source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_h2ohfs631gsauto.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: 9.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n66
7 Start Time: Sun Jan 9 18:52:25 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 Molecule: setting point group to c2v
18
19 IntCoorGen: generated 3 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 3 coordinates
23 found 2 variable coordinates
24 found 0 constant coordinates
25 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
26 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
28 CLSCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(basis): 4 0 1 2
34 Maximum orthogonalization residual = 1.9401
35 Minimum orthogonalization residual = 0.335821
36 docc = [ 3 0 1 1 ]
37 nbasis = 7
38
39 CLSCF::init: total charge = 0
40
41 Projecting guess wavefunction into the present basis set
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 15938 bytes
46 integral cache = 31983614 bytes
47 nuclear repulsion energy = 9.2885437490
48
49 565 integrals
50 iter 1 energy = -74.6439807399 delta = 7.46941e-01
51 565 integrals
52 iter 2 energy = -74.9412432765 delta = 2.32824e-01
53 565 integrals
54 iter 3 energy = -74.9599518092 delta = 6.74508e-02
55 565 integrals
56 iter 4 energy = -74.9608710669 delta = 1.82905e-02
57 565 integrals
58 iter 5 energy = -74.9609151564 delta = 4.27197e-03
59 565 integrals
60 iter 6 energy = -74.9609153972 delta = 2.89155e-04
61 565 integrals
62 iter 7 energy = -74.9609153978 delta = 1.51827e-05
63
64 HOMO is 1 B1 = -0.391179
65 LUMO is 4 A1 = 0.613802
66
67 total scf energy = -74.9609153978
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 10
72 Using symmetric orthogonalization.
73 n(basis): 10 1 3 5
74 Maximum orthogonalization residual = 4.69553
75 Minimum orthogonalization residual = 0.0219301
76 The number of electrons in the projected density = 9.95801
77
78 docc = [ 3 0 1 1 ]
79 nbasis = 19
80
81 Molecular formula H2O
82
83 MPQC options:
84 matrixkit = <ReplSCMatrixKit>
85 filename = dft_h2ohfs631gsauto
86 restart_file = dft_h2ohfs631gsauto.ckpt
87 restart = no
88 checkpoint = no
89 savestate = no
90 do_energy = yes
91 do_gradient = yes
92 optimize = no
93 write_pdb = no
94 print_mole = yes
95 print_timings = yes
96
97
98 SCF::compute: energy accuracy = 1.0000000e-08
99
100 integral intermediate storage = 118164 bytes
101 integral cache = 31878796 bytes
102 nuclear repulsion energy = 9.2885437490
103
104 19108 integrals
105 Total integration points = 4049
106 Integrated electron density error = -0.000336106329
107 iter 1 energy = -74.9817215366 delta = 2.12977e-01
108 19108 integrals
109 Total integration points = 11317
110 Integrated electron density error = -0.000015747342
111 iter 2 energy = -75.0862117509 delta = 9.93113e-02
112 19108 integrals
113 Total integration points = 11317
114 Integrated electron density error = -0.000024035511
115 iter 3 energy = -75.0876847434 delta = 6.34704e-02
116 19108 integrals
117 Total integration points = 11317
118 Integrated electron density error = -0.000020995392
119 iter 4 energy = -75.1787952153 delta = 2.94880e-02
120 19108 integrals
121 Total integration points = 24639
122 Integrated electron density error = -0.000003583037
123 iter 5 energy = -75.1788843611 delta = 1.10324e-03
124 19108 integrals
125 Total integration points = 24639
126 Integrated electron density error = -0.000003588123
127 iter 6 energy = -75.1788912077 delta = 2.71557e-04
128 19108 integrals
129 Total integration points = 46071
130 Integrated electron density error = 0.000000345604
131 iter 7 energy = -75.1788907528 delta = 2.96934e-05
132 19108 integrals
133 Total integration points = 46071
134 Integrated electron density error = 0.000000345600
135 iter 8 energy = -75.1788907556 delta = 6.64887e-06
136 19108 integrals
137 Total integration points = 46071
138 Integrated electron density error = 0.000000345598
139 iter 9 energy = -75.1788907557 delta = 5.51242e-07
140 19108 integrals
141 Total integration points = 46071
142 Integrated electron density error = 0.000000345598
