source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_h2shfsultrafine631gsc2v.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: 10.0 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@n67
7 Start Time: Sun Jan 9 18:51:00 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 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/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): 6 0 3 2
33 Maximum orthogonalization residual = 1.85639
34 Minimum orthogonalization residual = 0.320666
35 docc = [ 5 0 2 2 ]
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 = 13.0388833027
47
48 2797 integrals
49 iter 1 energy = -394.0730895616 delta = 7.54440e-01
50 2795 integrals
51 iter 2 energy = -394.3060817382 delta = 1.68919e-01
52 2797 integrals
53 iter 3 energy = -394.3112250769 delta = 2.60300e-02
54 2795 integrals
55 iter 4 energy = -394.3114605983 delta = 6.68030e-03
56 2797 integrals
57 iter 5 energy = -394.3114680774 delta = 8.18810e-04
58 2796 integrals
59 iter 6 energy = -394.3114681672 delta = 1.40297e-04
60 2797 integrals
61 iter 7 energy = -394.3114681844 delta = 3.23291e-06
62
63 HOMO is 2 B2 = -0.277822
64 LUMO is 3 B1 = 0.480292
65
66 total scf energy = -394.3114681844
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 18
71 Using symmetric orthogonalization.
72 n(basis): 12 1 6 4
73 Maximum orthogonalization residual = 4.47162
74 Minimum orthogonalization residual = 0.0151987
75 The number of electrons in the projected density = 17.9719
76
77 docc = [ 5 0 2 2 ]
78 nbasis = 23
79
80 Molecular formula H2S
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = dft_h2shfsultrafine631gsc2v
85 restart_file = dft_h2shfsultrafine631gsc2v.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 = 13.0388833027
102
103 39024 integrals
104 Total integration points = 5683
105 Integrated electron density error = 0.000121109952
106 iter 1 energy = -396.3680668555 delta = 3.42488e-01
107 39022 integrals
108 Total integration points = 5683
109 Integrated electron density error = 0.000260878803
110 iter 2 energy = -396.5754812398 delta = 1.16307e-01
111 39024 integrals
112 Total integration points = 14755
113 Integrated electron density error = -0.000021138187
114 iter 3 energy = -396.5865836970 delta = 6.95623e-02
115 38981 integrals
116 Total integration points = 14755
117 Integrated electron density error = -0.000020557402
118 iter 4 energy = -396.6252558645 delta = 3.16896e-02
119 39024 integrals
120 Total integration points = 31151
121 Integrated electron density error = 0.000008255812
122 iter 5 energy = -396.6253564552 delta = 3.02993e-03
123 38988 integrals
124 Total integration points = 31151
125 Integrated electron density error = 0.000008307839
126 iter 6 energy = -396.6254604447 delta = 1.41557e-03
127 39024 integrals
128 Total integration points = 139055
129 Integrated electron density error = 0.000000000147
130 iter 7 energy = -396.6254579770 delta = 9.07981e-05
131 38974 integrals
132 Total integration points = 139055
133 Integrated electron density error = 0.000000000147
134 iter 8 energy = -396.6254579876 delta = 1.23834e-05
135 39024 integrals
136 Total integration points = 346099
137 Integrated electron density error = -0.000000000213
138 iter 9 energy = -396.6254579884 delta = 7.32841e-07
139 38980 integrals
140 Total integration points = 346099
141 Integrated electron density error = -0.000000000212
142 iter 10 energy = -396.6254579884 delta = 1.27813e-07
143 39024 integrals
144 Total integration points = 346099
145 Integrated electron density error = -0.000000000212
146 iter 11 energy = -396.6254579884 delta = 1.52399e-08
147
148 HOMO is 2 B2 = -0.179282
149 LUMO is 3 B1 = 0.039084
150
151 total scf energy = -396.6254579884
