source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2omp2v1006311ppgssc2vt1can.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: 9.7 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 14:15:21 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/6-311PPgSS.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): 4 0 2 1
30 Maximum orthogonalization residual = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using canonical orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 10 2 6 5
71 WARNING: 13 basis functions discarded.
72 Maximum orthogonalization residual = 6.20016
73 Minimum orthogonalization residual = 0.375606
74 The number of electrons in the projected density = 9.90103
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2omp2v1006311ppgssc2vt1can
84 restart_file = orthog_h2omp2v1006311ppgssc2vt1can.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = no
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94 Just entered OPT2 program (opt2_v1)
95 nproc = 1
96 Memory available per node: 32000000 Bytes
97 Total memory used per node: 161900 Bytes
98 Memory required for one pass: 161900 Bytes
99 Minimum memory required: 52460 Bytes
100 Batch size: 5
101 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
102 1 0 36 16 5 5 0 18 0 0
103
104 SCF::compute: energy accuracy = 1.0000000e-08
105
106 integral intermediate storage = 277872 bytes
107 integral cache = 31711472 bytes
108 nuclear repulsion energy = 9.2104861547
109
110 150627 integrals
111 iter 1 energy = -75.5025948311 delta = 7.08586e-02
112 150927 integrals
113 iter 2 energy = -75.7092599097 delta = 1.68839e-02
114 150911 integrals
115 iter 3 energy = -75.7233661931 delta = 4.23066e-03
116 150928 integrals
117 iter 4 energy = -75.7246454531 delta = 1.10644e-03
118 150917 integrals
119 iter 5 energy = -75.7247784511 delta = 4.94885e-04
120 150928 integrals
121 iter 6 energy = -75.7247823789 delta = 4.83441e-05
122 150896 integrals
123 iter 7 energy = -75.7247826645 delta = 2.05415e-05
124 150852 integrals
125 iter 8 energy = -75.7247826936 delta = 7.62510e-06
126 150928 integrals
127 iter 9 energy = -75.7247827034 delta = 9.14919e-07
128 150911 integrals
129 iter 10 energy = -75.7247827034 delta = 1.05050e-07
130 150928 integrals
131 iter 11 energy = -75.7247827034 delta = 3.91175e-08
132
133 HOMO is 1 B2 = -0.559438
134 LUMO is 4 A1 = 0.131263
135
136 total scf energy = -75.7247827034
137 Number of shell quartets for which AO integrals would
138 have been computed without bounds checking: 18496
139 Number of shell quartets for which AO integrals
140 were computed: 18496
141 ROHF energy [au]: -75.724782703372
142 OPT1 energy [au]: -75.909156428151
143 OPT2 second order correction [au]: -0.184373724779
144 OPT2 energy [au]: -75.909156428151
145 ZAPT2 correlation energy [au]: -0.184373724779
146 ZAPT2 energy [au]: -75.909156428151
147
148 Value of the MolecularEnergy: -75.9091564282
149
150 MBPT2:
151 Function Parameters:
152 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
153 gradient_accuracy = 0.000000e+00 (1.000000e-06)
154 hessian_accuracy = 0.000000e+00 (1.000000e-04)
155
156 Molecular Coordinates:
157 IntMolecularCoor Parameters:
158 update_bmat = no
159 scale_bonds = 1
160 scale_bends = 1
161 scale_tors = 1
162 scale_outs = 1
163 symmetry_tolerance = 1.000000e-05
164 simple_tolerance = 1.000000e-03
165 coordinate_tolerance = 1.000000e-07
166 have_fixed_values = 0
167 max_update_steps = 100
168 max_update_disp = 0.500000
169 have_fixed_values = 0
170
171 Molecular formula: H2O
172 molecule<Molecule>: (
173 symmetry = c2v
174 unit = "angstrom"
175 { n atoms geometry }={
176 1 O [ 0.0000000000 0.0000000000 0.3700000000]
177 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
178 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
179 }
180 )
181 Atomic Masses:
182 15.99491 1.00783 1.00783
183
184 Bonds:
185 STRE s1 0.95441 1 2 O-H
186 STRE s2 0.95441 1 3 O-H
187 Bends:
188 BEND b1 109.62251 2 1 3 H-O-H
189
190 SymmMolecularCoor Parameters:
191 change_coordinates = no
192 transform_hessian = yes
193 max_kappa2 = 10.000000
194
195 GaussianBasisSet:
196 nbasis = 36
197 nshell = 16
198 nprim = 27
199 name = "6-311++G**"
200 Reference Wavefunction:
201 Function Parameters:
202 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
203 gradient_accuracy = 0.000000e+00 (1.000000e-06)
204 hessian_accuracy = 0.000000e+00 (1.000000e-04)
205
206 Molecule:
207 Molecular formula: H2O
208 molecule<Molecule>: (
209 symmetry = c2v
210 unit = "angstrom"
211 { n atoms geometry }={
212 1 O [ 0.0000000000 0.0000000000 0.3700000000]
213 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
214 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
215 }
216 )
217 Atomic Masses:
218 15.99491 1.00783 1.00783
219
220 GaussianBasisSet:
221 nbasis = 36
222 nshell = 16
223 nprim = 27
224 name = "6-311++G**"
225 SCF Parameters:
226 maxiter = 40
227 density_reset_frequency = 10
228 level_shift = 0.000000
229
230 CLSCF Parameters:
231 charge = 0
232 ndocc = 5
233 docc = [ 3 0 1 1 ]
234
235
236 The following keywords in "orthog_h2omp2v1006311ppgssc2vt1can.in" were ignored:
237 mpqc:mole:reference:guess_wavefunction:multiplicity
238 mpqc:mole:reference:multiplicity
239
240 CPU Wall
241mpqc: 1.02 1.00
242 calc: 0.82 0.79
243 4. quart. tr.: 0.00 0.00
244 bcast0 socc_sum: 0.00 0.00
245 RS loop: 0.36 0.33
246 2. quart. tr.: 0.03 0.02
247 3. quart. tr.: 0.01 0.01
248 PQ loop: 0.28 0.29
249 bzerofast trans_int1: 0.02 0.01
250 bzerofast trans_int2: 0.02 0.01
251 sum int: 0.00 0.00
252 collect: 0.00 0.00
253 compute ecorr: 0.00 0.00
254 vector: 0.42 0.44
255 density: 0.00 0.00
256 evals: 0.00 0.01
257 extrap: 0.01 0.02
258 fock: 0.38 0.38
259 accum: 0.00 0.00
260 ao_gmat: 0.23 0.25
261 start thread: 0.23 0.23
262 stop thread: 0.00 0.01
263 init pmax: 0.00 0.00
264 local data: 0.02 0.00
265 setup: 0.05 0.05
266 sum: 0.00 0.00
267 symm: 0.08 0.06
268 input: 0.20 0.20
269 vector: 0.05 0.04
270 density: 0.00 0.00
271 evals: 0.01 0.00
272 extrap: 0.00 0.01
273 fock: 0.03 0.02
274 accum: 0.00 0.00
275 ao_gmat: 0.01 0.01
276 start thread: 0.01 0.00
277 stop thread: 0.00 0.00
278 init pmax: 0.00 0.00
279 local data: 0.00 0.00
280 setup: 0.02 0.01
281 sum: 0.00 0.00
282 symm: 0.00 0.01
283
284 End Time: Sat Apr 6 14:15:22 2002
285
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