source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oukmlypsto3gc2v.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: 9.4 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:18:31 2006
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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 USCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 2 1
33 Maximum orthogonalization residual = 1.9104
34 Minimum orthogonalization residual = 0.344888
35 alpha = [ 3 0 1 1 ]
36 beta = [ 3 0 1 1 ]
37
38 USCF::init: total charge = 0
39
40 Using guess wavefunction as starting vector
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 nuclear repulsion energy = 9.1571164588
45
46 Beginning iterations. Basis is STO-3G.
47 565 integrals
48 iter 1 energy = -74.6468200575 delta = 7.47315e-01
49 565 integrals
50 iter 2 energy = -74.9176265779 delta = 1.87087e-01
51 565 integrals
52 iter 3 energy = -74.9557846376 delta = 8.27062e-02
53 565 integrals
54 iter 4 energy = -74.9602947172 delta = 3.46353e-02
55 565 integrals
56 iter 5 energy = -74.9606660586 delta = 1.05354e-02
57 565 integrals
58 iter 6 energy = -74.9607011362 delta = 3.50014e-03
59 565 integrals
60 iter 7 energy = -74.9607024386 delta = 6.78915e-04
61 565 integrals
62 iter 8 energy = -74.9607024810 delta = 1.19965e-04
63 565 integrals
64 iter 9 energy = -74.9607024826 delta = 2.31818e-05
65 565 integrals
66 iter 10 energy = -74.9607024827 delta = 4.51906e-06
67
68 <S^2>exact = 0.000000
69 <S^2> = 0.000000
70
71 total scf energy = -74.9607024827
72
73 Using symmetric orthogonalization.
74 n(basis): 4 0 2 1
75 Maximum orthogonalization residual = 1.9104
76 Minimum orthogonalization residual = 0.344888
77 alpha = [ 3 0 1 1 ]
78 beta = [ 3 0 1 1 ]
79
80 Molecular formula H2O
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = ./uscf_h2oukmlypsto3gc2v
85 restart_file = ./uscf_h2oukmlypsto3gc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96 SCF::compute: energy accuracy = 1.0000000e-08
97
98 nuclear repulsion energy = 9.1571164588
99
100 Beginning iterations. Basis is STO-3G.
101 565 integrals
102 Total integration points = 4009
103 Integrated electron density error = 0.000129873925
104 iter 1 energy = -75.1917753044 delta = 7.73012e-01
105 565 integrals
106 Total integration points = 11317
107 Integrated electron density error = 0.000020579595
108 iter 2 energy = -75.1919329581 delta = 4.96873e-03
109 565 integrals
110 Total integration points = 24503
111 Integrated electron density error = -0.000001909974
112 iter 3 energy = -75.1919274027 delta = 9.26690e-04
113 565 integrals
114 Total integration points = 24503
115 Integrated electron density error = -0.000001909389
116 iter 4 energy = -75.1919279450 delta = 3.24727e-04
117 565 integrals
118 Total integration points = 24503
119 Integrated electron density error = -0.000001909887
120 iter 5 energy = -75.1919280780 delta = 2.15348e-04
121 565 integrals
122 Total integration points = 46071
123 Integrated electron density error = 0.000001552177
124 iter 6 energy = -75.1919264059 delta = 5.00456e-05
125 565 integrals
126 Total integration points = 46071
127 Integrated electron density error = 0.000001552073
128 iter 7 energy = -75.1919264064 delta = 1.19553e-05
129 565 integrals
130 Total integration points = 46071
131 Integrated electron density error = 0.000001552081
132 iter 8 energy = -75.1919264064 delta = 2.95010e-06
133 565 integrals
134 Total integration points = 46071
135 Integrated electron density error = 0.000001552077
136 iter 9 energy = -75.1919264064 delta = 7.20220e-07
137 565 integrals
138 Total integration points = 46071
139 Integrated electron density error = 0.000001552075
