source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ozapt2v1006311ppgssc2vt1sym.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: 10.0 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 14:15:58 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 WARNING: 13 basis functions ignored in symmetric orthogonalization.
69 Using symmetric orthogonalization.
70 n(SO): 17 2 11 6
71 Maximum orthogonalization residual = 6.20016
72 Minimum orthogonalization residual = 0.375606
73 The number of electrons in the projected density = 9.90103
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 36
77
78 Molecular formula H2O
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = orthog_h2ozapt2v1006311ppgssc2vt1sym
83 restart_file = orthog_h2ozapt2v1006311ppgssc2vt1sym.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = no
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93 Just entered OPT2 program (opt2_v1)
94 nproc = 1
95 Memory available per node: 32000000 Bytes
96 Total memory used per node: 232100 Bytes
97 Memory required for one pass: 232100 Bytes
98 Minimum memory required: 85220 Bytes
99 Batch size: 5
100 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
101 1 0 36 16 5 5 0 31 0 0
102
103 SCF::compute: energy accuracy = 1.0000000e-08
104
105 integral intermediate storage = 277872 bytes
106 integral cache = 31711472 bytes
107 nuclear repulsion energy = 9.2104861547
108
109 150627 integrals
110 iter 1 energy = -75.5025948311 delta = 7.08586e-02
111 150927 integrals
112 iter 2 energy = -75.7092599097 delta = 1.68839e-02
113 150911 integrals
114 iter 3 energy = -75.7233661931 delta = 4.23066e-03
115 150928 integrals
116 iter 4 energy = -75.7246454531 delta = 1.10644e-03
117 150917 integrals
118 iter 5 energy = -75.7247784511 delta = 4.94885e-04
119 150928 integrals
120 iter 6 energy = -75.7247823789 delta = 4.83441e-05
121 150896 integrals
122 iter 7 energy = -75.7247826645 delta = 2.05415e-05
123 150852 integrals
124 iter 8 energy = -75.7247826936 delta = 7.62510e-06
125 150928 integrals
126 iter 9 energy = -75.7247827034 delta = 9.14919e-07
127 150911 integrals
128 iter 10 energy = -75.7247827034 delta = 1.05050e-07
129 150928 integrals
130 iter 11 energy = -75.7247827034 delta = 3.91175e-08
131
132 HOMO is 1 B2 = -0.559438
133 LUMO is 4 A1 = -0.000000
134
135 total scf energy = -75.7247827034
136 NOTE: There are degenerate orbitals within an irrep. This will make
137 some diagnostics, such as the largest amplitude, nonunique.
138 NOTE: There are degenerate orbitals within an irrep. This will make
139 some diagnostics, such as the largest amplitude, nonunique.
140 Number of shell quartets for which AO integrals would
141 have been computed without bounds checking: 18496
142 Number of shell quartets for which AO integrals
143 were computed: 18496
144 ROHF energy [au]: -75.724782703372
145 OPT1 energy [au]: -75.909156428151
146 OPT2 second order correction [au]: -0.184373724779
147 OPT2 energy [au]: -75.909156428151
148 ZAPT2 correlation energy [au]: -0.184373724779
149 ZAPT2 energy [au]: -75.909156428151
150
151 Value of the MolecularEnergy: -75.9091564282
152
153 MBPT2:
154 Function Parameters:
155 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
156 gradient_accuracy = 0.000000e+00 (1.000000e-06)
