source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohf6311gssc1.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: 8.3 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 13:12:58 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/6-311gSS.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 = 30
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = clscf_h2ohf6311gssc1
39 restart_file = clscf_h2ohf6311gssc1.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 = 260598 bytes
53 integral cache = 31731962 bytes
54 Projecting guess wavefunction into the present basis set
55
56 SCF::compute: energy accuracy = 1.0000000e-06
57
58 integral intermediate storage = 31876 bytes
59 integral cache = 31967676 bytes
60 Starting from core Hamiltonian guess
61
62 Using symmetric orthogonalization.
63 n(SO): 7
64 Maximum orthogonalization residual = 1.9104
65 Minimum orthogonalization residual = 0.344888
66 nuclear repulsion energy = 9.1571164588
67
68 733 integrals
69 iter 1 energy = -74.6468200575 delta = 7.47196e-01
70 733 integrals
71 iter 2 energy = -74.9403205745 delta = 2.23216e-01
72 733 integrals
73 iter 3 energy = -74.9595428818 delta = 6.69340e-02
74 733 integrals
75 iter 4 energy = -74.9606520926 delta = 2.02576e-02
76 733 integrals
77 iter 5 energy = -74.9607020706 delta = 4.09811e-03
78 733 integrals
79 iter 6 energy = -74.9607024821 delta = 3.66040e-04
80 733 integrals
81 iter 7 energy = -74.9607024827 delta = 1.47732e-05
82
83 HOMO is 5 A = -0.386942
84 LUMO is 6 A = 0.592900
85
86 total scf energy = -74.9607024827
87
88 Projecting the guess density.
89
90 The number of electrons in the guess density = 10
91 Using symmetric orthogonalization.
92 n(SO): 30
93 Maximum orthogonalization residual = 4.46641
94 Minimum orthogonalization residual = 0.0188915
95 The number of electrons in the projected density = 9.99139
96
97 nuclear repulsion energy = 9.1571164588
98
99 127194 integrals
100 iter 1 energy = -75.7283928106 delta = 9.87360e-02
101 127292 integrals
102 iter 2 energy = -76.0314750633 delta = 3.60005e-02
103 127291 integrals
104 iter 3 energy = -76.0437203673 delta = 6.49018e-03
105 127292 integrals
106 iter 4 energy = -76.0452918417 delta = 2.49056e-03
107 127291 integrals
108 iter 5 energy = -76.0456219144 delta = 9.38963e-04
109 127291 integrals
110 iter 6 energy = -76.0456765911 delta = 5.91379e-04
111 127292 integrals
112 iter 7 energy = -76.0456769437 delta = 3.76481e-05
113 127292 integrals
114 iter 8 energy = -76.0456769851 delta = 1.26111e-05
115 127291 integrals
116 iter 9 energy = -76.0456769889 delta = 3.98043e-06
117 127292 integrals
118 iter 10 energy = -76.0456769891 delta = 9.59448e-07
119 127291 integrals
120 iter 11 energy = -76.0456769891 delta = 1.56483e-07
121 127292 integrals
122 iter 12 energy = -76.0456769891 delta = 3.11107e-08
123
124 HOMO is 5 A = -0.497601
125 LUMO is 6 A = 0.150997
126
127 total scf energy = -76.0456769891
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 O -0.0000000000 0.0000000000 0.0142374633
133 2 H 0.0231236022 -0.0000000000 -0.0071187317
134 3 H -0.0231236022 -0.0000000000 -0.0071187317
135
136 Value of the MolecularEnergy: -76.0456769891
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0160090370
141 2 0.0314279296
142
143 Function Parameters:
144 value_accuracy = 9.361855e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 9.361855e-07 (1.000000e-06) (computed)
146 hessian_accuracy = 0.000000e+00 (1.000000e-04)
147
148 Molecular Coordinates:
149 IntMolecularCoor Parameters:
150 update_bmat = no
151 scale_bonds = 1.0000000000
152 scale_bends = 1.0000000000
153 scale_tors = 1.0000000000
154 scale_outs = 1.0000000000
155 symmetry_tolerance = 1.000000e-05
156 simple_tolerance = 1.000000e-03
157 coordinate_tolerance = 1.000000e-07
158 have_fixed_values = 0
159 max_update_steps = 100
160 max_update_disp = 0.500000
161 have_fixed_values = 0
162
163 Molecular formula: H2O
164 molecule<Molecule>: (
165 symmetry = c1
166 unit = "angstrom"
167 { n atoms geometry }={
168 1 O [ 0.0000000000 0.0000000000 0.3693729440]
169 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
170 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
171 }
172 )
173 Atomic Masses:
174 15.99491 1.00783 1.00783
175
176 Bonds:
177 STRE s1 0.96000 1 2 O-H
178 STRE s2 0.96000 1 3 O-H
179 Bends:
180 BEND b1 109.50000 2 1 3 H-O-H
181
182 SymmMolecularCoor Parameters:
183 change_coordinates = no
184 transform_hessian = yes
185 max_kappa2 = 10.000000
186
187 GaussianBasisSet:
188 nbasis = 30
189 nshell = 13
190 nprim = 24
191 name = "6-311G**"
192 Natural Population Analysis:
193 n atom charge ne(S) ne(P) ne(D)
194 1 O -0.905149 3.736351 5.161302 0.007496
195 2 H 0.452574 0.544600 0.002825
196 3 H 0.452574 0.544600 0.002825
197
198 SCF Parameters:
199 maxiter = 40
200 density_reset_frequency = 10
201 level_shift = 0.000000
202
203 CLSCF Parameters:
204 charge = 0.0000000000
205 ndocc = 5
206 docc = [ 5 ]
207
208 The following keywords in "clscf_h2ohf6311gssc1.in" were ignored:
209 mpqc:mole:guess_wavefunction:multiplicity
210 mpqc:mole:multiplicity
211
212 CPU Wall
213mpqc: 0.77 0.82
214 NAO: 0.01 0.01
215 calc: 0.61 0.67
216 compute gradient: 0.28 0.32
217 nuc rep: 0.00 0.00
218 one electron gradient: 0.03 0.02
219 overlap gradient: 0.00 0.01
220 two electron gradient: 0.25 0.29
221 contribution: 0.15 0.19
222 start thread: 0.15 0.15
223 stop thread: 0.00 0.04
224 setup: 0.10 0.10
225 vector: 0.33 0.35
226 density: 0.00 0.00
227 evals: 0.02 0.02
228 extrap: 0.02 0.02
229 fock: 0.22 0.24
230 accum: 0.00 0.00
231 ao_gmat: 0.22 0.23
232 start thread: 0.22 0.20
233 stop thread: 0.00 0.02
234 init pmax: 0.00 0.00
235 local data: 0.00 0.00
236 setup: 0.00 0.00
237 sum: 0.00 0.00
238 symm: 0.00 0.00
239 vector: 0.02 0.02
240 density: 0.00 0.00
241 evals: 0.00 0.00
242 extrap: 0.01 0.00
243 fock: 0.00 0.01
244 accum: 0.00 0.00
245 ao_gmat: 0.00 0.01
246 start thread: 0.00 0.00
247 stop thread: 0.00 0.00
248 init pmax: 0.00 0.00
249 local data: 0.00 0.00
250 setup: 0.00 0.00
251 sum: 0.00 0.00
252 symm: 0.00 0.00
253 input: 0.14 0.14
254
255 End Time: Sat Apr 6 13:12:59 2002
256
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