source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ub3pw916311gssc2v.out

Candidate_v1.6.1
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: 10.3 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 06:12:44 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_ch2ub3pw916311gssc2v
82 restart_file = uscf_ch2ub3pw916311gssc2v.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 = -39.0538982560 delta = 7.15245e-02
105 Total integration points = 4049
106 Integrated electron density error = -0.000034220028
107 iter 2 energy = -39.1261728447 delta = 1.64398e-02
108 Total integration points = 11317
109 Integrated electron density error = -0.000000972632
110 iter 3 energy = -39.1317341322 delta = 4.26851e-03
111 Total integration points = 11317
112 Integrated electron density error = -0.000001138785
113 iter 4 energy = -39.1325359791 delta = 1.55974e-03
114 Total integration points = 24639
115 Integrated electron density error = -0.000000449868
116 iter 5 energy = -39.1326873081 delta = 5.65991e-04
117 Total integration points = 24639
118 Integrated electron density error = -0.000000453553
119 iter 6 energy = -39.1327178552 delta = 2.34345e-04
120 Total integration points = 46071
121 Integrated electron density error = 0.000000000123
122 iter 7 energy = -39.1327232260 delta = 8.81588e-05
123 Total integration points = 46071
124 Integrated electron density error = -0.000000000008
125 iter 8 energy = -39.1327241746 delta = 3.51605e-05
126 Total integration points = 46071
127 Integrated electron density error = -0.000000000013
128 iter 9 energy = -39.1327243144 delta = 1.31678e-05
129 Total integration points = 46071
130 Integrated electron density error = 0.000000000025
131 iter 10 energy = -39.1327243333 delta = 4.84623e-06
132 Total integration points = 46071
133 Integrated electron density error = 0.000000000052
134 iter 11 energy = -39.1327244615 delta = 1.86360e-06
135 Total integration points = 46071
136 Integrated electron density error = 0.000000000063
137 iter 12 energy = -39.1327244617 delta = 5.24775e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000000062
140 iter 13 energy = -39.1327244618 delta = 2.27461e-07
141 Total integration points = 46071
142 Integrated electron density error = 0.000000000062
143 iter 14 energy = -39.1327244618 delta = 1.21005e-07
144 Total integration points = 46071
145 Integrated electron density error = 0.000000000062
146 iter 15 energy = -39.1327244618 delta = 6.75448e-08
147 Total integration points = 46071
148 Integrated electron density error = 0.000000000062
149 iter 16 energy = -39.1327244618 delta = 1.39510e-07
150 Total integration points = 46071
151 Integrated electron density error = 0.000000000062
152 iter 17 energy = -39.1327244618 delta = 2.96398e-08
153 Total integration points = 46071
154 Integrated electron density error = 0.000000000062
155 iter 18 energy = -39.1327244618 delta = 2.00353e-08
156 Total integration points = 46071
157 Integrated electron density error = 0.000000000062
158 iter 19 energy = -39.1327244618 delta = 1.31574e-08
159
160 <S^2>exact = 2.000000
161 <S^2> = 2.002377
162
163 total scf energy = -39.1327244618
164
165 SCF::compute: gradient accuracy = 1.0000000e-06
166
167 Initializing ShellExtent
168 nshell = 13
169 ncell = 54760
170 ave nsh/cell = 1.85464
171 max nsh/cell = 13
172 Total integration points = 46071
