source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt0can.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 14:14:01 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 Maximum orthogonalization residual = 6.20016
71 Minimum orthogonalization residual = 0.00374859
72 The number of electrons in the projected density = 9.99429
73
74 docc = [ 3 0 1 1 ]
75 nbasis = 36
76
77 Molecular formula H2O
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = orthog_h2ohfs6311ppgssc2vt0can
82 restart_file = orthog_h2ohfs6311ppgssc2vt0can.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 Initializing ShellExtent
96 nshell = 16
97 ncell = 238144
98 ave nsh/cell = 1.59663
99 max nsh/cell = 16
100 integral intermediate storage = 277872 bytes
101 integral cache = 31711472 bytes
102 nuclear repulsion energy = 9.2104861547
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000267144701
106 iter 1 energy = -74.8478912016 delta = 8.44091e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000048424367
109 iter 2 energy = -75.1712695245 delta = 4.14631e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000019543903
112 iter 3 energy = -75.0595709439 delta = 2.26075e-02
113 Total integration points = 11317
114 Integrated electron density error = -0.000021802937
115 iter 4 energy = -75.2296219231 delta = 1.11615e-02
116 Total integration points = 24639
117 Integrated electron density error = -0.000010523223
118 iter 5 energy = -75.2343839109 delta = 2.55866e-03
119 Total integration points = 46071
120 Integrated electron density error = 0.000000557212
121 iter 6 energy = -75.2343872212 delta = 1.00263e-04
122 Total integration points = 46071
123 Integrated electron density error = 0.000000557301
124 iter 7 energy = -75.2343873532 delta = 1.67711e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000557179
127 iter 8 energy = -75.2343873532 delta = 1.08831e-06
128 Total integration points = 46071
129 Integrated electron density error = 0.000000557189
130 iter 9 energy = -75.2343873535 delta = 6.50872e-07
131 Total integration points = 46071
132 Integrated electron density error = 0.000000557193
133 iter 10 energy = -75.2343873535 delta = 9.41650e-08
134
135 HOMO is 1 B2 = -0.222867
136 LUMO is 4 A1 = -0.009827
137
138 total scf energy = -75.2343873535
139
140 SCF::compute: gradient accuracy = 1.0000000e-06
141
142 Initializing ShellExtent
143 nshell = 16
144 ncell = 238144
145 ave nsh/cell = 1.59663
146 max nsh/cell = 16
147 Total integration points = 46071
148 Integrated electron density error = 0.000000553934
149 Total Gradient:
150 1 O -0.0000000000 0.0000000000 -0.0392186830
151 2 H -0.0200427643 0.0000000000 0.0196093415
152 3 H 0.0200427643 -0.0000000000 0.0196093415
153
154 Value of the MolecularEnergy: -75.2343873535
155
156
157 Gradient of the MolecularEnergy:
158 1 0.0349716318
159 2 -0.0193535839
160
161 Closed Shell Kohn-Sham (CLKS) Parameters:
162 Function Parameters:
163 value_accuracy = 4.101877e-09 (1.000000e-08) (computed)
164 gradient_accuracy = 4.101877e-07 (1.000000e-06) (computed)
165 hessian_accuracy = 0.000000e+00 (1.000000e-04)
166
167 Molecular Coordinates:
168 IntMolecularCoor Parameters:
169 update_bmat = no
170 scale_bonds = 1.0000000000
171 scale_bends = 1.0000000000
172 scale_tors = 1.0000000000
173 scale_outs = 1.0000000000
174 symmetry_tolerance = 1.000000e-05
175 simple_tolerance = 1.000000e-03
176 coordinate_tolerance = 1.000000e-07
177 have_fixed_values = 0
178 max_update_steps = 100
179 max_update_disp = 0.500000
180 have_fixed_values = 0
181
182 Molecular formula: H2O
183 molecule<Molecule>: (
184 symmetry = c2v
185 unit = "angstrom"
186 { n atoms geometry }={
187 1 O [ 0.0000000000 0.0000000000 0.3700000000]
188 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
189 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
190 }
191 )
192 Atomic Masses:
193 15.99491 1.00783 1.00783
194
195 Bonds:
196 STRE s1 0.95441 1 2 O-H
197 STRE s2 0.95441 1 3 O-H
198 Bends:
199 BEND b1 109.62251 2 1 3 H-O-H
200
201 SymmMolecularCoor Parameters:
202 change_coordinates = no
203 transform_hessian = yes
204 max_kappa2 = 10.000000
205
206 GaussianBasisSet:
207 nbasis = 36
208 nshell = 16
209 nprim = 27
210 name = "6-311++G**"
211 Natural Population Analysis:
212 n atom charge ne(S) ne(P) ne(D)
213 1 O -0.945222 3.732582 5.206248 0.006393
214 2 H 0.472611 0.524208 0.003181
215 3 H 0.472611 0.524208 0.003181
216
217 SCF Parameters:
218 maxiter = 40
219 density_reset_frequency = 10
220 level_shift = 0.000000
221
222 CLSCF Parameters:
223 charge = 0.0000000000
224 ndocc = 5
225 docc = [ 3 0 1 1 ]
226
227 Functional:
228 Standard Density Functional: HFS
229 Sum of Functionals:
230 +1.0000000000000000
231 Object of type SlaterXFunctional
232 Integrator:
233 RadialAngularIntegrator:
234 Pruned fine grid employed
235 The following keywords in "orthog_h2ohfs6311ppgssc2vt0can.in" were ignored:
236 mpqc:mole:guess_wavefunction:multiplicity
237 mpqc:mole:multiplicity
238
239 CPU Wall
240mpqc: 9.81 10.48
241 NAO: 0.04 0.04
242 calc: 9.57 10.23
243 compute gradient: 3.78 4.06
244 nuc rep: 0.00 0.00
245 one electron gradient: 0.03 0.03
246 overlap gradient: 0.01 0.01
247 two electron gradient: 3.74 4.02
248 grad: 3.74 4.02
249 integrate: 2.51 2.76
250 two-body: 0.27 0.29
251 contribution: 0.14 0.17
252 start thread: 0.14 0.14
253 stop thread: 0.00 0.03
254 setup: 0.13 0.13
255 vector: 5.79 6.17
256 density: 0.01 0.00
257 evals: 0.00 0.01
258 extrap: 0.03 0.02
259 fock: 4.76 5.14
260 accum: 0.00 0.00
261 init pmax: 0.00 0.00
262 integrate: 4.33 4.66
263 local data: 0.00 0.00
264 setup: 0.07 0.05
265 start thread: 0.20 0.22
266 stop thread: 0.01 0.02
267 sum: 0.00 0.00
268 symm: 0.07 0.06
269 input: 0.19 0.20
270 vector: 0.04 0.04
271 density: 0.01 0.00
272 evals: 0.01 0.00
273 extrap: 0.00 0.01
274 fock: 0.00 0.02
275 accum: 0.00 0.00
276 ao_gmat: 0.00 0.01
277 start thread: 0.00 0.00
278 stop thread: 0.00 0.00
279 init pmax: 0.00 0.00
280 local data: 0.00 0.00
281 setup: 0.00 0.01
282 sum: 0.00 0.00
283 symm: 0.00 0.01
284
285 End Time: Sat Apr 6 14:14:11 2002
286
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