source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ukmlypsto3gc2v.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 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:17:41 2006
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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 USCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 1 2
33 Maximum orthogonalization residual = 1.94235
34 Minimum orthogonalization residual = 0.275215
35 alpha = [ 3 0 1 1 ]
36 beta = [ 2 0 0 1 ]
37
38 USCF::init: total charge = 0
39
40 Using guess wavefunction as starting vector
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 nuclear repulsion energy = 6.0605491858
45
46 Beginning iterations. Basis is STO-3G.
47 565 integrals
48 iter 1 energy = -38.1820699187 delta = 5.64824e-01
49 565 integrals
50 iter 2 energy = -38.4003011385 delta = 1.24674e-01
51 565 integrals
52 iter 3 energy = -38.4180544451 delta = 4.28738e-02
53 565 integrals
54 iter 4 energy = -38.4207818964 delta = 1.77645e-02
55 565 integrals
56 iter 5 energy = -38.4210039537 delta = 4.15403e-03
57 565 integrals
58 iter 6 energy = -38.4210309242 delta = 1.17802e-03
59 565 integrals
60 iter 7 energy = -38.4210325834 delta = 2.78023e-04
61 565 integrals
62 iter 8 energy = -38.4210326590 delta = 6.34829e-05
63 565 integrals
64 iter 9 energy = -38.4210326633 delta = 1.34588e-05
65 565 integrals
66 iter 10 energy = -38.4210326648 delta = 5.94892e-06
67 565 integrals
68 iter 11 energy = -38.4210326652 delta = 3.49557e-06
69
70 <S^2>exact = 2.000000
71 <S^2> = 2.004930
72
73 total scf energy = -38.4210326652
74
75 Using symmetric orthogonalization.
76 n(basis): 4 0 1 2
77 Maximum orthogonalization residual = 1.94235
78 Minimum orthogonalization residual = 0.275215
79 alpha = [ 3 0 1 1 ]
80 beta = [ 2 0 0 1 ]
81
82 Molecular formula CH2
83
84 MPQC options:
85 matrixkit = <ReplSCMatrixKit>
86 filename = ./uscf_ch2ukmlypsto3gc2v
87 restart_file = ./uscf_ch2ukmlypsto3gc2v.ckpt
88 restart = no
89 checkpoint = no
90 savestate = no
91 do_energy = yes
92 do_gradient = yes
93 optimize = no
94 write_pdb = no
95 print_mole = yes
96 print_timings = yes
97
98 SCF::compute: energy accuracy = 1.0000000e-08
99
100 nuclear repulsion energy = 6.0605491858
101
102 Beginning iterations. Basis is STO-3G.
103 565 integrals
104 Total integration points = 4009
105 Integrated electron density error = -0.000113982722
106 iter 1 energy = -38.5596026793 delta = 5.73855e-01
107 565 integrals
108 Total integration points = 11317
109 Integrated electron density error = -0.000001623612
110 iter 2 energy = -38.5610069831 delta = 9.83213e-03
111 565 integrals
112 Total integration points = 11317
113 Integrated electron density error = -0.000001647923
114 iter 3 energy = -38.5612484221 delta = 2.08893e-03
115 565 integrals
116 Total integration points = 11317
117 Integrated electron density error = -0.000001648998
118 iter 4 energy = -38.5613442097 delta = 1.59091e-03
119 565 integrals
120 Total integration points = 11317
121 Integrated electron density error = -0.000001650324
122 iter 5 energy = -38.5613685783 delta = 1.07581e-03
123 565 integrals
124 Total integration points = 24503
125 Integrated electron density error = -0.000001434181
126 iter 6 energy = -38.5613705053 delta = 2.36293e-04
127 565 integrals
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056510
130 iter 7 energy = -38.5613710423 delta = 5.14543e-05
