source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_sih2scf631gssc2v.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: 8.3 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@n109
7 Start Time: Sun Jan 9 18:48:24 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/6-31gSS.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 = 29
36
37 Molecular formula H2Si
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis2_sih2scf631gssc2v
42 restart_file = basis2_sih2scf631gssc2v.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 = 138826 bytes
57 integral cache = 31854214 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): 14 2 5 8
97 Maximum orthogonalization residual = 4.43583
98 Minimum orthogonalization residual = 0.0094556
99 The number of electrons in the projected density = 15.9696
100
101 nuclear repulsion energy = 10.0729498809
102
103 71552 integrals
104 iter 1 energy = -289.8365164607 delta = 2.59428e-01
105 72894 integrals
106 iter 2 energy = -289.9972573693 delta = 6.48779e-02
107 72118 integrals
108 iter 3 energy = -290.0022591368 delta = 7.98860e-03
109 73170 integrals
110 iter 4 energy = -290.0026087750 delta = 3.04742e-03
111 72131 integrals
112 iter 5 energy = -290.0026214038 delta = 6.02617e-04
113 73278 integrals
114 iter 6 energy = -290.0026218132 delta = 1.21665e-04
115 71956 integrals
116 iter 7 energy = -290.0026218276 delta = 2.39335e-05
117 73278 integrals
118 iter 8 energy = -290.0026218270 delta = 2.60257e-06
119 72121 integrals
120 iter 9 energy = -290.0026218270 delta = 6.48024e-07
121 73278 integrals
122 iter 10 energy = -290.0026218270 delta = 8.71307e-08
123
124 HOMO is 5 A1 = -0.333127
125 LUMO is 2 B1 = 0.008899
126
127 total scf energy = -290.0026218270
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Si -0.0000000000 0.0000000000 -0.0019269179
133 2 H 0.0000000000 0.0005106910 0.0009634589
134 3 H 0.0000000000 -0.0005106910 0.0009634589
135Value of the MolecularEnergy: -290.0026218270
136
137
138 Gradient of the MolecularEnergy:
139 1 -0.0016934854
140 2 0.0005261188
141
142 Function Parameters:
143 value_accuracy = 7.189763e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 7.189763e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: H2Si
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 Si [ 0.0000000000 0.0000000000 0.0200000000]
168 2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
169 3 H [ 0.0000000000 1.1000000000 -1.0100000000]
170 }
171 )
172 Atomic Masses:
173 27.97693 1.00783 1.00783
174
175 Bonds:
176 STRE s1 1.50695 1 2 Si-H
177 STRE s2 1.50695 1 3 Si-H
178 Bends:
179 BEND b1 93.76456 2 1 3 H-Si-H
180
181 SymmMolecularCoor Parameters:
182 change_coordinates = no
183 transform_hessian = yes
184 max_kappa2 = 10.000000
185
186 GaussianBasisSet:
187 nbasis = 29
188 nshell = 11
189 nprim = 27
190 name = "6-31G**"
191 Natural Population Analysis:
192 n atom charge ne(S) ne(P) ne(D)
193 1 Si 0.656245 5.663090 7.655110 0.025554
194 2 H -0.328123 1.326124 0.001999
195 3 H -0.328123 1.326124 0.001999
196
197 SCF Parameters:
198 maxiter = 40
199 density_reset_frequency = 10
200 level_shift = 0.000000
201
202 CLSCF Parameters:
203 charge = 0.0000000000
204 ndocc = 8
205 docc = [ 5 0 1 2 ]
206
207 The following keywords in "basis2_sih2scf631gssc2v.in" were ignored:
208 mpqc:mole:guess_wavefunction:multiplicity
209 mpqc:mole:multiplicity
210
211 CPU Wall
212mpqc: 0.48 0.48
213 NAO: 0.02 0.02
214 calc: 0.41 0.41
215 compute gradient: 0.15 0.15
216 nuc rep: 0.00 0.00
217 one electron gradient: 0.01 0.01
218 overlap gradient: 0.01 0.01
219 two electron gradient: 0.13 0.13
220 contribution: 0.07 0.07
221 start thread: 0.07 0.07
222 stop thread: 0.00 0.00
223 setup: 0.06 0.06
224 vector: 0.26 0.26
225 density: 0.00 0.00
226 evals: 0.00 0.01
227 extrap: 0.01 0.01
228 fock: 0.17 0.18
229 accum: 0.00 0.00
230 ao_gmat: 0.14 0.14
231 start thread: 0.14 0.14
232 stop thread: 0.00 0.00
233 init pmax: 0.00 0.00
234 local data: 0.01 0.00
235 setup: 0.01 0.01
236 sum: 0.00 0.00
237 symm: 0.01 0.02
238 vector: 0.03 0.03
239 density: 0.00 0.00
240 evals: 0.00 0.00
241 extrap: 0.01 0.00
242 fock: 0.00 0.02
243 accum: 0.00 0.00
244 ao_gmat: 0.00 0.01
245 start thread: 0.00 0.01
246 stop thread: 0.00 0.00
247 init pmax: 0.00 0.00
248 local data: 0.00 0.00
249 setup: 0.00 0.00
250 sum: 0.00 0.00
251 symm: 0.00 0.01
252 input: 0.05 0.06
253
254 End Time: Sun Jan 9 18:48:24 2005
255
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