157 hessian_accuracy = 0.000000e+00 (1.000000e-04)
158
159 Molecular Coordinates:
160 IntMolecularCoor Parameters:
161 update_bmat = no
162 scale_bonds = 1
163 scale_bends = 1
164 scale_tors = 1
165 scale_outs = 1
166 symmetry_tolerance = 1.000000e-05
167 simple_tolerance = 1.000000e-03
168 coordinate_tolerance = 1.000000e-07
169 have_fixed_values = 0
170 max_update_steps = 100
171 max_update_disp = 0.500000
172 have_fixed_values = 0
173
174 Molecular formula: H2O
175 molecule<Molecule>: (
176 symmetry = c2v
177 unit = "angstrom"
178 { n atoms geometry }={
179 1 O [ 0.0000000000 0.0000000000 0.3700000000]
180 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
181 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
182 }
183 )
184 Atomic Masses:
185 15.99491 1.00783 1.00783
186
187 Bonds:
188 STRE s1 0.95441 1 2 O-H
189 STRE s2 0.95441 1 3 O-H
190 Bends:
191 BEND b1 109.62251 2 1 3 H-O-H
192
193 SymmMolecularCoor Parameters:
194 change_coordinates = no
195 transform_hessian = yes
196 max_kappa2 = 10.000000
197
198 GaussianBasisSet:
199 nbasis = 36
200 nshell = 16
201 nprim = 27
202 name = "6-311++G**"
203 Reference Wavefunction:
204 Function Parameters:
205 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
206 gradient_accuracy = 0.000000e+00 (1.000000e-06)
207 hessian_accuracy = 0.000000e+00 (1.000000e-04)
208
209 Molecule:
210 Molecular formula: H2O
211 molecule<Molecule>: (
212 symmetry = c2v
213 unit = "angstrom"
214 { n atoms geometry }={
215 1 O [ 0.0000000000 0.0000000000 0.3700000000]
216 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
217 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
218 }
219 )
220 Atomic Masses:
221 15.99491 1.00783 1.00783
222
223 GaussianBasisSet:
224 nbasis = 36
225 nshell = 16
226 nprim = 27
227 name = "6-311++G**"
228 SCF Parameters:
229 maxiter = 40
230 density_reset_frequency = 10
231 level_shift = 0.000000
232
233 CLSCF Parameters:
234 charge = 0
235 ndocc = 5
236 docc = [ 3 0 1 1 ]
237
238
239 The following keywords in "orthog_h2ozapt2v1006311ppgssc2vt1sym.in" were ignored:
240 mpqc:mole:reference:guess_wavefunction:multiplicity
241 mpqc:mole:reference:multiplicity
242
243 CPU Wall
244mpqc: 0.83 1.04
245 calc: 0.62 0.84
246 4. quart. tr.: 0.00 0.00
247 bcast0 socc_sum: 0.00 0.00
248 RS loop: 0.22 0.36
249 2. quart. tr.: 0.01 0.03
250 3. quart. tr.: 0.01 0.01
251 PQ loop: 0.17 0.30
252 bzerofast trans_int1: 0.01 0.01
253 bzerofast trans_int2: 0.02 0.01
254 sum int: 0.00 0.00
255 collect: 0.00 0.00
256 compute ecorr: 0.00 0.00
257 vector: 0.38 0.44
258 density: 0.00 0.00
259 evals: 0.01 0.01
260 extrap: 0.05 0.02
261 fock: 0.29 0.38
262 accum: 0.00 0.00
263 ao_gmat: 0.21 0.25
264 start thread: 0.21 0.23
265 stop thread: 0.00 0.02
266 init pmax: 0.00 0.00
267 local data: 0.01 0.00
268 setup: 0.02 0.05
269 sum: 0.00 0.00
270 symm: 0.04 0.06
271 input: 0.20 0.20
272 vector: 0.03 0.04
273 density: 0.00 0.00
274 evals: 0.00 0.00
275 extrap: 0.01 0.01
276 fock: 0.02 0.02
277 accum: 0.00 0.00
278 ao_gmat: 0.00 0.01
279 start thread: 0.00 0.00
280 stop thread: 0.00 0.00
281 init pmax: 0.00 0.00
282 local data: 0.00 0.00
283 setup: 0.00 0.01
284 sum: 0.00 0.00
285 symm: 0.02 0.01
286
287 End Time: Sat Apr 6 14:15:59 2002
288
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