source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm1_cubscfsto3gc2v.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: 16.8 KB
RevLine 
[0b990d]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 14:22:55 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 116 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 42 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): 12 12 12 12
30 Maximum orthogonalization residual = 3.1974
31 Minimum orthogonalization residual = 0.16589
32 docc = [ 9 5 7 7 ]
33 nbasis = 48
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 12 12 12 12
39 Maximum orthogonalization residual = 3.1974
40 Minimum orthogonalization residual = 0.16589
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 597256 bytes
46 integral cache = 31383928 bytes
47 nuclear repulsion energy = 370.7642087535
48
49 160279 integrals
50 iter 1 energy = -302.6043980693 delta = 2.36348e-01
51 178012 integrals
52 iter 2 energy = -303.7280142656 delta = 5.49603e-02
53 164615 integrals
54 iter 3 energy = -303.7785891528 delta = 1.63089e-02
55 184084 integrals
56 iter 4 energy = -303.7806019414 delta = 4.42027e-03
57 187082 integrals
58 iter 5 energy = -303.7806137965 delta = 3.49229e-04
59 161364 integrals
60 iter 6 energy = -303.7806158906 delta = 3.93950e-05
61 188992 integrals
62 iter 7 energy = -303.7806141568 delta = 4.54920e-06
63
64 HOMO is 7 B1 = -0.341422
65 LUMO is 10 A1 = 0.482080
66
67 total scf energy = -303.7806141568
68
69 docc = [ 9 5 7 7 ]
70 nbasis = 48
71
72 Molecular formula C8H8
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = symm1_cubscfsto3gc2v
77 restart_file = symm1_cubscfsto3gc2v.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 integral intermediate storage = 597256 bytes
91 integral cache = 31383928 bytes
92 nuclear repulsion energy = 370.7642087535
93
94 160823 integrals
95 iter 1 energy = -303.7848973616 delta = 2.44492e-01
96 185310 integrals
97 iter 2 energy = -303.7804452139 delta = 1.15703e-03
98 174881 integrals
99 iter 3 energy = -303.7805651244 delta = 5.13521e-04
100 168835 integrals
101 iter 4 energy = -303.7805956447 delta = 2.22726e-04
102 187276 integrals
103 iter 5 energy = -303.7806026942 delta = 1.12994e-04
104 171590 integrals
105 iter 6 energy = -303.7806064174 delta = 5.38953e-05
106 180025 integrals
107 iter 7 energy = -303.7806144429 delta = 2.57013e-04
108 189601 integrals
109 iter 8 energy = -303.7806141568 delta = 6.24475e-07
110 173404 integrals
111 iter 9 energy = -303.7806141557 delta = 3.11951e-07
112 189856 integrals
113 iter 10 energy = -303.7806141568 delta = 4.57174e-08
114
115 HOMO is 5 A2 = -0.341422
116 LUMO is 10 A1 = 0.482080
117
118 total scf energy = -303.7806141568
119
120 SCF::compute: gradient accuracy = 1.0000000e-06
121
122 Total Gradient:
123 1 H 0.0008496419 0.0008496419 0.0008496419
124 2 H -0.0008496419 -0.0008496419 0.0008496419
125 3 H 0.0008496419 -0.0008496419 -0.0008496419
126 4 H -0.0008496419 0.0008496419 -0.0008496419
127 5 H -0.0008496419 -0.0008496419 -0.0008496419
