source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_mp200sto3gc1.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: 9.2 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 13:34:12 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/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 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33 Using symmetric orthogonalization.
34 n(SO): 7
35 Maximum orthogonalization residual = 1.9104
36 Minimum orthogonalization residual = 0.344888
37
38 Molecular formula H2O
39
40 MPQC options:
41 matrixkit = <ReplSCMatrixKit>
42 filename = h2o_mp200sto3gc1
43 restart_file = h2o_mp200sto3gc1.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: 840 Bytes
58 Total memory used per node: 24200 Bytes
59 Memory required for one pass: 24200 Bytes
60 Minimum memory required: 8968 Bytes
61 Batch size: 5
62 npass rest nbasis nshell nfuncmax
63 1 0 7 4 4
64 nocc nvir nfzc nfzv
65 5 2 0 0
66
67 SCF::compute: energy accuracy = 1.0000000e-08
68
69 integral intermediate storage = 31876 bytes
70 integral cache = 31967676 bytes
71 Using symmetric orthogonalization.
72 n(SO): 7
73 Maximum orthogonalization residual = 1.9104
74 Minimum orthogonalization residual = 0.344888
75 Using guess wavefunction as starting vector
76
77 SCF::compute: energy accuracy = 1.0000000e-06
78
79 integral intermediate storage = 31876 bytes
80 integral cache = 31967676 bytes
81 Starting from core Hamiltonian guess
82
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 nuclear repulsion energy = 9.1571164588
106
107 733 integrals
108 iter 1 energy = -74.9607024827 delta = 7.72168e-01
109 733 integrals
110 iter 2 energy = -74.9607024827 delta = 6.14966e-10
111
112 HOMO is 5 A = -0.386942
113 LUMO is 6 A = 0.592900
114
115 total scf energy = -74.9607024827
116
117 Memory used for integral intermediates: 31876 Bytes
118 Memory used for integral storage: 15972802 Bytes
119 Size of global distributed array: 9800 Bytes
120 Beginning pass 1
121 Begin loop over shells (erep, 1.+2. q.t.)
122 working on shell pair ( 0 0), 20.0% complete
123 working on shell pair ( 1 1), 40.0% complete
124 working on shell pair ( 2 1), 60.0% complete
125 working on shell pair ( 3 0), 80.0% complete
126 working on shell pair ( 3 2), 100.0% complete
127 End of loop over shells
128 Begin third q.t.
129 End of third q.t.
130 Begin fourth q.t.
131 End of fourth q.t.
132
133 Largest first order coefficients (unique):
134 1 -0.05481866 3 A 3 A -> 7 A 7 A (+-+-)
135 2 -0.03186323 4 A 4 A -> 6 A 6 A (+-+-)
136 3 -0.03140095 4 A 3 A -> 6 A 7 A (+-+-)
137 4 -0.03056878 3 A 3 A -> 6 A 6 A (+-+-)
138 5 -0.02802046 4 A 4 A -> 7 A 7 A (+-+-)
139 6 -0.02720709 2 A 2 A -> 6 A 6 A (+-+-)
140 7 -0.02397865 3 A 2 A -> 7 A 6 A (+-+-)
141 8 -0.02153057 4 A 2 A -> 6 A 6 A (+-+-)
142 9 -0.01973867 5 A 5 A -> 6 A 6 A (+-+-)
143 10 -0.01868584 4 A 3 A -> 7 A 6 A (+-+-)
144
145 RHF energy [au]: -74.960702482710
146 MP2 correlation energy [au]: -0.035043444833
147 MP2 energy [au]: -74.995745927543
148
149 Value of the MolecularEnergy: -74.9957459275
150
151 MBPT2:
152 Function Parameters:
153 value_accuracy = 9.286122e-09 (1.000000e-06) (computed)
