source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_ch2hfs6311ppgssc2vt0sym.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: 10.3 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 14:11:50 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 symmetric orthogonalization.
64 n(SO): 17 2 6 11
65 Maximum orthogonalization residual = 6.22505
66 Minimum orthogonalization residual = 0.00429792
67 The number of electrons in the projected density = 4.99772
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 = 2.99912
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 = orthog_ch2hfs6311ppgssc2vt0sym
82 restart_file = orthog_ch2hfs6311ppgssc2vt0sym.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 = 16
97 ncell = 241865
98 ave nsh/cell = 1.90005
99 max nsh/cell = 16
100 nuclear repulsion energy = 6.0343091106
101
102 Total integration points = 4049
103 Integrated electron density error = -0.000018484802
104 iter 1 energy = -38.1836858494 delta = 6.01745e-02
105 Total integration points = 4049
106 Integrated electron density error = -0.000024360547
107 iter 2 energy = -38.2749001943 delta = 1.62959e-02
108 Total integration points = 11317
109 Integrated electron density error = -0.000002196806
110 iter 3 energy = -38.2803130618 delta = 3.94747e-03
111 Total integration points = 11317
112 Integrated electron density error = -0.000003096304
113 iter 4 energy = -38.2812560059 delta = 1.29291e-03
114 Total integration points = 24639
115 Integrated electron density error = 0.000002017428
116 iter 5 energy = -38.2814726480 delta = 6.48042e-04
117 Total integration points = 24639
118 Integrated electron density error = 0.000002243443
119 iter 6 energy = -38.2815205830 delta = 2.77944e-04
120 Total integration points = 24639
121 Integrated electron density error = 0.000002387807
122 iter 7 energy = -38.2815322225 delta = 1.32584e-04
123 Total integration points = 46071
124 Integrated electron density error = 0.000000175220
125 iter 8 energy = -38.2815349072 delta = 6.63047e-05
126 Total integration points = 46071
127 Integrated electron density error = 0.000000176108
128 iter 9 energy = -38.2815354128 delta = 3.05767e-05
129 Total integration points = 46071
130 Integrated electron density error = 0.000000175967
131 iter 10 energy = -38.2815355189 delta = 1.40713e-05
132 Total integration points = 46071
133 Integrated electron density error = 0.000000176457
134 iter 11 energy = -38.2815355415 delta = 6.86238e-06
135 Total integration points = 46071
136 Integrated electron density error = 0.000000176287
137 iter 12 energy = -38.2815355470 delta = 3.42835e-06
138 Total integration points = 46071
139 Integrated electron density error = 0.000000176499
140 iter 13 energy = -38.2815355483 delta = 1.63141e-06
141 Total integration points = 46071
142 Integrated electron density error = 0.000000176754
143 iter 14 energy = -38.2815355486 delta = 7.92474e-07
144 Total integration points = 46071
145 Integrated electron density error = 0.000000176833
146 iter 15 energy = -38.2815355487 delta = 3.90626e-07
147 Total integration points = 46071
148 Integrated electron density error = 0.000000176834
149 iter 16 energy = -38.2815355487 delta = 1.89162e-07
150 Total integration points = 46071
151 Integrated electron density error = 0.000000176830
152 iter 17 energy = -38.2815355487 delta = 8.89062e-08
153 Total integration points = 46071
154 Integrated electron density error = 0.000000176828
155 iter 18 energy = -38.2815355487 delta = 4.26910e-08
156 Total integration points = 46071
157 Integrated electron density error = 0.000000176826
