmetric orthogonalization.
614 n(SO): 7
615 Maximum orthogonalization residual = 1.88621
616 Minimum orthogonalization residual = 0.379085
617
618 Entered memgrp based MP2 routine
619 nproc = 1
620 Memory available per node: 32000000 Bytes
621 Static memory used per node: 1736 Bytes
622 Total memory used per node: 25096 Bytes
623 Memory required for one pass: 25096 Bytes
624 Minimum memory required: 9864 Bytes
625 Batch size: 5
626 npass rest nbasis nshell nfuncmax
627 1 0 7 4 4
628 nocc nvir nfzc nfzv
629 5 2 0 0
630
631 SCF::compute: energy accuracy = 1.0000000e-08
632
633 integral intermediate storage = 31876 bytes
634 integral cache = 31967676 bytes
635 nuclear repulsion energy = 8.7021675375
636
637 Using symmetric orthogonalization.
638 n(SO): 7
639 Maximum orthogonalization residual = 1.88621
640 Minimum orthogonalization residual = 0.379085
641 733 integrals
642 iter 1 energy = -74.9644822329 delta = 7.78480e-01
643 733 integrals
644 iter 2 energy = -74.9644824367 delta = 2.03721e-04
645 733 integrals
646 iter 3 energy = -74.9644824746 delta = 9.55177e-05
647 733 integrals
648 iter 4 energy = -74.9644824781 delta = 3.46343e-05
649 733 integrals
650 iter 5 energy = -74.9644824782 delta = 3.92881e-06
651 733 integrals
652 iter 6 energy = -74.9644824782 delta = 6.15922e-07
653
654 HOMO is 5 A = -0.393337
655 LUMO is 6 A = 0.563311
656
657 total scf energy = -74.9644824782
658
659 Memory used for integral intermediates: 114844 Bytes
660 Memory used for integral storage: 15931766 Bytes
661 Size of global distributed array: 9800 Bytes
662 Beginning pass 1
663 Begin loop over shells (erep, 1.+2. q.t.)
664 working on shell pair ( 0 0), 20.0% complete
665 working on shell pair ( 1 1), 40.0% complete
666 working on shell pair ( 2 1), 60.0% complete
667 working on shell pair ( 3 0), 80.0% complete
668 working on shell pair ( 3 2), 100.0% complete
669 End of loop over shells
670 Begin third q.t.
671 End of third q.t.
672 Begin fourth q.t.
673 End of fourth q.t.
674 Begin third and fourth q.b.t.
675 working on shell pair ( 0 0), 20.0% complete
676 working on shell pair ( 1 1), 40.0% complete
677 working on shell pair ( 2 1), 60.0% complete
678 working on shell pair ( 3 0), 80.0% complete
679 working on shell pair ( 3 2), 100.0% complete
680 End of third and fourth q.b.t.
681 Done with pass 1
682
683 Largest first order coefficients (unique):
684 1 -0.06367087 3 A 3 A -> 7 A 7 A (+-+-)
685 2 -0.04102349 4 A 4 A -> 6 A 6 A (+-+-)
686 3 -0.04032414 4 A 3 A -> 6 A 7 A (+-+-)
687 4 -0.03220711 4 A 4 A -> 7 A 7 A (+-+-)
688 5 -0.02969912 3 A 3 A -> 6 A 6 A (+-+-)
689 6 -0.02772497 2 A 2 A -> 6 A 6 A (+-+-)
690 7 0.02390095 3 A 2 A -> 7 A 6 A (+-+-)
691 8 -0.02090227 4 A 3 A -> 7 A 6 A (+-+-)
692 9 0.02084208 4 A 2 A -> 6 A 6 A (+-+-)
693 10 0.01942186 4 A 3 A -> 7 A 6 A (++++)