143 iter 10 energy = -75.1788907557 delta = 8.41701e-08
144
145 HOMO is 1 B1 = -0.178770
146 LUMO is 4 A1 = 0.083095
147
148 total scf energy = -75.1788907557
149
150 SCF::compute: gradient accuracy = 1.0000000e-06
151
152 Total integration points = 46071
153 Integrated electron density error = 0.000000345379
154 Total Gradient:
155 1 O 0.0523391750 0.0000000000 -0.0000000000
156 2 H -0.0261695875 -0.0000000000 -0.0322393223
157 3 H -0.0261695875 -0.0000000000 0.0322393223
158Value of the MolecularEnergy: -75.1788907557
159
160
161 Gradient of the MolecularEnergy:
162 1 0.0470338435
163 2 -0.0351902791
164
165 Closed Shell Kohn-Sham (CLKS) Parameters:
166 Function Parameters:
167 value_accuracy = 1.078482e-09 (1.000000e-08) (computed)
168 gradient_accuracy = 1.078482e-07 (1.000000e-06) (computed)
169 hessian_accuracy = 0.000000e+00 (1.000000e-04)
170
171 Molecular Coordinates:
172 IntMolecularCoor Parameters:
173 update_bmat = no
174 scale_bonds = 1.0000000000
175 scale_bends = 1.0000000000
176 scale_tors = 1.0000000000
177 scale_outs = 1.0000000000
178 symmetry_tolerance = 1.000000e-05
179 simple_tolerance = 1.000000e-03
180 coordinate_tolerance = 1.000000e-07
181 have_fixed_values = 0
182 max_update_steps = 100
183 max_update_disp = 0.500000
184 have_fixed_values = 0
185
186 Molecular formula: H2O
187 molecule<Molecule>: (
188 symmetry = c2v
189 symmetry_frame = [
190 [ -0.0000000000000000 0.0000000000000000 1.0000000000000000]
191 [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000]
192 [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]]
193 unit = "angstrom"
194 { n atoms geometry }={
195 1 O [ -0.0641683504 0.0000000000 0.0000000000]
196 2 H [ 0.5091991411 -0.0000000000 0.7540982555]
197 3 H [ 0.5091991411 -0.0000000000 -0.7540982555]
198 }
199 )
200 Atomic Masses:
201 15.99491 1.00783 1.00783
202
203 Bonds:
204 STRE s1 0.94732 1 2 O-H
205 STRE s2 0.94732 1 3 O-H
206 Bends:
207 BEND b1 105.50598 2 1 3 H-O-H
208
209 SymmMolecularCoor Parameters:
210 change_coordinates = no
211 transform_hessian = yes
212 max_kappa2 = 10.000000
213
214 GaussianBasisSet:
215 nbasis = 19
216 nshell = 8
217 nprim = 19
218 name = "6-31G*"
219 Natural Population Analysis:
220 n atom charge ne(S) ne(P) ne(D)
221 1 O -0.942642 3.747913 5.184027 0.010702
222 2 H 0.471321 0.528679
223 3 H 0.471321 0.528679
224
225 SCF Parameters:
226 maxiter = 40
227 density_reset_frequency = 10
228 level_shift = 0.000000
229
230 CLSCF Parameters:
231 charge = 0.0000000000
232 ndocc = 5
233 docc = [ 3 0 1 1 ]
234
235 Functional:
236 Standard Density Functional: HFS
237 Sum of Functionals:
238 +1.0000000000000000
239 Object of type SlaterXFunctional
240 Integrator:
241 RadialAngularIntegrator:
242 Pruned fine grid employed
243 The following keywords in "dft_h2ohfs631gsauto.in" were ignored:
244 mpqc:mole:guess_wavefunction:multiplicity
245 mpqc:mole:multiplicity
246
247 CPU Wall
248mpqc: 2.59 2.59
249 NAO: 0.01 0.01
250 calc: 2.49 2.48
251 compute gradient: 0.77 0.77
252 nuc rep: 0.00 0.00
253 one electron gradient: 0.00 0.01
254 overlap gradient: 0.00 0.00
255 two electron gradient: 0.77 0.76
256 grad: 0.77 0.76
257 integrate: 0.68 0.68
258 two-body: 0.03 0.02
259 contribution: 0.01 0.01
260 start thread: 0.01 0.01
261 stop thread: 0.00 0.00
262 setup: 0.02 0.01
263 vector: 1.71 1.71
264 density: 0.00 0.00
265 evals: 0.00 0.00
266 extrap: 0.02 0.01
267 fock: 1.63 1.63
268 accum: 0.00 0.00
269 init pmax: 0.00 0.00
270 integrate: 1.55 1.57
271 local data: 0.00 0.00
272 setup: 0.01 0.01
273 start thread: 0.02 0.02
274 stop thread: 0.00 0.00
275 sum: 0.00 0.00
276 symm: 0.05 0.01
277 input: 0.09 0.09
278 vector: 0.02 0.02
279 density: 0.00 0.00
280 evals: 0.01 0.00
281 extrap: 0.01 0.00
282 fock: 0.00 0.01
283 accum: 0.00 0.00
284 ao_gmat: 0.00 0.00
285 start thread: 0.00 0.00
286 stop thread: 0.00 0.00
287 init pmax: 0.00 0.00
288 local data: 0.00 0.00
289 setup: 0.00 0.00
290 sum: 0.00 0.00
291 symm: 0.00 0.00
292
293 End Time: Sun Jan 9 18:52:28 2005
294
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