128 6 H 0.0008496419 0.0008496419 -0.0008496419
129 7 H -0.0008496419 0.0008496419 0.0008496419
130 8 H 0.0008496419 -0.0008496419 0.0008496419
131 9 C -0.0079108576 -0.0079108576 -0.0079108576
132 10 C 0.0079108576 0.0079108576 -0.0079108576
133 11 C -0.0079108576 0.0079108576 0.0079108576
134 12 C 0.0079108576 -0.0079108576 0.0079108576
135 13 C 0.0079108576 0.0079108576 0.0079108576
136 14 C -0.0079108576 -0.0079108576 0.0079108576
137 15 C 0.0079108576 -0.0079108576 -0.0079108576
138 16 C -0.0079108576 0.0079108576 -0.0079108576
139
140 Value of the MolecularEnergy: -303.7806141568
141
142
143 Gradient of the MolecularEnergy:
144 1 0.0202396212
145 2 -0.0143531294
146
147 Function Parameters:
148 value_accuracy = 1.518820e-09 (1.000000e-08) (computed)
149 gradient_accuracy = 1.518820e-07 (1.000000e-06) (computed)
150 hessian_accuracy = 0.000000e+00 (1.000000e-04)
151
152 Molecular Coordinates:
153 IntMolecularCoor Parameters:
154 update_bmat = no
155 scale_bonds = 1.0000000000
156 scale_bends = 1.0000000000
157 scale_tors = 1.0000000000
158 scale_outs = 1.0000000000
159 symmetry_tolerance = 1.000000e-05
160 simple_tolerance = 1.000000e-03
161 coordinate_tolerance = 1.000000e-07
162 have_fixed_values = 0
163 max_update_steps = 100
164 max_update_disp = 0.500000
165 have_fixed_values = 0
166
167 Molecular formula: C8H8
168 molecule<Molecule>: (
169 symmetry = c2v
170 unit = "angstrom"
171 { n atoms geometry }={
172 1 H [ 1.4040000000 1.4040000000 1.4040000000]
173 2 H [ -1.4040000000 -1.4040000000 1.4040000000]
174 3 H [ 1.4040000000 -1.4040000000 -1.4040000000]
175 4 H [ -1.4040000000 1.4040000000 -1.4040000000]
176 5 H [ -1.4040000000 -1.4040000000 -1.4040000000]
177 6 H [ 1.4040000000 1.4040000000 -1.4040000000]
178 7 H [ -1.4040000000 1.4040000000 1.4040000000]
179 8 H [ 1.4040000000 -1.4040000000 1.4040000000]
180 9 C [ 0.7760000000 0.7760000000 0.7760000000]
181 10 C [ -0.7760000000 -0.7760000000 0.7760000000]
182 11 C [ 0.7760000000 -0.7760000000 -0.7760000000]
183 12 C [ -0.7760000000 0.7760000000 -0.7760000000]
184 13 C [ -0.7760000000 -0.7760000000 -0.7760000000]
185 14 C [ 0.7760000000 0.7760000000 -0.7760000000]
186 15 C [ -0.7760000000 0.7760000000 0.7760000000]
187 16 C [ 0.7760000000 -0.7760000000 0.7760000000]
188 }
189 )
190 Atomic Masses:
191 1.00783 1.00783 1.00783 1.00783 1.00783
192 1.00783 1.00783 1.00783 12.00000 12.00000
193 12.00000 12.00000 12.00000 12.00000 12.00000
194 12.00000
195
196 Bonds:
197 STRE s1 1.08773 1 9 H-C
198 STRE s2 1.08773 2 10 H-C
199 STRE s3 1.08773 3 11 H-C
200 STRE s4 1.08773 4 12 H-C
201 STRE s5 1.08773 5 13 H-C
202 STRE s6 1.55200 10 13 C-C
203 STRE s7 1.55200 11 13 C-C
204 STRE s8 1.55200 12 13 C-C
205 STRE s9 1.08773 6 14 H-C
206 STRE s10 1.55200 9 14 C-C
207 STRE s11 1.55200 11 14 C-C
208 STRE s12 1.55200 12 14 C-C
209 STRE s13 1.08773 7 15 H-C
210 STRE s14 1.55200 9 15 C-C
211 STRE s15 1.55200 10 15 C-C
212 STRE s16 1.55200 12 15 C-C
213 STRE s17 1.08773 8 16 H-C
214 STRE s18 1.55200 9 16 C-C
