source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2006311ppgssc2vt1can.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: 14.2 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 14:15:10 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/6-311PPgSS.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 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using canonical orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 10 2 6 5
71 WARNING: 13 basis functions discarded.
72 Maximum orthogonalization residual = 6.20016
73 Minimum orthogonalization residual = 0.375606
74 The number of electrons in the projected density = 9.90103
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2omp2006311ppgssc2vt1can
84 restart_file = orthog_h2omp2006311ppgssc2vt1can.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 Entered memgrp based MP2 routine
96 nproc = 1
97 Memory available per node: 32000000 Bytes
98 Static memory used per node: 16928 Bytes
99 Total memory used per node: 361008 Bytes
100 Memory required for one pass: 361008 Bytes
101 Minimum memory required: 94896 Bytes
102 Batch size: 5
103 npass rest nbasis nshell nfuncmax
104 1 0 36 16 5
105 nocc nvir nfzc nfzv
106 5 18 0 0
107
108 SCF::compute: energy accuracy = 1.0000000e-08
109
110 integral intermediate storage = 277872 bytes
111 integral cache = 31711472 bytes
112 nuclear repulsion energy = 9.2104861547
113
114 150627 integrals
115 iter 1 energy = -75.5025948311 delta = 7.08586e-02
116 150927 integrals
117 iter 2 energy = -75.7092599097 delta = 1.68839e-02
118 150911 integrals
119 iter 3 energy = -75.7233661931 delta = 4.23066e-03
120 150928 integrals
121 iter 4 energy = -75.7246454531 delta = 1.10644e-03
122 150917 integrals
123 iter 5 energy = -75.7247784511 delta = 4.94885e-04
124 150928 integrals
125 iter 6 energy = -75.7247823789 delta = 4.83441e-05
126 150896 integrals
127 iter 7 energy = -75.7247826645 delta = 2.05415e-05
128 150852 integrals
129 iter 8 energy = -75.7247826936 delta = 7.62510e-06
130 150928 integrals
131 iter 9 energy = -75.7247827034 delta = 9.14919e-07
132 150911 integrals
133 iter 10 energy = -75.7247827034 delta = 1.05050e-07
134 150928 integrals
135 iter 11 energy = -75.7247827034 delta = 3.91175e-08
136
137 HOMO is 1 B2 = -0.559438
138 LUMO is 4 A1 = 0.131263
139
140 total scf energy = -75.7247827034
141
142 Memory used for integral intermediates: 906576 Bytes
143 Memory used for integral storage: 15383136 Bytes
144 Size of global distributed array: 259200 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 1.5% complete
148 working on shell pair ( 4 2), 10.3% complete
149 working on shell pair ( 6 3), 19.1% complete
150 working on shell pair ( 8 0), 27.9% complete
151 working on shell pair ( 9 3), 36.8% complete
152 working on shell pair ( 10 5), 45.6% complete
153 working on shell pair ( 11 6), 54.4% complete
154 working on shell pair ( 12 6), 63.2% complete
155 working on shell pair ( 13 5), 72.1% complete
156 working on shell pair ( 14 3), 80.9% complete
157 working on shell pair ( 15 0), 89.7% complete
158 working on shell pair ( 15 12), 98.5% 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), 1.5% complete
