source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbpw916311gssc2v.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: 9.8 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 13:52:47 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_h2ohsosbpw916311gssc2v
76 restart_file = hsosscf_h2ohsosbpw916311gssc2v.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 = -76.0837989637 delta = 9.87876e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000009569894
101 iter 2 energy = -76.4295929463 delta = 4.14460e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000008965570
104 iter 3 energy = -76.4358062962 delta = 7.37657e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000004409421
107 iter 4 energy = -76.4374513853 delta = 3.10506e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000004406712
110 iter 5 energy = -76.4379518936 delta = 9.35044e-04
111 Total integration points = 24639
112 Integrated electron density error = -0.000004412458
113 iter 6 energy = -76.4379940806 delta = 3.43862e-04
114 Total integration points = 46071
115 Integrated electron density error = 0.000000539547
116 iter 7 energy = -76.4379968109 delta = 8.93160e-05
117 Total integration points = 46071
118 Integrated electron density error = 0.000000539527
119 iter 8 energy = -76.4379969400 delta = 3.05387e-05
120 Total integration points = 46071
121 Integrated electron density error = 0.000000539539
122 iter 9 energy = -76.4379969623 delta = 1.24748e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000539527
125 iter 10 energy = -76.4379969662 delta = 5.14483e-06
126 Total integration points = 46071
127 Integrated electron density error = 0.000000539530
128 iter 11 energy = -76.4379969669 delta = 2.31724e-06
129 Total integration points = 46071
130 Integrated electron density error = 0.000000539530
131 iter 12 energy = -76.4379969670 delta = 9.11689e-07
132 Total integration points = 46071
133 Integrated electron density error = 0.000000539532
134 iter 13 energy = -76.4379969670 delta = 3.70395e-07
135 Total integration points = 46071
136 Integrated electron density error = 0.000000539533
137 iter 14 energy = -76.4379969670 delta = 1.70086e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000539533
140 iter 15 energy = -76.4379969670 delta = 7.25600e-08
141 Total integration points = 46071
142 Integrated electron density error = 0.000000539533
143 iter 16 energy = -76.4379969670 delta = 2.85427e-08
144 Total integration points = 46071
145 Integrated electron density error = 0.000000539533
146 iter 17 energy = -76.4379969670 delta = 1.54652e-08
147
148 HOMO is 1 B2 = -0.237736
149 LUMO is 4 A1 = 0.021275
150
151 total scf energy = -76.4379969670
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 = 0.000000539673
162 Total Gradient:
163 1 O -0.0000000010 0.0000000003 -0.0205630102
164 2 H 0.0006469400 -0.0000000006 0.0102815055
165 3 H -0.0006469389 0.0000000003 0.0102815047
166
167 Value of the MolecularEnergy: -76.4379969670
168
169
170 Gradient of the MolecularEnergy:
171 1 0.0161093505
172 2 0.0072138129
173
174 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
175 Function Parameters:
176 value_accuracy = 5.475548e-09 (1.000000e-08) (computed)
177 gradient_accuracy = 5.475548e-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 -0.886875 3.740708 5.139757 0.006410
227 2 H 0.443437 0.553506 0.003057
228 3 H 0.443437 0.553506 0.003057
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: BPW91
244 Sum of Functionals:
245 +1.0000000000000000
246 Object of type SlaterXFunctional
247 +1.0000000000000000
248 Object of type Becke88XFunctional
249 +1.0000000000000000
250 Object of type PW91CFunctional
251 Integrator:
252 RadialAngularIntegrator:
253 Pruned fine grid employed
254 CPU Wall
255mpqc: 47.41 65.24
256 NAO: 0.03 0.03
257 calc: 47.11 64.95
258 compute gradient: 11.96 14.68
259 nuc rep: 0.00 0.00
260 one electron gradient: 0.03 0.03
261 overlap gradient: 0.01 0.01
262 two electron gradient: 11.92 14.64
263 grad: 11.91 14.64
264 integrate: 11.48 14.19
265 two-body: 0.20 0.21
266 vector: 35.15 50.26
267 density: 0.00 0.01
268 evals: 0.02 0.03
269 extrap: 0.07 0.05
270 fock: 34.81 49.91
271 integrate: 34.06 49.12
272 start thread: 0.17 0.17
273 stop thread: 0.00 0.02
274 input: 0.27 0.26
275 vector: 0.09 0.09
276 density: 0.01 0.00
277 evals: 0.00 0.01
278 extrap: 0.02 0.01
279 fock: 0.04 0.05
280 start thread: 0.00 0.00
281 stop thread: 0.00 0.00
282
283 End Time: Sat Apr 6 13:53:52 2002
284
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