source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_ch4hfsultrafine631gsauto.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: 10.1 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n100
7 Start Time: Sun Jan 9 18:51:24 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 c2v
18
19 IntCoorGen: generated 10 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 9 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): 5 0 2 2
34 Maximum orthogonalization residual = 2.32794
35 Minimum orthogonalization residual = 0.217163
36 docc = [ 3 0 1 1 ]
37 nbasis = 9
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 = 26045 bytes
46 integral cache = 31973235 bytes
47 nuclear repulsion energy = 13.5140274423
48
49 873 integrals
50 iter 1 energy = -39.4986632687 delta = 4.71689e-01
51 873 integrals
52 iter 2 energy = -39.7173402687 delta = 1.71526e-01
53 873 integrals
54 iter 3 energy = -39.7263608927 delta = 3.16112e-02
55 873 integrals
56 iter 4 energy = -39.7268589545 delta = 8.43595e-03
57 873 integrals
58 iter 5 energy = -39.7268622632 delta = 7.52610e-04
59 873 integrals
60 iter 6 energy = -39.7268622636 delta = 9.19855e-06
61
62 HOMO is 1 B1 = -0.520237
63 LUMO is 2 B1 = 0.718642
64
65 total scf energy = -39.7268622636
66
67 Projecting the guess density.
68
69 The number of electrons in the guess density = 10
70 Using symmetric orthogonalization.
71 n(basis): 12 1 5 5
72 Maximum orthogonalization residual = 5.64105
73 Minimum orthogonalization residual = 0.0174083
74 The number of electrons in the projected density = 9.9921
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 23
78
79 Molecular formula CH4
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = dft_ch4hfsultrafine631gsauto
84 restart_file = dft_ch4hfsultrafine631gsauto.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95
96 SCF::compute: energy accuracy = 1.0000000e-08
97
98 integral intermediate storage = 138846 bytes
99 integral cache = 31856738 bytes
100 nuclear repulsion energy = 13.5140274423
101
102 28253 integrals
103 Total integration points = 6735
104 Integrated electron density error = -0.000853962378
105 iter 1 energy = -39.4575799221 delta = 1.51543e-01
106 28253 integrals
107 Total integration points = 18747
108 Integrated electron density error = 0.000072398747
109 iter 2 energy = -39.5037944090 delta = 2.38373e-02
110 28253 integrals
111 Total integration points = 18747
112 Integrated electron density error = 0.000069906251
113 iter 3 energy = -39.5043131443 delta = 2.59062e-03
114 28253 integrals
115 Total integration points = 40801
116 Integrated electron density error = 0.000000382258
117 iter 4 energy = -39.5042943578 delta = 1.20740e-03
118 28253 integrals
119 Total integration points = 40801
120 Integrated electron density error = 0.000000395218
121 iter 5 energy = -39.5043492762 delta = 6.01815e-04
122 28253 integrals
123 Total integration points = 198911
124 Integrated electron density error = 0.000000016459
125 iter 6 energy = -39.5043515502 delta = 2.67383e-05
126 28253 integrals
127 Total integration points = 508095
128 Integrated electron density error = 0.000000000547
129 iter 7 energy = -39.5043515461 delta = 8.62424e-07
130 28253 integrals
131 Total integration points = 508095
132 Integrated electron density error = 0.000000000548
133 iter 8 energy = -39.5043515461 delta = 1.00646e-07
134
135 HOMO is 1 B1 = -0.291771
136 LUMO is 4 A1 = 0.132924
137
138 total scf energy = -39.5043515461
139
140 SCF::compute: gradient accuracy = 1.0000000e-06
141
142 Total integration points = 508095
143 Integrated electron density error = 0.000000001022
144 Total Gradient:
145 1 C 0.0000000000 0.0000000000 -0.0000000001
146 2 H -0.0000000000 0.0185353656 0.0131045983
147 3 H -0.0000000000 -0.0185353656 0.0131045983
148 4 H 0.0185353656 -0.0000000000 -0.0131045983
