source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp200sto3gc1frq.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 45.0 KB
RevLine 
[398fcd]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 13:35:17 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_mp200sto3gc1frq
43 restart_file = h2ofrq_mp200sto3gc1frq.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = no
49 optimize = no
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: 840 Bytes
58 Total memory used per node: 24200 Bytes
59 Memory required for one pass: 24200 Bytes
60 Minimum memory required: 8968 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: 31876 Bytes
118 Memory used for integral storage: 15972802 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
133 Largest first order coefficients (unique):
134 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-)
135 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-)
136 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-)
137 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-)
138 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-)
139 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-)
140 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-)
141 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-)
142 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-)
143 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-)
144
145 RHF energy [au]: -74.960702482710
146 MP2 correlation energy [au]: -0.035043444833
147 MP2 energy [au]: -74.995745927543
148
149 Value of the MolecularEnergy: -74.9957459275
150
151 The external rank is 6
152 Computing molecular hessian from 7 displacements:
153 Starting at displacement: 0
154 Hessian options:
155 displacement: 0.01 bohr
156 gradient_accuracy: 1e-05 au
157 eliminate_cubic_terms: yes
158 only_totally_symmetric: no
159
160 Beginning displacement 0:
161 Molecule: setting point group to c1
162 Displacement is A in c1. Using point group c1 for displaced molecule.
163 Using symmetric orthogonalization.
164 n(SO): 7
165 Maximum orthogonalization residual = 1.9104
166 Minimum orthogonalization residual = 0.344888
167
168 Entered memgrp based MP2 routine
169 nproc = 1
170 Memory available per node: 32000000 Bytes
171 Static memory used per node: 1736 Bytes
172 Total memory used per node: 25096 Bytes
173 Memory required for one pass: 25096 Bytes
174 Minimum memory required: 9864 Bytes
175 Batch size: 5
176 npass rest nbasis nshell nfuncmax
177 1 0 7 4 4
178 nocc nvir nfzc nfzv
179 5 2 0 0
180
181 SCF::compute: energy accuracy = 1.0000000e-08
182
183 integral intermediate storage = 31876 bytes
184 integral cache = 31967676 bytes
185 nuclear repulsion energy = 9.1571164588
186
187 Using symmetric orthogonalization.
188 n(SO): 7
189 Maximum orthogonalization residual = 1.9104
190 Minimum orthogonalization residual = 0.344888
191 733 integrals
192 iter 1 energy = -74.9607024827 delta = 7.72168e-01
193 733 integrals
194 iter 2 energy = -74.9607024827 delta = 3.09484e-11
195
196 HOMO is 5 A = -0.386942
197 LUMO is 6 A = 0.592900
198
199 total scf energy = -74.9607024827
200
201 Memory used for integral intermediates: 114844 Bytes
202 Memory used for integral storage: 15931766 Bytes
203 Size of global distributed array: 9800 Bytes
204 Beginning pass 1
205 Begin loop over shells (erep, 1.+2. q.t.)
206 working on shell pair ( 0 0), 20.0% complete
207 working on shell pair ( 1 1), 40.0% complete
208 working on shell pair ( 2 1), 60.0% complete
209 working on shell pair ( 3 0), 80.0% complete
210 working on shell pair ( 3 2), 100.0% complete
211 End of loop over shells
212 Begin third q.t.
213 End of third q.t.
214 Begin fourth q.t.
215 End of fourth q.t.
216 Begin third and fourth q.b.t.
217 working on shell pair ( 0 0), 20.0% complete
218 working on shell pair ( 1 1), 40.0% complete
219 working on shell pair ( 2 1), 60.0% complete
220 working on shell pair ( 3 0), 80.0% complete
221 working on shell pair ( 3 2), 100.0% complete
222 End of third and fourth q.b.t.
223 Done with pass 1
224
225 Largest first order coefficients (unique):
226 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-)
227 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-)
228 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-)
229 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-)
230 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-)
231 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-)
232 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-)
233 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-)
234 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-)
235 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-)
