source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsoshfk6311gssc2v.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: 9.2 KB
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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 13:43:36 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 HSOSSCF::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 docc = [ 2 0 0 1 ]
33 socc = [ 1 0 1 0 ]
34
35 HSOSSCF::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 = -38.4083575544 delta = 1.45984e-01
45 iter 3 energy = -38.4168336215 delta = 3.56591e-02
46 iter 4 energy = -38.4175716540 delta = 1.01929e-02
47 iter 5 energy = -38.4176486511 delta = 4.37691e-03
48 iter 6 energy = -38.4176552372 delta = 6.66000e-04
49 iter 7 energy = -38.4176560606 delta = 2.30956e-04
50 iter 8 energy = -38.4176560751 delta = 4.38489e-05
51 iter 9 energy = -38.4176560764 delta = 1.13693e-05
52 iter 10 energy = -38.4176560765 delta = 3.21030e-06
53
54 HOMO is 1 B1 = 0.003112
55 LUMO is 2 B2 = 0.704260
56
57 total scf energy = -38.4176560765
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 8
62 Using symmetric orthogonalization.
63 n(SO): 14 2 5 9
64 Maximum orthogonalization residual = 4.53967
65 Minimum orthogonalization residual = 0.0225907
66 The number of electrons in the projected density = 7.9958
67
68 docc = [ 2 0 0 1 ]
69 socc = [ 1 0 1 0 ]
70
71 Molecular formula CH2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_ch2hsoshfk6311gssc2v
76 restart_file = hsosscf_ch2hsoshfk6311gssc2v.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 Initializing ShellExtent
90 nshell = 13
91 ncell = 54760
92 ave nsh/cell = 1.85464
93 max nsh/cell = 13
94 nuclear repulsion energy = 6.0605491858
95
96 Total integration points = 4049
97 Integrated electron density error = -0.000034618336
98 iter 1 energy = -38.8382607052 delta = 7.18094e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000000937502
101 iter 2 energy = -38.9068437490 delta = 1.66394e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000000921351
104 iter 3 energy = -38.9116477440 delta = 3.60591e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000000419398
107 iter 4 energy = -38.9122675417 delta = 1.28951e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000000439572
110 iter 5 energy = -38.9124039937 delta = 7.21310e-04
111 Total integration points = 24639
112 Integrated electron density error = -0.000000443573
113 iter 6 energy = -38.9124129060 delta = 1.98223e-04
114 Total integration points = 46071
115 Integrated electron density error = -0.000000000192
116 iter 7 energy = -38.9124134472 delta = 6.08712e-05
117 Total integration points = 46071
118 Integrated electron density error = -0.000000000213
119 iter 8 energy = -38.9124134958 delta = 1.77139e-05
120 Total integration points = 46071
121 Integrated electron density error = -0.000000000179
122 iter 9 energy = -38.9124135015 delta = 5.85094e-06
123 Total integration points = 46071
124 Integrated electron density error = -0.000000000182
125 iter 10 energy = -38.9124135024 delta = 3.07326e-06
126 Total integration points = 46071
127 Integrated electron density error = -0.000000000182
128 iter 11 energy = -38.9124135024 delta = 1.08501e-06
129 Total integration points = 46071
130 Integrated electron density error = -0.000000000184
131 iter 12 energy = -38.9124135024 delta = 2.61109e-07
132 Total integration points = 46071
133 Integrated electron density error = -0.000000000184
134 iter 13 energy = -38.9124135024 delta = 9.27811e-08
