source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc1.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: 8.0 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: Sat Apr 6 13:15:05 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 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = clscf_h2ohfksto3gc1
39 restart_file = clscf_h2ohfksto3gc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = yes
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-08
51
52 Initializing ShellExtent
53 nshell = 4
54 ncell = 26912
55 ave nsh/cell = 1.20363
56 max nsh/cell = 4
57 integral intermediate storage = 31876 bytes
58 integral cache = 31967676 bytes
59 Using symmetric orthogonalization.
60 n(SO): 7
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 Using symmetric orthogonalization.
64 n(SO): 7
65 Maximum orthogonalization residual = 1.9104
66 Minimum orthogonalization residual = 0.344888
67 Using guess wavefunction as starting vector
68
69 SCF::compute: energy accuracy = 1.0000000e-06
70
71 integral intermediate storage = 31876 bytes
72 integral cache = 31967676 bytes
73 Starting from core Hamiltonian guess
74
75 nuclear repulsion energy = 9.1571164588
76
77 733 integrals
78 iter 1 energy = -74.6468200575 delta = 7.47196e-01
79 733 integrals
80 iter 2 energy = -74.9403205745 delta = 2.23216e-01
81 733 integrals
82 iter 3 energy = -74.9595428818 delta = 6.69340e-02
83 733 integrals
84 iter 4 energy = -74.9606520926 delta = 2.02576e-02
85 733 integrals
86 iter 5 energy = -74.9607020706 delta = 4.09811e-03
87 733 integrals
88 iter 6 energy = -74.9607024821 delta = 3.66040e-04
89 733 integrals
90 iter 7 energy = -74.9607024827 delta = 1.47732e-05
91
92 HOMO is 5 A = -0.386942
93 LUMO is 6 A = 0.592900
94
95 total scf energy = -74.9607024827
96
97 nuclear repulsion energy = 9.1571164588
98
99 Total integration points = 4049
100 Integrated electron density error = 0.000133309377
101 iter 1 energy = -74.9607024827 delta = 7.72168e-01
102 Total integration points = 46071
103 Integrated electron density error = 0.000001551687
104 iter 2 energy = -74.9607024827 delta = 6.14966e-10
105
106 HOMO is 5 A = -0.386942
107 LUMO is 6 A = 0.592900
108
109 total scf energy = -74.9607024827
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Initializing ShellExtent
114 nshell = 4
115 ncell = 26912
116 ave nsh/cell = 1.20363
117 max nsh/cell = 4
118 Total integration points = 46071
119 Integrated electron density error = 0.000001551848
120 Total Gradient:
121 1 O -0.0000000000 0.0000000000 -0.0729842490
122 2 H -0.0120904564 0.0000000000 0.0364921245
123 3 H 0.0120904564 0.0000000000 0.0364921245
124
125 Value of the MolecularEnergy: -74.9607024827
126
127
128 Gradient of the MolecularEnergy:
129 1 0.0601402095
130 2 0.0033737908
131
132 Closed Shell Kohn-Sham (CLKS) Parameters:
133 Function Parameters:
134 value_accuracy = 9.286122e-11 (1.000000e-08) (computed)
135 gradient_accuracy = 9.286122e-09 (1.000000e-06) (computed)
136 hessian_accuracy = 0.000000e+00 (1.000000e-04)
137
138 Molecular Coordinates:
139 IntMolecularCoor Parameters:
140 update_bmat = no
141 scale_bonds = 1.0000000000
142 scale_bends = 1.0000000000
143 scale_tors = 1.0000000000
144 scale_outs = 1.0000000000
145 symmetry_tolerance = 1.000000e-05
146 simple_tolerance = 1.000000e-03
147 coordinate_tolerance = 1.000000e-07
148 have_fixed_values = 0
149 max_update_steps = 100
150 max_update_disp = 0.500000
151 have_fixed_values = 0
152
153 Molecular formula: H2O
154 molecule<Molecule>: (
155 symmetry = c1
156 unit = "angstrom"
157 { n atoms geometry }={
158 1 O [ 0.0000000000 0.0000000000 0.3693729440]
159 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
160 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
161 }
162 )
163 Atomic Masses:
164 15.99491 1.00783 1.00783
165
166 Bonds:
167 STRE s1 0.96000 1 2 O-H
168 STRE s2 0.96000 1 3 O-H
169 Bends:
170 BEND b1 109.50000 2 1 3 H-O-H
171
172 SymmMolecularCoor Parameters:
173 change_coordinates = no
174 transform_hessian = yes
175 max_kappa2 = 10.000000
176
177 GaussianBasisSet:
178 nbasis = 7
179 nshell = 4
180 nprim = 12
181 name = "STO-3G"
182 Natural Population Analysis:
183 n atom charge ne(S) ne(P)
184 1 O -0.404502 3.732558 4.671944
185 2 H 0.202251 0.797749
186 3 H 0.202251 0.797749
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 5
196 docc = [ 5 ]
197
198 Functional:
199 Standard Density Functional: HFK
200 Sum of Functionals:
201 Integrator:
202 RadialAngularIntegrator:
203 Pruned fine grid employed
204 The following keywords in "clscf_h2ohfksto3gc1.in" were ignored:
205 mpqc:mole:guess_wavefunction:multiplicity
206 mpqc:mole:multiplicity
207
208 CPU Wall
209mpqc: 1.21 1.36
210 NAO: 0.01 0.00
211 calc: 1.07 1.22
212 compute gradient: 0.72 0.83
213 nuc rep: 0.00 0.00
214 one electron gradient: 0.00 0.00
215 overlap gradient: 0.01 0.00
216 two electron gradient: 0.71 0.83
217 grad: 0.71 0.83
218 integrate: 0.55 0.67
219 two-body: 0.03 0.03
220 contribution: 0.01 0.01
221 start thread: 0.01 0.01
222 stop thread: 0.00 0.00
223 setup: 0.02 0.02
224 vector: 0.35 0.38
225 density: 0.00 0.00
226 evals: 0.00 0.00
227 extrap: 0.00 0.00
228 fock: 0.19 0.22
229 accum: 0.00 0.00
230 init pmax: 0.00 0.00
231 integrate: 0.18 0.21
232 local data: 0.00 0.00
233 setup: 0.00 0.00
234 start thread: 0.01 0.00
235 stop thread: 0.00 0.00
236 sum: 0.00 0.00
237 symm: 0.00 0.00
238 vector: 0.02 0.02
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.00 0.00
242 fock: 0.01 0.01
243 accum: 0.00 0.00
244 ao_gmat: 0.01 0.01
245 start thread: 0.00 0.00
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.00 0.00
249 setup: 0.00 0.00
250 sum: 0.00 0.00
251 symm: 0.00 0.00
252 input: 0.13 0.13
253
254 End Time: Sat Apr 6 13:15:06 2002
255
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