source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2ouspz81sto3gc2v.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: 8.7 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: Sun Apr 7 06:39:30 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_h2ouspz81sto3gc2v
71 restart_file = uscf_h2ouspz81sto3gc2v.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 = -74.7244402807 delta = 7.73012e-01
94 Total integration points = 11317
95 Integrated electron density error = 0.000020499896
96 iter 2 energy = -74.7248421694 delta = 7.47728e-03
97 Total integration points = 11317
98 Integrated electron density error = 0.000020406598
99 iter 3 energy = -74.7248627873 delta = 3.17510e-03
100 Total integration points = 24639
101 Integrated electron density error = -0.000000638647
102 iter 4 energy = -74.7248582077 delta = 7.64508e-04
103 Total integration points = 24639
104 Integrated electron density error = -0.000000635767
105 iter 5 energy = -74.7248584110 delta = 1.56029e-04
106 Total integration points = 46071
107 Integrated electron density error = 0.000001552929
108 iter 6 energy = -74.7248546931 delta = 3.55100e-05
109 Total integration points = 46071
110 Integrated electron density error = 0.000001552878
111 iter 7 energy = -74.7248546935 delta = 8.47413e-06
112 Total integration points = 46071
113 Integrated electron density error = 0.000001552874
114 iter 8 energy = -74.7248546936 delta = 2.05500e-06
115 Total integration points = 46071
116 Integrated electron density error = 0.000001552871
117 iter 9 energy = -74.7248546936 delta = 6.66796e-07
118 Total integration points = 46071
119 Integrated electron density error = 0.000001552870
120 iter 10 energy = -74.7248546936 delta = 1.78345e-07
121 Total integration points = 46071
122 Integrated electron density error = 0.000001552870
123 iter 11 energy = -74.7248546936 delta = 8.28500e-08
124 Total integration points = 46071
125 Integrated electron density error = 0.000001552870
126 iter 12 energy = -74.7248546936 delta = 1.92930e-08
127
128 <S^2>exact = 0.000000
129 <S^2> = -0.000000
130
131 total scf energy = -74.7248546936
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Initializing ShellExtent
136 nshell = 4
137 ncell = 26912
138 ave nsh/cell = 1.20363
139 max nsh/cell = 4
140 Total integration points = 46071
141 Integrated electron density error = 0.000001553018
142 Total Gradient:
143 1 O -0.0000000000 -0.0000000000 -0.1166322582
144 2 H -0.0401203278 0.0000000000 0.0583161291
145 3 H 0.0401203278 0.0000000000 0.0583161291
146
147 Value of the MolecularEnergy: -74.7248546936
148
149
150 Gradient of the MolecularEnergy:
151 1 0.1003910523
152 2 -0.0267473890
153
154 Unrestricted Kohn-Sham (UKS) Parameters:
155 Function Parameters:
156 value_accuracy = 5.250107e-09 (1.000000e-08) (computed)
157 gradient_accuracy = 5.250107e-07 (1.000000e-06) (computed)
158 hessian_accuracy = 0.000000e+00 (1.000000e-04)
159
160 Molecular Coordinates:
161 IntMolecularCoor Parameters:
162 update_bmat = no
163 scale_bonds = 1.0000000000
164 scale_bends = 1.0000000000
165 scale_tors = 1.0000000000
166 scale_outs = 1.0000000000
167 symmetry_tolerance = 1.000000e-05
168 simple_tolerance = 1.000000e-03
169 coordinate_tolerance = 1.000000e-07
170 have_fixed_values = 0
171 max_update_steps = 100
172 max_update_disp = 0.500000
173 have_fixed_values = 0
174
175 Molecular formula: H2O
176 molecule<Molecule>: (
177 symmetry = c2v
178 unit = "angstrom"
179 { n atoms geometry }={
180 1 O [ 0.0000000000 0.0000000000 0.3693729440]
181 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
182 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
183 }
184 )
185 Atomic Masses:
186 15.99491 1.00783 1.00783
187
188 Bonds:
189 STRE s1 0.96000 1 2 O-H
190 STRE s2 0.96000 1 3 O-H
191 Bends:
192 BEND b1 109.50000 2 1 3 H-O-H
193
194 SymmMolecularCoor Parameters:
195 change_coordinates = no
196 transform_hessian = yes
197 max_kappa2 = 10.000000
198
199 GaussianBasisSet:
200 nbasis = 7
201 nshell = 4
202 nprim = 12
203 name = "STO-3G"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P)
206 1 O -0.417930 3.744691 4.673239
207 2 H 0.208965 0.791035
208 3 H 0.208965 0.791035
209
210 SCF Parameters:
211 maxiter = 100
212 density_reset_frequency = 10
213 level_shift = 0.250000
214
215 UnrestrictedSCF Parameters:
216 charge = 0.0000000000
217 nalpha = 5
218 nbeta = 5
219 alpha = [ 3 0 1 1 ]
220 beta = [ 3 0 1 1 ]
221
222 Functional:
223 Standard Density Functional: SPZ81
224 Sum of Functionals:
225 +1.0000000000000000
226 Object of type SlaterXFunctional
227 +1.0000000000000000
228 Object of type PZ81LCFunctional
229 Integrator:
230 RadialAngularIntegrator:
231 Pruned fine grid employed
232 CPU Wall
233mpqc: 3.65 4.28
234 NAO: 0.01 0.01
235 calc: 3.38 4.04
236 compute gradient: 0.84 1.10
237 nuc rep: 0.00 0.00
238 one electron gradient: 0.00 0.01
239 overlap gradient: 0.01 0.00
240 two electron gradient: 0.83 1.09
241 grad: 0.83 1.09
242 integrate: 0.67 0.93
243 two-body: 0.02 0.03
244 vector: 2.54 2.93
245 density: 0.00 0.01
246 evals: 0.01 0.01
247 extrap: 0.04 0.02
248 fock: 2.33 2.74
249 integrate: 2.23 2.62
250 start thread: 0.00 0.00
251 stop thread: 0.00 0.00
252 input: 0.26 0.24
253 vector: 0.11 0.10
254 density: 0.01 0.01
255 evals: 0.03 0.01
256 extrap: 0.01 0.01
257 fock: 0.06 0.06
258 start thread: 0.00 0.00
259 stop thread: 0.00 0.00
260
261 End Time: Sun Apr 7 06:39:34 2002
262
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