236
237 RHF energy [au]: -74.960702482710
238 MP2 correlation energy [au]: -0.035043444832
239 MP2 energy [au]: -74.995745927541
240
241 D1(MP2) = 0.00619445
242 S2 matrix 1-norm = 0.00705024
243 S2 matrix inf-norm = 0.00612560
244 S2 diagnostic = 0.00213415
245
246 Largest S2 values (unique determinants):
247 1 0.00612560 4 A -> 6 A
248 2 0.00267857 3 A -> 7 A
249 3 0.00092097 2 A -> 6 A
250 4 0.00000367 1 A -> 6 A
251 5 0.00000000 3 A -> 6 A
252 6 -0.00000000 4 A -> 7 A
253 7 -0.00000000 2 A -> 7 A
254 8 0.00000000 1 A -> 7 A
255 9 0.00000000 5 A -> 6 A
256 10 0.00000000 5 A -> 7 A
257
258 D2(MP1) = 0.07895280
259
260 CPHF: iter = 1 rms(P) = 0.0027245993 eps = 0.0000000100
261 CPHF: iter = 2 rms(P) = 0.0001461834 eps = 0.0000000100
262 CPHF: iter = 3 rms(P) = 0.0000006031 eps = 0.0000000100
263 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
264
265 Total MP2 gradient [au]:
266 1 O -0.0000000000 0.0000000000 -0.1043510724
267 2 H -0.0273216636 0.0000000000 0.0521755362
268 3 H 0.0273216636 0.0000000000 0.0521755362
269
270 Beginning displacement 1:
271 Molecule: setting point group to c1
272 Displacement is A in c1. Using point group c1 for displaced molecule.
273 Using symmetric orthogonalization.
274 n(SO): 7
275 Maximum orthogonalization residual = 1.90566
276 Minimum orthogonalization residual = 0.34745
277
278 Entered memgrp based MP2 routine
279 nproc = 1
280 Memory available per node: 32000000 Bytes
281 Static memory used per node: 1736 Bytes
282 Total memory used per node: 25096 Bytes
283 Memory required for one pass: 25096 Bytes
284 Minimum memory required: 9864 Bytes
285 Batch size: 5
286 npass rest nbasis nshell nfuncmax
287 1 0 7 4 4
288 nocc nvir nfzc nfzv
289 5 2 0 0
290
291 SCF::compute: energy accuracy = 1.0000000e-08
292
293 integral intermediate storage = 31876 bytes
294 integral cache = 31967676 bytes
295 nuclear repulsion energy = 9.1192817707
296
297 Using symmetric orthogonalization.
298 n(SO): 7
299 Maximum orthogonalization residual = 1.90566
300 Minimum orthogonalization residual = 0.34745
301 733 integrals
302 iter 1 energy = -74.9611572894 delta = 7.71653e-01
303 733 integrals
304 iter 2 energy = -74.9611807976 delta = 1.99785e-03
305 733 integrals
306 iter 3 energy = -74.9611825474 delta = 6.20428e-04
307 733 integrals
308 iter 4 energy = -74.9611827322 delta = 2.62105e-04
309 733 integrals
310 iter 5 energy = -74.9611827391 delta = 4.57135e-05
311 733 integrals
312 iter 6 energy = -74.9611827392 delta = 6.27469e-06
313 733 integrals
314 iter 7 energy = -74.9611827392 delta = 3.32927e-07
315 733 integrals
316 iter 8 energy = -74.9611827392 delta = 7.82139e-08
317 733 integrals
318 iter 9 energy = -74.9611827392 delta = 1.18953e-08
319
320 HOMO is 5 A = -0.386770
321 LUMO is 6 A = 0.589048
322
323 total scf energy = -74.9611827392
324
325 Memory used for integral intermediates: 114844 Bytes
326 Memory used for integral storage: 15931766 Bytes
327 Size of global distributed array: 9800 Bytes
328 Beginning pass 1
329 Begin loop over shells (erep, 1.+2. q.t.)
330 working on shell pair ( 0 0), 20.0% complete
331 working on shell pair ( 1 1), 40.0% complete
332 working on shell pair ( 2 1), 60.0% complete
333 working on shell pair ( 3 0), 80.0% complete
334 working on shell pair ( 3 2), 100.0% complete
335 End of loop over shells
336 Begin third q.t.
337 End of third q.t.
338 Begin fourth q.t.
339 End of fourth q.t.
340 Begin third and fourth q.b.t.
341 working on shell pair ( 0 0), 20.0% complete
342 working on shell pair ( 1 1), 40.0% complete
343 working on shell pair ( 2 1), 60.0% complete
344 working on shell pair ( 3 0), 80.0% complete
345 working on shell pair ( 3 2), 100.0% complete
346 End of third and fourth q.b.t.
347 Done with pass 1
348
349 Largest first order coefficients (unique):
350 1 -0.05517458 3 A 3 A -> 7 A 7 A (+-+-)
351 2 -0.03237556 4 A 4 A -> 6 A 6 A (+-+-)
352 3 0.03182278 4 A 3 A -> 6 A 7 A (+-+-)
353 4 -0.03077436 3 A 3 A -> 6 A 6 A (+-+-)
354 5 -0.02818283 4 A 4 A -> 7 A 7 A (+-+-)
355 6 -0.02723993 2 A 2 A -> 6 A 6 A (+-+-)
356 7 -0.02400292 3 A 2 A -> 7 A 6 A (+-+-)
357 8 0.02161403 4 A 2 A -> 6 A 6 A (+-+-)
358 9 -0.01974926 5 A 5 A -> 6 A 6 A (+-+-)
359 10 0.01888006 4 A 3 A -> 7 A 6 A (+-+-)
