source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.out

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

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 15.2 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 15:49:28 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_mp2r12slashaprime10ccpvdzccpvdzc2v
91 restart_file = mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.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: 2117440 Bytes
142 Memory required for one pass: 2117440 Bytes
143 Minimum memory required: 1839232 Bytes
144 Batch size: 4
145 npass rest nbasis nshell nfuncmax
146 1 0 24 11 5
147 nocc nvir nfzc nfzv
148 5 19 1 0
149 Memory used for integral storage: 1731520 Bytes
150 Size of global distributed array: 221184 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: 0.091180
173 -Tr(V)/Tr(B) for alpha-beta pairs: 0.168032
174
175 Alpha-alpha MBPT2-R12/A pair energies:
176 i j mp2(ij) r12(ij) mp2-r12(ij)
177 ----- ----- ------------ ------------ ------------
178 2 1 -0.003960461 -0.001363625 -0.005324085
179 3 1 -0.003747485 -0.001808019 -0.005555504
180 3 2 -0.012542918 -0.002215192 -0.014758110
181 4 1 -0.003902777 -0.002368798 -0.006271575
182 4 2 -0.013243015 -0.002380362 -0.015623377
183 4 3 -0.013233124 -0.002591088 -0.015824213
184
185 Alpha-beta MBPT2-R12/A pair energies:
186 i j mp2(ij) r12(ij) mp2-r12(ij)
187 ----- ----- ------------ ------------ ------------
188 1 1 -0.008947046 -0.004222313 -0.013169359
189 1 2 -0.007126329 -0.003740963 -0.010867292
190 1 3 -0.005670300 -0.003832692 -0.009502993
191 1 4 -0.005513297 -0.004625758 -0.010139055
192 2 1 -0.007126329 -0.003740963 -0.010867292
193 2 2 -0.019751020 -0.004894918 -0.024645938
194 2 3 -0.009497153 -0.002458956 -0.011956109
195 2 4 -0.007762950 -0.004047463 -0.011810412
196 3 1 -0.005670300 -0.003832692 -0.009502993
197 3 2 -0.009497153 -0.002458956 -0.011956109
198 3 3 -0.017329041 -0.008050653 -0.025379694
199 3 4 -0.008329162 -0.005626490 -0.013955651
200 4 1 -0.005513297 -0.004625758 -0.010139055
201 4 2 -0.007762950 -0.004047463 -0.011810412
202 4 3 -0.008329162 -0.005626490 -0.013955651
203 4 4 -0.016925640 -0.009451340 -0.026376980
204
205 RHF energy [au]: -76.025888240260
206 MP2 correlation energy [au]: -0.201380908046
207 (MBPT2)-R12/ A correlation energy [au]: -0.088010951364
208 MBPT2-R12/ A correlation energy [au]: -0.289391859409
209 MBPT2-R12/ A energy [au]: -76.315280099670
210
211
212 Alpha-alpha MBPT2-R12/A' pair energies:
213 i j mp2(ij) r12(ij) mp2-r12(ij)
214 ----- ----- ------------ ------------ ------------
215 2 1 -0.003960461 -0.001357692 -0.005318153
216 3 1 -0.003747485 -0.001808019 -0.005555504
217 3 2 -0.012542918 -0.002218695 -0.014761613
218 4 1 -0.003902777 -0.002369281 -0.006272057
219 4 2 -0.013243015 -0.002380362 -0.015623377
220 4 3 -0.013233124 -0.002595073 -0.015828197
221
222 Alpha-beta MBPT2-R12/A' pair energies:
223 i j mp2(ij) r12(ij) mp2-r12(ij)
224 ----- ----- ------------ ------------ ------------
225 1 1 -0.008947046 -0.003834894 -0.012781940
226 1 2 -0.007126329 -0.003747706 -0.010874035
227 1 3 -0.005670300 -0.003820694 -0.009490994
228 1 4 -0.005513297 -0.004625127 -0.010138424
229 2 1 -0.007126329 -0.003747706 -0.010874035
230 2 2 -0.019751020 -0.004939337 -0.024690357
231 2 3 -0.009497153 -0.002447150 -0.011944303
232 2 4 -0.007762950 -0.004047463 -0.011810412
233 3 1 -0.005670300 -0.003820694 -0.009490994
234 3 2 -0.009497153 -0.002447150 -0.011944303
235 3 3 -0.017329041 -0.008097555 -0.025426595
236 3 4 -0.008329162 -0.005634957 -0.013964119
237 4 1 -0.005513297 -0.004625127 -0.010138424
238 4 2 -0.007762950 -0.004047463 -0.011810412
239 4 3 -0.008329162 -0.005634957 -0.013964119
240 4 4 -0.016925640 -0.009506173 -0.026431812
241
242 RHF energy [au]: -76.025888240260
243 MP2 correlation energy [au]: -0.201380908046
244 (MBPT2)-R12/A' correlation energy [au]: -0.087753273836
245 MBPT2-R12/A' correlation energy [au]: -0.289134181882
