source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/opt_h2scf631gsd2hopt.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: 11.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n106
7 Start Time: Sun Jan 9 18:53:19 2005
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 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 2
21
22 IntCoorGen: generated 1 coordinates.
23 Forming optimization coordinates:
24 SymmMolecularCoor::form_variable_coordinates()
25 expected 0 coordinates
26 found 1 variable coordinates
27 found 0 constant coordinates
28 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
29 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
30
31 CLSCF::init: total charge = 0
32
33 Starting from core Hamiltonian guess
34
35 Using symmetric orthogonalization.
36 n(basis): 1 0 0 0 0 1 0 0
37 Maximum orthogonalization residual = 1.65987
38 Minimum orthogonalization residual = 0.340127
39 docc = [ 1 0 0 0 0 0 0 0 ]
40 nbasis = 2
41
42 CLSCF::init: total charge = 0
43
44 Projecting guess wavefunction into the present basis set
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 2107 bytes
49 integral cache = 31997845 bytes
50 nuclear repulsion energy = 0.7151043905
51
52 4 integrals
53 iter 1 energy = -1.1167593102 delta = 6.95656e-01
54 4 integrals
55 iter 2 energy = -1.1167593102 delta = 0.00000e+00
56
57 HOMO is 1 Ag = -0.578554
58 LUMO is 1 B1u = 0.671144
59
60 total scf energy = -1.1167593102
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 2
65 Using symmetric orthogonalization.
66 n(basis): 2 0 0 0 0 2 0 0
67 Maximum orthogonalization residual = 2.83897
68 Minimum orthogonalization residual = 0.096229
69 The number of electrons in the projected density = 1.9994
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 4
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = opt_h2scf631gsd2hopt
79 restart_file = opt_h2scf631gsd2hopt.ckpt
80 restart = no
81 checkpoint = no
82 savestate = no
83 do_energy = yes
84 do_gradient = no
85 optimize = yes
86 write_pdb = no
87 print_mole = yes
88 print_timings = yes
89
90 SCF::compute: energy accuracy = 1.0000000e-06
91
92 integral intermediate storage = 3698 bytes
93 integral cache = 31996142 bytes
94 nuclear repulsion energy = 0.7151043905
95
96 31 integrals
97 iter 1 energy = -1.1233355606 delta = 2.09095e-01
98 31 integrals
99 iter 2 energy = -1.1266776571 delta = 2.60730e-02
100 31 integrals
101 iter 3 energy = -1.1267553176 delta = 4.55836e-03
102 31 integrals
103 iter 4 energy = -1.1267553180 delta = 9.85737e-06
104
105 HOMO is 1 Ag = -0.595817
106 LUMO is 1 B1u = 0.238473
107
108 total scf energy = -1.1267553180
109
110 SCF::compute: gradient accuracy = 1.0000000e-04
111
112 Total Gradient:
113 1 H 0.0000000000 0.0000000000 0.0075613228
114 2 H 0.0000000000 0.0000000000 -0.0075613228
115
116 Max Gradient : 0.0075613228 0.0001000000 no
117 Max Displacement : 0.0175592399 0.0001000000 no
118 Gradient*Displace: 0.0002655422 0.0001000000 no
119
120 taking step of size 0.035118
121
122 CLHF: changing atomic coordinates:
123 Molecular formula: H2
124 molecule<Molecule>: (
125 symmetry = d2h
126 unit = "angstrom"
127 { n atoms geometry }={
128 1 H [ 0.0000000000 -0.0000000000 0.3607080497]
129 2 H [ 0.0000000000 -0.0000000000 -0.3607080497]
130 }
131 )
