source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt1gs.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: 10.4 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: Sat Apr 6 14:12:35 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/6-311PPgSS.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 = 1.93747
31 Minimum orthogonalization residual = 0.278081
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 = 6.0343091106
42
43 iter 1 energy = -38.1792911553 delta = 5.65162e-01
44 iter 2 energy = -38.3995944200 delta = 1.25321e-01
45 iter 3 energy = -38.4175548951 delta = 4.29817e-02
46 iter 4 energy = -38.4203411897 delta = 1.79145e-02
47 iter 5 energy = -38.4205694338 delta = 4.21252e-03
48 iter 6 energy = -38.4205972150 delta = 1.20101e-03
49 iter 7 energy = -38.4205989104 delta = 2.82164e-04
50 iter 8 energy = -38.4205989882 delta = 6.47668e-05
51 iter 9 energy = -38.4205989925 delta = 1.36933e-05
52 iter 10 energy = -38.4205989941 delta = 5.99772e-06
53 iter 11 energy = -38.4205989946 delta = 3.65931e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004953
57
58 total scf energy = -38.4205989946
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 5
63 Using Gram-Schmidt orthogonalization.
64 n(SO): 17 2 6 11
65 n(orthog SO): 15 2 6 9
66 WARNING: 4 basis functions discarded.
67 Maximum orthogonalization residual = 1
68 Minimum orthogonalization residual = 0.099075
69 The number of electrons in the projected density = 4.99686
70
71 Projecting the guess density.
72
73 The number of electrons in the guess density = 3
74 The number of electrons in the projected density = 2.99822
75
76 alpha = [ 3 0 1 1 ]
77 beta = [ 2 0 0 1 ]
78
79 Molecular formula CH2
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_ch2hfs6311ppgssc2vt1gs
84 restart_file = orthog_ch2hfs6311ppgssc2vt1gs.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 Initializing ShellExtent
98 nshell = 16
99 ncell = 241865
100 ave nsh/cell = 1.90005
101 max nsh/cell = 16
102 nuclear repulsion energy = 6.0343091106
103
104 Total integration points = 4049
105 Integrated electron density error = -0.000018832504
106 iter 1 energy = -38.1833164984 delta = 6.02154e-02
107 Total integration points = 4049
108 Integrated electron density error = -0.000025219323
109 iter 2 energy = -38.2727481475 delta = 1.56501e-02
110 Total integration points = 11317
111 Integrated electron density error = -0.000002440385
112 iter 3 energy = -38.2783157883 delta = 3.59905e-03
113 Total integration points = 11317
114 Integrated electron density error = -0.000003364586
115 iter 4 energy = -38.2792318571 delta = 1.05337e-03
116 Total integration points = 24639
117 Integrated electron density error = 0.000002427289
118 iter 5 energy = -38.2794425852 delta = 5.99966e-04
119 Total integration points = 24639
120 Integrated electron density error = 0.000002671789
121 iter 6 energy = -38.2794923246 delta = 2.68056e-04
122 Total integration points = 24639
123 Integrated electron density error = 0.000002799727
124 iter 7 energy = -38.2795032747 delta = 1.17199e-04
125 Total integration points = 46071
126 Integrated electron density error = 0.000000178380
127 iter 8 energy = -38.2795060783 delta = 6.74030e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000181618
130 iter 9 energy = -38.2795065804 delta = 3.04345e-05
131 Total integration points = 46071
132 Integrated electron density error = 0.000000183309
133 iter 10 energy = -38.2795066928 delta = 1.39232e-05
134 Total integration points = 46071
135 Integrated electron density error = 0.000000184082
136 iter 11 energy = -38.2795056890 delta = 6.86250e-06
137 Total integration points = 46071
138 Integrated electron density error = 0.000000184472
139 iter 12 energy = -38.2795056955 delta = 3.33067e-06
140 Total integration points = 46071
141 Integrated electron density error = 0.000000184653
142 iter 13 energy = -38.2795056974 delta = 1.87584e-06
143 Total integration points = 46071
144 Integrated electron density error = 0.000000184752
145 iter 14 energy = -38.2795056981 delta = 8.72628e-07
146 Total integration points = 46071
147 Integrated electron density error = 0.000000184796
148 iter 15 energy = -38.2795056986 delta = 6.27877e-07
