source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oubpw91sto3gc2v.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: Sun Apr 7 06:32:59 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 USCF::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 alpha = [ 3 0 1 1 ]
33 beta = [ 3 0 1 1 ]
34
35 USCF::init: total charge = 0
36
37 Using guess wavefunction as starting vector
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 <S^2>exact = 0.000000
55 <S^2> = 0.000000
56
57 total scf energy = -74.9607024827
58
59 Using symmetric orthogonalization.
60 n(SO): 4 0 2 1
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 alpha = [ 3 0 1 1 ]
64 beta = [ 3 0 1 1 ]
65
66 Molecular formula H2O
67
68 MPQC options:
69 matrixkit = <ReplSCMatrixKit>
70 filename = uscf_h2oubpw91sto3gc2v
71 restart_file = uscf_h2oubpw91sto3gc2v.ckpt
72 restart = no
73 checkpoint = no
74 savestate = no
75 do_energy = yes
76 do_gradient = yes
77 optimize = no
78 write_pdb = no
79 print_mole = yes
80 print_timings = yes
81
82 SCF::compute: energy accuracy = 1.0000000e-08
83
84 Initializing ShellExtent
85 nshell = 4
86 ncell = 26912
87 ave nsh/cell = 1.20363
88 max nsh/cell = 4
89 nuclear repulsion energy = 9.1571164588
90
91 Total integration points = 4049
92 Integrated electron density error = 0.000133056311
93 iter 1 energy = -75.3011126096 delta = 7.73012e-01
94 Total integration points = 4049
95 Integrated electron density error = 0.000131986287
96 iter 2 energy = -75.3016740604 delta = 1.28283e-02
97 Total integration points = 11317
98 Integrated electron density error = 0.000020254402
99 iter 3 energy = -75.3017382247 delta = 3.16479e-03
100 Total integration points = 11317
101 Integrated electron density error = 0.000020222311
102 iter 4 energy = -75.3017407037 delta = 1.04410e-03
103 Total integration points = 24639
104 Integrated electron density error = -0.000000620232
105 iter 5 energy = -75.3017331765 delta = 2.83342e-04
106 Total integration points = 46071
107 Integrated electron density error = 0.000001555550
108 iter 6 energy = -75.3017358607 delta = 8.21207e-05
109 Total integration points = 46071
110 Integrated electron density error = 0.000001555423
111 iter 7 energy = -75.3017358627 delta = 2.49501e-05
112 Total integration points = 46071
113 Integrated electron density error = 0.000001555404
114 iter 8 energy = -75.3017358629 delta = 8.15872e-06
115 Total integration points = 46071
116 Integrated electron density error = 0.000001555401
117 iter 9 energy = -75.3017358629 delta = 2.74063e-06
118 Total integration points = 46071
119 Integrated electron density error = 0.000001555399
120 iter 10 energy = -75.3017358629 delta = 9.86409e-07
121 Total integration points = 46071
122 Integrated electron density error = 0.000001555397
123 iter 11 energy = -75.3017358629 delta = 3.50852e-07
124 Total integration points = 46071
125 Integrated electron density error = 0.000001555396
126 iter 12 energy = -75.3017358629 delta = 1.24683e-07
127 Total integration points = 46071
128 Integrated electron density error = 0.000001555396
129 iter 13 energy = -75.3017358629 delta = 4.42540e-08
130 Total integration points = 46071
131 Integrated electron density error = 0.000001555396
132 iter 14 energy = -75.3017358629 delta = 1.59920e-08
133
134 <S^2>exact = 0.000000
135 <S^2> = -0.000000
136
137 total scf energy = -75.3017358629
138
139 SCF::compute: gradient accuracy = 1.0000000e-06
