source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_mgh2hfsultrafine631gsd2h.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: 10.2 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@n95
7 Start Time: Sun Jan 9 18:51:13 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
18 IntCoorGen: generated 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/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 0 0 0 3 2 2
33 Maximum orthogonalization residual = 1.66543
34 Minimum orthogonalization residual = 0.375272
35 docc = [ 3 0 0 0 0 2 1 1 ]
36 nbasis = 11
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 integral intermediate storage = 20487 bytes
45 integral cache = 31978457 bytes
46 nuclear repulsion energy = 7.5473088412
47
48 2795 integrals
49 iter 1 energy = -197.8416863647 delta = 6.08897e-01
50 2777 integrals
51 iter 2 energy = -198.1927070034 delta = 1.70879e-01
52 2797 integrals
53 iter 3 energy = -198.1974005703 delta = 1.38106e-02
54 2793 integrals
55 iter 4 energy = -198.1975277461 delta = 2.88222e-03
56 2797 integrals
57 iter 5 energy = -198.1975318746 delta = 5.78383e-04
58 2785 integrals
59 iter 6 energy = -198.1975319061 delta = 7.59570e-05
60 2797 integrals
61 iter 7 energy = -198.1975319254 delta = 8.90268e-06
62
63 HOMO is 2 B1u = -0.242936
64 LUMO is 4 Ag = 0.423035
65
66 total scf energy = -198.1975319254
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 14
71 Using symmetric orthogonalization.
72 n(basis): 9 1 1 1 0 5 3 3
73 Maximum orthogonalization residual = 4.34467
74 Minimum orthogonalization residual = 0.0358062
75 The number of electrons in the projected density = 13.947
76
77 docc = [ 3 0 0 0 0 2 1 1 ]
78 nbasis = 23
79
80 Molecular formula H2Mg
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = dft_mgh2hfsultrafine631gsd2h
85 restart_file = dft_mgh2hfsultrafine631gsd2h.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 132965 bytes
100 integral cache = 31862619 bytes
101 nuclear repulsion energy = 7.5473088412
102
103 38621 integrals
104 Total integration points = 5683
105 Integrated electron density error = -0.001869704279
106 iter 1 energy = -199.0407949209 delta = 3.27326e-01
107 38573 integrals
108 Total integration points = 5683
109 Integrated electron density error = -0.000813676403
110 iter 2 energy = -199.1892047100 delta = 1.46463e-01
111 38770 integrals
112 Total integration points = 14755
113 Integrated electron density error = -0.000194965250
114 iter 3 energy = -199.2219067391 delta = 4.31213e-02
115 38629 integrals
116 Total integration points = 14755
117 Integrated electron density error = -0.000159003710
118 iter 4 energy = -199.2478470097 delta = 1.55493e-02
119 38891 integrals
120 Total integration points = 31151
121 Integrated electron density error = -0.000000867977
122 iter 5 energy = -199.2486950252 delta = 3.30681e-03
123 38560 integrals
124 Total integration points = 31151
125 Integrated electron density error = -0.000000864718
126 iter 6 energy = -199.2486995375 delta = 3.83853e-04
127 39015 integrals
128 Total integration points = 139055
129 Integrated electron density error = 0.000000015217
130 iter 7 energy = -199.2486953305 delta = 3.75447e-05
131 39022 integrals
132 Total integration points = 346099
133 Integrated electron density error = 0.000000001024
134 iter 8 energy = -199.2486953386 delta = 1.64215e-06
135 38718 integrals
136 Total integration points = 346099
137 Integrated electron density error = 0.000000001024
138 iter 9 energy = -199.2486953504 delta = 1.70598e-05
139 38716 integrals
140 Total integration points = 346099
141 Integrated electron density error = 0.000000001024
142 iter 10 energy = -199.2486953542 delta = 8.35180e-06
143 38630 integrals
144 Total integration points = 346099
145 Integrated electron density error = 0.000000001023
146 iter 11 energy = -199.2486953543 delta = 1.14124e-06
147 37895 integrals
148 Total integration points = 346099
