source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OFRQINPUTS/h2ofrq_mp2006311gssc1optfrq.out@ 398fcd

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_levmar Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 398fcd 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: 81.4 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sat Apr 6 13:34:37 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 30
33 Using symmetric orthogonalization.
34 n(SO): 30
35 Maximum orthogonalization residual = 4.46641
36 Minimum orthogonalization residual = 0.0188915
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2ofrq_mp2006311gssc1optfrq
43 restart_file = h2ofrq_mp2006311gssc1optfrq.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = no
49 optimize = yes
50 write_pdb = no
51 print_mole = yes
52 print_timings = yes
53
54 Entered memgrp based MP2 routine
55 nproc = 1
56 Memory available per node: 32000000 Bytes
57 Static memory used per node: 22456 Bytes
58 Total memory used per node: 274856 Bytes
59 Memory required for one pass: 274856 Bytes
60 Minimum memory required: 81896 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 30 13 5
64 nocc nvir nfzc nfzv
65 5 25 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 260598 bytes
70 integral cache = 31731962 bytes
71 Projecting guess wavefunction into the present basis set
72
73 SCF::compute: energy accuracy = 1.0000000e-06
74
75 integral intermediate storage = 31876 bytes
76 integral cache = 31967676 bytes
77 Starting from core Hamiltonian guess
78
79 Using symmetric orthogonalization.
80 n(SO): 7
81 Maximum orthogonalization residual = 1.9104
82 Minimum orthogonalization residual = 0.344888
83 nuclear repulsion energy = 9.1571164588
84
85 733 integrals
86 iter 1 energy = -74.6468200575 delta = 7.47196e-01
87 733 integrals
88 iter 2 energy = -74.9403205745 delta = 2.23216e-01
89 733 integrals
90 iter 3 energy = -74.9595428818 delta = 6.69340e-02
91 733 integrals
92 iter 4 energy = -74.9606520926 delta = 2.02576e-02
93 733 integrals
94 iter 5 energy = -74.9607020706 delta = 4.09811e-03
95 733 integrals
96 iter 6 energy = -74.9607024821 delta = 3.66040e-04
97 733 integrals
98 iter 7 energy = -74.9607024827 delta = 1.47732e-05
99
100 HOMO is 5 A = -0.386942
101 LUMO is 6 A = 0.592900
102
103 total scf energy = -74.9607024827
104
105 Projecting the guess density.
106
107 The number of electrons in the guess density = 10
108 The number of electrons in the projected density = 9.99139
109
110 nuclear repulsion energy = 9.1571164588
111
112 127194 integrals
113 iter 1 energy = -75.7283928106 delta = 9.87360e-02
114 127292 integrals
115 iter 2 energy = -76.0314750633 delta = 3.60005e-02
116 127291 integrals
117 iter 3 energy = -76.0437203673 delta = 6.49018e-03
118 127292 integrals
119 iter 4 energy = -76.0452918417 delta = 2.49056e-03
120 127291 integrals
121 iter 5 energy = -76.0456219144 delta = 9.38963e-04
122 127291 integrals
123 iter 6 energy = -76.0456765911 delta = 5.91379e-04
124 127292 integrals
125 iter 7 energy = -76.0456769437 delta = 3.76481e-05
126 127292 integrals
127 iter 8 energy = -76.0456769851 delta = 1.26111e-05
128 127291 integrals
129 iter 9 energy = -76.0456769889 delta = 3.98043e-06
130 127292 integrals
131 iter 10 energy = -76.0456769891 delta = 9.59448e-07
132 127291 integrals
133 iter 11 energy = -76.0456769891 delta = 1.56483e-07
134 127292 integrals
135 iter 12 energy = -76.0456769891 delta = 3.11107e-08
136
137 HOMO is 5 A = -0.497601
138 LUMO is 6 A = 0.150997
139
140 total scf energy = -76.0456769891
141
142 Memory used for integral intermediates: 871938 Bytes
143 Memory used for integral storage: 15449059 Bytes
144 Size of global distributed array: 180000 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 2.2% complete
148 working on shell pair ( 3 2), 11.1% complete
149 working on shell pair ( 5 1), 20.0% complete
150 working on shell pair ( 6 3), 28.9% complete
151 working on shell pair ( 7 4), 37.8% complete
152 working on shell pair ( 8 4), 46.7% complete
153 working on shell pair ( 9 3), 55.6% complete
154 working on shell pair ( 10 1), 64.4% complete
155 working on shell pair ( 10 9), 73.3% complete
156 working on shell pair ( 11 6), 82.2% complete
157 working on shell pair ( 12 2), 91.1% complete
158 working on shell pair ( 12 10), 100.0% complete
159 End of loop over shells
160 Begin third q.t.
161 End of third q.t.
162 Begin fourth q.t.
163 End of fourth q.t.
164 Begin third and fourth q.b.t.
165 working on shell pair ( 0 0), 2.2% complete
166 working on shell pair ( 3 2), 11.1% complete
167 working on shell pair ( 5 1), 20.0% complete
168 working on shell pair ( 6 3), 28.9% complete
169 working on shell pair ( 7 4), 37.8% complete
170 working on shell pair ( 8 4), 46.7% complete
171 working on shell pair ( 9 3), 55.6% complete
172 working on shell pair ( 10 1), 64.4% complete
173 working on shell pair ( 10 9), 73.3% complete
174 working on shell pair ( 11 6), 82.2% complete
175 working on shell pair ( 12 2), 91.1% complete
176 working on shell pair ( 12 10), 100.0% complete
177 End of third and fourth q.b.t.
178 Done with pass 1
179
180 Largest first order coefficients (unique):
181 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
182 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
183 3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
184 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
185 5 -0.02629418 5 A 4 A -> 11 A 10 A (++++)
186 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
187 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
188 8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-)
189 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
190 10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
191
192 RHF energy [au]: -76.045676989113
193 MP2 correlation energy [au]: -0.235997495436
194 MP2 energy [au]: -76.281674484549
195
196 D1(MP2) = 0.00904811
197 S2 matrix 1-norm = 0.00687928
198 S2 matrix inf-norm = 0.02363838
199 S2 diagnostic = 0.00441398
200
201 Largest S2 values (unique determinants):
202 1 0.00464967 4 A -> 6 A
203 2 -0.00422359 3 A -> 12 A
204 3 -0.00419635 5 A -> 27 A
205 4 -0.00405114 3 A -> 7 A
206 5 -0.00395146 4 A -> 28 A
207 6 0.00394674 3 A -> 18 A
208 7 0.00370244 3 A -> 29 A
209 8 0.00346762 3 A -> 21 A
210 9 0.00344737 2 A -> 10 A
211 10 0.00320962 4 A -> 20 A
212
213 D2(MP1) = 0.11035210
214
215 CPHF: iter = 1 rms(P) = 0.0046752203 eps = 0.0000000100
216 CPHF: iter = 2 rms(P) = 0.0021023852 eps = 0.0000000100
217 CPHF: iter = 3 rms(P) = 0.0003315392 eps = 0.0000000100
218 CPHF: iter = 4 rms(P) = 0.0000311555 eps = 0.0000000100
219 CPHF: iter = 5 rms(P) = 0.0000068694 eps = 0.0000000100
220 CPHF: iter = 6 rms(P) = 0.0000010067 eps = 0.0000000100
221 CPHF: iter = 7 rms(P) = 0.0000000699 eps = 0.0000000100
222 CPHF: iter = 8 rms(P) = 0.0000000071 eps = 0.0000000100
223
224 Total MP2 gradient [au]:
225 1 O 0.0000000000 0.0000000000 -0.0095482353
226 2 H 0.0113551286 -0.0000000000 0.0047741176
227 3 H -0.0113551286 -0.0000000000 0.0047741176
228
229 Max Gradient : 0.0113551286 0.0001000000 no
230 Max Displacement : 0.0520178723 0.0001000000 no
231 Gradient*Displace: 0.0015664227 0.0001000000 no
232
233 taking step of size 0.074647
234
235 MBPT2: changing atomic coordinates:
236 Molecular formula: H2O
237 molecule<Molecule>: (
238 symmetry = c1
239 unit = "angstrom"
240 { n atoms geometry }={
241 1 O [ -0.0000000000 -0.0000000000 0.3836008722]
242 2 H [ 0.7564492244 0.0000000000 -0.1918004361]
243 3 H [ -0.7564492244 0.0000000000 -0.1918004361]
244 }
245 )
