source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_ch2hsoskmlypsto3gc2v.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
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:12:47 2006
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/atominfo.kv.
17
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 HSOSSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 1 2
33 Maximum orthogonalization residual = 1.94235
34 Minimum orthogonalization residual = 0.275215
35 docc = [ 2 0 0 1 ]
36 socc = [ 1 0 1 0 ]
37
38 HSOSSCF::init: total charge = 0
39
40 Using symmetric orthogonalization.
41 n(basis): 4 0 1 2
42 Maximum orthogonalization residual = 1.94235
43 Minimum orthogonalization residual = 0.275215
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 nuclear repulsion energy = 6.0605491858
49
50 Beginning iterations. Basis is STO-3G.
51 565 integrals
52 iter 1 energy = -38.1820699187 delta = 5.64824e-01
53 565 integrals
54 iter 2 energy = -38.4083575544 delta = 1.45984e-01
55 565 integrals
56 iter 3 energy = -38.4168336215 delta = 3.56591e-02
57 565 integrals
58 iter 4 energy = -38.4175716540 delta = 1.01929e-02
59 565 integrals
60 iter 5 energy = -38.4176486511 delta = 4.37691e-03
61 565 integrals
62 iter 6 energy = -38.4176552372 delta = 6.66000e-04
63 565 integrals
64 iter 7 energy = -38.4176560606 delta = 2.30956e-04
65 565 integrals
66 iter 8 energy = -38.4176560751 delta = 4.38489e-05
67 565 integrals
68 iter 9 energy = -38.4176560764 delta = 1.13693e-05
69 565 integrals
70 iter 10 energy = -38.4176560765 delta = 3.21030e-06
71
72 HOMO is 1 B1 = 0.003112
73 LUMO is 2 B2 = 0.704260
74
75 total scf energy = -38.4176560765
76
77 docc = [ 2 0 0 1 ]
78 socc = [ 1 0 1 0 ]
79
80 Molecular formula CH2
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = ./hsosscf_ch2hsoskmlypsto3gc2v
85 restart_file = ./hsosscf_ch2hsoskmlypsto3gc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96 SCF::compute: energy accuracy = 1.0000000e-08
97
98 nuclear repulsion energy = 6.0605491858
99
100 Beginning iterations. Basis is STO-3G.
101 565 integrals
102 Total integration points = 4009
103 Integrated electron density error = -0.000114411134
104 iter 1 energy = -38.5590177676 delta = 5.75406e-01
105 565 integrals
106 Total integration points = 11317
107 Integrated electron density error = -0.000001652312
108 iter 2 energy = -38.5599850945 delta = 1.02623e-02
109 565 integrals
110 Total integration points = 11317
111 Integrated electron density error = -0.000001652826
112 iter 3 energy = -38.5599967744 delta = 1.15588e-03
113 565 integrals
114 Total integration points = 46071
115 Integrated electron density error = -0.000000056507
116 iter 4 energy = -38.5599989848 delta = 2.81972e-04
117 565 integrals
118 Total integration points = 46071
119 Integrated electron density error = -0.000000056510
120 iter 5 energy = -38.5599990521 delta = 1.13018e-04
121 565 integrals
122 Total integration points = 46071
123 Integrated electron density error = -0.000000056453
124 iter 6 energy = -38.5599990557 delta = 2.61100e-05
125 565 integrals
126 Total integration points = 46071
127 Integrated electron density error = -0.000000056453
128 iter 7 energy = -38.5599990558 delta = 4.39707e-06
129 565 integrals
130 Total integration points = 46071
131 Integrated electron density error = -0.000000056451
132 iter 8 energy = -38.5599990558 delta = 7.02812e-07
133 565 integrals
134 Total integration points = 46071
135 Integrated electron density error = -0.000000056451
136 iter 9 energy = -38.5599990558 delta = 1.26729e-07
137 565 integrals
138 Total integration points = 46071