140
141 Initializing ShellExtent
142 nshell = 4
143 ncell = 26912
144 ave nsh/cell = 1.20363
145 max nsh/cell = 4
146 Total integration points = 46071
147 Integrated electron density error = 0.000001555560
148 Total Gradient:
149 1 O -0.0000000007 -0.0000000032 -0.1267337550
150 2 H -0.0434951194 0.0000000002 0.0633668767
151 3 H 0.0434951201 0.0000000030 0.0633668783
152
153 Value of the MolecularEnergy: -75.3017358629
154
155
156 Gradient of the MolecularEnergy:
157 1 0.1090652993
158 2 -0.0289094218
159
160 Unrestricted Kohn-Sham (UKS) Parameters:
161 Function Parameters:
162 value_accuracy = 5.676865e-09 (1.000000e-08) (computed)
163 gradient_accuracy = 5.676865e-07 (1.000000e-06) (computed)
164 hessian_accuracy = 0.000000e+00 (1.000000e-04)
165
166 Molecular Coordinates:
167 IntMolecularCoor Parameters:
168 update_bmat = no
169 scale_bonds = 1.0000000000
170 scale_bends = 1.0000000000
171 scale_tors = 1.0000000000
172 scale_outs = 1.0000000000
173 symmetry_tolerance = 1.000000e-05
174 simple_tolerance = 1.000000e-03
175 coordinate_tolerance = 1.000000e-07
176 have_fixed_values = 0
177 max_update_steps = 100
178 max_update_disp = 0.500000
179 have_fixed_values = 0
180
181 Molecular formula: H2O
182 molecule<Molecule>: (
183 symmetry = c2v
184 unit = "angstrom"
185 { n atoms geometry }={
186 1 O [ 0.0000000000 0.0000000000 0.3693729440]
187 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
188 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
189 }
190 )
191 Atomic Masses:
192 15.99491 1.00783 1.00783
193
194 Bonds:
195 STRE s1 0.96000 1 2 O-H
196 STRE s2 0.96000 1 3 O-H
197 Bends:
198 BEND b1 109.50000 2 1 3 H-O-H
199
200 SymmMolecularCoor Parameters:
201 change_coordinates = no
202 transform_hessian = yes
203 max_kappa2 = 10.000000
204
205 GaussianBasisSet:
206 nbasis = 7
207 nshell = 4
208 nprim = 12
209 name = "STO-3G"
210 Natural Population Analysis:
211 n atom charge ne(S) ne(P)
212 1 O -0.400989 3.753915 4.647074
213 2 H 0.200495 0.799505
214 3 H 0.200495 0.799505
215
216 SCF Parameters:
217 maxiter = 100
218 density_reset_frequency = 10
219 level_shift = 0.250000
220
221 UnrestrictedSCF Parameters:
222 charge = 0.0000000000
223 nalpha = 5
224 nbeta = 5
225 alpha = [ 3 0 1 1 ]
226 beta = [ 3 0 1 1 ]
227
228 Functional:
229 Standard Density Functional: BPW91
230 Sum of Functionals:
231 +1.0000000000000000
232 Object of type SlaterXFunctional
233 +1.0000000000000000
234 Object of type Becke88XFunctional
235 +1.0000000000000000
236 Object of type PW91CFunctional
237 Integrator:
238 RadialAngularIntegrator:
239 Pruned fine grid employed
240 CPU Wall
241mpqc: 12.17 16.46
242 NAO: 0.01 0.01
243 calc: 11.94 16.21
244 compute gradient: 1.94 2.51
245 nuc rep: 0.00 0.00
246 one electron gradient: 0.01 0.01
247 overlap gradient: 0.00 0.00
248 two electron gradient: 1.93 2.50
249 grad: 1.93 2.50
250 integrate: 1.77 2.34
251 two-body: 0.02 0.03
252 vector: 10.00 13.70
253 density: 0.02 0.01
254 evals: 0.01 0.01
255 extrap: 0.03 0.03
256 fock: 9.79 13.51
257 integrate: 9.69 13.37
258 start thread: 0.00 0.00
259 stop thread: 0.00 0.00
260 input: 0.22 0.23
261 vector: 0.08 0.09
262 density: 0.01 0.01
263 evals: 0.01 0.01
264 extrap: 0.01 0.01
265 fock: 0.03 0.05
266 start thread: 0.00 0.00
267 stop thread: 0.00 0.00
268
269 End Time: Sun Apr 7 06:33:16 2002
270
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