source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2uxalphasto3gc2v.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: 9.7 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 06:24:09 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/sto-3g.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 Using guess wavefunction as starting vector
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 Using symmetric orthogonalization.
61 n(SO): 4 0 1 2
62 Maximum orthogonalization residual = 1.94235
63 Minimum orthogonalization residual = 0.275215
64 alpha = [ 3 0 1 1 ]
65 beta = [ 2 0 0 1 ]
66
67 Molecular formula CH2
68
69 MPQC options:
70 matrixkit = <ReplSCMatrixKit>
71 filename = uscf_ch2uxalphasto3gc2v
72 restart_file = uscf_ch2uxalphasto3gc2v.ckpt
73 restart = no
74 checkpoint = no
75 savestate = no
76 do_energy = yes
77 do_gradient = yes
78 optimize = no
79 write_pdb = no
80 print_mole = yes
81 print_timings = yes
82
83 SCF::compute: energy accuracy = 1.0000000e-08
84
85 Initializing ShellExtent
86 nshell = 4
87 ncell = 26912
88 ave nsh/cell = 1.4074
89 max nsh/cell = 4
90 nuclear repulsion energy = 6.0605491858
91
92 Total integration points = 4049
93 Integrated electron density error = -0.000112699391
94 iter 1 energy = -38.0209599183 delta = 5.73855e-01
95 Total integration points = 4049
96 Integrated electron density error = -0.000112766260
97 iter 2 energy = -38.0224956663 delta = 1.48868e-02
98 Total integration points = 11317
99 Integrated electron density error = -0.000001630633
100 iter 3 energy = -38.0226316957 delta = 4.80331e-03
101 Total integration points = 24639
102 Integrated electron density error = -0.000000888687
103 iter 4 energy = -38.0227301607 delta = 8.42716e-04
104 Total integration points = 24639
105 Integrated electron density error = -0.000000884954
106 iter 5 energy = -38.0227315748 delta = 2.61741e-04
107 Total integration points = 46071
108 Integrated electron density error = -0.000000056309
109 iter 6 energy = -38.0227321846 delta = 8.84754e-05
110 Total integration points = 46071
111 Integrated electron density error = -0.000000056284
112 iter 7 energy = -38.0227322004 delta = 2.90346e-05
113 Total integration points = 46071
114 Integrated electron density error = -0.000000056237
115 iter 8 energy = -38.0227322014 delta = 8.48343e-06
116 Total integration points = 46071
117 Integrated electron density error = -0.000000056226
118 iter 9 energy = -38.0227322014 delta = 2.19677e-06
119 Total integration points = 46071
120 Integrated electron density error = -0.000000056225
121 iter 10 energy = -38.0227322014 delta = 6.64112e-07
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056224
124 iter 11 energy = -38.0226458661 delta = 2.29607e-07
125 Total integration points = 46071
126 Integrated electron density error = -0.000000056225
127 iter 12 energy = -38.0226458661 delta = 8.11358e-08
128 Total integration points = 46071
129 Integrated electron density error = -0.000000056299
130 iter 13 energy = -38.0226458667 delta = 1.93102e-05
131 Total integration points = 46071
132 Integrated electron density error = -0.000000056242
133 iter 14 energy = -38.0226458675 delta = 1.11297e-05
134 Total integration points = 46071
135 Integrated electron density error = -0.000000056227
136 iter 15 energy = -38.0226458676 delta = 3.04163e-06
137 Total integration points = 46071
138 Integrated electron density error = -0.000000056225
139 iter 16 energy = -38.0226458677 delta = 4.82231e-07
140 Total integration points = 46071
141 Integrated electron density error = -0.000000056224
142 iter 17 energy = -38.0226458677 delta = 2.52156e-07
143 Total integration points = 46071