694
695 RHF energy [au]: -74.964482478211
696 MP2 correlation energy [au]: -0.041653832420
697 MP2 energy [au]: -75.006136310631
698
699 D1(MP2) = 0.00684862
700 S2 matrix 1-norm = 0.00714639
701 S2 matrix inf-norm = 0.00684206
702 S2 diagnostic = 0.00241141
703
704 Largest S2 values (unique determinants):
705 1 -0.00684206 4 A -> 6 A
706 2 -0.00335344 3 A -> 7 A
707 3 -0.00029963 2 A -> 6 A
708 4 -0.00000470 1 A -> 6 A
709 5 0.00000000 3 A -> 6 A
710 6 -0.00000000 2 A -> 7 A
711 7 -0.00000000 4 A -> 7 A
712 8 -0.00000000 1 A -> 7 A
713 9 0.00000000 5 A -> 7 A
714 10 -0.00000000 5 A -> 6 A
715
716 D2(MP1) = 0.09118486
717
718 CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100
719 CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100
720 CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100
721 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
722
723 Total MP2 gradient [au]:
724 1 O -0.0000000000 0.0000000000 0.0000140350
725 2 H 0.0000126351 0.0000000000 -0.0000070175
726 3 H -0.0000126351 -0.0000000000 -0.0000070175
727
728 Max Gradient : 0.0000140350 0.0001000000 yes
729 Max Displacement : 0.0000301392 0.0001000000 yes
730 Gradient*Displace: 0.0000000009 0.0001000000 yes
731
732 All convergence criteria have been met.
733 The optimization has converged.
734
735 Value of the MolecularEnergy: -75.0061363106
736
737 The external rank is 6
738 Computing molecular hessian from 7 displacements:
739 Starting at displacement: 0
740 Hessian options:
741 displacement: 0.01 bohr
742 gradient_accuracy: 1e-05 au
743 eliminate_cubic_terms: yes
744 only_totally_symmetric: no
745
746 Beginning displacement 0:
747 Molecule: setting point group to c1
748 Displacement is A in c1. Using point group c1 for displaced molecule.
749 Using symmetric orthogonalization.
750 n(SO): 7
751 Maximum orthogonalization residual = 1.88621
752 Minimum orthogonalization residual = 0.379085
753
754 Entered memgrp based MP2 routine
755 nproc = 1
756 Memory available per node: 32000000 Bytes
757 Static memory used per node: 1736 Bytes
758 Total memory used per node: 25096 Bytes
759 Memory required for one pass: 25096 Bytes
760 Minimum memory required: 9864 Bytes
761 Batch size: 5
762 npass rest nbasis nshell nfuncmax
763 1 0 7 4 4
764 nocc nvir nfzc nfzv
765 5 2 0 0
766
767 SCF::compute: energy accuracy = 1.0000000e-08
768
769 integral intermediate storage = 31876 bytes
770 integral cache = 31967676 bytes
771 nuclear repulsion energy = 8.7021675375
772
773 Using symmetric orthogonalization.
774 n(SO): 7
775 Maximum orthogonalization residual = 1.88621
776 Minimum orthogonalization residual = 0.379085
777 733 integrals
778 iter 1 energy = -74.9644824782 delta = 7.78557e-01
779 733 integrals
780 iter 2 energy = -74.9644824782 delta = 1.36798e-15
781
782 HOMO is 5 A = -0.393337
783 LUMO is 6 A = 0.563311
784
785 total scf energy = -74.9644824782
786
787 Memory used for integral intermediates: 114844 Bytes
788 Memory used for integral storage: 15931766 Bytes
789 Size of global distributed array: 9800 Bytes
790 Beginning pass 1
791 Begin loop over shells (erep, 1.+2. q.t.)
792 working on shell pair ( 0 0), 20.0% complete
793 working on shell pair ( 1 1), 40.0% complete
794 working on shell pair ( 2 1), 60.0% complete
795 working on shell pair ( 3 0), 80.0% complete
796 working on shell pair ( 3 2), 100.0% complete
797 End of loop over shells
798 Begin third q.t.
799 End of third q.t.
800 Begin fourth q.t.
801 End of fourth q.t.
802 Begin third and fourth q.b.t.
803 working on shell pair ( 0 0), 20.0% complete
804 working on shell pair ( 1 1), 40.0% complete
805 working on shell pair ( 2 1), 60.0% complete
806 working on shell pair ( 3 0), 80.0% complete
807 working on shell pair ( 3 2), 100.0% complete
808 End of third and fourth q.b.t.
809 Done with pass 1
810
811 Largest first order coefficients (unique):
812 1 -0.06367087 3 A 3 A -> 7 A 7 A (+-+-)
813 2 -0.04102349 4 A 4 A -> 6 A 6 A (+-+-)
814 3 -0.04032414 4 A 3 A -> 6 A 7 A (+-+-)
815 4 -0.03220711 4 A 4 A -> 7 A 7 A (+-+-)
816 5 -0.02969912 3 A 3 A -> 6 A 6 A (+-+-)
817 6 -0.02772497 2 A 2 A -> 6 A 6 A (+-+-)
818 7 0.02390095 3 A 2 A -> 7 A 6 A (+-+-)
819 8 -0.02090227 4 A 3 A -> 7 A 6 A (+-+-)
820 9 0.02084208 4 A 2 A -> 6 A 6 A (+-+-)
821 10 0.01942186 4 A 3 A -> 7 A 6 A (++++)