246 Atomic Masses:
247 15.99491 1.00783 1.00783
248 Using symmetric orthogonalization.
249 n(SO): 30
250 Maximum orthogonalization residual = 4.53153
251 Minimum orthogonalization residual = 0.0175865
252
253 Entered memgrp based MP2 routine
254 nproc = 1
255 Memory available per node: 32000000 Bytes
256 Static memory used per node: 22456 Bytes
257 Total memory used per node: 274856 Bytes
258 Memory required for one pass: 274856 Bytes
259 Minimum memory required: 81896 Bytes
260 Batch size: 5
261 npass rest nbasis nshell nfuncmax
262 1 0 30 13 5
263 nocc nvir nfzc nfzv
264 5 25 0 0
265
266 SCF::compute: energy accuracy = 1.0000000e-08
267
268 integral intermediate storage = 260598 bytes
269 integral cache = 31731962 bytes
270 nuclear repulsion energy = 9.2582782162
271
272 Using symmetric orthogonalization.
273 n(SO): 30
274 Maximum orthogonalization residual = 4.53153
275 Minimum orthogonalization residual = 0.0175865
276 127284 integrals
277 iter 1 energy = -76.0423840211 delta = 8.84346e-02
278 127292 integrals
279 iter 2 energy = -76.0467389405 delta = 4.69765e-03
280 127291 integrals
281 iter 3 energy = -76.0468144602 delta = 7.25213e-04
282 127292 integrals
283 iter 4 energy = -76.0468157658 delta = 1.17968e-04
284 127291 integrals
285 iter 5 energy = -76.0468158851 delta = 1.87739e-05
286 127292 integrals
287 iter 6 energy = -76.0468159067 delta = 1.09679e-05
288 127292 integrals
289 iter 7 energy = -76.0468159090 delta = 3.39824e-06
290 127292 integrals
291 iter 8 energy = -76.0468159092 delta = 7.77786e-07
292 127292 integrals
293 iter 9 energy = -76.0468159092 delta = 1.71280e-07
294 127292 integrals
295 iter 10 energy = -76.0468159092 delta = 3.29646e-08
296
297 HOMO is 5 A = -0.499913
298 LUMO is 6 A = 0.151400
299
300 total scf energy = -76.0468159092
301
302 Memory used for integral intermediates: 871938 Bytes
303 Memory used for integral storage: 15449059 Bytes
304 Size of global distributed array: 180000 Bytes
305 Beginning pass 1
306 Begin loop over shells (erep, 1.+2. q.t.)
307 working on shell pair ( 0 0), 2.2% complete
308 working on shell pair ( 3 2), 11.1% complete
309 working on shell pair ( 5 1), 20.0% complete
310 working on shell pair ( 6 3), 28.9% complete
311 working on shell pair ( 7 4), 37.8% complete
312 working on shell pair ( 8 4), 46.7% complete
313 working on shell pair ( 9 3), 55.6% complete
314 working on shell pair ( 10 1), 64.4% complete
315 working on shell pair ( 10 9), 73.3% complete
316 working on shell pair ( 11 6), 82.2% complete
317 working on shell pair ( 12 2), 91.1% complete
318 working on shell pair ( 12 10), 100.0% complete
319 End of loop over shells
320 Begin third q.t.
321 End of third q.t.
322 Begin fourth q.t.
323 End of fourth q.t.
324 Begin third and fourth q.b.t.
325 working on shell pair ( 0 0), 2.2% complete
326 working on shell pair ( 3 2), 11.1% complete
327 working on shell pair ( 5 1), 20.0% complete
328 working on shell pair ( 6 3), 28.9% complete
329 working on shell pair ( 7 4), 37.8% complete
330 working on shell pair ( 8 4), 46.7% complete
331 working on shell pair ( 9 3), 55.6% complete
332 working on shell pair ( 10 1), 64.4% complete
333 working on shell pair ( 10 9), 73.3% complete
334 working on shell pair ( 11 6), 82.2% complete
335 working on shell pair ( 12 2), 91.1% complete
336 working on shell pair ( 12 10), 100.0% complete
337 End of third and fourth q.b.t.
338 Done with pass 1
339
340 Largest first order coefficients (unique):
341 1 -0.04495097 5 A 5 A -> 11 A 11 A (+-+-)
342 2 -0.03663033 4 A 4 A -> 10 A 10 A (+-+-)
343 3 0.03082621 5 A 4 A -> 11 A 10 A (+-+-)
344 4 -0.02700905 3 A 3 A -> 8 A 8 A (+-+-)
345 5 0.02589942 5 A 4 A -> 11 A 10 A (++++)
346 6 -0.02457960 5 A 3 A -> 11 A 12 A (+-+-)
347 7 -0.02423428 3 A 3 A -> 12 A 12 A (+-+-)
348 8 -0.02205626 4 A 4 A -> 8 A 8 A (+-+-)
349 9 0.02155043 4 A 3 A -> 10 A 12 A (+-+-)
350 10 -0.02108714 3 A 3 A -> 9 A 9 A (+-+-)
351
352 RHF energy [au]: -76.046815909163
353 MP2 correlation energy [au]: -0.235811409263
354 MP2 energy [au]: -76.282627318426
355
356 D1(MP2) = 0.00902217
357 S2 matrix 1-norm = 0.00661720
358 S2 matrix inf-norm = 0.02340045
359 S2 diagnostic = 0.00438122
360
361 Largest S2 values (unique determinants):
362 1 0.00451884 4 A -> 6 A
363 2 0.00421331 3 A -> 12 A
364 3 -0.00417527 5 A -> 27 A
365 4 0.00416223 3 A -> 7 A
366 5 -0.00398115 3 A -> 18 A
367 6 0.00388610 4 A -> 28 A
368 7 -0.00367833 3 A -> 29 A
369 8 0.00341570 3 A -> 21 A
370 9 0.00341117 2 A -> 10 A
371 10 -0.00331722 4 A -> 20 A
372
373 D2(MP1) = 0.10986932
374
375 CPHF: iter = 1 rms(P) = 0.0044933006 eps = 0.0000000100
376 CPHF: iter = 2 rms(P) = 0.0020397300 eps = 0.0000000100
377 CPHF: iter = 3 rms(P) = 0.0003248365 eps = 0.0000000100
378 CPHF: iter = 4 rms(P) = 0.0000315169 eps = 0.0000000100
379 CPHF: iter = 5 rms(P) = 0.0000067576 eps = 0.0000000100
380 CPHF: iter = 6 rms(P) = 0.0000009890 eps = 0.0000000100
381 CPHF: iter = 7 rms(P) = 0.0000000698 eps = 0.0000000100
382 CPHF: iter = 8 rms(P) = 0.0000000067 eps = 0.0000000100
383
384 Total MP2 gradient [au]:
385 1 O -0.0000000000 0.0000000000 -0.0135261764
386 2 H -0.0019928638 -0.0000000000 0.0067630882
387 3 H 0.0019928638 0.0000000000 0.0067630882
388
389 Max Gradient : 0.0135261764 0.0001000000 no
390 Max Displacement : 0.0330084738 0.0001000000 no
391 Gradient*Displace: 0.0005857168 0.0001000000 no
392
393 taking step of size 0.060935
394
395 MBPT2: changing atomic coordinates:
396 Molecular formula: H2O
397 molecule<Molecule>: (
398 symmetry = c1
399 unit = "angstrom"
400 { n atoms geometry }={
401 1 O [ -0.0000000000 -0.0000000000 0.4010682055]
402 2 H [ 0.7452965974 0.0000000000 -0.2005341028]
403 3 H [ -0.7452965974 0.0000000000 -0.2005341028]
404 }
405 )
406 Atomic Masses:
407 15.99491 1.00783 1.00783
408 Using symmetric orthogonalization.
409 n(SO): 30
410 Maximum orthogonalization residual = 4.54656
411 Minimum orthogonalization residual = 0.0177267
412
413 Entered memgrp based MP2 routine
414 nproc = 1
415 Memory available per node: 32000000 Bytes
416 Static memory used per node: 22456 Bytes
417 Total memory used per node: 274856 Bytes
418 Memory required for one pass: 274856 Bytes
419 Minimum memory required: 81896 Bytes
420 Batch size: 5
421 npass rest nbasis nshell nfuncmax
422 1 0 30 13 5
423 nocc nvir nfzc nfzv
424 5 25 0 0
425
426 SCF::compute: energy accuracy = 1.0000000e-08
427
428 integral intermediate storage = 260598 bytes
429 integral cache = 31731962 bytes
430 nuclear repulsion energy = 9.1948345716
431
432 Using symmetric orthogonalization.
433 n(SO): 30
434 Maximum orthogonalization residual = 4.54656
435 Minimum orthogonalization residual = 0.0177267
436 127291 integrals
437 iter 1 energy = -76.0431960778 delta = 8.70347e-02
438 127292 integrals
439 iter 2 energy = -76.0461457466 delta = 6.29528e-03
440 127292 integrals
441 iter 3 energy = -76.0462141682 delta = 1.11135e-03
442 127292 integrals
443 iter 4 energy = -76.0462171070 delta = 1.51989e-04
444 127292 integrals
445 iter 5 energy = -76.0462175215 delta = 4.78859e-05
446 127292 integrals
447 iter 6 energy = -76.0462176216 delta = 2.34829e-05
448 127292 integrals
449 iter 7 energy = -76.0462176277 delta = 5.67434e-06
450 127292 integrals
451 iter 8 energy = -76.0462176279 delta = 8.88623e-07
452 127292 integrals
453 iter 9 energy = -76.0462176279 delta = 1.02550e-07
454 127292 integrals
455 iter 10 energy = -76.0462176279 delta = 1.89010e-08
456
457 HOMO is 5 A = -0.500598
458 LUMO is 6 A = 0.149626
459
460 total scf energy = -76.0462176279
461
462 Memory used for integral intermediates: 871938 Bytes
463 Memory used for integral storage: 15449059 Bytes
464 Size of global distributed array: 180000 Bytes
465 Beginning pass 1
466 Begin loop over shells (erep, 1.+2. q.t.)
467 working on shell pair ( 0 0), 2.2% complete
468 working on shell pair ( 3 2), 11.1% complete
469 working on shell pair ( 5 1), 20.0% complete
470 working on shell pair ( 6 3), 28.9% complete
471 working on shell pair ( 7 4), 37.8% complete
472 working on shell pair ( 8 4), 46.7% complete
473 working on shell pair ( 9 3), 55.6% complete
474 working on shell pair ( 10 1), 64.4% complete
475 working on shell pair ( 10 9), 73.3% complete
476 working on shell pair ( 11 6), 82.2% complete
477 working on shell pair ( 12 2), 91.1% complete
478 working on shell pair ( 12 10), 100.0% complete
479 End of loop over shells
480 Begin third q.t.
481 End of third q.t.
482 Begin fourth q.t.
483 End of fourth q.t.
484 Begin third and fourth q.b.t.
485 working on shell pair ( 0 0), 2.2% complete
486 working on shell pair ( 3 2), 11.1% complete
487 working on shell pair ( 5 1), 20.0% complete
488 working on shell pair ( 6 3), 28.9% complete
489 working on shell pair ( 7 4), 37.8% complete
490 working on shell pair ( 8 4), 46.7% complete
491 working on shell pair ( 9 3), 55.6% complete
492 working on shell pair ( 10 1), 64.4% complete
493 working on shell pair ( 10 9), 73.3% complete
494 working on shell pair ( 11 6), 82.2% complete
495 working on shell pair ( 12 2), 91.1% complete
496 working on shell pair ( 12 10), 100.0% complete
497 End of third and fourth q.b.t.
498 Done with pass 1
499
500 Largest first order coefficients (unique):
501 1 -0.04497848 5 A 5 A -> 11 A 11 A (+-+-)
502 2 -0.03593428 4 A 4 A -> 10 A 10 A (+-+-)
503 3 -0.03052531 5 A 4 A -> 11 A 10 A (+-+-)
504 4 -0.02777706 3 A 3 A -> 8 A 8 A (+-+-)
505 5 -0.02555396 5 A 4 A -> 11 A 10 A (++++)
506 6 0.02469724 5 A 3 A -> 11 A 12 A (+-+-)
507 7 -0.02433789 3 A 3 A -> 12 A 12 A (+-+-)
508 8 -0.02230554 4 A 4 A -> 8 A 8 A (+-+-)
509 9 0.02142438 4 A 3 A -> 10 A 12 A (+-+-)
510 10 -0.02109062 5 A 3 A -> 12 A 11 A (++++)
511
512 RHF energy [au]: -76.046217627884
513 MP2 correlation energy [au]: -0.236675212757
514 MP2 energy [au]: -76.282892840641
515
516 D1(MP2) = 0.00926878
517 S2 matrix 1-norm = 0.00659134
518 S2 matrix inf-norm = 0.02379199
519 S2 diagnostic = 0.00449848
520
521 Largest S2 values (unique determinants):
522 1 0.00472224 4 A -> 6 A
523 2 -0.00450655 3 A -> 12 A
524 3 0.00420068 3 A -> 7 A
525 4 -0.00418088 5 A -> 27 A
526 5 -0.00417744 3 A -> 18 A
527 6 0.00390041 4 A -> 28 A
528 7 0.00374821 3 A -> 29 A
529 8 -0.00352942 2 A -> 10 A
530 9 -0.00340568 3 A -> 21 A
531 10 -0.00333867 4 A -> 20 A
532
533 D2(MP1) = 0.11093323
534
535 CPHF: iter = 1 rms(P) = 0.0045846623 eps = 0.0000000100
536 CPHF: iter = 2 rms(P) = 0.0021512225 eps = 0.0000000100
537 CPHF: iter = 3 rms(P) = 0.0003484117 eps = 0.0000000100
538 CPHF: iter = 4 rms(P) = 0.0000364364 eps = 0.0000000100
539 CPHF: iter = 5 rms(P) = 0.0000077625 eps = 0.0000000100
540 CPHF: iter = 6 rms(P) = 0.0000010837 eps = 0.0000000100
541 CPHF: iter = 7 rms(P) = 0.0000000786 eps = 0.0000000100
542 CPHF: iter = 8 rms(P) = 0.0000000076 eps = 0.0000000100
543
544 Total MP2 gradient [au]:
545 1 O 0.0000000000 -0.0000000000 0.0012745544
546 2 H 0.0000086087 -0.0000000000 -0.0006372772
547 3 H -0.0000086087 0.0000000000 -0.0006372772
548
549 Max Gradient : 0.0012745544 0.0001000000 no
550 Max Displacement : 0.0032293462 0.0001000000 no
551 Gradient*Displace: 0.0000061298 0.0001000000 yes
552
553 taking step of size 0.006128
554
555 MBPT2: changing atomic coordinates:
556 Molecular formula: H2O
557 molecule<Molecule>: (
558 symmetry = c1
559 unit = "angstrom"
560 { n atoms geometry }={
561 1 O [ -0.0000000000 -0.0000000000 0.3993593090]
562 2 H [ 0.7466550391 0.0000000000 -0.1996796545]
563 3 H [ -0.7466550391 0.0000000000 -0.1996796545]
564 }
565 )
