source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/h2ofrq_mp200sto3gc2voptfrq.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 61.8 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 13:35:20 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_mp200sto3gc2voptfrq
43 restart_file = h2ofrq_mp200sto3gc2voptfrq.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 3 A -> 6 A
304 6 0.00000000 2 A -> 7 A
305 7 0.00000000 4 A -> 7 A
306 8 -0.00000000 1 A -> 7 A
307 9 -0.00000000 5 A -> 7 A
308 10 -0.00000000 5 A -> 6 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 3 A -> 6 A
441 7 -0.00000000 2 A -> 7 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 = 2.81282e-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 2 A -> 7 A
577 7 -0.00000000 3 A -> 6 A
578 8 0.00000000 1 A -> 7 A
579 9 -0.00000000 5 A -> 7 A
580 10 0.00000000 5 A -> 6 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]: -74.964482478210
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 4 A -> 7 A
710 6 0.00000000 3 A -> 6 A
711 7 0.00000000 2 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 6 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 A1 in c2v. 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 = 1.40051e-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]: -74.964482478211
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 3 A -> 6 A
838 6 -0.00000000 4 A -> 7 A
839 7 0.00000000 2 A -> 7 A
840 8 0.00000000 1 A -> 7 A
841 9 0.00000000 5 A -> 7 A
842 10 -0.00000000 5 A -> 6 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 A1 in c2v. Using point group c1 for displaced molecule.
