source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gd2h.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: 13.7 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 14:16:24 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 8 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 6 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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 1 1 0 4 1 1
30 Maximum orthogonalization residual = 2.07122
31 Minimum orthogonalization residual = 0.115954
32 docc = [ 3 0 0 0 0 2 1 1 ]
33 nbasis = 12
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 1 1 0 4 1 1
39 Maximum orthogonalization residual = 2.07122
40 Minimum orthogonalization residual = 0.115954
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 52090 bytes
46 integral cache = 31946662 bytes
47 nuclear repulsion energy = 25.3653876497
48
49 2503 integrals
50 iter 1 energy = -75.7984057530 delta = 4.66360e-01
51 2552 integrals
52 iter 2 energy = -75.8545168491 delta = 5.32176e-02
53 2501 integrals
54 iter 3 energy = -75.8559619467 delta = 1.03700e-02
55 2557 integrals
56 iter 4 energy = -75.8559903565 delta = 1.63522e-03
57 2558 integrals
58 iter 5 energy = -75.8559904608 delta = 9.35105e-05
59 2559 integrals
60 iter 6 energy = -75.8559904689 delta = 4.30256e-06
61
62 HOMO is 1 B2u = -0.366169
63 LUMO is 1 B2g = 0.414674
64
65 total scf energy = -75.8559904689
66
67 docc = [ 3 0 0 0 0 2 1 1 ]
68 nbasis = 12
69
70 Molecular formula C2H2
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = symm1_c2h2mp222sto3gd2h
75 restart_file = symm1_c2h2mp222sto3gd2h.ckpt
76 restart = no
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 Entered memgrp based MP2 routine
