source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_beh2hfs631gsauto.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
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n65
7 Start Time: Sun Jan 9 18:53:08 2005
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/cljanss/src/SC/lib/atominfo.kv.
17 Molecule: setting point group to d2h
18
19 IntCoorGen: generated 4 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 3 coordinates
23 found 1 variable coordinates
24 found 0 constant coordinates
25 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
26 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
28 CLSCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(basis): 3 0 0 0 0 2 1 1
34 Maximum orthogonalization residual = 1.75715
35 Minimum orthogonalization residual = 0.23583
36 docc = [ 2 0 0 0 0 1 0 0 ]
37 nbasis = 7
38
39 CLSCF::init: total charge = 0
40
41 Projecting guess wavefunction into the present basis set
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 15938 bytes
46 integral cache = 31983614 bytes
47 nuclear repulsion energy = 3.3712749033
48
49 565 integrals
50 iter 1 energy = -15.5404442299 delta = 4.82609e-01
51 565 integrals
52 iter 2 energy = -15.5594884008 delta = 5.48319e-02
53 565 integrals
54 iter 3 energy = -15.5598193345 delta = 8.77771e-03
55 565 integrals
56 iter 4 energy = -15.5598237840 delta = 1.21912e-03
57 565 integrals
58 iter 5 energy = -15.5598237944 delta = 6.16808e-05
59
60 HOMO is 1 B1u = -0.420749
61 LUMO is 1 B2u = 0.211921
62
63 total scf energy = -15.5598237944
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 6
68 Using symmetric orthogonalization.
69 n(basis): 8 1 1 1 0 4 2 2
70 Maximum orthogonalization residual = 4.57475
71 Minimum orthogonalization residual = 0.0133336
72 The number of electrons in the projected density = 5.99821
73
74 docc = [ 2 0 0 0 0 1 0 0 ]
75 nbasis = 19
76
77 Molecular formula H2Be
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = dft_beh2hfs631gsauto
82 restart_file = dft_beh2hfs631gsauto.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93
94 SCF::compute: energy accuracy = 1.0000000e-08
95
96 integral intermediate storage = 118164 bytes
97 integral cache = 31878796 bytes
98 nuclear repulsion energy = 3.3712749033
99
100 19058 integrals
101 Total integration points = 4049
102 Integrated electron density error = -0.000041129162
103 iter 1 energy = -15.2897689028 delta = 1.68370e-01
104 19107 integrals
105 Total integration points = 11317
106 Integrated electron density error = 0.000016628573
107 iter 2 energy = -15.3185607497 delta = 6.12729e-02
108 19104 integrals
109 Total integration points = 11317
110 Integrated electron density error = 0.000017112371
111 iter 3 energy = -15.3208711423 delta = 1.29295e-02
112 19107 integrals
113 Total integration points = 24639
114 Integrated electron density error = 0.000002276129
115 iter 4 energy = -15.3210485624 delta = 3.21677e-03
116 19098 integrals
117 Total integration points = 24639
118 Integrated electron density error = 0.000002300679
119 iter 5 energy = -15.3210647128 delta = 7.08301e-04
120 19108 integrals
121 Total integration points = 46071
122 Integrated electron density error = 0.000000107768
123 iter 6 energy = -15.3210614901 delta = 5.06048e-06
124 19105 integrals
125 Total integration points = 46071
126 Integrated electron density error = 0.000000107768
127 iter 7 energy = -15.3210614903 delta = 6.84029e-07
128 19107 integrals
129 Total integration points = 46071
130 Integrated electron density error = 0.000000107770
131 iter 8 energy = -15.3210614903 delta = 3.18134e-06
132 19106 integrals
133 Total integration points = 46071
134 Integrated electron density error = 0.000000107769
135 iter 9 energy = -15.3210614904 delta = 1.67927e-06
136 19108 integrals
137 Total integration points = 46071
138 Integrated electron density error = 0.000000107772
139 iter 10 energy = -15.3210614904 delta = 1.39847e-07
140 19108 integrals
