source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2opbesto3gc2v.out

Candidate_v1.6.1
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: 9.1 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 13:16:36 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/sto-3g.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 = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 31876 bytes
46 integral cache = 31967676 bytes
47 nuclear repulsion energy = 9.1571164588
48
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 1 B2 = -0.386942
65 LUMO is 4 A1 = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 0 1 1 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = clscf_h2opbesto3gc2v
77 restart_file = clscf_h2opbesto3gc2v.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 Initializing ShellExtent
91 nshell = 4
92 ncell = 26912
93 ave nsh/cell = 1.20363
94 max nsh/cell = 4
95 integral intermediate storage = 31876 bytes
96 integral cache = 31967676 bytes
97 nuclear repulsion energy = 9.1571164588
98
99 Total integration points = 4049
100 Integrated electron density error = 0.000133309377
101 iter 1 energy = -75.2220901258 delta = 7.73012e-01
102 Total integration points = 11317
103 Integrated electron density error = 0.000020161979
104 iter 2 energy = -75.2228434508 delta = 1.92594e-02
105 Total integration points = 11317
106 Integrated electron density error = 0.000020276435
107 iter 3 energy = -75.2228498025 delta = 4.69048e-03
108 Total integration points = 11317
109 Integrated electron density error = 0.000020228445
110 iter 4 energy = -75.2228707771 delta = 1.96540e-03
111 Total integration points = 46071
112 Integrated electron density error = 0.000001555317
113 iter 5 energy = -75.2228685714 delta = 3.17002e-05
114 Total integration points = 46071
115 Integrated electron density error = 0.000001555317
116 iter 6 energy = -75.2228685714 delta = 4.66403e-06
117 Total integration points = 46071
118 Integrated electron density error = 0.000001555311
119 iter 7 energy = -75.2228685715 delta = 9.57983e-08
120 Total integration points = 46071
121 Integrated electron density error = 0.000001555311
122 iter 8 energy = -75.2228685715 delta = 1.13280e-08
123
124 HOMO is 1 B2 = -0.062013
125 LUMO is 4 A1 = 0.300503
126
127 total scf energy = -75.2228685715
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Initializing ShellExtent
132 nshell = 4
133 ncell = 26912
134 ave nsh/cell = 1.20363
135 max nsh/cell = 4
136 Total integration points = 46071
137 Integrated electron density error = 0.000001555473
138 Total Gradient:
139 1 O -0.0000000005 -0.0000000246 -0.1261640088
140 2 H -0.0430499027 0.0000000123 0.0630820045
141 3 H 0.0430499032 0.0000000122 0.0630820043
142
143 Value of the MolecularEnergy: -75.2228685715
144
145
146 Gradient of the MolecularEnergy:
147 1 0.1085235553
148 2 -0.0283936523
149
150 Closed Shell Kohn-Sham (CLKS) Parameters:
151 Function Parameters:
152 value_accuracy = 1.497938e-10 (1.000000e-08) (computed)
153 gradient_accuracy = 1.497938e-08 (1.000000e-06) (computed)
154 hessian_accuracy = 0.000000e+00 (1.000000e-04)
155
156 Molecular Coordinates:
157 IntMolecularCoor Parameters:
158 update_bmat = no
159 scale_bonds = 1.0000000000
160 scale_bends = 1.0000000000
161 scale_tors = 1.0000000000
162 scale_outs = 1.0000000000
163 symmetry_tolerance = 1.000000e-05
164 simple_tolerance = 1.000000e-03
165 coordinate_tolerance = 1.000000e-07
166 have_fixed_values = 0
167 max_update_steps = 100
168 max_update_disp = 0.500000
169 have_fixed_values = 0
170
171 Molecular formula: H2O
172 molecule<Molecule>: (
173 symmetry = c2v
174 unit = "angstrom"
175 { n atoms geometry }={
176 1 O [ 0.0000000000 0.0000000000 0.3693729440]
177 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
178 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
179 }
180 )
181 Atomic Masses:
182 15.99491 1.00783 1.00783
183
184 Bonds:
185 STRE s1 0.96000 1 2 O-H
186 STRE s2 0.96000 1 3 O-H
187 Bends:
188 BEND b1 109.50000 2 1 3 H-O-H
189
190 SymmMolecularCoor Parameters:
191 change_coordinates = no
192 transform_hessian = yes
193 max_kappa2 = 10.000000
194
195 GaussianBasisSet:
196 nbasis = 7
197 nshell = 4
198 nprim = 12
199 name = "STO-3G"
200 Natural Population Analysis:
201 n atom charge ne(S) ne(P)
202 1 O -0.400756 3.753407 4.647349
203 2 H 0.200378 0.799622
204 3 H 0.200378 0.799622
205
206 SCF Parameters:
207 maxiter = 40
208 density_reset_frequency = 10
209 level_shift = 0.000000
210
211 CLSCF Parameters:
212 charge = 0.0000000000
213 ndocc = 5
214 docc = [ 3 0 1 1 ]
215
216 Functional:
217 Standard Density Functional: PBE
218 Sum of Functionals:
219 +1.0000000000000000
220 Object of type PBEXFunctional
221 +1.0000000000000000
222 Object of type PBECFunctional
223 Integrator:
224 RadialAngularIntegrator:
225 Pruned fine grid employed
226 The following keywords in "clscf_h2opbesto3gc2v.in" were ignored:
227 mpqc:mole:guess_wavefunction:multiplicity
228 mpqc:mole:multiplicity
229
230 CPU Wall
231mpqc: 5.90 6.97
232 NAO: 0.01 0.01
233 calc: 5.71 6.78
234 compute gradient: 1.78 2.10
235 nuc rep: 0.00 0.00
236 one electron gradient: 0.00 0.01
237 overlap gradient: 0.01 0.00
238 two electron gradient: 1.77 2.09
239 grad: 1.77 2.09
240 integrate: 1.61 1.93
241 two-body: 0.03 0.03
242 contribution: 0.01 0.01
243 start thread: 0.01 0.00
244 stop thread: 0.00 0.00
245 setup: 0.02 0.02
246 vector: 3.93 4.68
247 density: 0.00 0.00
248 evals: 0.00 0.00
249 extrap: 0.01 0.01
250 fock: 3.77 4.52
251 accum: 0.00 0.00
252 init pmax: 0.00 0.00
253 integrate: 3.74 4.47
254 local data: 0.00 0.00
255 setup: 0.01 0.01
256 start thread: 0.00 0.00
257 stop thread: 0.00 0.00
258 sum: 0.00 0.00
259 symm: 0.00 0.01
260 input: 0.18 0.18
261 vector: 0.04 0.04
262 density: 0.02 0.00
263 evals: 0.00 0.00
264 extrap: 0.00 0.01
265 fock: 0.02 0.02
266 accum: 0.00 0.00
267 ao_gmat: 0.00 0.01
268 start thread: 0.00 0.00
269 stop thread: 0.00 0.00
270 init pmax: 0.00 0.00
271 local data: 0.00 0.00
272 setup: 0.02 0.01
273 sum: 0.00 0.00
274 symm: 0.00 0.01
275
276 End Time: Sat Apr 6 13:16:43 2002
277
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