822
823 RHF energy [au]: -74.964482478210
824 MP2 correlation energy [au]: -0.041653832420
825 MP2 energy [au]: -75.006136310631
826
827 D1(MP2) = 0.00684862
828 S2 matrix 1-norm = 0.00714639
829 S2 matrix inf-norm = 0.00684206
830 S2 diagnostic = 0.00241141
831
832 Largest S2 values (unique determinants):
833 1 -0.00684206 4 A -> 6 A
834 2 -0.00335344 3 A -> 7 A
835 3 -0.00029963 2 A -> 6 A
836 4 -0.00000470 1 A -> 6 A
837 5 -0.00000000 4 A -> 7 A
838 6 0.00000000 3 A -> 6 A
839 7 0.00000000 2 A -> 7 A
840 8 -0.00000000 5 A -> 6 A
841 9 0.00000000 5 A -> 7 A
842 10 -0.00000000 1 A -> 7 A
843
844 D2(MP1) = 0.09118486
845
846 CPHF: iter = 1 rms(P) = 0.0033340799 eps = 0.0000000100
847 CPHF: iter = 2 rms(P) = 0.0003675127 eps = 0.0000000100
848 CPHF: iter = 3 rms(P) = 0.0000000215 eps = 0.0000000100
849 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
850
851 Total MP2 gradient [au]:
852 1 O -0.0000000000 0.0000000000 0.0000140350
853 2 H 0.0000126351 -0.0000000000 -0.0000070175
854 3 H -0.0000126351 -0.0000000000 -0.0000070175
855
856 Beginning displacement 1:
857 Molecule: setting point group to c1
858 Displacement is A in c1. Using point group c1 for displaced molecule.
859 Using symmetric orthogonalization.
860 n(SO): 7
861 Maximum orthogonalization residual = 1.88311
862 Minimum orthogonalization residual = 0.379967
863
864 Entered memgrp based MP2 routine
865 nproc = 1
866 Memory available per node: 32000000 Bytes
867 Static memory used per node: 1736 Bytes
868 Total memory used per node: 25096 Bytes
869 Memory required for one pass: 25096 Bytes
870 Minimum memory required: 9864 Bytes
871 Batch size: 5
872 npass rest nbasis nshell nfuncmax
873 1 0 7 4 4
874 nocc nvir nfzc nfzv
875 5 2 0 0
876
877 SCF::compute: energy accuracy = 1.0000000e-08
878
879 integral intermediate storage = 31876 bytes
880 integral cache = 31967676 bytes
881 nuclear repulsion energy = 8.6885111263
882
883 Using symmetric orthogonalization.
884 n(SO): 7
885 Maximum orthogonalization residual = 1.88311
886 Minimum orthogonalization residual = 0.379967
887 733 integrals
888 iter 1 energy = -74.9643665796 delta = 7.78430e-01
889 733 integrals
890 iter 2 energy = -74.9643762880 delta = 8.88466e-04
891 733 integrals
892 iter 3 energy = -74.9643769078 delta = 2.51154e-04
893 733 integrals
894 iter 4 energy = -74.9643769555 delta = 8.83406e-05
895 733 integrals
896 iter 5 energy = -74.9643769582 delta = 2.77534e-05
897 733 integrals
898 iter 6 energy = -74.9643769583 delta = 4.53044e-06
899 733 integrals
900 iter 7 energy = -74.9643769583 delta = 5.78133e-07
901 733 integrals
902 iter 8 energy = -74.9643769583 delta = 1.73384e-07
903 733 integrals
904 iter 9 energy = -74.9643769583 delta = 1.04820e-08
905
906 HOMO is 5 A = -0.393090
907 LUMO is 6 A = 0.561420
908
909 total scf energy = -74.9643769583
910
911 Memory used for integral intermediates: 114844 Bytes
912 Memory used for integral storage: 15931766 Bytes
913 Size of global distributed array: 9800 Bytes
914 Beginning pass 1
915 Begin loop over shells (erep, 1.+2. q.t.)
916 working on shell pair ( 0 0), 20.0% complete
917 working on shell pair ( 1 1), 40.0% complete
918 working on shell pair ( 2 1), 60.0% complete
919 working on shell pair ( 3 0), 80.0% complete
920 working on shell pair ( 3 2), 100.0% complete
921 End of loop over shells
922 Begin third q.t.
923 End of third q.t.
924 Begin fourth q.t.
925 End of fourth q.t.
926 Begin third and fourth q.b.t.
927 working on shell pair ( 0 0), 20.0% complete
928 working on shell pair ( 1 1), 40.0% complete
929 working on shell pair ( 2 1), 60.0% complete
930 working on shell pair ( 3 0), 80.0% complete
931 working on shell pair ( 3 2), 100.0% complete
932 End of third and fourth q.b.t.
933 Done with pass 1
934
935 Largest first order coefficients (unique):
936 1 -0.06366996 3 A 3 A -> 7 A 7 A (+-+-)
937 2 -0.04117606 4 A 4 A -> 6 A 6 A (+-+-)
938 3 -0.04035043 4 A 3 A -> 6 A 7 A (+-+-)
939 4 -0.03219221 4 A 4 A -> 7 A 7 A (+-+-)
940 5 -0.02990359 3 A 3 A -> 6 A 6 A (+-+-)
941 6 -0.02771841 2 A 2 A -> 6 A 6 A (+-+-)
942 7 0.02388664 3 A 2 A -> 7 A 6 A (+-+-)
943 8 -0.02096024 4 A 3 A -> 7 A 6 A (+-+-)
944 9 0.02089694 4 A 2 A -> 6 A 6 A (+-+-)
945 10 0.01939019 4 A 3 A -> 7 A 6 A (++++)
