source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_c2h2mp222sto3gci.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: 13.9 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 14:16:23 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): 6 6
30 Maximum orthogonalization residual = 2.07122
31 Minimum orthogonalization residual = 0.115954
32 docc = [ 3 4 ]
33 nbasis = 12
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 6 6
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 4 Au = -0.366169
63 LUMO is 4 Ag = 0.414674
64
65 total scf energy = -75.8559904689
66
67 docc = [ 3 4 ]
68 nbasis = 12
69
70 Molecular formula C2H2
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = symm1_c2h2mp222sto3gci
75 restart_file = symm1_c2h2mp222sto3gci.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 4 Au = -0.366169
119 LUMO is 4 Ag = 0.414674
120
121 total scf energy = -75.8559904689
122 NOTE: There are degenerate orbitals within an irrep. This will make
123 some diagnostics, such as the largest amplitude, nonunique.
124 NOTE: There are degenerate orbitals within an irrep. This will make
125 some diagnostics, such as the largest amplitude, nonunique.
126
127 WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.157979 au
128
129
130 Memory used for integral intermediates: 155294 Bytes
131 Memory used for integral storage: 15893969 Bytes
132 Size of global distributed array: 40320 Bytes
133 Beginning pass 1
134 Begin loop over shells (erep, 1.+2. q.t.)
135 working on shell pair ( 0 0), 10.0% complete
136 working on shell pair ( 1 1), 20.0% complete
137 working on shell pair ( 2 1), 30.0% complete
138 working on shell pair ( 3 0), 40.0% complete
139 working on shell pair ( 3 2), 50.0% complete
140 working on shell pair ( 4 0), 60.0% complete
141 working on shell pair ( 4 2), 70.0% complete
142 working on shell pair ( 4 4), 80.0% complete
143 working on shell pair ( 5 1), 90.0% complete
144 working on shell pair ( 5 3), 100.0% complete
145 working on shell pair ( 5 5), 110.0% complete
146 End of loop over shells
147 Begin third q.t.
148 End of third q.t.
149 Begin fourth q.t.
150 End of fourth q.t.
151 Begin third and fourth q.b.t.
152 working on shell pair ( 0 0), 10.0% complete
153 working on shell pair ( 1 1), 20.0% complete
154 working on shell pair ( 2 1), 30.0% complete
155 working on shell pair ( 3 0), 40.0% complete
156 working on shell pair ( 3 2), 50.0% complete
157 working on shell pair ( 4 0), 60.0% complete
158 working on shell pair ( 4 2), 70.0% complete
159 working on shell pair ( 4 4), 80.0% complete
160 working on shell pair ( 5 1), 90.0% complete
161 working on shell pair ( 5 3), 100.0% complete
162 working on shell pair ( 5 5), 110.0% complete
163 End of third and fourth q.b.t.
164 Done with pass 1
165
166 Largest first order coefficients (unique):
167 1 -0.10185890 3 Au 3 Au -> 4 Ag 4 Ag (+-+-)
168 2 -0.10185890 4 Au 4 Au -> 5 Ag 5 Ag (+-+-)
