source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2ouxalphasto3gc2v.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: 8.5 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 06:39:49 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_h2ouxalphasto3gc2v
71 restart_file = uscf_h2ouxalphasto3gc2v.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 = -74.4671646421 delta = 7.73012e-01
94 Total integration points = 11317
95 Integrated electron density error = 0.000020510675
96 iter 2 energy = -74.4675527393 delta = 8.43423e-03
97 Total integration points = 11317
98 Integrated electron density error = 0.000020411661
99 iter 3 energy = -74.4675808622 delta = 3.71107e-03
100 Total integration points = 24639
101 Integrated electron density error = -0.000000637625
102 iter 4 energy = -74.4675727548 delta = 8.68789e-04
103 Total integration points = 24639
104 Integrated electron density error = -0.000000634767
105 iter 5 energy = -74.4675730705 delta = 1.87429e-04
106 Total integration points = 46071
107 Integrated electron density error = 0.000001553450
108 iter 6 energy = -74.4675681878 delta = 4.21405e-05
109 Total integration points = 46071
110 Integrated electron density error = 0.000001553377
111 iter 7 energy = -74.4675681886 delta = 9.95221e-06
112 Total integration points = 46071
113 Integrated electron density error = 0.000001553379
114 iter 8 energy = -74.4675681887 delta = 2.23114e-06
115 Total integration points = 46071
116 Integrated electron density error = 0.000001553377
117 iter 9 energy = -74.4675681887 delta = 4.56156e-07
118 Total integration points = 46071
119 Integrated electron density error = 0.000001553376
120 iter 10 energy = -74.4675681887 delta = 1.11676e-07
121 Total integration points = 46071
122 Integrated electron density error = 0.000001553376
123 iter 11 energy = -74.4675681887 delta = 3.04072e-08
124
125 <S^2>exact = 0.000000
126 <S^2> = -0.000000
127
128 total scf energy = -74.4675681887
129
130 SCF::compute: gradient accuracy = 1.0000000e-06
131
132 Initializing ShellExtent
133 nshell = 4
134 ncell = 26912
135 ave nsh/cell = 1.20363
136 max nsh/cell = 4
137 Total integration points = 46071
138 Integrated electron density error = 0.000001553523
139 Total Gradient:
140 1 O -0.0000000000 -0.0000000000 -0.1171336084
141 2 H -0.0405198783 0.0000000000 0.0585668042
142 3 H 0.0405198783 0.0000000000 0.0585668042
143
144 Value of the MolecularEnergy: -74.4675681887
145
146
147 Gradient of the MolecularEnergy:
148 1 0.1008693645
149 2 -0.0272132644
150
151 Unrestricted Kohn-Sham (UKS) Parameters:
152 Function Parameters:
153 value_accuracy = 8.225787e-09 (1.000000e-08) (computed)
154 gradient_accuracy = 8.225787e-07 (1.000000e-06) (computed)
155 hessian_accuracy = 0.000000e+00 (1.000000e-04)
156
157 Molecular Coordinates:
158 IntMolecularCoor Parameters:
159 update_bmat = no
160 scale_bonds = 1.0000000000
161 scale_bends = 1.0000000000
162 scale_tors = 1.0000000000
163 scale_outs = 1.0000000000
164 symmetry_tolerance = 1.000000e-05
165 simple_tolerance = 1.000000e-03
166 coordinate_tolerance = 1.000000e-07
167 have_fixed_values = 0
168 max_update_steps = 100
169 max_update_disp = 0.500000
170 have_fixed_values = 0
171
172 Molecular formula: H2O
173 molecule<Molecule>: (
174 symmetry = c2v
175 unit = "angstrom"
176 { n atoms geometry }={
177 1 O [ 0.0000000000 0.0000000000 0.3693729440]
178 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
179 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
180 }
181 )
182 Atomic Masses:
183 15.99491 1.00783 1.00783
184
185 Bonds:
186 STRE s1 0.96000 1 2 O-H
187 STRE s2 0.96000 1 3 O-H
188 Bends:
189 BEND b1 109.50000 2 1 3 H-O-H
190
191 SymmMolecularCoor Parameters:
192 change_coordinates = no
193 transform_hessian = yes
194 max_kappa2 = 10.000000
195
196 GaussianBasisSet:
197 nbasis = 7
198 nshell = 4
199 nprim = 12
200 name = "STO-3G"
201 Natural Population Analysis:
202 n atom charge ne(S) ne(P)
203 1 O -0.420868 3.746633 4.674235
204 2 H 0.210434 0.789566
205 3 H 0.210434 0.789566
206
207 SCF Parameters:
208 maxiter = 100
209 density_reset_frequency = 10
210 level_shift = 0.250000
211
212 UnrestrictedSCF Parameters:
213 charge = 0.0000000000
214 nalpha = 5
215 nbeta = 5
216 alpha = [ 3 0 1 1 ]
217 beta = [ 3 0 1 1 ]
218
219 Functional:
220 Standard Density Functional: XALPHA
221 Sum of Functionals:
222 +1.0000000000000000
223 XalphaFunctional: alpha = 0.70000000
224 Integrator:
225 RadialAngularIntegrator:
226 Pruned fine grid employed
227 CPU Wall
228mpqc: 2.70 3.53
229 NAO: 0.00 0.01
230 calc: 2.45 3.27
231 compute gradient: 0.75 1.01
232 nuc rep: 0.00 0.00
233 one electron gradient: 0.01 0.01
234 overlap gradient: 0.00 0.00
235 two electron gradient: 0.74 1.00
236 grad: 0.74 1.00
237 integrate: 0.57 0.81
238 two-body: 0.03 0.03
239 vector: 1.69 2.25
240 density: 0.00 0.01
241 evals: 0.02 0.01
242 extrap: 0.04 0.02
243 fock: 1.49 2.07
244 integrate: 1.38 1.95
245 start thread: 0.01 0.01
246 stop thread: 0.00 0.00
247 input: 0.23 0.24
248 vector: 0.08 0.09
249 density: 0.01 0.01
250 evals: 0.01 0.01
251 extrap: 0.01 0.01
252 fock: 0.05 0.06
253 start thread: 0.00 0.00
254 stop thread: 0.00 0.00
255
256 End Time: Sun Apr 7 06:39:52 2002
257
Note: See TracBrowser for help on using the repository browser.