149 Integrated electron density error = 0.000000001023
150 iter 12 energy = -199.2486953543 delta = 3.93462e-07
151
152 HOMO is 2 B1u = -0.183571
153 LUMO is 2 B2u = -0.023945
154
155 total scf energy = -199.2486953543
156
157 SCF::compute: gradient accuracy = 1.0000000e-06
158
159 Total integration points = 346099
160 Integrated electron density error = -0.000000001110
161 Total Gradient:
162 1 Mg 0.0000000000 0.0000000000 0.0000000000
163 2 H -0.0000000000 -0.0000000000 -0.0066562984
164 3 H -0.0000000000 -0.0000000000 0.0066562984
165Value of the MolecularEnergy: -199.2486953543
166
167
168 Gradient of the MolecularEnergy:
169 1 -0.0094134274
170
171 Closed Shell Kohn-Sham (CLKS) Parameters:
172 Function Parameters:
173 value_accuracy = 5.445085e-09 (1.000000e-08) (computed)
174 gradient_accuracy = 5.445085e-07 (1.000000e-06) (computed)
175 hessian_accuracy = 0.000000e+00 (1.000000e-04)
176
177 Molecular Coordinates:
178 IntMolecularCoor Parameters:
179 update_bmat = no
180 scale_bonds = 1.0000000000
181 scale_bends = 1.0000000000
182 scale_tors = 1.0000000000
183 scale_outs = 1.0000000000
184 symmetry_tolerance = 1.000000e-05
185 simple_tolerance = 1.000000e-03
186 coordinate_tolerance = 1.000000e-07
187 have_fixed_values = 0
188 max_update_steps = 100
189 max_update_disp = 0.500000
190 have_fixed_values = 0
191
192 Molecular formula: H2Mg
193 molecule<Molecule>: (
194 symmetry = d2h
195 unit = "angstrom"
196 { n atoms geometry }={
197 1 Mg [ 0.0000000000 0.0000000000 0.0000000000]
198 2 H [ 0.0000000000 0.0000000000 1.7178100000]
199 3 H [ 0.0000000000 0.0000000000 -1.7178100000]
200 }
201 )
202 Atomic Masses:
203 23.98504 1.00783 1.00783
204
205 Bonds:
206 STRE s1 1.71781 1 2 Mg-H
207 STRE s2 1.71781 1 3 Mg-H
208 Bends:
209 LINIP b1 0.00000 2 1 3 H-Mg-H
210 LINOP b2 0.00000 2 1 3 H-Mg-H
211
212 SymmMolecularCoor Parameters:
213 change_coordinates = no
214 transform_hessian = yes
215 max_kappa2 = 10.000000
216
217 GaussianBasisSet:
218 nbasis = 23
219 nshell = 9
220 nprim = 25
221 name = "6-31G*"
222 Natural Population Analysis:
223 n atom charge ne(S) ne(P) ne(D)
224 1 Mg 1.080063 4.857902 6.058478 0.003557
225 2 H -0.540032 1.540032
226 3 H -0.540032 1.540032
227
228 SCF Parameters:
229 maxiter = 40
230 density_reset_frequency = 10
231 level_shift = 0.000000
232
233 CLSCF Parameters:
234 charge = 0.0000000000
235 ndocc = 7
236 docc = [ 3 0 0 0 0 2 1 1 ]
237
238 Functional:
239 Standard Density Functional: HFS
240 Sum of Functionals:
241 +1.0000000000000000
242 Object of type SlaterXFunctional
243 Integrator:
244 RadialAngularIntegrator:
245 Pruned ultrafine grid employed
246 The following keywords in "dft_mgh2hfsultrafine631gsd2h.in" were ignored:
247 mpqc:mole:guess_wavefunction:multiplicity
248 mpqc:mole:multiplicity
249
250 CPU Wall
251mpqc: 18.94 18.94
252 NAO: 0.02 0.02
253 calc: 18.79 18.79
254 compute gradient: 5.79 5.78
255 nuc rep: 0.00 0.00
256 one electron gradient: 0.01 0.01
257 overlap gradient: 0.01 0.01
258 two electron gradient: 5.77 5.77
259 grad: 5.77 5.77
260 integrate: 5.44 5.44
261 two-body: 0.09 0.09
262 contribution: 0.03 0.03
263 start thread: 0.03 0.03
264 stop thread: 0.00 0.00
265 setup: 0.06 0.06
266 vector: 13.00 13.00
267 density: 0.00 0.01
268 evals: 0.00 0.01
269 extrap: 0.01 0.02
270 fock: 12.73 12.71
271 accum: 0.00 0.00
272 init pmax: 0.00 0.00
273 integrate: 12.40 12.43
274 local data: 0.00 0.00
275 setup: 0.05 0.04
276 start thread: 0.12 0.13
277 stop thread: 0.00 0.00
278 sum: 0.00 0.00
279 symm: 0.04 0.04
280 input: 0.13 0.13
281 vector: 0.05 0.04
282 density: 0.00 0.00
283 evals: 0.00 0.00
284 extrap: 0.00 0.01
285 fock: 0.04 0.03
286 accum: 0.00 0.00
287 ao_gmat: 0.01 0.01
288 start thread: 0.01 0.01
289 stop thread: 0.00 0.00
290 init pmax: 0.00 0.00
291 local data: 0.00 0.00
292 setup: 0.00 0.01
293 sum: 0.00 0.00
294 symm: 0.03 0.01
295
296 End Time: Sun Jan 9 18:51:32 2005
297
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