source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2upbe6311gssc2v.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: 9.8 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:20:42 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 USCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4003011385 delta = 1.24674e-01
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 iter 4 energy = -38.4207818964 delta = 1.77645e-02
47 iter 5 energy = -38.4210039537 delta = 4.15403e-03
48 iter 6 energy = -38.4210309242 delta = 1.17802e-03
49 iter 7 energy = -38.4210325834 delta = 2.78023e-04
50 iter 8 energy = -38.4210326590 delta = 6.34829e-05
51 iter 9 energy = -38.4210326633 delta = 1.34588e-05
52 iter 10 energy = -38.4210326648 delta = 5.94892e-06
53 iter 11 energy = -38.4210326652 delta = 3.49557e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004930
57
58 total scf energy = -38.4210326652
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 5
63 Using symmetric orthogonalization.
64 n(SO): 14 2 5 9
65 Maximum orthogonalization residual = 4.53967
66 Minimum orthogonalization residual = 0.0225907
67 The number of electrons in the projected density = 4.99687
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 3
72 The number of electrons in the projected density = 2.99893
73
74 alpha = [ 3 0 1 1 ]
75 beta = [ 2 0 0 1 ]
76
77 Molecular formula CH2
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = uscf_ch2upbe6311gssc2v
82 restart_file = uscf_ch2upbe6311gssc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 Initializing ShellExtent
96 nshell = 13
97 ncell = 54760
98 ave nsh/cell = 1.85464
99 max nsh/cell = 13
100 nuclear repulsion energy = 6.0605491858
101
102 Total integration points = 4049
103 Integrated electron density error = -0.000032523730
104 iter 1 energy = -38.9993962613 delta = 7.15245e-02
105 Total integration points = 4049
106 Integrated electron density error = -0.000033410509
107 iter 2 energy = -39.0782442639 delta = 1.85356e-02
108 Total integration points = 11317
109 Integrated electron density error = -0.000001193824
110 iter 3 energy = -39.0822520679 delta = 3.88443e-03
111 Total integration points = 11317
112 Integrated electron density error = -0.000001344747
113 iter 4 energy = -39.0827963494 delta = 1.39829e-03
114 Total integration points = 24639
115 Integrated electron density error = -0.000000447487
116 iter 5 energy = -39.0828970862 delta = 4.38157e-04
117 Total integration points = 24639
118 Integrated electron density error = -0.000000452247
119 iter 6 energy = -39.0829143531 delta = 1.71423e-04
120 Total integration points = 46071
121 Integrated electron density error = 0.000000000930
122 iter 7 energy = -39.0829174324 delta = 6.40383e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000000807
125 iter 8 energy = -39.0829180376 delta = 3.02761e-05
126 Total integration points = 46071
127 Integrated electron density error = 0.000000000839
128 iter 9 energy = -39.0829181267 delta = 1.09723e-05
129 Total integration points = 46071
130 Integrated electron density error = 0.000000000900
131 iter 10 energy = -39.0829181401 delta = 4.29430e-06
132 Total integration points = 46071
133 Integrated electron density error = 0.000000000920
134 iter 11 energy = -39.0829182300 delta = 1.89095e-06
135 Total integration points = 46071
136 Integrated electron density error = 0.000000000933
137 iter 12 energy = -39.0829182302 delta = 7.52610e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000000932
140 iter 13 energy = -39.0829182303 delta = 2.94274e-07
141 Total integration points = 46071
142 Integrated electron density error = 0.000000000932
143 iter 14 energy = -39.0829182303 delta = 1.27074e-07
144 Total integration points = 46071