566 Atomic Masses:
567 15.99491 1.00783 1.00783
568 Using symmetric orthogonalization.
569 n(SO): 30
570 Maximum orthogonalization residual = 4.54437
571 Minimum orthogonalization residual = 0.0177201
572
573 Entered memgrp based MP2 routine
574 nproc = 1
575 Memory available per node: 32000000 Bytes
576 Static memory used per node: 22456 Bytes
577 Total memory used per node: 274856 Bytes
578 Memory required for one pass: 274856 Bytes
579 Minimum memory required: 81896 Bytes
580 Batch size: 5
581 npass rest nbasis nshell nfuncmax
582 1 0 30 13 5
583 nocc nvir nfzc nfzv
584 5 25 0 0
585
586 SCF::compute: energy accuracy = 1.0000000e-08
587
588 integral intermediate storage = 260598 bytes
589 integral cache = 31731962 bytes
590 nuclear repulsion energy = 9.1992563040
591
592 Using symmetric orthogonalization.
593 n(SO): 30
594 Maximum orthogonalization residual = 4.54437
595 Minimum orthogonalization residual = 0.0177201
596 127291 integrals
597 iter 1 energy = -76.0462692830 delta = 8.91056e-02
598 127292 integrals
599 iter 2 energy = -76.0462985526 delta = 6.27960e-04
600 127292 integrals
601 iter 3 energy = -76.0462992096 delta = 1.05758e-04
602 127292 integrals
603 iter 4 energy = -76.0462992346 delta = 1.46269e-05
604 127292 integrals
605 iter 5 energy = -76.0462992379 delta = 4.96139e-06
606 127292 integrals
607 iter 6 energy = -76.0462992382 delta = 1.01470e-06
608 127292 integrals
609 iter 7 energy = -76.0462992382 delta = 4.06713e-07
610 127292 integrals
611 iter 8 energy = -76.0462992382 delta = 8.95172e-08
612 127292 integrals
613 iter 9 energy = -76.0462992382 delta = 1.04104e-08
614
615 HOMO is 5 A = -0.500511
616 LUMO is 6 A = 0.149785
617
618 total scf energy = -76.0462992382
619
620 Memory used for integral intermediates: 871938 Bytes
621 Memory used for integral storage: 15449059 Bytes
622 Size of global distributed array: 180000 Bytes
623 Beginning pass 1
624 Begin loop over shells (erep, 1.+2. q.t.)
625 working on shell pair ( 0 0), 2.2% complete
626 working on shell pair ( 3 2), 11.1% complete
627 working on shell pair ( 5 1), 20.0% complete
628 working on shell pair ( 6 3), 28.9% complete
629 working on shell pair ( 7 4), 37.8% complete
630 working on shell pair ( 8 4), 46.7% complete
631 working on shell pair ( 9 3), 55.6% complete
632 working on shell pair ( 10 1), 64.4% complete
633 working on shell pair ( 10 9), 73.3% complete
634 working on shell pair ( 11 6), 82.2% complete
635 working on shell pair ( 12 2), 91.1% complete
636 working on shell pair ( 12 10), 100.0% complete
637 End of loop over shells
638 Begin third q.t.
639 End of third q.t.
640 Begin fourth q.t.
641 End of fourth q.t.
642 Begin third and fourth q.b.t.
643 working on shell pair ( 0 0), 2.2% complete
644 working on shell pair ( 3 2), 11.1% complete
645 working on shell pair ( 5 1), 20.0% complete
646 working on shell pair ( 6 3), 28.9% complete
647 working on shell pair ( 7 4), 37.8% complete
648 working on shell pair ( 8 4), 46.7% complete
649 working on shell pair ( 9 3), 55.6% complete
650 working on shell pair ( 10 1), 64.4% complete
651 working on shell pair ( 10 9), 73.3% complete
652 working on shell pair ( 11 6), 82.2% complete
653 working on shell pair ( 12 2), 91.1% complete
654 working on shell pair ( 12 10), 100.0% complete
655 End of third and fourth q.b.t.
656 Done with pass 1
657
658 Largest first order coefficients (unique):
659 1 -0.04497774 5 A 5 A -> 11 A 11 A (+-+-)
660 2 -0.03600874 4 A 4 A -> 10 A 10 A (+-+-)
661 3 -0.03055788 5 A 4 A -> 11 A 10 A (+-+-)
662 4 -0.02770846 3 A 3 A -> 8 A 8 A (+-+-)
663 5 -0.02559066 5 A 4 A -> 11 A 10 A (++++)
664 6 0.02468448 5 A 3 A -> 11 A 12 A (+-+-)
665 7 -0.02432534 3 A 3 A -> 12 A 12 A (+-+-)
666 8 -0.02228377 4 A 4 A -> 8 A 8 A (+-+-)
667 9 0.02143558 4 A 3 A -> 10 A 12 A (+-+-)
668 10 -0.02108019 5 A 3 A -> 12 A 11 A (++++)
669
670 RHF energy [au]: -76.046299238217
671 MP2 correlation energy [au]: -0.236596606826
672 MP2 energy [au]: -76.282895845043
673
674 D1(MP2) = 0.00924579
675 S2 matrix 1-norm = 0.00659735
676 S2 matrix inf-norm = 0.02376072
677 S2 diagnostic = 0.00448793
678
679 Largest S2 values (unique determinants):
680 1 -0.00470607 4 A -> 6 A
681 2 -0.00448074 3 A -> 12 A
682 3 0.00419442 3 A -> 7 A
683 4 0.00418059 5 A -> 27 A
684 5 -0.00416135 3 A -> 18 A
685 6 -0.00389972 4 A -> 28 A
686 7 -0.00374211 3 A -> 29 A
687 8 0.00351959 2 A -> 10 A
688 9 -0.00340658 3 A -> 21 A
689 10 0.00333852 4 A -> 20 A
690
691 D2(MP1) = 0.11084203
692
693 CPHF: iter = 1 rms(P) = 0.0045792957 eps = 0.0000000100
694 CPHF: iter = 2 rms(P) = 0.0021424069 eps = 0.0000000100
695 CPHF: iter = 3 rms(P) = 0.0003463418 eps = 0.0000000100
696 CPHF: iter = 4 rms(P) = 0.0000359482 eps = 0.0000000100
697 CPHF: iter = 5 rms(P) = 0.0000076703 eps = 0.0000000100
698 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
699 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
700 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
701
702 Total MP2 gradient [au]:
703 1 O 0.0000000000 -0.0000000000 0.0000091473
704 2 H 0.0000307882 -0.0000000000 -0.0000045736
705 3 H -0.0000307882 0.0000000000 -0.0000045736
706
707 Max Gradient : 0.0000307882 0.0001000000 yes
708 Max Displacement : 0.0001209411 0.0001000000 no
709 Gradient*Displace: 0.0000000067 0.0001000000 yes
710
711 taking step of size 0.000168
712
713 MBPT2: changing atomic coordinates:
714 Molecular formula: H2O
715 molecule<Molecule>: (
716 symmetry = c1
717 unit = "angstrom"
718 { n atoms geometry }={
719 1 O [ -0.0000000000 -0.0000000000 0.3993894871]
720 2 H [ 0.7465910399 0.0000000000 -0.1996947435]
721 3 H [ -0.7465910399 0.0000000000 -0.1996947435]
722 }
723 )
724 Atomic Masses:
725 15.99491 1.00783 1.00783
726 Using symmetric orthogonalization.
727 n(SO): 30
728 Maximum orthogonalization residual = 4.54452
729 Minimum orthogonalization residual = 0.0177179
730
731 Entered memgrp based MP2 routine
732 nproc = 1
733 Memory available per node: 32000000 Bytes
734 Static memory used per node: 22456 Bytes
735 Total memory used per node: 274856 Bytes
736 Memory required for one pass: 274856 Bytes
737 Minimum memory required: 81896 Bytes
738 Batch size: 5
739 npass rest nbasis nshell nfuncmax
740 1 0 30 13 5
741 nocc nvir nfzc nfzv
742 5 25 0 0
743
744 SCF::compute: energy accuracy = 1.0000000e-08
745
746 integral intermediate storage = 260598 bytes
747 integral cache = 31731962 bytes
748 nuclear repulsion energy = 9.1994861599
749
750 Using symmetric orthogonalization.
751 n(SO): 30
752 Maximum orthogonalization residual = 4.54452
753 Minimum orthogonalization residual = 0.0177179
754 127291 integrals
755 iter 1 energy = -76.0462992493 delta = 8.88940e-02
756 127292 integrals
757 iter 2 energy = -76.0462994569 delta = 1.06740e-05
758 127292 integrals
759 iter 3 energy = -76.0462994573 delta = 1.63564e-06
760 127292 integrals
761 iter 4 energy = -76.0462994573 delta = 2.86811e-07
762 127292 integrals
763 iter 5 energy = -76.0462994573 delta = 5.40531e-08
764 127292 integrals
765 iter 6 energy = -76.0462994573 delta = 2.87867e-08
766
767 HOMO is 5 A = -0.500516
768 LUMO is 6 A = 0.149785
769
770 total scf energy = -76.0462994573
771
772 Memory used for integral intermediates: 871938 Bytes
773 Memory used for integral storage: 15449059 Bytes
774 Size of global distributed array: 180000 Bytes
775 Beginning pass 1
776 Begin loop over shells (erep, 1.+2. q.t.)
777 working on shell pair ( 0 0), 2.2% complete
778 working on shell pair ( 3 2), 11.1% complete
779 working on shell pair ( 5 1), 20.0% complete
780 working on shell pair ( 6 3), 28.9% complete
781 working on shell pair ( 7 4), 37.8% complete
782 working on shell pair ( 8 4), 46.7% complete
783 working on shell pair ( 9 3), 55.6% complete
784 working on shell pair ( 10 1), 64.4% complete
785 working on shell pair ( 10 9), 73.3% complete
786 working on shell pair ( 11 6), 82.2% complete
787 working on shell pair ( 12 2), 91.1% complete
788 working on shell pair ( 12 10), 100.0% complete
789 End of loop over shells
790 Begin third q.t.
791 End of third q.t.
792 Begin fourth q.t.
793 End of fourth q.t.
794 Begin third and fourth q.b.t.
795 working on shell pair ( 0 0), 2.2% complete
796 working on shell pair ( 3 2), 11.1% complete
797 working on shell pair ( 5 1), 20.0% complete
798 working on shell pair ( 6 3), 28.9% complete
799 working on shell pair ( 7 4), 37.8% complete
800 working on shell pair ( 8 4), 46.7% complete
801 working on shell pair ( 9 3), 55.6% complete
802 working on shell pair ( 10 1), 64.4% complete
803 working on shell pair ( 10 9), 73.3% complete
804 working on shell pair ( 11 6), 82.2% complete
805 working on shell pair ( 12 2), 91.1% complete
806 working on shell pair ( 12 10), 100.0% complete
807 End of third and fourth q.b.t.
808 Done with pass 1
809
810 Largest first order coefficients (unique):
811 1 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-)
812 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-)
813 3 -0.03055692 5 A 4 A -> 11 A 10 A (+-+-)
814 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-)
815 5 -0.02558971 5 A 4 A -> 11 A 10 A (++++)
816 6 -0.02468486 5 A 3 A -> 11 A 12 A (+-+-)
817 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-)
818 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-)
819 9 -0.02143561 4 A 3 A -> 10 A 12 A (+-+-)
820 10 0.02108051 5 A 3 A -> 12 A 11 A (++++)
