source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2oscf6311ppgssc2vt1can.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: 8.4 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 14:15:49 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/6-311PPgSS.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 = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using canonical orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 10 2 6 5
71 WARNING: 13 basis functions discarded.
72 Maximum orthogonalization residual = 6.20016
73 Minimum orthogonalization residual = 0.375606
74 The number of electrons in the projected density = 9.90103
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2oscf6311ppgssc2vt1can
84 restart_file = orthog_h2oscf6311ppgssc2vt1can.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 277872 bytes
98 integral cache = 31711472 bytes
99 nuclear repulsion energy = 9.2104861547
100
101 150627 integrals
102 iter 1 energy = -75.5025948311 delta = 7.08586e-02
103 150927 integrals
104 iter 2 energy = -75.7092599097 delta = 1.68839e-02
105 150911 integrals
106 iter 3 energy = -75.7233661931 delta = 4.23066e-03
107 150928 integrals
108 iter 4 energy = -75.7246454531 delta = 1.10644e-03
109 150917 integrals
110 iter 5 energy = -75.7247784511 delta = 4.94885e-04
111 150928 integrals
112 iter 6 energy = -75.7247823789 delta = 4.83441e-05
113 150896 integrals
114 iter 7 energy = -75.7247826645 delta = 2.05415e-05
115 150852 integrals
116 iter 8 energy = -75.7247826936 delta = 7.62510e-06
117 150928 integrals
118 iter 9 energy = -75.7247827034 delta = 9.14919e-07
119 150911 integrals
120 iter 10 energy = -75.7247827034 delta = 1.05050e-07
121 150928 integrals
122 iter 11 energy = -75.7247827034 delta = 3.91175e-08
123
124 HOMO is 1 B2 = -0.559438
125 LUMO is 4 A1 = 0.131263
126
127 total scf energy = -75.7247827034
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 O -0.0000000000 0.0000000000 0.1775051210
133 2 H 0.1286567933 0.0000000000 -0.0887525605
134 3 H -0.1286567933 -0.0000000000 -0.0887525605
135
136 Value of the MolecularEnergy: -75.7247827034
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.1659029817
141 2 0.1460774219
142
143 Function Parameters:
144 value_accuracy = 7.869135e-09 (1.000000e-08) (computed)
145 gradient_accuracy = 7.869135e-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 = c2v
166 unit = "angstrom"
167 { n atoms geometry }={
168 1 O [ 0.0000000000 0.0000000000 0.3700000000]
169 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
170 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
171 }
172 )
173 Atomic Masses:
174 15.99491 1.00783 1.00783
175
176 Bonds:
177 STRE s1 0.95441 1 2 O-H
178 STRE s2 0.95441 1 3 O-H
179 Bends:
180 BEND b1 109.62251 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 = 36
189 nshell = 16
190 nprim = 27
191 name = "6-311++G**"
192 Natural Population Analysis:
193 n atom charge ne(S) ne(P) ne(D)
194 1 O -0.918531 3.639279 5.272756 0.006496
195 2 H 0.459265 0.529129 0.011606
196 3 H 0.459265 0.529129 0.011606
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 = [ 3 0 1 1 ]
207
208 The following keywords in "orthog_h2oscf6311ppgssc2vt1can.in" were ignored:
209 mpqc:mole:guess_wavefunction:multiplicity
210 mpqc:mole:multiplicity
211
212 CPU Wall
213mpqc: 1.02 1.02
214 NAO: 0.04 0.04
215 calc: 0.77 0.78
216 compute gradient: 0.31 0.34
217 nuc rep: 0.00 0.00
218 one electron gradient: 0.03 0.03
219 overlap gradient: 0.02 0.01
220 two electron gradient: 0.26 0.29
221 contribution: 0.14 0.17
222 start thread: 0.14 0.14
223 stop thread: 0.00 0.03
224 setup: 0.12 0.12
225 vector: 0.46 0.44
226 density: 0.00 0.00
227 evals: 0.00 0.01
228 extrap: 0.02 0.02
229 fock: 0.42 0.38
230 accum: 0.00 0.00
231 ao_gmat: 0.25 0.25
232 start thread: 0.24 0.23
233 stop thread: 0.00 0.01
234 init pmax: 0.00 0.00
235 local data: 0.02 0.00
236 setup: 0.07 0.05
237 sum: 0.00 0.00
238 symm: 0.08 0.06
239 input: 0.20 0.20
240 vector: 0.05 0.04
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.01 0.01
244 fock: 0.03 0.02
245 accum: 0.00 0.00
246 ao_gmat: 0.01 0.01
247 start thread: 0.00 0.00
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.00 0.01
252 sum: 0.00 0.00
253 symm: 0.02 0.01
254
255 End Time: Sat Apr 6 14:15:50 2002
256
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