360
361 RHF energy [au]: -74.961182739191
362 MP2 correlation energy [au]: -0.035383937578
363 MP2 energy [au]: -74.996566676769
364
365 D1(MP2) = 0.00628207
366 S2 matrix 1-norm = 0.00717191
367 S2 matrix inf-norm = 0.00629111
368 S2 diagnostic = 0.00216132
369
370 Largest S2 values (unique determinants):
371 1 -0.00621807 4 A -> 6 A
372 2 0.00269175 3 A -> 7 A
373 3 0.00089070 2 A -> 6 A
374 4 0.00007304 4 A -> 7 A
375 5 0.00005960 3 A -> 6 A
376 6 -0.00002655 2 A -> 7 A
377 7 0.00000353 1 A -> 6 A
378 8 -0.00000013 1 A -> 7 A
379 9 -0.00000000 5 A -> 6 A
380 10 0.00000000 5 A -> 7 A
381
382 D2(MP1) = 0.07962200
383
384 CPHF: iter = 1 rms(P) = 0.0027774979 eps = 0.0000000100
385 CPHF: iter = 2 rms(P) = 0.0001528227 eps = 0.0000000100
386 CPHF: iter = 3 rms(P) = 0.0000006708 eps = 0.0000000100
387 CPHF: iter = 4 rms(P) = 0.0000000898 eps = 0.0000000100
388 CPHF: iter = 5 rms(P) = 0.0000000023 eps = 0.0000000100
389
390 Total MP2 gradient [au]:
391 1 O 0.0063068666 -0.0000000000 -0.0985348426
392 2 H -0.0262676998 0.0000000000 0.0516601945
393 3 H 0.0199608332 -0.0000000000 0.0468746480
394
395 Beginning displacement 2:
396 Molecule: setting point group to c1
397 Displacement is A in c1. Using point group c1 for displaced molecule.
398 Using symmetric orthogonalization.
399 n(SO): 7
400 Maximum orthogonalization residual = 1.91085
401 Minimum orthogonalization residual = 0.34563
402
403 Entered memgrp based MP2 routine
404 nproc = 1
405 Memory available per node: 32000000 Bytes
406 Static memory used per node: 1736 Bytes
407 Total memory used per node: 25096 Bytes
408 Memory required for one pass: 25096 Bytes
409 Minimum memory required: 9864 Bytes
410 Batch size: 5
411 npass rest nbasis nshell nfuncmax
412 1 0 7 4 4
413 nocc nvir nfzc nfzv
414 5 2 0 0
415
416 SCF::compute: energy accuracy = 1.0000000e-08
417
418 integral intermediate storage = 31876 bytes
419 integral cache = 31967676 bytes
420 nuclear repulsion energy = 9.1456463235
421
422 Using symmetric orthogonalization.
423 n(SO): 7
424 Maximum orthogonalization residual = 1.91085
425 Minimum orthogonalization residual = 0.34563
426 733 integrals
427 iter 1 energy = -74.9613090322 delta = 7.72581e-01
428 733 integrals
429 iter 2 energy = -74.9613184921 delta = 8.94455e-04
430 733 integrals
431 iter 3 energy = -74.9613190725 delta = 2.45754e-04
432 733 integrals
433 iter 4 energy = -74.9613191251 delta = 9.91454e-05
434 733 integrals
435 iter 5 energy = -74.9613191279 delta = 3.38275e-05
436 733 integrals
437 iter 6 energy = -74.9613191279 delta = 2.53705e-06
438 733 integrals
439 iter 7 energy = -74.9613191279 delta = 1.94550e-07
440 733 integrals
441 iter 8 energy = -74.9613191279 delta = 4.64511e-08
442
443 HOMO is 5 A = -0.387435
444 LUMO is 6 A = 0.592973
445
446 total scf energy = -74.9613191279
447
448 Memory used for integral intermediates: 114844 Bytes
449 Memory used for integral storage: 15931766 Bytes
450 Size of global distributed array: 9800 Bytes
451 Beginning pass 1
452 Begin loop over shells (erep, 1.+2. q.t.)
453 working on shell pair ( 0 0), 20.0% complete
454 working on shell pair ( 1 1), 40.0% complete
455 working on shell pair ( 2 1), 60.0% complete
456 working on shell pair ( 3 0), 80.0% complete
457 working on shell pair ( 3 2), 100.0% complete
458 End of loop over shells
459 Begin third q.t.
460 End of third q.t.
461 Begin fourth q.t.
462 End of fourth q.t.
463 Begin third and fourth q.b.t.
464 working on shell pair ( 0 0), 20.0% complete
465 working on shell pair ( 1 1), 40.0% complete
466 working on shell pair ( 2 1), 60.0% complete
467 working on shell pair ( 3 0), 80.0% complete
468 working on shell pair ( 3 2), 100.0% complete
469 End of third and fourth q.b.t.
470 Done with pass 1
471
472 Largest first order coefficients (unique):
473 1 -0.05512348 3 A 3 A -> 7 A 7 A (+-+-)
474 2 -0.03213588 4 A 4 A -> 6 A 6 A (+-+-)
475 3 -0.03171022 4 A 3 A -> 6 A 7 A (+-+-)
476 4 -0.03044861 3 A 3 A -> 6 A 6 A (+-+-)
477 5 -0.02819908 4 A 4 A -> 7 A 7 A (+-+-)
478 6 -0.02721914 2 A 2 A -> 6 A 6 A (+-+-)
479 7 -0.02396050 3 A 2 A -> 7 A 6 A (+-+-)
480 8 -0.02147654 4 A 2 A -> 6 A 6 A (+-+-)
481 9 -0.01969381 5 A 5 A -> 6 A 6 A (+-+-)
482 10 -0.01873922 4 A 3 A -> 7 A 6 A (+-+-)