946
947 RHF energy [au]: -74.964376958282
948 MP2 correlation energy [au]: -0.041730803958
949 MP2 energy [au]: -75.006107762240
950
951 D1(MP2) = 0.00689441
952 S2 matrix 1-norm = 0.00726613
953 S2 matrix inf-norm = 0.00703784
954 S2 diagnostic = 0.00242214
955
956 Largest S2 values (unique determinants):
957 1 -0.00688660 4 A -> 6 A
958 2 -0.00333577 3 A -> 7 A
959 3 -0.00029113 2 A -> 6 A
960 4 0.00015124 4 A -> 7 A
961 5 -0.00008380 3 A -> 6 A
962 6 -0.00001122 2 A -> 7 A
963 7 -0.00000459 1 A -> 6 A
964 8 0.00000017 1 A -> 7 A
965 9 -0.00000000 5 A -> 6 A
966 10 0.00000000 5 A -> 7 A
967
968 D2(MP1) = 0.09131712
969
970 CPHF: iter = 1 rms(P) = 0.0033613909 eps = 0.0000000100
971 CPHF: iter = 2 rms(P) = 0.0003681602 eps = 0.0000000100
972 CPHF: iter = 3 rms(P) = 0.0000003909 eps = 0.0000000100
973 CPHF: iter = 4 rms(P) = 0.0000000207 eps = 0.0000000100
974 CPHF: iter = 5 rms(P) = 0.0000000015 eps = 0.0000000100
975
976 Total MP2 gradient [au]:
977 1 O 0.0048799406 -0.0000000000 0.0007356636
978 2 H -0.0005095053 0.0000000000 0.0017686842
979 3 H -0.0043704354 -0.0000000000 -0.0025043478
980
981 Beginning displacement 2:
982 Molecule: setting point group to c1
983 Displacement is A in c1. Using point group c1 for displaced molecule.
984 Using symmetric orthogonalization.
985 n(SO): 7
986 Maximum orthogonalization residual = 1.88633
987 Minimum orthogonalization residual = 0.379734
988
989 Entered memgrp based MP2 routine
990 nproc = 1
991 Memory available per node: 32000000 Bytes
992 Static memory used per node: 1736 Bytes
993 Total memory used per node: 25096 Bytes
994 Memory required for one pass: 25096 Bytes
995 Minimum memory required: 9864 Bytes
996 Batch size: 5
997 npass rest nbasis nshell nfuncmax
998 1 0 7 4 4
999 nocc nvir nfzc nfzv
1000 5 2 0 0
1001
1002 SCF::compute: energy accuracy = 1.0000000e-08
1003
1004 integral intermediate storage = 31876 bytes
1005 integral cache = 31967676 bytes
1006 nuclear repulsion energy = 8.6939359386
1007
1008 Using symmetric orthogonalization.
1009 n(SO): 7
1010 Maximum orthogonalization residual = 1.88633
1011 Minimum orthogonalization residual = 0.379734
1012 733 integrals
1013 iter 1 energy = -74.9642475896 delta = 7.78436e-01
1014 733 integrals
1015 iter 2 energy = -74.9642564765 delta = 1.09289e-03
1016 733 integrals
1017 iter 3 energy = -74.9642583651 delta = 6.81815e-04
1018 733 integrals
1019 iter 4 energy = -74.9642584548 delta = 1.82099e-04
1020 733 integrals
1021 iter 5 energy = -74.9642584554 delta = 1.12371e-05
1022 733 integrals
1023 iter 6 energy = -74.9642584554 delta = 1.04644e-06
1024 733 integrals
1025 iter 7 energy = -74.9642584554 delta = 3.16863e-07
1026 733 integrals
1027 iter 8 energy = -74.9642584554 delta = 6.61482e-08
1028
1029 HOMO is 5 A = -0.393528
1030 LUMO is 6 A = 0.562648
1031
1032 total scf energy = -74.9642584554
1033
1034 Memory used for integral intermediates: 114844 Bytes
1035 Memory used for integral storage: 15931766 Bytes
1036 Size of global distributed array: 9800 Bytes
1037 Beginning pass 1
1038 Begin loop over shells (erep, 1.+2. q.t.)
1039 working on shell pair ( 0 0), 20.0% complete
1040 working on shell pair ( 1 1), 40.0% complete
1041 working on shell pair ( 2 1), 60.0% complete
1042 working on shell pair ( 3 0), 80.0% complete
1043 working on shell pair ( 3 2), 100.0% complete
1044 End of loop over shells
1045 Begin third q.t.
1046 End of third q.t.
1047 Begin fourth q.t.
1048 End of fourth q.t.
1049 Begin third and fourth q.b.t.
1050 working on shell pair ( 0 0), 20.0% complete
1051 working on shell pair ( 1 1), 40.0% complete
1052 working on shell pair ( 2 1), 60.0% complete
1053 working on shell pair ( 3 0), 80.0% complete
1054 working on shell pair ( 3 2), 100.0% complete
1055 End of third and fourth q.b.t.
1056 Done with pass 1
1057
1058 Largest first order coefficients (unique):
1059 1 -0.06384875 3 A 3 A -> 7 A 7 A (+-+-)
1060 2 -0.04131284 4 A 4 A -> 6 A 6 A (+-+-)
1061 3 -0.04044322 4 A 3 A -> 6 A 7 A (+-+-)
1062 4 -0.03226761 4 A 4 A -> 7 A 7 A (+-+-)
1063 5 -0.02969627 3 A 3 A -> 6 A 6 A (+-+-)
1064 6 -0.02771455 2 A 2 A -> 6 A 6 A (+-+-)
1065 7 0.02382350 3 A 2 A -> 7 A 6 A (+-+-)
1066 8 -0.02082291 4 A 3 A -> 7 A 6 A (+-+-)
1067 9 0.02075316 4 A 2 A -> 6 A 6 A (+-+-)
1068 10 0.01962031 4 A 3 A -> 7 A 6 A (++++)
1069
1070 RHF energy [au]: -74.964258455386
1071 MP2 correlation energy [au]: -0.041833649435
1072 MP2 energy [au]: -75.006092104820
1073
1074 D1(MP2) = 0.00685601
1075 S2 matrix 1-norm = 0.00731166
1076 S2 matrix inf-norm = 0.00706399
1077 S2 diagnostic = 0.00241821
1078
1079 Largest S2 values (unique determinants):
1080 1 -0.00684408 4 A -> 6 A
1081 2 -0.00338484 3 A -> 7 A
1082 3 -0.00033945 2 A -> 6 A
1083 4 0.00021991 4 A -> 7 A
1084 5 -0.00012339 3 A -> 6 A
1085 6 -0.00001412 2 A -> 7 A
1086 7 -0.00000475 1 A -> 6 A
1087 8 0.00000024 1 A -> 7 A
1088 9 -0.00000000 5 A -> 6 A
1089 10 0.00000000 5 A -> 7 A
1090
1091 D2(MP1) = 0.09156063
1092
1093 CPHF: iter = 1 rms(P) = 0.0033448014 eps = 0.0000000100
1094 CPHF: iter = 2 rms(P) = 0.0003749243 eps = 0.0000000100
1095 CPHF: iter = 3 rms(P) = 0.0000005463 eps = 0.0000000100
1096 CPHF: iter = 4 rms(P) = 0.0000000267 eps = 0.0000000100
1097 CPHF: iter = 5 rms(P) = 0.0000000012 eps = 0.0000000100
1098
1099 Total MP2 gradient [au]:
1100 1 O 0.0069068987 -0.0000000000 0.0023940845
1101 2 H -0.0034915174 0.0000000000 0.0018572904
1102 3 H -0.0034153813 -0.0000000000 -0.0042513749
1103
1104 Beginning displacement 3:
1105 Molecule: setting point group to c1
1106 Displacement is A in c1. Using point group c1 for displaced molecule.
1107 Using symmetric orthogonalization.
1108 n(SO): 7
1109 Maximum orthogonalization residual = 1.89084
1110 Minimum orthogonalization residual = 0.375915
1111
1112 Entered memgrp based MP2 routine
1113 nproc = 1
1114 Memory available per node: 32000000 Bytes
1115 Static memory used per node: 1736 Bytes
1116 Total memory used per node: 25096 Bytes
1117 Memory required for one pass: 25096 Bytes
1118 Minimum memory required: 9864 Bytes
1119 Batch size: 5
1120 npass rest nbasis nshell nfuncmax
1121 1 0 7 4 4
1122 nocc nvir nfzc nfzv
1123 5 2 0 0
1124
1125 SCF::compute: energy accuracy = 1.0000000e-08
1126
1127 integral intermediate storage = 31876 bytes
1128 integral cache = 31967676 bytes
1129 nuclear repulsion energy = 8.7424353726
1130
1131 Using symmetric orthogonalization.
1132 n(SO): 7
1133 Maximum orthogonalization residual = 1.89084
1134 Minimum orthogonalization residual = 0.375915
1135 733 integrals
1136 iter 1 energy = -74.9648832966 delta = 7.79536e-01
1137 733 integrals
1138 iter 2 energy = -74.9649355542 delta = 3.24751e-03
1139 733 integrals
1140 iter 3 energy = -74.9649421022 delta = 1.18353e-03
1141 733 integrals
1142 iter 4 energy = -74.9649429355 delta = 5.21698e-04
1143 733 integrals
1144 iter 5 energy = -74.9649429638 delta = 8.18713e-05
1145 733 integrals
1146 iter 6 energy = -74.9649429647 delta = 1.56402e-05
1147 733 integrals
1148 iter 7 energy = -74.9649429647 delta = 4.10563e-07
1149 733 integrals
1150 iter 8 energy = -74.9649429647 delta = 1.76841e-07
1151 733 integrals
1152 iter 9 energy = -74.9649429647 delta = 1.10715e-08
1153
1154 HOMO is 5 A = -0.393309
1155 LUMO is 6 A = 0.567185
1156
1157 total scf energy = -74.9649429647
1158
1159 Memory used for integral intermediates: 114844 Bytes
1160 Memory used for integral storage: 15931766 Bytes
1161 Size of global distributed array: 9800 Bytes
1162 Beginning pass 1
1163 Begin loop over shells (erep, 1.+2. q.t.)
1164 working on shell pair ( 0 0), 20.0% complete
1165 working on shell pair ( 1 1), 40.0% complete
1166 working on shell pair ( 2 1), 60.0% complete
1167 working on shell pair ( 3 0), 80.0% complete
1168 working on shell pair ( 3 2), 100.0% complete
1169 End of loop over shells
1170 Begin third q.t.
1171 End of third q.t.
1172 Begin fourth q.t.
1173 End of fourth q.t.
1174 Begin third and fourth q.b.t.
1175 working on shell pair ( 0 0), 20.0% complete
1176 working on shell pair ( 1 1), 40.0% complete
1177 working on shell pair ( 2 1), 60.0% complete
1178 working on shell pair ( 3 0), 80.0% complete
1179 working on shell pair ( 3 2), 100.0% complete
1180 End of third and fourth q.b.t.
1181 Done with pass 1
1182
1183 Largest first order coefficients (unique):
1184 1 -0.06306095 3 A 3 A -> 7 A 7 A (+-+-)
1185 2 -0.04032609 4 A 4 A -> 6 A 6 A (+-+-)
1186 3 -0.03968165 4 A 3 A -> 6 A 7 A (+-+-)
1187 4 -0.03195586 4 A 4 A -> 7 A 7 A (+-+-)
1188 5 -0.02958045 3 A 3 A -> 6 A 6 A (+-+-)
1189 6 -0.02767953 2 A 2 A -> 6 A 6 A (+-+-)
1190 7 0.02387570 3 A 2 A -> 7 A 6 A (+-+-)
1191 8 0.02081261 4 A 2 A -> 6 A 6 A (+-+-)
1192 9 -0.02065033 4 A 3 A -> 7 A 6 A (+-+-)
1193 10 -0.01927543 5 A 5 A -> 6 A 6 A (+-+-)
