source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohfsto3gc1.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: 7.2 KB
RevLine 
[0b990d]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 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_h2ohfsto3gc1
39 restart_file = clscf_h2ohfsto3gc1.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 integral intermediate storage = 31876 bytes
53 integral cache = 31967676 bytes
54 Using symmetric orthogonalization.
55 n(SO): 7
56 Maximum orthogonalization residual = 1.9104
57 Minimum orthogonalization residual = 0.344888
58 Using symmetric orthogonalization.
59 n(SO): 7
60 Maximum orthogonalization residual = 1.9104
61 Minimum orthogonalization residual = 0.344888
62 Using guess wavefunction as starting vector
63
64 SCF::compute: energy accuracy = 1.0000000e-06
65
66 integral intermediate storage = 31876 bytes
67 integral cache = 31967676 bytes
68 Starting from core Hamiltonian guess
69
70 nuclear repulsion energy = 9.1571164588
71
72 733 integrals
73 iter 1 energy = -74.6468200575 delta = 7.47196e-01
74 733 integrals
75 iter 2 energy = -74.9403205745 delta = 2.23216e-01
76 733 integrals
77 iter 3 energy = -74.9595428818 delta = 6.69340e-02
78 733 integrals
79 iter 4 energy = -74.9606520926 delta = 2.02576e-02
80 733 integrals
81 iter 5 energy = -74.9607020706 delta = 4.09811e-03
82 733 integrals
83 iter 6 energy = -74.9607024821 delta = 3.66040e-04
84 733 integrals
85 iter 7 energy = -74.9607024827 delta = 1.47732e-05
86
87 HOMO is 5 A = -0.386942
88 LUMO is 6 A = 0.592900
89
90 total scf energy = -74.9607024827
91
92 nuclear repulsion energy = 9.1571164588
93
94 733 integrals
95 iter 1 energy = -74.9607024827 delta = 7.72168e-01
96 733 integrals
97 iter 2 energy = -74.9607024827 delta = 6.14966e-10
98
99 HOMO is 5 A = -0.386942
100 LUMO is 6 A = 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 -0.0729842490
108 2 H -0.0120904564 0.0000000000 0.0364921245
109 3 H 0.0120904564 0.0000000000 0.0364921245
110
111 Value of the MolecularEnergy: -74.9607024827
112
113
114 Gradient of the MolecularEnergy:
115 1 0.0601402095
116 2 0.0033737908
117
118 Function Parameters:
119 value_accuracy = 9.286122e-11 (1.000000e-08) (computed)
120 gradient_accuracy = 9.286122e-09 (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 = c1
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 = [ 5 ]
182
183 The following keywords in "clscf_h2ohfsto3gc1.in" were ignored:
184 mpqc:mole:guess_wavefunction:multiplicity
185 mpqc:mole:multiplicity
186
187 CPU Wall
188mpqc: 0.22 0.21
189 NAO: 0.01 0.00
190 calc: 0.08 0.07
191 compute gradient: 0.03 0.03
192 nuc rep: 0.00 0.00
193 one electron gradient: 0.00 0.00
194 overlap gradient: 0.00 0.00
195 two electron gradient: 0.03 0.03
196 contribution: 0.01 0.01
197 start thread: 0.01 0.01
198 stop thread: 0.00 0.00
199 setup: 0.02 0.02
200 vector: 0.05 0.04
201 density: 0.00 0.00
202 evals: 0.01 0.00
203 extrap: 0.00 0.00
204 fock: 0.00 0.00
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 vector: 0.03 0.02
215 density: 0.00 0.00
216 evals: 0.00 0.00
217 extrap: 0.01 0.00
218 fock: 0.01 0.01
219 accum: 0.00 0.00
220 ao_gmat: 0.01 0.01
221 start thread: 0.01 0.00
222 stop thread: 0.00 0.00
223 init pmax: 0.00 0.00
224 local data: 0.00 0.00
225 setup: 0.00 0.00
226 sum: 0.00 0.00
227 symm: 0.00 0.00
228 input: 0.13 0.13
229
230 End Time: Sat Apr 6 13:15:27 2002
231
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