source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsospbesto3gc2v.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: 9.1 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 13:57:55 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_h2ohsospbesto3gc2v
71 restart_file = hsosscf_h2ohsospbesto3gc2v.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 = -75.2220901163 delta = 7.73012e-01
94 Total integration points = 11317
95 Integrated electron density error = 0.000020272873
96 iter 2 energy = -75.2228379049 delta = 1.27383e-02
97 Total integration points = 11317
98 Integrated electron density error = 0.000020246493
99 iter 3 energy = -75.2228677608 delta = 3.18020e-03
100 Total integration points = 24639
101 Integrated electron density error = -0.000000621877
102 iter 4 energy = -75.2228656235 delta = 1.07754e-03
103 Total integration points = 24639
104 Integrated electron density error = -0.000000622545
105 iter 5 energy = -75.2228660252 delta = 2.87808e-04
106 Total integration points = 46071
107 Integrated electron density error = 0.000001555307
108 iter 6 energy = -75.2228685695 delta = 7.90395e-05
109 Total integration points = 46071
110 Integrated electron density error = 0.000001555312
111 iter 7 energy = -75.2228685713 delta = 2.26887e-05
112 Total integration points = 46071
113 Integrated electron density error = 0.000001555314
114 iter 8 energy = -75.2228685715 delta = 8.89103e-06
115 Total integration points = 46071
116 Integrated electron density error = 0.000001555310
117 iter 9 energy = -75.2228685715 delta = 2.60297e-06
118 Total integration points = 46071
119 Integrated electron density error = 0.000001555311
120 iter 10 energy = -75.2228685715 delta = 9.72035e-07
121 Total integration points = 46071
122 Integrated electron density error = 0.000001555311
123 iter 11 energy = -75.2228685715 delta = 3.40056e-07
124 Total integration points = 46071
125 Integrated electron density error = 0.000001555311
126 iter 12 energy = -75.2228685715 delta = 1.20820e-07
127 Total integration points = 46071
128 Integrated electron density error = 0.000001555311
129 iter 13 energy = -75.2228685715 delta = 4.38994e-08
130 Total integration points = 46071
131 Integrated electron density error = 0.000001555311
132 iter 14 energy = -75.2228685715 delta = 1.52984e-08
133
134 HOMO is 1 B2 = -0.062013
135 LUMO is 4 A1 = 0.300503
136
137 total scf energy = -75.2228685715
138
139 SCF::compute: gradient accuracy = 1.0000000e-06
140
141 Initializing ShellExtent
142 nshell = 4
143 ncell = 26912
144 ave nsh/cell = 1.20363
145 max nsh/cell = 4
146 Total integration points = 46071
147 Integrated electron density error = 0.000001555473
148 Total Gradient:
149 1 O -0.0000000005 -0.0000000246 -0.1261640063
150 2 H -0.0430499022 0.0000000123 0.0630820032
151 3 H 0.0430499027 0.0000000122 0.0630820030
152
153 Value of the MolecularEnergy: -75.2228685715
154
155
156 Gradient of the MolecularEnergy:
157 1 0.1085235531
158 2 -0.0283936523
159
160 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
161 Function Parameters:
162 value_accuracy = 5.621355e-09 (1.000000e-08) (computed)
163 gradient_accuracy = 5.621355e-07 (1.000000e-06) (computed)
164 hessian_accuracy = 0.000000e+00 (1.000000e-04)
165
166 Molecular Coordinates:
167 IntMolecularCoor Parameters:
168 update_bmat = no
169 scale_bonds = 1.0000000000
170 scale_bends = 1.0000000000
171 scale_tors = 1.0000000000
172 scale_outs = 1.0000000000
173 symmetry_tolerance = 1.000000e-05
174 simple_tolerance = 1.000000e-03
175 coordinate_tolerance = 1.000000e-07
176 have_fixed_values = 0
177 max_update_steps = 100
178 max_update_disp = 0.500000
179 have_fixed_values = 0
180
181 Molecular formula: H2O
182 molecule<Molecule>: (
183 symmetry = c2v
184 unit = "angstrom"
185 { n atoms geometry }={
186 1 O [ 0.0000000000 0.0000000000 0.3693729440]
187 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
188 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
189 }
190 )
191 Atomic Masses:
192 15.99491 1.00783 1.00783
193
194 Bonds:
195 STRE s1 0.96000 1 2 O-H
196 STRE s2 0.96000 1 3 O-H
197 Bends:
198 BEND b1 109.50000 2 1 3 H-O-H
199
200 SymmMolecularCoor Parameters:
201 change_coordinates = no
202 transform_hessian = yes
203 max_kappa2 = 10.000000
204
205 GaussianBasisSet:
206 nbasis = 7
207 nshell = 4
208 nprim = 12
209 name = "STO-3G"
210 Natural Population Analysis:
211 n atom charge ne(S) ne(P)
212 1 O -0.400756 3.753407 4.647349
213 2 H 0.200378 0.799622
214 3 H 0.200378 0.799622
215
216 SCF Parameters:
217 maxiter = 100
218 density_reset_frequency = 10
219 level_shift = 0.250000
220
221 HSOSSCF Parameters:
222 charge = 0.0000000000
223 ndocc = 5
224 nsocc = 0
225 docc = [ 3 0 1 1 ]
226 socc = [ 0 0 0 0 ]
227
228 Functional:
229 Standard Density Functional: PBE
230 Sum of Functionals:
231 +1.0000000000000000
232 Object of type PBEXFunctional
233 +1.0000000000000000
234 Object of type PBECFunctional
235 Integrator:
236 RadialAngularIntegrator:
237 Pruned fine grid employed
238 CPU Wall
239mpqc: 12.02 14.42
240 NAO: 0.00 0.01
241 calc: 11.77 14.18
242 compute gradient: 1.88 2.25
243 nuc rep: 0.00 0.00
244 one electron gradient: 0.01 0.01
245 overlap gradient: 0.00 0.00
246 two electron gradient: 1.87 2.24
247 grad: 1.87 2.24
248 integrate: 1.71 2.08
249 two-body: 0.02 0.03
250 vector: 9.88 11.93
251 density: 0.01 0.01
252 evals: 0.01 0.01
253 extrap: 0.03 0.02
254 fock: 9.69 11.74
255 integrate: 9.54 11.59
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258 input: 0.24 0.23
259 vector: 0.09 0.09
260 density: 0.01 0.00
261 evals: 0.01 0.01
262 extrap: 0.01 0.01
263 fock: 0.06 0.05
264 start thread: 0.01 0.00
265 stop thread: 0.00 0.00
266
267 End Time: Sat Apr 6 13:58:10 2002
268
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