859 Using symmetric orthogonalization.
860 n(SO): 7
861 Maximum orthogonalization residual = 1.88071
862 Minimum orthogonalization residual = 0.381956
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 = 8.6643981869
882
883 Using symmetric orthogonalization.
884 n(SO): 7
885 Maximum orthogonalization residual = 1.88071
886 Minimum orthogonalization residual = 0.381956
887 733 integrals
888 iter 1 energy = -74.9640159329 delta = 7.78048e-01
889 733 integrals
890 iter 2 energy = -74.9640301603 delta = 1.67039e-03
891 733 integrals
892 iter 3 energy = -74.9640311500 delta = 4.34112e-04
893 733 integrals
894 iter 4 energy = -74.9640312529 delta = 1.82410e-04
895 733 integrals
896 iter 5 energy = -74.9640312587 delta = 3.37620e-05
897 733 integrals
898 iter 6 energy = -74.9640312592 delta = 1.32138e-05
899 733 integrals
900 iter 7 energy = -74.9640312592 delta = 1.30073e-09
901
902 HOMO is 5 A = -0.393181
903 LUMO is 6 A = 0.559287
904
905 total scf energy = -74.9640312592
906
907 Memory used for integral intermediates: 114844 Bytes
908 Memory used for integral storage: 15931766 Bytes
909 Size of global distributed array: 9800 Bytes
910 Beginning pass 1
911 Begin loop over shells (erep, 1.+2. q.t.)
912 working on shell pair ( 0 0), 20.0% complete
913 working on shell pair ( 1 1), 40.0% complete
914 working on shell pair ( 2 1), 60.0% complete
915 working on shell pair ( 3 0), 80.0% complete
916 working on shell pair ( 3 2), 100.0% complete
917 End of loop over shells
918 Begin third q.t.
919 End of third q.t.
920 Begin fourth q.t.
921 End of fourth q.t.
922 Begin third and fourth q.b.t.
923 working on shell pair ( 0 0), 20.0% complete
924 working on shell pair ( 1 1), 40.0% complete
925 working on shell pair ( 2 1), 60.0% complete
926 working on shell pair ( 3 0), 80.0% complete
927 working on shell pair ( 3 2), 100.0% complete
928 End of third and fourth q.b.t.
929 Done with pass 1
930
931 Largest first order coefficients (unique):
932 1 -0.06411130 3 A 3 A -> 7 A 7 A (+-+-)
933 2 -0.04161053 4 A 4 A -> 6 A 6 A (+-+-)
934 3 -0.04081493 4 A 3 A -> 6 A 7 A (+-+-)
935 4 -0.03238074 4 A 4 A -> 7 A 7 A (+-+-)
936 5 -0.02991942 3 A 3 A -> 6 A 6 A (+-+-)
937 6 -0.02775659 2 A 2 A -> 6 A 6 A (+-+-)
938 7 0.02392133 3 A 2 A -> 7 A 6 A (+-+-)
939 8 -0.02114401 4 A 3 A -> 7 A 6 A (+-+-)
940 9 0.02091058 4 A 2 A -> 6 A 6 A (+-+-)
941 10 0.01967092 4 A 3 A -> 7 A 6 A (++++)
