source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1sym.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: 9.6 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 14:14:53 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 WARNING: 13 basis functions ignored in symmetric orthogonalization.
69 Using symmetric orthogonalization.
70 n(SO): 17 2 11 6
71 Maximum orthogonalization residual = 6.20016
72 Minimum orthogonalization residual = 0.375606
73 The number of electrons in the projected density = 9.90103
74
75 docc = [ 3 0 1 1 ]
76 nbasis = 36
77
78 Molecular formula H2O
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = orthog_h2ohfs6311ppgssc2vt1sym
83 restart_file = orthog_h2ohfs6311ppgssc2vt1sym.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94 SCF::compute: energy accuracy = 1.0000000e-08
95
96 Initializing ShellExtent
97 nshell = 16
98 ncell = 238144
99 ave nsh/cell = 1.59663
100 max nsh/cell = 16
101 integral intermediate storage = 277872 bytes
102 integral cache = 31711472 bytes
103 nuclear repulsion energy = 9.2104861547
104
105 Total integration points = 4049
106 Integrated electron density error = -0.000254178287
107 iter 1 energy = -74.7053094644 delta = 7.08586e-02
108 Total integration points = 11317
109 Integrated electron density error = -0.000047641364
110 iter 2 energy = -74.9581252015 delta = 2.86644e-02
111 Total integration points = 11317
112 Integrated electron density error = -0.000033976833
113 iter 3 energy = -74.9479627376 delta = 7.50925e-03
114 Total integration points = 11317
115 Integrated electron density error = -0.000039133224
116 iter 4 energy = -74.9700456820 delta = 4.01921e-03
117 Total integration points = 46071
118 Integrated electron density error = 0.000000642853
119 iter 5 energy = -74.9701723165 delta = 2.99011e-04
120 Total integration points = 46071
121 Integrated electron density error = 0.000000640593
122 iter 6 energy = -74.9701827864 delta = 9.04635e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000645284
125 iter 7 energy = -74.9701827949 delta = 2.81401e-06
126 Total integration points = 46071
127 Integrated electron density error = 0.000000645293
128 iter 8 energy = -74.9701827952 delta = 3.78645e-07
129 Total integration points = 46071
130 Integrated electron density error = 0.000000645321
131 iter 9 energy = -74.9701827951 delta = 1.66330e-08
132
133 HOMO is 1 B2 = -0.259152
134 LUMO is 4 A1 = -0.000000
135
136 total scf energy = -74.9701827951
137
138 SCF::compute: gradient accuracy = 1.0000000e-06
139
140 Initializing ShellExtent
141 nshell = 16
142 ncell = 238144
143 ave nsh/cell = 1.59663
144 max nsh/cell = 16
145 Total integration points = 46071
146 Integrated electron density error = 0.000000633074
147 Total Gradient:
148 1 O -0.0000000000 0.0000000000 0.1152970874
149 2 H 0.0807868443 0.0000000000 -0.0576485437
150 3 H -0.0807868443 -0.0000000000 -0.0576485437
151
152 Value of the MolecularEnergy: -74.9701827951
153
154
155 Gradient of the MolecularEnergy:
156 1 -0.1072024494
157 2 0.0905967072
158
159 Closed Shell Kohn-Sham (CLKS) Parameters:
160 Function Parameters:
161 value_accuracy = 1.632534e-09 (1.000000e-08) (computed)
162 gradient_accuracy = 1.632534e-07 (1.000000e-06) (computed)
163 hessian_accuracy = 0.000000e+00 (1.000000e-04)
164
165 Molecular Coordinates:
166 IntMolecularCoor Parameters:
167 update_bmat = no
168 scale_bonds = 1.0000000000
169 scale_bends = 1.0000000000
170 scale_tors = 1.0000000000
171 scale_outs = 1.0000000000
172 symmetry_tolerance = 1.000000e-05
173 simple_tolerance = 1.000000e-03
174 coordinate_tolerance = 1.000000e-07
175 have_fixed_values = 0
176 max_update_steps = 100
177 max_update_disp = 0.500000
178 have_fixed_values = 0
179
180 Molecular formula: H2O
181 molecule<Molecule>: (
182 symmetry = c2v
183 unit = "angstrom"
184 { n atoms geometry }={
185 1 O [ 0.0000000000 0.0000000000 0.3700000000]
186 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
187 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
188 }
189 )
190 Atomic Masses:
191 15.99491 1.00783 1.00783
192
193 Bonds:
194 STRE s1 0.95441 1 2 O-H
195 STRE s2 0.95441 1 3 O-H
196 Bends:
197 BEND b1 109.62251 2 1 3 H-O-H
198
199 SymmMolecularCoor Parameters:
200 change_coordinates = no
201 transform_hessian = yes
202 max_kappa2 = 10.000000
203
204 GaussianBasisSet:
205 nbasis = 36
206 nshell = 16
207 nprim = 27
208 name = "6-311++G**"
209 Natural Population Analysis:
210 n atom charge ne(S) ne(P) ne(D)
211 1 O -0.938207 3.637651 5.294375 0.006181
212 2 H 0.469103 0.520106 0.010791
213 3 H 0.469103 0.520106 0.010791
214
215 SCF Parameters:
216 maxiter = 40
217 density_reset_frequency = 10
218 level_shift = 0.000000
219
220 CLSCF Parameters:
221 charge = 0.0000000000
222 ndocc = 5
223 docc = [ 3 0 1 1 ]
224
225 Functional:
226 Standard Density Functional: HFS
227 Sum of Functionals:
228 +1.0000000000000000
229 Object of type SlaterXFunctional
230 Integrator:
231 RadialAngularIntegrator:
232 Pruned fine grid employed
233 The following keywords in "orthog_h2ohfs6311ppgssc2vt1sym.in" were ignored:
234 mpqc:mole:guess_wavefunction:multiplicity
235 mpqc:mole:multiplicity
236
237 CPU Wall
238mpqc: 9.25 10.04
239 NAO: 0.04 0.04
240 calc: 9.01 9.80
241 compute gradient: 3.68 4.08
242 nuc rep: 0.00 0.00
243 one electron gradient: 0.03 0.03
244 overlap gradient: 0.01 0.01
245 two electron gradient: 3.64 4.04
246 grad: 3.64 4.04
247 integrate: 2.40 2.77
248 two-body: 0.27 0.29
249 contribution: 0.14 0.17
250 start thread: 0.13 0.14
251 stop thread: 0.00 0.03
252 setup: 0.13 0.13
253 vector: 5.33 5.71
254 density: 0.01 0.00
255 evals: 0.02 0.01
256 extrap: 0.01 0.02
257 fock: 4.30 4.69
258 accum: 0.00 0.00
259 init pmax: 0.00 0.00
260 integrate: 3.94 4.27
261 local data: 0.00 0.00
262 setup: 0.04 0.04
263 start thread: 0.20 0.20
264 stop thread: 0.00 0.02
265 sum: 0.00 0.00
266 symm: 0.04 0.05
267 input: 0.20 0.20
268 vector: 0.04 0.04
269 density: 0.00 0.00
270 evals: 0.01 0.00
271 extrap: 0.01 0.01
272 fock: 0.00 0.02
273 accum: 0.00 0.00
274 ao_gmat: 0.00 0.01
275 start thread: 0.00 0.00
276 stop thread: 0.00 0.00
277 init pmax: 0.00 0.00
278 local data: 0.00 0.00
279 setup: 0.00 0.01
280 sum: 0.00 0.00
281 symm: 0.00 0.01
282
283 End Time: Sat Apr 6 14:15:03 2002
284
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