149 Total integration points = 46071
150 Integrated electron density error = 0.000000184802
151 iter 16 energy = -38.2795056991 delta = 1.14911e-06
152 Total integration points = 46071
153 Integrated electron density error = 0.000000184852
154 iter 17 energy = -38.2795056992 delta = 2.50831e-07
155 Total integration points = 46071
156 Integrated electron density error = 0.000000184864
157 iter 18 energy = -38.2795056992 delta = 6.92356e-08
158 Total integration points = 46071
159 Integrated electron density error = 0.000000184868
160 iter 19 energy = -38.2795056992 delta = 3.07035e-08
161 Total integration points = 46071
162 Integrated electron density error = 0.000000184869
163 iter 20 energy = -38.2795056992 delta = 1.56883e-08
164
165 <S^2>exact = 2.000000
166 <S^2> = 2.002640
167
168 total scf energy = -38.2795056992
169
170 SCF::compute: gradient accuracy = 1.0000000e-06
171
172 Initializing ShellExtent
173 nshell = 16
174 ncell = 241865
175 ave nsh/cell = 1.90005
176 max nsh/cell = 16
177 Total integration points = 46071
178 Integrated electron density error = 0.000000182605
179 Total Gradient:
180 1 C -0.0000000000 -0.0000000000 -0.0392678178
181 2 H -0.0000000000 -0.0245618790 0.0196339089
182 3 H 0.0000000000 0.0245618790 0.0196339089
183
184 Value of the MolecularEnergy: -38.2795056992
185
186
187 Gradient of the MolecularEnergy:
188 1 0.0235296136
189 2 -0.0606808263
190
191 Unrestricted Kohn-Sham (UKS) Parameters:
192 Function Parameters:
193 value_accuracy = 7.547146e-09 (1.000000e-08) (computed)
194 gradient_accuracy = 7.547146e-07 (1.000000e-06) (computed)
195 hessian_accuracy = 0.000000e+00 (1.000000e-04)
196
197 Molecular Coordinates:
198 IntMolecularCoor Parameters:
199 update_bmat = no
200 scale_bonds = 1.0000000000
201 scale_bends = 1.0000000000
202 scale_tors = 1.0000000000
203 scale_outs = 1.0000000000
204 symmetry_tolerance = 1.000000e-05
205 simple_tolerance = 1.000000e-03
206 coordinate_tolerance = 1.000000e-07
207 have_fixed_values = 0
208 max_update_steps = 100
209 max_update_disp = 0.500000
210 have_fixed_values = 0
211
212 Molecular formula: CH2
213 molecule<Molecule>: (
214 symmetry = c2v
215 unit = "angstrom"
216 { n atoms geometry }={
217 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
218 2 H [ -0.0000000000 0.8600000000 0.6000000000]
219 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
220 }
221 )
222 Atomic Masses:
223 12.00000 1.00783 1.00783
224
225 Bonds:
226 STRE s1 1.10887 1 2 C-H
227 STRE s2 1.10887 1 3 C-H
228 Bends:
229 BEND b1 101.71203 2 1 3 H-C-H
230
231 SymmMolecularCoor Parameters:
232 change_coordinates = no
233 transform_hessian = yes
234 max_kappa2 = 10.000000
235
236 GaussianBasisSet:
237 nbasis = 36
238 nshell = 16
239 nprim = 27
240 name = "6-311++G**"
241 Natural Population Analysis:
242 n atom charge ne(S) ne(P) ne(D)
243 1 C -0.239194 3.301928 2.933372 0.003894
244 2 H 0.119597 0.879614 0.000789
245 3 H 0.119597 0.879614 0.000789
246
247 SCF Parameters:
248 maxiter = 100
249 density_reset_frequency = 10
250 level_shift = 0.250000
251
252 UnrestrictedSCF Parameters:
253 charge = 0.0000000000
254 nalpha = 5
255 nbeta = 3
256 alpha = [ 3 0 1 1 ]
257 beta = [ 2 0 0 1 ]
258
259 Functional:
260 Standard Density Functional: HFS
261 Sum of Functionals:
262 +1.0000000000000000
263 Object of type SlaterXFunctional
264 Integrator:
265 RadialAngularIntegrator:
266 Pruned fine grid employed
267 CPU Wall
268mpqc: 18.80 19.83
269 NAO: 0.04 0.04
270 calc: 18.48 19.51
271 compute gradient: 3.68 4.05
272 nuc rep: 0.00 0.00
273 one electron gradient: 0.04 0.04
274 overlap gradient: 0.01 0.01
275 two electron gradient: 3.63 4.00
276 grad: 3.63 4.00
277 integrate: 2.18 2.51
278 two-body: 0.26 0.31
279 vector: 14.80 15.46
280 density: 0.00 0.02
281 evals: 0.03 0.04
282 extrap: 0.09 0.06
283 fock: 13.41 14.10
284 integrate: 12.12 12.82
285 start thread: 0.42 0.39
286 stop thread: 0.02 0.02
287 input: 0.28 0.27
288 vector: 0.11 0.10
289 density: 0.03 0.01
290 evals: 0.00 0.01
291 extrap: 0.02 0.02
292 fock: 0.05 0.06
293 start thread: 0.00 0.00
294 stop thread: 0.00 0.00
295
296 End Time: Sat Apr 6 14:12:55 2002
297
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