source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_b3lyp.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 8.4 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 14:02:38 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 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 CLSCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 2 1
23 Maximum orthogonalization residual = 1.91709
24 Minimum orthogonalization residual = 0.341238
25 docc = [ 3 0 1 1 ]
26 nbasis = 7
27
28 CLSCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 integral intermediate storage = 31876 bytes
35 integral cache = 7967676 bytes
36 nuclear repulsion energy = 9.2104861547
37
38 565 integrals
39 iter 1 energy = -74.6502873692 delta = 7.46840e-01
40 565 integrals
41 iter 2 energy = -74.9396377448 delta = 2.26644e-01
42 565 integrals
43 iter 3 energy = -74.9587707069 delta = 6.77230e-02
44 565 integrals
45 iter 4 energy = -74.9598296477 delta = 1.97077e-02
46 565 integrals
47 iter 5 energy = -74.9598805126 delta = 4.60729e-03
48 565 integrals
49 iter 6 energy = -74.9598807963 delta = 3.15131e-04
50 565 integrals
51 iter 7 energy = -74.9598807973 delta = 2.01451e-05
52
53 HOMO is 1 B2 = -0.387218
54 LUMO is 4 A1 = 0.598273
55
56 total scf energy = -74.9598807973
57
58 Projecting the guess density.
59
60 The number of electrons in the guess density = 10
61 Using symmetric orthogonalization.
62 n(SO): 14 2 9 5
63 Maximum orthogonalization residual = 4.47996
64 Minimum orthogonalization residual = 0.0185137
65 The number of electrons in the projected density = 9.99141
66
67 docc = [ 3 0 1 1 ]
68 nbasis = 30
69
70 Molecular formula H2O
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_clks_b3lyp
75 restart_file = methods_clks_b3lyp.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 Initializing ShellExtent
89 nshell = 13
90 ncell = 54760
91 ave nsh/cell = 1.57949
92 max nsh/cell = 13
93 integral intermediate storage = 260598 bytes
94 integral cache = 15731962 bytes
95 nuclear repulsion energy = 9.2104861547
96
97 Total integration points = 4049
98 Integrated electron density error = -0.000245176044
99 iter 1 energy = -76.0522605781 delta = 9.87174e-02
100 Total integration points = 11317
101 Integrated electron density error = -0.000007832966
102 iter 2 energy = -76.3999442637 delta = 4.55324e-02
103 Total integration points = 11317
104 Integrated electron density error = -0.000011352812
105 iter 3 energy = -76.3981096574 delta = 1.01903e-02
106 Total integration points = 11317
107 Integrated electron density error = -0.000008771473
108 iter 4 energy = -76.4093610886 delta = 5.31525e-03
109 Total integration points = 46071
110 Integrated electron density error = 0.000000612983
111 iter 5 energy = -76.4094943757 delta = 5.11205e-04
112 Total integration points = 46071
113 Integrated electron density error = 0.000000612765
114 iter 6 energy = -76.4094975452 delta = 8.08642e-05
115 Total integration points = 46071
116 Integrated electron density error = 0.000000612545
117 iter 7 energy = -76.4094975519 delta = 7.12030e-06
118 Total integration points = 46071
119 Integrated electron density error = 0.000000612545
120 iter 8 energy = -76.4094975520 delta = 5.92782e-07
121 Total integration points = 46071
122 Integrated electron density error = 0.000000612545