821
822 RHF energy [au]: -76.046299457311
823 MP2 correlation energy [au]: -0.236596390532
824 MP2 energy [au]: -76.282895847843
825
826 D1(MP2) = 0.00924578
827 S2 matrix 1-norm = 0.00659679
828 S2 matrix inf-norm = 0.02376013
829 S2 diagnostic = 0.00448787
830
831 Largest S2 values (unique determinants):
832 1 0.00470577 4 A -> 6 A
833 2 0.00448067 3 A -> 12 A
834 3 -0.00419474 3 A -> 7 A
835 4 -0.00418055 5 A -> 27 A
836 5 -0.00416133 3 A -> 18 A
837 6 0.00389958 4 A -> 28 A
838 7 0.00374206 3 A -> 29 A
839 8 -0.00351949 2 A -> 10 A
840 9 -0.00340647 3 A -> 21 A
841 10 -0.00333864 4 A -> 20 A
842
843 D2(MP1) = 0.11084103
844
845 CPHF: iter = 1 rms(P) = 0.0045788397 eps = 0.0000000100
846 CPHF: iter = 2 rms(P) = 0.0021422380 eps = 0.0000000100
847 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100
848 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100
849 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100
850 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
851 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
852 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
853
854 Total MP2 gradient [au]:
855 1 O -0.0000000000 -0.0000000000 -0.0000010795
856 2 H -0.0000009119 0.0000000000 0.0000005398
857 3 H 0.0000009119 0.0000000000 0.0000005398
858
859 Max Gradient : 0.0000010795 0.0001000000 yes
860 Max Displacement : 0.0000019382 0.0001000000 yes
861 Gradient*Displace: 0.0000000000 0.0001000000 yes
862
863 All convergence criteria have been met.
864 The optimization has converged.
865
866 Value of the MolecularEnergy: -76.2828958478
867
868 The external rank is 6
869 Computing molecular hessian from 7 displacements:
870 Starting at displacement: 0
871 Hessian options:
872 displacement: 0.01 bohr
873 gradient_accuracy: 1e-05 au
874 eliminate_cubic_terms: yes
875 only_totally_symmetric: no
876
877 Beginning displacement 0:
878 Molecule: setting point group to c1
879 Displacement is A in c1. Using point group c1 for displaced molecule.
880 Using symmetric orthogonalization.
881 n(SO): 30
882 Maximum orthogonalization residual = 4.54452
883 Minimum orthogonalization residual = 0.0177179
884
885 Entered memgrp based MP2 routine
886 nproc = 1
887 Memory available per node: 32000000 Bytes
888 Static memory used per node: 22456 Bytes
889 Total memory used per node: 274856 Bytes
890 Memory required for one pass: 274856 Bytes
891 Minimum memory required: 81896 Bytes
892 Batch size: 5
893 npass rest nbasis nshell nfuncmax
894 1 0 30 13 5
895 nocc nvir nfzc nfzv
896 5 25 0 0
897
898 SCF::compute: energy accuracy = 1.0000000e-08
899
900 integral intermediate storage = 260598 bytes
901 integral cache = 31731962 bytes
902 nuclear repulsion energy = 9.1994861599
903
904 Using symmetric orthogonalization.
905 n(SO): 30
906 Maximum orthogonalization residual = 4.54452
907 Minimum orthogonalization residual = 0.0177179
908 127291 integrals
909 iter 1 energy = -76.0462992726 delta = 8.88949e-02
910 127292 integrals
911 iter 2 energy = -76.0462994573 delta = 5.87550e-08
912 127292 integrals
913 iter 3 energy = -76.0462994573 delta = 2.76826e-08
914 127292 integrals
915 iter 4 energy = -76.0462994573 delta = 3.24535e-08
916
917 HOMO is 5 A = -0.500516
918 LUMO is 6 A = 0.149785
919
920 total scf energy = -76.0462994573
921
922 Memory used for integral intermediates: 871938 Bytes
923 Memory used for integral storage: 15449059 Bytes
924 Size of global distributed array: 180000 Bytes
925 Beginning pass 1
926 Begin loop over shells (erep, 1.+2. q.t.)
927 working on shell pair ( 0 0), 2.2% complete
928 working on shell pair ( 3 2), 11.1% complete
929 working on shell pair ( 5 1), 20.0% complete
930 working on shell pair ( 6 3), 28.9% complete
931 working on shell pair ( 7 4), 37.8% complete
932 working on shell pair ( 8 4), 46.7% complete
933 working on shell pair ( 9 3), 55.6% complete
934 working on shell pair ( 10 1), 64.4% complete
935 working on shell pair ( 10 9), 73.3% complete
936 working on shell pair ( 11 6), 82.2% complete
937 working on shell pair ( 12 2), 91.1% complete
938 working on shell pair ( 12 10), 100.0% complete
939 End of loop over shells
940 Begin third q.t.
941 End of third q.t.
942 Begin fourth q.t.
943 End of fourth q.t.
944 Begin third and fourth q.b.t.
945 working on shell pair ( 0 0), 2.2% complete
946 working on shell pair ( 3 2), 11.1% complete
947 working on shell pair ( 5 1), 20.0% complete
948 working on shell pair ( 6 3), 28.9% complete
949 working on shell pair ( 7 4), 37.8% complete
950 working on shell pair ( 8 4), 46.7% complete
951 working on shell pair ( 9 3), 55.6% complete
952 working on shell pair ( 10 1), 64.4% complete
953 working on shell pair ( 10 9), 73.3% complete
954 working on shell pair ( 11 6), 82.2% complete
955 working on shell pair ( 12 2), 91.1% complete
956 working on shell pair ( 12 10), 100.0% complete
957 End of third and fourth q.b.t.
958 Done with pass 1
959
960 Largest first order coefficients (unique):
961 1 -0.04497741 5 A 5 A -> 11 A 11 A (+-+-)
962 2 -0.03600678 4 A 4 A -> 10 A 10 A (+-+-)
963 3 0.03055692 5 A 4 A -> 11 A 10 A (+-+-)
964 4 -0.02770880 3 A 3 A -> 8 A 8 A (+-+-)
965 5 0.02558971 5 A 4 A -> 11 A 10 A (++++)
966 6 0.02468486 5 A 3 A -> 11 A 12 A (+-+-)
967 7 -0.02432583 3 A 3 A -> 12 A 12 A (+-+-)
968 8 -0.02228397 4 A 4 A -> 8 A 8 A (+-+-)
969 9 -0.02143561 4 A 3 A -> 10 A 12 A (+-+-)
970 10 -0.02108052 5 A 3 A -> 12 A 11 A (++++)