132 Atomic Masses:
133 1.00783 1.00783
134
135 SCF::compute: energy accuracy = 3.7806614e-07
136
137 integral intermediate storage = 3698 bytes
138 integral cache = 31996142 bytes
139 nuclear repulsion energy = 0.7335256995
140
141 Using symmetric orthogonalization.
142 n(basis): 2 0 0 0 0 2 0 0
143 Maximum orthogonalization residual = 2.85632
144 Minimum orthogonalization residual = 0.0924191
145 31 integrals
146 iter 1 energy = -1.1266523381 delta = 1.97421e-01
147 31 integrals
148 iter 2 energy = -1.1267705199 delta = 4.80282e-03
149 31 integrals
150 iter 3 energy = -1.1267731700 delta = 8.36837e-04
151 31 integrals
152 iter 4 energy = -1.1267731700 delta = 9.97992e-08
153
154 HOMO is 1 Ag = -0.601523
155 LUMO is 1 B1u = 0.243423
156
157 total scf energy = -1.1267731700
158
159 SCF::compute: gradient accuracy = 3.7806614e-05
160
161 Total Gradient:
162 1 H -0.0000000000 0.0000000000 -0.0068340696
163 2 H 0.0000000000 0.0000000000 0.0068340696
164
165 Max Gradient : 0.0068340696 0.0001000000 no
166 Max Displacement : 0.0083360748 0.0001000000 no
167 Gradient*Displace: 0.0001139386 0.0001000000 no
168
169 taking step of size 0.016672
170
171 CLHF: changing atomic coordinates:
172 Molecular formula: H2
173 molecule<Molecule>: (
174 symmetry = d2h
175 unit = "angstrom"
176 { n atoms geometry }={
177 1 H [ -0.0000000000 0.0000000000 0.3651193109]
178 2 H [ -0.0000000000 0.0000000000 -0.3651193109]
179 }
180 )
181 Atomic Masses:
182 1.00783 1.00783
183
184 SCF::compute: energy accuracy = 3.4170348e-07
185
186 integral intermediate storage = 3698 bytes
187 integral cache = 31996142 bytes
188 nuclear repulsion energy = 0.7246634638
189
190 Using symmetric orthogonalization.
191 n(basis): 2 0 0 0 0 2 0 0
192 Maximum orthogonalization residual = 2.84809
193 Minimum orthogonalization residual = 0.0942263
194 31 integrals
195 iter 1 energy = -1.1268002488 delta = 1.99692e-01
196 31 integrals
197 iter 2 energy = -1.1268271627 delta = 2.30593e-03
198 31 integrals
199 iter 3 energy = -1.1268277719 delta = 4.02560e-04
200 31 integrals
201 iter 4 energy = -1.1268277719 delta = 3.72673e-08
202
203 HOMO is 1 Ag = -0.598798
204 LUMO is 1 B1u = 0.241078
205
206 total scf energy = -1.1268277719
207
208 SCF::compute: gradient accuracy = 3.4170348e-05
209
210 Total Gradient:
211 1 H 0.0000000000 0.0000000000 0.0002167132
212 2 H -0.0000000000 0.0000000000 -0.0002167132
213
214 Max Gradient : 0.0002167132 0.0001000000 no
215 Max Displacement : 0.0002562180 0.0001000000 no
216 Gradient*Displace: 0.0000001111 0.0001000000 yes
217
218 taking step of size 0.000512
219
220 CLHF: changing atomic coordinates:
221 Molecular formula: H2
222 molecule<Molecule>: (
223 symmetry = d2h
224 unit = "angstrom"
225 { n atoms geometry }={
226 1 H [ 0.0000000000 -0.0000000000 0.3649837261]
227 2 H [ 0.0000000000 -0.0000000000 -0.3649837261]
228 }
229 )
