source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp2006311gssc1.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 10.7 KB
RevLine 
[398fcd]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 13:33:49 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/6-311gSS.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 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 30
33 Using symmetric orthogonalization.
34 n(SO): 30
35 Maximum orthogonalization residual = 4.46641
36 Minimum orthogonalization residual = 0.0188915
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2o_mp2006311gssc1
43 restart_file = h2o_mp2006311gssc1.ckpt
44 restart = no
45 checkpoint = no
46 savestate = no
47 do_energy = yes
48 do_gradient = no
49 optimize = no
50 write_pdb = no
51 print_mole = yes
52 print_timings = yes
53
54 Entered memgrp based MP2 routine
55 nproc = 1
56 Memory available per node: 32000000 Bytes
57 Static memory used per node: 9600 Bytes
58 Total memory used per node: 262000 Bytes
59 Memory required for one pass: 262000 Bytes
60 Minimum memory required: 69040 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 30 13 5
64 nocc nvir nfzc nfzv
65 5 25 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 260598 bytes
70 integral cache = 31731962 bytes
71 Projecting guess wavefunction into the present basis set
72
73 SCF::compute: energy accuracy = 1.0000000e-06
74
75 integral intermediate storage = 31876 bytes
76 integral cache = 31967676 bytes
77 Starting from core Hamiltonian guess
78
79 Using symmetric orthogonalization.
80 n(SO): 7
81 Maximum orthogonalization residual = 1.9104
82 Minimum orthogonalization residual = 0.344888
83 nuclear repulsion energy = 9.1571164588
84
85 733 integrals
86 iter 1 energy = -74.6468200575 delta = 7.47196e-01
87 733 integrals
88 iter 2 energy = -74.9403205745 delta = 2.23216e-01
89 733 integrals
90 iter 3 energy = -74.9595428818 delta = 6.69340e-02
91 733 integrals
92 iter 4 energy = -74.9606520926 delta = 2.02576e-02
93 733 integrals
94 iter 5 energy = -74.9607020706 delta = 4.09811e-03
95 733 integrals
96 iter 6 energy = -74.9607024821 delta = 3.66040e-04
97 733 integrals
98 iter 7 energy = -74.9607024827 delta = 1.47732e-05
99
100 HOMO is 5 A = -0.386942
101 LUMO is 6 A = 0.592900
102
103 total scf energy = -74.9607024827
104
105 Projecting the guess density.
106
107 The number of electrons in the guess density = 10
108 The number of electrons in the projected density = 9.99139
109
110 nuclear repulsion energy = 9.1571164588
111
112 127194 integrals
113 iter 1 energy = -75.7283928106 delta = 9.87360e-02
114 127292 integrals
115 iter 2 energy = -76.0314750633 delta = 3.60005e-02
116 127291 integrals
117 iter 3 energy = -76.0437203673 delta = 6.49018e-03
118 127292 integrals
119 iter 4 energy = -76.0452918417 delta = 2.49056e-03
120 127291 integrals
121 iter 5 energy = -76.0456219144 delta = 9.38963e-04
122 127291 integrals
123 iter 6 energy = -76.0456765911 delta = 5.91379e-04
124 127292 integrals
125 iter 7 energy = -76.0456769437 delta = 3.76481e-05
126 127292 integrals
127 iter 8 energy = -76.0456769851 delta = 1.26111e-05
128 127291 integrals
129 iter 9 energy = -76.0456769889 delta = 3.98043e-06
130 127292 integrals
131 iter 10 energy = -76.0456769891 delta = 9.59448e-07
132 127291 integrals
133 iter 11 energy = -76.0456769891 delta = 1.56483e-07
134 127292 integrals
135 iter 12 energy = -76.0456769891 delta = 3.11107e-08
136
137 HOMO is 5 A = -0.497601
138 LUMO is 6 A = 0.150997
139
140 total scf energy = -76.0456769891
141
142 Memory used for integral intermediates: 260598 Bytes
143 Memory used for integral storage: 15748301 Bytes
144 Size of global distributed array: 180000 Bytes
145 Beginning pass 1
146 Begin loop over shells (erep, 1.+2. q.t.)
147 working on shell pair ( 0 0), 2.2% complete
148 working on shell pair ( 3 2), 11.1% complete
149 working on shell pair ( 5 1), 20.0% complete
150 working on shell pair ( 6 3), 28.9% complete
151 working on shell pair ( 7 4), 37.8% complete
152 working on shell pair ( 8 4), 46.7% complete
153 working on shell pair ( 9 3), 55.6% complete
154 working on shell pair ( 10 1), 64.4% complete
155 working on shell pair ( 10 9), 73.3% complete