1194
1195 RHF energy [au]: -74.964942964676
1196 MP2 correlation energy [au]: -0.041142234783
1197 MP2 energy [au]: -75.006085199459
1198
1199 D1(MP2) = 0.00676321
1200 S2 matrix 1-norm = 0.00704620
1201 S2 matrix inf-norm = 0.00685328
1202 S2 diagnostic = 0.00238055
1203
1204 Largest S2 values (unique determinants):
1205 1 -0.00675868 4 A -> 6 A
1206 2 -0.00330547 3 A -> 7 A
1207 3 -0.00022859 2 A -> 6 A
1208 4 0.00009461 4 A -> 7 A
1209 5 -0.00005420 3 A -> 6 A
1210 6 -0.00000813 2 A -> 7 A
1211 7 -0.00000474 1 A -> 6 A
1212 8 0.00000011 1 A -> 7 A
1213 9 0.00000000 5 A -> 7 A
1214 10 -0.00000000 5 A -> 6 A
1215
1216 D2(MP1) = 0.09033517
1217
1218 CPHF: iter = 1 rms(P) = 0.0032687396 eps = 0.0000000100
1219 CPHF: iter = 2 rms(P) = 0.0003506043 eps = 0.0000000100
1220 CPHF: iter = 3 rms(P) = 0.0000002499 eps = 0.0000000100
1221 CPHF: iter = 4 rms(P) = 0.0000000238 eps = 0.0000000100
1222 CPHF: iter = 5 rms(P) = 0.0000000019 eps = 0.0000000100
1223
1224 Total MP2 gradient [au]:
1225 1 O 0.0032142753 0.0000000000 -0.0067673015
1226 2 H -0.0046697986 0.0000000000 0.0047965612
1227 3 H 0.0014555234 -0.0000000000 0.0019707403
1228
1229 Beginning displacement 4:
1230 Molecule: setting point group to c1
1231 Displacement is A in c1. Using point group c1 for displaced molecule.
1232 Using symmetric orthogonalization.
1233 n(SO): 7
1234 Maximum orthogonalization residual = 1.88933
1235 Minimum orthogonalization residual = 0.3781
1236
1237 Entered memgrp based MP2 routine
1238 nproc = 1
1239 Memory available per node: 32000000 Bytes
1240 Static memory used per node: 1736 Bytes
1241 Total memory used per node: 25096 Bytes
1242 Memory required for one pass: 25096 Bytes
1243 Minimum memory required: 9864 Bytes
1244 Batch size: 5
1245 npass rest nbasis nshell nfuncmax
1246 1 0 7 4 4
1247 nocc nvir nfzc nfzv
1248 5 2 0 0
1249
1250 SCF::compute: energy accuracy = 1.0000000e-08
1251
1252 integral intermediate storage = 31876 bytes
1253 integral cache = 31967676 bytes
1254 nuclear repulsion energy = 8.7159262535
1255
1256 Using symmetric orthogonalization.
1257 n(SO): 7
1258 Maximum orthogonalization residual = 1.88933
1259 Minimum orthogonalization residual = 0.3781
1260 733 integrals
1261 iter 1 energy = -74.9644790901 delta = 7.77821e-01
1262 733 integrals
1263 iter 2 energy = -74.9645227507 delta = 2.51066e-03
1264 733 integrals
1265 iter 3 energy = -74.9645274296 delta = 9.26823e-04
1266 733 integrals
1267 iter 4 energy = -74.9645279734 delta = 4.04332e-04
1268 733 integrals
1269 iter 5 energy = -74.9645279930 delta = 7.19177e-05
1270 733 integrals
1271 iter 6 energy = -74.9645279935 delta = 1.08759e-05
1272 733 integrals
1273 iter 7 energy = -74.9645279935 delta = 1.03372e-06
1274 733 integrals
1275 iter 8 energy = -74.9645279935 delta = 3.06997e-07
1276 733 integrals
1277 iter 9 energy = -74.9645279935 delta = 1.72308e-08
1278
1279 HOMO is 5 A = -0.393587
1280 LUMO is 6 A = 0.565018
1281
1282 total scf energy = -74.9645279935
1283
1284 Memory used for integral intermediates: 114844 Bytes
1285 Memory used for integral storage: 15931766 Bytes
1286 Size of global distributed array: 9800 Bytes
1287 Beginning pass 1
1288 Begin loop over shells (erep, 1.+2. q.t.)
1289 working on shell pair ( 0 0), 20.0% complete
1290 working on shell pair ( 1 1), 40.0% complete
1291 working on shell pair ( 2 1), 60.0% complete
1292 working on shell pair ( 3 0), 80.0% complete
1293 working on shell pair ( 3 2), 100.0% complete
1294 End of loop over shells
1295 Begin third q.t.
1296 End of third q.t.
1297 Begin fourth q.t.
1298 End of fourth q.t.
1299 Begin third and fourth q.b.t.
1300 working on shell pair ( 0 0), 20.0% complete
1301 working on shell pair ( 1 1), 40.0% complete
1302 working on shell pair ( 2 1), 60.0% complete
1303 working on shell pair ( 3 0), 80.0% complete
1304 working on shell pair ( 3 2), 100.0% complete
1305 End of third and fourth q.b.t.
1306 Done with pass 1
1307
1308 Largest first order coefficients (unique):
1309 1 -0.06360549 3 A 3 A -> 7 A 7 A (+-+-)
1310 2 -0.04092883 4 A 4 A -> 6 A 6 A (+-+-)
1311 3 -0.04019584 4 A 3 A -> 6 A 7 A (+-+-)
1312 4 -0.03217949 4 A 4 A -> 7 A 7 A (+-+-)
1313 5 -0.02955521 3 A 3 A -> 6 A 6 A (+-+-)
1314 6 -0.02770748 2 A 2 A -> 6 A 6 A (+-+-)
1315 7 0.02384828 3 A 2 A -> 7 A 6 A (+-+-)
1316 8 0.02074453 4 A 2 A -> 6 A 6 A (+-+-)
1317 9 -0.02074131 4 A 3 A -> 7 A 6 A (+-+-)
1318 10 0.01945453 4 A 3 A -> 7 A 6 A (++++)