942
943 RHF energy [au]: -74.964031259189
944 MP2 correlation energy [au]: -0.042068621815
945 MP2 energy [au]: -75.006099881005
946
947 D1(MP2) = 0.00694154
948 S2 matrix 1-norm = 0.00728083
949 S2 matrix inf-norm = 0.00693305
950 S2 diagnostic = 0.00244076
951
952 Largest S2 values (unique determinants):
953 1 -0.00693305 4 A -> 6 A
954 2 -0.00337464 3 A -> 7 A
955 3 -0.00034319 2 A -> 6 A
956 4 -0.00000460 1 A -> 6 A
957 5 0.00000000 3 A -> 6 A
958 6 -0.00000000 4 A -> 7 A
959 7 -0.00000000 2 A -> 7 A
960 8 -0.00000000 5 A -> 6 A
961 9 0.00000000 5 A -> 7 A
962 10 0.00000000 1 A -> 7 A
963
964 D2(MP1) = 0.09186188
965
966 CPHF: iter = 1 rms(P) = 0.0034001520 eps = 0.0000000100
967 CPHF: iter = 2 rms(P) = 0.0003800715 eps = 0.0000000100
968 CPHF: iter = 3 rms(P) = 0.0000000106 eps = 0.0000000100
969 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
970
971 Total MP2 gradient [au]:
972 1 O -0.0000000000 -0.0000000000 0.0051631082
973 2 H 0.0034928341 0.0000000000 -0.0025815541
974 3 H -0.0034928341 -0.0000000000 -0.0025815541
975
976 Beginning displacement 2:
977 Molecule: setting point group to c1
978 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
979 Using symmetric orthogonalization.
980 n(SO): 7
981 Maximum orthogonalization residual = 1.8853
982 Minimum orthogonalization residual = 0.38086
983
984 Entered memgrp based MP2 routine
985 nproc = 1
986 Memory available per node: 32000000 Bytes
987 Static memory used per node: 1736 Bytes
988 Total memory used per node: 25096 Bytes
989 Memory required for one pass: 25096 Bytes
990 Minimum memory required: 9864 Bytes
991 Batch size: 5
992 npass rest nbasis nshell nfuncmax
993 1 0 7 4 4
994 nocc nvir nfzc nfzv
995 5 2 0 0
996
997 SCF::compute: energy accuracy = 1.0000000e-08
998
999 integral intermediate storage = 31876 bytes
1000 integral cache = 31967676 bytes
1001 nuclear repulsion energy = 8.6814753346
1002
1003 Using symmetric orthogonalization.
1004 n(SO): 7
1005 Maximum orthogonalization residual = 1.8853
1006 Minimum orthogonalization residual = 0.38086
1007 733 integrals
1008 iter 1 energy = -74.9640853369 delta = 7.78814e-01
1009 733 integrals
1010 iter 2 energy = -74.9640904684 delta = 7.14122e-04
1011 733 integrals
1012 iter 3 energy = -74.9640913252 delta = 3.54544e-04
1013 733 integrals
1014 iter 4 energy = -74.9640914466 delta = 1.96988e-04
1015 733 integrals
1016 iter 5 energy = -74.9640914475 delta = 1.92772e-05
1017 733 integrals
1018 iter 6 energy = -74.9640914475 delta = 1.68549e-06
1019
1020 HOMO is 5 A = -0.393602
1021 LUMO is 6 A = 0.561733
1022
1023 total scf energy = -74.9640914475
1024
1025 Memory used for integral intermediates: 114844 Bytes
1026 Memory used for integral storage: 15931766 Bytes
1027 Size of global distributed array: 9800 Bytes
1028 Beginning pass 1
1029 Begin loop over shells (erep, 1.+2. q.t.)
1030 working on shell pair ( 0 0), 20.0% complete
1031 working on shell pair ( 1 1), 40.0% complete
1032 working on shell pair ( 2 1), 60.0% complete
1033 working on shell pair ( 3 0), 80.0% complete
1034 working on shell pair ( 3 2), 100.0% complete
1035 End of loop over shells
1036 Begin third q.t.
1037 End of third q.t.
1038 Begin fourth q.t.
1039 End of fourth q.t.
1040 Begin third and fourth q.b.t.
1041 working on shell pair ( 0 0), 20.0% complete
1042 working on shell pair ( 1 1), 40.0% complete
1043 working on shell pair ( 2 1), 60.0% complete
1044 working on shell pair ( 3 0), 80.0% complete
1045 working on shell pair ( 3 2), 100.0% complete
1046 End of third and fourth q.b.t.
1047 Done with pass 1
1048
1049 Largest first order coefficients (unique):
1050 1 -0.06415110 3 A 3 A -> 7 A 7 A (+-+-)
1051 2 -0.04150865 4 A 4 A -> 6 A 6 A (+-+-)
1052 3 -0.04078095 4 A 3 A -> 6 A 7 A (+-+-)
1053 4 -0.03240758 4 A 4 A -> 7 A 7 A (+-+-)
1054 5 -0.02964019 3 A 3 A -> 6 A 6 A (+-+-)
1055 6 -0.02775463 2 A 2 A -> 6 A 6 A (+-+-)
1056 7 0.02389203 3 A 2 A -> 7 A 6 A (+-+-)
1057 8 -0.02099365 4 A 3 A -> 7 A 6 A (+-+-)
1058 9 0.02078419 4 A 2 A -> 6 A 6 A (+-+-)
1059 10 0.01978730 4 A 3 A -> 7 A 6 A (++++)