123 iter 9 energy = -76.4094975520 delta = 3.26563e-08
124
125 HOMO is 1 B2 = -0.294739
126 LUMO is 4 A1 = 0.034084
127
128 total scf energy = -76.4094975520
129
130 SCF::compute: gradient accuracy = 1.0000000e-06
131
132 Initializing ShellExtent
133 nshell = 13
134 ncell = 54760
135 ave nsh/cell = 1.57949
136 max nsh/cell = 13
137 Total integration points = 46071
138 Integrated electron density error = 0.000000612737
139 Total Gradient:
140 1 O -0.0000000000 0.0000000000 -0.0189178257
141 2 H 0.0006002553 0.0000000000 0.0094589128
142 3 H -0.0006002553 -0.0000000000 0.0094589128
143
144 Value of the MolecularEnergy: -76.4094975520
145
146
147 Gradient of the MolecularEnergy:
148 1 -0.0000000000
149 2 0.0000000000
150 3 -0.0189178257
151 4 0.0006002553
152 5 0.0000000000
153 6 0.0094589128
154 7 -0.0006002553
155 8 -0.0000000000
156 9 0.0094589128
157
158 Closed Shell Kohn-Sham (CLKS) Parameters:
159 Function Parameters:
160 value_accuracy = 5.109985e-09 (1.000000e-08) (computed)
161 gradient_accuracy = 5.109985e-07 (1.000000e-06) (computed)
162 hessian_accuracy = 0.000000e+00 (1.000000e-04)
163
164 Molecule:
165 Molecular formula: H2O
166 molecule<Molecule>: (
167 symmetry = c2v
168 unit = "angstrom"
169 { n atoms geometry }={
170 1 O [ 0.0000000000 0.0000000000 0.3700000000]
171 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
172 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
173 }
174 )
175 Atomic Masses:
176 15.99491 1.00783 1.00783
177
178 GaussianBasisSet:
179 nbasis = 30
180 nshell = 13
181 nprim = 24
182 name = "6-311G**"
183 SCF Parameters:
184 maxiter = 40
185 density_reset_frequency = 10
186 level_shift = 0.000000
187
188 CLSCF Parameters:
189 charge = 0.0000000000
190 ndocc = 5
191 docc = [ 3 0 1 1 ]
192
193 Functional:
194 Sum of Functionals:
195 +0.8000000000000000
196 Object of type SlaterXFunctional
197 +0.7200000000000000
198 Object of type Becke88XFunctional
199 +0.1900000000000000
200 Object of type VWN3LCFunctional
201 +0.8100000000000001
202 Object of type LYPCFunctional
203 Integrator:
204 RadialAngularIntegrator:
205 Pruned fine grid employed
206 CPU Wall
207mpqc: 20.74 26.32
208 calc: 20.51 26.10
209 compute gradient: 11.06 13.43
210 nuc rep: 0.00 0.00
211 one electron gradient: 0.03 0.02
212 overlap gradient: 0.01 0.01
213 two electron gradient: 11.02 13.39
214 grad: 11.02 13.39
215 integrate: 10.60 12.95
216 two-body: 0.18 0.21
217 contribution: 0.08 0.10
218 start thread: 0.08 0.08
219 stop thread: 0.00 0.02
220 setup: 0.10 0.11
221 vector: 9.45 12.67
222 density: 0.00 0.00
223 evals: 0.00 0.01
224 extrap: 0.03 0.01
225 fock: 9.18 12.39
226 accum: 0.00 0.00
227 init pmax: 0.00 0.00
228 integrate: 8.92 12.11
229 local data: 0.01 0.00
230 setup: 0.04 0.03
231 start thread: 0.10 0.11
232 stop thread: 0.00 0.01
233 sum: 0.00 0.00
234 symm: 0.03 0.04
235 input: 0.22 0.22
236 vector: 0.05 0.04
237 density: 0.01 0.00
238 evals: 0.01 0.00
239 extrap: 0.01 0.01
240 fock: 0.01 0.02
241 accum: 0.00 0.00
242 ao_gmat: 0.00 0.01
243 start thread: 0.00 0.00
244 stop thread: 0.00 0.00
245 init pmax: 0.00 0.00
246 local data: 0.00 0.00
247 setup: 0.01 0.01
248 sum: 0.00 0.00
249 symm: 0.00 0.01
250
251 End Time: Sat Apr 6 14:03:04 2002
252
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