source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc2v.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: 9.0 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 13:12:52 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_h2obpw91sto3gc2v
77 restart_file = clscf_h2obpw91sto3gc2v.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 = -75.3011126424 delta = 7.73012e-01
102 Total integration points = 11317
103 Integrated electron density error = 0.000020162926
104 iter 2 energy = -75.3017162530 delta = 1.92915e-02
105 Total integration points = 11317
106 Integrated electron density error = 0.000020271711
107 iter 3 energy = -75.3017228622 delta = 4.46611e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000000620200
110 iter 4 energy = -75.3017331984 delta = 1.84094e-03
111 Total integration points = 46071
112 Integrated electron density error = 0.000001555403
113 iter 5 energy = -75.3017358629 delta = 3.18731e-05
114 Total integration points = 46071
115 Integrated electron density error = 0.000001555396
116 iter 6 energy = -75.3017358629 delta = 2.42577e-06
117 Total integration points = 46071
118 Integrated electron density error = 0.000001555397
119 iter 7 energy = -75.3017358629 delta = 5.22480e-08
120
121 HOMO is 1 B2 = -0.066628
122 LUMO is 4 A1 = 0.297657
123
124 total scf energy = -75.3017358629
125
126 SCF::compute: gradient accuracy = 1.0000000e-06
127
128 Initializing ShellExtent
129 nshell = 4
130 ncell = 26912
131 ave nsh/cell = 1.20363
132 max nsh/cell = 4
133 Total integration points = 46071
134 Integrated electron density error = 0.000001555561
135 Total Gradient:
136 1 O -0.0000000007 -0.0000000032 -0.1267337578
137 2 H -0.0434951200 0.0000000002 0.0633668782
138 3 H 0.0434951206 0.0000000030 0.0633668797
139
140 Value of the MolecularEnergy: -75.3017358629
141
142
143 Gradient of the MolecularEnergy:
144 1 0.1090653016
145 2 -0.0289094218
146
147 Closed Shell Kohn-Sham (CLKS) Parameters:
148 Function Parameters:
149 value_accuracy = 2.644700e-09 (1.000000e-08) (computed)
150 gradient_accuracy = 2.644700e-07 (1.000000e-06) (computed)
151 hessian_accuracy = 0.000000e+00 (1.000000e-04)
152
153 Molecular Coordinates:
154 IntMolecularCoor Parameters:
155 update_bmat = no
156 scale_bonds = 1.0000000000
157 scale_bends = 1.0000000000
158 scale_tors = 1.0000000000
159 scale_outs = 1.0000000000
160 symmetry_tolerance = 1.000000e-05
161 simple_tolerance = 1.000000e-03
162 coordinate_tolerance = 1.000000e-07
163 have_fixed_values = 0
164 max_update_steps = 100
165 max_update_disp = 0.500000
166 have_fixed_values = 0
167
168 Molecular formula: H2O
169 molecule<Molecule>: (
170 symmetry = c2v
171 unit = "angstrom"
172 { n atoms geometry }={
173 1 O [ 0.0000000000 0.0000000000 0.3693729440]
174 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
175 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
176 }
177 )
178 Atomic Masses:
179 15.99491 1.00783 1.00783
180
181 Bonds:
182 STRE s1 0.96000 1 2 O-H
183 STRE s2 0.96000 1 3 O-H
184 Bends:
185 BEND b1 109.50000 2 1 3 H-O-H
186
187 SymmMolecularCoor Parameters:
188 change_coordinates = no
189 transform_hessian = yes
190 max_kappa2 = 10.000000
191
192 GaussianBasisSet:
193 nbasis = 7
194 nshell = 4
195 nprim = 12
196 name = "STO-3G"
197 Natural Population Analysis:
198 n atom charge ne(S) ne(P)
199 1 O -0.400989 3.753915 4.647074
200 2 H 0.200495 0.799505
201 3 H 0.200495 0.799505
202
203 SCF Parameters:
204 maxiter = 40
205 density_reset_frequency = 10
206 level_shift = 0.000000
207
208 CLSCF Parameters:
209 charge = 0.0000000000
210 ndocc = 5
211 docc = [ 3 0 1 1 ]
212
213 Functional:
214 Standard Density Functional: BPW91
215 Sum of Functionals:
216 +1.0000000000000000
217 Object of type SlaterXFunctional
218 +1.0000000000000000
219 Object of type Becke88XFunctional
220 +1.0000000000000000
221 Object of type PW91CFunctional
222 Integrator:
223 RadialAngularIntegrator:
224 Pruned fine grid employed
225 The following keywords in "clscf_h2obpw91sto3gc2v.in" were ignored:
226 mpqc:mole:guess_wavefunction:multiplicity
227 mpqc:mole:multiplicity
228
229 CPU Wall
230mpqc: 5.46 6.41
231 NAO: 0.01 0.01
232 calc: 5.27 6.22
233 compute gradient: 1.80 2.14
234 nuc rep: 0.00 0.00
235 one electron gradient: 0.01 0.01
236 overlap gradient: 0.00 0.00
237 two electron gradient: 1.79 2.13
238 grad: 1.79 2.13
239 integrate: 1.64 1.97
240 two-body: 0.02 0.03
241 contribution: 0.00 0.01
242 start thread: 0.00 0.00
243 stop thread: 0.00 0.00
244 setup: 0.02 0.02
245 vector: 3.47 4.08
246 density: 0.00 0.00
247 evals: 0.01 0.00
248 extrap: 0.01 0.01
249 fock: 3.30 3.92
250 accum: 0.00 0.00
251 init pmax: 0.00 0.00
252 integrate: 3.27 3.88
253 local data: 0.00 0.00
254 setup: 0.02 0.01
255 start thread: 0.00 0.00
256 stop thread: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.01 0.01
259 input: 0.18 0.18
260 vector: 0.05 0.04
261 density: 0.01 0.00
262 evals: 0.01 0.00
263 extrap: 0.01 0.01
264 fock: 0.01 0.02
265 accum: 0.00 0.00
266 ao_gmat: 0.01 0.01
267 start thread: 0.01 0.00
268 stop thread: 0.00 0.00
269 init pmax: 0.00 0.00
270 local data: 0.00 0.00
271 setup: 0.00 0.01
272 sum: 0.00 0.00
273 symm: 0.00 0.01
274
275 End Time: Sat Apr 6 13:12:58 2002
276
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