154 gradient_accuracy = 0.000000e+00 (1.000000e-06)
155 hessian_accuracy = 0.000000e+00 (1.000000e-04)
156
157 Molecular Coordinates:
158 IntMolecularCoor Parameters:
159 update_bmat = no
160 scale_bonds = 1
161 scale_bends = 1
162 scale_tors = 1
163 scale_outs = 1
164 symmetry_tolerance = 1.000000e-05
165 simple_tolerance = 1.000000e-03
166 coordinate_tolerance = 1.000000e-07
167 have_fixed_values = 0
168 max_update_steps = 100
169 max_update_disp = 0.500000
170 have_fixed_values = 0
171
172 Molecular formula: H2O
173 molecule<Molecule>: (
174 symmetry = c1
175 unit = "angstrom"
176 { n atoms geometry }={
177 1 O [ 0.0000000000 0.0000000000 0.3693729440]
178 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
179 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
180 }
181 )
182 Atomic Masses:
183 15.99491 1.00783 1.00783
184
185 Bonds:
186 STRE s1 0.96000 1 2 O-H
187 STRE s2 0.96000 1 3 O-H
188 Bends:
189 BEND b1 109.50000 2 1 3 H-O-H
190
191 SymmMolecularCoor Parameters:
192 change_coordinates = no
193 transform_hessian = yes
194 max_kappa2 = 10.000000
195
196 GaussianBasisSet:
197 nbasis = 7
198 nshell = 4
199 nprim = 12
200 name = "STO-3G"
201 Reference Wavefunction:
202 Function Parameters:
203 value_accuracy = 9.286122e-11 (1.000000e-08) (computed)
204 gradient_accuracy = 0.000000e+00 (1.000000e-06)
205 hessian_accuracy = 0.000000e+00 (1.000000e-04)
206
207 Molecule:
208 Molecular formula: H2O
209 molecule<Molecule>: (
210 symmetry = c1
211 unit = "angstrom"
212 { n atoms geometry }={
213 1 O [ 0.0000000000 0.0000000000 0.3693729440]
214 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
215 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
216 }
217 )
218 Atomic Masses:
219 15.99491 1.00783 1.00783
220
221 GaussianBasisSet:
222 nbasis = 7
223 nshell = 4
224 nprim = 12
225 name = "STO-3G"
226 SCF Parameters:
227 maxiter = 40
228 density_reset_frequency = 10
229 level_shift = 0.000000
230
231 CLSCF Parameters:
232 charge = 0
233 ndocc = 5
234 docc = [ 5 ]
235
236
237 The following keywords in "h2o_mp200sto3gc1.in" were ignored:
238 mpqc:mole:reference:guess_wavefunction:multiplicity
239 mpqc:mole:reference:multiplicity
240
241 CPU Wall
242mpqc: 0.19 0.19
243 calc: 0.06 0.05
244 mp2-mem: 0.06 0.05
245 mp2 passes: 0.00 0.01
246 3. q.t.: 0.00 0.00
247 4. q.t.: 0.00 0.00
248 compute ecorr: 0.00 0.00
249 divide (ia|jb)'s: 0.00 0.00
250 erep+1.qt+2.qt: 0.00 0.01
251 vector: 0.04 0.04
252 density: 0.00 0.00
253 evals: 0.00 0.00
254 extrap: 0.00 0.00
255 fock: 0.01 0.00
256 accum: 0.00 0.00
257 ao_gmat: 0.01 0.00
258 start thread: 0.01 0.00
259 stop thread: 0.00 0.00
260 init pmax: 0.00 0.00
261 local data: 0.00 0.00
262 setup: 0.00 0.00
263 sum: 0.00 0.00
264 symm: 0.00 0.00
265 vector: 0.02 0.02
266 density: 0.00 0.00
267 evals: 0.00 0.00
268 extrap: 0.00 0.00
269 fock: 0.00 0.01
270 accum: 0.00 0.00
271 ao_gmat: 0.00 0.01
272 start thread: 0.00 0.00
273 stop thread: 0.00 0.00
274 init pmax: 0.00 0.00
275 local data: 0.00 0.00
276 setup: 0.00 0.00
277 sum: 0.00 0.00
278 symm: 0.00 0.00
279 input: 0.13 0.13
280
281 End Time: Sat Apr 6 13:34:12 2002
282
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