source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.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: 16.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.2.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Tue Aug 5 15:49:24 2003
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/cc-pvdz.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/dz_LdunningR.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 8 0 4 2
33 Maximum orthogonalization residual = 3.50763
34 Minimum orthogonalization residual = 0.0574104
35 docc = [ 3 0 1 1 ]
36 nbasis = 14
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 519368 bytes
45 integral cache = 31478952 bytes
46 nuclear repulsion energy = 9.1571164588
47
48 4284 integrals
49 iter 1 energy = -75.6929826973 delta = 2.35942e-01
50 4284 integrals
51 iter 2 energy = -75.9969199201 delta = 5.90609e-02
52 4284 integrals
53 iter 3 energy = -76.0095041153 delta = 1.43489e-02
54 4284 integrals
55 iter 4 energy = -76.0104942081 delta = 5.95029e-03
56 4284 integrals
57 iter 5 energy = -76.0106554883 delta = 1.61684e-03
58 4284 integrals
59 iter 6 energy = -76.0106673002 delta = 6.25926e-04
60 4284 integrals
61 iter 7 energy = -76.0106682882 delta = 2.13656e-04
62 4284 integrals
63 iter 8 energy = -76.0106683083 delta = 3.37517e-05
64 4284 integrals
65 iter 9 energy = -76.0106683092 delta = 6.20338e-06
66 4284 integrals
67 iter 10 energy = -76.0106683092 delta = 1.59873e-06
68
69 HOMO is 1 B2 = -0.504005
70 LUMO is 4 A1 = 0.218660
71
72 total scf energy = -76.0106683092
73
74 Projecting the guess density.
75
76 The number of electrons in the guess density = 10
77 Using symmetric orthogonalization.
78 n(basis): 11 2 7 4
79 Maximum orthogonalization residual = 3.66509
80 Minimum orthogonalization residual = 0.0352018
81 The number of electrons in the projected density = 9.99253
82
83 docc = [ 3 0 1 1 ]
