source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc2v.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: 7.3 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 13:15:27 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 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 nbasis = 7
34
35 CLSCF::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 integral intermediate storage = 31876 bytes
46 integral cache = 31967676 bytes
47 nuclear repulsion energy = 9.1571164588
48
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 1 B2 = -0.386942
65 LUMO is 4 A1 = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 0 1 1 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = clscf_h2ohfsto3gc2v
77 restart_file = clscf_h2ohfsto3gc2v.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 integral intermediate storage = 31876 bytes
91 integral cache = 31967676 bytes
92 nuclear repulsion energy = 9.1571164588
93
94 565 integrals
95 iter 1 energy = -74.9607024827 delta = 7.73012e-01
96 565 integrals
97 iter 2 energy = -74.9607024827 delta = 1.42037e-09
98
99 HOMO is 1 B2 = -0.386942
100 LUMO is 4 A1 = 0.592900
101
102 total scf energy = -74.9607024827
103
104 SCF::compute: gradient accuracy = 1.0000000e-06
105
106 Total Gradient:
107 1 O -0.0000000000 0.0000000000 -0.0729842491
108 2 H -0.0120904564 -0.0000000000 0.0364921246
109 3 H 0.0120904564 -0.0000000000 0.0364921246
110
111 Value of the MolecularEnergy: -74.9607024827
112
113
114 Gradient of the MolecularEnergy:
115 1 0.0601402096
116 2 0.0033737908
117
118 Function Parameters:
119 value_accuracy = 3.528192e-10 (1.000000e-08) (computed)
120 gradient_accuracy = 3.528192e-08 (1.000000e-06) (computed)
121 hessian_accuracy = 0.000000e+00 (1.000000e-04)
122
123 Molecular Coordinates:
124 IntMolecularCoor Parameters:
125 update_bmat = no
126 scale_bonds = 1.0000000000
127 scale_bends = 1.0000000000
128 scale_tors = 1.0000000000
129 scale_outs = 1.0000000000
130 symmetry_tolerance = 1.000000e-05
131 simple_tolerance = 1.000000e-03
132 coordinate_tolerance = 1.000000e-07
133 have_fixed_values = 0
134 max_update_steps = 100
135 max_update_disp = 0.500000
136 have_fixed_values = 0
137
138 Molecular formula: H2O
139 molecule<Molecule>: (
140 symmetry = c2v
141 unit = "angstrom"
142 { n atoms geometry }={
143 1 O [ 0.0000000000 0.0000000000 0.3693729440]
144 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
145 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
146 }
147 )
148 Atomic Masses:
149 15.99491 1.00783 1.00783
150
151 Bonds:
152 STRE s1 0.96000 1 2 O-H
153 STRE s2 0.96000 1 3 O-H
154 Bends:
155 BEND b1 109.50000 2 1 3 H-O-H
156
157 SymmMolecularCoor Parameters:
158 change_coordinates = no
159 transform_hessian = yes
160 max_kappa2 = 10.000000
161
162 GaussianBasisSet:
163 nbasis = 7
164 nshell = 4
165 nprim = 12
166 name = "STO-3G"
167 Natural Population Analysis:
168 n atom charge ne(S) ne(P)
169 1 O -0.404502 3.732558 4.671944
170 2 H 0.202251 0.797749
171 3 H 0.202251 0.797749
172
173 SCF Parameters:
174 maxiter = 40
175 density_reset_frequency = 10
176 level_shift = 0.000000
177
178 CLSCF Parameters:
179 charge = 0.0000000000
180 ndocc = 5
181 docc = [ 3 0 1 1 ]
182
183 The following keywords in "clscf_h2ohfsto3gc2v.in" were ignored:
184 mpqc:mole:guess_wavefunction:multiplicity
185 mpqc:mole:multiplicity
186
187 CPU Wall
188mpqc: 0.23 0.25
189 NAO: 0.01 0.01
190 calc: 0.05 0.06
191 compute gradient: 0.04 0.04
192 nuc rep: 0.00 0.00
193 one electron gradient: 0.00 0.01
194 overlap gradient: 0.01 0.00
195 two electron gradient: 0.03 0.03
196 contribution: 0.01 0.01
197 start thread: 0.01 0.00
198 stop thread: 0.00 0.00
199 setup: 0.02 0.02
200 vector: 0.01 0.02
201 density: 0.00 0.00
202 evals: 0.00 0.00
203 extrap: 0.00 0.00
204 fock: 0.00 0.01
205 accum: 0.00 0.00
206 ao_gmat: 0.00 0.00
207 start thread: 0.00 0.00
208 stop thread: 0.00 0.00
209 init pmax: 0.00 0.00
210 local data: 0.00 0.00
211 setup: 0.00 0.00
212 sum: 0.00 0.00
213 symm: 0.00 0.00
214 input: 0.17 0.18
215 vector: 0.03 0.04
216 density: 0.01 0.00
217 evals: 0.01 0.00
218 extrap: 0.00 0.01
219 fock: 0.01 0.03
220 accum: 0.00 0.00
221 ao_gmat: 0.00 0.01
222 start thread: 0.00 0.00
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.00 0.01
227 sum: 0.00 0.00
228 symm: 0.01 0.01
229
230 End Time: Sat Apr 6 13:15:28 2002
231
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