1060
1061 RHF energy [au]: -74.964091447549
1062 MP2 correlation energy [au]: -0.042019806133
1063 MP2 energy [au]: -75.006111253682
1064
1065 D1(MP2) = 0.00687733
1066 S2 matrix 1-norm = 0.00724214
1067 S2 matrix inf-norm = 0.00686736
1068 S2 diagnostic = 0.00242778
1069
1070 Largest S2 values (unique determinants):
1071 1 -0.00686736 4 A -> 6 A
1072 2 -0.00341227 3 A -> 7 A
1073 3 -0.00037001 2 A -> 6 A
1074 4 -0.00000477 1 A -> 6 A
1075 5 0.00000000 3 A -> 6 A
1076 6 -0.00000000 4 A -> 7 A
1077 7 0.00000000 2 A -> 7 A
1078 8 -0.00000000 5 A -> 6 A
1079 9 0.00000000 5 A -> 7 A
1080 10 0.00000000 1 A -> 7 A
1081
1082 D2(MP1) = 0.09182315
1083
1084 CPHF: iter = 1 rms(P) = 0.0033634987 eps = 0.0000000100
1085 CPHF: iter = 2 rms(P) = 0.0003816839 eps = 0.0000000100
1086 CPHF: iter = 3 rms(P) = 0.0000000249 eps = 0.0000000100
1087 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
1088
1089 Total MP2 gradient [au]:
1090 1 O -0.0000000000 -0.0000000000 0.0049379685
1091 2 H 0.0006644110 0.0000000000 -0.0024689843
1092 3 H -0.0006644110 -0.0000000000 -0.0024689843
1093
1094 Beginning displacement 3:
1095 Molecule: setting point group to c1
1096 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
1097 Using symmetric orthogonalization.
1098 n(SO): 7
1099 Maximum orthogonalization residual = 1.89173
1100 Minimum orthogonalization residual = 0.376208
1101
1102 Entered memgrp based MP2 routine
1103 nproc = 1
1104 Memory available per node: 32000000 Bytes
1105 Static memory used per node: 1736 Bytes
1106 Total memory used per node: 25096 Bytes
1107 Memory required for one pass: 25096 Bytes
1108 Minimum memory required: 9864 Bytes
1109 Batch size: 5
1110 npass rest nbasis nshell nfuncmax
1111 1 0 7 4 4
1112 nocc nvir nfzc nfzv
1113 5 2 0 0
1114
1115 SCF::compute: energy accuracy = 1.0000000e-08
1116
1117 integral intermediate storage = 31876 bytes
1118 integral cache = 31967676 bytes
1119 nuclear repulsion energy = 8.7402675855
1120
1121 Using symmetric orthogonalization.
1122 n(SO): 7
1123 Maximum orthogonalization residual = 1.89173
1124 Minimum orthogonalization residual = 0.376208
1125 733 integrals
1126 iter 1 energy = -74.9647941865 delta = 7.79786e-01
1127 733 integrals
1128 iter 2 energy = -74.9648498151 delta = 3.45169e-03
1129 733 integrals
1130 iter 3 energy = -74.9648562276 delta = 1.17303e-03
1131 733 integrals
1132 iter 4 energy = -74.9648570748 delta = 5.27274e-04
1133 733 integrals
1134 iter 5 energy = -74.9648571073 delta = 8.63760e-05
1135 733 integrals
1136 iter 6 energy = -74.9648571086 delta = 1.91110e-05
1137 733 integrals
1138 iter 7 energy = -74.9648571086 delta = 5.68862e-09
1139
1140 HOMO is 5 A = -0.393503
1141 LUMO is 6 A = 0.567358
1142
1143 total scf energy = -74.9648571086
1144
1145 Memory used for integral intermediates: 114844 Bytes
1146 Memory used for integral storage: 15931766 Bytes
1147 Size of global distributed array: 9800 Bytes
1148 Beginning pass 1
1149 Begin loop over shells (erep, 1.+2. q.t.)
1150 working on shell pair ( 0 0), 20.0% complete
1151 working on shell pair ( 1 1), 40.0% complete
1152 working on shell pair ( 2 1), 60.0% complete
1153 working on shell pair ( 3 0), 80.0% complete
1154 working on shell pair ( 3 2), 100.0% complete
1155 End of loop over shells
1156 Begin third q.t.
1157 End of third q.t.
1158 Begin fourth q.t.
1159 End of fourth q.t.
1160 Begin third and fourth q.b.t.
1161 working on shell pair ( 0 0), 20.0% complete
1162 working on shell pair ( 1 1), 40.0% complete
1163 working on shell pair ( 2 1), 60.0% complete
1164 working on shell pair ( 3 0), 80.0% complete
1165 working on shell pair ( 3 2), 100.0% complete
1166 End of third and fourth q.b.t.
1167 Done with pass 1
1168
1169 Largest first order coefficients (unique):
1170 1 -0.06323327 3 A 3 A -> 7 A 7 A (+-+-)
1171 2 -0.04044095 4 A 4 A -> 6 A 6 A (+-+-)
1172 3 0.03983621 4 A 3 A -> 6 A 7 A (+-+-)
1173 4 -0.03203419 4 A 4 A -> 7 A 7 A (+-+-)
1174 5 -0.02947957 3 A 3 A -> 6 A 6 A (+-+-)
1175 6 -0.02769286 2 A 2 A -> 6 A 6 A (+-+-)
1176 7 -0.02387910 3 A 2 A -> 7 A 6 A (+-+-)
1177 8 0.02077180 4 A 2 A -> 6 A 6 A (+-+-)
1178 9 0.02066170 4 A 3 A -> 7 A 6 A (+-+-)
1179 10 -0.01926520 5 A 5 A -> 6 A 6 A (+-+-)