145 Integrated electron density error = 0.000000000932
146 iter 15 energy = -39.0829182303 delta = 4.52000e-08
147 Total integration points = 46071
148 Integrated electron density error = 0.000000000932
149 iter 16 energy = -39.0829182303 delta = 1.92021e-08
150
151 <S^2>exact = 2.000000
152 <S^2> = 2.002053
153
154 total scf energy = -39.0829182303
155
156 SCF::compute: gradient accuracy = 1.0000000e-06
157
158 Initializing ShellExtent
159 nshell = 13
160 ncell = 54760
161 ave nsh/cell = 1.85464
162 max nsh/cell = 13
163 Total integration points = 46071
164 Integrated electron density error = 0.000000000958
165 Total Gradient:
166 1 C 0.0000000002 -0.0000000038 -0.0496800202
167 2 H 0.0000000027 -0.0190303094 0.0248400067
168 3 H -0.0000000029 0.0190303132 0.0248400135
169
170 Value of the MolecularEnergy: -39.0829182303
171
172
173 Gradient of the MolecularEnergy:
174 1 0.0334710815
175 2 -0.0560343860
176
177 Unrestricted Kohn-Sham (UKS) Parameters:
178 Function Parameters:
179 value_accuracy = 7.076681e-09 (1.000000e-08) (computed)
180 gradient_accuracy = 7.076681e-07 (1.000000e-06) (computed)
181 hessian_accuracy = 0.000000e+00 (1.000000e-04)
182
183 Molecular Coordinates:
184 IntMolecularCoor Parameters:
185 update_bmat = no
186 scale_bonds = 1.0000000000
187 scale_bends = 1.0000000000
188 scale_tors = 1.0000000000
189 scale_outs = 1.0000000000
190 symmetry_tolerance = 1.000000e-05
191 simple_tolerance = 1.000000e-03
192 coordinate_tolerance = 1.000000e-07
193 have_fixed_values = 0
194 max_update_steps = 100
195 max_update_disp = 0.500000
196 have_fixed_values = 0
197
198 Molecular formula: CH2
199 molecule<Molecule>: (
200 symmetry = c2v
201 unit = "angstrom"
202 { n atoms geometry }={
203 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
204 2 H [ -0.0000000000 0.8570000000 0.5960000000]
205 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
206 }
207 )
208 Atomic Masses:
209 12.00000 1.00783 1.00783
210
211 Bonds:
212 STRE s1 1.10402 1 2 C-H
213 STRE s2 1.10402 1 3 C-H
214 Bends:
215 BEND b1 101.83746 2 1 3 H-C-H
216
217 SymmMolecularCoor Parameters:
218 change_coordinates = no
219 transform_hessian = yes
220 max_kappa2 = 10.000000
221
222 GaussianBasisSet:
223 nbasis = 30
224 nshell = 13
225 nprim = 24
226 name = "6-311G**"
227 Natural Population Analysis:
228 n atom charge ne(S) ne(P) ne(D)
229 1 C -0.189603 3.319872 2.865650 0.004081
230 2 H 0.094802 0.904156 0.001043
231 3 H 0.094802 0.904156 0.001043
232
233 SCF Parameters:
234 maxiter = 100
235 density_reset_frequency = 10
236 level_shift = 0.250000
237
238 UnrestrictedSCF Parameters:
239 charge = 0.0000000000
240 nalpha = 5
241 nbeta = 3
242 alpha = [ 3 0 1 1 ]
243 beta = [ 2 0 0 1 ]
244
245 Functional:
246 Standard Density Functional: PBE
247 Sum of Functionals:
248 +1.0000000000000000
249 Object of type PBEXFunctional
250 +1.0000000000000000
251 Object of type PBECFunctional
252 Integrator:
253 RadialAngularIntegrator:
254 Pruned fine grid employed
255 CPU Wall
256mpqc: 44.47 62.28
257 NAO: 0.03 0.03
258 calc: 44.14 61.94
259 compute gradient: 12.25 15.60
260 nuc rep: 0.00 0.00
261 one electron gradient: 0.02 0.03
262 overlap gradient: 0.02 0.01
263 two electron gradient: 12.21 15.56
264 grad: 12.21 15.56
265 integrate: 11.74 15.07
266 two-body: 0.19 0.21
267 vector: 31.89 46.34
268 density: 0.01 0.01
269 evals: 0.03 0.03
270 extrap: 0.04 0.05
271 fock: 31.51 45.94
272 integrate: 30.81 45.18
273 start thread: 0.17 0.19
274 stop thread: 0.00 0.02
275 input: 0.29 0.30
276 vector: 0.10 0.10
277 density: 0.00 0.01
278 evals: 0.02 0.01
279 extrap: 0.01 0.02
280 fock: 0.06 0.06
281 start thread: 0.00 0.00
282 stop thread: 0.00 0.00
283
284 End Time: Sun Apr 7 06:21:44 2002
285
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