169 3 -0.08065707 4 Au 3 Au -> 5 Ag 4 Ag (+-+-)
170 4 -0.07021733 4 Au 3 Au -> 5 Ag 4 Ag (++++)
171 5 0.03081437 4 Au 2 Ag -> 5 Ag 5 Au (+-+-)
172 6 0.03081437 3 Au 2 Ag -> 4 Ag 5 Au (+-+-)
173 7 -0.02940460 2 Au 2 Au -> 5 Au 5 Au (+-+-)
174 8 -0.02415790 3 Ag 3 Ag -> 5 Au 5 Au (+-+-)
175 9 -0.01863093 2 Au 2 Au -> 4 Ag 4 Ag (+-+-)
176 10 -0.01863093 2 Au 2 Au -> 5 Ag 5 Ag (+-+-)
177
178 RHF energy [au]: -75.855990468861
179 MP2 correlation energy [au]: -0.091942607184
180 MP2 energy [au]: -75.947933076045
181
182 D1(MP2) = 0.00242479
183 S2 matrix 1-norm = 0.00242479
184 S2 matrix inf-norm = 0.00242479
185 S2 diagnostic = 0.00076679
186
187 Largest S2 values (unique determinants):
188 1 -0.00242479 2 Au -> 5 Au
189 2 -0.00000000 4 Au -> 5 Ag
190 3 0.00000000 4 Au -> 5 Au
191 4 0.00000000 3 Ag -> 5 Ag
192 5 -0.00000000 3 Au -> 4 Ag
193 6 -0.00000000 2 Ag -> 5 Ag
194 7 0.00000000 2 Ag -> 5 Au
195 8 0.00000000 3 Au -> 5 Ag
196 9 0.00000000 2 Ag -> 4 Ag
197 10 -0.00000000 3 Au -> 5 Au
198
199 D2(MP1) = 0.13806799
200
201 CPHF: iter = 1 rms(P) = 0.0011150337 eps = 0.0000000100
202 CPHF: iter = 2 rms(P) = 0.0000504728 eps = 0.0000000100
203 CPHF: iter = 3 rms(P) = 0.0000013785 eps = 0.0000000100
204 CPHF: iter = 4 rms(P) = 0.0000000625 eps = 0.0000000100
205 CPHF: iter = 5 rms(P) = 0.0000000009 eps = 0.0000000100
206
207 Total MP2 gradient [au]:
208 1 H -0.0000000000 -0.0000000000 0.0065269890
209 2 C -0.0000000000 -0.0000000000 -0.1363703056
210 3 C 0.0000000000 0.0000000000 0.1363703056
211 4 H 0.0000000000 0.0000000000 -0.0065269890
212
213 Value of the MolecularEnergy: -75.9479330760
214
215
216 Gradient of the MolecularEnergy:
217 1 -0.0983400787
218 2 -0.0852861007
219
220 MBPT2:
221 Function Parameters:
222 value_accuracy = 6.978281e-08 (1.000000e-06) (computed)
223 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
224 hessian_accuracy = 0.000000e+00 (1.000000e-04)
225
226 Molecular Coordinates:
227 IntMolecularCoor Parameters:
228 update_bmat = no
229 scale_bonds = 1.0000000000
230 scale_bends = 1.0000000000
231 scale_tors = 1.0000000000
232 scale_outs = 1.0000000000
233 symmetry_tolerance = 1.000000e-05
234 simple_tolerance = 1.000000e-03
235 coordinate_tolerance = 1.000000e-07
236 have_fixed_values = 0
237 max_update_steps = 100
238 max_update_disp = 0.500000
239 have_fixed_values = 0
240
241 Molecular formula: C2H2
242 molecule<Molecule>: (
243 symmetry = ci
244 unit = "angstrom"
245 { n atoms geometry }={
246 1 H [ 0.0000000000 0.0000000000 1.6500000000]
247 2 C [ 0.0000000000 0.0000000000 0.5800000000]
248 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
249 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
250 }
251 )
252 Atomic Masses:
253 1.00783 12.00000 12.00000 1.00783
254
255 Bonds:
256 STRE s1 1.07000 1 2 H-C
257 STRE s2 1.16000 2 3 C-C
258 STRE s3 1.07000 3 4 C-H
259 Bends:
260 LINIP b1 0.00000 1 2 3 H-C-C