215 STRE s19 1.55200 10 16 C-C
216 STRE s20 1.55200 11 16 C-C
217 Bends:
218 BEND b1 125.26439 6 14 9 H-C-C
219 BEND b2 125.26439 7 15 9 H-C-C
220 BEND b3 125.26439 8 16 9 H-C-C
221 BEND b4 125.26439 5 13 10 H-C-C
222 BEND b5 125.26439 7 15 10 H-C-C
223 BEND b6 90.00000 9 15 10 C-C-C
224 BEND b7 125.26439 8 16 10 H-C-C
225 BEND b8 90.00000 9 16 10 C-C-C
226 BEND b9 125.26439 5 13 11 H-C-C
227 BEND b10 90.00000 10 13 11 C-C-C
228 BEND b11 125.26439 6 14 11 H-C-C
229 BEND b12 90.00000 9 14 11 C-C-C
230 BEND b13 125.26439 8 16 11 H-C-C
231 BEND b14 90.00000 9 16 11 C-C-C
232 BEND b15 90.00000 10 16 11 C-C-C
233 BEND b16 125.26439 5 13 12 H-C-C
234 BEND b17 90.00000 10 13 12 C-C-C
235 BEND b18 90.00000 11 13 12 C-C-C
236 BEND b19 125.26439 6 14 12 H-C-C
237 BEND b20 90.00000 9 14 12 C-C-C
238 BEND b21 90.00000 11 14 12 C-C-C
239 BEND b22 125.26439 7 15 12 H-C-C
240 BEND b23 90.00000 9 15 12 C-C-C
241 BEND b24 90.00000 10 15 12 C-C-C
242 BEND b25 125.26439 2 10 13 H-C-C
243 BEND b26 125.26439 3 11 13 H-C-C
244 BEND b27 125.26439 4 12 13 H-C-C
245 BEND b28 125.26439 1 9 14 H-C-C
246 BEND b29 125.26439 3 11 14 H-C-C
247 BEND b30 90.00000 13 11 14 C-C-C
248 BEND b31 125.26439 4 12 14 H-C-C
249 BEND b32 90.00000 13 12 14 C-C-C
250 BEND b33 125.26439 1 9 15 H-C-C
251 BEND b34 90.00000 14 9 15 C-C-C
252 BEND b35 125.26439 2 10 15 H-C-C
253 BEND b36 90.00000 13 10 15 C-C-C
254 BEND b37 125.26439 4 12 15 H-C-C
255 BEND b38 90.00000 13 12 15 C-C-C
256 BEND b39 90.00000 14 12 15 C-C-C
257 BEND b40 125.26439 1 9 16 H-C-C
258 BEND b41 90.00000 14 9 16 C-C-C
259 BEND b42 90.00000 15 9 16 C-C-C
260 BEND b43 125.26439 2 10 16 H-C-C
261 BEND b44 90.00000 13 10 16 C-C-C
262 BEND b45 90.00000 15 10 16 C-C-C
263 BEND b46 125.26439 3 11 16 H-C-C
264 BEND b47 90.00000 13 11 16 C-C-C
265 BEND b48 90.00000 14 11 16 C-C-C
266 Torsions:
267 TORS t1 90.00000 15 10 13 11 C-C-C-C
268 TORS t2 -0.00000 16 10 13 11 C-C-C-C
269 TORS t3 -0.00000 15 10 13 12 C-C-C-C
270 TORS t4 -90.00000 16 10 13 12 C-C-C-C
271 TORS t5 -90.00000 14 11 13 10 C-C-C-C
272 TORS t6 -0.00000 16 11 13 10 C-C-C-C
273 TORS t7 -0.00000 14 11 13 12 C-C-C-C
274 TORS t8 90.00000 16 11 13 12 C-C-C-C
275 TORS t9 90.00000 14 12 13 10 C-C-C-C
276 TORS t10 -0.00000 15 12 13 10 C-C-C-C
277 TORS t11 -0.00000 14 12 13 11 C-C-C-C
278 TORS t12 -90.00000 15 12 13 11 C-C-C-C
279 TORS t13 -90.00000 15 9 14 11 C-C-C-C
280 TORS t14 -0.00000 16 9 14 11 C-C-C-C
281 TORS t15 -0.00000 15 9 14 12 C-C-C-C
282 TORS t16 90.00000 16 9 14 12 C-C-C-C
283 TORS t17 90.00000 13 11 14 9 C-C-C-C
284 TORS t18 -0.00000 16 11 14 9 C-C-C-C
285 TORS t19 -0.00000 13 11 14 12 C-C-C-C
286 TORS t20 -90.00000 16 11 14 12 C-C-C-C
287 TORS t21 -90.00000 13 12 14 9 C-C-C-C
288 TORS t22 -0.00000 15 12 14 9 C-C-C-C
289 TORS t23 -0.00000 13 12 14 11 C-C-C-C
290 TORS t24 90.00000 15 12 14 11 C-C-C-C
291 TORS t25 90.00000 14 9 15 10 C-C-C-C
292 TORS t26 -0.00000 16 9 15 10 C-C-C-C
293 TORS t27 -0.00000 14 9 15 12 C-C-C-C
294 TORS t28 -90.00000 16 9 15 12 C-C-C-C
295 TORS t29 -90.00000 13 10 15 9 C-C-C-C