140 iter 10 energy = -75.1919264064 delta = 1.78953e-07
141 565 integrals
142 Total integration points = 46071
143 Integrated electron density error = 0.000001552075
144 iter 11 energy = -75.1919264064 delta = 4.02813e-08
145
146 <S^2>exact = 0.000000
147 <S^2> = 0.000000
148
149 total scf energy = -75.1919264064
150
151 SCF::compute: gradient accuracy = 1.0000000e-06
152
153 Total integration points = 46071
154 Integrated electron density error = 0.000001552238
155 Total Gradient:
156 1 O -0.0000000000 0.0000000000 -0.0834604988
157 2 H -0.0193618974 -0.0000000000 0.0417302494
158 3 H 0.0193618974 0.0000000000 0.0417302494
159
160 Value of the MolecularEnergy: -75.1919264064
161
162
163 Gradient of the MolecularEnergy:
164 1 0.0699130944
165 2 -0.0046960794
166
167 Unrestricted Kohn-Sham (UKS) Parameters:
168 Function Parameters:
169 value_accuracy = 9.677420e-09 (1.000000e-08) (computed)
170 gradient_accuracy = 9.677420e-07 (1.000000e-06) (computed)
171 hessian_accuracy = 0.000000e+00 (1.000000e-04)
172
173 Molecular Coordinates:
174 IntMolecularCoor Parameters:
175 update_bmat = no
176 scale_bonds = 1.0000000000
177 scale_bends = 1.0000000000
178 scale_tors = 1.0000000000
179 scale_outs = 1.0000000000
180 symmetry_tolerance = 1.000000e-05
181 simple_tolerance = 1.000000e-03
182 coordinate_tolerance = 1.000000e-07
183 have_fixed_values = 0
184 max_update_steps = 100
185 max_update_disp = 0.500000
186 have_fixed_values = 0
187
188 Molecular formula: H2O
189 molecule<Molecule>: (
190 symmetry = c2v
191 unit = "angstrom"
192 { n atoms geometry }={
193 1 O [ 0.0000000000 0.0000000000 0.3693729440]
194 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
195 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
196 }
197 )
198 Atomic Masses:
199 15.99491 1.00783 1.00783
200
201 Bonds:
202 STRE s1 0.96000 1 2 O-H
203 STRE s2 0.96000 1 3 O-H
204 Bends:
205 BEND b1 109.50000 2 1 3 H-O-H
206
207 SymmMolecularCoor Parameters:
208 change_coordinates = no
209 transform_hessian = yes
210 max_kappa2 = 10.000000
211
212 Electronic basis:
213 GaussianBasisSet:
214 nbasis = 7
215 nshell = 4
216 nprim = 12
217 name = "STO-3G"
218 Natural Population Analysis:
219 n atom charge ne(S) ne(P)
220 1 O -0.426018 3.738409 4.687609
221 2 H 0.213009 0.786991
222 3 H 0.213009 0.786991
223
224 SCF Parameters:
225 maxiter = 100
226 density_reset_frequency = 10
227 level_shift = 0.250000
228
229 UnrestrictedSCF Parameters:
230 charge = 0.0000000000
231 nalpha = 5
232 nbeta = 5
233 alpha = [ 3 0 1 1 ]
234 beta = [ 3 0 1 1 ]
235
236 Functional:
237 Standard Density Functional: KMLYP
238 Sum of Functionals:
239 +0.5570000000000001 Hartree-Fock Exchange
240 +0.4430000000000000
241 Object of type SlaterXFunctional
242 +0.5520000000000000
243 Object of type VWN1LCFunctional
244 +0.4480000000000000
245 Object of type LYPCFunctional
246 Integrator:
247 RadialAngularIntegrator:
248 Pruned fine grid employed
249 CPU Wall
250mpqc: 3.19 3.19
251 NAO: 0.00 0.00
252 calc: 3.12 3.12
253 compute gradient: 0.78 0.78
254 nuc rep: 0.00 0.00
255 one electron gradient: 0.00 0.00
256 overlap gradient: 0.00 0.00
257 two electron gradient: 0.78 0.78
258 grad: 0.78 0.78
259 integrate: 0.74 0.74
260 two-body: 0.00 0.01
261 vector: 2.33 2.34
262 density: 0.00 0.00
263 evals: 0.00 0.00
264 extrap: 0.02 0.01
265 fock: 2.28 2.29
266 integrate: 2.26 2.26
267 start thread: 0.00 0.00
268 stop thread: 0.00 0.00
269 input: 0.07 0.07
270 vector: 0.02 0.02
271 density: 0.00 0.00
272 evals: 0.00 0.00
273 extrap: 0.01 0.00
274 fock: 0.01 0.01
275 start thread: 0.00 0.00
276 stop thread: 0.00 0.00
277
278 End Time: Tue Feb 21 01:18:34 2006
279
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