230 Atomic Masses:
231 1.00783 1.00783
232
233 SCF::compute: energy accuracy = 1.0835659e-08
234
235 integral intermediate storage = 3698 bytes
236 integral cache = 31996142 bytes
237 nuclear repulsion energy = 0.7249326629
238
239 Using symmetric orthogonalization.
240 n(basis): 2 0 0 0 0 2 0 0
241 Maximum orthogonalization residual = 2.84834
242 Minimum orthogonalization residual = 0.0941708
243 31 integrals
244 iter 1 energy = -1.1268278032 delta = 1.98943e-01
245 31 integrals
246 iter 2 energy = -1.1268278284 delta = 7.04798e-05
247 31 integrals
248 iter 3 energy = -1.1268278290 delta = 1.23005e-05
249 31 integrals
250 iter 4 energy = -1.1268278290 delta = 3.08679e-11
251
252 HOMO is 1 Ag = -0.598882
253 LUMO is 1 B1u = 0.241150
254
255 total scf energy = -1.1268278290
256
257 SCF::compute: gradient accuracy = 1.0835659e-06
258
259 Total Gradient:
260 1 H -0.0000000000 -0.0000000000 0.0000059601
261 2 H 0.0000000000 -0.0000000000 -0.0000059601
262
263 Max Gradient : 0.0000059601 0.0001000000 yes
264 Max Displacement : 0.0000072458 0.0001000000 yes
265 Gradient*Displace: 0.0000000001 0.0001000000 yes
266
267 All convergence criteria have been met.
268 The optimization has converged.
269
270 Value of the MolecularEnergy: -1.1268278290
271
272 Function Parameters:
273 value_accuracy = 0.000000e+00 (1.083566e-08) (computed)
274 gradient_accuracy = 0.000000e+00 (1.083566e-06) (computed)
275 hessian_accuracy = 0.000000e+00 (1.000000e-04)
276
277 Molecular Coordinates:
278 IntMolecularCoor Parameters:
279 update_bmat = no
280 scale_bonds = 1
281 scale_bends = 1
282 scale_tors = 1
283 scale_outs = 1
284 symmetry_tolerance = 1.000000e-05
285 simple_tolerance = 1.000000e-03
286 coordinate_tolerance = 1.000000e-07
287 have_fixed_values = 0
288 max_update_steps = 100
289 max_update_disp = 0.500000
290 have_fixed_values = 0
291
292 Molecular formula: H2
293 molecule<Molecule>: (
294 symmetry = d2h
295 unit = "angstrom"
296 { n atoms geometry }={
297 1 H [ 0.0000000000 -0.0000000000 0.3649837261]
298 2 H [ 0.0000000000 -0.0000000000 -0.3649837261]
299 }
300 )
301 Atomic Masses:
302 1.00783 1.00783
303
304 Bonds:
305 STRE s1 0.72997 1 2 H-H
306
307 SymmMolecularCoor Parameters:
308 change_coordinates = no
309 transform_hessian = yes
310 max_kappa2 = 10.000000
311
312 GaussianBasisSet:
313 nbasis = 4
314 nshell = 4
315 nprim = 8
316 name = "6-31G*"
317 Natural Population Analysis:
318 n atom charge ne(S)
319 1 H 0.000000 1.000000
320 2 H 0.000000 1.000000
321
322 SCF Parameters:
323 maxiter = 40
324 density_reset_frequency = 10
325 level_shift = 0.000000
326
327 CLSCF Parameters:
328 charge = 0
329 ndocc = 1
330 docc = [ 1 0 0 0 0 0 0 0 ]
331
332 The following keywords in "opt_h2scf631gsd2hopt.in" were ignored:
333 mpqc:mole:guess_wavefunction:multiplicity
334 mpqc:mole:multiplicity
335
336 CPU Wall
337mpqc: 0.14 0.14
338 NAO: 0.00 0.00
339 calc: 0.07 0.07
340 compute gradient: 0.03 0.01
341 nuc rep: 0.00 0.00
342 one electron gradient: 0.01 0.00
343 overlap gradient: 0.01 0.00
344 two electron gradient: 0.01 0.01
345 contribution: 0.01 0.00
346 start thread: 0.01 0.00
347 stop thread: 0.00 0.00
348 setup: 0.00 0.00
349 vector: 0.04 0.05
350 density: 0.00 0.00
351 evals: 0.00 0.00
352 extrap: 0.02 0.01
353 fock: 0.02 0.02
354 accum: 0.00 0.00
355 ao_gmat: 0.00 0.00
356 start thread: 0.00 0.00
357 stop thread: 0.00 0.00
358 init pmax: 0.00 0.00
359 local data: 0.00 0.00
360 setup: 0.01 0.01
361 sum: 0.00 0.00
362 symm: 0.01 0.01
363 input: 0.07 0.07
364 vector: 0.01 0.00
365 density: 0.00 0.00
366 evals: 0.00 0.00
367 extrap: 0.00 0.00
368 fock: 0.00 0.00
369 accum: 0.00 0.00
370 ao_gmat: 0.00 0.00
371 start thread: 0.00 0.00
372 stop thread: 0.00 0.00
373 init pmax: 0.00 0.00
374 local data: 0.00 0.00
375 setup: 0.00 0.00
376 sum: 0.00 0.00
377 symm: 0.00 0.00
378
379 End Time: Sun Jan 9 18:53:19 2005
380
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