source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ub3lyp6311gssc2v.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: 10.0 KB
RevLine 
[0b990d]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 06:10:23 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_ch2ub3lyp6311gssc2v
82 restart_file = uscf_ch2ub3lyp6311gssc2v.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 = -39.0629670232 delta = 7.15245e-02
105 Total integration points = 4049
106 Integrated electron density error = -0.000033247720
107 iter 2 energy = -39.1402431042 delta = 1.74506e-02
108 Total integration points = 11317
109 Integrated electron density error = -0.000001138258
110 iter 3 energy = -39.1458315981 delta = 4.27010e-03
111 Total integration points = 11317
112 Integrated electron density error = -0.000001320918
113 iter 4 energy = -39.1466292330 delta = 1.53123e-03
114 Total integration points = 24639
115 Integrated electron density error = -0.000000463268
116 iter 5 energy = -39.1467887181 delta = 5.51171e-04
117 Total integration points = 24639
118 Integrated electron density error = -0.000000468834
119 iter 6 energy = -39.1468218434 delta = 2.34004e-04
120 Total integration points = 46071
121 Integrated electron density error = 0.000000000930
122 iter 7 energy = -39.1468267689 delta = 8.47936e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000000916
125 iter 8 energy = -39.1468277467 delta = 3.55893e-05
126 Total integration points = 46071
127 Integrated electron density error = 0.000000000951
128 iter 9 energy = -39.1468278782 delta = 1.27023e-05
129 Total integration points = 46071
130 Integrated electron density error = 0.000000000996
131 iter 10 energy = -39.1468278947 delta = 4.59989e-06
132 Total integration points = 46071
133 Integrated electron density error = 0.000000001018
134 iter 11 energy = -39.1468280466 delta = 1.69055e-06
135 Total integration points = 46071
136 Integrated electron density error = 0.000000001028
137 iter 12 energy = -39.1468280468 delta = 5.31151e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000001026
140 iter 13 energy = -39.1468280469 delta = 1.49558e-07
141 Total integration points = 46071
142 Integrated electron density error = 0.000000001026
143 iter 14 energy = -39.1468280469 delta = 5.39328e-08
144 Total integration points = 46071
145 Integrated electron density error = 0.000000001026
146 iter 15 energy = -39.1468280469 delta = 5.94680e-08
147 Total integration points = 46071
148 Integrated electron density error = 0.000000001026
149 iter 16 energy = -39.1468280469 delta = 5.38676e-08
150 Total integration points = 46071
151 Integrated electron density error = 0.000000001026
152 iter 17 energy = -39.1468280469 delta = 1.31210e-08
153
154 <S^2>exact = 2.000000
155 <S^2> = 2.002011
156
157 total scf energy = -39.1468280469
158
159 SCF::compute: gradient accuracy = 1.0000000e-06
160
161 Initializing ShellExtent
162 nshell = 13
163 ncell = 54760
164 ave nsh/cell = 1.85464
165 max nsh/cell = 13
166 Total integration points = 46071
167 Integrated electron density error = 0.000000001059
168 Total Gradient:
169 1 C 0.0000000000 -0.0000000000 -0.0573283532
170 2 H -0.0000000000 -0.0161441559 0.0286641766
171 3 H -0.0000000000 0.0161441559 0.0286641766
172
173 Value of the MolecularEnergy: -39.1468280469
174
175
176 Gradient of the MolecularEnergy:
177 1 0.0403714841
178 2 -0.0548516706
179
180 Unrestricted Kohn-Sham (UKS) Parameters:
181 Function Parameters:
182 value_accuracy = 6.914911e-09 (1.000000e-08) (computed)
183 gradient_accuracy = 6.914911e-07 (1.000000e-06) (computed)
184 hessian_accuracy = 0.000000e+00 (1.000000e-04)
185
186 Molecular Coordinates:
187 IntMolecularCoor Parameters:
188 update_bmat = no
189 scale_bonds = 1.0000000000
190 scale_bends = 1.0000000000
191 scale_tors = 1.0000000000
192 scale_outs = 1.0000000000
193 symmetry_tolerance = 1.000000e-05
194 simple_tolerance = 1.000000e-03
195 coordinate_tolerance = 1.000000e-07
196 have_fixed_values = 0
197 max_update_steps = 100
198 max_update_disp = 0.500000
199 have_fixed_values = 0
200
201 Molecular formula: CH2
202 molecule<Molecule>: (
203 symmetry = c2v
204 unit = "angstrom"
205 { n atoms geometry }={
206 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
207 2 H [ -0.0000000000 0.8570000000 0.5960000000]
208 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
209 }
210 )
211 Atomic Masses:
212 12.00000 1.00783 1.00783
213
214 Bonds:
215 STRE s1 1.10402 1 2 C-H
216 STRE s2 1.10402 1 3 C-H
217 Bends:
218 BEND b1 101.83746 2 1 3 H-C-H
219
220 SymmMolecularCoor Parameters:
221 change_coordinates = no
222 transform_hessian = yes
223 max_kappa2 = 10.000000
224
225 GaussianBasisSet:
226 nbasis = 30
227 nshell = 13
228 nprim = 24
229 name = "6-311G**"
230 Natural Population Analysis:
231 n atom charge ne(S) ne(P) ne(D)
232 1 C -0.180655 3.319681 2.856628 0.004347
233 2 H 0.090328 0.908613 0.001059
234 3 H 0.090328 0.908613 0.001059
235
236 SCF Parameters:
237 maxiter = 100
238 density_reset_frequency = 10
239 level_shift = 0.250000
240
241 UnrestrictedSCF Parameters:
242 charge = 0.0000000000
243 nalpha = 5
244 nbeta = 3
245 alpha = [ 3 0 1 1 ]
246 beta = [ 2 0 0 1 ]
247
248 Functional:
249 Standard Density Functional: B3LYP
250 Sum of Functionals:
251 +0.8000000000000000
252 Object of type SlaterXFunctional
253 +0.7200000000000000
254 Object of type Becke88XFunctional
255 +0.1900000000000000
256 Object of type VWN1LCFunctional
257 +0.8100000000000001
258 Object of type LYPCFunctional
259 Integrator:
260 RadialAngularIntegrator:
261 Pruned fine grid employed
262 CPU Wall
263mpqc: 42.21 60.79
264 NAO: 0.03 0.03
265 calc: 41.85 60.30
266 compute gradient: 12.11 15.44
267 nuc rep: 0.00 0.00
268 one electron gradient: 0.02 0.03
269 overlap gradient: 0.02 0.01
270 two electron gradient: 12.07 15.40
271 grad: 12.06 15.40
272 integrate: 11.58 14.90
273 two-body: 0.20 0.22
274 vector: 29.74 44.86
275 density: 0.00 0.01
276 evals: 0.04 0.03
277 extrap: 0.05 0.05
278 fock: 29.34 44.45
279 integrate: 28.52 43.65
280 start thread: 0.20 0.20
281 stop thread: 0.00 0.01
282 input: 0.33 0.45
283 vector: 0.10 0.11
284 density: 0.01 0.01
285 evals: 0.01 0.01
286 extrap: 0.03 0.02
287 fock: 0.05 0.06
288 start thread: 0.00 0.00
289 stop thread: 0.00 0.00
290
291 End Time: Sun Apr 7 06:11:24 2002
292
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