1319
1320 RHF energy [au]: -74.964527993502
1321 MP2 correlation energy [au]: -0.041579743029
1322 MP2 energy [au]: -75.006107736531
1323
1324 D1(MP2) = 0.00680431
1325 S2 matrix 1-norm = 0.00719683
1326 S2 matrix inf-norm = 0.00694900
1327 S2 diagnostic = 0.00240119
1328
1329 Largest S2 values (unique determinants):
1330 1 -0.00679555 4 A -> 6 A
1331 2 -0.00336907 3 A -> 7 A
1332 3 -0.00030929 2 A -> 6 A
1333 4 -0.00015346 4 A -> 7 A
1334 5 0.00008718 3 A -> 6 A
1335 6 0.00001070 2 A -> 7 A
1336 7 -0.00000480 1 A -> 6 A
1337 8 -0.00000017 1 A -> 7 A
1338 9 -0.00000000 5 A -> 6 A
1339 10 0.00000000 5 A -> 7 A
1340
1341 D2(MP1) = 0.09111343
1342
1343 CPHF: iter = 1 rms(P) = 0.0033073787 eps = 0.0000000100
1344 CPHF: iter = 2 rms(P) = 0.0003669729 eps = 0.0000000100
1345 CPHF: iter = 3 rms(P) = 0.0000003796 eps = 0.0000000100
1346 CPHF: iter = 4 rms(P) = 0.0000000192 eps = 0.0000000100
1347 CPHF: iter = 5 rms(P) = 0.0000000012 eps = 0.0000000100
1348
1349 Total MP2 gradient [au]:
1350 1 O -0.0049268296 -0.0000000000 -0.0008063330
1351 2 H 0.0005099667 0.0000000000 -0.0017777992
1352 3 H 0.0044168628 -0.0000000000 0.0025841322
1353
1354 Beginning displacement 5:
1355 Molecule: setting point group to c1
1356 Displacement is A in c1. Using point group c1 for displaced molecule.
1357 Using symmetric orthogonalization.
1358 n(SO): 7
1359 Maximum orthogonalization residual = 1.88611
1360 Minimum orthogonalization residual = 0.378224
1361
1362 Entered memgrp based MP2 routine
1363 nproc = 1
1364 Memory available per node: 32000000 Bytes
1365 Static memory used per node: 1736 Bytes
1366 Total memory used per node: 25096 Bytes
1367 Memory required for one pass: 25096 Bytes
1368 Minimum memory required: 9864 Bytes
1369 Batch size: 5
1370 npass rest nbasis nshell nfuncmax
1371 1 0 7 4 4
1372 nocc nvir nfzc nfzv
1373 5 2 0 0
1374
1375 SCF::compute: energy accuracy = 1.0000000e-08
1376
1377 integral intermediate storage = 31876 bytes
1378 integral cache = 31967676 bytes
1379 nuclear repulsion energy = 8.7105785357
1380
1381 Using symmetric orthogonalization.
1382 n(SO): 7
1383 Maximum orthogonalization residual = 1.88611
1384 Minimum orthogonalization residual = 0.378224
1385 733 integrals
1386 iter 1 energy = -74.9646020722 delta = 7.78690e-01
1387 733 integrals
1388 iter 2 energy = -74.9646109282 delta = 1.09972e-03
1389 733 integrals
1390 iter 3 energy = -74.9646128126 delta = 6.84435e-04
1391 733 integrals
1392 iter 4 energy = -74.9646129023 delta = 1.82553e-04
1393 733 integrals
1394 iter 5 energy = -74.9646129029 delta = 1.12006e-05
1395 733 integrals
1396 iter 6 energy = -74.9646129029 delta = 8.99321e-07
1397 733 integrals
1398 iter 7 energy = -74.9646129029 delta = 2.00236e-07
1399 733 integrals
1400 iter 8 energy = -74.9646129029 delta = 5.86440e-08
1401
1402 HOMO is 5 A = -0.393150
1403 LUMO is 6 A = 0.563615
1404
1405 total scf energy = -74.9646129029
1406
1407 Memory used for integral intermediates: 114844 Bytes
1408 Memory used for integral storage: 15931766 Bytes
1409 Size of global distributed array: 9800 Bytes
1410 Beginning pass 1
1411 Begin loop over shells (erep, 1.+2. q.t.)
1412 working on shell pair ( 0 0), 20.0% complete
1413 working on shell pair ( 1 1), 40.0% complete
1414 working on shell pair ( 2 1), 60.0% complete
1415 working on shell pair ( 3 0), 80.0% complete
1416 working on shell pair ( 3 2), 100.0% complete
1417 End of loop over shells
1418 Begin third q.t.
1419 End of third q.t.
1420 Begin fourth q.t.
1421 End of fourth q.t.
1422 Begin third and fourth q.b.t.
1423 working on shell pair ( 0 0), 20.0% complete
1424 working on shell pair ( 1 1), 40.0% complete
1425 working on shell pair ( 2 1), 60.0% complete
1426 working on shell pair ( 3 0), 80.0% complete
1427 working on shell pair ( 3 2), 100.0% complete
1428 End of third and fourth q.b.t.
1429 Done with pass 1
1430
1431 Largest first order coefficients (unique):
1432 1 -0.06335907 3 A 3 A -> 7 A 7 A (+-+-)
1433 2 -0.04084757 4 A 4 A -> 6 A 6 A (+-+-)
1434 3 -0.03999748 4 A 3 A -> 6 A 7 A (+-+-)
1435 4 -0.03206038 4 A 4 A -> 7 A 7 A (+-+-)
1436 5 -0.02982259 3 A 3 A -> 6 A 6 A (+-+-)
1437 6 -0.02768672 2 A 2 A -> 6 A 6 A (+-+-)
1438 7 0.02384303 3 A 2 A -> 7 A 6 A (+-+-)
1439 8 0.02084420 4 A 2 A -> 6 A 6 A (+-+-)
1440 9 -0.02077343 4 A 3 A -> 7 A 6 A (+-+-)
1441 10 -0.01928893 5 A 5 A -> 6 A 6 A (+-+-)
