source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_c2h2hfsultrafine631gsauto.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
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@n68
7 Start Time: Sun Jan 9 18:51:03 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 8 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 6 coordinates
23 found 2 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): 4 0 1 1 0 4 1 1
34 Maximum orthogonalization residual = 2.05705
35 Minimum orthogonalization residual = 0.127246
36 docc = [ 3 0 0 0 0 2 1 1 ]
37 nbasis = 12
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 = 31972707 bytes
47 nuclear repulsion energy = 25.0703432139
48
49 2502 integrals
50 iter 1 energy = -75.7969797277 delta = 4.66855e-01
51 2552 integrals
52 iter 2 energy = -75.8536570860 delta = 5.31060e-02
53 2501 integrals
54 iter 3 energy = -75.8552341936 delta = 1.07171e-02
55 2557 integrals
56 iter 4 energy = -75.8552667073 delta = 1.76119e-03
57 2558 integrals
58 iter 5 energy = -75.8552668046 delta = 9.21163e-05
59 2559 integrals
60 iter 6 energy = -75.8552668085 delta = 3.76601e-06
61
62 HOMO is 1 B3u = -0.356302
63 LUMO is 1 B2g = 0.402294
64
65 total scf energy = -75.8552668085
66
67 Projecting the guess density.
68
69 The number of electrons in the guess density = 14
70 Using symmetric orthogonalization.
71 n(basis): 10 1 3 3 1 10 3 3
72 Maximum orthogonalization residual = 5.82077
73 Minimum orthogonalization residual = 0.00090862
74 The number of electrons in the projected density = 13.9835
75
76 docc = [ 3 0 0 0 0 2 1 1 ]
77 nbasis = 34
78
79 Molecular formula C2H2
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = dft_c2h2hfsultrafine631gsauto
84 restart_file = dft_c2h2hfsultrafine631gsauto.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 = 148422 bytes
99 integral cache = 31842058 bytes
100 nuclear repulsion energy = 25.0703432139
101
102 112231 integrals
103 Total integration points = 5412
104 Integrated electron density error = -0.000168166854
105 iter 1 energy = -75.6021556130 delta = 1.42630e-01
106 112485 integrals
107 Total integration points = 15204
108 Integrated electron density error = -0.000003568281
109 iter 2 energy = -75.6912077001 delta = 3.77514e-02
110 112298 integrals
111 Total integration points = 15204
112 Integrated electron density error = -0.000003399106
113 iter 3 energy = -75.6930728612 delta = 9.70624e-03
114 112242 integrals
115 Total integration points = 15204
116 Integrated electron density error = -0.000003344444
117 iter 4 energy = -75.6974919176 delta = 5.73787e-03
118 112503 integrals
119 Total integration points = 33116
120 Integrated electron density error = 0.000002331842
121 iter 5 energy = -75.6978359878 delta = 1.41499e-03
122 112504 integrals
123 Total integration points = 61780
124 Integrated electron density error = 0.000000021076
125 iter 6 energy = -75.6978346931 delta = 1.12336e-04
126 112506 integrals
127 Total integration points = 160324
128 Integrated electron density error = 0.000000012381
129 iter 7 energy = -75.6978348969 delta = 1.02083e-05
130 112229 integrals
131 Total integration points = 160324
132 Integrated electron density error = 0.000000012380
133 iter 8 energy = -75.6978348970 delta = 1.11517e-06
134 112507 integrals
135 Total integration points = 408636
136 Integrated electron density error = -0.000000000441
137 iter 9 energy = -75.6978348344 delta = 1.17462e-07
138
139 HOMO is 1 B2u = -0.204097
140 LUMO is 1 B3g = 0.063781
141
142 total scf energy = -75.6978348344
143
144 SCF::compute: gradient accuracy = 1.0000000e-06
