source: ThirdParty/mpqc_open/src/bin/mpqc/validate/H2OINPUTS/h2o_scfsto3gc2.out

Candidate_v1.6.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 6.3 KB
RevLine 
[398fcd]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 13:34:25 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 3
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 2 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 3
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 2 B = -0.386942
65 LUMO is 4 A = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 2 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = h2o_scfsto3gc2
77 restart_file = h2o_scfsto3gc2.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = no
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-06
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 = 1.42038e-09
98
99 HOMO is 2 B = -0.386942
100 LUMO is 4 A = 0.592900
101
102 total scf energy = -74.9607024827
103
104 Value of the MolecularEnergy: -74.9607024827
105
106 Function Parameters:
107 value_accuracy = 3.528176e-10 (1.000000e-06) (computed)
108 gradient_accuracy = 0.000000e+00 (1.000000e-06)
109 hessian_accuracy = 0.000000e+00 (1.000000e-04)
110
111 Molecular Coordinates:
112 IntMolecularCoor Parameters:
113 update_bmat = no
114 scale_bonds = 1
115 scale_bends = 1
116 scale_tors = 1
117 scale_outs = 1
118 symmetry_tolerance = 1.000000e-05
119 simple_tolerance = 1.000000e-03
120 coordinate_tolerance = 1.000000e-07
121 have_fixed_values = 0
122 max_update_steps = 100
123 max_update_disp = 0.500000
124 have_fixed_values = 0
125
126 Molecular formula: H2O
127 molecule<Molecule>: (
128 symmetry = c2
129 unit = "angstrom"
130 { n atoms geometry }={
131 1 O [ 0.0000000000 0.0000000000 0.3693729440]
132 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
133 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
134 }
135 )
136 Atomic Masses:
137 15.99491 1.00783 1.00783
138
139 Bonds:
140 STRE s1 0.96000 1 2 O-H
141 STRE s2 0.96000 1 3 O-H
142 Bends:
143 BEND b1 109.50000 2 1 3 H-O-H
144
145 SymmMolecularCoor Parameters:
146 change_coordinates = no
147 transform_hessian = yes
148 max_kappa2 = 10.000000
149
150 GaussianBasisSet:
151 nbasis = 7
152 nshell = 4
153 nprim = 12
154 name = "STO-3G"
155 Natural Population Analysis:
156 n atom charge ne(S) ne(P)
157 1 O -0.404502 3.732558 4.671944
158 2 H 0.202251 0.797749
159 3 H 0.202251 0.797749
160
161 SCF Parameters:
162 maxiter = 40
163 density_reset_frequency = 10
164 level_shift = 0.000000
165
166 CLSCF Parameters:
167 charge = 0
168 ndocc = 5
169 docc = [ 3 2 ]
170
171 The following keywords in "h2o_scfsto3gc2.in" were ignored:
172 mpqc:mole:guess_wavefunction:multiplicity
173 mpqc:mole:multiplicity
174
175 CPU Wall
176mpqc: 0.19 0.20
177 NAO: 0.01 0.01
178 calc: 0.02 0.02
179 vector: 0.02 0.02
180 density: 0.00 0.00
181 evals: 0.01 0.00
182 extrap: 0.00 0.00
183 fock: 0.00 0.01
184 accum: 0.00 0.00
185 ao_gmat: 0.00 0.00
186 start thread: 0.00 0.00
187 stop thread: 0.00 0.00
188 init pmax: 0.00 0.00
189 local data: 0.00 0.00
190 setup: 0.00 0.00
191 sum: 0.00 0.00
192 symm: 0.00 0.00
193 input: 0.16 0.17
194 vector: 0.03 0.03
195 density: 0.00 0.00
196 evals: 0.01 0.00
197 extrap: 0.01 0.00
198 fock: 0.00 0.02
199 accum: 0.00 0.00
200 ao_gmat: 0.00 0.01
201 start thread: 0.00 0.00
202 stop thread: 0.00 0.00
203 init pmax: 0.00 0.00
204 local data: 0.00 0.00
205 setup: 0.00 0.00
206 sum: 0.00 0.00
207 symm: 0.00 0.01
208
209 End Time: Sat Apr 6 13:34:25 2002
210
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