source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.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: 15.9 KB
RevLine 
[0b990d]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 15:49:10 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 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pvdz.kv.
86
87 Molecular formula H2O
88
89 MPQC options:
90 matrixkit = <ReplSCMatrixKit>
91 filename = mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v
92 restart_file = mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.ckpt
93 restart = no
94 checkpoint = no
95 savestate = no
96 do_energy = yes
97 do_gradient = no
98 optimize = no
99 write_pdb = no
100 print_mole = yes
101 print_timings = yes
102
103
104 SCF::compute: energy accuracy = 1.0000000e-08
105
106 integral intermediate storage = 1604320 bytes
107 integral cache = 30390880 bytes
108 nuclear repulsion energy = 9.1571164588
109
110 31972 integrals
111 iter 1 energy = -75.9894459794 delta = 1.63329e-01
112 31972 integrals
113 iter 2 energy = -76.0251605458 delta = 1.17686e-02
114 31972 integrals
115 iter 3 energy = -76.0258587095 delta = 1.94237e-03
116 31972 integrals
117 iter 4 energy = -76.0258857767 delta = 4.37784e-04
118 31972 integrals
119 iter 5 energy = -76.0258879700 delta = 1.05751e-04
120 31972 integrals
121 iter 6 energy = -76.0258882354 delta = 4.25530e-05
122 31972 integrals
123 iter 7 energy = -76.0258882399 delta = 5.95052e-06
124 31972 integrals
125 iter 8 energy = -76.0258882402 delta = 2.04017e-06
126 31972 integrals
127 iter 9 energy = -76.0258882403 delta = 3.87937e-07
128 31972 integrals
129 iter 10 energy = -76.0258882403 delta = 5.58911e-08
130 31972 integrals
131 iter 11 energy = -76.0258882403 delta = 1.32442e-08
132
133 HOMO is 1 B2 = -0.491067
134 LUMO is 4 A1 = 0.185922
135
136 total scf energy = -76.0258882403
137
138 Entered SBS A intermediates evaluator
139 nproc = 1
140 Memory available per node: 32000000 Bytes
141 Static memory used per node: 1746496 Bytes
142 Total memory used per node: 2308096 Bytes
143 Memory required for one pass: 2308096 Bytes
144 Minimum memory required: 1858816 Bytes
145 Batch size: 5
146 npass rest nbasis nshell nfuncmax
147 1 0 24 11 5
148 nocc nvir nfzc nfzv
149 5 19 0 0
150 Memory used for integral storage: 1731520 Bytes
151 Size of global distributed array: 345600 Bytes
152 Will hold transformed integrals in memory
153 Beginning pass 1
154 Begin loop over shells (grt, 1.+2. q.t.)
155 working on shell pair ( 0 0), 1.5% complete
156 working on shell pair ( 3 0), 10.6% complete
157 working on shell pair ( 4 2), 19.7% complete
158 working on shell pair ( 5 3), 28.8% complete
159 working on shell pair ( 6 3), 37.9% complete
160 working on shell pair ( 7 2), 47.0% complete
161 working on shell pair ( 8 0), 56.1% complete
162 working on shell pair ( 8 6), 65.2% complete
163 working on shell pair ( 9 3), 74.2% complete
164 working on shell pair ( 9 9), 83.3% complete
165 working on shell pair ( 10 5), 92.4% complete
166 End of loop over shells
167 Begin third q.t.
168 End of third q.t.
169 Begin fourth q.t.
170 End of fourth q.t.
171
172 Entered ABS A intermediates evaluator
173 nproc = 1
174 Memory available per node: 32000000 Bytes
175 Static memory used per node: 1766664 Bytes
176 Total memory used per node: 2048504 Bytes
177 Memory required for one pass: 2048504 Bytes
178 Minimum memory required: 1824504 Bytes
179 Batch size: 5
180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
181 1 0 24 11 5 41 18 5
182 nocc nvir nfzc nfzv
183 5 19 0 0
184 Using canonical orthogonalization.
185 n(basis): 18 4 12 7
186 Maximum orthogonalization residual = 5.65442