173 Integrated electron density error = 0.000000000176
174 Total Gradient:
175 1 C 0.0000000002 -0.0000000004 -0.0571375741
176 2 H -0.0000000004 -0.0155298070 0.0285687868
177 3 H 0.0000000001 0.0155298074 0.0285687874
178
179 Value of the MolecularEnergy: -39.1327244618
180
181
182 Gradient of the MolecularEnergy:
183 1 0.0404055814
184 2 -0.0537235658
185
186 Unrestricted Kohn-Sham (UKS) Parameters:
187 Function Parameters:
188 value_accuracy = 6.347943e-09 (1.000000e-08) (computed)
189 gradient_accuracy = 6.347943e-07 (1.000000e-06) (computed)
190 hessian_accuracy = 0.000000e+00 (1.000000e-04)
191
192 Molecular Coordinates:
193 IntMolecularCoor Parameters:
194 update_bmat = no
195 scale_bonds = 1.0000000000
196 scale_bends = 1.0000000000
197 scale_tors = 1.0000000000
198 scale_outs = 1.0000000000
199 symmetry_tolerance = 1.000000e-05
200 simple_tolerance = 1.000000e-03
201 coordinate_tolerance = 1.000000e-07
202 have_fixed_values = 0
203 max_update_steps = 100
204 max_update_disp = 0.500000
205 have_fixed_values = 0
206
207 Molecular formula: CH2
208 molecule<Molecule>: (
209 symmetry = c2v
210 unit = "angstrom"
211 { n atoms geometry }={
212 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
213 2 H [ -0.0000000000 0.8570000000 0.5960000000]
214 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
215 }
216 )
217 Atomic Masses:
218 12.00000 1.00783 1.00783
219
220 Bonds:
221 STRE s1 1.10402 1 2 C-H
222 STRE s2 1.10402 1 3 C-H
223 Bends:
224 BEND b1 101.83746 2 1 3 H-C-H
225
226 SymmMolecularCoor Parameters:
227 change_coordinates = no
228 transform_hessian = yes
229 max_kappa2 = 10.000000
230
231 GaussianBasisSet:
232 nbasis = 30
233 nshell = 13
234 nprim = 24
235 name = "6-311G**"
236 Natural Population Analysis:
237 n atom charge ne(S) ne(P) ne(D)
238 1 C -0.180952 3.311317 2.865263 0.004372
239 2 H 0.090476 0.908470 0.001055
240 3 H 0.090476 0.908470 0.001055
241
242 SCF Parameters:
243 maxiter = 100
244 density_reset_frequency = 10
245 level_shift = 0.250000
246
247 UnrestrictedSCF Parameters:
248 charge = 0.0000000000
249 nalpha = 5
250 nbeta = 3
251 alpha = [ 3 0 1 1 ]
252 beta = [ 2 0 0 1 ]
253
254 Functional:
255 Standard Density Functional: B3PW91
256 Sum of Functionals:
257 +0.8000000000000000
258 Object of type SlaterXFunctional
259 +0.7200000000000000
260 Object of type Becke88XFunctional
261 +0.8100000000000001
262 Object of type PW91CFunctional
263 +0.1900000000000000
264 Object of type PW92LCFunctional
265 Integrator:
266 RadialAngularIntegrator:
267 Pruned fine grid employed
268 CPU Wall
269mpqc: 55.74 77.65
270 NAO: 0.03 0.03
271 calc: 55.43 77.29
272 compute gradient: 12.67 15.62
273 nuc rep: 0.00 0.00
274 one electron gradient: 0.03 0.03
275 overlap gradient: 0.01 0.01
276 two electron gradient: 12.63 15.58
277 grad: 12.63 15.58
278 integrate: 12.17 15.08
279 two-body: 0.19 0.21
280 vector: 42.76 61.67
281 density: 0.01 0.01
282 evals: 0.07 0.04
283 extrap: 0.06 0.06
284 fock: 42.31 61.25
285 integrate: 41.50 60.36
286 start thread: 0.17 0.21
287 stop thread: 0.00 0.02
288 input: 0.28 0.32
289 vector: 0.10 0.10
290 density: 0.00 0.01
291 evals: 0.01 0.01
292 extrap: 0.02 0.02
293 fock: 0.06 0.06
294 start thread: 0.00 0.00
295 stop thread: 0.00 0.00
296
297 End Time: Sun Apr 7 06:14:02 2002
298
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