1442
1443 RHF energy [au]: -74.964612902863
1444 MP2 correlation energy [au]: -0.041478625973
1445 MP2 energy [au]: -75.006091528836
1446
1447 D1(MP2) = 0.00684276
1448 S2 matrix 1-norm = 0.00722073
1449 S2 matrix inf-norm = 0.00704706
1450 S2 diagnostic = 0.00240517
1451
1452 Largest S2 values (unique determinants):
1453 1 -0.00683442 4 A -> 6 A
1454 2 -0.00331822 3 A -> 7 A
1455 3 -0.00026227 2 A -> 6 A
1456 4 -0.00021264 4 A -> 7 A
1457 5 0.00011940 3 A -> 6 A
1458 6 0.00001700 2 A -> 7 A
1459 7 -0.00000464 1 A -> 6 A
1460 8 -0.00000024 1 A -> 7 A
1461 9 -0.00000000 5 A -> 6 A
1462 10 0.00000000 5 A -> 7 A
1463
1464 D2(MP1) = 0.09093013
1465
1466 CPHF: iter = 1 rms(P) = 0.0033238804 eps = 0.0000000100
1467 CPHF: iter = 2 rms(P) = 0.0003603448 eps = 0.0000000100
1468 CPHF: iter = 3 rms(P) = 0.0000005494 eps = 0.0000000100
1469 CPHF: iter = 4 rms(P) = 0.0000000302 eps = 0.0000000100
1470 CPHF: iter = 5 rms(P) = 0.0000000025 eps = 0.0000000100
1471
1472 Total MP2 gradient [au]:
1473 1 O -0.0070389532 -0.0000000000 -0.0025243112
1474 2 H 0.0035085066 0.0000000000 -0.0018227219
1475 3 H 0.0035304466 -0.0000000000 0.0043470331
1476
1477 Beginning displacement 6:
1478 Molecule: setting point group to c1
1479 Displacement is A in c1. Using point group c1 for displaced molecule.
1480 Using symmetric orthogonalization.
1481 n(SO): 7
1482 Maximum orthogonalization residual = 1.88158
1483 Minimum orthogonalization residual = 0.382214
1484
1485 Entered memgrp based MP2 routine
1486 nproc = 1
1487 Memory available per node: 32000000 Bytes
1488 Static memory used per node: 1736 Bytes
1489 Total memory used per node: 25096 Bytes
1490 Memory required for one pass: 25096 Bytes
1491 Minimum memory required: 9864 Bytes
1492 Batch size: 5
1493 npass rest nbasis nshell nfuncmax
1494 1 0 7 4 4
1495 nocc nvir nfzc nfzv
1496 5 2 0 0
1497
1498 SCF::compute: energy accuracy = 1.0000000e-08
1499
1500 integral intermediate storage = 31876 bytes
1501 integral cache = 31967676 bytes
1502 nuclear repulsion energy = 8.6622493011
1503
1504 Using symmetric orthogonalization.
1505 n(SO): 7
1506 Maximum orthogonalization residual = 1.88158
1507 Minimum orthogonalization residual = 0.382214
1508 733 integrals
1509 iter 1 energy = -74.9638549708 delta = 7.77615e-01
1510 733 integrals
1511 iter 2 energy = -74.9639066176 delta = 3.20314e-03
1512 733 integrals
1513 iter 3 energy = -74.9639130730 delta = 1.15997e-03
1514 733 integrals
1515 iter 4 energy = -74.9639139234 delta = 5.22178e-04
1516 733 integrals
1517 iter 5 energy = -74.9639139540 delta = 8.40747e-05
1518 733 integrals
1519 iter 6 energy = -74.9639139550 delta = 1.73825e-05
1520 733 integrals
1521 iter 7 energy = -74.9639139550 delta = 3.77144e-07
1522 733 integrals
1523 iter 8 energy = -74.9639139550 delta = 1.66890e-07
1524 733 integrals
1525 iter 9 energy = -74.9639139550 delta = 1.15441e-08
1526
1527 HOMO is 5 A = -0.393373
1528 LUMO is 6 A = 0.559381
1529
1530 total scf energy = -74.9639139550
1531
1532 Memory used for integral intermediates: 114844 Bytes
1533 Memory used for integral storage: 15931766 Bytes
1534 Size of global distributed array: 9800 Bytes
1535 Beginning pass 1
1536 Begin loop over shells (erep, 1.+2. q.t.)
1537 working on shell pair ( 0 0), 20.0% complete
1538 working on shell pair ( 1 1), 40.0% complete
1539 working on shell pair ( 2 1), 60.0% complete
1540 working on shell pair ( 3 0), 80.0% complete
1541 working on shell pair ( 3 2), 100.0% complete
1542 End of loop over shells
1543 Begin third q.t.
1544 End of third q.t.
1545 Begin fourth q.t.
1546 End of fourth q.t.
1547 Begin third and fourth q.b.t.
1548 working on shell pair ( 0 0), 20.0% complete
1549 working on shell pair ( 1 1), 40.0% complete
1550 working on shell pair ( 2 1), 60.0% complete
1551 working on shell pair ( 3 0), 80.0% complete
1552 working on shell pair ( 3 2), 100.0% complete
1553 End of third and fourth q.b.t.
1554 Done with pass 1
1555
1556 Largest first order coefficients (unique):
1557 1 -0.06425898 3 A 3 A -> 7 A 7 A (+-+-)
1558 2 -0.04174873 4 A 4 A -> 6 A 6 A (+-+-)
1559 3 -0.04092827 4 A 3 A -> 6 A 7 A (+-+-)
1560 4 -0.03244168 4 A 4 A -> 7 A 7 A (+-+-)
1561 5 -0.02984243 3 A 3 A -> 6 A 6 A (+-+-)
1562 6 -0.02776024 2 A 2 A -> 6 A 6 A (+-+-)
1563 7 0.02389689 3 A 2 A -> 7 A 6 A (+-+-)
1564 8 -0.02111338 4 A 3 A -> 7 A 6 A (+-+-)
1565 9 0.02085117 4 A 2 A -> 6 A 6 A (+-+-)
1566 10 0.01981489 4 A 3 A -> 7 A 6 A (++++)
1567
1568 RHF energy [au]: -74.963913955031
1569 MP2 correlation energy [au]: -0.042171875331
1570 MP2 energy [au]: -75.006085830362
1571
1572 D1(MP2) = 0.00693422
1573 S2 matrix 1-norm = 0.00735538
1574 S2 matrix inf-norm = 0.00702320
1575 S2 diagnostic = 0.00244255
1576
1577 Largest S2 values (unique determinants):
1578 1 -0.00692349 4 A -> 6 A
1579 2 -0.00340204 3 A -> 7 A
1580 3 -0.00037241 2 A -> 6 A
1581 4 -0.00009970 4 A -> 7 A
1582 5 0.00005482 3 A -> 6 A
1583 6 0.00000577 2 A -> 7 A
1584 7 -0.00000466 1 A -> 6 A
1585 8 -0.00000011 1 A -> 7 A
1586 9 0.00000000 5 A -> 6 A
1587 10 -0.00000000 5 A -> 7 A
1588
1589 D2(MP1) = 0.09206528
1590
1591 CPHF: iter = 1 rms(P) = 0.0034002344 eps = 0.0000000100
1592 CPHF: iter = 2 rms(P) = 0.0003850179 eps = 0.0000000100
1593 CPHF: iter = 3 rms(P) = 0.0000002516 eps = 0.0000000100
1594 CPHF: iter = 4 rms(P) = 0.0000000153 eps = 0.0000000100
1595 CPHF: iter = 5 rms(P) = 0.0000000014 eps = 0.0000000100
1596
1597 Total MP2 gradient [au]:
1598 1 O -0.0030353126 0.0000000000 0.0066310029
1599 2 H 0.0044909300 -0.0000000000 -0.0046534166
1600 3 H -0.0014556174 -0.0000000000 -0.0019775863
1601 The external rank is 6
1602
1603 Frequencies (cm-1; negative is imaginary):
1604 A
1605 1 4058.39
1606 2 3799.28
1607 3 2075.22
1608
1609 THERMODYNAMIC ANALYSIS:
1610
1611 Contributions to the nonelectronic enthalpy at 298.15 K:
