source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2okmlyp6311gssc2v.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: 10.4 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:11:37 2006
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 2 1
33 Maximum orthogonalization residual = 1.9104
34 Minimum orthogonalization residual = 0.344888
35 docc = [ 3 0 1 1 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 nuclear repulsion energy = 9.1571164588
45
46 integral intermediate storage = 16350 bytes
47 integral cache = 31983202 bytes
48 Beginning iterations. Basis is STO-3G.
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 1 B2 = -0.386942
65 LUMO is 4 A1 = 0.592900
66
67 total scf energy = -74.9607024827
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 10
72 Using symmetric orthogonalization.
73 n(basis): 14 2 9 5
74 Maximum orthogonalization residual = 4.46641
75 Minimum orthogonalization residual = 0.0188915
76 The number of electrons in the projected density = 9.99139
77
78 docc = [ 3 0 1 1 ]
79 nbasis = 30
80
81 Molecular formula H2O
82
83 The following keywords in "./clscf_h2okmlyp6311gssc2v.in" were ignored:
84 mpqc:mole:guess_wavefunction:multiplicity
85 mpqc:mole:multiplicity
86
87 MPQC options:
88 matrixkit = <ReplSCMatrixKit>
89 filename = ./clscf_h2okmlyp6311gssc2v
90 restart_file = ./clscf_h2okmlyp6311gssc2v.ckpt
91 restart = no
92 checkpoint = no
93 savestate = no
94 do_energy = yes
95 do_gradient = yes
96 optimize = no
97 write_pdb = no
98 print_mole = yes
99 print_timings = yes
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 nuclear repulsion energy = 9.1571164588
104
105 integral intermediate storage = 131227 bytes
106 integral cache = 31861333 bytes
107 Beginning iterations. Basis is 6-311G**.
108 76100 integrals
109 Total integration points = 4009
110 Integrated electron density error = -0.000225020539
111 iter 1 energy = -75.9632491684 delta = 9.87876e-02
112 76172 integrals
113 Total integration points = 11317
114 Integrated electron density error = -0.000009320720
115 iter 2 energy = -76.2958440109 delta = 4.05452e-02
116 76171 integrals
117 Total integration points = 11317
118 Integrated electron density error = -0.000009329523
119 iter 3 energy = -76.3020574518 delta = 6.66886e-03
120 76172 integrals
121 Total integration points = 24503
122 Integrated electron density error = -0.000005816119
123 iter 4 energy = -76.3040519678 delta = 2.72567e-03
124 76171 integrals
125 Total integration points = 24503
126 Integrated electron density error = -0.000005834283
127 iter 5 energy = -76.3042664601 delta = 7.79900e-04
128 76172 integrals
129 Total integration points = 46071
130 Integrated electron density error = 0.000000507889
131 iter 6 energy = -76.3042749250 delta = 2.30628e-04
132 76171 integrals
133 Total integration points = 46071
134 Integrated electron density error = 0.000000507836
135 iter 7 energy = -76.3042750911 delta = 2.87286e-05
136 76172 integrals
137 Total integration points = 46071
138 Integrated electron density error = 0.000000507829
139 iter 8 energy = -76.3042750973 delta = 5.55255e-06
140 76171 integrals
141 Total integration points = 46071
142 Integrated electron density error = 0.000000507831
143 iter 9 energy = -76.3042750974 delta = 8.02843e-07
144 76172 integrals
145 Total integration points = 46071
146 Integrated electron density error = 0.000000507834
147 iter 10 energy = -76.3042750974 delta = 1.19093e-07
148 76172 integrals
149 Total integration points = 46071
150 Integrated electron density error = 0.000000507834
151 iter 11 energy = -76.3042750974 delta = 1.08301e-08
152
153 HOMO is 1 B2 = -0.413452
154 LUMO is 4 A1 = 0.069912
155
156 total scf energy = -76.3042750974
157
158 SCF::compute: gradient accuracy = 1.0000000e-06
159
160 Total integration points = 46071
161 Integrated electron density error = 0.000000507630
162 Total Gradient:
163 1 O -0.0000000000 0.0000000000 0.0070119543
164 2 H 0.0173497152 0.0000000000 -0.0035059772
165 3 H -0.0173497152 -0.0000000000 -0.0035059772
166
167 Value of the MolecularEnergy: -76.3042750974
168
169
170 Gradient of the MolecularEnergy:
171 1 -0.0091123567
172 2 0.0246896971
173
174 Closed Shell Kohn-Sham (CLKS) Parameters:
175 Function Parameters:
176 value_accuracy = 6.296136e-10 (1.000000e-08) (computed)
177 gradient_accuracy = 6.296136e-08 (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 Electronic basis:
220 GaussianBasisSet:
221 nbasis = 30
222 nshell = 13
223 nprim = 24
224 name = "6-311G**"
225 Natural Population Analysis:
226 n atom charge ne(S) ne(P) ne(D)
227 1 O -0.917749 3.737666 5.172880 0.007203
228 2 H 0.458874 0.538181 0.002945
229 3 H 0.458874 0.538181 0.002945
230
231 SCF Parameters:
232 maxiter = 100
233 density_reset_frequency = 10
234 level_shift = 0.000000
235
236 CLSCF Parameters:
237 charge = 0.0000000000
238 ndocc = 5
239 docc = [ 3 0 1 1 ]
240
241 Functional:
242 Standard Density Functional: KMLYP
243 Sum of Functionals:
244 +0.5570000000000001 Hartree-Fock Exchange
245 +0.4430000000000000
246 Object of type SlaterXFunctional
247 +0.5520000000000000
248 Object of type VWN1LCFunctional
249 +0.4480000000000000
250 Object of type LYPCFunctional
251 Integrator:
252 RadialAngularIntegrator:
253 Pruned fine grid employed
254 CPU Wall
255mpqc: 11.69 11.72
256 NAO: 0.01 0.01
257 calc: 11.62 11.64
258 compute gradient: 6.30 6.31
259 nuc rep: 0.00 0.00
260 one electron gradient: 0.01 0.01
261 overlap gradient: 0.00 0.00
262 two electron gradient: 6.29 6.30
263 grad: 6.29 6.30
264 integrate: 6.16 6.18
265 two-body: 0.07 0.07
266 contribution: 0.06 0.05
267 start thread: 0.06 0.05
268 stop thread: 0.00 0.00
269 setup: 0.02 0.02
270 vector: 5.32 5.32
271 density: 0.00 0.00
272 evals: 0.02 0.00
273 extrap: 0.00 0.01
274 fock: 5.23 5.25
275 accum: 0.00 0.00
276 init pmax: 0.00 0.00
277 integrate: 5.11 5.11
278 local data: 0.00 0.00
279 setup: 0.01 0.01
280 start thread: 0.09 0.09
281 stop thread: 0.00 0.00
282 sum: 0.00 0.00
283 symm: 0.01 0.01
284 input: 0.06 0.07
285 vector: 0.01 0.01
286 density: 0.00 0.00
287 evals: 0.00 0.00
288 extrap: 0.00 0.00
289 fock: 0.01 0.01
290 accum: 0.00 0.00
291 ao_gmat: 0.00 0.00
292 start thread: 0.00 0.00
293 stop thread: 0.00 0.00
294 init pmax: 0.00 0.00
295 local data: 0.00 0.00
296 setup: 0.00 0.00
297 sum: 0.00 0.00
298 symm: 0.00 0.00
299
300 End Time: Tue Feb 21 01:11:49 2006
301
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