187 Minimum orthogonalization residual = 0.00288355
188 Memory used for integral storage: 1738240 Bytes
189 Size of global distributed array: 164000 Bytes
190 Will hold transformed integrals in memory
191 Beginning pass 1
192 Begin loop over shells (grt, 1.+2. q.t.)
193 working on shell pair ( 0 0), 0.5% complete
194 working on shell pair ( 1 1), 10.1% complete
195 working on shell pair ( 2 2), 19.7% complete
196 working on shell pair ( 3 3), 29.3% complete
197 working on shell pair ( 4 4), 38.9% complete
198 working on shell pair ( 5 5), 48.5% complete
199 working on shell pair ( 6 6), 58.1% complete
200 working on shell pair ( 7 7), 67.7% complete
201 working on shell pair ( 8 8), 77.3% complete
202 working on shell pair ( 9 9), 86.9% complete
203 working on shell pair ( 10 10), 96.5% complete
204 End of loop over shells
205 Begin fourth q.t.
206 End of fourth q.t.
207
208 Basis Set completeness diagnostics:
209 -Tr(V)/Tr(B) for alpha-alpha pairs: 0.069982
210 -Tr(V)/Tr(B) for alpha-beta pairs: 0.146712
211
212 Alpha-alpha MBPT2-R12/A pair energies:
213 i j mp2(ij) r12(ij) mp2-r12(ij)
214 ----- ----- ------------ ------------ ------------
215 2 1 -0.000022444 -0.004789482 -0.004811925
216 3 1 -0.000234727 -0.002097794 -0.002332521
217 3 2 -0.003960461 -0.002408720 -0.006369181
218 4 1 -0.000264442 -0.003295913 -0.003560354
219 4 2 -0.003747485 -0.002769336 -0.006516821
220 4 3 -0.012542918 -0.002085151 -0.014628069
221 5 1 -0.000289040 -0.003545596 -0.003834636
222 5 2 -0.003902777 -0.003157390 -0.007060167
223 5 3 -0.013243015 -0.002184662 -0.015427676
224 5 4 -0.013233124 -0.002632043 -0.015865167
225
226 Alpha-beta MBPT2-R12/A pair energies:
227 i j mp2(ij) r12(ij) mp2-r12(ij)
228 ----- ----- ------------ ------------ ------------
229 1 1 -0.000427901 -0.217279931 -0.217707833
230 1 2 -0.000129905 -0.014259062 -0.014388967
231 1 3 -0.000116259 -0.001988177 -0.002104436
232 1 4 -0.000149795 -0.004624395 -0.004774190
233 1 5 -0.000151731 -0.003661184 -0.003812915
234 2 1 -0.000129905 -0.014259062 -0.014388967
235 2 2 -0.008947046 -0.012530345 -0.021477390
236 2 3 -0.007126329 -0.006180880 -0.013307209
237 2 4 -0.005670300 -0.006398620 -0.012068920
238 2 5 -0.005513297 -0.007379313 -0.012892611
239 3 1 -0.000116259 -0.001988177 -0.002104436
240 3 2 -0.007126329 -0.006180880 -0.013307209
241 3 3 -0.019751020 -0.006854538 -0.026605558
242 3 4 -0.009497153 -0.002357346 -0.011854499
243 3 5 -0.007762950 -0.003392967 -0.011155917
244 4 1 -0.000149795 -0.004624395 -0.004774190
245 4 2 -0.005670300 -0.006398620 -0.012068920
246 4 3 -0.009497153 -0.002357346 -0.011854499
247 4 4 -0.017329041 -0.010470319 -0.027799360
248 4 5 -0.008329162 -0.004582633 -0.012911794
249 5 1 -0.000151731 -0.003661184 -0.003812915
250 5 2 -0.005513297 -0.007379313 -0.012892611
251 5 3 -0.007762950 -0.003392967 -0.011155917
252 5 4 -0.008329162 -0.004582633 -0.012911794
253 5 5 -0.016925640 -0.010487241 -0.027412881
254
255 RHF energy [au]: -76.025888240260
256 MP2 correlation energy [au]: -0.203714841798
257 (MBPT2)-R12/ A correlation energy [au]: -0.396237616291
258 MBPT2-R12/ A correlation energy [au]: -0.599952458089
259 MBPT2-R12/ A energy [au]: -76.625840698349
260
261Value of the MolecularEnergy: -76.6258406983
262
263 MBPT2_R12:
264 Standard Approximation: A
265 Spin-adapted algorithm: false
266 Transformed Integrals file: /tmp/r12ints.dat
267
268 Auxiliary Basis:
269 GaussianBasisSet:
270 nbasis = 41
271 nshell = 18
272 nprim = 31
273 name = "aug-cc-pVDZ"
274
275 MBPT2:
276 Function Parameters:
277 value_accuracy = 1.718623e-07 (1.000000e-06) (computed)
278 gradient_accuracy = 0.000000e+00 (1.000000e-06)