139 Integrated electron density error = -0.000000056451
140 iter 10 energy = -38.5599990558 delta = 1.99171e-08
141
142 HOMO is 1 B1 = -0.047396
143 LUMO is 2 B2 = 0.539902
144
145 total scf energy = -38.5599990558
146
147 SCF::compute: gradient accuracy = 1.0000000e-06
148
149 Total integration points = 46071
150 Integrated electron density error = -0.000000056518
151 Total Gradient:
152 1 C -0.0000000000 -0.0000000000 -0.0653849184
153 2 H 0.0000000000 -0.0162505815 0.0326924592
154 3 H 0.0000000000 0.0162505815 0.0326924592
155
156 Value of the MolecularEnergy: -38.5599990558
157
158
159 Gradient of the MolecularEnergy:
160 1 0.0466947511
161 2 -0.0589130452
162
163 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
164 Function Parameters:
165 value_accuracy = 3.986579e-09 (1.000000e-08) (computed)
166 gradient_accuracy = 3.986579e-07 (1.000000e-06) (computed)
167 hessian_accuracy = 0.000000e+00 (1.000000e-04)
168
169 Molecular Coordinates:
170 IntMolecularCoor Parameters:
171 update_bmat = no
172 scale_bonds = 1.0000000000
173 scale_bends = 1.0000000000
174 scale_tors = 1.0000000000
175 scale_outs = 1.0000000000
176 symmetry_tolerance = 1.000000e-05
177 simple_tolerance = 1.000000e-03
178 coordinate_tolerance = 1.000000e-07
179 have_fixed_values = 0
180 max_update_steps = 100
181 max_update_disp = 0.500000
182 have_fixed_values = 0
183
184 Molecular formula: CH2
185 molecule<Molecule>: (
186 symmetry = c2v
187 unit = "angstrom"
188 { n atoms geometry }={
189 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
190 2 H [ -0.0000000000 0.8570000000 0.5960000000]
191 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
192 }
193 )
194 Atomic Masses:
195 12.00000 1.00783 1.00783
196
197 Bonds:
198 STRE s1 1.10402 1 2 C-H
199 STRE s2 1.10402 1 3 C-H
200 Bends:
201 BEND b1 101.83746 2 1 3 H-C-H
202
203 SymmMolecularCoor Parameters:
204 change_coordinates = no
205 transform_hessian = yes
206 max_kappa2 = 10.000000
207
208 Electronic basis:
209 GaussianBasisSet:
210 nbasis = 7
211 nshell = 4
212 nprim = 12
213 name = "STO-3G"
214 Natural Population Analysis:
215 n atom charge ne(S) ne(P)
216 1 C 0.035555 3.266119 2.698327
217 2 H -0.017777 1.017777
218 3 H -0.017777 1.017777
219
220 SCF Parameters:
221 maxiter = 100
222 density_reset_frequency = 10
223 level_shift = 0.250000
224
225 HSOSSCF Parameters:
226 charge = 0.0000000000
227 ndocc = 3
228 nsocc = 2
229 docc = [ 2 0 0 1 ]
230 socc = [ 1 0 1 0 ]
231
232 Functional:
233 Standard Density Functional: KMLYP
234 Sum of Functionals:
235 +0.5570000000000001 Hartree-Fock Exchange
236 +0.4430000000000000
237 Object of type SlaterXFunctional
238 +0.5520000000000000
239 Object of type VWN1LCFunctional
240 +0.4480000000000000
241 Object of type LYPCFunctional
242 Integrator:
243 RadialAngularIntegrator:
244 Pruned fine grid employed
245 CPU Wall
246mpqc: 3.01 3.18
247 NAO: 0.00 0.00
248 calc: 2.94 3.11
249 compute gradient: 0.77 0.82
250 nuc rep: 0.00 0.00
251 one electron gradient: 0.00 0.00
252 overlap gradient: 0.00 0.00
253 two electron gradient: 0.77 0.82
254 grad: 0.77 0.82
255 integrate: 0.73 0.78
256 two-body: 0.01 0.01
257 vector: 2.17 2.29
258 density: 0.00 0.00
259 evals: 0.01 0.00
260 extrap: 0.00 0.01
261 fock: 2.12 2.24
262 integrate: 2.10 2.21
263 start thread: 0.00 0.00
264 stop thread: 0.00 0.00
265 input: 0.06 0.07
266 vector: 0.02 0.02
267 density: 0.00 0.00
268 evals: 0.00 0.00
269 extrap: 0.00 0.00
270 fock: 0.02 0.01
271 start thread: 0.00 0.00
272 stop thread: 0.00 0.00
273
274 End Time: Tue Feb 21 01:12:51 2006
275
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