971
972 RHF energy [au]: -76.046299457311
973 MP2 correlation energy [au]: -0.236596390698
974 MP2 energy [au]: -76.282895848009
975
976 D1(MP2) = 0.00924578
977 S2 matrix 1-norm = 0.00659679
978 S2 matrix inf-norm = 0.02376013
979 S2 diagnostic = 0.00448787
980
981 Largest S2 values (unique determinants):
982 1 0.00470577 4 A -> 6 A
983 2 0.00448067 3 A -> 12 A
984 3 0.00419474 3 A -> 7 A
985 4 0.00418055 5 A -> 27 A
986 5 0.00416133 3 A -> 18 A
987 6 -0.00389958 4 A -> 28 A
988 7 -0.00374206 3 A -> 29 A
989 8 0.00351949 2 A -> 10 A
990 9 -0.00340647 3 A -> 21 A
991 10 -0.00333864 4 A -> 20 A
992
993 D2(MP1) = 0.11084103
994
995 CPHF: iter = 1 rms(P) = 0.0045788400 eps = 0.0000000100
996 CPHF: iter = 2 rms(P) = 0.0021422378 eps = 0.0000000100
997 CPHF: iter = 3 rms(P) = 0.0003463289 eps = 0.0000000100
998 CPHF: iter = 4 rms(P) = 0.0000359508 eps = 0.0000000100
999 CPHF: iter = 5 rms(P) = 0.0000076701 eps = 0.0000000100
1000 CPHF: iter = 6 rms(P) = 0.0000010751 eps = 0.0000000100
1001 CPHF: iter = 7 rms(P) = 0.0000000778 eps = 0.0000000100
1002 CPHF: iter = 8 rms(P) = 0.0000000075 eps = 0.0000000100
1003
1004 Total MP2 gradient [au]:
1005 1 O -0.0000000000 0.0000000000 -0.0000010796
1006 2 H -0.0000009080 -0.0000000000 0.0000005398
1007 3 H 0.0000009080 -0.0000000000 0.0000005398
1008
1009 Beginning displacement 1:
1010 Molecule: setting point group to c1
1011 Displacement is A in c1. Using point group c1 for displaced molecule.
1012 Using symmetric orthogonalization.
1013 n(SO): 30
1014 Maximum orthogonalization residual = 4.53372
1015 Minimum orthogonalization residual = 0.0179615
1016
1017 Entered memgrp based MP2 routine
1018 nproc = 1
1019 Memory available per node: 32000000 Bytes
1020 Static memory used per node: 22456 Bytes
1021 Total memory used per node: 274856 Bytes
1022 Memory required for one pass: 274856 Bytes
1023 Minimum memory required: 81896 Bytes
1024 Batch size: 5
1025 npass rest nbasis nshell nfuncmax
1026 1 0 30 13 5
1027 nocc nvir nfzc nfzv
1028 5 25 0 0
1029
1030 SCF::compute: energy accuracy = 1.0000000e-08
1031
1032 integral intermediate storage = 260598 bytes
1033 integral cache = 31731962 bytes
1034 nuclear repulsion energy = 9.1652196399
1035
1036 Using symmetric orthogonalization.
1037 n(SO): 30
1038 Maximum orthogonalization residual = 4.53372
1039 Minimum orthogonalization residual = 0.0179615
1040 127284 integrals
1041 iter 1 energy = -76.0459188137 delta = 8.85232e-02
1042 127292 integrals
1043 iter 2 energy = -76.0460574985 delta = 1.02483e-03
1044 127290 integrals
1045 iter 3 energy = -76.0460601286 delta = 1.58038e-04
1046 127292 integrals
1047 iter 4 energy = -76.0460603200 delta = 3.00284e-05
1048 127291 integrals
1049 iter 5 energy = -76.0460603510 delta = 1.00185e-05
1050 127290 integrals
1051 iter 6 energy = -76.0460603584 delta = 6.10719e-06
1052 127292 integrals
1053 iter 7 energy = -76.0460603587 delta = 1.05894e-06
1054 127291 integrals
1055 iter 8 energy = -76.0460603587 delta = 2.08079e-07
1056 127292 integrals
1057 iter 9 energy = -76.0460603587 delta = 5.02690e-08
1058 127292 integrals
1059 iter 10 energy = -76.0460603587 delta = 1.38497e-08
1060
1061 HOMO is 5 A = -0.500207
1062 LUMO is 6 A = 0.149364
1063
1064 total scf energy = -76.0460603587
1065
1066 Memory used for integral intermediates: 871938 Bytes
1067 Memory used for integral storage: 15449059 Bytes
1068 Size of global distributed array: 180000 Bytes
1069 Beginning pass 1
1070 Begin loop over shells (erep, 1.+2. q.t.)
1071 working on shell pair ( 0 0), 2.2% complete
1072 working on shell pair ( 3 2), 11.1% complete
1073 working on shell pair ( 5 1), 20.0% complete
1074 working on shell pair ( 6 3), 28.9% complete
1075 working on shell pair ( 7 4), 37.8% complete
1076 working on shell pair ( 8 4), 46.7% complete
1077 working on shell pair ( 9 3), 55.6% complete
1078 working on shell pair ( 10 1), 64.4% complete
1079 working on shell pair ( 10 9), 73.3% complete
1080 working on shell pair ( 11 6), 82.2% complete
1081 working on shell pair ( 12 2), 91.1% complete
1082 working on shell pair ( 12 10), 100.0% complete
1083 End of loop over shells
1084 Begin third q.t.
1085 End of third q.t.
1086 Begin fourth q.t.
1087 End of fourth q.t.
1088 Begin third and fourth q.b.t.
1089 working on shell pair ( 0 0), 2.2% complete
1090 working on shell pair ( 3 2), 11.1% complete
1091 working on shell pair ( 5 1), 20.0% complete
1092 working on shell pair ( 6 3), 28.9% complete
1093 working on shell pair ( 7 4), 37.8% complete
1094 working on shell pair ( 8 4), 46.7% complete
1095 working on shell pair ( 9 3), 55.6% complete
1096 working on shell pair ( 10 1), 64.4% complete
1097 working on shell pair ( 10 9), 73.3% complete
1098 working on shell pair ( 11 6), 82.2% complete
1099 working on shell pair ( 12 2), 91.1% complete
1100 working on shell pair ( 12 10), 100.0% complete
1101 End of third and fourth q.b.t.
1102 Done with pass 1
1103
1104 Largest first order coefficients (unique):
1105 1 -0.04501318 5 A 5 A -> 11 A 11 A (+-+-)
1106 2 -0.03603615 4 A 4 A -> 10 A 10 A (+-+-)
1107 3 -0.03057983 5 A 4 A -> 11 A 10 A (+-+-)
1108 4 -0.02783102 3 A 3 A -> 8 A 8 A (+-+-)
1109 5 -0.02560215 5 A 4 A -> 11 A 10 A (++++)
1110 6 0.02467483 5 A 3 A -> 11 A 12 A (+-+-)
1111 7 -0.02430365 3 A 3 A -> 12 A 12 A (+-+-)
1112 8 -0.02231557 4 A 4 A -> 8 A 8 A (+-+-)
1113 9 0.02140475 4 A 3 A -> 10 A 12 A (+-+-)
1114 10 -0.02107431 5 A 3 A -> 11 A 7 A (+-+-)
1115
1116 RHF energy [au]: -76.046060358680
1117 MP2 correlation energy [au]: -0.236803603083
1118 MP2 energy [au]: -76.282863961763
1119
1120 D1(MP2) = 0.00930138
1121 S2 matrix 1-norm = 0.00664501
1122 S2 matrix inf-norm = 0.02407348
1123 S2 diagnostic = 0.00451852
1124
1125 Largest S2 values (unique determinants):
1126 1 0.00477472 4 A -> 6 A
1127 2 -0.00454839 3 A -> 12 A
1128 3 0.00420068 3 A -> 18 A
1129 4 0.00418575 5 A -> 27 A
1130 5 -0.00417532 3 A -> 7 A
1131 6 0.00391561 4 A -> 28 A
1132 7 0.00376075 3 A -> 29 A
1133 8 -0.00355294 2 A -> 10 A
1134 9 -0.00341615 3 A -> 21 A
1135 10 -0.00332683 4 A -> 20 A
1136
1137 D2(MP1) = 0.11116447
1138
1139 CPHF: iter = 1 rms(P) = 0.0046394917 eps = 0.0000000100
1140 CPHF: iter = 2 rms(P) = 0.0021811848 eps = 0.0000000100
1141 CPHF: iter = 3 rms(P) = 0.0003525921 eps = 0.0000000100
1142 CPHF: iter = 4 rms(P) = 0.0000368281 eps = 0.0000000100
1143 CPHF: iter = 5 rms(P) = 0.0000079128 eps = 0.0000000100
1144 CPHF: iter = 6 rms(P) = 0.0000010998 eps = 0.0000000100
1145 CPHF: iter = 7 rms(P) = 0.0000000798 eps = 0.0000000100
1146 CPHF: iter = 8 rms(P) = 0.0000000078 eps = 0.0000000100
1147
1148 Total MP2 gradient [au]:
1149 1 O 0.0027501303 -0.0000000000 0.0039751030
1150 2 H 0.0018449768 0.0000000000 -0.0008895234
1151 3 H -0.0045951072 0.0000000000 -0.0030855796
1152
1153 Beginning displacement 2:
1154 Molecule: setting point group to c1
1155 Displacement is A in c1. Using point group c1 for displaced molecule.
1156 Using symmetric orthogonalization.
1157 n(SO): 30
1158 Maximum orthogonalization residual = 4.54799
1159 Minimum orthogonalization residual = 0.0176283
1160
1161 Entered memgrp based MP2 routine
1162 nproc = 1
1163 Memory available per node: 32000000 Bytes
1164 Static memory used per node: 22456 Bytes
1165 Total memory used per node: 274856 Bytes
1166 Memory required for one pass: 274856 Bytes
1167 Minimum memory required: 81896 Bytes
1168 Batch size: 5
1169 npass rest nbasis nshell nfuncmax
1170 1 0 30 13 5
1171 nocc nvir nfzc nfzv
1172 5 25 0 0
1173
1174 SCF::compute: energy accuracy = 1.0000000e-08
1175
1176 integral intermediate storage = 260598 bytes
1177 integral cache = 31731962 bytes
1178 nuclear repulsion energy = 9.2116266728
1179
1180 Using symmetric orthogonalization.
1181 n(SO): 30
1182 Maximum orthogonalization residual = 4.54799
1183 Minimum orthogonalization residual = 0.0176283
1184 127291 integrals
1185 iter 1 energy = -76.0459735792 delta = 8.94699e-02
1186 127292 integrals
1187 iter 2 energy = -76.0463070777 delta = 1.58771e-03
1188 127292 integrals
1189 iter 3 energy = -76.0463133135 delta = 2.40965e-04
1190 127292 integrals
1191 iter 4 energy = -76.0463137746 delta = 4.41144e-05
1192 127292 integrals
1193 iter 5 energy = -76.0463138370 delta = 1.38170e-05
1194 127291 integrals
1195 iter 6 energy = -76.0463138529 delta = 8.51187e-06
1196 127292 integrals
1197 iter 7 energy = -76.0463138534 delta = 1.59512e-06
1198 127292 integrals
1199 iter 8 energy = -76.0463138535 delta = 3.04417e-07
1200 127292 integrals
1201 iter 9 energy = -76.0463138535 delta = 7.50932e-08
1202 127292 integrals
1203 iter 10 energy = -76.0463138535 delta = 2.11541e-08
1204
1205 HOMO is 5 A = -0.500618
1206 LUMO is 6 A = 0.149923
1207
1208 total scf energy = -76.0463138535
1209
1210 Memory used for integral intermediates: 871938 Bytes
1211 Memory used for integral storage: 15449059 Bytes
1212 Size of global distributed array: 180000 Bytes
1213 Beginning pass 1
1214 Begin loop over shells (erep, 1.+2. q.t.)
1215 working on shell pair ( 0 0), 2.2% complete
1216 working on shell pair ( 3 2), 11.1% complete
1217 working on shell pair ( 5 1), 20.0% complete
1218 working on shell pair ( 6 3), 28.9% complete
1219 working on shell pair ( 7 4), 37.8% complete
1220 working on shell pair ( 8 4), 46.7% complete
1221 working on shell pair ( 9 3), 55.6% complete
1222 working on shell pair ( 10 1), 64.4% complete
1223 working on shell pair ( 10 9), 73.3% complete
1224 working on shell pair ( 11 6), 82.2% complete
1225 working on shell pair ( 12 2), 91.1% complete
1226 working on shell pair ( 12 10), 100.0% complete
1227 End of loop over shells
1228 Begin third q.t.
1229 End of third q.t.
1230 Begin fourth q.t.
1231 End of fourth q.t.
1232 Begin third and fourth q.b.t.
1233 working on shell pair ( 0 0), 2.2% complete
1234 working on shell pair ( 3 2), 11.1% complete
1235 working on shell pair ( 5 1), 20.0% complete
1236 working on shell pair ( 6 3), 28.9% complete
1237 working on shell pair ( 7 4), 37.8% complete
1238 working on shell pair ( 8 4), 46.7% complete
1239 working on shell pair ( 9 3), 55.6% complete
1240 working on shell pair ( 10 1), 64.4% complete
1241 working on shell pair ( 10 9), 73.3% complete
1242 working on shell pair ( 11 6), 82.2% complete
1243 working on shell pair ( 12 2), 91.1% complete
1244 working on shell pair ( 12 10), 100.0% complete
1245 End of third and fourth q.b.t.
1246 Done with pass 1
1247
1248 Largest first order coefficients (unique):
1249 1 -0.04496419 5 A 5 A -> 11 A 11 A (+-+-)
1250 2 -0.03599659 4 A 4 A -> 10 A 10 A (+-+-)
1251 3 0.03054818 5 A 4 A -> 11 A 10 A (+-+-)
1252 4 -0.02762770 3 A 3 A -> 8 A 8 A (+-+-)
1253 5 0.02558532 5 A 4 A -> 11 A 10 A (++++)
1254 6 -0.02468442 5 A 3 A -> 11 A 12 A (+-+-)
1255 7 -0.02432842 3 A 3 A -> 12 A 12 A (+-+-)
1256 8 -0.02227983 4 A 4 A -> 8 A 8 A (+-+-)
1257 9 0.02144187 4 A 3 A -> 10 A 12 A (+-+-)
1258 10 0.02108045 5 A 3 A -> 12 A 11 A (++++)