1612 kJ/mol kcal/mol
1613 E0vib = 59.4119 14.1998
1614 Evib(T) = 0.0011 0.0003
1615 Erot(T) = 3.7185 0.8887
1616 Etrans(T) = 3.7185 0.8887
1617 PV(T) = 2.4790 0.5925
1618 Total nonelectronic enthalpy:
1619 H_nonel(T) = 69.3289 16.5700
1620
1621 Contributions to the entropy at 298.15 K and 1.0 atm:
1622 J/(mol*K) cal/(mol*K)
1623 S_trans(T,P) = 144.8020 34.6085
1624 S_rot(T) = 51.0660 12.2051
1625 S_vib(T) = 0.0041 0.0010
1626 S_el = 0.0000 0.0000
1627 Total entropy:
1628 S_total(T,P) = 195.8720 46.8145
1629
1630 Various data used for thermodynamic analysis:
1631
1632 Nonlinear molecule
1633 Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913
1634 Point group: c1
1635 Order of point group: 1
1636 Rotational symmetry number: 1
1637 Rotational temperatures (K): 30.2092, 20.7967, 12.3172
1638 Electronic degeneracy: 1
1639
1640 MBPT2:
1641 Function Parameters:
1642 value_accuracy = 7.395588e-08 (1.000000e-06)
1643 gradient_accuracy = 0.000000e+00 (4.289606e-07)
1644 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1645
1646 Molecular Coordinates:
1647 IntMolecularCoor Parameters:
1648 update_bmat = no
1649 scale_bonds = 1
1650 scale_bends = 1
1651 scale_tors = 1
1652 scale_outs = 1
1653 symmetry_tolerance = 1.000000e-05
1654 simple_tolerance = 1.000000e-03
1655 coordinate_tolerance = 1.000000e-07
1656 have_fixed_values = 0
1657 max_update_steps = 100
1658 max_update_disp = 0.500000
1659 have_fixed_values = 0
1660
1661 Molecular formula: H2O
1662 molecule<Molecule>: (
1663 symmetry = c1
1664 unit = "angstrom"
1665 { n atoms geometry }={
1666 1 O [ -0.0000000000 -0.0000000000 0.4464762200]
1667 2 H [ 0.7606568325 -0.0000000000 -0.2232381100]
1668 3 H [ -0.7606568325 -0.0000000000 -0.2232381100]
1669 }
1670 )
1671 Atomic Masses:
1672 15.99491 1.00783 1.00783
1673
1674 Bonds:
1675 STRE s1 1.01347 1 2 O-H
1676 STRE s2 1.01347 1 3 O-H
1677 Bends:
1678 BEND b1 97.27590 2 1 3 H-O-H
1679
1680 SymmMolecularCoor Parameters:
1681 change_coordinates = no
1682 transform_hessian = yes
1683 max_kappa2 = 10.000000
1684
1685 GaussianBasisSet:
1686 nbasis = 7
1687 nshell = 4
1688 nprim = 12
1689 name = "STO-3G"
1690 Reference Wavefunction:
1691 Function Parameters:
1692 value_accuracy = 7.395588e-10 (1.000000e-08)
1693 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1694 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1695
1696 Molecule:
1697 Molecular formula: H2O
1698 molecule<Molecule>: (
1699 symmetry = c1
1700 unit = "angstrom"
1701 { n atoms geometry }={
1702 1 O [ -0.0000000000 -0.0000000000 0.4464762200]
1703 2 H [ 0.7606568325 -0.0000000000 -0.2232381100]
1704 3 H [ -0.7606568325 -0.0000000000 -0.2232381100]
1705 }
1706 )
1707 Atomic Masses:
1708 15.99491 1.00783 1.00783
1709
1710 GaussianBasisSet:
1711 nbasis = 7
1712 nshell = 4
1713 nprim = 12
1714 name = "STO-3G"
1715 SCF Parameters:
1716 maxiter = 40
1717 density_reset_frequency = 10
1718 level_shift = 0.000000
1719
1720 CLSCF Parameters:
1721 charge = 0
1722 ndocc = 5
1723 docc = [ 5 ]
1724
1725
1726 The following keywords in "h2ofrq_mp200sto3gc1optfrq.in" were ignored:
1727 mpqc:mole:reference:guess_wavefunction:multiplicity
1728 mpqc:mole:reference:multiplicity
1729
1730 CPU Wall
1731mpqc: 1.23 1.31
1732 calc: 0.42 0.50
1733 mp2-mem: 0.39 0.48
1734 Laj: 0.02 0.03
1735 make_gmat for Laj: 0.01 0.02
1736 gmat: 0.01 0.02
1737 Pab and Wab: 0.00 0.00
1738 Pkj and Wkj: 0.00 0.01
1739 make_gmat for Wkj: 0.00 0.00
1740 gmat: 0.00 0.00
1741 cphf: 0.00 0.02
1742 gmat: 0.00 0.01
1743 hcore contrib.: 0.00 0.02
1744 mp2 passes: 0.05 0.08
1745 1. q.b.t.: 0.00 0.00
1746 2. q.b.t.: 0.00 0.00
1747 3. q.t.: 0.00 0.00
1748 3.qbt+4.qbt+non-sep contrib.: 0.02 0.04
1749 4. q.t.: 0.00 0.00
1750 Pab and Wab: 0.00 0.00
1751 Pkj and Wkj: 0.00 0.00
1752 Waj and Laj: 0.00 0.00
1753 compute ecorr: 0.00 0.00
1754 divide (ia|jb)'s: 0.00 0.00
1755 erep+1.qt+2.qt: 0.03 0.04
1756 overlap contrib.: 0.00 0.01
1757 sep 2PDM contrib.: 0.03 0.03
1758 vector: 0.12 0.13
1759 density: 0.00 0.00
1760 evals: 0.01 0.01
1761 extrap: 0.01 0.01
1762 fock: 0.02 0.03
1763 accum: 0.00 0.00
1764 ao_gmat: 0.02 0.03
1765 start thread: 0.02 0.02
1766 stop thread: 0.00 0.00
1767 init pmax: 0.00 0.00
1768 local data: 0.00 0.00
1769 setup: 0.00 0.00
1770 sum: 0.00 0.00
1771 symm: 0.00 0.00
1772 vector: 0.03 0.02
1773 density: 0.00 0.00
1774 evals: 0.00 0.00
1775 extrap: 0.00 0.00
1776 fock: 0.02 0.01
1777 accum: 0.00 0.00
1778 ao_gmat: 0.02 0.01
1779 start thread: 0.02 0.00
1780 stop thread: 0.00 0.00
1781 init pmax: 0.00 0.00
1782 local data: 0.00 0.00
1783 setup: 0.00 0.00
1784 sum: 0.00 0.00
1785 symm: 0.00 0.00
1786 hessian: 0.67 0.68
1787 mp2-mem: 0.66 0.66
1788 Laj: 0.04 0.04
1789 make_gmat for Laj: 0.01 0.03
1790 gmat: 0.01 0.03
1791 Pab and Wab: 0.00 0.00
1792 Pkj and Wkj: 0.02 0.01
1793 make_gmat for Wkj: 0.01 0.00
1794 gmat: 0.01 0.00
1795 cphf: 0.03 0.03
1796 gmat: 0.00 0.01
1797 hcore contrib.: 0.05 0.03
1798 mp2 passes: 0.10 0.11
1799 1. q.b.t.: 0.00 0.00
1800 2. q.b.t.: 0.00 0.00
1801 3. q.t.: 0.00 0.00
1802 3.qbt+4.qbt+non-sep contrib.: 0.05 0.06
1803 4. q.t.: 0.00 0.00
1804 Pab and Wab: 0.00 0.00
1805 Pkj and Wkj: 0.00 0.00
1806 Waj and Laj: 0.00 0.00
1807 compute ecorr: 0.00 0.00
1808 divide (ia|jb)'s: 0.00 0.00
1809 erep+1.qt+2.qt: 0.05 0.05
1810 overlap contrib.: 0.01 0.01
1811 sep 2PDM contrib.: 0.02 0.05
1812 vector: 0.17 0.17
1813 density: 0.01 0.01
1814 evals: 0.02 0.01
1815 extrap: 0.01 0.02
1816 fock: 0.05 0.05
1817 accum: 0.00 0.00
1818 ao_gmat: 0.04 0.04
1819 start thread: 0.02 0.03
1820 stop thread: 0.01 0.00
1821 init pmax: 0.01 0.00
1822 local data: 0.00 0.00
1823 setup: 0.00 0.00
1824 sum: 0.00 0.00
1825 symm: 0.00 0.01
1826 input: 0.13 0.13
1827
1828 End Time: Sat Apr 6 13:35:19 2002
1829
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