source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ob3p86sto3gc1.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: 8.9 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 13:08:28 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 CLSCF::init: total charge = 0
25
26 docc = [ 5 ]
27 nbasis = 7
28
29 CLSCF::init: total charge = 0
30
31 docc = [ 5 ]
32 nbasis = 7
33
34 Molecular formula H2O
35
36 MPQC options:
37 matrixkit = <ReplSCMatrixKit>
38 filename = clscf_h2ob3p86sto3gc1
39 restart_file = clscf_h2ob3p86sto3gc1.ckpt
40 restart = no
41 checkpoint = no
42 savestate = no
43 do_energy = yes
44 do_gradient = yes
45 optimize = no
46 write_pdb = no
47 print_mole = yes
48 print_timings = yes
49
50 SCF::compute: energy accuracy = 1.0000000e-08
51
52 Initializing ShellExtent
53 nshell = 4
54 ncell = 26912
55 ave nsh/cell = 1.20363
56 max nsh/cell = 4
57 integral intermediate storage = 31876 bytes
58 integral cache = 31967676 bytes
59 Using symmetric orthogonalization.
60 n(SO): 7
61 Maximum orthogonalization residual = 1.9104
62 Minimum orthogonalization residual = 0.344888
63 Using symmetric orthogonalization.
64 n(SO): 7
65 Maximum orthogonalization residual = 1.9104
66 Minimum orthogonalization residual = 0.344888
67 Using guess wavefunction as starting vector
68
69 SCF::compute: energy accuracy = 1.0000000e-06
70
71 integral intermediate storage = 31876 bytes
72 integral cache = 31967676 bytes
73 Starting from core Hamiltonian guess
74
75 nuclear repulsion energy = 9.1571164588
76
77 733 integrals
78 iter 1 energy = -74.6468200575 delta = 7.47196e-01
79 733 integrals
80 iter 2 energy = -74.9403205745 delta = 2.23216e-01
81 733 integrals
82 iter 3 energy = -74.9595428818 delta = 6.69340e-02
83 733 integrals
84 iter 4 energy = -74.9606520926 delta = 2.02576e-02
85 733 integrals
86 iter 5 energy = -74.9607020706 delta = 4.09811e-03
87 733 integrals
88 iter 6 energy = -74.9607024821 delta = 3.66040e-04
89 733 integrals
90 iter 7 energy = -74.9607024827 delta = 1.47732e-05
91
92 HOMO is 5 A = -0.386942
93 LUMO is 6 A = 0.592900
94
95 total scf energy = -74.9607024827
96
97 nuclear repulsion energy = 9.1571164588
98
99 Total integration points = 4049
100 Integrated electron density error = 0.000133309377
101 iter 1 energy = -75.4992666672 delta = 7.72168e-01
102 Total integration points = 11317
103 Integrated electron density error = 0.000020356510
104 iter 2 energy = -75.4996409059 delta = 1.06203e-02
105 Total integration points = 11317
106 Integrated electron density error = 0.000020324395
107 iter 3 energy = -75.4996442990 delta = 1.54575e-03
108 Total integration points = 46071
109 Integrated electron density error = 0.000001554424
110 iter 4 energy = -75.4996390199 delta = 3.73248e-04
111 Total integration points = 46071
112 Integrated electron density error = 0.000001554438
113 iter 5 energy = -75.4996390354 delta = 7.97589e-05
114 Total integration points = 46071
115 Integrated electron density error = 0.000001554354
116 iter 6 energy = -75.4996390354 delta = 1.64837e-07
117
118 HOMO is 5 A = -0.160690
119 LUMO is 6 A = 0.328151
120
121 total scf energy = -75.4996390354
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Initializing ShellExtent
126 nshell = 4
127 ncell = 26912
128 ave nsh/cell = 1.20363
129 max nsh/cell = 4
130 Total integration points = 46071
131 Integrated electron density error = 0.000001554508
132 Total Gradient:
133 1 O -0.0000000000 -0.0000000000 -0.1108341015
134 2 H -0.0342450316 0.0000000000 0.0554170508
135 3 H 0.0342450316 0.0000000000 0.0554170508