131 565 integrals
132 Total integration points = 46071
133 Integrated electron density error = -0.000000056427
134 iter 8 energy = -38.5613710452 delta = 8.69977e-06
135 565 integrals
136 Total integration points = 46071
137 Integrated electron density error = -0.000000056415
138 iter 9 energy = -38.5613710463 delta = 2.87213e-06
139 565 integrals
140 Total integration points = 46071
141 Integrated electron density error = -0.000000056413
142 iter 10 energy = -38.5613710463 delta = 7.68360e-07
143 565 integrals
144 Total integration points = 46071
145 Integrated electron density error = -0.000000056412
146 iter 11 energy = -38.5613710463 delta = 1.92445e-07
147 565 integrals
148 Total integration points = 46071
149 Integrated electron density error = -0.000000056412
150 iter 12 energy = -38.5613710463 delta = 6.55542e-08
151 565 integrals
152 Total integration points = 46071
153 Integrated electron density error = -0.000000056412
154 iter 13 energy = -38.5613710463 delta = 1.99245e-08
155
156 <S^2>exact = 2.000000
157 <S^2> = 2.001665
158
159 total scf energy = -38.5613710463
160
161 SCF::compute: gradient accuracy = 1.0000000e-06
162
163 Total integration points = 46071
164 Integrated electron density error = -0.000000056530
165 Total Gradient:
166 1 C -0.0000000000 -0.0000000000 -0.0662646325
167 2 H 0.0000000000 -0.0160801955 0.0331323162
168 3 H 0.0000000000 0.0160801955 0.0331323162
169
170 Value of the MolecularEnergy: -38.5613710463
171
172
173 Gradient of the MolecularEnergy:
174 1 0.0474398889
175 2 -0.0590495364
176
177 Unrestricted Kohn-Sham (UKS) Parameters:
178 Function Parameters:
179 value_accuracy = 6.694135e-09 (1.000000e-08) (computed)
180 gradient_accuracy = 6.694135e-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 Electronic basis:
223 GaussianBasisSet:
224 nbasis = 7
225 nshell = 4
226 nprim = 12
227 name = "STO-3G"
228 Natural Population Analysis:
229 n atom charge ne(S) ne(P)
230 1 C 0.035231 3.257880 2.706888
231 2 H -0.017616 1.017616
232 3 H -0.017616 1.017616
233
234 SCF Parameters:
235 maxiter = 100
236 density_reset_frequency = 10
237 level_shift = 0.250000
238
239 UnrestrictedSCF Parameters:
240 charge = 0.0000000000
241 nalpha = 5
242 nbeta = 3
243 alpha = [ 3 0 1 1 ]
244 beta = [ 2 0 0 1 ]
245
246 Functional:
247 Standard Density Functional: KMLYP
248 Sum of Functionals:
249 +0.5570000000000001 Hartree-Fock Exchange
250 +0.4430000000000000
251 Object of type SlaterXFunctional
252 +0.5520000000000000
253 Object of type VWN1LCFunctional
254 +0.4480000000000000
255 Object of type LYPCFunctional
256 Integrator:
257 RadialAngularIntegrator:
258 Pruned fine grid employed
259 CPU Wall
260mpqc: 3.48 3.49
261 NAO: 0.00 0.00
262 calc: 3.41 3.42
263 compute gradient: 0.81 0.81
264 nuc rep: 0.00 0.00
265 one electron gradient: 0.00 0.00
266 overlap gradient: 0.00 0.00
267 two electron gradient: 0.81 0.81
268 grad: 0.81 0.81
269 integrate: 0.76 0.77
270 two-body: 0.01 0.01
271 vector: 2.59 2.60
272 density: 0.00 0.00
273 evals: 0.02 0.00
274 extrap: 0.00 0.01
275 fock: 2.53 2.55
276 integrate: 2.50 2.52
277 start thread: 0.00 0.00
278 stop thread: 0.00 0.00
279 input: 0.07 0.07
280 vector: 0.03 0.03
281 density: 0.00 0.00
282 evals: 0.00 0.00
283 extrap: 0.01 0.01
284 fock: 0.02 0.01
285 start thread: 0.00 0.00
286 stop thread: 0.00 0.00
287
288 End Time: Tue Feb 21 01:17:44 2006
289
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