145
146 Total integration points = 408636
147 Integrated electron density error = -0.000000001587
148 Total Gradient:
149 1 H 0.0000000000 0.0000000000 -0.0272441881
150 2 C -0.0000000000 -0.0000000000 -0.0577092055
151 3 C -0.0000000000 -0.0000000000 0.0577092055
152 4 H 0.0000000000 0.0000000000 0.0272441881
153Value of the MolecularEnergy: -75.6978348344
154
155
156 Gradient of the MolecularEnergy:
157 1 -0.0328269326
158 2 -0.0873153088
159
160 Closed Shell Kohn-Sham (CLKS) Parameters:
161 Function Parameters:
162 value_accuracy = 2.778175e-09 (1.000000e-08) (computed)
163 gradient_accuracy = 2.778175e-07 (1.000000e-06) (computed)
164 hessian_accuracy = 0.000000e+00 (1.000000e-04)
165
166 Molecular Coordinates:
167 IntMolecularCoor Parameters:
168 update_bmat = no
169 scale_bonds = 1.0000000000
170 scale_bends = 1.0000000000
171 scale_tors = 1.0000000000
172 scale_outs = 1.0000000000
173 symmetry_tolerance = 1.000000e-05
174 simple_tolerance = 1.000000e-03
175 coordinate_tolerance = 1.000000e-07
176 have_fixed_values = 0
177 max_update_steps = 100
178 max_update_disp = 0.500000
179 have_fixed_values = 0
180
181 Molecular formula: C2H2
182 molecule<Molecule>: (
183 symmetry = d2h
184 unit = "angstrom"
185 { n atoms geometry }={
186 1 H [ 0.0000000000 0.0000000000 1.6496819172]
187 2 C [ 0.0000000000 0.0000000000 0.5927241884]
188 3 C [ 0.0000000000 0.0000000000 -0.5927241884]
189 4 H [ 0.0000000000 0.0000000000 -1.6496819172]
190 }
191 )
192 Atomic Masses:
193 1.00783 12.00000 12.00000 1.00783
194
195 Bonds:
196 STRE s1 1.05696 1 2 H-C
197 STRE s2 1.18545 2 3 C-C
198 STRE s3 1.05696 3 4 C-H
199 Bends:
200 LINIP b1 0.00000 1 2 3 H-C-C
201 LINOP b2 0.00000 1 2 3 H-C-C
202 LINIP b3 0.00000 2 3 4 C-C-H
203 LINOP b4 0.00000 2 3 4 C-C-H
204 Torsions:
205 STOR st1 -0.00000 1 2 3 4 H-C-C-H
206
207 SymmMolecularCoor Parameters:
208 change_coordinates = no
209 transform_hessian = yes
210 max_kappa2 = 10.000000
211
212 GaussianBasisSet:
213 nbasis = 34
214 nshell = 12
215 nprim = 30
216 name = "6-31G*"
217 Natural Population Analysis:
218 n atom charge ne(S) ne(P) ne(D)
219 1 H 0.246439 0.753561
220 2 C -0.246439 3.009298 3.234709 0.002432
221 3 C -0.246439 3.009298 3.234709 0.002432
222 4 H 0.246439 0.753561
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 = 7
232 docc = [ 3 0 0 0 0 2 1 1 ]
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_c2h2hfsultrafine631gsauto.in" were ignored:
243 mpqc:mole:guess_wavefunction:multiplicity
244 mpqc:mole:multiplicity
245
246 CPU Wall
247mpqc: 23.32 23.32
248 NAO: 0.03 0.02
249 calc: 23.16 23.16
250 compute gradient: 13.88 13.88
251 nuc rep: 0.00 0.00
252 one electron gradient: 0.02 0.02
253 overlap gradient: 0.01 0.01
254 two electron gradient: 13.85 13.85
255 grad: 13.85 13.85
256 integrate: 13.59 13.58
257 two-body: 0.17 0.17
258 contribution: 0.13 0.13
259 start thread: 0.13 0.13
260 stop thread: 0.00 0.00
261 setup: 0.04 0.04
262 vector: 9.28 9.28
263 density: 0.00 0.00
264 evals: 0.00 0.01
265 extrap: 0.01 0.02
266 fock: 9.16 9.14
267 accum: 0.00 0.00
268 init pmax: 0.00 0.00
269 integrate: 8.93 8.93
270 local data: 0.00 0.00
271 setup: 0.03 0.03
272 start thread: 0.10 0.09
273 stop thread: 0.00 0.00
274 sum: 0.00 0.00
275 symm: 0.05 0.03
276 input: 0.13 0.13
277 vector: 0.04 0.04
278 density: 0.00 0.00
279 evals: 0.01 0.00
280 extrap: 0.01 0.01
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 0.01
289 sum: 0.00 0.00
290 symm: 0.01 0.01
291
292 End Time: Sun Jan 9 18:51:26 2005
293
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