483
484 RHF energy [au]: -74.961319127927
485 MP2 correlation energy [au]: -0.035238530842
486 MP2 energy [au]: -74.996557658768
487
488 D1(MP2) = 0.00619476
489 S2 matrix 1-norm = 0.00702054
490 S2 matrix inf-norm = 0.00614689
491 S2 diagnostic = 0.00213615
492
493 Largest S2 values (unique determinants):
494 1 0.00613300 4 A -> 6 A
495 2 0.00269373 3 A -> 7 A
496 3 0.00087242 2 A -> 6 A
497 4 -0.00001389 4 A -> 7 A
498 5 0.00001136 3 A -> 6 A
499 6 -0.00000500 2 A -> 7 A
500 7 0.00000376 1 A -> 6 A
501 8 -0.00000003 1 A -> 7 A
502 9 -0.00000000 5 A -> 6 A
503 10 -0.00000000 5 A -> 7 A
504
505 D2(MP1) = 0.07937198
506
507 CPHF: iter = 1 rms(P) = 0.0027338199 eps = 0.0000000100
508 CPHF: iter = 2 rms(P) = 0.0001528826 eps = 0.0000000100
509 CPHF: iter = 3 rms(P) = 0.0000005890 eps = 0.0000000100
510 CPHF: iter = 4 rms(P) = 0.0000000183 eps = 0.0000000100
511 CPHF: iter = 5 rms(P) = 0.0000000004 eps = 0.0000000100
512
513 Total MP2 gradient [au]:
514 1 O 0.0011954051 0.0000000000 -0.1008020488
515 2 H -0.0274372450 0.0000000000 0.0508590490
516 3 H 0.0262418399 -0.0000000000 0.0499429998
517
518 Beginning displacement 3:
519 Molecule: setting point group to c1
520 Displacement is A in c1. Using point group c1 for displaced molecule.
521 Using symmetric orthogonalization.
522 n(SO): 7
523 Maximum orthogonalization residual = 1.90787
524 Minimum orthogonalization residual = 0.346217
525
526 Entered memgrp based MP2 routine
527 nproc = 1
528 Memory available per node: 32000000 Bytes
529 Static memory used per node: 1736 Bytes
530 Total memory used per node: 25096 Bytes
531 Memory required for one pass: 25096 Bytes
532 Minimum memory required: 9864 Bytes
533 Batch size: 5
534 npass rest nbasis nshell nfuncmax
535 1 0 7 4 4
536 nocc nvir nfzc nfzv
537 5 2 0 0
538
539 SCF::compute: energy accuracy = 1.0000000e-08
540
541 integral intermediate storage = 31876 bytes
542 integral cache = 31967676 bytes
543 nuclear repulsion energy = 9.1353518961
544
545 Using symmetric orthogonalization.
546 n(SO): 7
547 Maximum orthogonalization residual = 1.90787
548 Minimum orthogonalization residual = 0.346217
549 733 integrals
550 iter 1 energy = -74.9609498057 delta = 7.72494e-01
551 733 integrals
552 iter 2 energy = -74.9609797467 delta = 1.60298e-03
553 733 integrals
554 iter 3 energy = -74.9609813657 delta = 4.55474e-04
555 733 integrals
556 iter 4 energy = -74.9609814981 delta = 1.77877e-04
557 733 integrals
558 iter 5 energy = -74.9609815048 delta = 5.47602e-05
559 733 integrals
560 iter 6 energy = -74.9609815048 delta = 1.20937e-06
561 733 integrals
562 iter 7 energy = -74.9609815048 delta = 3.14216e-07
563 733 integrals
564 iter 8 energy = -74.9609815048 delta = 3.04387e-08
565
566 HOMO is 5 A = -0.386903
567 LUMO is 6 A = 0.590659
568
569 total scf energy = -74.9609815048
570
571 Memory used for integral intermediates: 114844 Bytes
572 Memory used for integral storage: 15931766 Bytes
573 Size of global distributed array: 9800 Bytes
574 Beginning pass 1
575 Begin loop over shells (erep, 1.+2. q.t.)
576 working on shell pair ( 0 0), 20.0% complete
577 working on shell pair ( 1 1), 40.0% complete
578 working on shell pair ( 2 1), 60.0% complete
579 working on shell pair ( 3 0), 80.0% complete
580 working on shell pair ( 3 2), 100.0% complete
581 End of loop over shells
582 Begin third q.t.
583 End of third q.t.
584 Begin fourth q.t.
585 End of fourth q.t.
586 Begin third and fourth q.b.t.
587 working on shell pair ( 0 0), 20.0% complete
588 working on shell pair ( 1 1), 40.0% complete
589 working on shell pair ( 2 1), 60.0% complete
590 working on shell pair ( 3 0), 80.0% complete
591 working on shell pair ( 3 2), 100.0% complete
592 End of third and fourth q.b.t.
593 Done with pass 1
594
595 Largest first order coefficients (unique):
596 1 -0.05500299 3 A 3 A -> 7 A 7 A (+-+-)
597 2 -0.03220184 4 A 4 A -> 6 A 6 A (+-+-)
598 3 0.03161612 4 A 3 A -> 6 A 7 A (+-+-)
599 4 -0.03070809 3 A 3 A -> 6 A 6 A (+-+-)
600 5 -0.02810495 4 A 4 A -> 7 A 7 A (+-+-)
601 6 -0.02721089 2 A 2 A -> 6 A 6 A (+-+-)
602 7 -0.02395266 3 A 2 A -> 7 A 6 A (+-+-)
603 8 0.02154554 4 A 2 A -> 6 A 6 A (+-+-)
604 9 -0.01973399 5 A 5 A -> 6 A 6 A (+-+-)
605 10 0.01875048 4 A 3 A -> 7 A 6 A (+-+-)