144 Integrated electron density error = -0.000000056225
145 iter 18 energy = -38.0226458677 delta = 1.04237e-07
146 Total integration points = 46071
147 Integrated electron density error = -0.000000056225
148 iter 19 energy = -38.0226458677 delta = 2.78533e-08
149
150 <S^2>exact = 2.000000
151 <S^2> = 2.002725
152
153 total scf energy = -38.0226458677
154
155 SCF::compute: gradient accuracy = 1.0000000e-06
156
157 Initializing ShellExtent
158 nshell = 4
159 ncell = 26912
160 ave nsh/cell = 1.4074
161 max nsh/cell = 4
162 Total integration points = 46071
163 Integrated electron density error = -0.000000056342
164 Total Gradient:
165 1 C -0.0000000000 -0.0000000000 -0.0433100551
166 2 H 0.0000000000 -0.0253037307 0.0216550276
167 3 H 0.0000000000 0.0253037307 0.0216550276
168
169 Value of the MolecularEnergy: -38.0226458677
170
171
172 Gradient of the MolecularEnergy:
173 1 0.0265613430
174 2 -0.0635461330
175
176 Unrestricted Kohn-Sham (UKS) Parameters:
177 Function Parameters:
178 value_accuracy = 7.265662e-09 (1.000000e-08) (computed)
179 gradient_accuracy = 7.265662e-07 (1.000000e-06) (computed)
180 hessian_accuracy = 0.000000e+00 (1.000000e-04)
181
182 Molecular Coordinates:
183 IntMolecularCoor Parameters:
184 update_bmat = no
185 scale_bonds = 1.0000000000
186 scale_bends = 1.0000000000
187 scale_tors = 1.0000000000
188 scale_outs = 1.0000000000
189 symmetry_tolerance = 1.000000e-05
190 simple_tolerance = 1.000000e-03
191 coordinate_tolerance = 1.000000e-07
192 have_fixed_values = 0
193 max_update_steps = 100
194 max_update_disp = 0.500000
195 have_fixed_values = 0
196
197 Molecular formula: CH2
198 molecule<Molecule>: (
199 symmetry = c2v
200 unit = "angstrom"
201 { n atoms geometry }={
202 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
203 2 H [ -0.0000000000 0.8570000000 0.5960000000]
204 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
205 }
206 )
207 Atomic Masses:
208 12.00000 1.00783 1.00783
209
210 Bonds:
211 STRE s1 1.10402 1 2 C-H
212 STRE s2 1.10402 1 3 C-H
213 Bends:
214 BEND b1 101.83746 2 1 3 H-C-H
215
216 SymmMolecularCoor Parameters:
217 change_coordinates = no
218 transform_hessian = yes
219 max_kappa2 = 10.000000
220
221 GaussianBasisSet:
222 nbasis = 7
223 nshell = 4
224 nprim = 12
225 name = "STO-3G"
226 Natural Population Analysis:
227 n atom charge ne(S) ne(P)
228 1 C 0.026039 3.239783 2.734178
229 2 H -0.013019 1.013019
230 3 H -0.013019 1.013019
231
232 SCF Parameters:
233 maxiter = 100
234 density_reset_frequency = 10
235 level_shift = 0.250000
236
237 UnrestrictedSCF Parameters:
238 charge = 0.0000000000
239 nalpha = 5
240 nbeta = 3
241 alpha = [ 3 0 1 1 ]
242 beta = [ 2 0 0 1 ]
243
244 Functional:
245 Standard Density Functional: XALPHA
246 Sum of Functionals:
247 +1.0000000000000000
248 XalphaFunctional: alpha = 0.70000000
249 Integrator:
250 RadialAngularIntegrator:
251 Pruned fine grid employed
252 CPU Wall
253mpqc: 4.45 5.12
254 NAO: 0.01 0.01
255 calc: 4.19 4.87
256 compute gradient: 0.78 0.89
257 nuc rep: 0.00 0.00
258 one electron gradient: 0.00 0.01
259 overlap gradient: 0.01 0.00
260 two electron gradient: 0.77 0.88
261 grad: 0.77 0.88
262 integrate: 0.58 0.70
263 two-body: 0.03 0.03
264 vector: 3.41 3.97
265 density: 0.00 0.01
266 evals: 0.00 0.02
267 extrap: 0.04 0.04
268 fock: 3.19 3.74
269 integrate: 2.99 3.54
270 start thread: 0.01 0.01
271 stop thread: 0.00 0.00
272 input: 0.25 0.25
273 vector: 0.10 0.10
274 density: 0.01 0.01
275 evals: 0.01 0.01
276 extrap: 0.02 0.02
277 fock: 0.06 0.06
278 start thread: 0.00 0.00
279 stop thread: 0.00 0.00
280
281 End Time: Sun Apr 7 06:24:14 2002
282
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