source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oub3pw91sto3gc2v.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: 9.0 KB
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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: Sun Apr 7 06:29:25 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 USCF::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 = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 alpha = [ 3 0 1 1 ]
33 beta = [ 3 0 1 1 ]
34
35 USCF::init: total charge = 0
36
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 <S^2>exact = 0.000000
55 <S^2> = 0.000000
56
57 total scf energy = -74.9607024827
58
59 Using symmetric orthogonalization.
60 n(SO): 4 0 2 1
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 alpha = [ 3 0 1 1 ]
64 beta = [ 3 0 1 1 ]
65
66 Molecular formula H2O
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = uscf_h2oub3pw91sto3gc2v
71 restart_file = uscf_h2oub3pw91sto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 Initializing ShellExtent
85 nshell = 4
86 ncell = 26912
87 ave nsh/cell = 1.20363
88 max nsh/cell = 4
89 nuclear repulsion energy = 9.1571164588
90
91 Total integration points = 4049
92 Integrated electron density error = 0.000133056311
93 iter 1 energy = -75.2936219346 delta = 7.73012e-01
94 Total integration points = 11317
95 Integrated electron density error = 0.000020422969
96 iter 2 energy = -75.2939564078 delta = 7.89664e-03
97 Total integration points = 11317
98 Integrated electron density error = 0.000020349117
99 iter 3 energy = -75.2939810317 delta = 2.83027e-03
100 Total integration points = 24639
101 Integrated electron density error = -0.000000621618
102 iter 4 energy = -75.2939764283 delta = 9.96881e-04
103 Total integration points = 24639
104 Integrated electron density error = -0.000000620288
105 iter 5 energy = -75.2939769423 delta = 3.61803e-04
106 Total integration points = 24639
107 Integrated electron density error = -0.000000618914
108 iter 6 energy = -75.2939769875 delta = 1.14064e-04
109 Total integration points = 46071
110 Integrated electron density error = 0.000001554350
111 iter 7 energy = -75.2939784687 delta = 3.46711e-05
112 Total integration points = 46071
113 Integrated electron density error = 0.000001554304
114 iter 8 energy = -75.2939784691 delta = 1.06048e-05
115 Total integration points = 46071
116 Integrated electron density error = 0.000001554303
117 iter 9 energy = -75.2939784692 delta = 3.08006e-06
118 Total integration points = 46071
119 Integrated electron density error = 0.000001554301
120 iter 10 energy = -75.2939784692 delta = 1.02920e-06
121 Total integration points = 46071
122 Integrated electron density error = 0.000001554299
123 iter 11 energy = -75.2939784692 delta = 3.64486e-07
124 Total integration points = 46071
125 Integrated electron density error = 0.000001554299
126 iter 12 energy = -75.2939784692 delta = 1.02426e-07
127 Total integration points = 46071
128 Integrated electron density error = 0.000001554298
129 iter 13 energy = -75.2939784692 delta = 3.07516e-08
130
131 <S^2>exact = 0.000000
132 <S^2> = -0.000000
133
134 total scf energy = -75.2939784692
135
136 SCF::compute: gradient accuracy = 1.0000000e-06
137
138 Initializing ShellExtent
139 nshell = 4
140 ncell = 26912
141 ave nsh/cell = 1.20363
142 max nsh/cell = 4
143 Total integration points = 46071
144 Integrated electron density error = 0.000001554452
145 Total Gradient:
146 1 O -0.0000000005 -0.0000000026 -0.1115827704
147 2 H -0.0347888227 0.0000000001 0.0557913846
148 3 H 0.0347888233 0.0000000024 0.0557913858
149
150 Value of the MolecularEnergy: -75.2939784692
151
152
153 Gradient of the MolecularEnergy:
154 1 0.0953043196
155 2 -0.0200351277
156
157 Unrestricted Kohn-Sham (UKS) Parameters:
158 Function Parameters:
159 value_accuracy = 9.376405e-09 (1.000000e-08) (computed)
160 gradient_accuracy = 9.376405e-07 (1.000000e-06) (computed)
161 hessian_accuracy = 0.000000e+00 (1.000000e-04)
162
163 Molecular Coordinates:
164 IntMolecularCoor Parameters:
165 update_bmat = no
166 scale_bonds = 1.0000000000
167 scale_bends = 1.0000000000
168 scale_tors = 1.0000000000
169 scale_outs = 1.0000000000
170 symmetry_tolerance = 1.000000e-05
171 simple_tolerance = 1.000000e-03
172 coordinate_tolerance = 1.000000e-07
173 have_fixed_values = 0
174 max_update_steps = 100
175 max_update_disp = 0.500000
176 have_fixed_values = 0
177
178 Molecular formula: H2O
179 molecule<Molecule>: (
180 symmetry = c2v
181 unit = "angstrom"
182 { n atoms geometry }={
183 1 O [ 0.0000000000 0.0000000000 0.3693729440]
184 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
185 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
186 }
187 )
188 Atomic Masses:
189 15.99491 1.00783 1.00783
190
191 Bonds:
192 STRE s1 0.96000 1 2 O-H
193 STRE s2 0.96000 1 3 O-H
194 Bends:
195 BEND b1 109.50000 2 1 3 H-O-H
196
197 SymmMolecularCoor Parameters:
198 change_coordinates = no
199 transform_hessian = yes
200 max_kappa2 = 10.000000
201
202 GaussianBasisSet:
203 nbasis = 7
204 nshell = 4
205 nprim = 12
206 name = "STO-3G"
207 Natural Population Analysis:
208 n atom charge ne(S) ne(P)
209 1 O -0.408778 3.748600 4.660178
210 2 H 0.204389 0.795611
211 3 H 0.204389 0.795611
212
213 SCF Parameters:
214 maxiter = 100
215 density_reset_frequency = 10
216 level_shift = 0.250000
217
218 UnrestrictedSCF Parameters:
219 charge = 0.0000000000
220 nalpha = 5
221 nbeta = 5
222 alpha = [ 3 0 1 1 ]
223 beta = [ 3 0 1 1 ]
224
225 Functional:
226 Standard Density Functional: B3PW91
227 Sum of Functionals:
228 +0.8000000000000000
229 Object of type SlaterXFunctional
230 +0.7200000000000000
231 Object of type Becke88XFunctional
232 +0.8100000000000001
233 Object of type PW91CFunctional
234 +0.1900000000000000
235 Object of type PW92LCFunctional
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 CPU Wall
240mpqc: 12.57 15.66
241 NAO: 0.01 0.01
242 calc: 12.32 15.40
243 compute gradient: 2.10 2.55
244 nuc rep: 0.00 0.00
245 one electron gradient: 0.01 0.01
246 overlap gradient: 0.00 0.00
247 two electron gradient: 2.09 2.54
248 grad: 2.09 2.54
249 integrate: 1.93 2.38
250 two-body: 0.02 0.03
251 vector: 10.22 12.85
252 density: 0.01 0.01
253 evals: 0.00 0.01
254 extrap: 0.02 0.02
255 fock: 10.03 12.66
256 integrate: 9.91 12.52
257 start thread: 0.01 0.00
258 stop thread: 0.00 0.00
259 input: 0.24 0.25
260 vector: 0.09 0.10
261 density: 0.01 0.01
262 evals: 0.02 0.01
263 extrap: 0.01 0.02
264 fock: 0.05 0.06
265 start thread: 0.00 0.00
266 stop thread: 0.00 0.00
267
268 End Time: Sun Apr 7 06:29:41 2002
269
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