606
607 RHF energy [au]: -74.960981504825
608 MP2 correlation energy [au]: -0.035250976424
609 MP2 energy [au]: -74.996232481249
610
611 D1(MP2) = 0.00624325
612 S2 matrix 1-norm = 0.00718752
613 S2 matrix inf-norm = 0.00630887
614 S2 diagnostic = 0.00214942
615
616 Largest S2 values (unique determinants):
617 1 -0.00617649 4 A -> 6 A
618 2 0.00268553 3 A -> 7 A
619 3 0.00089836 2 A -> 6 A
620 4 -0.00013238 4 A -> 7 A
621 5 -0.00010907 3 A -> 6 A
622 6 0.00004862 2 A -> 7 A
623 7 0.00000360 1 A -> 6 A
624 8 0.00000025 1 A -> 7 A
625 9 -0.00000000 5 A -> 6 A
626 10 0.00000000 5 A -> 7 A
627
628 D2(MP1) = 0.07955804
629
630 CPHF: iter = 1 rms(P) = 0.0027547515 eps = 0.0000000100
631 CPHF: iter = 2 rms(P) = 0.0001506120 eps = 0.0000000100
632 CPHF: iter = 3 rms(P) = 0.0000008169 eps = 0.0000000100
633 CPHF: iter = 4 rms(P) = 0.0000001341 eps = 0.0000000100
634 CPHF: iter = 5 rms(P) = 0.0000000042 eps = 0.0000000100
635
636 Total MP2 gradient [au]:
637 1 O -0.0116077003 -0.0000000000 -0.1008981930
638 2 H -0.0192111020 0.0000000000 0.0460406481
639 3 H 0.0308188023 0.0000000000 0.0548575449
640
641 Beginning displacement 4:
642 Molecule: setting point group to c1
643 Displacement is A in c1. Using point group c1 for displaced molecule.
644 Using symmetric orthogonalization.
645 n(SO): 7
646 Maximum orthogonalization residual = 1.91516
647 Minimum orthogonalization residual = 0.342216
648
649 Entered memgrp based MP2 routine
650 nproc = 1
651 Memory available per node: 32000000 Bytes
652 Static memory used per node: 1736 Bytes
653 Total memory used per node: 25096 Bytes
654 Memory required for one pass: 25096 Bytes
655 Minimum memory required: 9864 Bytes
656 Batch size: 5
657 npass rest nbasis nshell nfuncmax
658 1 0 7 4 4
659 nocc nvir nfzc nfzv
660 5 2 0 0
661
662 SCF::compute: energy accuracy = 1.0000000e-08
663
664 integral intermediate storage = 31876 bytes
665 integral cache = 31967676 bytes
666 nuclear repulsion energy = 9.1953923585
667
668 Using symmetric orthogonalization.
669 n(SO): 7
670 Maximum orthogonalization residual = 1.91516
671 Minimum orthogonalization residual = 0.342216
672 733 integrals
673 iter 1 energy = -74.9600436846 delta = 7.73185e-01
674 733 integrals
675 iter 2 energy = -74.9600934789 delta = 3.15252e-03
676 733 integrals
677 iter 3 energy = -74.9600978373 delta = 1.02987e-03
678 733 integrals
679 iter 4 energy = -74.9600983327 delta = 4.40505e-04
680 733 integrals
681 iter 5 energy = -74.9600983488 delta = 6.91694e-05
682 733 integrals
683 iter 6 energy = -74.9600983491 delta = 9.29433e-06
684 733 integrals
685 iter 7 energy = -74.9600983491 delta = 2.30189e-07
686 733 integrals
687 iter 8 energy = -74.9600983491 delta = 7.06485e-08
688 733 integrals
689 iter 9 energy = -74.9600983491 delta = 1.02722e-08
690
691 HOMO is 5 A = -0.387129
692 LUMO is 6 A = 0.596674
693
694 total scf energy = -74.9600983491
695
696 Memory used for integral intermediates: 114844 Bytes
697 Memory used for integral storage: 15931766 Bytes
698 Size of global distributed array: 9800 Bytes
699 Beginning pass 1
700 Begin loop over shells (erep, 1.+2. q.t.)
701 working on shell pair ( 0 0), 20.0% complete
702 working on shell pair ( 1 1), 40.0% complete
703 working on shell pair ( 2 1), 60.0% complete
704 working on shell pair ( 3 0), 80.0% complete
705 working on shell pair ( 3 2), 100.0% complete
706 End of loop over shells
707 Begin third q.t.
708 End of third q.t.
709 Begin fourth q.t.
710 End of fourth q.t.
711 Begin third and fourth q.b.t.
712 working on shell pair ( 0 0), 20.0% complete
713 working on shell pair ( 1 1), 40.0% complete
714 working on shell pair ( 2 1), 60.0% complete
715 working on shell pair ( 3 0), 80.0% complete
716 working on shell pair ( 3 2), 100.0% complete
717 End of third and fourth q.b.t.
718 Done with pass 1
719
720 Largest first order coefficients (unique):
721 1 -0.05443507 3 A 3 A -> 7 A 7 A (+-+-)
722 2 -0.03137781 4 A 4 A -> 6 A 6 A (+-+-)
723 3 -0.03094768 4 A 3 A -> 6 A 7 A (+-+-)
724 4 -0.03039188 3 A 3 A -> 6 A 6 A (+-+-)
725 5 -0.02784208 4 A 4 A -> 7 A 7 A (+-+-)
726 6 -0.02716229 2 A 2 A -> 6 A 6 A (+-+-)
727 7 -0.02392613 3 A 2 A -> 7 A 6 A (+-+-)
728 8 -0.02142711 4 A 2 A -> 6 A 6 A (+-+-)
729 9 -0.01972372 5 A 5 A -> 6 A 6 A (+-+-)
730 10 -0.01845887 4 A 3 A -> 7 A 6 A (+-+-)
