source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ozapt2v2lb006311ppgssc2vt1sym.out

Candidate_v1.6.1
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
Line 
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 14:16:19 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_h2ozapt2v2lb006311ppgssc2vt1sym
83 restart_file = orthog_h2ozapt2v2lb006311ppgssc2vt1sym.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 (opt2v2lb)
94 nproc = 1
95 Distribution of basis functions between nodes:
96 36
97 New distribution of basis functions between nodes:
98 36
99 Computed batchsize: 5
100 npass rest nbasis nshell nfuncmax ndocc nsocc nvir nfzc nfzv
101 1 0 36 16 5 5 0 31 0 0
102 Using 32000000 bytes of memory
103 Memory allocated: 32000000
104 Memory used : 197452.000000
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 integral intermediate storage = 277872 bytes
109 integral cache = 31711472 bytes
110 nuclear repulsion energy = 9.2104861547
111
112 150627 integrals
113 iter 1 energy = -75.5025948311 delta = 7.08586e-02
114 150927 integrals
115 iter 2 energy = -75.7092599097 delta = 1.68839e-02
116 150911 integrals
117 iter 3 energy = -75.7233661931 delta = 4.23066e-03
118 150928 integrals
119 iter 4 energy = -75.7246454531 delta = 1.10644e-03
120 150917 integrals
121 iter 5 energy = -75.7247784511 delta = 4.94885e-04
122 150928 integrals
123 iter 6 energy = -75.7247823789 delta = 4.83441e-05
124 150896 integrals
125 iter 7 energy = -75.7247826645 delta = 2.05415e-05
126 150852 integrals
127 iter 8 energy = -75.7247826936 delta = 7.62510e-06
128 150928 integrals
129 iter 9 energy = -75.7247827034 delta = 9.14919e-07
130 150911 integrals
131 iter 10 energy = -75.7247827034 delta = 1.05050e-07
132 150928 integrals
133 iter 11 energy = -75.7247827034 delta = 3.91175e-08
134
135 HOMO is 1 B2 = -0.559438
136 LUMO is 4 A1 = -0.000000
137
138 total scf energy = -75.7247827034
139 NOTE: There are degenerate orbitals within an irrep. This will make
140 some diagnostics, such as the largest amplitude, nonunique.
141 NOTE: There are degenerate orbitals within an irrep. This will make
142 some diagnostics, such as the largest amplitude, nonunique.
143 Number of shell quartets for which AO integrals would
144 have been computed without bounds checking: 36992
145 Number of shell quartets for which AO integrals
146 were computed: 34816
147 ROHF energy [au]: -75.724782703372
148 OPT1 energy [au]: -75.909156428151
149 OPT2 second order correction [au]: -0.184373724779
150 OPT2 energy [au]: -75.909156428151
151 ZAPT2 correlation energy [au]: -0.184373724779
152 ZAPT2 energy [au]: -75.909156428151
153
154 Value of the MolecularEnergy: -75.9091564282
155
156 MBPT2:
157 Function Parameters:
158 value_accuracy = 7.869135e-07 (1.000000e-06) (computed)
159 gradient_accuracy = 0.000000e+00 (1.000000e-06)
160 hessian_accuracy = 0.000000e+00 (1.000000e-04)
161
162 Molecular Coordinates:
163 IntMolecularCoor Parameters:
164 update_bmat = no
165 scale_bonds = 1
166 scale_bends = 1
167 scale_tors = 1
168 scale_outs = 1
169 symmetry_tolerance = 1.000000e-05
170 simple_tolerance = 1.000000e-03
171 coordinate_tolerance = 1.000000e-07
172 have_fixed_values = 0
173 max_update_steps = 100
174 max_update_disp = 0.500000
175 have_fixed_values = 0
176
177 Molecular formula: H2O
178 molecule<Molecule>: (
179 symmetry = c2v
180 unit = "angstrom"
181 { n atoms geometry }={
182 1 O [ 0.0000000000 0.0000000000 0.3700000000]
183 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
184 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
185 }
186 )
187 Atomic Masses:
188 15.99491 1.00783 1.00783
189
190 Bonds:
191 STRE s1 0.95441 1 2 O-H
192 STRE s2 0.95441 1 3 O-H
193 Bends:
194 BEND b1 109.62251 2 1 3 H-O-H
195
196 SymmMolecularCoor Parameters:
197 change_coordinates = no
198 transform_hessian = yes
199 max_kappa2 = 10.000000
200
201 GaussianBasisSet:
202 nbasis = 36
203 nshell = 16
204 nprim = 27
205 name = "6-311++G**"
206 Reference Wavefunction:
207 Function Parameters:
208 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
209 gradient_accuracy = 0.000000e+00 (1.000000e-06)
210 hessian_accuracy = 0.000000e+00 (1.000000e-04)
211
212 Molecule:
213 Molecular formula: H2O
214 molecule<Molecule>: (
215 symmetry = c2v
216 unit = "angstrom"
217 { n atoms geometry }={
218 1 O [ 0.0000000000 0.0000000000 0.3700000000]
219 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
220 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
221 }
222 )
223 Atomic Masses:
224 15.99491 1.00783 1.00783
225
226 GaussianBasisSet:
227 nbasis = 36
228 nshell = 16
229 nprim = 27
230 name = "6-311++G**"
231 SCF Parameters:
232 maxiter = 40
233 density_reset_frequency = 10
234 level_shift = 0.000000
235
236 CLSCF Parameters:
237 charge = 0
238 ndocc = 5
239 docc = [ 3 0 1 1 ]
240
241
242 The following keywords in "orthog_h2ozapt2v2lb006311ppgssc2vt1sym.in" were ignored:
243 mpqc:mole:reference:guess_wavefunction:multiplicity
244 mpqc:mole:reference:multiplicity
245
246 CPU Wall
247mpqc: 1.83 1.83
248 calc: 1.63 1.62
249 4. quart. tr.: 0.00 0.00
250 RS loop: 1.15 1.16
251 2. quart. tr.: 0.04 0.06
252 3. quart. tr.: 0.02 0.01
253 PQ loop: 1.06 1.07
254 1. quart. tr.: 0.26 0.27
255 erep: 0.72 0.69
256 bzerofast trans_int1: 0.01 0.01
257 bzerofast trans_int2: 0.00 0.00
258 compute ecorr: 0.01 0.00
259 global sum trans_int4: 0.00 0.00
260 vector: 0.45 0.44
261 density: 0.01 0.00
262 evals: 0.00 0.01
263 extrap: 0.00 0.02
264 fock: 0.42 0.38
265 accum: 0.00 0.00
266 ao_gmat: 0.25 0.25
267 start thread: 0.25 0.23
268 stop thread: 0.00 0.01
269 init pmax: 0.00 0.00
270 local data: 0.00 0.00
271 setup: 0.07 0.05
272 sum: 0.00 0.00
273 symm: 0.10 0.06
274 input: 0.20 0.20
275 vector: 0.03 0.04
276 density: 0.01 0.00
277 evals: 0.00 0.00
278 extrap: 0.00 0.01
279 fock: 0.02 0.02
280 accum: 0.00 0.00
281 ao_gmat: 0.00 0.01
282 start thread: 0.00 0.00
283 stop thread: 0.00 0.00
284 init pmax: 0.00 0.00
285 local data: 0.00 0.00
286 setup: 0.02 0.01
287 sum: 0.00 0.00
288 symm: 0.00 0.01
289
290 End Time: Sat Apr 6 14:16:21 2002
291
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