166 working on shell pair ( 4 2), 10.3% complete
167 working on shell pair ( 6 3), 19.1% complete
168 working on shell pair ( 8 0), 27.9% complete
169 working on shell pair ( 9 3), 36.8% complete
170 working on shell pair ( 10 5), 45.6% complete
171 working on shell pair ( 11 6), 54.4% complete
172 working on shell pair ( 12 6), 63.2% complete
173 working on shell pair ( 13 5), 72.1% complete
174 working on shell pair ( 14 3), 80.9% complete
175 working on shell pair ( 15 0), 89.7% complete
176 working on shell pair ( 15 12), 98.5% complete
177 End of third and fourth q.b.t.
178 Done with pass 1
179
180 Largest first order coefficients (unique):
181 1 -0.04179652 1 B2 1 B2 -> 2 B2 2 B2 (+-+-)
182 2 -0.04031059 3 A1 3 A1 -> 5 A1 5 A1 (+-+-)
183 3 0.03222218 1 B2 3 A1 -> 2 B2 5 A1 (+-+-)
184 4 -0.03167184 1 B1 1 B1 -> 3 B1 3 B1 (+-+-)
185 5 -0.02972808 1 B1 1 B1 -> 2 B1 2 B1 (+-+-)
186 6 -0.02806606 1 B2 3 A1 -> 5 A1 2 B2 (++++)
187 7 -0.02722072 1 B2 1 B1 -> 2 B2 2 B1 (+-+-)
188 8 0.02717229 3 A1 1 B1 -> 5 A1 2 B1 (+-+-)
189 9 -0.02397404 1 B2 1 B1 -> 2 B2 2 B1 (++++)
190 10 -0.02312066 1 B1 1 B1 -> 6 A1 6 A1 (+-+-)
191
192 RHF energy [au]: -75.724782703372
193 MP2 correlation energy [au]: -0.184373724779
194 MP2 energy [au]: -75.909156428151
195
196 D1(MP2) = 0.01411662
197 S2 matrix 1-norm = 0.01307236
198 S2 matrix inf-norm = 0.02310115
199 S2 diagnostic = 0.00658649
200
201 Largest S2 values (unique determinants):
202 1 -0.01307236 1 B2 -> 2 B2
203 2 0.00843879 3 A1 -> 5 A1
204 3 0.00556523 1 B1 -> 5 B1
205 4 -0.00543469 2 A1 -> 4 A1
206 5 0.00516129 1 B1 -> 6 B1
207 6 0.00473750 3 A1 -> 8 A1
208 7 -0.00452204 1 B2 -> 5 B2
209 8 0.00356418 3 A1 -> 9 A1
210 9 -0.00298169 2 A1 -> 6 A1
211 10 -0.00291834 2 A1 -> 5 A1
212
213 D2(MP1) = 0.10045361
214
215 CPHF: iter = 1 rms(P) = 0.0054400176 eps = 0.0000000100
216 CPHF: iter = 2 rms(P) = 0.0012773105 eps = 0.0000000100
217 CPHF: iter = 3 rms(P) = 0.0002958829 eps = 0.0000000100
218 CPHF: iter = 4 rms(P) = 0.0000302173 eps = 0.0000000100
219 CPHF: iter = 5 rms(P) = 0.0000047493 eps = 0.0000000100
220 CPHF: iter = 6 rms(P) = 0.0000007461 eps = 0.0000000100
221 CPHF: iter = 7 rms(P) = 0.0000000820 eps = 0.0000000100
222 CPHF: iter = 8 rms(P) = 0.0000000066 eps = 0.0000000100
223
224 Total MP2 gradient [au]:
225 1 O -0.0000000000 0.0000000000 0.1707777856
226 2 H 0.1245034910 -0.0000000000 -0.0853888928
227 3 H -0.1245034910 -0.0000000000 -0.0853888928
228
229 Value of the MolecularEnergy: -75.9091564282
230
231
232 Gradient of the MolecularEnergy:
233 1 -0.1597605054
234 2 0.1416551222
235
236 MBPT2:
237 Function Parameters:
238 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
239 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
240 hessian_accuracy = 0.000000e+00 (1.000000e-04)
241
242 Molecular Coordinates:
243 IntMolecularCoor Parameters:
244 update_bmat = no
245 scale_bonds = 1.0000000000
246 scale_bends = 1.0000000000
247 scale_tors = 1.0000000000
248 scale_outs = 1.0000000000
249 symmetry_tolerance = 1.000000e-05
250 simple_tolerance = 1.000000e-03
251 coordinate_tolerance = 1.000000e-07
252 have_fixed_values = 0
253 max_update_steps = 100
254 max_update_disp = 0.500000
255 have_fixed_values = 0