731
732 RHF energy [au]: -74.960098349127
733 MP2 correlation energy [au]: -0.034706822664
734 MP2 energy [au]: -74.994805171791
735
736 D1(MP2) = 0.00610832
737 S2 matrix 1-norm = 0.00704759
738 S2 matrix inf-norm = 0.00610399
739 S2 diagnostic = 0.00210740
740
741 Largest S2 values (unique determinants):
742 1 0.00603349 4 A -> 6 A
743 2 0.00266399 3 A -> 7 A
744 3 0.00094978 2 A -> 6 A
745 4 0.00007050 4 A -> 7 A
746 5 -0.00006050 3 A -> 6 A
747 6 0.00002724 2 A -> 7 A
748 7 0.00000381 1 A -> 6 A
749 8 0.00000014 1 A -> 7 A
750 9 -0.00000000 5 A -> 6 A
751 10 0.00000000 5 A -> 7 A
752
753 D2(MP1) = 0.07845047
754
755 CPHF: iter = 1 rms(P) = 0.0026727682 eps = 0.0000000100
756 CPHF: iter = 2 rms(P) = 0.0001398540 eps = 0.0000000100
757 CPHF: iter = 3 rms(P) = 0.0000006774 eps = 0.0000000100
758 CPHF: iter = 4 rms(P) = 0.0000000865 eps = 0.0000000100
759 CPHF: iter = 5 rms(P) = 0.0000000022 eps = 0.0000000100
760
761 Total MP2 gradient [au]:
762 1 O -0.0065986125 0.0000000000 -0.1103644451
763 2 H -0.0283815680 -0.0000000000 0.0526793479
764 3 H 0.0349801805 0.0000000000 0.0576850971
765
766 Beginning displacement 5:
767 Molecule: setting point group to c1
768 Displacement is A in c1. Using point group c1 for displaced molecule.
769 Using symmetric orthogonalization.
770 n(SO): 7
771 Maximum orthogonalization residual = 1.90992
772 Minimum orthogonalization residual = 0.344173
773
774 Entered memgrp based MP2 routine
775 nproc = 1
776 Memory available per node: 32000000 Bytes
777 Static memory used per node: 1736 Bytes
778 Total memory used per node: 25096 Bytes
779 Memory required for one pass: 25096 Bytes
780 Minimum memory required: 9864 Bytes
781 Batch size: 5
782 npass rest nbasis nshell nfuncmax
783 1 0 7 4 4
784 nocc nvir nfzc nfzv
785 5 2 0 0
786
787 SCF::compute: energy accuracy = 1.0000000e-08
788
789 integral intermediate storage = 31876 bytes
790 integral cache = 31967676 bytes
791 nuclear repulsion energy = 9.1683344701
792
793 Using symmetric orthogonalization.
794 n(SO): 7
795 Maximum orthogonalization residual = 1.90992
796 Minimum orthogonalization residual = 0.344173
797 733 integrals
798 iter 1 energy = -74.9600379439 delta = 7.71752e-01
799 733 integrals
800 iter 2 energy = -74.9600476871 delta = 9.04870e-04
801 733 integrals
802 iter 3 energy = -74.9600482689 delta = 2.45352e-04
803 733 integrals
804 iter 4 energy = -74.9600483202 delta = 9.75308e-05
805 733 integrals
806 iter 5 energy = -74.9600483230 delta = 3.35876e-05
807 733 integrals
808 iter 6 energy = -74.9600483230 delta = 2.51925e-06
809 733 integrals
810 iter 7 energy = -74.9600483230 delta = 2.00262e-07
811 732 integrals
812 iter 8 energy = -74.9600483231 delta = 4.52742e-08
813
814 HOMO is 5 A = -0.386437
815 LUMO is 6 A = 0.592764
816
817 total scf energy = -74.9600483231
818
819 Memory used for integral intermediates: 114844 Bytes
820 Memory used for integral storage: 15931766 Bytes
821 Size of global distributed array: 9800 Bytes
822 Beginning pass 1
823 Begin loop over shells (erep, 1.+2. q.t.)
824 working on shell pair ( 0 0), 20.0% complete
825 working on shell pair ( 1 1), 40.0% complete
826 working on shell pair ( 2 1), 60.0% complete
827 working on shell pair ( 3 0), 80.0% complete
828 working on shell pair ( 3 2), 100.0% complete
829 End of loop over shells
830 Begin third q.t.
831 End of third q.t.
832 Begin fourth q.t.
833 End of fourth q.t.
834 Begin third and fourth q.b.t.
835 working on shell pair ( 0 0), 20.0% complete
836 working on shell pair ( 1 1), 40.0% complete
837 working on shell pair ( 2 1), 60.0% complete
838 working on shell pair ( 3 0), 80.0% complete
839 working on shell pair ( 3 2), 100.0% complete
840 End of third and fourth q.b.t.
841 Done with pass 1
842
843 Largest first order coefficients (unique):
844 1 -0.05451771 3 A 3 A -> 7 A 7 A (+-+-)
845 2 -0.03159761 4 A 4 A -> 6 A 6 A (+-+-)
846 3 0.03109356 4 A 3 A -> 6 A 7 A (+-+-)
847 4 -0.03069199 3 A 3 A -> 6 A 6 A (+-+-)
848 5 -0.02784050 4 A 4 A -> 7 A 7 A (+-+-)
849 6 -0.02719522 2 A 2 A -> 6 A 6 A (+-+-)
850 7 -0.02399692 3 A 2 A -> 7 A 6 A (+-+-)
851 8 0.02158364 4 A 2 A -> 6 A 6 A (+-+-)
852 9 -0.01978501 5 A 5 A -> 6 A 6 A (+-+-)
853 10 0.01863092 4 A 3 A -> 7 A 6 A (+-+-)
