source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsosb3lypsto3gc2v.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: 9.0 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 13:47:57 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 HSOSSCF::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 docc = [ 3 0 1 1 ]
33 socc = [ 0 0 0 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 9.1571164588
46
47 iter 1 energy = -74.6468200575 delta = 7.47315e-01
48 iter 2 energy = -74.9176265779 delta = 1.87087e-01
49 iter 3 energy = -74.9557846376 delta = 8.27062e-02
50 iter 4 energy = -74.9602947172 delta = 3.46353e-02
51 iter 5 energy = -74.9606660586 delta = 1.05354e-02
52 iter 6 energy = -74.9607011362 delta = 3.50014e-03
53 iter 7 energy = -74.9607024386 delta = 6.78915e-04
54 iter 8 energy = -74.9607024810 delta = 1.19965e-04
55 iter 9 energy = -74.9607024826 delta = 2.31818e-05
56 iter 10 energy = -74.9607024827 delta = 4.51906e-06
57
58 HOMO is 1 B2 = -0.386942
59 LUMO is 4 A1 = 0.592900
60
61 total scf energy = -74.9607024827
62
63 docc = [ 3 0 1 1 ]
64 socc = [ 0 0 0 0 ]
65
66 Molecular formula H2O
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = hsosscf_h2ohsosb3lypsto3gc2v
71 restart_file = hsosscf_h2ohsosb3lypsto3gc2v.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 = 0.000133309385
93 iter 1 energy = -75.3096746236 delta = 7.73012e-01
94 Total integration points = 24639
95 Integrated electron density error = -0.000000614295
96 iter 2 energy = -75.3099861214 delta = 8.09073e-03
97 Total integration points = 24639
98 Integrated electron density error = -0.000000617131
99 iter 3 energy = -75.3100096967 delta = 2.67552e-03
100 Total integration points = 24639
101 Integrated electron density error = -0.000000619138
102 iter 4 energy = -75.3100128390 delta = 1.03919e-03
103 Total integration points = 46071
104 Integrated electron density error = 0.000001554230
105 iter 5 energy = -75.3100148764 delta = 3.17827e-04
106 Total integration points = 46071
107 Integrated electron density error = 0.000001554251
108 iter 6 energy = -75.3100149003 delta = 9.08231e-05
109 Total integration points = 46071
110 Integrated electron density error = 0.000001554224
111 iter 7 energy = -75.3100149025 delta = 2.68067e-05
112 Total integration points = 46071
113 Integrated electron density error = 0.000001554226
114 iter 8 energy = -75.3100149027 delta = 8.07662e-06
115 Total integration points = 46071
116 Integrated electron density error = 0.000001554223
117 iter 9 energy = -75.3100149027 delta = 2.45012e-06
118 Total integration points = 46071
119 Integrated electron density error = 0.000001554223
120 iter 10 energy = -75.3100149027 delta = 7.49000e-07
121 Total integration points = 46071
122 Integrated electron density error = 0.000001554223
123 iter 11 energy = -75.3100149027 delta = 2.29606e-07
124 Total integration points = 46071
125 Integrated electron density error = 0.000001554223
126 iter 12 energy = -75.3100149027 delta = 7.05306e-08
127 Total integration points = 46071
128 Integrated electron density error = 0.000001554223
129 iter 13 energy = -75.3100149027 delta = 2.17874e-08
130
131 HOMO is 1 B2 = -0.140444
132 LUMO is 4 A1 = 0.345493
133
134 total scf energy = -75.3100149027
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 = 0.000001554378
145 Total Gradient:
146 1 O -0.0000000000 -0.0000000000 -0.1148740094
147 2 H -0.0376621751 0.0000000000 0.0574370047
148 3 H 0.0376621751 0.0000000000 0.0574370047
149
150 Value of the MolecularEnergy: -75.3100149027
151
152
153 Gradient of the MolecularEnergy:
154 1 0.0984958970
155 2 -0.0234804050
156
157 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
158 Function Parameters:
159 value_accuracy = 6.594784e-09 (1.000000e-08) (computed)
160 gradient_accuracy = 6.594784e-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 -0.403101 3.748038 4.655064
210 2 H 0.201551 0.798449
211 3 H 0.201551 0.798449
212
213 SCF Parameters:
214 maxiter = 100
215 density_reset_frequency = 10
216 level_shift = 0.250000
217
218 HSOSSCF Parameters:
219 charge = 0.0000000000
220 ndocc = 5
221 nsocc = 0
222 docc = [ 3 0 1 1 ]
223 socc = [ 0 0 0 0 ]
224
225 Functional:
226 Standard Density Functional: B3LYP
227 Sum of Functionals:
228 +0.8000000000000000
229 Object of type SlaterXFunctional
230 +0.7200000000000000
231 Object of type Becke88XFunctional
232 +0.1900000000000000
233 Object of type VWN1LCFunctional
234 +0.8100000000000001
235 Object of type LYPCFunctional
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 CPU Wall
240mpqc: 8.07 9.76
241 NAO: 0.00 0.01
242 calc: 7.82 9.52
243 compute gradient: 1.55 1.84
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: 1.54 1.83
248 grad: 1.54 1.83
249 integrate: 1.39 1.67
250 two-body: 0.02 0.03
251 vector: 6.26 7.68
252 density: 0.01 0.01
253 evals: 0.01 0.01
254 extrap: 0.05 0.02
255 fock: 6.04 7.49
256 integrate: 5.95 7.35
257 start thread: 0.00 0.00
258 stop thread: 0.00 0.00
259 input: 0.24 0.23
260 vector: 0.09 0.09
261 density: 0.00 0.00
262 evals: 0.01 0.01
263 extrap: 0.01 0.01
264 fock: 0.06 0.05
265 start thread: 0.02 0.00
266 stop thread: 0.00 0.00
267
268 End Time: Sat Apr 6 13:48:06 2002
269
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