135 Total integration points = 46071
136 Integrated electron density error = -0.000000000184
137 iter 14 energy = -38.9124135024 delta = 3.07395e-08
138
139 HOMO is 1 B1 = -0.107449
140 LUMO is 4 A1 = 0.174298
141
142 total scf energy = -38.9124135024
143
144 SCF::compute: gradient accuracy = 1.0000000e-06
145
146 Initializing ShellExtent
147 nshell = 13
148 ncell = 54760
149 ave nsh/cell = 1.85464
150 max nsh/cell = 13
151 Total integration points = 46071
152 Integrated electron density error = 0.000000000026
153 Total Gradient:
154 1 C 0.0000000000 -0.0000000000 -0.0695083449
155 2 H -0.0000000000 -0.0104907699 0.0347541724
156 3 H -0.0000000000 0.0104907699 0.0347541724
157
158 Value of the MolecularEnergy: -38.9124135024
159
160
161 Gradient of the MolecularEnergy:
162 1 0.0516780369
163 2 -0.0511851234
164
165 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
166 Function Parameters:
167 value_accuracy = 7.358347e-09 (1.000000e-08) (computed)
168 gradient_accuracy = 7.358347e-07 (1.000000e-06) (computed)
169 hessian_accuracy = 0.000000e+00 (1.000000e-04)
170
171 Molecular Coordinates:
172 IntMolecularCoor Parameters:
173 update_bmat = no
174 scale_bonds = 1.0000000000
175 scale_bends = 1.0000000000
176 scale_tors = 1.0000000000
177 scale_outs = 1.0000000000
178 symmetry_tolerance = 1.000000e-05
179 simple_tolerance = 1.000000e-03
180 coordinate_tolerance = 1.000000e-07
181 have_fixed_values = 0
182 max_update_steps = 100
183 max_update_disp = 0.500000
184 have_fixed_values = 0
185
186 Molecular formula: CH2
187 molecule<Molecule>: (
188 symmetry = c2v
189 unit = "angstrom"
190 { n atoms geometry }={
191 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
192 2 H [ -0.0000000000 0.8570000000 0.5960000000]
193 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
194 }
195 )
196 Atomic Masses:
197 12.00000 1.00783 1.00783
198
199 Bonds:
200 STRE s1 1.10402 1 2 C-H
201 STRE s2 1.10402 1 3 C-H
202 Bends:
203 BEND b1 101.83746 2 1 3 H-C-H
204
205 SymmMolecularCoor Parameters:
206 change_coordinates = no
207 transform_hessian = yes
208 max_kappa2 = 10.000000
209
210 GaussianBasisSet:
211 nbasis = 30
212 nshell = 13
213 nprim = 24
214 name = "6-311G**"
215 Natural Population Analysis:
216 n atom charge ne(S) ne(P) ne(D)
217 1 C -0.133356 3.276709 2.850502 0.006145
218 2 H 0.066678 0.932113 0.001209
219 3 H 0.066678 0.932113 0.001209
220
221 SCF Parameters:
222 maxiter = 100
223 density_reset_frequency = 10
224 level_shift = 0.250000
225
226 HSOSSCF Parameters:
227 charge = 0.0000000000
228 ndocc = 3
229 nsocc = 2
230 docc = [ 2 0 0 1 ]
231 socc = [ 1 0 1 0 ]
232
233 Functional:
234 Standard Density Functional: HFK
235 Sum of Functionals:
236 Integrator:
237 RadialAngularIntegrator:
238 Pruned fine grid employed
239 CPU Wall
240mpqc: 10.70 11.65
241 NAO: 0.03 0.03
242 calc: 10.39 11.35
243 compute gradient: 2.47 2.78
244 nuc rep: 0.00 0.00
245 one electron gradient: 0.03 0.03
246 overlap gradient: 0.01 0.01
247 two electron gradient: 2.43 2.74
248 grad: 2.43 2.74
249 integrate: 1.95 2.25
250 two-body: 0.20 0.21
251 vector: 7.92 8.57
252 density: 0.01 0.01
253 evals: 0.02 0.02
254 extrap: 0.06 0.04
255 fock: 7.54 8.20
256 integrate: 6.93 7.55
257 start thread: 0.15 0.15
258 stop thread: 0.00 0.02
259 input: 0.27 0.27
260 vector: 0.09 0.09
261 density: 0.00 0.00
262 evals: 0.01 0.01
263 extrap: 0.02 0.01
264 fock: 0.06 0.05
265 start thread: 0.00 0.00
266 stop thread: 0.00 0.00
267
268 End Time: Sat Apr 6 13:43:48 2002
269
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