source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2oscfaugccpv5zc2v.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: 8.7 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n79
7 Start Time: Sun Jan 9 18:48:26 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/aug-cc-pv5z.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 2 1
33 Maximum orthogonalization residual = 1.91709
34 Minimum orthogonalization residual = 0.341238
35 docc = [ 3 0 1 1 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983614 bytes
46 nuclear repulsion energy = 9.2104861547
47
48 565 integrals
49 iter 1 energy = -74.6502873692 delta = 7.46840e-01
50 565 integrals
51 iter 2 energy = -74.9396377448 delta = 2.26644e-01
52 565 integrals
53 iter 3 energy = -74.9587707069 delta = 6.77230e-02
54 565 integrals
55 iter 4 energy = -74.9598296477 delta = 1.97077e-02
56 565 integrals
57 iter 5 energy = -74.9598805126 delta = 4.60729e-03
58 565 integrals
59 iter 6 energy = -74.9598807963 delta = 3.15131e-04
60 565 integrals
61 iter 7 energy = -74.9598807973 delta = 2.01451e-05
62
63 HOMO is 1 B2 = -0.387218
64 LUMO is 4 A1 = 0.598273
65
66 total scf energy = -74.9598807973
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 10
71 Using symmetric orthogonalization.
72 n(basis): 96 49 81 61
73 Maximum orthogonalization residual = 8.8553
74 Minimum orthogonalization residual = 1.39915e-05
75 The number of electrons in the projected density = 9.99793
76
77 docc = [ 3 0 1 1 ]
78 nbasis = 287
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_h2oscfaugccpv5zc2v
85 restart_file = basis1_h2oscfaugccpv5zc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 13327331 bytes
100 integral cache = 18011421 bytes
101 nuclear repulsion energy = 9.2104861547
102
103 462853715 integrals
104 iter 1 energy = -75.7225917325 delta = 1.26749e-02
105 462864438 integrals
106 iter 2 energy = -76.0491003486 delta = 5.96338e-03
107 463286815 integrals
108 iter 3 energy = -76.0640832301 delta = 5.92633e-04
109 462639582 integrals
110 iter 4 energy = -76.0666173890 delta = 2.41706e-04
111 463501940 integrals
112 iter 5 energy = -76.0669817317 delta = 5.90409e-05
113 463071058 integrals
114 iter 6 energy = -76.0671601876 delta = 6.88764e-05
115 462664787 integrals
116 iter 7 energy = -76.0671712284 delta = 1.19080e-05
117 463546797 integrals
118 iter 8 energy = -76.0671722545 delta = 4.81231e-06
119 462294001 integrals
120 iter 9 energy = -76.0671722822 delta = 7.90790e-07
121 463552597 integrals
122 iter 10 energy = -76.0671722844 delta = 2.69110e-07
123 462163471 integrals
124 iter 11 energy = -76.0671722845 delta = 4.53239e-08
125
126 HOMO is 1 B2 = -0.509234
127 LUMO is 4 A1 = 0.023922
128
129 total scf energy = -76.0671722845
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 O 0.0000000000 0.0000000000 0.0108387569
135 2 H 0.0183481023 0.0000000000 -0.0054193785
136 3 H -0.0183481023 -0.0000000000 -0.0054193785
137Value of the MolecularEnergy: -76.0671722845
138
139
140 Gradient of the MolecularEnergy:
141 1 -0.0122374849
142 2 0.0250916491
143
144 Function Parameters:
145 value_accuracy = 6.635663e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 6.635663e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: H2O
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 O [ 0.0000000000 0.0000000000 0.3700000000]
170 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
171 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
172 }
173 )
174 Atomic Masses:
175 15.99491 1.00783 1.00783
176
177 Bonds:
178 STRE s1 0.95441 1 2 O-H
179 STRE s2 0.95441 1 3 O-H
180 Bends:
181 BEND b1 109.62251 2 1 3 H-O-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 287
190 nshell = 66
191 nprim = 84
192 name = "aug-cc-pV5Z"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
195 1 O -0.930282 3.735987 5.173889 0.017935 0.001501 0.000753 0.000217
196 2 H 0.465141 0.530774 0.002103 0.001465 0.000453 0.000064
197 3 H 0.465141 0.530774 0.002103 0.001465 0.000453 0.000064
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 5
207 docc = [ 3 0 1 1 ]
208
209 The following keywords in "basis1_h2oscfaugccpv5zc2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 2534.13 2534.08
215 NAO: 1.65 1.66
216 calc: 2531.11 2531.04
217 compute gradient: 691.32 691.30
218 nuc rep: 0.00 0.00
219 one electron gradient: 4.35 4.35
220 overlap gradient: 0.94 0.94
221 two electron gradient: 686.03 686.00
222 contribution: 674.60 674.57
223 start thread: 674.56 674.54
224 stop thread: 0.00 0.00
225 setup: 11.43 11.43
226 vector: 1839.79 1839.74
227 density: 0.01 0.05
228 evals: 0.33 0.31
229 extrap: 0.22 0.21
230 fock: 1838.16 1838.09
231 accum: 0.00 0.00
232 ao_gmat: 1833.43 1833.39
233 start thread: 1833.43 1833.38
234 stop thread: 0.00 0.00
235 init pmax: 0.00 0.01
236 local data: 0.31 0.27
237 setup: 1.84 1.84
238 sum: 0.00 0.00
239 symm: 2.17 2.19
240 input: 1.36 1.38
241 vector: 0.02 0.02
242 density: 0.00 0.00
243 evals: 0.00 0.00
244 extrap: 0.01 0.00
245 fock: 0.01 0.01
246 accum: 0.00 0.00
247 ao_gmat: 0.01 0.00
248 start thread: 0.01 0.00
249 stop thread: 0.00 0.00
250 init pmax: 0.00 0.00
251 local data: 0.00 0.00
252 setup: 0.00 0.00
253 sum: 0.00 0.00
254 symm: 0.00 0.00
255
256 End Time: Sun Jan 9 19:30:40 2005
257
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