256
257 Molecular formula: H2O
258 molecule<Molecule>: (
259 symmetry = c2v
260 unit = "angstrom"
261 { n atoms geometry }={
262 1 O [ 0.0000000000 0.0000000000 0.3700000000]
263 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
264 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
265 }
266 )
267 Atomic Masses:
268 15.99491 1.00783 1.00783
269
270 Bonds:
271 STRE s1 0.95441 1 2 O-H
272 STRE s2 0.95441 1 3 O-H
273 Bends:
274 BEND b1 109.62251 2 1 3 H-O-H
275
276 SymmMolecularCoor Parameters:
277 change_coordinates = no
278 transform_hessian = yes
279 max_kappa2 = 10.000000
280
281 GaussianBasisSet:
282 nbasis = 36
283 nshell = 16
284 nprim = 27
285 name = "6-311++G**"
286 Reference Wavefunction:
287 Function Parameters:
288 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
289 gradient_accuracy = 0.000000e+00 (1.000000e-06)
290 hessian_accuracy = 0.000000e+00 (1.000000e-04)
291
292 Molecule:
293 Molecular formula: H2O
294 molecule<Molecule>: (
295 symmetry = c2v
296 unit = "angstrom"
297 { n atoms geometry }={
298 1 O [ 0.0000000000 0.0000000000 0.3700000000]
299 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
300 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
301 }
302 )
303 Atomic Masses:
304 15.99491 1.00783 1.00783
305
306 GaussianBasisSet:
307 nbasis = 36
308 nshell = 16
309 nprim = 27
310 name = "6-311++G**"
311 SCF Parameters:
312 maxiter = 40
313 density_reset_frequency = 10
314 level_shift = 0.000000
315
316 CLSCF Parameters:
317 charge = 0.0000000000
318 ndocc = 5
319 docc = [ 3 0 1 1 ]
320
321
322 The following keywords in "orthog_h2omp2006311ppgssc2vt1can.in" were ignored:
323 mpqc:mole:reference:guess_wavefunction:multiplicity
324 mpqc:mole:reference:multiplicity
325
326 CPU Wall
327mpqc: 2.25 2.40
328 calc: 2.06 2.20
329 mp2-mem: 2.06 2.20
330 Laj: 0.11 0.11
331 make_gmat for Laj: 0.10 0.10
332 gmat: 0.10 0.10
333 Pab and Wab: 0.00 0.00
334 Pkj and Wkj: 0.04 0.05
335 make_gmat for Wkj: 0.02 0.03
336 gmat: 0.02 0.03
337 cphf: 0.32 0.24
338 gmat: 0.25 0.22
339 hcore contrib.: 0.02 0.03
340 mp2 passes: 0.76 0.83
341 1. q.b.t.: 0.01 0.00
342 2. q.b.t.: 0.00 0.01
343 3. q.t.: 0.01 0.01
344 3.qbt+4.qbt+non-sep contrib.: 0.40 0.47
345 4. q.t.: 0.00 0.00
346 Pab and Wab: 0.00 0.01
347 Pkj and Wkj: 0.01 0.00
348 Waj and Laj: 0.00 0.00
349 compute ecorr: 0.00 0.00
350 divide (ia|jb)'s: 0.00 0.00
351 erep+1.qt+2.qt: 0.33 0.33
352 overlap contrib.: 0.01 0.01
353 sep 2PDM contrib.: 0.27 0.33
354 vector: 0.38 0.43
355 density: 0.01 0.00
356 evals: 0.01 0.01
357 extrap: 0.03 0.02
358 fock: 0.30 0.38
359 accum: 0.00 0.00
360 ao_gmat: 0.21 0.25
361 start thread: 0.21 0.23
362 stop thread: 0.00 0.01
363 init pmax: 0.00 0.00
364 local data: 0.00 0.00
365 setup: 0.04 0.05
366 sum: 0.00 0.00
367 symm: 0.04 0.06
368 input: 0.19 0.20
369 vector: 0.04 0.04
370 density: 0.00 0.00
371 evals: 0.00 0.00
372 extrap: 0.00 0.01
373 fock: 0.03 0.02
374 accum: 0.00 0.00
375 ao_gmat: 0.00 0.01
376 start thread: 0.00 0.00
377 stop thread: 0.00 0.00
378 init pmax: 0.00 0.00
379 local data: 0.00 0.00
380 setup: 0.00 0.01
381 sum: 0.00 0.00
382 symm: 0.03 0.01
383
384 End Time: Sat Apr 6 14:15:13 2002
385
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