84 nbasis = 24
85
86 Molecular formula H2O
87
88 MPQC options:
89 matrixkit = <ReplSCMatrixKit>
90 filename = mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v
91 restart_file = mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.ckpt
92 restart = no
93 checkpoint = no
94 savestate = no
95 do_energy = yes
96 do_gradient = no
97 optimize = no
98 write_pdb = no
99 print_mole = yes
100 print_timings = yes
101
102
103 SCF::compute: energy accuracy = 1.0000000e-08
104
105 integral intermediate storage = 1604320 bytes
106 integral cache = 30390880 bytes
107 nuclear repulsion energy = 9.1571164588
108
109 31972 integrals
110 iter 1 energy = -75.9894459794 delta = 1.63329e-01
111 31972 integrals
112 iter 2 energy = -76.0251605458 delta = 1.17686e-02
113 31972 integrals
114 iter 3 energy = -76.0258587095 delta = 1.94237e-03
115 31972 integrals
116 iter 4 energy = -76.0258857767 delta = 4.37784e-04
117 31972 integrals
118 iter 5 energy = -76.0258879700 delta = 1.05751e-04
119 31972 integrals
120 iter 6 energy = -76.0258882354 delta = 4.25530e-05
121 31972 integrals
122 iter 7 energy = -76.0258882399 delta = 5.95052e-06
123 31972 integrals
124 iter 8 energy = -76.0258882402 delta = 2.04017e-06
125 31972 integrals
126 iter 9 energy = -76.0258882403 delta = 3.87937e-07
127 31972 integrals
128 iter 10 energy = -76.0258882403 delta = 5.58911e-08
129 31972 integrals
130 iter 11 energy = -76.0258882403 delta = 1.32442e-08
131
132 HOMO is 1 B2 = -0.491067
133 LUMO is 4 A1 = 0.185922
134
135 total scf energy = -76.0258882403
136
137 Entered SBS A intermediates evaluator
138 nproc = 1
139 Memory available per node: 32000000 Bytes
140 Static memory used per node: 1746496 Bytes
141 Total memory used per node: 2308096 Bytes
142 Memory required for one pass: 2308096 Bytes
143 Minimum memory required: 1858816 Bytes
144 Batch size: 5
145 npass rest nbasis nshell nfuncmax
146 1 0 24 11 5
147 nocc nvir nfzc nfzv
148 5 19 0 0
149 Memory used for integral storage: 1731520 Bytes
150 Size of global distributed array: 345600 Bytes
151 Will hold transformed integrals in memory
152 Beginning pass 1
153 Begin loop over shells (grt, 1.+2. q.t.)
154 working on shell pair ( 0 0), 1.5% complete
155 working on shell pair ( 3 0), 10.6% complete
156 working on shell pair ( 4 2), 19.7% complete
157 working on shell pair ( 5 3), 28.8% complete
158 working on shell pair ( 6 3), 37.9% complete
159 working on shell pair ( 7 2), 47.0% complete
160 working on shell pair ( 8 0), 56.1% complete
161 working on shell pair ( 8 6), 65.2% complete
162 working on shell pair ( 9 3), 74.2% complete
163 working on shell pair ( 9 9), 83.3% complete
164 working on shell pair ( 10 5), 92.4% complete
165 End of loop over shells
166 Begin third q.t.
167 End of third q.t.
168 Begin fourth q.t.
169 End of fourth q.t.
170
171 Basis Set completeness diagnostics:
172 -Tr(V)/Tr(B) for alpha-alpha pairs: 0.066312
173 -Tr(V)/Tr(B) for alpha-beta pairs: 0.145067
174
175 Alpha-alpha MBPT2-R12/A pair energies:
176 i j mp2(ij) r12(ij) mp2-r12(ij)
177 ----- ----- ------------ ------------ ------------
178 2 1 -0.000022444 -0.004660911 -0.004683354
179 3 1 -0.000234727 -0.002114530 -0.002349258
180 3 2 -0.003960461 -0.002165920 -0.006126381
181 4 1 -0.000264442 -0.002127523 -0.002391965
182 4 2 -0.003747485 -0.002497287 -0.006244772
183 4 3 -0.012542918 -0.002301250 -0.014844168
184 5 1 -0.000289040 -0.001873172 -0.002162212
185 5 2 -0.003902777 -0.002824889 -0.006727665
186 5 3 -0.013243015 -0.002380362 -0.015623377
187 5 4 -0.013233124 -0.002602685 -0.015835809
188
189 Alpha-beta MBPT2-R12/A pair energies:
190 i j mp2(ij) r12(ij) mp2-r12(ij)
191 ----- ----- ------------ ------------ ------------
192 1 1 -0.000427901 -0.228976094 -0.229403995
