source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsospw916311gssc2v.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: 9.7 KB
RevLine 
[0b990d]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 13:58:10 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_h2ohsospw916311gssc2v
76 restart_file = hsosscf_h2ohsospw916311gssc2v.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 = -76.0596543896 delta = 9.87876e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000009249248
101 iter 2 energy = -76.4090967104 delta = 4.19984e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000008976344
104 iter 3 energy = -76.4146559786 delta = 7.25169e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000004383085
107 iter 4 energy = -76.4166491879 delta = 3.10557e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000004378364
110 iter 5 energy = -76.4170446988 delta = 8.21420e-04
111 Total integration points = 46071
112 Integrated electron density error = 0.000000540146
113 iter 6 energy = -76.4170811645 delta = 2.98206e-04
114 Total integration points = 46071
115 Integrated electron density error = 0.000000540356
116 iter 7 energy = -76.4170822462 delta = 7.58326e-05
117 Total integration points = 46071
118 Integrated electron density error = 0.000000540272
119 iter 8 energy = -76.4170823409 delta = 2.61776e-05
120 Total integration points = 46071
121 Integrated electron density error = 0.000000540279
122 iter 9 energy = -76.4170823572 delta = 1.06235e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000540284
125 iter 10 energy = -76.4170823607 delta = 4.69404e-06
126 Total integration points = 46071
127 Integrated electron density error = 0.000000540294
128 iter 11 energy = -76.4170823613 delta = 2.00170e-06
129 Total integration points = 46071
130 Integrated electron density error = 0.000000540295
131 iter 12 energy = -76.4170823614 delta = 8.42763e-07
132 Total integration points = 46071
133 Integrated electron density error = 0.000000540295
134 iter 13 energy = -76.4170823614 delta = 3.71232e-07
135 Total integration points = 46071
136 Integrated electron density error = 0.000000540294
137 iter 14 energy = -76.4170823614 delta = 1.62581e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000540294
140 iter 15 energy = -76.4170823614 delta = 7.12888e-08
141 Total integration points = 46071
142 Integrated electron density error = 0.000000540294
143 iter 16 energy = -76.4170823614 delta = 3.10845e-08
144 Total integration points = 46071
145 Integrated electron density error = 0.000000540294
146 iter 17 energy = -76.4170823614 delta = 1.42145e-08
147
148 HOMO is 1 B2 = -0.238037
149 LUMO is 4 A1 = 0.009607
150
151 total scf energy = -76.4170823614
152
153 SCF::compute: gradient accuracy = 1.0000000e-06
154
155 Initializing ShellExtent
156 nshell = 13
157 ncell = 54760
158 ave nsh/cell = 1.57922
159 max nsh/cell = 13
160 Total integration points = 46071
161 Integrated electron density error = 0.000000540562
162 Total Gradient:
163 1 O 0.0000000000 0.0000000010 -0.0204694368
164 2 H 0.0006454350 -0.0000000005 0.0102347184
165 3 H -0.0006454351 -0.0000000005 0.0102347184
166
167 Value of the MolecularEnergy: -76.4170823614
168
169
170 Gradient of the MolecularEnergy:
171 1 0.0160357472
172 2 0.0071832103
173
174 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
175 Function Parameters:
176 value_accuracy = 6.164415e-09 (1.000000e-08) (computed)
177 gradient_accuracy = 6.164415e-07 (1.000000e-06) (computed)
178 hessian_accuracy = 0.000000e+00 (1.000000e-04)
179
180 Molecular Coordinates:
181 IntMolecularCoor Parameters:
182 update_bmat = no
183 scale_bonds = 1.0000000000
184 scale_bends = 1.0000000000
185 scale_tors = 1.0000000000
186 scale_outs = 1.0000000000
187 symmetry_tolerance = 1.000000e-05
188 simple_tolerance = 1.000000e-03
189 coordinate_tolerance = 1.000000e-07
190 have_fixed_values = 0
191 max_update_steps = 100
192 max_update_disp = 0.500000
193 have_fixed_values = 0
194
195 Molecular formula: H2O
196 molecule<Molecule>: (
197 symmetry = c2v
198 unit = "angstrom"
199 { n atoms geometry }={
200 1 O [ 0.0000000000 0.0000000000 0.3693729440]
201 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
202 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
203 }
204 )
205 Atomic Masses:
206 15.99491 1.00783 1.00783
207
208 Bonds:
209 STRE s1 0.96000 1 2 O-H
210 STRE s2 0.96000 1 3 O-H
211 Bends:
212 BEND b1 109.50000 2 1 3 H-O-H
213
214 SymmMolecularCoor Parameters:
215 change_coordinates = no
216 transform_hessian = yes
217 max_kappa2 = 10.000000
218
219 GaussianBasisSet:
220 nbasis = 30
221 nshell = 13
222 nprim = 24
223 name = "6-311G**"
224 Natural Population Analysis:
225 n atom charge ne(S) ne(P) ne(D)
226 1 O -0.888367 3.740576 5.141340 0.006451
227 2 H 0.444183 0.552769 0.003048
228 3 H 0.444183 0.552769 0.003048
229
230 SCF Parameters:
231 maxiter = 100
232 density_reset_frequency = 10
233 level_shift = 0.250000
234
235 HSOSSCF Parameters:
236 charge = 0.0000000000
237 ndocc = 5
238 nsocc = 0
239 docc = [ 3 0 1 1 ]
240 socc = [ 0 0 0 0 ]
241
242 Functional:
243 Standard Density Functional: PW91
244 Sum of Functionals:
245 +1.0000000000000000
246 Object of type PW91XFunctional
247 +1.0000000000000000
248 Object of type PW91CFunctional
249 Integrator:
250 RadialAngularIntegrator:
251 Pruned fine grid employed
252 CPU Wall
253mpqc: 55.49 74.67
254 NAO: 0.03 0.03
255 calc: 55.19 74.37
256 compute gradient: 12.44 15.24
257 nuc rep: 0.00 0.00
258 one electron gradient: 0.03 0.03
259 overlap gradient: 0.01 0.01
260 two electron gradient: 12.40 15.20
261 grad: 12.40 15.20
262 integrate: 11.98 14.76
263 two-body: 0.18 0.21
264 vector: 42.75 59.13
265 density: 0.01 0.01
266 evals: 0.01 0.03
267 extrap: 0.04 0.05
268 fock: 42.44 58.78
269 integrate: 41.61 57.99
270 start thread: 0.20 0.17
271 stop thread: 0.00 0.02
272 input: 0.26 0.26
273 vector: 0.08 0.09
274 density: 0.00 0.00
275 evals: 0.01 0.01
276 extrap: 0.01 0.01
277 fock: 0.05 0.05
278 start thread: 0.00 0.00
279 stop thread: 0.00 0.00
280
281 End Time: Sat Apr 6 13:59:24 2002
282
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