1259
1260 RHF energy [au]: -76.046313853469
1261 MP2 correlation energy [au]: -0.236520816409
1262 MP2 energy [au]: -76.282834669877
1263
1264 D1(MP2) = 0.00923253
1265 S2 matrix 1-norm = 0.00659313
1266 S2 matrix inf-norm = 0.02426021
1267 S2 diagnostic = 0.00447731
1268
1269 Largest S2 values (unique determinants):
1270 1 0.00468083 4 A -> 6 A
1271 2 0.00445539 3 A -> 12 A
1272 3 -0.00420057 3 A -> 7 A
1273 4 0.00417870 5 A -> 27 A
1274 5 0.00414310 3 A -> 18 A
1275 6 0.00389432 4 A -> 28 A
1276 7 0.00373427 3 A -> 29 A
1277 8 -0.00350672 2 A -> 10 A
1278 9 -0.00340362 3 A -> 21 A
1279 10 0.00334296 4 A -> 20 A
1280
1281 D2(MP1) = 0.11076739
1282
1283 CPHF: iter = 1 rms(P) = 0.0045587602 eps = 0.0000000100
1284 CPHF: iter = 2 rms(P) = 0.0021300717 eps = 0.0000000100
1285 CPHF: iter = 3 rms(P) = 0.0003442702 eps = 0.0000000100
1286 CPHF: iter = 4 rms(P) = 0.0000356555 eps = 0.0000000100
1287 CPHF: iter = 5 rms(P) = 0.0000075861 eps = 0.0000000100
1288 CPHF: iter = 6 rms(P) = 0.0000010676 eps = 0.0000000100
1289 CPHF: iter = 7 rms(P) = 0.0000000781 eps = 0.0000000100
1290 CPHF: iter = 8 rms(P) = 0.0000000079 eps = 0.0000000100
1291
1292 Total MP2 gradient [au]:
1293 1 O 0.0090243371 0.0000000000 -0.0016115727
1294 2 H -0.0056824683 0.0000000000 0.0044314799
1295 3 H -0.0033418688 -0.0000000000 -0.0028199072
1296
1297 Beginning displacement 3:
1298 Molecule: setting point group to c1
1299 Displacement is A in c1. Using point group c1 for displaced molecule.
1300 Using symmetric orthogonalization.
1301 n(SO): 30
1302 Maximum orthogonalization residual = 4.54625
1303 Minimum orthogonalization residual = 0.017564
1304
1305 Entered memgrp based MP2 routine
1306 nproc = 1
1307 Memory available per node: 32000000 Bytes
1308 Static memory used per node: 22456 Bytes
1309 Total memory used per node: 274856 Bytes
1310 Memory required for one pass: 274856 Bytes
1311 Minimum memory required: 81896 Bytes
1312 Batch size: 5
1313 npass rest nbasis nshell nfuncmax
1314 1 0 30 13 5
1315 nocc nvir nfzc nfzv
1316 5 25 0 0
1317
1318 SCF::compute: energy accuracy = 1.0000000e-08
1319
1320 integral intermediate storage = 260598 bytes
1321 integral cache = 31731962 bytes
1322 nuclear repulsion energy = 9.2295405113
1323
1324 Using symmetric orthogonalization.
1325 n(SO): 30
1326 Maximum orthogonalization residual = 4.54625
1327 Minimum orthogonalization residual = 0.017564
1328 127291 integrals
1329 iter 1 energy = -76.0461241602 delta = 8.93831e-02
1330 127292 integrals
1331 iter 2 energy = -76.0465523160 delta = 1.89301e-03
1332 127292 integrals
1333 iter 3 energy = -76.0465609521 delta = 3.03597e-04
1334 127292 integrals
1335 iter 4 energy = -76.0465615498 delta = 5.21579e-05
1336 127292 integrals
1337 iter 5 energy = -76.0465616245 delta = 1.71841e-05
1338 127292 integrals
1339 iter 6 energy = -76.0465616316 delta = 5.57979e-06
1340 127292 integrals
1341 iter 7 energy = -76.0465616320 delta = 1.04848e-06
1342 127292 integrals
1343 iter 8 energy = -76.0465616320 delta = 4.08074e-07
1344 127292 integrals
1345 iter 9 energy = -76.0465616320 delta = 7.66294e-08
1346 127292 integrals
1347 iter 10 energy = -76.0465616320 delta = 2.14693e-08
1348
1349 HOMO is 5 A = -0.500515
1350 LUMO is 6 A = 0.150372
1351
1352 total scf energy = -76.0465616320
1353
1354 Memory used for integral intermediates: 871938 Bytes
1355 Memory used for integral storage: 15449059 Bytes
1356 Size of global distributed array: 180000 Bytes
1357 Beginning pass 1
1358 Begin loop over shells (erep, 1.+2. q.t.)
1359 working on shell pair ( 0 0), 2.2% complete
1360 working on shell pair ( 3 2), 11.1% complete
1361 working on shell pair ( 5 1), 20.0% complete
1362 working on shell pair ( 6 3), 28.9% complete
1363 working on shell pair ( 7 4), 37.8% complete
1364 working on shell pair ( 8 4), 46.7% complete
1365 working on shell pair ( 9 3), 55.6% complete
1366 working on shell pair ( 10 1), 64.4% complete
1367 working on shell pair ( 10 9), 73.3% complete
1368 working on shell pair ( 11 6), 82.2% complete
1369 working on shell pair ( 12 2), 91.1% complete
1370 working on shell pair ( 12 10), 100.0% complete
1371 End of loop over shells
1372 Begin third q.t.
1373 End of third q.t.
1374 Begin fourth q.t.
1375 End of fourth q.t.
1376 Begin third and fourth q.b.t.
1377 working on shell pair ( 0 0), 2.2% complete
1378 working on shell pair ( 3 2), 11.1% complete
1379 working on shell pair ( 5 1), 20.0% complete
1380 working on shell pair ( 6 3), 28.9% complete
1381 working on shell pair ( 7 4), 37.8% complete
1382 working on shell pair ( 8 4), 46.7% complete
1383 working on shell pair ( 9 3), 55.6% complete
1384 working on shell pair ( 10 1), 64.4% complete
1385 working on shell pair ( 10 9), 73.3% complete
1386 working on shell pair ( 11 6), 82.2% complete
1387 working on shell pair ( 12 2), 91.1% complete
1388 working on shell pair ( 12 10), 100.0% complete
1389 End of third and fourth q.b.t.
1390 Done with pass 1
1391
1392 Largest first order coefficients (unique):
1393 1 -0.04495412 5 A 5 A -> 11 A 11 A (+-+-)
1394 2 -0.03614762 4 A 4 A -> 10 A 10 A (+-+-)
1395 3 -0.03061247 5 A 4 A -> 11 A 10 A (+-+-)
1396 4 -0.02748318 3 A 3 A -> 8 A 8 A (+-+-)
1397 5 -0.02566033 5 A 4 A -> 11 A 10 A (++++)
1398 6 -0.02466314 5 A 3 A -> 11 A 12 A (+-+-)
1399 7 -0.02431227 3 A 3 A -> 12 A 12 A (+-+-)
1400 8 -0.02221712 4 A 4 A -> 8 A 8 A (+-+-)
1401 9 -0.02147746 4 A 3 A -> 10 A 12 A (+-+-)
1402 10 0.02106379 5 A 3 A -> 12 A 11 A (++++)
1403
1404 RHF energy [au]: -76.046561632009
1405 MP2 correlation energy [au]: -0.236306435909
1406 MP2 energy [au]: -76.282868067917
1407
1408 D1(MP2) = 0.00916494
1409 S2 matrix 1-norm = 0.00658305
1410 S2 matrix inf-norm = 0.02363167
1411 S2 diagnostic = 0.00444750
1412
1413 Largest S2 values (unique determinants):
1414 1 -0.00462966 4 A -> 6 A
1415 2 0.00438503 3 A -> 12 A
1416 3 0.00419374 3 A -> 7 A
1417 4 -0.00417681 5 A -> 27 A
1418 5 0.00410169 3 A -> 18 A
1419 6 -0.00388870 4 A -> 28 A
1420 7 -0.00371775 3 A -> 29 A
1421 8 0.00347813 2 A -> 10 A
1422 9 -0.00340354 3 A -> 21 A
1423 10 -0.00334301 4 A -> 20 A
1424
1425 D2(MP1) = 0.11045703
1426
1427 CPHF: iter = 1 rms(P) = 0.0045312205 eps = 0.0000000100
1428 CPHF: iter = 2 rms(P) = 0.0021003055 eps = 0.0000000100
1429 CPHF: iter = 3 rms(P) = 0.0003382327 eps = 0.0000000100
1430 CPHF: iter = 4 rms(P) = 0.0000344258 eps = 0.0000000100
1431 CPHF: iter = 5 rms(P) = 0.0000073345 eps = 0.0000000100
1432 CPHF: iter = 6 rms(P) = 0.0000010426 eps = 0.0000000100
1433 CPHF: iter = 7 rms(P) = 0.0000000748 eps = 0.0000000100
1434 CPHF: iter = 8 rms(P) = 0.0000000072 eps = 0.0000000100
1435
1436 Total MP2 gradient [au]:
1437 1 O -0.0003290590 0.0000000000 -0.0051586436
1438 2 H -0.0017775295 -0.0000000000 0.0024482849
1439 3 H 0.0021065886 -0.0000000000 0.0027103587
1440
1441 Beginning displacement 4:
1442 Molecule: setting point group to c1
1443 Displacement is A in c1. Using point group c1 for displaced molecule.
1444 Using symmetric orthogonalization.
1445 n(SO): 30
1446 Maximum orthogonalization residual = 4.55535
1447 Minimum orthogonalization residual = 0.0174761
1448
1449 Entered memgrp based MP2 routine
1450 nproc = 1
1451 Memory available per node: 32000000 Bytes
1452 Static memory used per node: 22456 Bytes
1453 Total memory used per node: 274856 Bytes
1454 Memory required for one pass: 274856 Bytes
1455 Minimum memory required: 81896 Bytes
1456 Batch size: 5
1457 npass rest nbasis nshell nfuncmax
1458 1 0 30 13 5
1459 nocc nvir nfzc nfzv
1460 5 25 0 0
1461
1462 SCF::compute: energy accuracy = 1.0000000e-08
1463
1464 integral intermediate storage = 260598 bytes
1465 integral cache = 31731962 bytes
1466 nuclear repulsion energy = 9.2340462280
1467
1468 Using symmetric orthogonalization.
1469 n(SO): 30
1470 Maximum orthogonalization residual = 4.55535
1471 Minimum orthogonalization residual = 0.0174761
1472 127291 integrals
1473 iter 1 energy = -76.0463027268 delta = 8.86084e-02
1474 127292 integrals
1475 iter 2 energy = -76.0464700748 delta = 1.17208e-03
1476 127292 integrals
1477 iter 3 energy = -76.0464733864 delta = 1.96083e-04
1478 127292 integrals
1479 iter 4 energy = -76.0464734783 delta = 2.81297e-05
1480 127292 integrals
1481 iter 5 energy = -76.0464734883 delta = 6.26134e-06
1482 127291 integrals
1483 iter 6 energy = -76.0464734905 delta = 3.21588e-06
1484 127292 integrals
1485 iter 7 energy = -76.0464734908 delta = 1.23311e-06
1486 127292 integrals
1487 iter 8 energy = -76.0464734908 delta = 1.99811e-07
1488 127292 integrals
1489 iter 9 energy = -76.0464734908 delta = 2.91408e-08
1490
1491 HOMO is 5 A = -0.500830
1492 LUMO is 6 A = 0.150197
1493
1494 total scf energy = -76.0464734908
1495
1496 Memory used for integral intermediates: 871938 Bytes
1497 Memory used for integral storage: 15449059 Bytes
1498 Size of global distributed array: 180000 Bytes
1499 Beginning pass 1
1500 Begin loop over shells (erep, 1.+2. q.t.)
1501 working on shell pair ( 0 0), 2.2% complete
1502 working on shell pair ( 3 2), 11.1% complete
1503 working on shell pair ( 5 1), 20.0% complete
1504 working on shell pair ( 6 3), 28.9% complete
1505 working on shell pair ( 7 4), 37.8% complete
1506 working on shell pair ( 8 4), 46.7% complete
1507 working on shell pair ( 9 3), 55.6% complete
1508 working on shell pair ( 10 1), 64.4% complete
1509 working on shell pair ( 10 9), 73.3% complete
1510 working on shell pair ( 11 6), 82.2% complete
1511 working on shell pair ( 12 2), 91.1% complete
1512 working on shell pair ( 12 10), 100.0% complete
1513 End of loop over shells
1514 Begin third q.t.
1515 End of third q.t.
1516 Begin fourth q.t.
1517 End of fourth q.t.
1518 Begin third and fourth q.b.t.
1519 working on shell pair ( 0 0), 2.2% complete
1520 working on shell pair ( 3 2), 11.1% complete
1521 working on shell pair ( 5 1), 20.0% complete
1522 working on shell pair ( 6 3), 28.9% complete
1523 working on shell pair ( 7 4), 37.8% complete
1524 working on shell pair ( 8 4), 46.7% complete
1525 working on shell pair ( 9 3), 55.6% complete
1526 working on shell pair ( 10 1), 64.4% complete
1527 working on shell pair ( 10 9), 73.3% complete
1528 working on shell pair ( 11 6), 82.2% complete
1529 working on shell pair ( 12 2), 91.1% complete
1530 working on shell pair ( 12 10), 100.0% complete
1531 End of third and fourth q.b.t.
1532 Done with pass 1
1533
1534 Largest first order coefficients (unique):
1535 1 -0.04494068 5 A 5 A -> 11 A 11 A (+-+-)
1536 2 -0.03597564 4 A 4 A -> 10 A 10 A (+-+-)
1537 3 -0.03053267 5 A 4 A -> 11 A 10 A (+-+-)
1538 4 -0.02757817 3 A 3 A -> 8 A 8 A (+-+-)
1539 5 -0.02557630 5 A 4 A -> 11 A 10 A (++++)
1540 6 -0.02469379 5 A 3 A -> 11 A 12 A (+-+-)
1541 7 -0.02434725 3 A 3 A -> 12 A 12 A (+-+-)
1542 8 -0.02225289 4 A 4 A -> 8 A 8 A (+-+-)
1543 9 -0.02146461 4 A 3 A -> 10 A 12 A (+-+-)
1544 10 0.02108950 5 A 3 A -> 12 A 11 A (++++)