279 hessian_accuracy = 0.000000e+00 (1.000000e-04)
280
281 Molecular Coordinates:
282 IntMolecularCoor Parameters:
283 update_bmat = no
284 scale_bonds = 1
285 scale_bends = 1
286 scale_tors = 1
287 scale_outs = 1
288 symmetry_tolerance = 1.000000e-05
289 simple_tolerance = 1.000000e-03
290 coordinate_tolerance = 1.000000e-07
291 have_fixed_values = 0
292 max_update_steps = 100
293 max_update_disp = 0.500000
294 have_fixed_values = 0
295
296 Molecular formula: H2O
297 molecule<Molecule>: (
298 symmetry = c2v
299 unit = "angstrom"
300 { n atoms geometry }={
301 1 O [ 0.0000000000 0.0000000000 0.3693729440]
302 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
303 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
304 }
305 )
306 Atomic Masses:
307 15.99491 1.00783 1.00783
308
309 Bonds:
310 STRE s1 0.96000 1 2 O-H
311 STRE s2 0.96000 1 3 O-H
312 Bends:
313 BEND b1 109.50000 2 1 3 H-O-H
314
315 SymmMolecularCoor Parameters:
316 change_coordinates = no
317 transform_hessian = yes
318 max_kappa2 = 10.000000
319
320 GaussianBasisSet:
321 nbasis = 24
322 nshell = 11
323 nprim = 24
324 name = "cc-pVDZ"
325 Reference Wavefunction:
326 Function Parameters:
327 value_accuracy = 1.718623e-09 (1.000000e-08) (computed)
328 gradient_accuracy = 0.000000e+00 (1.000000e-06)
329 hessian_accuracy = 0.000000e+00 (1.000000e-04)
330
331 Molecule:
332 Molecular formula: H2O
333 molecule<Molecule>: (
334 symmetry = c2v
335 unit = "angstrom"
336 { n atoms geometry }={
337 1 O [ 0.0000000000 0.0000000000 0.3693729440]
338 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
339 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
340 }
341 )
342 Atomic Masses:
343 15.99491 1.00783 1.00783
344
345 GaussianBasisSet:
346 nbasis = 24
347 nshell = 11
348 nprim = 24
349 name = "cc-pVDZ"
350 SCF Parameters:
351 maxiter = 40
352 density_reset_frequency = 10
353 savestate_iter = 0
354 savestate_frequency = 1
355 level_shift = 0.000000
356
357 CLSCF Parameters:
358 charge = 0
359 ndocc = 5
360 docc = [ 3 0 1 1 ]
361
362
363 The following keywords in "mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.in" were ignored:
364 mpqc:mole:reference:guess_wavefunction:multiplicity
365 mpqc:mole:reference:multiplicity
366
367 CPU Wall
368mpqc: 2.54 3.28
369 calc: 2.29 3.02
370 mp2-r12/a energy: 2.29 3.02
371 mp2-r12/a pair energies: 0.00 0.00
372 r12a-abs-mem: 0.82 0.83
373 mp2-r12/a passes: 0.80 0.82
374 4. q.t.: 0.00 0.00
375 MO ints store: 0.00 0.00
376 grt+1.qt+2.qt: 0.80 0.81
377 mp2-r12a intermeds: 0.00 0.00
378 MO ints contraction: 0.00 0.00
379 MO ints retrieve: 0.00 0.00
380 r12a-sbs-mem: 0.40 0.41
381 mp2-r12/a passes: 0.39 0.39
382 3. q.t.: 0.00 0.00
383 4. q.t.: 0.00 0.00
384 MO ints store: 0.00 0.00
385 compute emp2: 0.00 0.00
386 grt+1.qt+2.qt: 0.38 0.38
387 mp2-r12a intermeds: 0.01 0.01
388 MO ints contraction: 0.01 0.01
389 MO ints retrieve: 0.00 0.00
390 vector: 1.06 1.77
391 density: 0.00 0.00
392 evals: 0.01 0.00
393 extrap: 0.01 0.01
394 fock: 1.04 1.76
395 accum: 0.00 0.00
396 ao_gmat: 1.00 1.72
397 start thread: 1.00 1.72
398 stop thread: 0.00 0.00
399 init pmax: 0.00 0.00
400 local data: 0.00 0.00
401 setup: 0.01 0.01
402 sum: 0.00 0.00
403 symm: 0.02 0.02
404 input: 0.25 0.26
405 vector: 0.16 0.16
406 density: 0.00 0.00
407 evals: 0.00 0.00
408 extrap: 0.01 0.01
409 fock: 0.14 0.15
410 accum: 0.00 0.00
411 ao_gmat: 0.12 0.12
412 start thread: 0.12 0.12
413 stop thread: 0.00 0.00
414 init pmax: 0.00 0.00
415 local data: 0.00 0.00
416 setup: 0.01 0.01
417 sum: 0.00 0.00
418 symm: 0.01 0.01
419
420 End Time: Tue Aug 5 15:49:13 2003
421
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