156 working on shell pair ( 11 6), 82.2% complete
157 working on shell pair ( 12 2), 91.1% complete
158 working on shell pair ( 12 10), 100.0% 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
165 Largest first order coefficients (unique):
166 1 -0.04510001 5 A 5 A -> 11 A 11 A (+-+-)
167 2 -0.03742631 4 A 4 A -> 10 A 10 A (+-+-)
168 3 -0.03122608 5 A 4 A -> 11 A 10 A (+-+-)
169 4 -0.02685570 3 A 3 A -> 8 A 8 A (+-+-)
170 5 -0.02629418 5 A 4 A -> 11 A 10 A (++++)
171 6 0.02441203 5 A 3 A -> 11 A 12 A (+-+-)
172 7 -0.02404366 3 A 3 A -> 12 A 12 A (+-+-)
173 8 -0.02272080 3 A 3 A -> 9 A 9 A (+-+-)
174 9 -0.02189394 4 A 4 A -> 8 A 8 A (+-+-)
175 10 0.02150831 4 A 3 A -> 10 A 12 A (+-+-)
176
177 RHF energy [au]: -76.045676989113
178 MP2 correlation energy [au]: -0.235997495436
179 MP2 energy [au]: -76.281674484549
180
181 Value of the MolecularEnergy: -76.2816744845
182
183 MBPT2:
184 Function Parameters:
185 value_accuracy = 9.361855e-07 (1.000000e-06) (computed)
186 gradient_accuracy = 0.000000e+00 (1.000000e-06)
187 hessian_accuracy = 0.000000e+00 (1.000000e-04)
188
189 Molecular Coordinates:
190 IntMolecularCoor Parameters:
191 update_bmat = no
192 scale_bonds = 1
193 scale_bends = 1
194 scale_tors = 1
195 scale_outs = 1
196 symmetry_tolerance = 1.000000e-05
197 simple_tolerance = 1.000000e-03
198 coordinate_tolerance = 1.000000e-07
199 have_fixed_values = 0
200 max_update_steps = 100
201 max_update_disp = 0.500000
202 have_fixed_values = 0
203
204 Molecular formula: H2O
205 molecule<Molecule>: (
206 symmetry = c1
207 unit = "angstrom"
208 { n atoms geometry }={
209 1 O [ 0.0000000000 0.0000000000 0.3693729440]
210 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
211 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
212 }
213 )
214 Atomic Masses:
215 15.99491 1.00783 1.00783
216
217 Bonds:
218 STRE s1 0.96000 1 2 O-H
219 STRE s2 0.96000 1 3 O-H
220 Bends:
221 BEND b1 109.50000 2 1 3 H-O-H
222
223 SymmMolecularCoor Parameters:
224 change_coordinates = no
225 transform_hessian = yes
226 max_kappa2 = 10.000000
227
228 GaussianBasisSet:
229 nbasis = 30
230 nshell = 13
231 nprim = 24
232 name = "6-311G**"
233 Reference Wavefunction:
234 Function Parameters:
235 value_accuracy = 9.361855e-09 (1.000000e-08) (computed)
236 gradient_accuracy = 0.000000e+00 (1.000000e-06)
237 hessian_accuracy = 0.000000e+00 (1.000000e-04)
238
239 Molecule:
240 Molecular formula: H2O
241 molecule<Molecule>: (
242 symmetry = c1
243 unit = "angstrom"
244 { n atoms geometry }={
245 1 O [ 0.0000000000 0.0000000000 0.3693729440]
246 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
247 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
248 }
249 )
250 Atomic Masses:
251 15.99491 1.00783 1.00783
252
253 GaussianBasisSet:
254 nbasis = 30
255 nshell = 13
256 nprim = 24
257 name = "6-311G**"
258 SCF Parameters:
259 maxiter = 40
260 density_reset_frequency = 10
261 level_shift = 0.000000
262
263 CLSCF Parameters:
264 charge = 0
265 ndocc = 5
266 docc = [ 5 ]
267
268
269 The following keywords in "h2o_mp2006311gssc1.in" were ignored:
270 mpqc:mole:reference:guess_wavefunction:multiplicity
271 mpqc:mole:reference:multiplicity
272
273 CPU Wall
274mpqc: 0.67 0.71
275 calc: 0.53 0.57
276 mp2-mem: 0.53 0.57
277 mp2 passes: 0.20 0.20
278 3. q.t.: 0.01 0.01
279 4. q.t.: 0.00 0.00
280 compute ecorr: 0.01 0.00
281 divide (ia|jb)'s: 0.00 0.00
282 erep+1.qt+2.qt: 0.18 0.18
283 vector: 0.31 0.35
284 density: 0.00 0.00
285 evals: 0.03 0.02
286 extrap: 0.03 0.02
287 fock: 0.20 0.24
288 accum: 0.00 0.00
289 ao_gmat: 0.20 0.23
290 start thread: 0.20 0.20
291 stop thread: 0.00 0.02
292 init pmax: 0.00 0.00
293 local data: 0.00 0.00
294 setup: 0.00 0.00
295 sum: 0.00 0.00
296 symm: 0.00 0.00
297 vector: 0.03 0.02
298 density: 0.00 0.00
299 evals: 0.00 0.00
300 extrap: 0.00 0.00
301 fock: 0.02 0.01
302 accum: 0.00 0.00
303 ao_gmat: 0.01 0.01
304 start thread: 0.01 0.00
305 stop thread: 0.00 0.00
306 init pmax: 0.00 0.00
307 local data: 0.00 0.00
308 setup: 0.00 0.00
309 sum: 0.00 0.00
310 symm: 0.00 0.00
311 input: 0.14 0.14
312
313 End Time: Sat Apr 6 13:33:50 2002
314
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