261 LINOP b2 0.00000 1 2 3 H-C-C
262 LINIP b3 0.00000 2 3 4 C-C-H
263 LINOP b4 0.00000 2 3 4 C-C-H
264 Torsions:
265 STOR st1 -0.00000 1 2 3 4 H-C-C-H
266
267 SymmMolecularCoor Parameters:
268 change_coordinates = no
269 transform_hessian = yes
270 max_kappa2 = 10.000000
271
272 GaussianBasisSet:
273 nbasis = 12
274 nshell = 6
275 nprim = 18
276 name = "STO-3G"
277 Reference Wavefunction:
278 Function Parameters:
279 value_accuracy = 6.978281e-10 (1.000000e-08) (computed)
280 gradient_accuracy = 0.000000e+00 (1.000000e-06)
281 hessian_accuracy = 0.000000e+00 (1.000000e-04)
282
283 Molecule:
284 Molecular formula: C2H2
285 molecule<Molecule>: (
286 symmetry = ci
287 unit = "angstrom"
288 { n atoms geometry }={
289 1 H [ 0.0000000000 0.0000000000 1.6500000000]
290 2 C [ 0.0000000000 0.0000000000 0.5800000000]
291 3 C [ 0.0000000000 0.0000000000 -0.5800000000]
292 4 H [ 0.0000000000 0.0000000000 -1.6500000000]
293 }
294 )
295 Atomic Masses:
296 1.00783 12.00000 12.00000 1.00783
297
298 GaussianBasisSet:
299 nbasis = 12
300 nshell = 6
301 nprim = 18
302 name = "STO-3G"
303 SCF Parameters:
304 maxiter = 40
305 density_reset_frequency = 10
306 level_shift = 0.000000
307
308 CLSCF Parameters:
309 charge = 0.0000000000
310 ndocc = 7
311 docc = [ 3 4 ]
312
313
314 The following keywords in "symm1_c2h2mp222sto3gci.in" were ignored:
315 mpqc:mole:reference:guess_wavefunction:multiplicity
316 mpqc:mole:reference:multiplicity
317
318 CPU Wall
319mpqc: 0.51 0.49
320 calc: 0.31 0.30
321 mp2-mem: 0.31 0.30
322 Laj: 0.01 0.02
323 make_gmat for Laj: 0.01 0.01
324 gmat: 0.01 0.01
325 Pab and Wab: 0.00 0.00
326 Pkj and Wkj: 0.01 0.00
327 make_gmat for Wkj: 0.00 0.00
328 gmat: 0.00 0.00
329 cphf: 0.02 0.01
330 gmat: 0.01 0.01
331 hcore contrib.: 0.02 0.01
332 mp2 passes: 0.09 0.08
333 1. q.b.t.: 0.00 0.00
334 2. q.b.t.: 0.00 0.00
335 3. q.t.: 0.00 0.00
336 3.qbt+4.qbt+non-sep contrib.: 0.05 0.05
337 4. q.t.: 0.00 0.00
338 Pab and Wab: 0.00 0.00
339 Pkj and Wkj: 0.00 0.00
340 Waj and Laj: 0.00 0.00
341 compute ecorr: 0.00 0.00
342 divide (ia|jb)'s: 0.00 0.00
343 erep+1.qt+2.qt: 0.04 0.03
344 overlap contrib.: 0.00 0.00
345 sep 2PDM contrib.: 0.04 0.04
346 vector: 0.04 0.05
347 density: 0.00 0.00
348 evals: 0.00 0.00
349 extrap: 0.00 0.00
350 fock: 0.03 0.02
351 accum: 0.00 0.00
352 ao_gmat: 0.01 0.01
353 start thread: 0.01 0.01
354 stop thread: 0.00 0.00
355 init pmax: 0.00 0.00
356 local data: 0.00 0.00
357 setup: 0.01 0.00
358 sum: 0.00 0.00
359 symm: 0.01 0.01
360 input: 0.19 0.19
361 vector: 0.04 0.04
362 density: 0.00 0.00
363 evals: 0.00 0.00
364 extrap: 0.00 0.00
365 fock: 0.02 0.02
366 accum: 0.00 0.00
367 ao_gmat: 0.02 0.01
368 start thread: 0.01 0.01
369 stop thread: 0.00 0.00
370 init pmax: 0.00 0.00
371 local data: 0.00 0.00
372 setup: 0.00 0.00
373 sum: 0.00 0.00
374 symm: 0.00 0.01
375
376 End Time: Sat Apr 6 14:16:23 2002
377
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