1180
1181 RHF energy [au]: -74.964857108570
1182 MP2 correlation energy [au]: -0.041242604124
1183 MP2 energy [au]: -75.006099712694
1184
1185 D1(MP2) = 0.00675640
1186 S2 matrix 1-norm = 0.00701307
1187 S2 matrix inf-norm = 0.00675152
1188 S2 diagnostic = 0.00238229
1189
1190 Largest S2 values (unique determinants):
1191 1 -0.00675152 4 A -> 6 A
1192 2 0.00333224 3 A -> 7 A
1193 3 -0.00025674 2 A -> 6 A
1194 4 -0.00000481 1 A -> 6 A
1195 5 -0.00000000 4 A -> 7 A
1196 6 -0.00000000 3 A -> 6 A
1197 7 0.00000000 2 A -> 7 A
1198 8 0.00000000 1 A -> 7 A
1199 9 -0.00000000 5 A -> 7 A
1200 10 0.00000000 5 A -> 6 A
1201
1202 D2(MP1) = 0.09051201
1203
1204 CPHF: iter = 1 rms(P) = 0.0032690514 eps = 0.0000000100
1205 CPHF: iter = 2 rms(P) = 0.0003553104 eps = 0.0000000100
1206 CPHF: iter = 3 rms(P) = 0.0000000522 eps = 0.0000000100
1207 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
1208
1209 Total MP2 gradient [au]:
1210 1 O -0.0000000000 0.0000000000 -0.0052730132
1211 2 H -0.0035601863 0.0000000000 0.0026365066
1212 3 H 0.0035601863 -0.0000000000 0.0026365066
1213
1214 Beginning displacement 4:
1215 Molecule: setting point group to c1
1216 Displacement is A1 in c2v. Using point group c1 for displaced molecule.
1217 Using symmetric orthogonalization.
1218 n(SO): 7
1219 Maximum orthogonalization residual = 1.88709
1220 Minimum orthogonalization residual = 0.37734
1221
1222 Entered memgrp based MP2 routine
1223 nproc = 1
1224 Memory available per node: 32000000 Bytes
1225 Static memory used per node: 1736 Bytes
1226 Total memory used per node: 25096 Bytes
1227 Memory required for one pass: 25096 Bytes
1228 Minimum memory required: 9864 Bytes
1229 Batch size: 5
1230 npass rest nbasis nshell nfuncmax
1231 1 0 7 4 4
1232 nocc nvir nfzc nfzv
1233 5 2 0 0
1234
1235 SCF::compute: energy accuracy = 1.0000000e-08
1236
1237 integral intermediate storage = 31876 bytes
1238 integral cache = 31967676 bytes
1239 nuclear repulsion energy = 8.7227303798
1240
1241 Using symmetric orthogonalization.
1242 n(SO): 7
1243 Maximum orthogonalization residual = 1.88709
1244 Minimum orthogonalization residual = 0.37734
1245 733 integrals
1246 iter 1 energy = -74.9648112619 delta = 7.78298e-01
1247 733 integrals
1248 iter 2 energy = -74.9648164142 delta = 7.14024e-04
1249 733 integrals
1250 iter 3 energy = -74.9648172512 delta = 3.49636e-04
1251 733 integrals
1252 iter 4 energy = -74.9648173703 delta = 1.95316e-04
1253 733 integrals
1254 iter 5 energy = -74.9648173713 delta = 1.94551e-05
1255 733 integrals
1256 iter 6 energy = -74.9648173713 delta = 1.65889e-06
1257
1258 HOMO is 5 A = -0.393063
1259 LUMO is 6 A = 0.564839
1260
1261 total scf energy = -74.9648173713
1262
1263 Memory used for integral intermediates: 114844 Bytes
1264 Memory used for integral storage: 15931766 Bytes
1265 Size of global distributed array: 9800 Bytes
1266 Beginning pass 1
1267 Begin loop over shells (erep, 1.+2. q.t.)
1268 working on shell pair ( 0 0), 20.0% complete
1269 working on shell pair ( 1 1), 40.0% complete
1270 working on shell pair ( 2 1), 60.0% complete
1271 working on shell pair ( 3 0), 80.0% complete
1272 working on shell pair ( 3 2), 100.0% complete
1273 End of loop over shells
1274 Begin third q.t.
1275 End of third q.t.
1276 Begin fourth q.t.
1277 End of fourth q.t.
1278 Begin third and fourth q.b.t.
1279 working on shell pair ( 0 0), 20.0% complete
1280 working on shell pair ( 1 1), 40.0% complete
1281 working on shell pair ( 2 1), 60.0% complete
1282 working on shell pair ( 3 0), 80.0% complete
1283 working on shell pair ( 3 2), 100.0% complete
1284 End of third and fourth q.b.t.
1285 Done with pass 1
1286
1287 Largest first order coefficients (unique):
1288 1 -0.06319630 3 A 3 A -> 7 A 7 A (+-+-)
1289 2 -0.04054465 4 A 4 A -> 6 A 6 A (+-+-)
1290 3 0.03987145 4 A 3 A -> 6 A 7 A (+-+-)
1291 4 -0.03200699 4 A 4 A -> 7 A 7 A (+-+-)
1292 5 -0.02975943 3 A 3 A -> 6 A 6 A (+-+-)
1293 6 -0.02769618 2 A 2 A -> 6 A 6 A (+-+-)
1294 7 -0.02390952 3 A 2 A -> 7 A 6 A (+-+-)
1295 8 0.02089909 4 A 2 A -> 6 A 6 A (+-+-)
1296 9 0.02081129 4 A 3 A -> 7 A 6 A (+-+-)
1297 10 -0.01930122 5 A 5 A -> 6 A 6 A (+-+-)