1545
1546 RHF energy [au]: -76.046473490815
1547 MP2 correlation energy [au]: -0.236389756175
1548 MP2 energy [au]: -76.282863246990
1549
1550 D1(MP2) = 0.00919215
1551 S2 matrix 1-norm = 0.00655660
1552 S2 matrix inf-norm = 0.02379711
1553 S2 diagnostic = 0.00445769
1554
1555 Largest S2 values (unique determinants):
1556 1 0.00463725 4 A -> 6 A
1557 2 0.00441302 3 A -> 12 A
1558 3 0.00421395 3 A -> 7 A
1559 4 -0.00417527 5 A -> 27 A
1560 5 0.00412095 3 A -> 18 A
1561 6 0.00388357 4 A -> 28 A
1562 7 0.00372307 3 A -> 29 A
1563 8 0.00348573 2 A -> 10 A
1564 9 -0.00339721 3 A -> 21 A
1565 10 -0.00335050 4 A -> 20 A
1566
1567 D2(MP1) = 0.11052730
1568
1569 CPHF: iter = 1 rms(P) = 0.0045187244 eps = 0.0000000100
1570 CPHF: iter = 2 rms(P) = 0.0021041361 eps = 0.0000000100
1571 CPHF: iter = 3 rms(P) = 0.0003401810 eps = 0.0000000100
1572 CPHF: iter = 4 rms(P) = 0.0000351035 eps = 0.0000000100
1573 CPHF: iter = 5 rms(P) = 0.0000074332 eps = 0.0000000100
1574 CPHF: iter = 6 rms(P) = 0.0000010509 eps = 0.0000000100
1575 CPHF: iter = 7 rms(P) = 0.0000000760 eps = 0.0000000100
1576 CPHF: iter = 8 rms(P) = 0.0000000073 eps = 0.0000000100
1577
1578 Total MP2 gradient [au]:
1579 1 O -0.0028723485 0.0000000000 -0.0041247753
1580 2 H -0.0018748167 -0.0000000000 0.0009043109
1581 3 H 0.0047471652 -0.0000000000 0.0032204644
1582
1583 Beginning displacement 5:
1584 Molecule: setting point group to c1
1585 Displacement is A in c1. Using point group c1 for displaced molecule.
1586 Using symmetric orthogonalization.
1587 n(SO): 30
1588 Maximum orthogonalization residual = 4.54107
1589 Minimum orthogonalization residual = 0.0177919
1590
1591 Entered memgrp based MP2 routine
1592 nproc = 1
1593 Memory available per node: 32000000 Bytes
1594 Static memory used per node: 22456 Bytes
1595 Total memory used per node: 274856 Bytes
1596 Memory required for one pass: 274856 Bytes
1597 Minimum memory required: 81896 Bytes
1598 Batch size: 5
1599 npass rest nbasis nshell nfuncmax
1600 1 0 30 13 5
1601 nocc nvir nfzc nfzv
1602 5 25 0 0
1603
1604 SCF::compute: energy accuracy = 1.0000000e-08
1605
1606 integral intermediate storage = 260598 bytes
1607 integral cache = 31731962 bytes
1608 nuclear repulsion energy = 9.1878666038
1609
1610 Using symmetric orthogonalization.
1611 n(SO): 30
1612 Maximum orthogonalization residual = 4.54107
1613 Minimum orthogonalization residual = 0.0177919
1614 127291 integrals
1615 iter 1 energy = -76.0458305572 delta = 8.83863e-02
1616 127292 integrals
1617 iter 2 energy = -76.0461572016 delta = 1.49990e-03
1618 127292 integrals
1619 iter 3 energy = -76.0461634244 delta = 2.34610e-04
1620 127292 integrals
1621 iter 4 energy = -76.0461638986 delta = 4.46301e-05
1622 127292 integrals
1623 iter 5 energy = -76.0461639705 delta = 1.46175e-05
1624 127291 integrals
1625 iter 6 energy = -76.0461639884 delta = 9.05882e-06
1626 127292 integrals
1627 iter 7 energy = -76.0461639889 delta = 1.66557e-06
1628 127292 integrals
1629 iter 8 energy = -76.0461639890 delta = 3.14257e-07
1630 127292 integrals
1631 iter 9 energy = -76.0461639890 delta = 8.01758e-08
1632 127292 integrals
1633 iter 10 energy = -76.0461639890 delta = 2.22549e-08
1634
1635 HOMO is 5 A = -0.500422
1636 LUMO is 6 A = 0.149620
1637
1638 total scf energy = -76.0461639890
1639
1640 Memory used for integral intermediates: 871938 Bytes
1641 Memory used for integral storage: 15449059 Bytes
1642 Size of global distributed array: 180000 Bytes
1643 Beginning pass 1
1644 Begin loop over shells (erep, 1.+2. q.t.)
1645 working on shell pair ( 0 0), 2.2% complete
1646 working on shell pair ( 3 2), 11.1% complete
1647 working on shell pair ( 5 1), 20.0% complete
1648 working on shell pair ( 6 3), 28.9% complete
1649 working on shell pair ( 7 4), 37.8% complete
1650 working on shell pair ( 8 4), 46.7% complete
1651 working on shell pair ( 9 3), 55.6% complete
1652 working on shell pair ( 10 1), 64.4% complete
1653 working on shell pair ( 10 9), 73.3% complete
1654 working on shell pair ( 11 6), 82.2% complete
1655 working on shell pair ( 12 2), 91.1% complete
1656 working on shell pair ( 12 10), 100.0% complete
1657 End of loop over shells
1658 Begin third q.t.
1659 End of third q.t.
1660 Begin fourth q.t.
1661 End of fourth q.t.
1662 Begin third and fourth q.b.t.
1663 working on shell pair ( 0 0), 2.2% complete
1664 working on shell pair ( 3 2), 11.1% complete
1665 working on shell pair ( 5 1), 20.0% complete
1666 working on shell pair ( 6 3), 28.9% complete
1667 working on shell pair ( 7 4), 37.8% complete
1668 working on shell pair ( 8 4), 46.7% complete
1669 working on shell pair ( 9 3), 55.6% complete
1670 working on shell pair ( 10 1), 64.4% complete
1671 working on shell pair ( 10 9), 73.3% complete
1672 working on shell pair ( 11 6), 82.2% complete
1673 working on shell pair ( 12 2), 91.1% complete
1674 working on shell pair ( 12 10), 100.0% complete
1675 End of third and fourth q.b.t.
1676 Done with pass 1
1677
1678 Largest first order coefficients (unique):
1679 1 -0.04498860 5 A 5 A -> 11 A 11 A (+-+-)
1680 2 -0.03600536 4 A 4 A -> 10 A 10 A (+-+-)
1681 3 0.03055895 5 A 4 A -> 11 A 10 A (+-+-)
1682 4 -0.02772222 3 A 3 A -> 8 A 8 A (+-+-)
1683 5 0.02558831 5 A 4 A -> 11 A 10 A (++++)
1684 6 -0.02467998 5 A 3 A -> 11 A 12 A (+-+-)
1685 7 -0.02431564 3 A 3 A -> 12 A 12 A (+-+-)
1686 8 -0.02230450 4 A 4 A -> 8 A 8 A (+-+-)
1687 9 0.02142000 4 A 3 A -> 10 A 12 A (+-+-)
1688 10 0.02107566 5 A 3 A -> 12 A 11 A (++++)
