source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_c2h4hfsultrafine631gsauto.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: 11.3 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@n74
7 Start Time: Sun Jan 9 18:51:12 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 19 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 12 coordinates
23 found 3 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 2 1 0 4 1 2
34 Maximum orthogonalization residual = 2.29762
35 Minimum orthogonalization residual = 0.182409
36 docc = [ 3 0 1 0 0 2 1 1 ]
37 nbasis = 14
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 = 40188 bytes
46 integral cache = 31958132 bytes
47 nuclear repulsion energy = 33.6897448356
48
49 2825 integrals
50 iter 1 energy = -76.8725503413 delta = 4.14284e-01
51 2832 integrals
52 iter 2 energy = -77.0677038686 delta = 9.86914e-02
53 2822 integrals
54 iter 3 energy = -77.0734499683 delta = 1.84029e-02
55 2878 integrals
56 iter 4 energy = -77.0736230529 delta = 3.55028e-03
57 2823 integrals
58 iter 5 energy = -77.0736248052 delta = 3.77312e-04
59 2886 integrals
60 iter 6 energy = -77.0736247364 delta = 1.18369e-05
61 2886 integrals
62 iter 7 energy = -77.0736247364 delta = 1.09273e-06
63
64 HOMO is 1 B2u = -0.331888
65 LUMO is 1 B3g = 0.323866
66
67 total scf energy = -77.0736247364
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 16
72 Using symmetric orthogonalization.
73 n(basis): 10 1 5 3 1 10 3 5
74 Maximum orthogonalization residual = 6.23398
75 Minimum orthogonalization residual = 0.00725393
76 The number of electrons in the projected density = 15.9845
77
78 docc = [ 3 0 1 0 0 2 1 1 ]
79 nbasis = 38
80
81 Molecular formula C2H4
82
83 MPQC options:
84 matrixkit = <ReplSCMatrixKit>
85 filename = dft_c2h4hfsultrafine631gsauto
86 restart_file = dft_c2h4hfsultrafine631gsauto.ckpt
87 restart = no
88 checkpoint = no
89 savestate = no
90 do_energy = yes
91 do_gradient = yes
92 optimize = no
93 write_pdb = no
94 print_mole = yes
95 print_timings = yes
96
97
98 SCF::compute: energy accuracy = 1.0000000e-08
99
100 integral intermediate storage = 178976 bytes
101 integral cache = 31809168 bytes
102 nuclear repulsion energy = 33.6897448356
103
104 119947 integrals
105 Total integration points = 8098
106 Integrated electron density error = 0.000372664219
107 iter 1 energy = -76.7367643988 delta = 1.29567e-01
108 120698 integrals
109 Total integration points = 22634
110 Integrated electron density error = 0.000089962957
111 iter 2 energy = -76.8271750073 delta = 2.92258e-02
112 120169 integrals
113 Total integration points = 22634
114 Integrated electron density error = 0.000081580379
115 iter 3 energy = -76.8274546945 delta = 6.22273e-03
116 119940 integrals
117 Total integration points = 22634
118 Integrated electron density error = 0.000086569162
119 iter 4 energy = -76.8295907428 delta = 3.96169e-03
120 120751 integrals
121 Total integration points = 49278
122 Integrated electron density error = -0.000026144650
123 iter 5 energy = -76.8298340090 delta = 1.01933e-03
124 120756 integrals
125 Total integration points = 239490
126 Integrated electron density error = 0.000000045176
127 iter 6 energy = -76.8298357885 delta = 8.10769e-05
128 120759 integrals
129 Total integration points = 611154
130 Integrated electron density error = -0.000000000981
131 iter 7 energy = -76.8298357935 delta = 5.63268e-06
132 120762 integrals
133 Total integration points = 611154
134 Integrated electron density error = -0.000000000980
135 iter 8 energy = -76.8298357936 delta = 4.53176e-07
136 120279 integrals
137 Total integration points = 611154
138 Integrated electron density error = -0.000000000980
139 iter 9 energy = -76.8298357936 delta = 1.68275e-07
140
141 HOMO is 1 B2u = -0.192762
142 LUMO is 1 B3g = 0.028049
143
144 total scf energy = -76.8298357936
145
146 SCF::compute: gradient accuracy = 1.0000000e-06
147
148 Total integration points = 611154
149 Integrated electron density error = -0.000000001375
150 Total Gradient:
151 1 C -0.0000000000 0.0000000000 -0.0096468697
152 2 C 0.0000000000 -0.0000000000 0.0096468697
153 3 H -0.0222544495 0.0000000000 0.0141353771
154 4 H 0.0222544495 0.0000000000 0.0141353771
155 5 H -0.0222544495 -0.0000000000 -0.0141353771
156 6 H 0.0222544495 -0.0000000000 -0.0141353771