246 MBPT2-R12/A' energy [au]: -76.315022422142
247
248Value of the MolecularEnergy: -76.3150224221
249
250 MBPT2_R12:
251 Standard Approximation: A'
252 Spin-adapted algorithm: false
253 Transformed Integrals file: /tmp/r12ints.dat
254
255 Auxiliary Basis:
256 GaussianBasisSet:
257 nbasis = 24
258 nshell = 11
259 nprim = 24
260 name = "cc-pVDZ"
261
262 MBPT2:
263 Function Parameters:
264 value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
265 gradient_accuracy = 0.000000e+00 (1.000000e-06)
266 hessian_accuracy = 0.000000e+00 (1.000000e-04)
267
268 Molecular Coordinates:
269 IntMolecularCoor Parameters:
270 update_bmat = no
271 scale_bonds = 1
272 scale_bends = 1
273 scale_tors = 1
274 scale_outs = 1
275 symmetry_tolerance = 1.000000e-05
276 simple_tolerance = 1.000000e-03
277 coordinate_tolerance = 1.000000e-07
278 have_fixed_values = 0
279 max_update_steps = 100
280 max_update_disp = 0.500000
281 have_fixed_values = 0
282
283 Molecular formula: H2O
284 molecule<Molecule>: (
285 symmetry = c2v
286 unit = "angstrom"
287 { n atoms geometry }={
288 1 O [ 0.0000000000 0.0000000000 0.3693729440]
289 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
290 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
291 }
292 )
293 Atomic Masses:
294 15.99491 1.00783 1.00783
295
296 Bonds:
297 STRE s1 0.96000 1 2 O-H
298 STRE s2 0.96000 1 3 O-H
299 Bends:
300 BEND b1 109.50000 2 1 3 H-O-H
301
302 SymmMolecularCoor Parameters:
303 change_coordinates = no
304 transform_hessian = yes
305 max_kappa2 = 10.000000
306
307 GaussianBasisSet:
308 nbasis = 24
309 nshell = 11
310 nprim = 24
311 name = "cc-pVDZ"
312 Reference Wavefunction:
313 Function Parameters:
314 value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
315 gradient_accuracy = 0.000000e+00 (1.000000e-06)
316 hessian_accuracy = 0.000000e+00 (1.000000e-04)
317
318 Molecule:
319 Molecular formula: H2O
320 molecule<Molecule>: (
321 symmetry = c2v
322 unit = "angstrom"
323 { n atoms geometry }={
324 1 O [ 0.0000000000 0.0000000000 0.3693729440]
325 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
326 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
327 }
328 )
329 Atomic Masses:
330 15.99491 1.00783 1.00783
331
332 GaussianBasisSet:
333 nbasis = 24
334 nshell = 11
335 nprim = 24
336 name = "cc-pVDZ"
337 SCF Parameters:
338 maxiter = 40
339 density_reset_frequency = 10
340 savestate_iter = 0
341 savestate_frequency = 1
342 level_shift = 0.000000
343
344 CLSCF Parameters:
345 charge = 0
346 ndocc = 5
347 docc = [ 3 0 1 1 ]
348
349
350 The following keywords in "mp2r12_mp2r12slashaprime10ccpvdzccpvdzc2v.in" were ignored:
351 mpqc:mole:reference:guess_wavefunction:multiplicity
352 mpqc:mole:reference:multiplicity
353
354 CPU Wall
355mpqc: 1.69 1.69
356 calc: 1.45 1.45
357 mp2-r12/a energy: 1.45 1.45
358 mp2-r12/a pair energies: 0.00 0.00
359 mp2-r12/a' pair energies: 0.01 0.01
360 r12a-sbs-mem: 0.38 0.39
361 mp2-r12/a passes: 0.38 0.38
362 3. q.t.: 0.00 0.00
363 4. q.t.: 0.00 0.00
364 MO ints store: 0.00 0.00
365 compute emp2: 0.00 0.00
366 grt+1.qt+2.qt: 0.37 0.37
367 mp2-r12a intermeds: 0.00 0.00
368 MO ints contraction: 0.00 0.00
369 MO ints retrieve: 0.00 0.00
370 vector: 1.05 1.06
371 density: 0.00 0.00
372 evals: 0.01 0.01
373 extrap: 0.00 0.01
374 fock: 1.03 1.04
375 accum: 0.00 0.00
376 ao_gmat: 0.99 1.00
377 start thread: 0.99 1.00
378 stop thread: 0.00 0.00
379 init pmax: 0.00 0.00
380 local data: 0.00 0.00
381 setup: 0.01 0.01
382 sum: 0.00 0.00
383 symm: 0.02 0.02
384 input: 0.24 0.24
385 vector: 0.16 0.16
386 density: 0.00 0.00
387 evals: 0.00 0.00
388 extrap: 0.00 0.00
389 fock: 0.15 0.15
390 accum: 0.00 0.00
391 ao_gmat: 0.12 0.13
392 start thread: 0.12 0.12
393 stop thread: 0.00 0.00
394 init pmax: 0.00 0.00
395 local data: 0.00 0.00
396 setup: 0.01 0.01
397 sum: 0.00 0.00
398 symm: 0.02 0.01
399
400 End Time: Tue Aug 5 15:49:30 2003
401
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