87 nproc = 1
88 Memory available per node: 32000000 Bytes
89 Static memory used per node: 3872 Bytes
90 Total memory used per node: 64512 Bytes
91 Memory required for one pass: 64512 Bytes
92 Minimum memory required: 19584 Bytes
93 Batch size: 5
94 npass rest nbasis nshell nfuncmax
95 1 0 12 6 4
96 nocc nvir nfzc nfzv
97 7 5 2 2
98
99 SCF::compute: energy accuracy = 1.0000000e-08
100
101 integral intermediate storage = 52090 bytes
102 integral cache = 31946662 bytes
103 nuclear repulsion energy = 25.3653876497
104
105 2503 integrals
106 iter 1 energy = -75.8560168042 delta = 4.64969e-01
107 2559 integrals
108 iter 2 energy = -75.8559904673 delta = 6.66755e-06
109 2537 integrals
110 iter 3 energy = -75.8559904683 delta = 2.98805e-06
111 2501 integrals
112 iter 4 energy = -75.8559904681 delta = 1.28983e-06
113 2559 integrals
114 iter 5 energy = -75.8559904688 delta = 6.36805e-07
115 2551 integrals
116 iter 6 energy = -75.8559904689 delta = 1.76247e-06
117
118 HOMO is 1 B2u = -0.366169
119 LUMO is 1 B2g = 0.414674
120
121 total scf energy = -75.8559904689
122
123 WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au
124
125
126 Memory used for integral intermediates: 155294 Bytes
127 Memory used for integral storage: 15893969 Bytes
128 Size of global distributed array: 40320 Bytes
129 Beginning pass 1
130 Begin loop over shells (erep, 1.+2. q.t.)
131 working on shell pair ( 0 0), 10.0% complete
132 working on shell pair ( 1 1), 20.0% complete
133 working on shell pair ( 2 1), 30.0% complete
134 working on shell pair ( 3 0), 40.0% complete
135 working on shell pair ( 3 2), 50.0% complete
136 working on shell pair ( 4 0), 60.0% complete
137 working on shell pair ( 4 2), 70.0% complete
138 working on shell pair ( 4 4), 80.0% complete
139 working on shell pair ( 5 1), 90.0% complete
140 working on shell pair ( 5 3), 100.0% complete
141 working on shell pair ( 5 5), 110.0% complete
142 End of loop over shells
143 Begin third q.t.
144 End of third q.t.
145 Begin fourth q.t.
146 End of fourth q.t.
147 Begin third and fourth q.b.t.
148 working on shell pair ( 0 0), 10.0% complete
149 working on shell pair ( 1 1), 20.0% complete
150 working on shell pair ( 2 1), 30.0% complete
151 working on shell pair ( 3 0), 40.0% complete
152 working on shell pair ( 3 2), 50.0% complete
153 working on shell pair ( 4 0), 60.0% complete
154 working on shell pair ( 4 2), 70.0% complete
155 working on shell pair ( 4 4), 80.0% complete
156 working on shell pair ( 5 1), 90.0% complete
157 working on shell pair ( 5 3), 100.0% complete
158 working on shell pair ( 5 5), 110.0% complete
159 End of third and fourth q.b.t.
160 Done with pass 1
161
162 Largest first order coefficients (unique):
163 1 -0.10202008 1 B3u 1 B3u -> 1 B2g 1 B2g (+-+-)
164 2 -0.10202008 1 B2u 1 B2u -> 1 B3g 1 B3g (+-+-)
165 3 -0.08081825 1 B3u 1 B2u -> 1 B2g 1 B3g (+-+-)
166 4 -0.07021733 1 B3u 1 B2u -> 1 B2g 1 B3g (++++)
167 5 0.03084157 1 B2u 2 Ag -> 1 B3g 3 B1u (+-+-)
168 6 0.03084157 1 B3u 2 Ag -> 1 B2g 3 B1u (+-+-)
169 7 -0.02940460 2 B1u 2 B1u -> 3 B1u 3 B1u (+-+-)
170 8 -0.02415790 3 Ag 3 Ag -> 3 B1u 3 B1u (+-+-)
171 9 -0.01863093 2 B1u 2 B1u -> 1 B3g 1 B3g (+-+-)
172 10 -0.01863093 2 B1u 2 B1u -> 1 B2g 1 B2g (+-+-)
173
174 RHF energy [au]: -75.855990468861
175 MP2 correlation energy [au]: -0.091942607184
176 MP2 energy [au]: -75.947933076045
177
178 D1(MP2) = 0.00242479
179 S2 matrix 1-norm = 0.00242479
180 S2 matrix inf-norm = 0.00242479
181 S2 diagnostic = 0.00076679
182
183 Largest S2 values (unique determinants):
184 1 -0.00242479 2 B1u -> 3 B1u
185 2 0.00000000 1 B3u -> 1 B2g
186 3 0.00000000 1 B2u -> 1 B3g
187 4 -0.00000000 3 Ag -> 3 B1u
188 5 0.00000000 2 Ag -> 3 B1u
189 6 0.00000000 2 Ag -> 1 B3g
190 7 0.00000000 2 Ag -> 1 B2g
191 8 0.00000000 2 B1u -> 1 B3g
192 9 0.00000000 2 B1u -> 1 B2g
193 10 0.00000000 3 Ag -> 1 B3g
194
195 D2(MP1) = 0.13806799
196
197 CPHF: iter = 1 rms(P) = 0.0011150337 eps = 0.0000000100
198 CPHF: iter = 2 rms(P) = 0.0000504728 eps = 0.0000000100
199 CPHF: iter = 3 rms(P) = 0.0000013785 eps = 0.0000000100
200 CPHF: iter = 4 rms(P) = 0.0000000625 eps = 0.0000000100
201 CPHF: iter = 5 rms(P) = 0.0000000009 eps = 0.0000000100
202
203 Total MP2 gradient [au]:
204 1 H 0.0000000000 0.0000000000 0.0065269890
205 2 C 0.0000000000 0.0000000000 -0.1363703056
206 3 C 0.0000000000 0.0000000000 0.1363703056
