source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsosb3pw916311gssc2v.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: 9.3 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 13:37:48 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_ch2hsosb3pw916311gssc2v
76 restart_file = hsosscf_ch2hsosb3pw916311gssc2v.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 = -39.0533823519 delta = 7.18094e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000001252078
101 iter 2 energy = -39.1270343027 delta = 1.87093e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000001157999
104 iter 3 energy = -39.1303967595 delta = 3.86303e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000000451022
107 iter 4 energy = -39.1308933223 delta = 1.36461e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000000460625
110 iter 5 energy = -39.1309388516 delta = 4.28811e-04
111 Total integration points = 46071
112 Integrated electron density error = -0.000000000084
113 iter 6 energy = -39.1309431572 delta = 1.29493e-04
114 Total integration points = 46071
115 Integrated electron density error = -0.000000000133
116 iter 7 energy = -39.1309434503 delta = 3.82354e-05
117 Total integration points = 46071
118 Integrated electron density error = -0.000000000087
119 iter 8 energy = -39.1309434767 delta = 1.27994e-05
120 Total integration points = 46071
121 Integrated electron density error = -0.000000000090
122 iter 9 energy = -39.1309434777 delta = 2.64929e-06
123 Total integration points = 46071
124 Integrated electron density error = -0.000000000087
125 iter 10 energy = -39.1309434777 delta = 6.83441e-07
126 Total integration points = 46071
127 Integrated electron density error = -0.000000000087
128 iter 11 energy = -39.1309434777 delta = 2.38650e-07
129 Total integration points = 46071
130 Integrated electron density error = -0.000000000087
131 iter 12 energy = -39.1309434777 delta = 6.67815e-08
132 Total integration points = 46071
133 Integrated electron density error = -0.000000000087
134 iter 13 energy = -39.1309434777 delta = 1.47697e-08
135
136 HOMO is 1 B1 = -0.145212
137 LUMO is 4 A1 = 0.077176
138
139 total scf energy = -39.1309434777
140
141 SCF::compute: gradient accuracy = 1.0000000e-06
142
143 Initializing ShellExtent
144 nshell = 13
145 ncell = 54760
146 ave nsh/cell = 1.85464
147 max nsh/cell = 13
148 Total integration points = 46071
149 Integrated electron density error = 0.000000000213
150 Total Gradient:
151 1 C 0.0000000002 -0.0000000004 -0.0568479481
152 2 H -0.0000000004 -0.0154439269 0.0284239737
153 3 H 0.0000000001 0.0154439273 0.0284239744
154
155 Value of the MolecularEnergy: -39.1309434777
156
157
158 Gradient of the MolecularEnergy:
159 1 0.0402029201
160 2 -0.0534391676
161
162 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
163 Function Parameters:
164 value_accuracy = 3.953614e-09 (1.000000e-08) (computed)
165 gradient_accuracy = 3.953614e-07 (1.000000e-06) (computed)
166 hessian_accuracy = 0.000000e+00 (1.000000e-04)
167
168 Molecular Coordinates:
169 IntMolecularCoor Parameters:
170 update_bmat = no
171 scale_bonds = 1.0000000000
172 scale_bends = 1.0000000000
173 scale_tors = 1.0000000000
174 scale_outs = 1.0000000000
175 symmetry_tolerance = 1.000000e-05
176 simple_tolerance = 1.000000e-03
177 coordinate_tolerance = 1.000000e-07
178 have_fixed_values = 0
179 max_update_steps = 100
180 max_update_disp = 0.500000
181 have_fixed_values = 0
182
183 Molecular formula: CH2
184 molecule<Molecule>: (
185 symmetry = c2v
186 unit = "angstrom"
187 { n atoms geometry }={
188 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
189 2 H [ -0.0000000000 0.8570000000 0.5960000000]
190 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
191 }
192 )
193 Atomic Masses:
194 12.00000 1.00783 1.00783
195
196 Bonds:
197 STRE s1 1.10402 1 2 C-H
198 STRE s2 1.10402 1 3 C-H
199 Bends:
200 BEND b1 101.83746 2 1 3 H-C-H
201
202 SymmMolecularCoor Parameters:
203 change_coordinates = no
204 transform_hessian = yes
205 max_kappa2 = 10.000000
206
207 GaussianBasisSet:
208 nbasis = 30
209 nshell = 13
210 nprim = 24
211 name = "6-311G**"
212 Natural Population Analysis:
213 n atom charge ne(S) ne(P) ne(D)
214 1 C -0.181568 3.316179 2.861247 0.004141
215 2 H 0.090784 0.908194 0.001022
216 3 H 0.090784 0.908194 0.001022
217
218 SCF Parameters:
219 maxiter = 100
220 density_reset_frequency = 10
221 level_shift = 0.250000
222
223 HSOSSCF Parameters:
224 charge = 0.0000000000
225 ndocc = 3
226 nsocc = 2
227 docc = [ 2 0 0 1 ]
228 socc = [ 1 0 1 0 ]
229
230 Functional:
231 Standard Density Functional: B3PW91
232 Sum of Functionals:
233 +0.8000000000000000
234 Object of type SlaterXFunctional
235 +0.7200000000000000
236 Object of type Becke88XFunctional
237 +0.8100000000000001
238 Object of type PW91CFunctional
239 +0.1900000000000000
240 Object of type PW92LCFunctional
241 Integrator:
242 RadialAngularIntegrator:
243 Pruned fine grid employed
244 CPU Wall
245mpqc: 40.55 54.91
246 NAO: 0.03 0.03
247 calc: 40.26 54.61
248 compute gradient: 12.50 15.34
249 nuc rep: 0.00 0.00
250 one electron gradient: 0.03 0.03
251 overlap gradient: 0.01 0.01
252 two electron gradient: 12.46 15.29
253 grad: 12.46 15.29
254 integrate: 11.99 14.80
255 two-body: 0.19 0.21
256 vector: 27.76 39.27
257 density: 0.00 0.01
258 evals: 0.01 0.02
259 extrap: 0.04 0.04
260 fock: 27.43 38.91
261 integrate: 26.81 38.30
262 start thread: 0.15 0.14
263 stop thread: 0.00 0.01
264 input: 0.26 0.26
265 vector: 0.09 0.09
266 density: 0.00 0.00
267 evals: 0.00 0.01
268 extrap: 0.03 0.01
269 fock: 0.05 0.05
270 start thread: 0.00 0.00
271 stop thread: 0.00 0.00
272
273 End Time: Sat Apr 6 13:38:43 2002
274
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