source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2obpw91sto3gc1.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 13:12:46 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 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = clscf_h2obpw91sto3gc1
39 restart_file = clscf_h2obpw91sto3gc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = yes
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-08
51
52 Initializing ShellExtent
53 nshell = 4
54 ncell = 26912
55 ave nsh/cell = 1.20363
56 max nsh/cell = 4
57 integral intermediate storage = 31876 bytes
58 integral cache = 31967676 bytes
59 Using symmetric orthogonalization.
60 n(SO): 7
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 Using symmetric orthogonalization.
64 n(SO): 7
65 Maximum orthogonalization residual = 1.9104
66 Minimum orthogonalization residual = 0.344888
67 Using guess wavefunction as starting vector
68
69 SCF::compute: energy accuracy = 1.0000000e-06
70
71 integral intermediate storage = 31876 bytes
72 integral cache = 31967676 bytes
73 Starting from core Hamiltonian guess
74
75 nuclear repulsion energy = 9.1571164588
76
77 733 integrals
78 iter 1 energy = -74.6468200575 delta = 7.47196e-01
79 733 integrals
80 iter 2 energy = -74.9403205745 delta = 2.23216e-01
81 733 integrals
82 iter 3 energy = -74.9595428818 delta = 6.69340e-02
83 733 integrals
84 iter 4 energy = -74.9606520926 delta = 2.02576e-02
85 733 integrals
86 iter 5 energy = -74.9607020706 delta = 4.09811e-03
87 733 integrals
88 iter 6 energy = -74.9607024821 delta = 3.66040e-04
89 733 integrals
90 iter 7 energy = -74.9607024827 delta = 1.47732e-05
91
92 HOMO is 5 A = -0.386942
93 LUMO is 6 A = 0.592900
94
95 total scf energy = -74.9607024827
96
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 = 7.72168e-01
102 Total integration points = 11317
103 Integrated electron density error = 0.000020162591
104 iter 2 energy = -75.3017162529 delta = 1.91382e-02
105 Total integration points = 11317
106 Integrated electron density error = 0.000020271656
107 iter 3 energy = -75.3017228706 delta = 4.46369e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000000620202
110 iter 4 energy = -75.3017331984 delta = 1.83556e-03
111 Total integration points = 46071
112 Integrated electron density error = 0.000001555403
113 iter 5 energy = -75.3017358629 delta = 3.27560e-05
114 Total integration points = 46071
115 Integrated electron density error = 0.000001555397
116 iter 6 energy = -75.3017358629 delta = 2.00339e-06
117 Total integration points = 46071
118 Integrated electron density error = 0.000001555396
119 iter 7 energy = -75.3017358629 delta = 5.17584e-08
120
121 HOMO is 5 A = -0.066628
122 LUMO is 6 A = 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 -0.0000000017 -0.0000000032 -0.1267337578
137 2 H -0.0434951194 0.0000000002 0.0633668777
138 3 H 0.0434951211 0.0000000030 0.0633668801
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 = 3.474120e-09 (1.000000e-08) (computed)
150 gradient_accuracy = 3.474120e-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 = c1
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 = [ 5 ]
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_h2obpw91sto3gc1.in" were ignored:
226 mpqc:mole:guess_wavefunction:multiplicity
227 mpqc:mole:multiplicity
228
229 CPU Wall
230mpqc: 5.38 6.33
231 NAO: 0.01 0.00
232 calc: 5.24 6.19
233 compute gradient: 1.80 2.13
234 nuc rep: 0.00 0.00
235 one electron gradient: 0.01 0.00
236 overlap gradient: 0.00 0.00
237 two electron gradient: 1.79 2.12
238 grad: 1.79 2.12
239 integrate: 1.64 1.97
240 two-body: 0.02 0.03
241 contribution: 0.00 0.01
242 start thread: 0.00 0.01
243 stop thread: 0.00 0.00
244 setup: 0.02 0.02
245 vector: 3.44 4.06
246 density: 0.00 0.00
247 evals: 0.00 0.00
248 extrap: 0.00 0.00
249 fock: 3.28 3.89
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: 0.00 0.00
255 start thread: 0.01 0.00
256 stop thread: 0.00 0.00
257 sum: 0.00 0.00
258 symm: 0.00 0.00
259 vector: 0.02 0.02
260 density: 0.01 0.00
261 evals: 0.00 0.00
262 extrap: 0.01 0.00
263 fock: 0.00 0.01
264 accum: 0.00 0.00
265 ao_gmat: 0.00 0.01
266 start thread: 0.00 0.00
267 stop thread: 0.00 0.00
268 init pmax: 0.00 0.00
269 local data: 0.00 0.00
270 setup: 0.00 0.00
271 sum: 0.00 0.00
272 symm: 0.00 0.00
273 input: 0.13 0.13
274
275 End Time: Sat Apr 6 13:12:52 2002
276
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