152
153 SCF::compute: gradient accuracy = 1.0000000e-06
154
155 Total integration points = 346099
156 Integrated electron density error = -0.000000000543
157 Total Gradient:
158 1 S 0.0000000000 -0.0000000000 -0.0408003705
159 2 H -0.0187455859 -0.0000000000 0.0204001852
160 3 H 0.0187455859 0.0000000000 0.0204001852
161Value of the MolecularEnergy: -396.6254579884
162
163
164 Gradient of the MolecularEnergy:
165 1 -0.0384820081
166 2 -0.0086878203
167
168 Closed Shell Kohn-Sham (CLKS) Parameters:
169 Function Parameters:
170 value_accuracy = 2.102014e-09 (1.000000e-08) (computed)
171 gradient_accuracy = 2.102014e-07 (1.000000e-06) (computed)
172 hessian_accuracy = 0.000000e+00 (1.000000e-04)
173
174 Molecular Coordinates:
175 IntMolecularCoor Parameters:
176 update_bmat = no
177 scale_bonds = 1.0000000000
178 scale_bends = 1.0000000000
179 scale_tors = 1.0000000000
180 scale_outs = 1.0000000000
181 symmetry_tolerance = 1.000000e-05
182 simple_tolerance = 1.000000e-03
183 coordinate_tolerance = 1.000000e-07
184 have_fixed_values = 0
185 max_update_steps = 100
186 max_update_disp = 0.500000
187 have_fixed_values = 0
188
189 Molecular formula: H2S
190 molecule<Molecule>: (
191 symmetry = c2v
192 unit = "angstrom"
193 { n atoms geometry }={
194 1 S [ 0.0000000000 0.0000000000 0.6043000000]
195 2 H [ 0.9730000000 0.0000000000 -0.2971000000]
196 3 H [ -0.9730000000 -0.0000000000 -0.2971000000]
197 }
198 )
199 Atomic Masses:
200 31.97207 1.00783 1.00783
201
202 Bonds:
203 STRE s1 1.32637 1 2 S-H
204 STRE s2 1.32637 1 3 S-H
205 Bends:
206 BEND b1 94.37514 2 1 3 H-S-H
207
208 SymmMolecularCoor Parameters:
209 change_coordinates = no
210 transform_hessian = yes
211 max_kappa2 = 10.000000
212
213 GaussianBasisSet:
214 nbasis = 23
215 nshell = 9
216 nprim = 25
217 name = "6-31G*"
218 Natural Population Analysis:
219 n atom charge ne(S) ne(P) ne(D)
220 1 S -0.360385 5.740321 10.598809 0.021255
221 2 H 0.180193 0.819807
222 3 H 0.180193 0.819807
223
224 SCF Parameters:
225 maxiter = 40
226 density_reset_frequency = 10
227 level_shift = 0.000000
228
229 CLSCF Parameters:
230 charge = 0.0000000000
231 ndocc = 9
232 docc = [ 5 0 2 2 ]
233
234 Functional:
235 Standard Density Functional: HFS
236 Sum of Functionals:
237 +1.0000000000000000
238 Object of type SlaterXFunctional
239 Integrator:
240 RadialAngularIntegrator:
241 Pruned ultrafine grid employed
242 The following keywords in "dft_h2shfsultrafine631gsc2v.in" were ignored:
243 mpqc:mole:guess_wavefunction:multiplicity
244 mpqc:mole:multiplicity
245
246 CPU Wall
247mpqc: 15.42 15.41
248 NAO: 0.01 0.01
249 calc: 15.29 15.29
250 compute gradient: 5.85 5.85
251 nuc rep: 0.00 0.00
252 one electron gradient: 0.01 0.01
253 overlap gradient: 0.01 0.00
254 two electron gradient: 5.83 5.83
255 grad: 5.83 5.83
256 integrate: 5.66 5.66
257 two-body: 0.09 0.09
258 contribution: 0.03 0.04
259 start thread: 0.03 0.03
260 stop thread: 0.00 0.00
261 setup: 0.06 0.06
262 vector: 9.44 9.44
263 density: 0.00 0.00
264 evals: 0.00 0.01
265 extrap: 0.00 0.01
266 fock: 9.34 9.31
267 accum: 0.00 0.00
268 init pmax: 0.00 0.00
269 integrate: 9.12 9.13
270 local data: 0.00 0.00
271 setup: 0.00 0.01
272 start thread: 0.14 0.12
273 stop thread: 0.00 0.00
274 sum: 0.00 0.00
275 symm: 0.04 0.02
276 input: 0.11 0.11
277 vector: 0.03 0.03
278 density: 0.00 0.00
279 evals: 0.01 0.00
280 extrap: 0.00 0.00
281 fock: 0.01 0.02
282 accum: 0.00 0.00
283 ao_gmat: 0.00 0.01
284 start thread: 0.00 0.01
285 stop thread: 0.00 0.00
286 init pmax: 0.00 0.00
287 local data: 0.00 0.00
288 setup: 0.00 0.00
289 sum: 0.00 0.00
290 symm: 0.01 0.01
291
292 End Time: Sun Jan 9 18:51:15 2005
293
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