193 1 2 -0.000129905 -0.014032973 -0.014162878
194 1 3 -0.000116259 -0.001953795 -0.002070054
195 1 4 -0.000149795 -0.003048044 -0.003197839
196 1 5 -0.000151731 -0.001932187 -0.002083917
197 2 1 -0.000129905 -0.014032973 -0.014162878
198 2 2 -0.008947046 -0.015172601 -0.024119647
199 2 3 -0.007126329 -0.005671197 -0.012797526
200 2 4 -0.005670300 -0.005925775 -0.011596075
201 2 5 -0.005513297 -0.006593939 -0.012107236
202 3 1 -0.000116259 -0.001953795 -0.002070054
203 3 2 -0.007126329 -0.005671197 -0.012797526
204 3 3 -0.019751020 -0.008172770 -0.027923790
205 3 4 -0.009497153 -0.002521218 -0.012018372
206 3 5 -0.007762950 -0.004047463 -0.011810412
207 4 1 -0.000149795 -0.003048044 -0.003197839
208 4 2 -0.005670300 -0.005925775 -0.011596075
209 4 3 -0.009497153 -0.002521218 -0.012018372
210 4 4 -0.017329041 -0.013083026 -0.030412067
211 4 5 -0.008329162 -0.005997920 -0.014327081
212 5 1 -0.000151731 -0.001932187 -0.002083917
213 5 2 -0.005513297 -0.006593939 -0.012107236
214 5 3 -0.007762950 -0.004047463 -0.011810412
215 5 4 -0.008329162 -0.005997920 -0.014327081
216 5 5 -0.016925640 -0.012189822 -0.029115462
217
218 RHF energy [au]: -76.025888240260
219 MP2 correlation energy [au]: -0.203714841798
220 (MBPT2)-R12/ A correlation energy [au]: -0.406591861886
221 MBPT2-R12/ A correlation energy [au]: -0.610306703684
222 MBPT2-R12/ A energy [au]: -76.636194943945
223
224
225 Alpha-alpha MBPT2-R12/A' pair energies:
226 i j mp2(ij) r12(ij) mp2-r12(ij)
227 ----- ----- ------------ ------------ ------------
228 2 1 -0.000022444 -0.004621336 -0.004643779
229 3 1 -0.000234727 -0.002122090 -0.002356818
230 3 2 -0.003960461 -0.001529842 -0.005490302
231 4 1 -0.000264442 -0.002154942 -0.002419383
232 4 2 -0.003747485 -0.001788909 -0.005536395
233 4 3 -0.012542918 -0.002233963 -0.014776881
234 5 1 -0.000289040 -0.001886383 -0.002175423
235 5 2 -0.003902777 -0.002327714 -0.006230490
236 5 3 -0.013243015 -0.002380362 -0.015623377
237 5 4 -0.013233124 -0.002592605 -0.015825729
238
239 Alpha-beta MBPT2-R12/A' pair energies:
240 i j mp2(ij) r12(ij) mp2-r12(ij)
241 ----- ----- ------------ ------------ ------------
242 1 1 -0.000427901 -0.106571604 -0.106999505
243 1 2 -0.000129905 -0.010036427 -0.010166332
244 1 3 -0.000116259 -0.001790056 -0.001906315
245 1 4 -0.000149795 -0.002649672 -0.002799467
246 1 5 -0.000151731 -0.001854897 -0.002006628
247 2 1 -0.000129905 -0.010036427 -0.010166332
248 2 2 -0.008947046 -0.004282525 -0.013229571
249 2 3 -0.007126329 -0.005271097 -0.012397426
250 2 4 -0.005670300 0.019139374 0.013469074
251 2 5 -0.005513297 -0.004272026 -0.009785324
252 3 1 -0.000116259 -0.001790056 -0.001906315
253 3 2 -0.007126329 -0.005271097 -0.012397426
254 3 3 -0.019751020 -0.001576730 -0.021327750
255 3 4 -0.009497153 -0.002499184 -0.011996337
256 3 5 -0.007762950 -0.004047463 -0.011810412
257 4 1 -0.000149795 -0.002649672 -0.002799467
258 4 2 -0.005670300 0.019139374 0.013469074
259 4 3 -0.009497153 -0.002499184 -0.011996337
260 4 4 -0.017329041 -0.007817645 -0.025146685
261 4 5 -0.008329162 -0.005575082 -0.013904244
262 5 1 -0.000151731 -0.001854897 -0.002006628
263 5 2 -0.005513297 -0.004272026 -0.009785324
264 5 3 -0.007762950 -0.004047463 -0.011810412
265 5 4 -0.008329162 -0.005575082 -0.013904244
266 5 5 -0.016925640 -0.008278974 -0.025204613
267
268 RHF energy [au]: -76.025888240260
269 MP2 correlation energy [au]: -0.203714841798
270 (MBPT2)-R12/A' correlation energy [au]: -0.189878678017
271 MBPT2-R12/A' correlation energy [au]: -0.393593519816
272 MBPT2-R12/A' energy [au]: -76.419481760076
273
274Value of the MolecularEnergy: -76.4194817601
275
276 MBPT2_R12:
277 Standard Approximation: A'
278 Spin-adapted algorithm: false