207 4 H 0.0000000000 0.0000000000 -0.0065269890
208
209 Value of the MolecularEnergy: -75.9479330760
210
211
212 Gradient of the MolecularEnergy:
213 1 -0.0983400787
214 2 -0.0852861007
215
216 MBPT2:
217 Function Parameters:
218 value_accuracy = 6.978247e-08 (1.000000e-06) (computed)
219 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
220 hessian_accuracy = 0.000000e+00 (1.000000e-04)
221
222 Molecular Coordinates:
223 IntMolecularCoor Parameters:
224 update_bmat = no
225 scale_bonds = 1.0000000000
226 scale_bends = 1.0000000000
227 scale_tors = 1.0000000000
228 scale_outs = 1.0000000000
229 symmetry_tolerance = 1.000000e-05
230 simple_tolerance = 1.000000e-03
231 coordinate_tolerance = 1.000000e-07
232 have_fixed_values = 0
233 max_update_steps = 100
234 max_update_disp = 0.500000
235 have_fixed_values = 0
236
237 Molecular formula: C2H2
238 molecule<Molecule>: (
239 symmetry = d2h
240 unit = "angstrom"
241 { n atoms geometry }={
242 1 H [ 0.0000000000 0.0000000000 1.6500000000]
243 2 C [ 0.0000000000 0.0000000000 0.5800000000]
244 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
245 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
246 }
247 )
248 Atomic Masses:
249 1.00783 12.00000 12.00000 1.00783
250
251 Bonds:
252 STRE s1 1.07000 1 2 H-C
253 STRE s2 1.16000 2 3 C-C
254 STRE s3 1.07000 3 4 C-H
255 Bends:
256 LINIP b1 0.00000 1 2 3 H-C-C
257 LINOP b2 0.00000 1 2 3 H-C-C
258 LINIP b3 0.00000 2 3 4 C-C-H
259 LINOP b4 0.00000 2 3 4 C-C-H
260 Torsions:
261 STOR st1 -0.00000 1 2 3 4 H-C-C-H
262
263 SymmMolecularCoor Parameters:
264 change_coordinates = no
265 transform_hessian = yes
266 max_kappa2 = 10.000000
267
268 GaussianBasisSet:
269 nbasis = 12
270 nshell = 6
271 nprim = 18
272 name = "STO-3G"
273 Reference Wavefunction:
274 Function Parameters:
275 value_accuracy = 6.978247e-10 (1.000000e-08) (computed)
276 gradient_accuracy = 0.000000e+00 (1.000000e-06)
277 hessian_accuracy = 0.000000e+00 (1.000000e-04)
278
279 Molecule:
280 Molecular formula: C2H2
281 molecule<Molecule>: (
282 symmetry = d2h
283 unit = "angstrom"
284 { n atoms geometry }={
285 1 H [ 0.0000000000 0.0000000000 1.6500000000]
286 2 C [ 0.0000000000 0.0000000000 0.5800000000]
287 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
288 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
289 }
290 )
291 Atomic Masses:
292 1.00783 12.00000 12.00000 1.00783
293
294 GaussianBasisSet:
295 nbasis = 12
296 nshell = 6
297 nprim = 18
298 name = "STO-3G"
299 SCF Parameters:
300 maxiter = 40
301 density_reset_frequency = 10
302 level_shift = 0.000000
303
304 CLSCF Parameters:
305 charge = 0.0000000000
306 ndocc = 7
307 docc = [ 3 0 0 0 0 2 1 1 ]
308
309
310 The following keywords in "symm1_c2h2mp222sto3gd2h.in" were ignored:
311 mpqc:mole:reference:guess_wavefunction:multiplicity
312 mpqc:mole:reference:multiplicity
313
314 CPU Wall
315mpqc: 0.62 0.62
316 calc: 0.38 0.38
317 mp2-mem: 0.38 0.37
318 Laj: 0.02 0.02
319 make_gmat for Laj: 0.02 0.02
320 gmat: 0.02 0.02
321 Pab and Wab: 0.00 0.00
322 Pkj and Wkj: 0.01 0.01
323 make_gmat for Wkj: 0.01 0.01
324 gmat: 0.01 0.01
325 cphf: 0.03 0.04
326 gmat: 0.02 0.03
327 hcore contrib.: 0.01 0.01
328 mp2 passes: 0.09 0.08
329 1. q.b.t.: 0.00 0.00
330 2. q.b.t.: 0.00 0.00
331 3. q.t.: 0.00 0.00
332 3.qbt+4.qbt+non-sep contrib.: 0.05 0.05
333 4. q.t.: 0.00 0.00
334 Pab and Wab: 0.00 0.00
335 Pkj and Wkj: 0.00 0.00
336 Waj and Laj: 0.00 0.00
337 compute ecorr: 0.00 0.00
338 divide (ia|jb)'s: 0.00 0.00
339 erep+1.qt+2.qt: 0.04 0.03
340 overlap contrib.: 0.00 0.00
341 sep 2PDM contrib.: 0.04 0.04
342 vector: 0.09 0.09
343 density: 0.01 0.00
344 evals: 0.00 0.01
345 extrap: 0.02 0.01
346 fock: 0.05 0.05
347 accum: 0.00 0.00
348 ao_gmat: 0.01 0.01
349 start thread: 0.01 0.01
350 stop thread: 0.00 0.00
351 init pmax: 0.00 0.00
352 local data: 0.00 0.00
353 setup: 0.03 0.02
354 sum: 0.00 0.00
355 symm: 0.00 0.02
356 input: 0.24 0.24
357 vector: 0.07 0.08
358 density: 0.02 0.00
359 evals: 0.01 0.01
360 extrap: 0.00 0.01
361 fock: 0.03 0.05
362 accum: 0.00 0.00
363 ao_gmat: 0.01 0.01
364 start thread: 0.01 0.01
365 stop thread: 0.00 0.00
366 init pmax: 0.00 0.00
367 local data: 0.00 0.00
368 setup: 0.02 0.02
369 sum: 0.00 0.00
370 symm: 0.00 0.02
371
372 End Time: Sat Apr 6 14:16:24 2002
373
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