1298
1299 RHF energy [au]: -74.964817371274
1300 MP2 correlation energy [au]: -0.041294057079
1301 MP2 energy [au]: -75.006111428352
1302
1303 D1(MP2) = 0.00682018
1304 S2 matrix 1-norm = 0.00705126
1305 S2 matrix inf-norm = 0.00681629
1306 S2 diagnostic = 0.00239563
1307
1308 Largest S2 values (unique determinants):
1309 1 -0.00681629 4 A -> 6 A
1310 2 0.00329781 3 A -> 7 A
1311 3 -0.00023034 2 A -> 6 A
1312 4 -0.00000463 1 A -> 6 A
1313 5 -0.00000000 3 A -> 6 A
1314 6 -0.00000000 2 A -> 7 A
1315 7 0.00000000 4 A -> 7 A
1316 8 -0.00000000 5 A -> 7 A
1317 9 -0.00000000 1 A -> 7 A
1318 10 0.00000000 5 A -> 6 A
1319
1320 D2(MP1) = 0.09055311
1321
1322 CPHF: iter = 1 rms(P) = 0.0033046851 eps = 0.0000000100
1323 CPHF: iter = 2 rms(P) = 0.0003536663 eps = 0.0000000100
1324 CPHF: iter = 3 rms(P) = 0.0000000657 eps = 0.0000000100
1325 CPHF: iter = 4 rms(P) = 0.0000000000 eps = 0.0000000100
1326
1327 Total MP2 gradient [au]:
1328 1 O -0.0000000000 0.0000000000 -0.0049179098
1329 2 H -0.0006650855 0.0000000000 0.0024589549
1330 3 H 0.0006650855 -0.0000000000 0.0024589549
1331
1332 Beginning displacement 5:
1333 Displacement is B1 in c2v. Using point group c1 for displaced molecule.
1334 Using symmetric orthogonalization.
1335 n(SO): 7
1336 Maximum orthogonalization residual = 1.88624
1337 Minimum orthogonalization residual = 0.378896
1338
1339 Entered memgrp based MP2 routine
1340 nproc = 1
1341 Memory available per node: 32000000 Bytes
1342 Static memory used per node: 1736 Bytes
1343 Total memory used per node: 25096 Bytes
1344 Memory required for one pass: 25096 Bytes
1345 Minimum memory required: 9864 Bytes
1346 Batch size: 5
1347 npass rest nbasis nshell nfuncmax
1348 1 0 7 4 4
1349 nocc nvir nfzc nfzv
1350 5 2 0 0
1351
1352 SCF::compute: energy accuracy = 1.0000000e-08
1353
1354 integral intermediate storage = 31876 bytes
1355 integral cache = 31967676 bytes
1356 nuclear repulsion energy = 8.7023825217
1357
1358 Using symmetric orthogonalization.
1359 n(SO): 7
1360 Maximum orthogonalization residual = 1.88624
1361 Minimum orthogonalization residual = 0.378896
1362 733 integrals
1363 iter 1 energy = -74.9643706398 delta = 7.77885e-01
1364 733 integrals
1365 iter 2 energy = -74.9644134870 delta = 2.30952e-03
1366 733 integrals
1367 iter 3 energy = -74.9644175600 delta = 8.27244e-04
1368 733 integrals
1369 iter 4 energy = -74.9644180046 delta = 3.55568e-04
1370 733 integrals
1371 iter 5 energy = -74.9644180220 delta = 6.99530e-05
1372 732 integrals
1373 iter 6 energy = -74.9644180263 delta = 9.31259e-06
1374 733 integrals
1375 iter 7 energy = -74.9644180224 delta = 1.21312e-06
1376 733 integrals
1377 iter 8 energy = -74.9644180224 delta = 3.32233e-07
1378 733 integrals
1379 iter 9 energy = -74.9644180224 delta = 1.79810e-08
1380
1381 HOMO is 5 A = -0.393344
1382 LUMO is 6 A = 0.563026
1383
1384 total scf energy = -74.9644180224
1385
1386 Memory used for integral intermediates: 114844 Bytes
1387 Memory used for integral storage: 15931766 Bytes
1388 Size of global distributed array: 9800 Bytes
1389 Beginning pass 1
1390 Begin loop over shells (erep, 1.+2. q.t.)
1391 working on shell pair ( 0 0), 20.0% complete
1392 working on shell pair ( 1 1), 40.0% complete
1393 working on shell pair ( 2 1), 60.0% complete
1394 working on shell pair ( 3 0), 80.0% complete
1395 working on shell pair ( 3 2), 100.0% complete
1396 End of loop over shells
1397 Begin third q.t.
1398 End of third q.t.
1399 Begin fourth q.t.
1400 End of fourth q.t.
1401 Begin third and fourth q.b.t.
1402 working on shell pair ( 0 0), 20.0% complete
1403 working on shell pair ( 1 1), 40.0% complete
1404 working on shell pair ( 2 1), 60.0% complete
1405 working on shell pair ( 3 0), 80.0% complete
1406 working on shell pair ( 3 2), 100.0% complete
1407 End of third and fourth q.b.t.
1408 Done with pass 1
1409