136
137 Value of the MolecularEnergy: -75.4996390354
138
139
140 Gradient of the MolecularEnergy:
141 1 0.0946009414
142 2 -0.0194211118
143
144 Closed Shell Kohn-Sham (CLKS) Parameters:
145 Function Parameters:
146 value_accuracy = 1.138908e-09 (1.000000e-08) (computed)
147 gradient_accuracy = 1.138908e-07 (1.000000e-06) (computed)
148 hessian_accuracy = 0.000000e+00 (1.000000e-04)
149
150 Molecular Coordinates:
151 IntMolecularCoor Parameters:
152 update_bmat = no
153 scale_bonds = 1.0000000000
154 scale_bends = 1.0000000000
155 scale_tors = 1.0000000000
156 scale_outs = 1.0000000000
157 symmetry_tolerance = 1.000000e-05
158 simple_tolerance = 1.000000e-03
159 coordinate_tolerance = 1.000000e-07
160 have_fixed_values = 0
161 max_update_steps = 100
162 max_update_disp = 0.500000
163 have_fixed_values = 0
164
165 Molecular formula: H2O
166 molecule<Molecule>: (
167 symmetry = c1
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 O [ 0.0000000000 0.0000000000 0.3693729440]
171 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
172 3 H [ -0.7839758990 0.0000000000 -0.1846864720]
173 }
174 )
175 Atomic Masses:
176 15.99491 1.00783 1.00783
177
178 Bonds:
179 STRE s1 0.96000 1 2 O-H
180 STRE s2 0.96000 1 3 O-H
181 Bends:
182 BEND b1 109.50000 2 1 3 H-O-H
183
184 SymmMolecularCoor Parameters:
185 change_coordinates = no
186 transform_hessian = yes
187 max_kappa2 = 10.000000
188
189 GaussianBasisSet:
190 nbasis = 7
191 nshell = 4
192 nprim = 12
193 name = "STO-3G"
194 Natural Population Analysis:
195 n atom charge ne(S) ne(P)
196 1 O -0.410050 3.748903 4.661147
197 2 H 0.205025 0.794975
198 3 H 0.205025 0.794975
199
200 SCF Parameters:
201 maxiter = 40
202 density_reset_frequency = 10
203 level_shift = 0.000000
204
205 CLSCF Parameters:
206 charge = 0.0000000000
207 ndocc = 5
208 docc = [ 5 ]
209
210 Functional:
211 Standard Density Functional: B3P86
212 Sum of Functionals:
213 +0.8000000000000000
214 Object of type SlaterXFunctional
215 +0.7200000000000000
216 Object of type Becke88XFunctional
217 +0.8100000000000001
218 Object of type P86CFunctional
219 +1.0000000000000000
220 Object of type VWN1LCFunctional
221 Integrator:
222 RadialAngularIntegrator:
223 Pruned fine grid employed
224 The following keywords in "clscf_h2ob3p86sto3gc1.in" were ignored:
225 mpqc:mole:guess_wavefunction:multiplicity
226 mpqc:mole:multiplicity
227
228 CPU Wall
229mpqc: 3.42 4.00
230 NAO: 0.01 0.00
231 calc: 3.28 3.87
232 compute gradient: 1.44 1.71
233 nuc rep: 0.00 0.00
234 one electron gradient: 0.00 0.00
235 overlap gradient: 0.00 0.00
236 two electron gradient: 1.44 1.71
237 grad: 1.44 1.71
238 integrate: 1.29 1.55
239 two-body: 0.02 0.03
240 contribution: 0.00 0.01
241 start thread: 0.00 0.01
242 stop thread: 0.00 0.00
243 setup: 0.02 0.02
244 vector: 1.83 2.16
245 density: 0.00 0.00
246 evals: 0.00 0.00
247 extrap: 0.01 0.00
248 fock: 1.66 1.99
249 accum: 0.00 0.00
250 init pmax: 0.00 0.00
251 integrate: 1.64 1.98
252 local data: 0.00 0.00
253 setup: 0.00 0.00
254 start thread: 0.02 0.00
255 stop thread: 0.00 0.00
256 sum: 0.00 0.00
257 symm: 0.00 0.00
258 vector: 0.02 0.02
259 density: 0.00 0.00
260 evals: 0.00 0.00
261 extrap: 0.00 0.00
262 fock: 0.01 0.01
263 accum: 0.00 0.00
264 ao_gmat: 0.00 0.01
265 start thread: 0.00 0.00
266 stop thread: 0.00 0.00
267 init pmax: 0.00 0.00
268 local data: 0.00 0.00
269 setup: 0.00 0.00
270 sum: 0.00 0.00
271 symm: 0.01 0.00
272 input: 0.13 0.13
273
274 End Time: Sat Apr 6 13:08:32 2002
275
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