source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/symm3_h2orot_c2v_scfsto3gauto.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: 7.6 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: Sun Apr 7 06:10:20 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 Molecule: setting point group to c2v
15
16 IntCoorGen: generated 3 coordinates.
17 Forming optimization coordinates:
18 SymmMolecularCoor::form_variable_coordinates()
19 expected 3 coordinates
20 found 2 variable coordinates
21 found 0 constant coordinates
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
25 CLSCF::init: total charge = 0
26
27 Starting from core Hamiltonian guess
28
29 Using symmetric orthogonalization.
30 n(SO): 4 0 2 1
31 Maximum orthogonalization residual = 2.01098
32 Minimum orthogonalization residual = 0.303344
33 docc = [ 3 0 1 1 ]
34 nbasis = 7
35
36 CLSCF::init: total charge = 0
37
38 Using symmetric orthogonalization.
39 n(SO): 4 0 2 1
40 Maximum orthogonalization residual = 2.01098
41 Minimum orthogonalization residual = 0.303344
42 Using guess wavefunction as starting vector
43
44 SCF::compute: energy accuracy = 1.0000000e-06
45
46 integral intermediate storage = 31876 bytes
47 integral cache = 31967676 bytes
48 nuclear repulsion energy = 9.7993564829
49
50 565 integrals
51 iter 1 energy = -74.6554601634 delta = 7.43717e-01
52 565 integrals
53 iter 2 energy = -74.9260346812 delta = 2.25644e-01
54 565 integrals
55 iter 3 energy = -74.9435796100 delta = 7.01849e-02
56 565 integrals
57 iter 4 energy = -74.9442040946 delta = 1.54058e-02
58 565 integrals
59 iter 5 energy = -74.9442356303 delta = 3.67231e-03
60 565 integrals
61 iter 6 energy = -74.9442358110 delta = 2.68791e-04
62 565 integrals
63 iter 7 energy = -74.9442358110 delta = 1.15346e-06
64
65 HOMO is 1 B2 = -0.396970
66 LUMO is 4 A1 = 0.667686
67
68 total scf energy = -74.9442358110
69
70 docc = [ 3 0 1 1 ]
71 nbasis = 7
72
73 Molecular formula H2O
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = symm3_h2orot_c2v_scfsto3gauto
78 restart_file = symm3_h2orot_c2v_scfsto3gauto.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89 SCF::compute: energy accuracy = 1.0000000e-08
90
91 integral intermediate storage = 31876 bytes
92 integral cache = 31967676 bytes
93 nuclear repulsion energy = 9.7993564829
94
95 565 integrals
96 iter 1 energy = -74.9442358110 delta = 7.72943e-01
97 565 integrals
98 iter 2 energy = -74.9442358110 delta = 2.20676e-10
99
100 HOMO is 1 B2 = -0.396970
101 LUMO is 4 A1 = 0.667686
102
103 total scf energy = -74.9442358110
104
105 SCF::compute: gradient accuracy = 1.0000000e-06
106
107 Total Gradient:
108 1 O 0.0000000000 0.0000000000 -0.1719799668
109 2 H -0.0748702620 0.0748702620 0.0859899834
110 3 H 0.0748702620 -0.0748702620 0.0859899834
111
112 Value of the MolecularEnergy: -74.9442358110
113
114
115 Gradient of the MolecularEnergy:
116 1 0.1474394121
117 2 -0.1244081897
118
119 Function Parameters:
120 value_accuracy = 5.963867e-11 (1.000000e-08) (computed)
121 gradient_accuracy = 5.963867e-09 (1.000000e-06) (computed)
122 hessian_accuracy = 0.000000e+00 (1.000000e-04)
123
124 Molecular Coordinates:
125 IntMolecularCoor Parameters:
126 update_bmat = no
127 scale_bonds = 1.0000000000
128 scale_bends = 1.0000000000
129 scale_tors = 1.0000000000
130 scale_outs = 1.0000000000
131 symmetry_tolerance = 1.000000e-05
132 simple_tolerance = 1.000000e-03
133 coordinate_tolerance = 1.000000e-07
134 have_fixed_values = 0
135 max_update_steps = 100
136 max_update_disp = 0.500000
137 have_fixed_values = 0
138
139 Molecular formula: H2O
140 molecule<Molecule>: (
141 symmetry = c2v
142 symmetry_frame = [
143 [ 0.7071067811865476 0.7071067811865476 0.0000000000000000]
144 [ -0.7071067811865476 0.7071067811865476 0.0000000000000000]
145 [ 0.0000000000000000 -0.0000000000000000 1.0000000000000000]]
146 unit = "angstrom"
147 { n atoms geometry }={
148 1 O [ 0.0000000000 0.0000000000 0.0620074889]
149 2 H [ 0.5000000000 -0.5000000000 -0.4920519211]
150 3 H [ -0.5000000000 0.5000000000 -0.4920519211]
151 }
152 )
153 Atomic Masses:
154 15.99491 1.00783 1.00783
155
156 Bonds:
157 STRE s1 0.89832 1 2 O-H
158 STRE s2 0.89832 1 3 O-H
159 Bends:
160 BEND b1 103.83846 2 1 3 H-O-H
161
162 SymmMolecularCoor Parameters:
163 change_coordinates = no
164 transform_hessian = yes
165 max_kappa2 = 10.000000
166
167 GaussianBasisSet:
168 nbasis = 7
169 nshell = 4
170 nprim = 12
171 name = "STO-3G"
172 Natural Population Analysis:
173 n atom charge ne(S) ne(P)
174 1 O -0.436192 3.699952 4.736240
175 2 H 0.218096 0.781904
176 3 H 0.218096 0.781904
177
178 SCF Parameters:
179 maxiter = 40
180 density_reset_frequency = 10
181 level_shift = 0.000000
182
183 CLSCF Parameters:
184 charge = 0.0000000000
185 ndocc = 5
186 docc = [ 3 0 1 1 ]
187
188 The following keywords in "symm3_h2orot_c2v_scfsto3gauto.in" were ignored:
189 mpqc:mole:guess_wavefunction:multiplicity
190 mpqc:mole:multiplicity
191
192 CPU Wall
193mpqc: 0.44 0.49
194 NAO: 0.01 0.01
195 calc: 0.26 0.30
196 compute gradient: 0.04 0.04
197 nuc rep: 0.00 0.00
198 one electron gradient: 0.01 0.01
199 overlap gradient: 0.00 0.00
200 two electron gradient: 0.03 0.03
201 contribution: 0.01 0.01
202 start thread: 0.00 0.00
203 stop thread: 0.00 0.00
204 setup: 0.02 0.02
205 vector: 0.01 0.02
206 density: 0.00 0.00
207 evals: 0.00 0.00
208 extrap: 0.00 0.00
209 fock: 0.00 0.01
210 accum: 0.00 0.00
211 ao_gmat: 0.00 0.01
212 start thread: 0.00 0.00
213 stop thread: 0.00 0.00
214 init pmax: 0.00 0.00
215 local data: 0.00 0.00
216 setup: 0.00 0.00
217 sum: 0.00 0.00
218 symm: 0.00 0.00
219 input: 0.17 0.19
220 vector: 0.03 0.05
221 density: 0.00 0.00
222 evals: 0.00 0.00
223 extrap: 0.00 0.01
224 fock: 0.03 0.03
225 accum: 0.00 0.00
226 ao_gmat: 0.00 0.01
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.01 0.01
232 sum: 0.00 0.00
233 symm: 0.01 0.01
234
235 End Time: Sun Apr 7 06:10:20 2002
236
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