157Value of the MolecularEnergy: -76.8298357936
158
159
160 Gradient of the MolecularEnergy:
161 1 -0.0002219164
162 2 -0.0499571376
163 3 -0.0415015342
164
165 Closed Shell Kohn-Sham (CLKS) Parameters:
166 Function Parameters:
167 value_accuracy = 3.444403e-09 (1.000000e-08) (computed)
168 gradient_accuracy = 3.444403e-07 (1.000000e-06) (computed)
169 hessian_accuracy = 0.000000e+00 (1.000000e-04)
170
171 Molecular Coordinates:
172 IntMolecularCoor Parameters:
173 update_bmat = no
174 scale_bonds = 1.0000000000
175 scale_bends = 1.0000000000
176 scale_tors = 1.0000000000
177 scale_outs = 1.0000000000
178 symmetry_tolerance = 1.000000e-05
179 simple_tolerance = 1.000000e-03
180 coordinate_tolerance = 1.000000e-07
181 have_fixed_values = 0
182 max_update_steps = 100
183 max_update_disp = 0.500000
184 have_fixed_values = 0
185
186 Molecular formula: C2H4
187 molecule<Molecule>: (
188 symmetry = d2h
189 unit = "angstrom"
190 { n atoms geometry }={
191 1 C [ 0.0000000000 0.0000000000 0.6584663935]
192 2 C [ 0.0000000000 0.0000000000 -0.6584663935]
193 3 H [ 0.9143341544 0.0000000000 -1.2257013122]
194 4 H [ -0.9143341544 -0.0000000000 -1.2257013122]
195 5 H [ 0.9143341544 0.0000000000 1.2257013122]
196 6 H [ -0.9143341544 0.0000000000 1.2257013122]
197 }
198 )
199 Atomic Masses:
200 12.00000 12.00000 1.00783 1.00783 1.00783
201 1.00783
202
203 Bonds:
204 STRE s1 1.31693 1 2 C-C
205 STRE s2 1.07599 2 3 C-H
206 STRE s3 1.07599 2 4 C-H
207 STRE s4 1.07599 1 5 C-H
208 STRE s5 1.07599 1 6 C-H
209 Bends:
210 BEND b1 121.81465 1 2 3 C-C-H
211 BEND b2 121.81465 1 2 4 C-C-H
212 BEND b3 116.37070 3 2 4 H-C-H
213 BEND b4 121.81465 2 1 5 C-C-H
214 BEND b5 121.81465 2 1 6 C-C-H
215 BEND b6 116.37070 5 1 6 H-C-H
216 Torsions:
217 TORS t1 0.00000 5 1 2 3 H-C-C-H
218 TORS t2 180.00000 6 1 2 3 H-C-C-H
219 TORS t3 180.00000 5 1 2 4 H-C-C-H
220 TORS t4 -0.00000 6 1 2 4 H-C-C-H
221 Out of Plane:
222 OUT o1 0.00000 5 1 2 6 H-C-C-H
223 OUT o2 -0.00000 6 1 2 5 H-C-C-H
224 OUT o3 0.00000 3 2 1 4 H-C-C-H
225 OUT o4 -0.00000 4 2 1 3 H-C-C-H
226
227 SymmMolecularCoor Parameters:
228 change_coordinates = no
229 transform_hessian = yes
230 max_kappa2 = 10.000000
231
232 GaussianBasisSet:
233 nbasis = 38
234 nshell = 16
235 nprim = 38
236 name = "6-31G*"
237 Natural Population Analysis:
238 n atom charge ne(S) ne(P) ne(D)
239 1 C -0.458932 3.056694 3.399244 0.002994
240 2 C -0.458932 3.056694 3.399244 0.002994
241 3 H 0.229466 0.770534
242 4 H 0.229466 0.770534
243 5 H 0.229466 0.770534
244 6 H 0.229466 0.770534
245
246 SCF Parameters:
247 maxiter = 40
248 density_reset_frequency = 10
249 level_shift = 0.000000
250
251 CLSCF Parameters:
252 charge = 0.0000000000
253 ndocc = 8
254 docc = [ 3 0 1 0 0 2 1 1 ]
255
256 Functional:
257 Standard Density Functional: HFS
258 Sum of Functionals:
259 +1.0000000000000000
260 Object of type SlaterXFunctional
261 Integrator:
262 RadialAngularIntegrator:
263 Pruned ultrafine grid employed
264 The following keywords in "dft_c2h4hfsultrafine631gsauto.in" were ignored:
265 mpqc:mole:guess_wavefunction:multiplicity
266 mpqc:mole:multiplicity
267
268 CPU Wall
269mpqc: 66.42 66.42
270 NAO: 0.03 0.03
271 calc: 66.24 66.24
272 compute gradient: 36.23 36.23
273 nuc rep: 0.00 0.00
274 one electron gradient: 0.04 0.04
275 overlap gradient: 0.01 0.01
276 two electron gradient: 36.18 36.18
277 grad: 36.18 36.18
278 integrate: 35.82 35.83
279 two-body: 0.22 0.22
280 contribution: 0.18 0.17
281 start thread: 0.18 0.17
282 stop thread: 0.00 0.00
283 setup: 0.04 0.05
284 vector: 30.01 30.01
285 density: 0.00 0.00
286 evals: 0.00 0.01
287 extrap: 0.01 0.02
288 fock: 29.85 29.83
289 accum: 0.00 0.00
290 init pmax: 0.00 0.00
291 integrate: 29.57 29.58
292 local data: 0.00 0.00
293 setup: 0.05 0.03
294 start thread: 0.11 0.11
295 stop thread: 0.00 0.00
296 sum: 0.00 0.00
297 symm: 0.05 0.04
298 input: 0.15 0.15
299 vector: 0.05 0.05
300 density: 0.00 0.00
301 evals: 0.00 0.00
302 extrap: 0.01 0.01
303 fock: 0.04 0.03
304 accum: 0.00 0.00
305 ao_gmat: 0.01 0.01
306 start thread: 0.01 0.01
307 stop thread: 0.00 0.00
308 init pmax: 0.00 0.00
309 local data: 0.00 0.00
310 setup: 0.02 0.01
311 sum: 0.00 0.00
312 symm: 0.01 0.01
313
314 End Time: Sun Jan 9 18:52:19 2005
315
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