854
855 RHF energy [au]: -74.960048323065
856 MP2 correlation energy [au]: -0.034852987774
857 MP2 energy [au]: -74.994901310839
858
859 D1(MP2) = 0.00619547
860 S2 matrix 1-norm = 0.00710315
861 S2 matrix inf-norm = 0.00613226
862 S2 diagnostic = 0.00213269
863
864 Largest S2 values (unique determinants):
865 1 -0.00611918 4 A -> 6 A
866 2 0.00266454 3 A -> 7 A
867 3 0.00096918 2 A -> 6 A
868 4 -0.00001308 4 A -> 7 A
869 5 -0.00001121 3 A -> 6 A
870 6 0.00000510 2 A -> 7 A
871 7 0.00000358 1 A -> 6 A
872 8 0.00000003 1 A -> 7 A
873 9 -0.00000000 5 A -> 6 A
874 10 -0.00000000 5 A -> 7 A
875
876 D2(MP1) = 0.07854525
877
878 CPHF: iter = 1 rms(P) = 0.0027162117 eps = 0.0000000100
879 CPHF: iter = 2 rms(P) = 0.0001396492 eps = 0.0000000100
880 CPHF: iter = 3 rms(P) = 0.0000006221 eps = 0.0000000100
881 CPHF: iter = 4 rms(P) = 0.0000000185 eps = 0.0000000100
882 CPHF: iter = 5 rms(P) = 0.0000000004 eps = 0.0000000100
883
884 Total MP2 gradient [au]:
885 1 O -0.0012265739 -0.0000000000 -0.1078367781
886 2 H -0.0271913887 -0.0000000000 0.0534577721
887 3 H 0.0284179626 0.0000000000 0.0543790060
888
889 Beginning displacement 6:
890 Molecule: setting point group to c1
891 Displacement is A in c1. Using point group c1 for displaced molecule.
892 Using symmetric orthogonalization.
893 n(SO): 7
894 Maximum orthogonalization residual = 1.91298
895 Minimum orthogonalization residual = 0.343196
896
897 Entered memgrp based MP2 routine
898 nproc = 1
899 Memory available per node: 32000000 Bytes
900 Static memory used per node: 1736 Bytes
901 Total memory used per node: 25096 Bytes
902 Memory required for one pass: 25096 Bytes
903 Minimum memory required: 9864 Bytes
904 Batch size: 5
905 npass rest nbasis nshell nfuncmax
906 1 0 7 4 4
907 nocc nvir nfzc nfzv
908 5 2 0 0
909
910 SCF::compute: energy accuracy = 1.0000000e-08
911
912 integral intermediate storage = 31876 bytes
913 integral cache = 31967676 bytes
914 nuclear repulsion energy = 9.1794144756
915
916 Using symmetric orthogonalization.
917 n(SO): 7
918 Maximum orthogonalization residual = 1.91298
919 Minimum orthogonalization residual = 0.343196
920 733 integrals
921 iter 1 energy = -74.9602230670 delta = 7.71869e-01
922 733 integrals
923 iter 2 energy = -74.9602533433 delta = 1.60962e-03
924 733 integrals
925 iter 3 energy = -74.9602549552 delta = 4.53679e-04
926 733 integrals
927 iter 4 energy = -74.9602550854 delta = 1.76744e-04
928 733 integrals
929 iter 5 energy = -74.9602550918 delta = 5.39092e-05
930 733 integrals
931 iter 6 energy = -74.9602550918 delta = 1.35415e-06
932 733 integrals
933 iter 7 energy = -74.9602550918 delta = 2.33443e-07
934 733 integrals
935 iter 8 energy = -74.9602550918 delta = 3.05434e-08
936
937 HOMO is 5 A = -0.386997
938 LUMO is 6 A = 0.594818
939
940 total scf energy = -74.9602550918
941
942 Memory used for integral intermediates: 114844 Bytes
943 Memory used for integral storage: 15931766 Bytes
944 Size of global distributed array: 9800 Bytes
945 Beginning pass 1
946 Begin loop over shells (erep, 1.+2. q.t.)
947 working on shell pair ( 0 0), 20.0% complete
948 working on shell pair ( 1 1), 40.0% complete
949 working on shell pair ( 2 1), 60.0% complete
950 working on shell pair ( 3 0), 80.0% complete
951 working on shell pair ( 3 2), 100.0% complete
952 End of loop over shells
953 Begin third q.t.
954 End of third q.t.
955 Begin fourth q.t.
956 End of fourth q.t.
957 Begin third and fourth q.b.t.
958 working on shell pair ( 0 0), 20.0% complete
959 working on shell pair ( 1 1), 40.0% complete
960 working on shell pair ( 2 1), 60.0% complete
961 working on shell pair ( 3 0), 80.0% complete
962 working on shell pair ( 3 2), 100.0% complete
963 End of third and fourth q.b.t.
964 Done with pass 1
965
966 Largest first order coefficients (unique):
967 1 -0.05453540 3 A 3 A -> 7 A 7 A (+-+-)
968 2 -0.03159883 4 A 4 A -> 6 A 6 A (+-+-)
969 3 -0.03107390 4 A 3 A -> 6 A 7 A (+-+-)
970 4 -0.03052350 3 A 3 A -> 6 A 6 A (+-+-)
971 5 -0.02788166 4 A 4 A -> 7 A 7 A (+-+-)
972 6 -0.02716588 2 A 2 A -> 6 A 6 A (+-+-)
973 7 -0.02391460 3 A 2 A -> 7 A 6 A (+-+-)
974 8 -0.02145435 4 A 2 A -> 6 A 6 A (+-+-)
975 9 -0.01972940 5 A 5 A -> 6 A 6 A (+-+-)
976 10 -0.01850941 4 A 3 A -> 7 A 6 A (+-+-)
977
978 RHF energy [au]: -74.960255091839
979 MP2 correlation energy [au]: -0.034840087300
980 MP2 energy [au]: -74.995095179139
981
982 D1(MP2) = 0.00614808
983 S2 matrix 1-norm = 0.00712818
984 S2 matrix inf-norm = 0.00620295
985 S2 diagnostic = 0.00211951
986
987 Largest S2 values (unique determinants):
988 1 0.00607392 4 A -> 6 A
989 2 0.00266730 3 A -> 7 A
990 3 0.00094071 2 A -> 6 A
991 4 -0.00012904 4 A -> 7 A
992 5 0.00010982 3 A -> 6 A
993 6 -0.00004941 2 A -> 7 A
994 7 0.00000373 1 A -> 6 A
995 8 -0.00000026 1 A -> 7 A
996 9 -0.00000000 5 A -> 6 A
997 10 0.00000000 5 A -> 7 A
998
999 D2(MP1) = 0.07883536
1000
1001 CPHF: iter = 1 rms(P) = 0.0026955223 eps = 0.0000000100
1002 CPHF: iter = 2 rms(P) = 0.0001421431 eps = 0.0000000100
1003 CPHF: iter = 3 rms(P) = 0.0000008155 eps = 0.0000000100
1004 CPHF: iter = 4 rms(P) = 0.0000001330 eps = 0.0000000100
1005 CPHF: iter = 5 rms(P) = 0.0000000040 eps = 0.0000000100
1006
1007 Total MP2 gradient [au]:
1008 1 O 0.0119306297 0.0000000000 -0.1081096154
1009 2 H -0.0357772511 -0.0000000000 0.0585759594
1010 3 H 0.0238466213 -0.0000000000 0.0495336560
1011 The external rank is 6
1012
1013 Frequencies (cm-1; negative is imaginary):
1014 A