141 Total integration points = 46071
142 Integrated electron density error = 0.000000107772
143 iter 11 energy = -15.3210614904 delta = 1.29918e-08
144
145 HOMO is 1 B1u = -0.223637
146 LUMO is 1 B3u = -0.022084
147
148 total scf energy = -15.3210614904
149
150 SCF::compute: gradient accuracy = 1.0000000e-06
151
152 Total integration points = 46071
153 Integrated electron density error = 0.000000107066
154 Total Gradient:
155 1 Be -0.0000000000 -0.0000000000 -0.0000000000
156 2 H -0.0000000000 -0.0000000000 -0.0108946627
157 3 H 0.0000000000 0.0000000000 0.0108946628
158Value of the MolecularEnergy: -15.3210614904
159
160
161 Gradient of the MolecularEnergy:
162 1 -0.0154073798
163
164 Closed Shell Kohn-Sham (CLKS) Parameters:
165 Function Parameters:
166 value_accuracy = 5.120698e-12 (1.000000e-08) (computed)
167 gradient_accuracy = 5.120698e-10 (1.000000e-06) (computed)
168 hessian_accuracy = 0.000000e+00 (1.000000e-04)
169
170 Molecular Coordinates:
171 IntMolecularCoor Parameters:
172 update_bmat = no
173 scale_bonds = 1.0000000000
174 scale_bends = 1.0000000000
175 scale_tors = 1.0000000000
176 scale_outs = 1.0000000000
177 symmetry_tolerance = 1.000000e-05
178 simple_tolerance = 1.000000e-03
179 coordinate_tolerance = 1.000000e-07
180 have_fixed_values = 0
181 max_update_steps = 100
182 max_update_disp = 0.500000
183 have_fixed_values = 0
184
185 Molecular formula: H2Be
186 molecule<Molecule>: (
187 symmetry = d2h
188 unit = "angstrom"
189 { n atoms geometry }={
190 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
191 2 H [ 0.0000000000 0.0000000000 1.3342153178]
192 3 H [ 0.0000000000 0.0000000000 -1.3342153178]
193 }
194 )
195 Atomic Masses:
196 9.01218 1.00783 1.00783
197
198 Bonds:
199 STRE s1 1.33421 1 2 Be-H
200 STRE s2 1.33421 1 3 Be-H
201 Bends:
202 LINIP b1 0.00000 2 1 3 H-Be-H
203 LINOP b2 0.00000 2 1 3 H-Be-H
204
205 SymmMolecularCoor Parameters:
206 change_coordinates = no
207 transform_hessian = yes
208 max_kappa2 = 10.000000
209
210 GaussianBasisSet:
211 nbasis = 19
212 nshell = 8
213 nprim = 19
214 name = "6-31G*"
215 Natural Population Analysis:
216 n atom charge ne(S) ne(P) ne(D)
217 1 Be 1.030340 2.829055 0.138537 0.002068
218 2 H -0.515170 1.515170
219 3 H -0.515170 1.515170
220
221 SCF Parameters:
222 maxiter = 40
223 density_reset_frequency = 10
224 level_shift = 0.000000
225
226 CLSCF Parameters:
227 charge = 0.0000000000
228 ndocc = 3
229 docc = [ 2 0 0 0 0 1 0 0 ]
230
231 Functional:
232 Standard Density Functional: HFS
233 Sum of Functionals:
234 +1.0000000000000000
235 Object of type SlaterXFunctional
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 The following keywords in "dft_beh2hfs631gsauto.in" were ignored:
240 mpqc:mole:guess_wavefunction:multiplicity
241 mpqc:mole:multiplicity
242
243 CPU Wall
244mpqc: 3.30 3.30
245 NAO: 0.01 0.01
246 calc: 3.19 3.18
247 compute gradient: 0.82 0.81
248 nuc rep: 0.00 0.00
249 one electron gradient: 0.00 0.01
250 overlap gradient: 0.01 0.00
251 two electron gradient: 0.81 0.80
252 grad: 0.81 0.80
253 integrate: 0.66 0.66
254 two-body: 0.03 0.02
255 contribution: 0.01 0.01
256 start thread: 0.01 0.01
257 stop thread: 0.00 0.00
258 setup: 0.02 0.01
259 vector: 2.37 2.37
260 density: 0.00 0.00
261 evals: 0.01 0.01
262 extrap: 0.01 0.02
263 fock: 2.22 2.21
264 accum: 0.00 0.00
265 init pmax: 0.00 0.00
266 integrate: 2.07 2.07
267 local data: 0.00 0.00
268 setup: 0.04 0.03
269 start thread: 0.02 0.02
270 stop thread: 0.00 0.00
271 sum: 0.00 0.00
272 symm: 0.03 0.03
273 input: 0.10 0.10
274 vector: 0.02 0.02
275 density: 0.00 0.00
276 evals: 0.01 0.00
277 extrap: 0.00 0.00
278 fock: 0.01 0.01
279 accum: 0.00 0.00
280 ao_gmat: 0.00 0.00
281 start thread: 0.00 0.00
282 stop thread: 0.00 0.00
283 init pmax: 0.00 0.00
284 local data: 0.00 0.00
285 setup: 0.00 0.01
286 sum: 0.00 0.00
287 symm: 0.01 0.01
288
289 End Time: Sun Jan 9 18:53:12 2005
290
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