1410 Largest first order coefficients (unique):
1411 1 -0.06355619 3 A 3 A -> 7 A 7 A (+-+-)
1412 2 -0.04111739 4 A 4 A -> 6 A 6 A (+-+-)
1413 3 -0.04014769 4 A 3 A -> 6 A 7 A (+-+-)
1414 4 -0.03213414 4 A 4 A -> 7 A 7 A (+-+-)
1415 5 -0.02980040 3 A 3 A -> 6 A 6 A (+-+-)
1416 6 -0.02768355 2 A 2 A -> 6 A 6 A (+-+-)
1417 7 0.02378664 3 A 2 A -> 7 A 6 A (+-+-)
1418 8 0.02076888 4 A 2 A -> 6 A 6 A (+-+-)
1419 9 -0.02072648 4 A 3 A -> 7 A 6 A (+-+-)
1420 10 0.01942121 4 A 3 A -> 7 A 6 A (++++)
1421
1422 RHF energy [au]: -74.964418022367
1423 MP2 correlation energy [au]: -0.041655921593
1424 MP2 energy [au]: -75.006073943960
1425
1426 D1(MP2) = 0.00684974
1427 S2 matrix 1-norm = 0.00730110
1428 S2 matrix inf-norm = 0.00711824
1429 S2 diagnostic = 0.00241167
1430
1431 Largest S2 values (unique determinants):
1432 1 -0.00683734 4 A -> 6 A
1433 2 -0.00334924 3 A -> 7 A
1434 3 -0.00030143 2 A -> 6 A
1435 4 0.00028091 4 A -> 7 A
1436 5 -0.00015765 3 A -> 6 A
1437 6 -0.00002030 2 A -> 7 A
1438 7 -0.00000469 1 A -> 6 A
1439 8 0.00000031 1 A -> 7 A
1440 9 -0.00000000 5 A -> 6 A
1441 10 0.00000000 5 A -> 7 A
1442
1443 D2(MP1) = 0.09128483
1444
1445 CPHF: iter = 1 rms(P) = 0.0033345190 eps = 0.0000000100
1446 CPHF: iter = 2 rms(P) = 0.0003676460 eps = 0.0000000100
1447 CPHF: iter = 3 rms(P) = 0.0000007123 eps = 0.0000000100
1448 CPHF: iter = 4 rms(P) = 0.0000000353 eps = 0.0000000100
1449 CPHF: iter = 5 rms(P) = 0.0000000019 eps = 0.0000000100
1450
1451 Total MP2 gradient [au]:
1452 1 O 0.0090790546 -0.0000000000 -0.0001236834
1453 2 H -0.0045862127 0.0000000000 0.0040589986
1454 3 H -0.0044928419 -0.0000000000 -0.0039353151
1455 The external rank is 6
1456
1457 Frequencies (cm-1; negative is imaginary):
1458 A1
1459 1 3799.27
1460 2 2075.27
1461
1462 B1
1463 3 4058.43
1464
1465 THERMODYNAMIC ANALYSIS:
1466
1467 Contributions to the nonelectronic enthalpy at 298.15 K:
1468 kJ/mol kcal/mol
1469 E0vib = 59.4123 14.1999
1470 Evib(T) = 0.0011 0.0003
1471 Erot(T) = 3.7185 0.8887
1472 Etrans(T) = 3.7185 0.8887
1473 PV(T) = 2.4790 0.5925
1474 Total nonelectronic enthalpy:
1475 H_nonel(T) = 69.3293 16.5701
1476
1477 Contributions to the entropy at 298.15 K and 1.0 atm:
1478 J/(mol*K) cal/(mol*K)
1479 S_trans(T,P) = 144.8020 34.6085
1480 S_rot(T) = 45.3028 10.8276
1481 S_vib(T) = 0.0041 0.0010
1482 S_el = 0.0000 0.0000
1483 Total entropy:
1484 S_total(T,P) = 190.1088 45.4371
1485
1486 Various data used for thermodynamic analysis:
1487
1488 Nonlinear molecule
1489 Principal moments of inertia (amu*angstrom^2): 0.80288, 1.16625, 1.96913
1490 Point group: c2v
1491 Order of point group: 4
1492 Rotational symmetry number: 2
1493 Rotational temperatures (K): 30.2092, 20.7967, 12.3172
1494 Electronic degeneracy: 1
1495
1496 MBPT2:
1497 Function Parameters:
1498 value_accuracy = 1.959104e-07 (1.000000e-06)
1499 gradient_accuracy = 0.000000e+00 (4.289606e-07)
1500 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1501
1502 Molecular Coordinates:
1503 IntMolecularCoor Parameters:
1504 update_bmat = no
1505 scale_bonds = 1
1506 scale_bends = 1
1507 scale_tors = 1
1508 scale_outs = 1
1509 symmetry_tolerance = 1.000000e-05
1510 simple_tolerance = 1.000000e-03
1511 coordinate_tolerance = 1.000000e-07
1512 have_fixed_values = 0
1513 max_update_steps = 100
1514 max_update_disp = 0.500000
1515 have_fixed_values = 0
1516
1517 Molecular formula: H2O
1518 molecule<Molecule>: (
1519 symmetry = c1
1520 unit = "angstrom"
1521 { n atoms geometry }={
1522 1 O [ -0.0000000000 -0.0000000000 0.4464762200]
1523 2 H [ 0.7606568325 -0.0000000000 -0.2232381100]
1524 3 H [ -0.7606568325 -0.0000000000 -0.2232381100]
1525 }
1526 )
1527 Atomic Masses:
1528 15.99491 1.00783 1.00783
1529
1530 Bonds:
1531 STRE s1 1.01347 1 2 O-H
1532 STRE s2 1.01347 1 3 O-H
1533 Bends:
1534 BEND b1 97.27590 2 1 3 H-O-H
1535
1536 SymmMolecularCoor Parameters:
1537 change_coordinates = no
1538 transform_hessian = yes
1539 max_kappa2 = 10.000000
1540
1541 GaussianBasisSet:
1542 nbasis = 7
1543 nshell = 4
1544 nprim = 12
1545 name = "STO-3G"
1546 Reference Wavefunction:
1547 Function Parameters:
1548 value_accuracy = 1.959104e-09 (1.000000e-08)
1549 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1550 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1551
1552 Molecule:
1553 Molecular formula: H2O
1554 molecule<Molecule>: (
1555 symmetry = c1
1556 unit = "angstrom"
1557 { n atoms geometry }={
1558 1 O [ -0.0000000000 -0.0000000000 0.4464762200]
1559 2 H [ 0.7606568325 -0.0000000000 -0.2232381100]
1560 3 H [ -0.7606568325 -0.0000000000 -0.2232381100]
1561 }
1562 )
1563 Atomic Masses:
1564 15.99491 1.00783 1.00783
1565
1566 GaussianBasisSet:
1567 nbasis = 7
1568 nshell = 4
1569 nprim = 12
1570 name = "STO-3G"
1571 SCF Parameters:
1572 maxiter = 40
1573 density_reset_frequency = 10
1574 level_shift = 0.000000
1575
1576 CLSCF Parameters:
1577 charge = 0
1578 ndocc = 5
1579 docc = [ 5 ]
1580
1581
1582 The following keywords in "h2ofrq_mp200sto3gc2voptfrq.in" were ignored:
1583 mpqc:mole:reference:guess_wavefunction:multiplicity
1584 mpqc:mole:reference:multiplicity
1585
1586 CPU Wall
1587mpqc: 1.16 1.20
1588 calc: 0.48 0.50
1589 mp2-mem: 0.47 0.48
1590 Laj: 0.04 0.03
1591 make_gmat for Laj: 0.02 0.02
1592 gmat: 0.02 0.02
1593 Pab and Wab: 0.00 0.00
1594 Pkj and Wkj: 0.01 0.01
1595 make_gmat for Wkj: 0.00 0.00
1596 gmat: 0.00 0.00
1597 cphf: 0.01 0.02
1598 gmat: 0.00 0.01
1599 hcore contrib.: 0.03 0.02
1600 mp2 passes: 0.07 0.08
1601 1. q.b.t.: 0.00 0.00
1602 2. q.b.t.: 0.00 0.00
1603 3. q.t.: 0.00 0.00
1604 3.qbt+4.qbt+non-sep contrib.: 0.04 0.04
1605 4. q.t.: 0.00 0.00
1606 Pab and Wab: 0.00 0.00
1607 Pkj and Wkj: 0.00 0.00
1608 Waj and Laj: 0.00 0.00
1609 compute ecorr: 0.00 0.00
1610 divide (ia|jb)'s: 0.00 0.00
1611 erep+1.qt+2.qt: 0.03 0.04
1612 overlap contrib.: 0.01 0.01
1613 sep 2PDM contrib.: 0.03 0.03
1614 vector: 0.13 0.13
1615 density: 0.01 0.00
1616 evals: 0.00 0.01
1617 extrap: 0.02 0.01
1618 fock: 0.04 0.03
1619 accum: 0.00 0.00
1620 ao_gmat: 0.03 0.03
1621 start thread: 0.02 0.02
1622 stop thread: 0.00 0.00
1623 init pmax: 0.00 0.00
1624 local data: 0.00 0.00
1625 setup: 0.00 0.00
1626 sum: 0.00 0.00
1627 symm: 0.01 0.00
1628 vector: 0.02 0.02
1629 density: 0.00 0.00
1630 evals: 0.00 0.00
1631 extrap: 0.00 0.00
1632 fock: 0.01 0.01
1633 accum: 0.00 0.00
1634 ao_gmat: 0.00 0.01
1635 start thread: 0.00 0.00
1636 stop thread: 0.00 0.00
1637 init pmax: 0.00 0.00
1638 local data: 0.00 0.00
1639 setup: 0.00 0.00
1640 sum: 0.00 0.00
1641 symm: 0.01 0.00
1642 hessian: 0.54 0.56
1643 mp2-mem: 0.53 0.55
1644 Laj: 0.05 0.04
1645 make_gmat for Laj: 0.02 0.02
1646 gmat: 0.02 0.02
1647 Pab and Wab: 0.00 0.00
1648 Pkj and Wkj: 0.00 0.01
1649 make_gmat for Wkj: 0.00 0.00
1650 gmat: 0.00 0.00
1651 cphf: 0.03 0.02
1652 gmat: 0.02 0.01
1653 hcore contrib.: 0.03 0.02
1654 mp2 passes: 0.08 0.10
1655 1. q.b.t.: 0.00 0.00
1656 2. q.b.t.: 0.00 0.00
1657 3. q.t.: 0.00 0.00
1658 3.qbt+4.qbt+non-sep contrib.: 0.05 0.05
1659 4. q.t.: 0.00 0.00
1660 Pab and Wab: 0.00 0.00
1661 Pkj and Wkj: 0.00 0.00
1662 Waj and Laj: 0.00 0.00
1663 compute ecorr: 0.00 0.00
1664 divide (ia|jb)'s: 0.00 0.00
1665 erep+1.qt+2.qt: 0.03 0.04
1666 overlap contrib.: 0.00 0.01
1667 sep 2PDM contrib.: 0.03 0.04
1668 vector: 0.13 0.13
1669 density: 0.00 0.01
1670 evals: 0.03 0.01
1671 extrap: 0.01 0.02
1672 fock: 0.04 0.04
1673 accum: 0.00 0.00
1674 ao_gmat: 0.03 0.03
1675 start thread: 0.02 0.02
1676 stop thread: 0.00 0.00
1677 init pmax: 0.00 0.00
1678 local data: 0.00 0.00
1679 setup: 0.00 0.00
1680 sum: 0.00 0.00
1681 symm: 0.00 0.00
1682 input: 0.13 0.13
1683
1684 End Time: Sat Apr 6 13:35:21 2002
1685
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