149 5 H -0.0185353656 0.0000000000 -0.0131045983
150Value of the MolecularEnergy: -39.5043515461
151
152
153 Gradient of the MolecularEnergy:
154 1 -0.0454000120
155
156 Closed Shell Kohn-Sham (CLKS) Parameters:
157 Function Parameters:
158 value_accuracy = 4.449659e-09 (1.000000e-08) (computed)
159 gradient_accuracy = 4.449659e-07 (1.000000e-06) (computed)
160 hessian_accuracy = 0.000000e+00 (1.000000e-04)
161
162 Molecular Coordinates:
163 IntMolecularCoor Parameters:
164 update_bmat = no
165 scale_bonds = 1.0000000000
166 scale_bends = 1.0000000000
167 scale_tors = 1.0000000000
168 scale_outs = 1.0000000000
169 symmetry_tolerance = 1.000000e-05
170 simple_tolerance = 1.000000e-03
171 coordinate_tolerance = 1.000000e-07
172 have_fixed_values = 0
173 max_update_steps = 100
174 max_update_disp = 0.500000
175 have_fixed_values = 0
176
177 Molecular formula: CH4
178 molecule<Molecule>: (
179 symmetry = c2v
180 unit = "angstrom"
181 { n atoms geometry }={
182 1 C [ 0.0000000000 0.0000000000 0.0000000000]
183 2 H [ 0.0000000000 -0.8847967232 -0.6256580847]
184 3 H [ 0.0000000000 0.8847967232 -0.6256580847]
185 4 H [ -0.8847967232 0.0000000000 0.6256580847]
186 5 H [ 0.8847967232 0.0000000000 0.6256580847]
187 }
188 )
189 Atomic Masses:
190 12.00000 1.00783 1.00783 1.00783 1.00783
191
192 Bonds:
193 STRE s1 1.08366 1 2 C-H
194 STRE s2 1.08366 1 3 C-H
195 STRE s3 1.08366 1 4 C-H
196 STRE s4 1.08366 1 5 C-H
197 Bends:
198 BEND b1 109.47016 2 1 3 H-C-H
199 BEND b2 109.47175 2 1 4 H-C-H
200 BEND b3 109.47175 3 1 4 H-C-H
201 BEND b4 109.47175 2 1 5 H-C-H
202 BEND b5 109.47175 3 1 5 H-C-H
203 BEND b6 109.47016 4 1 5 H-C-H
204
205 SymmMolecularCoor Parameters:
206 change_coordinates = no
207 transform_hessian = yes
208 max_kappa2 = 10.000000
209
210 GaussianBasisSet:
211 nbasis = 23
212 nshell = 12
213 nprim = 27
214 name = "6-31G*"
215 Natural Population Analysis:
216 n atom charge ne(S) ne(P) ne(D)
217 1 C -1.012154 3.168916 3.840233 0.003005
218 2 H 0.253039 0.746961
219 3 H 0.253039 0.746961
220 4 H 0.253039 0.746961
221 5 H 0.253039 0.746961
222
223 SCF Parameters:
224 maxiter = 40
225 density_reset_frequency = 10
226 level_shift = 0.000000
227
228 CLSCF Parameters:
229 charge = 0.0000000000
230 ndocc = 5
231 docc = [ 3 0 1 1 ]
232
233 Functional:
234 Standard Density Functional: HFS
235 Sum of Functionals:
236 +1.0000000000000000
237 Object of type SlaterXFunctional
238 Integrator:
239 RadialAngularIntegrator:
240 Pruned ultrafine grid employed
241 The following keywords in "dft_ch4hfsultrafine631gsauto.in" were ignored:
242 mpqc:mole:guess_wavefunction:multiplicity
243 mpqc:mole:multiplicity
244
245 CPU Wall
246mpqc: 28.45 28.44
247 NAO: 0.01 0.02
248 calc: 28.32 28.32
249 compute gradient: 16.36 16.36
250 nuc rep: 0.00 0.00
251 one electron gradient: 0.01 0.01
252 overlap gradient: 0.01 0.00
253 two electron gradient: 16.34 16.34
254 grad: 16.34 16.34
255 integrate: 16.17 16.18
256 two-body: 0.05 0.05
257 contribution: 0.04 0.04
258 start thread: 0.04 0.04
259 stop thread: 0.00 0.00
260 setup: 0.01 0.02
261 vector: 11.96 11.96
262 density: 0.00 0.00
263 evals: 0.01 0.00
264 extrap: 0.01 0.01
265 fock: 11.83 11.83
266 accum: 0.00 0.00
267 init pmax: 0.00 0.00
268 integrate: 11.75 11.75
269 local data: 0.00 0.00
270 setup: 0.00 0.01
271 start thread: 0.04 0.03
272 stop thread: 0.00 0.00
273 sum: 0.00 0.00
274 symm: 0.00 0.01
275 input: 0.11 0.10
276 vector: 0.02 0.02
277 density: 0.00 0.00
278 evals: 0.00 0.00
279 extrap: 0.01 0.00
280 fock: 0.01 0.01
281 accum: 0.00 0.00
282 ao_gmat: 0.01 0.00
283 start thread: 0.01 0.00
284 stop thread: 0.00 0.00
285 init pmax: 0.00 0.00
286 local data: 0.00 0.00
287 setup: 0.00 0.00
288 sum: 0.00 0.00
289 symm: 0.00 0.00
290
291 End Time: Sun Jan 9 18:51:52 2005
292
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