source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_sih2scfsto6gc2v.out

Candidate_v1.6.1
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: 7.9 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n68
7 Start Time: Sun Jan 9 18:49:42 2005
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/cljanss/src/SC/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/cljanss/src/SC/lib/basis/sto-6g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 5 0 1 2 ]
30 nbasis = 11
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 5 0 1 2 ]
35 nbasis = 11
36
37 Molecular formula H2Si
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis2_sih2scfsto6gc2v
42 restart_file = basis2_sih2scfsto6gc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 58287 bytes
57 integral cache = 31940657 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 20487 bytes
63 integral cache = 31978457 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 6 0 2 3
68 Maximum orthogonalization residual = 1.80389
69 Minimum orthogonalization residual = 0.330238
70 nuclear repulsion energy = 10.0729498809
71
72 2796 integrals
73 iter 1 energy = -286.3674397399 delta = 6.84097e-01
74 2787 integrals
75 iter 2 energy = -286.6597972932 delta = 1.78080e-01
76 2797 integrals
77 iter 3 energy = -286.6643664327 delta = 2.27757e-02
78 2795 integrals
79 iter 4 energy = -286.6644994187 delta = 4.95268e-03
80 2797 integrals
81 iter 5 energy = -286.6645049747 delta = 9.45339e-04
82 2771 integrals
83 iter 6 energy = -286.6645050715 delta = 1.07830e-04
84 2797 integrals
85 iter 7 energy = -286.6645050354 delta = 6.79645e-06
86
87 HOMO is 5 A1 = -0.228843
88 LUMO is 2 B1 = 0.220710
89
90 total scf energy = -286.6645050354
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 16
95 Using symmetric orthogonalization.
96 n(basis): 6 0 2 3
97 Maximum orthogonalization residual = 1.80674
98 Minimum orthogonalization residual = 0.330646
99 The number of electrons in the projected density = 15.9944
100
101 nuclear repulsion energy = 10.0729498809
102
103 2797 integrals
104 iter 1 energy = -288.9525485140 delta = 6.90284e-01
105 2797 integrals
106 iter 2 energy = -288.9527597384 delta = 2.41171e-03
107 2775 integrals
108 iter 3 energy = -288.9527624536 delta = 5.13340e-04
109 2797 integrals
110 iter 4 energy = -288.9527628964 delta = 1.88205e-04
111 2771 integrals
112 iter 5 energy = -288.9527628857 delta = 3.30965e-05
113 2797 integrals
114 iter 6 energy = -288.9527629008 delta = 2.83100e-06
115 2797 integrals
116 iter 7 energy = -288.9527629008 delta = 4.23254e-08
117
118 HOMO is 5 A1 = -0.228964
119 LUMO is 2 B1 = 0.221071
120
121 total scf energy = -288.9527629008
122
123 SCF::compute: gradient accuracy = 1.0000000e-06
124
125 Total Gradient:
126 1 Si -0.0000000000 0.0000000000 0.0288926404
127 2 H 0.0000000000 -0.0214213080 -0.0144463202
128 3 H 0.0000000000 0.0214213080 -0.0144463202
129Value of the MolecularEnergy: -288.9527629008
130
131
132 Gradient of the MolecularEnergy:
133 1 0.0309342232
134 2 0.0219255423
135
136 Function Parameters:
137 value_accuracy = 4.539184e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 4.539184e-07 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1.0000000000
145 scale_bends = 1.0000000000
146 scale_tors = 1.0000000000
147 scale_outs = 1.0000000000
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: H2Si
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 Si [ 0.0000000000 0.0000000000 0.0200000000]
162 2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
163 3 H [ 0.0000000000 1.1000000000 -1.0100000000]
164 }
165 )
166 Atomic Masses:
167 27.97693 1.00783 1.00783
168
169 Bonds:
170 STRE s1 1.50695 1 2 Si-H
171 STRE s2 1.50695 1 3 Si-H
172 Bends:
173 BEND b1 93.76456 2 1 3 H-Si-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 11
182 nshell = 5
183 nprim = 30
184 name = "STO-6G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 Si 0.664238 5.743350 7.592412
188 2 H -0.332119 1.332119
189 3 H -0.332119 1.332119
190
191 SCF Parameters:
192 maxiter = 40
193 density_reset_frequency = 10
194 level_shift = 0.000000
195
196 CLSCF Parameters:
197 charge = 0.0000000000
198 ndocc = 8
199 docc = [ 5 0 1 2 ]
200
201 The following keywords in "basis2_sih2scfsto6gc2v.in" were ignored:
202 mpqc:mole:guess_wavefunction:multiplicity
203 mpqc:mole:multiplicity
204
205 CPU Wall
206mpqc: 0.49 0.50
207 NAO: 0.00 0.01
208 calc: 0.44 0.43
209 compute gradient: 0.21 0.20
210 nuc rep: 0.00 0.00
211 one electron gradient: 0.01 0.01
212 overlap gradient: 0.01 0.00
213 two electron gradient: 0.19 0.19
214 contribution: 0.08 0.07
215 start thread: 0.08 0.07
216 stop thread: 0.00 0.00
217 setup: 0.11 0.12
218 vector: 0.23 0.23
219 density: 0.00 0.00
220 evals: 0.00 0.00
221 extrap: 0.00 0.00
222 fock: 0.16 0.16
223 accum: 0.00 0.00
224 ao_gmat: 0.14 0.14
225 start thread: 0.14 0.14
226 stop thread: 0.00 0.00
227 init pmax: 0.00 0.00
228 local data: 0.00 0.00
229 setup: 0.01 0.00
230 sum: 0.00 0.00
231 symm: 0.01 0.01
232 vector: 0.03 0.03
233 density: 0.01 0.00
234 evals: 0.00 0.00
235 extrap: 0.01 0.00
236 fock: 0.01 0.02
237 accum: 0.00 0.00
238 ao_gmat: 0.00 0.01
239 start thread: 0.00 0.01
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.00 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.01
246 input: 0.05 0.06
247
248 End Time: Sun Jan 9 18:49:43 2005
249
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