279 Transformed Integrals file: /tmp/r12ints.dat
280
281 Auxiliary Basis:
282 GaussianBasisSet:
283 nbasis = 24
284 nshell = 11
285 nprim = 24
286 name = "cc-pVDZ"
287
288 MBPT2:
289 Function Parameters:
290 value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
291 gradient_accuracy = 0.000000e+00 (1.000000e-06)
292 hessian_accuracy = 0.000000e+00 (1.000000e-04)
293
294 Molecular Coordinates:
295 IntMolecularCoor Parameters:
296 update_bmat = no
297 scale_bonds = 1
298 scale_bends = 1
299 scale_tors = 1
300 scale_outs = 1
301 symmetry_tolerance = 1.000000e-05
302 simple_tolerance = 1.000000e-03
303 coordinate_tolerance = 1.000000e-07
304 have_fixed_values = 0
305 max_update_steps = 100
306 max_update_disp = 0.500000
307 have_fixed_values = 0
308
309 Molecular formula: H2O
310 molecule<Molecule>: (
311 symmetry = c2v
312 unit = "angstrom"
313 { n atoms geometry }={
314 1 O [ 0.0000000000 0.0000000000 0.3693729440]
315 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
316 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
317 }
318 )
319 Atomic Masses:
320 15.99491 1.00783 1.00783
321
322 Bonds:
323 STRE s1 0.96000 1 2 O-H
324 STRE s2 0.96000 1 3 O-H
325 Bends:
326 BEND b1 109.50000 2 1 3 H-O-H
327
328 SymmMolecularCoor Parameters:
329 change_coordinates = no
330 transform_hessian = yes
331 max_kappa2 = 10.000000
332
333 GaussianBasisSet:
334 nbasis = 24
335 nshell = 11
336 nprim = 24
337 name = "cc-pVDZ"
338 Reference Wavefunction:
339 Function Parameters:
340 value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
341 gradient_accuracy = 0.000000e+00 (1.000000e-06)
342 hessian_accuracy = 0.000000e+00 (1.000000e-04)
343
344 Molecule:
345 Molecular formula: H2O
346 molecule<Molecule>: (
347 symmetry = c2v
348 unit = "angstrom"
349 { n atoms geometry }={
350 1 O [ 0.0000000000 0.0000000000 0.3693729440]
351 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
352 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
353 }
354 )
355 Atomic Masses:
356 15.99491 1.00783 1.00783
357
358 GaussianBasisSet:
359 nbasis = 24
360 nshell = 11
361 nprim = 24
362 name = "cc-pVDZ"
363 SCF Parameters:
364 maxiter = 40
365 density_reset_frequency = 10
366 savestate_iter = 0
367 savestate_frequency = 1
368 level_shift = 0.000000
369
370 CLSCF Parameters:
371 charge = 0
372 ndocc = 5
373 docc = [ 3 0 1 1 ]
374
375
376 The following keywords in "mp2r12_mp2r12slashaprime00ccpvdzccpvdzc2v.in" were ignored:
377 mpqc:mole:reference:guess_wavefunction:multiplicity
378 mpqc:mole:reference:multiplicity
379
380 CPU Wall
381mpqc: 1.72 1.75
382 calc: 1.48 1.51
383 mp2-r12/a energy: 1.48 1.50
384 mp2-r12/a pair energies: 0.00 0.00
385 mp2-r12/a' pair energies: 0.04 0.03
386 r12a-sbs-mem: 0.39 0.40
387 mp2-r12/a passes: 0.38 0.39
388 3. q.t.: 0.00 0.00
389 4. q.t.: 0.00 0.00
390 MO ints store: 0.00 0.00
391 compute emp2: 0.00 0.00
392 grt+1.qt+2.qt: 0.38 0.38
393 mp2-r12a intermeds: 0.01 0.01
394 MO ints contraction: 0.01 0.01
395 MO ints retrieve: 0.00 0.00
396 vector: 1.04 1.06
397 density: 0.00 0.00
398 evals: 0.00 0.00
399 extrap: 0.00 0.01
400 fock: 1.03 1.05
401 accum: 0.00 0.00
402 ao_gmat: 0.99 1.01
403 start thread: 0.99 1.01
404 stop thread: 0.00 0.00
405 init pmax: 0.00 0.00
406 local data: 0.00 0.00
407 setup: 0.01 0.01
408 sum: 0.00 0.00
409 symm: 0.02 0.02
410 input: 0.24 0.24
411 vector: 0.16 0.16
412 density: 0.00 0.00
413 evals: 0.00 0.00
414 extrap: 0.00 0.00
415 fock: 0.15 0.15
416 accum: 0.00 0.00
417 ao_gmat: 0.13 0.13
418 start thread: 0.12 0.12
419 stop thread: 0.00 0.00
420 init pmax: 0.00 0.00
421 local data: 0.00 0.00
422 setup: 0.01 0.01
423 sum: 0.00 0.00
424 symm: 0.01 0.01
425
426 End Time: Tue Aug 5 15:49:25 2003
427
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