1015 1 4683.85
1016 2 4345.91
1017 3 1819.07
1018
1019 THERMODYNAMIC ANALYSIS:
1020
1021 Contributions to the nonelectronic enthalpy at 298.15 K:
1022 kJ/mol kcal/mol
1023 E0vib = 64.8904 15.5092
1024 Evib(T) = 0.0034 0.0008
1025 Erot(T) = 3.7185 0.8887
1026 Etrans(T) = 3.7185 0.8887
1027 PV(T) = 2.4790 0.5925
1028 Total nonelectronic enthalpy:
1029 H_nonel(T) = 74.8096 17.8799
1030
1031 Contributions to the entropy at 298.15 K and 1.0 atm:
1032 J/(mol*K) cal/(mol*K)
1033 S_trans(T,P) = 144.8020 34.6085
1034 S_rot(T) = 49.3405 11.7927
1035 S_vib(T) = 0.0125 0.0030
1036 S_el = 0.0000 0.0000
1037 Total entropy:
1038 S_total(T,P) = 194.1550 46.4042
1039
1040 Various data used for thermodynamic analysis:
1041
1042 Nonlinear molecule
1043 Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837
1044 Point group: c1
1045 Order of point group: 1
1046 Rotational symmetry number: 1
1047 Rotational temperatures (K): 44.1373, 19.5780, 13.5622
1048 Electronic degeneracy: 1
1049
1050 MBPT2:
1051 Function Parameters:
1052 value_accuracy = 7.516419e-07 (1.000000e-06)
1053 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1054 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1055
1056 Molecular Coordinates:
1057 IntMolecularCoor Parameters:
1058 update_bmat = no
1059 scale_bonds = 1
1060 scale_bends = 1
1061 scale_tors = 1
1062 scale_outs = 1
1063 symmetry_tolerance = 1.000000e-05
1064 simple_tolerance = 1.000000e-03
1065 coordinate_tolerance = 1.000000e-07
1066 have_fixed_values = 0
1067 max_update_steps = 100
1068 max_update_disp = 0.500000
1069 have_fixed_values = 0
1070
1071 Molecular formula: H2O
1072 molecule<Molecule>: (
1073 symmetry = c1
1074 unit = "angstrom"
1075 { n atoms geometry }={
1076 1 O [ 0.0000000000 0.0000000000 0.3693729440]
1077 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1078 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1079 }
1080 )
1081 Atomic Masses:
1082 15.99491 1.00783 1.00783
1083
1084 Bonds:
1085 STRE s1 0.96000 1 2 O-H
1086 STRE s2 0.96000 1 3 O-H
1087 Bends:
1088 BEND b1 109.50000 2 1 3 H-O-H
1089
1090 SymmMolecularCoor Parameters:
1091 change_coordinates = no
1092 transform_hessian = yes
1093 max_kappa2 = 10.000000
1094
1095 GaussianBasisSet:
1096 nbasis = 7
1097 nshell = 4
1098 nprim = 12
1099 name = "STO-3G"
1100 Reference Wavefunction:
1101 Function Parameters:
1102 value_accuracy = 7.516419e-09 (1.000000e-08)
1103 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1104 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1105
1106 Molecule:
1107 Molecular formula: H2O
1108 molecule<Molecule>: (
1109 symmetry = c1
1110 unit = "angstrom"
1111 { n atoms geometry }={
1112 1 O [ 0.0000000000 0.0000000000 0.3693729440]
1113 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
1114 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
1115 }
1116 )
1117 Atomic Masses:
1118 15.99491 1.00783 1.00783
1119
1120 GaussianBasisSet:
1121 nbasis = 7
1122 nshell = 4
1123 nprim = 12
1124 name = "STO-3G"
1125 SCF Parameters:
1126 maxiter = 40
1127 density_reset_frequency = 10
1128 level_shift = 0.000000
1129
1130 CLSCF Parameters:
1131 charge = 0
1132 ndocc = 5
1133 docc = [ 5 ]
1134
1135
1136 The following keywords in "h2ofrq_mp200sto3gc1frq.in" were ignored:
1137 mpqc:mole:reference:guess_wavefunction:multiplicity
1138 mpqc:mole:reference:multiplicity
1139
1140 CPU Wall
1141mpqc: 0.80 0.87
1142 calc: 0.04 0.05
1143 mp2-mem: 0.04 0.05
1144 mp2 passes: 0.01 0.01
1145 3. q.t.: 0.00 0.00
1146 4. q.t.: 0.00 0.00
1147 compute ecorr: 0.00 0.00
1148 divide (ia|jb)'s: 0.00 0.00
1149 erep+1.qt+2.qt: 0.01 0.01
1150 vector: 0.03 0.04
1151 density: 0.00 0.00
1152 evals: 0.00 0.00
1153 extrap: 0.00 0.00
1154 fock: 0.01 0.00
1155 accum: 0.00 0.00
1156 ao_gmat: 0.00 0.00
1157 start thread: 0.00 0.00
1158 stop thread: 0.00 0.00
1159 init pmax: 0.00 0.00
1160 local data: 0.00 0.00
1161 setup: 0.00 0.00
1162 sum: 0.00 0.00
1163 symm: 0.01 0.00
1164 vector: 0.01 0.02
1165 density: 0.00 0.00
1166 evals: 0.01 0.00
1167 extrap: 0.00 0.00
1168 fock: 0.00 0.01
1169 accum: 0.00 0.00
1170 ao_gmat: 0.00 0.01
1171 start thread: 0.00 0.00
1172 stop thread: 0.00 0.00
1173 init pmax: 0.00 0.00
1174 local data: 0.00 0.00
1175 setup: 0.00 0.00
1176 sum: 0.00 0.00
1177 symm: 0.00 0.00
1178 hessian: 0.62 0.67
1179 mp2-mem: 0.61 0.66
1180 Laj: 0.04 0.05
1181 make_gmat for Laj: 0.02 0.03
1182 gmat: 0.02 0.03
1183 Pab and Wab: 0.00 0.00
1184 Pkj and Wkj: 0.02 0.01
1185 make_gmat for Wkj: 0.00 0.00
1186 gmat: 0.00 0.00
1187 cphf: 0.03 0.03
1188 gmat: 0.02 0.01
1189 hcore contrib.: 0.04 0.03
1190 mp2 passes: 0.08 0.11
1191 1. q.b.t.: 0.00 0.00
1192 2. q.b.t.: 0.00 0.00
1193 3. q.t.: 0.00 0.00
1194 3.qbt+4.qbt+non-sep contrib.: 0.03 0.06
1195 4. q.t.: 0.00 0.00
1196 Pab and Wab: 0.00 0.00
1197 Pkj and Wkj: 0.00 0.00
1198 Waj and Laj: 0.00 0.00
1199 compute ecorr: 0.00 0.00
1200 divide (ia|jb)'s: 0.00 0.00
1201 erep+1.qt+2.qt: 0.05 0.05
1202 overlap contrib.: 0.00 0.01
1203 sep 2PDM contrib.: 0.01 0.05
1204 vector: 0.16 0.17
1205 density: 0.01 0.01
1206 evals: 0.01 0.01
1207 extrap: 0.01 0.02
1208 fock: 0.04 0.05
1209 accum: 0.00 0.00
1210 ao_gmat: 0.02 0.04
1211 start thread: 0.02 0.03
1212 stop thread: 0.00 0.00
1213 init pmax: 0.00 0.00
1214 local data: 0.00 0.00
1215 setup: 0.00 0.00
1216 sum: 0.00 0.00
1217 symm: 0.02 0.01
1218 input: 0.13 0.13
1219
1220 End Time: Sat Apr 6 13:35:18 2002
1221
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