1689
1690 RHF energy [au]: -76.046163988974
1691 MP2 correlation energy [au]: -0.236671635784
1692 MP2 energy [au]: -76.282835624757
1693
1694 D1(MP2) = 0.00927288
1695 S2 matrix 1-norm = 0.00662269
1696 S2 matrix inf-norm = 0.02436197
1697 S2 diagnostic = 0.00449932
1698
1699 Largest S2 values (unique determinants):
1700 1 -0.00472941 4 A -> 6 A
1701 2 -0.00450476 3 A -> 12 A
1702 3 -0.00418858 3 A -> 7 A
1703 4 -0.00418226 5 A -> 27 A
1704 5 0.00417221 3 A -> 18 A
1705 6 -0.00390517 4 A -> 28 A
1706 7 -0.00374784 3 A -> 29 A
1707 8 0.00353077 2 A -> 10 A
1708 9 0.00340980 3 A -> 21 A
1709 10 0.00333513 4 A -> 20 A
1710
1711 D2(MP1) = 0.11099507
1712
1713 CPHF: iter = 1 rms(P) = 0.0046000872 eps = 0.0000000100
1714 CPHF: iter = 2 rms(P) = 0.0021572669 eps = 0.0000000100
1715 CPHF: iter = 3 rms(P) = 0.0003487468 eps = 0.0000000100
1716 CPHF: iter = 4 rms(P) = 0.0000363077 eps = 0.0000000100
1717 CPHF: iter = 5 rms(P) = 0.0000077612 eps = 0.0000000100
1718 CPHF: iter = 6 rms(P) = 0.0000010854 eps = 0.0000000100
1719 CPHF: iter = 7 rms(P) = 0.0000000795 eps = 0.0000000100
1720 CPHF: iter = 8 rms(P) = 0.0000000081 eps = 0.0000000100
1721
1722 Total MP2 gradient [au]:
1723 1 O -0.0088842434 0.0000000000 0.0013011040
1724 2 H 0.0054595206 -0.0000000000 -0.0042109078
1725 3 H 0.0034247228 -0.0000000000 0.0029098038
1726
1727 Beginning displacement 6:
1728 Molecule: setting point group to c1
1729 Displacement is A in c1. Using point group c1 for displaced molecule.
1730 Using symmetric orthogonalization.
1731 n(SO): 30
1732 Maximum orthogonalization residual = 4.54274
1733 Minimum orthogonalization residual = 0.0178793
1734
1735 Entered memgrp based MP2 routine
1736 nproc = 1
1737 Memory available per node: 32000000 Bytes
1738 Static memory used per node: 22456 Bytes
1739 Total memory used per node: 274856 Bytes
1740 Memory required for one pass: 274856 Bytes
1741 Minimum memory required: 81896 Bytes
1742 Batch size: 5
1743 npass rest nbasis nshell nfuncmax
1744 1 0 30 13 5
1745 nocc nvir nfzc nfzv
1746 5 25 0 0
1747
1748 SCF::compute: energy accuracy = 1.0000000e-08
1749
1750 integral intermediate storage = 260598 bytes
1751 integral cache = 31731962 bytes
1752 nuclear repulsion energy = 9.1693570884
1753
1754 Using symmetric orthogonalization.
1755 n(SO): 30
1756 Maximum orthogonalization residual = 4.54274
1757 Minimum orthogonalization residual = 0.0178793
1758 127291 integrals
1759 iter 1 energy = -76.0455449191 delta = 8.84708e-02
1760 127292 integrals
1761 iter 2 energy = -76.0459677129 delta = 1.82868e-03
1762 127292 integrals
1763 iter 3 energy = -76.0459763570 delta = 3.01748e-04
1764 127292 integrals
1765 iter 4 energy = -76.0459769707 delta = 5.20602e-05
1766 127292 integrals
1767 iter 5 energy = -76.0459770461 delta = 1.59520e-05
1768 127292 integrals
1769 iter 6 energy = -76.0459770600 delta = 7.22429e-06
1770 127292 integrals
1771 iter 7 energy = -76.0459770609 delta = 1.95127e-06
1772 127292 integrals
1773 iter 8 energy = -76.0459770609 delta = 3.89110e-07
1774 127292 integrals
1775 iter 9 energy = -76.0459770609 delta = 7.92262e-08
1776 127292 integrals
1777 iter 10 energy = -76.0459770609 delta = 2.34910e-08
1778
1779 HOMO is 5 A = -0.500518
1780 LUMO is 6 A = 0.149193
1781
1782 total scf energy = -76.0459770609
1783
1784 Memory used for integral intermediates: 871938 Bytes
1785 Memory used for integral storage: 15449059 Bytes
1786 Size of global distributed array: 180000 Bytes
1787 Beginning pass 1
1788 Begin loop over shells (erep, 1.+2. q.t.)
1789 working on shell pair ( 0 0), 2.2% complete
1790 working on shell pair ( 3 2), 11.1% complete
1791 working on shell pair ( 5 1), 20.0% complete
1792 working on shell pair ( 6 3), 28.9% complete
1793 working on shell pair ( 7 4), 37.8% complete
1794 working on shell pair ( 8 4), 46.7% complete
1795 working on shell pair ( 9 3), 55.6% complete
1796 working on shell pair ( 10 1), 64.4% complete
1797 working on shell pair ( 10 9), 73.3% complete
1798 working on shell pair ( 11 6), 82.2% complete
1799 working on shell pair ( 12 2), 91.1% complete
1800 working on shell pair ( 12 10), 100.0% complete
1801 End of loop over shells
1802 Begin third q.t.
1803 End of third q.t.
1804 Begin fourth q.t.
1805 End of fourth q.t.
1806 Begin third and fourth q.b.t.
1807 working on shell pair ( 0 0), 2.2% complete
1808 working on shell pair ( 3 2), 11.1% complete
1809 working on shell pair ( 5 1), 20.0% complete
1810 working on shell pair ( 6 3), 28.9% complete
1811 working on shell pair ( 7 4), 37.8% complete
1812 working on shell pair ( 8 4), 46.7% complete
1813 working on shell pair ( 9 3), 55.6% complete
1814 working on shell pair ( 10 1), 64.4% complete
1815 working on shell pair ( 10 9), 73.3% complete
1816 working on shell pair ( 11 6), 82.2% complete
1817 working on shell pair ( 12 2), 91.1% complete
1818 working on shell pair ( 12 10), 100.0% complete
1819 End of third and fourth q.b.t.
1820 Done with pass 1
1821
1822 Largest first order coefficients (unique):
1823 1 -0.04500061 5 A 5 A -> 11 A 11 A (+-+-)
1824 2 -0.03586405 4 A 4 A -> 10 A 10 A (+-+-)
1825 3 0.03050070 5 A 4 A -> 11 A 10 A (+-+-)
1826 4 -0.02793075 3 A 3 A -> 8 A 8 A (+-+-)
1827 5 0.02551810 5 A 4 A -> 11 A 10 A (++++)
1828 6 0.02470664 5 A 3 A -> 11 A 12 A (+-+-)
1829 7 -0.02433992 3 A 3 A -> 12 A 12 A (+-+-)
1830 8 -0.02234913 4 A 4 A -> 8 A 8 A (+-+-)
1831 9 -0.02139355 4 A 3 A -> 10 A 12 A (+-+-)
1832 10 0.02110818 5 A 3 A -> 11 A 7 A (+-+-)
1833
1834 RHF energy [au]: -76.045977060942
1835 MP2 correlation energy [au]: -0.236891064641
1836 MP2 energy [au]: -76.282868125584
1837
1838 D1(MP2) = 0.00932870
1839 S2 matrix 1-norm = 0.00660998
1840 S2 matrix inf-norm = 0.02392921
1841 S2 diagnostic = 0.00452913
1842
1843 Largest S2 values (unique determinants):
1844 1 0.00478167 4 A -> 6 A
1845 2 0.00457718 3 A -> 12 A
1846 3 0.00421942 3 A -> 18 A
1847 4 -0.00419701 3 A -> 7 A
1848 5 -0.00418428 5 A -> 27 A
1849 6 -0.00391076 4 A -> 28 A
1850 7 0.00376650 3 A -> 29 A
1851 8 0.00356074 2 A -> 10 A
1852 9 -0.00341072 3 A -> 21 A
1853 10 0.00333076 4 A -> 20 A
1854
1855 D2(MP1) = 0.11122999
1856
1857 CPHF: iter = 1 rms(P) = 0.0046267228 eps = 0.0000000100
1858 CPHF: iter = 2 rms(P) = 0.0021844847 eps = 0.0000000100
1859 CPHF: iter = 3 rms(P) = 0.0003545531 eps = 0.0000000100
1860 CPHF: iter = 4 rms(P) = 0.0000375432 eps = 0.0000000100
1861 CPHF: iter = 5 rms(P) = 0.0000080168 eps = 0.0000000100
1862 CPHF: iter = 6 rms(P) = 0.0000011085 eps = 0.0000000100
1863 CPHF: iter = 7 rms(P) = 0.0000000808 eps = 0.0000000100
1864 CPHF: iter = 8 rms(P) = 0.0000000078 eps = 0.0000000100
1865
1866 Total MP2 gradient [au]:
1867 1 O 0.0003111930 0.0000000000 0.0051315960
1868 2 H 0.0017238558 -0.0000000000 -0.0024400404
1869 3 H -0.0020350488 0.0000000000 -0.0026915555
1870 The external rank is 6
1871
1872 Frequencies (cm-1; negative is imaginary):
1873 A
1874 1 4017.83
1875 2 3910.04
1876 3 1666.88
1877
1878 THERMODYNAMIC ANALYSIS:
1879
1880 Contributions to the nonelectronic enthalpy at 298.15 K:
1881 kJ/mol kcal/mol
1882 E0vib = 57.3894 13.7164
1883 Evib(T) = 0.0064 0.0015
1884 Erot(T) = 3.7185 0.8887
1885 Etrans(T) = 3.7185 0.8887
1886 PV(T) = 2.4790 0.5925
1887 Total nonelectronic enthalpy:
1888 H_nonel(T) = 67.3117 16.0879
1889
1890 Contributions to the entropy at 298.15 K and 1.0 atm:
1891 J/(mol*K) cal/(mol*K)
1892 S_trans(T,P) = 144.8020 34.6085
1893 S_rot(T) = 49.5315 11.8383
1894 S_vib(T) = 0.0242 0.0058
1895 S_el = 0.0000 0.0000
1896 Total entropy:
1897 S_total(T,P) = 194.3576 46.4526
1898
1899 Various data used for thermodynamic analysis:
1900
1901 Nonlinear molecule
1902 Principal moments of inertia (amu*angstrom^2): 0.64246, 1.12352, 1.76598
1903 Point group: c1
1904 Order of point group: 1
1905 Rotational symmetry number: 1
1906 Rotational temperatures (K): 37.7522, 21.5877, 13.7342
1907 Electronic degeneracy: 1
1908
1909 MBPT2:
1910 Function Parameters:
1911 value_accuracy = 6.206982e-07 (1.000000e-06)
1912 gradient_accuracy = 0.000000e+00 (4.622720e-08)
1913 hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed)
1914
1915 Molecular Coordinates:
1916 IntMolecularCoor Parameters:
1917 update_bmat = no
1918 scale_bonds = 1
1919 scale_bends = 1
1920 scale_tors = 1
1921 scale_outs = 1
1922 symmetry_tolerance = 1.000000e-05
1923 simple_tolerance = 1.000000e-03
1924 coordinate_tolerance = 1.000000e-07
1925 have_fixed_values = 0
1926 max_update_steps = 100
1927 max_update_disp = 0.500000
1928 have_fixed_values = 0
1929
1930 Molecular formula: H2O
1931 molecule<Molecule>: (
1932 symmetry = c1
1933 unit = "angstrom"
1934 { n atoms geometry }={
1935 1 O [ -0.0000000000 -0.0000000000 0.3993894871]
1936 2 H [ 0.7465910399 0.0000000000 -0.1996947435]
1937 3 H [ -0.7465910399 0.0000000000 -0.1996947435]
1938 }
1939 )
1940 Atomic Masses:
1941 15.99491 1.00783 1.00783
1942
1943 Bonds:
1944 STRE s1 0.95724 1 2 O-H
1945 STRE s2 0.95724 1 3 O-H
1946 Bends:
1947 BEND b1 102.51106 2 1 3 H-O-H
1948
1949 SymmMolecularCoor Parameters:
1950 change_coordinates = no
1951 transform_hessian = yes
1952 max_kappa2 = 10.000000
1953
1954 GaussianBasisSet:
1955 nbasis = 30
1956 nshell = 13
1957 nprim = 24
1958 name = "6-311G**"
1959 Reference Wavefunction:
1960 Function Parameters:
1961 value_accuracy = 6.206982e-09 (1.000000e-08)
1962 gradient_accuracy = 0.000000e+00 (1.000000e-06)
1963 hessian_accuracy = 0.000000e+00 (1.000000e-04)
1964
1965 Molecule:
1966 Molecular formula: H2O
1967 molecule<Molecule>: (
1968 symmetry = c1
1969 unit = "angstrom"
1970 { n atoms geometry }={
1971 1 O [ -0.0000000000 -0.0000000000 0.3993894871]
1972 2 H [ 0.7465910399 0.0000000000 -0.1996947435]
1973 3 H [ -0.7465910399 0.0000000000 -0.1996947435]
1974 }
1975 )
1976 Atomic Masses:
1977 15.99491 1.00783 1.00783
1978
1979 GaussianBasisSet:
1980 nbasis = 30
1981 nshell = 13
1982 nprim = 24
1983 name = "6-311G**"
1984 SCF Parameters:
1985 maxiter = 40
1986 density_reset_frequency = 10
1987 level_shift = 0.000000
1988
1989 CLSCF Parameters:
1990 charge = 0
1991 ndocc = 5
1992 docc = [ 5 ]
1993
1994
1995 The following keywords in "h2ofrq_mp2006311gssc1optfrq.in" were ignored:
1996 mpqc:mole:reference:guess_wavefunction:multiplicity
1997 mpqc:mole:reference:multiplicity
1998
1999 CPU Wall
2000mpqc: 15.04 16.25
2001 calc: 6.28 6.76
2002 mp2-mem: 6.25 6.72
2003 Laj: 0.40 0.48
2004 make_gmat for Laj: 0.36 0.43
2005 gmat: 0.36 0.43
2006 Pab and Wab: 0.00 0.00
2007 Pkj and Wkj: 0.14 0.13
2008 make_gmat for Wkj: 0.08 0.07
2009 gmat: 0.08 0.07
2010 cphf: 0.57 0.61
2011 gmat: 0.50 0.57
2012 hcore contrib.: 0.11 0.10
2013 mp2 passes: 2.30 2.36
2014 1. q.b.t.: 0.02 0.03
2015 2. q.b.t.: 0.03 0.02
2016 3. q.t.: 0.03 0.03
2017 3.qbt+4.qbt+non-sep contrib.: 1.17 1.21
2018 4. q.t.: 0.02 0.02
2019 Pab and Wab: 0.08 0.08
2020 Pkj and Wkj: 0.02 0.02
2021 Waj and Laj: 0.02 0.02
2022 compute ecorr: 0.01 0.01
2023 divide (ia|jb)'s: 0.00 0.00
2024 erep+1.qt+2.qt: 0.90 0.91
2025 overlap contrib.: 0.02 0.03
2026 sep 2PDM contrib.: 0.76 0.98
2027 vector: 1.29 1.39
2028 density: 0.02 0.02
2029 evals: 0.08 0.08
2030 extrap: 0.07 0.08
2031 fock: 0.94 1.01
2032 accum: 0.00 0.00
2033 ao_gmat: 0.89 0.97
2034 start thread: 0.86 0.86
2035 stop thread: 0.01 0.10
2036 init pmax: 0.00 0.00
2037 local data: 0.03 0.01
2038 setup: 0.00 0.00
2039 sum: 0.00 0.00
2040 symm: 0.01 0.02
2041 vector: 0.03 0.02
2042 density: 0.00 0.00
2043 evals: 0.00 0.00
2044 extrap: 0.00 0.00
2045 fock: 0.02 0.01
2046 accum: 0.00 0.00
2047 ao_gmat: 0.02 0.01
2048 start thread: 0.01 0.00
2049 stop thread: 0.00 0.00
2050 init pmax: 0.00 0.00
2051 local data: 0.00 0.00
2052 setup: 0.00 0.00
2053 sum: 0.00 0.00
2054 symm: 0.00 0.00
2055 hessian: 8.61 9.33
2056 mp2-mem: 8.57 9.30
2057 Laj: 0.54 0.66
2058 make_gmat for Laj: 0.48 0.60
2059 gmat: 0.48 0.60
2060 Pab and Wab: 0.00 0.00
2061 Pkj and Wkj: 0.16 0.18
2062 make_gmat for Wkj: 0.08 0.10
2063 gmat: 0.08 0.10
2064 cphf: 0.84 0.86
2065 gmat: 0.80 0.80
2066 hcore contrib.: 0.14 0.14
2067 mp2 passes: 3.18 3.28
2068 1. q.b.t.: 0.05 0.04
2069 2. q.b.t.: 0.02 0.03
2070 3. q.t.: 0.03 0.04
2071 3.qbt+4.qbt+non-sep contrib.: 1.61 1.70
2072 4. q.t.: 0.03 0.03
2073 Pab and Wab: 0.12 0.11
2074 Pkj and Wkj: 0.02 0.03
2075 Waj and Laj: 0.02 0.02
2076 compute ecorr: 0.01 0.01
2077 divide (ia|jb)'s: 0.01 0.01
2078 erep+1.qt+2.qt: 1.25 1.26
2079 overlap contrib.: 0.02 0.04
2080 sep 2PDM contrib.: 1.06 1.38
2081 vector: 1.73 1.86
2082 density: 0.04 0.03
2083 evals: 0.11 0.11
2084 extrap: 0.08 0.10
2085 fock: 1.22 1.38
2086 accum: 0.00 0.00
2087 ao_gmat: 1.17 1.33
2088 start thread: 1.16 1.17
2089 stop thread: 0.01 0.15
2090 init pmax: 0.00 0.00
2091 local data: 0.01 0.02
2092 setup: 0.01 0.00
2093 sum: 0.00 0.00
2094 symm: 0.03 0.02
2095 input: 0.14 0.14
2096
2097 End Time: Sat Apr 6 13:34:53 2002
2098
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