158 iter 19 energy = -38.2815355487 delta = 2.07395e-08
159 Total integration points = 46071
160 Integrated electron density error = 0.000000176825
161 iter 20 energy = -38.2815355487 delta = 1.05436e-08
162
163 <S^2>exact = 2.000000
164 <S^2> = 2.002757
165
166 total scf energy = -38.2815355487
167
168 SCF::compute: gradient accuracy = 1.0000000e-06
169
170 Initializing ShellExtent
171 nshell = 16
172 ncell = 241865
173 ave nsh/cell = 1.90005
174 max nsh/cell = 16
175 Total integration points = 46071
176 Integrated electron density error = 0.000000176697
177 Total Gradient:
178 1 C -0.0000000000 -0.0000000000 -0.0356188316
179 2 H -0.0000000000 -0.0253433596 0.0178094158
180 3 H 0.0000000000 0.0253433596 0.0178094158
181
182 Value of the MolecularEnergy: -38.2815355487
183
184
185 Gradient of the MolecularEnergy:
186 1 0.0204148329
187 2 -0.0602244886
188
189 Unrestricted Kohn-Sham (UKS) Parameters:
190 Function Parameters:
191 value_accuracy = 5.211873e-09 (1.000000e-08) (computed)
192 gradient_accuracy = 5.211873e-07 (1.000000e-06) (computed)
193 hessian_accuracy = 0.000000e+00 (1.000000e-04)
194
195 Molecular Coordinates:
196 IntMolecularCoor Parameters:
197 update_bmat = no
198 scale_bonds = 1.0000000000
199 scale_bends = 1.0000000000
200 scale_tors = 1.0000000000
201 scale_outs = 1.0000000000
202 symmetry_tolerance = 1.000000e-05
203 simple_tolerance = 1.000000e-03
204 coordinate_tolerance = 1.000000e-07
205 have_fixed_values = 0
206 max_update_steps = 100
207 max_update_disp = 0.500000
208 have_fixed_values = 0
209
210 Molecular formula: CH2
211 molecule<Molecule>: (
212 symmetry = c2v
213 unit = "angstrom"
214 { n atoms geometry }={
215 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
216 2 H [ -0.0000000000 0.8600000000 0.6000000000]
217 3 H [ -0.0000000000 -0.8600000000 0.6000000000]
218 }
219 )
220 Atomic Masses:
221 12.00000 1.00783 1.00783
222
223 Bonds:
224 STRE s1 1.10887 1 2 C-H
225 STRE s2 1.10887 1 3 C-H
226 Bends:
227 BEND b1 101.71203 2 1 3 H-C-H
228
229 SymmMolecularCoor Parameters:
230 change_coordinates = no
231 transform_hessian = yes
232 max_kappa2 = 10.000000
233
234 GaussianBasisSet:
235 nbasis = 36
236 nshell = 16
237 nprim = 27
238 name = "6-311++G**"
239 Natural Population Analysis:
240 n atom charge ne(S) ne(P) ne(D)
241 1 C -0.215946 3.300911 2.911449 0.003586
242 2 H 0.107973 0.891132 0.000895
243 3 H 0.107973 0.891132 0.000895
244
245 SCF Parameters:
246 maxiter = 100
247 density_reset_frequency = 10
248 level_shift = 0.250000
249
250 UnrestrictedSCF Parameters:
251 charge = 0.0000000000
252 nalpha = 5
253 nbeta = 3
254 alpha = [ 3 0 1 1 ]
255 beta = [ 2 0 0 1 ]
256
257 Functional:
258 Standard Density Functional: HFS
259 Sum of Functionals:
260 +1.0000000000000000
261 Object of type SlaterXFunctional
262 Integrator:
263 RadialAngularIntegrator:
264 Pruned fine grid employed
265 CPU Wall
266mpqc: 20.78 22.13
267 NAO: 0.05 0.04
268 calc: 20.47 21.81
269 compute gradient: 4.13 4.56
270 nuc rep: 0.00 0.00
271 one electron gradient: 0.03 0.04
272 overlap gradient: 0.02 0.01
273 two electron gradient: 4.08 4.51
274 grad: 4.08 4.51
275 integrate: 2.58 2.99
276 two-body: 0.28 0.31
277 vector: 16.34 17.25
278 density: 0.00 0.02
279 evals: 0.11 0.05
280 extrap: 0.03 0.06
281 fock: 14.99 15.91
282 integrate: 13.77 14.62
283 start thread: 0.41 0.40
284 stop thread: 0.00 0.02
285 input: 0.26 0.27
286 vector: 0.10 0.10
287 density: 0.01 0.01
288 evals: 0.01 0.01
289 extrap: 0.02 0.02
290 fock: 0.05 0.06
291 start thread: 0.00 0.00
292 stop thread: 0.00 0.00
293
294 End Time: Sat Apr 6 14:12:12 2002
295
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