source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsoshfk6311gssc2v.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: 9.3 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 13:56:16 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/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 HSOSSCF::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 socc = [ 0 0 0 0 ]
34
35 HSOSSCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
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 HOMO is 1 B2 = -0.386942
55 LUMO is 4 A1 = 0.592900
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 10
62 Using symmetric orthogonalization.
63 n(SO): 14 2 9 5
64 Maximum orthogonalization residual = 4.46641
65 Minimum orthogonalization residual = 0.0188915
66 The number of electrons in the projected density = 9.99139
67
68 docc = [ 3 0 1 1 ]
69 socc = [ 0 0 0 0 ]
70
71 Molecular formula H2O
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_h2ohsoshfk6311gssc2v
76 restart_file = hsosscf_h2ohsoshfk6311gssc2v.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 Initializing ShellExtent
90 nshell = 13
91 ncell = 54760
92 ave nsh/cell = 1.57922
93 max nsh/cell = 13
94 nuclear repulsion energy = 9.1571164588
95
96 Total integration points = 4049
97 Integrated electron density error = -0.000222256206
98 iter 1 energy = -75.7283928155 delta = 9.87876e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000013249455
101 iter 2 energy = -76.0230744010 delta = 3.28226e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000010214705
104 iter 3 energy = -76.0415239802 delta = 7.48692e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000004493905
107 iter 4 energy = -76.0449076144 delta = 3.22180e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000004563734
110 iter 5 energy = -76.0455899430 delta = 1.64952e-03
111 Total integration points = 24639
112 Integrated electron density error = -0.000004587498
113 iter 6 energy = -76.0456660117 delta = 6.01530e-04
114 Total integration points = 46071
115 Integrated electron density error = 0.000000485541
116 iter 7 energy = -76.0456755361 delta = 2.40650e-04
117 Total integration points = 46071
118 Integrated electron density error = 0.000000485625
119 iter 8 energy = -76.0456767461 delta = 8.18853e-05
120 Total integration points = 46071
121 Integrated electron density error = 0.000000485679
122 iter 9 energy = -76.0456769612 delta = 3.48336e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000485640
125 iter 10 energy = -76.0456769868 delta = 1.27234e-05
126 Total integration points = 46071
127 Integrated electron density error = 0.000000485639
128 iter 11 energy = -76.0456769890 delta = 4.12360e-06
129 Total integration points = 46071
130 Integrated electron density error = 0.000000485643
131 iter 12 energy = -76.0456769891 delta = 1.26266e-06
132 Total integration points = 46071
133 Integrated electron density error = 0.000000485642
134 iter 13 energy = -76.0456769891 delta = 2.66893e-07
135 Total integration points = 46071
136 Integrated electron density error = 0.000000485641
137 iter 14 energy = -76.0456769891 delta = 7.38394e-08
138 Total integration points = 46071
139 Integrated electron density error = 0.000000485641
140 iter 15 energy = -76.0456769891 delta = 2.00379e-08
141
142 HOMO is 1 B2 = -0.497601
143 LUMO is 4 A1 = 0.150997
144
145 total scf energy = -76.0456769891
146
147 SCF::compute: gradient accuracy = 1.0000000e-06
148
149 Initializing ShellExtent
150 nshell = 13
151 ncell = 54760
152 ave nsh/cell = 1.57922
153 max nsh/cell = 13
154 Total integration points = 46071
155 Integrated electron density error = 0.000000485476
156 Total Gradient:
157 1 O 0.0000000000 0.0000000000 0.0142374501
158 2 H 0.0231235974 -0.0000000000 -0.0071187250
159 3 H -0.0231235974 -0.0000000000 -0.0071187250
160
161 Value of the MolecularEnergy: -76.0456769891
162
163
164 Gradient of the MolecularEnergy:
165 1 -0.0160090256
166 2 0.0314279262
167
168 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
169 Function Parameters:
170 value_accuracy = 6.998717e-09 (1.000000e-08) (computed)
171 gradient_accuracy = 6.998717e-07 (1.000000e-06) (computed)
172 hessian_accuracy = 0.000000e+00 (1.000000e-04)
173
174 Molecular Coordinates:
175 IntMolecularCoor Parameters:
176 update_bmat = no
177 scale_bonds = 1.0000000000
178 scale_bends = 1.0000000000
179 scale_tors = 1.0000000000
180 scale_outs = 1.0000000000
181 symmetry_tolerance = 1.000000e-05
182 simple_tolerance = 1.000000e-03
183 coordinate_tolerance = 1.000000e-07
184 have_fixed_values = 0
185 max_update_steps = 100
186 max_update_disp = 0.500000
187 have_fixed_values = 0
188
189 Molecular formula: H2O
190 molecule<Molecule>: (
191 symmetry = c2v
192 unit = "angstrom"
193 { n atoms geometry }={
194 1 O [ 0.0000000000 0.0000000000 0.3693729440]
195 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
196 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
197 }
198 )
199 Atomic Masses:
200 15.99491 1.00783 1.00783
201
202 Bonds:
203 STRE s1 0.96000 1 2 O-H
204 STRE s2 0.96000 1 3 O-H
205 Bends:
206 BEND b1 109.50000 2 1 3 H-O-H
207
208 SymmMolecularCoor Parameters:
209 change_coordinates = no
210 transform_hessian = yes
211 max_kappa2 = 10.000000
212
213 GaussianBasisSet:
214 nbasis = 30
215 nshell = 13
216 nprim = 24
217 name = "6-311G**"
218 Natural Population Analysis:
219 n atom charge ne(S) ne(P) ne(D)
220 1 O -0.905149 3.736351 5.161302 0.007496
221 2 H 0.452574 0.544600 0.002825
222 3 H 0.452574 0.544600 0.002825
223
224 SCF Parameters:
225 maxiter = 100
226 density_reset_frequency = 10
227 level_shift = 0.250000
228
229 HSOSSCF Parameters:
230 charge = 0.0000000000
231 ndocc = 5
232 nsocc = 0
233 docc = [ 3 0 1 1 ]
234 socc = [ 0 0 0 0 ]
235
236 Functional:
237 Standard Density Functional: HFK
238 Sum of Functionals:
239 Integrator:
240 RadialAngularIntegrator:
241 Pruned fine grid employed
242 CPU Wall
243mpqc: 11.24 12.17
244 NAO: 0.03 0.03
245 calc: 10.94 11.87
246 compute gradient: 2.35 2.71
247 nuc rep: 0.00 0.00
248 one electron gradient: 0.03 0.03
249 overlap gradient: 0.01 0.01
250 two electron gradient: 2.31 2.67
251 grad: 2.31 2.67
252 integrate: 1.89 2.22
253 two-body: 0.19 0.21
254 vector: 8.59 9.15
255 density: 0.00 0.01
256 evals: 0.02 0.03
257 extrap: 0.04 0.04
258 fock: 8.27 8.82
259 integrate: 7.59 8.12
260 start thread: 0.12 0.16
261 stop thread: 0.00 0.02
262 input: 0.27 0.27
263 vector: 0.09 0.09
264 density: 0.00 0.00
265 evals: 0.00 0.01
266 extrap: 0.01 0.01
267 fock: 0.06 0.05
268 start thread: 0.00 0.00
269 stop thread: 0.00 0.00
270
271 End Time: Sat Apr 6 13:56:28 2002
272
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