296 TORS t30 -0.00000 16 10 15 9 C-C-C-C
297 TORS t31 -0.00000 13 10 15 12 C-C-C-C
298 TORS t32 90.00000 16 10 15 12 C-C-C-C
299 TORS t33 90.00000 13 12 15 9 C-C-C-C
300 TORS t34 -0.00000 14 12 15 9 C-C-C-C
301 TORS t35 -0.00000 13 12 15 10 C-C-C-C
302 TORS t36 -90.00000 14 12 15 10 C-C-C-C
303 TORS t37 -90.00000 14 9 16 10 C-C-C-C
304 TORS t38 -0.00000 15 9 16 10 C-C-C-C
305 TORS t39 -0.00000 14 9 16 11 C-C-C-C
306 TORS t40 90.00000 15 9 16 11 C-C-C-C
307 TORS t41 90.00000 13 10 16 9 C-C-C-C
308 TORS t42 -0.00000 15 10 16 9 C-C-C-C
309 TORS t43 -0.00000 13 10 16 11 C-C-C-C
310 TORS t44 -90.00000 15 10 16 11 C-C-C-C
311 TORS t45 -90.00000 13 11 16 9 C-C-C-C
312 TORS t46 -0.00000 14 11 16 9 C-C-C-C
313 TORS t47 -0.00000 13 11 16 10 C-C-C-C
314 TORS t48 90.00000 14 11 16 10 C-C-C-C
315
316 SymmMolecularCoor Parameters:
317 change_coordinates = no
318 transform_hessian = yes
319 max_kappa2 = 10.000000
320
321 GaussianBasisSet:
322 nbasis = 48
323 nshell = 24
324 nprim = 72
325 name = "STO-3G"
326 Natural Population Analysis:
327 n atom charge ne(S) ne(P)
328 1 H 0.024844 0.975156
329 2 H 0.024844 0.975156
330 3 H 0.024844 0.975156
331 4 H 0.024844 0.975156
332 5 H 0.024844 0.975156
333 6 H 0.024844 0.975156
334 7 H 0.024844 0.975156
335 8 H 0.024844 0.975156
336 9 C -0.024844 3.121042 2.903802
337 10 C -0.024844 3.121042 2.903802
338 11 C -0.024844 3.121042 2.903802
339 12 C -0.024844 3.121042 2.903802
340 13 C -0.024844 3.121042 2.903802
341 14 C -0.024844 3.121042 2.903802
342 15 C -0.024844 3.121042 2.903802
343 16 C -0.024844 3.121042 2.903802
344
345 SCF Parameters:
346 maxiter = 40
347 density_reset_frequency = 10
348 level_shift = 0.000000
349
350 CLSCF Parameters:
351 charge = 0.0000000000
352 ndocc = 28
353 docc = [ 9 5 7 7 ]
354
355 The following keywords in "symm1_cubscfsto3gc2v.in" were ignored:
356 mpqc:mole:guess_wavefunction:multiplicity
357 mpqc:mole:multiplicity
358
359 CPU Wall
360mpqc: 6.48 9.42
361 NAO: 0.07 0.07
362 calc: 4.77 7.70
363 compute gradient: 3.36 6.26
364 nuc rep: 0.00 0.00
365 one electron gradient: 0.68 0.68
366 overlap gradient: 0.08 0.08
367 two electron gradient: 2.60 5.49
368 contribution: 1.81 4.71
369 start thread: 1.80 1.80
370 stop thread: 0.00 2.90
371 setup: 0.79 0.78
372 vector: 1.41 1.43
373 density: 0.00 0.01
374 evals: 0.00 0.01
375 extrap: 0.01 0.02
376 fock: 1.22 1.23
377 accum: 0.00 0.00
378 ao_gmat: 1.06 1.11
379 start thread: 1.06 1.07
380 stop thread: 0.00 0.04
381 init pmax: 0.00 0.00
382 local data: 0.01 0.01
383 setup: 0.06 0.04
384 sum: 0.00 0.00
385 symm: 0.09 0.06
386 input: 1.61 1.63
387 vector: 1.21 1.22
388 density: 0.00 0.00
389 evals: 0.01 0.01
390 extrap: 0.00 0.01
391 fock: 1.06 1.07
392 accum: 0.00 0.00
393 ao_gmat: 0.98 0.99
394 start thread: 0.97 0.96
395 stop thread: 0.00 0.03
396 init pmax: 0.01 0.00
397 local data: 0.00 0.00
398 setup: 0.01 0.03
399 sum: 0.00 0.00
400 symm: 0.05 0.04
401
402 End Time: Sat Apr 6 14:23:04 2002
403
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