source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_sih2scfsto3gsc2v.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: 8.1 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-3gS.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 = 16
36
37 Molecular formula H2Si
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis2_sih2scfsto3gsc2v
42 restart_file = basis2_sih2scfsto3gsc2v.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 = 112253 bytes
57 integral cache = 31885571 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): 8 1 3 4
97 Maximum orthogonalization residual = 1.83366
98 Minimum orthogonalization residual = 0.297673
99 The number of electrons in the projected density = 16
100
101 nuclear repulsion energy = 10.0729498809
102
103 9347 integrals
104 iter 1 energy = -286.6645050354 delta = 4.80166e-01
105 11522 integrals
106 iter 2 energy = -286.6973537489 delta = 2.00698e-02
107 11345 integrals
108 iter 3 energy = -286.6988017260 delta = 5.01182e-03
109 11522 integrals
110 iter 4 energy = -286.6988558668 delta = 1.03760e-03
111 11333 integrals
112 iter 5 energy = -286.6988570338 delta = 1.60715e-04
113 11522 integrals
114 iter 6 energy = -286.6988571401 delta = 2.76500e-05
115 11215 integrals
116 iter 7 energy = -286.6988571491 delta = 4.19972e-06
117 11522 integrals
118 iter 8 energy = -286.6988571405 delta = 4.88446e-07
119 11187 integrals
120 iter 9 energy = -286.6988571406 delta = 8.34177e-08
121
122 HOMO is 5 A1 = -0.234685
123 LUMO is 2 B1 = 0.230764
124
125 total scf energy = -286.6988571406
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 Si -0.0000000000 -0.0000000000 0.0267124209
131 2 H 0.0000000000 -0.0210469530 -0.0133562105
132 3 H 0.0000000000 0.0210469530 -0.0133562105
133Value of the MolecularEnergy: -286.6988571406
134
135
136 Gradient of the MolecularEnergy:
137 1 0.0291000440
138 2 0.0229615596
139
140 Function Parameters:
141 value_accuracy = 9.189877e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 9.189877e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: H2Si
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 Si [ 0.0000000000 0.0000000000 0.0200000000]
166 2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
167 3 H [ 0.0000000000 1.1000000000 -1.0100000000]
168 }
169 )
170 Atomic Masses:
171 27.97693 1.00783 1.00783
172
173 Bonds:
174 STRE s1 1.50695 1 2 Si-H
175 STRE s2 1.50695 1 3 Si-H
176 Bends:
177 BEND b1 93.76456 2 1 3 H-Si-H
178
179 SymmMolecularCoor Parameters:
180 change_coordinates = no
181 transform_hessian = yes
182 max_kappa2 = 10.000000
183
184 GaussianBasisSet:
185 nbasis = 16
186 nshell = 6
187 nprim = 16
188 name = "STO-3G*"
189 Natural Population Analysis:
190 n atom charge ne(S) ne(P) ne(D)
191 1 Si 0.720110 5.740450 7.508623 0.030818
192 2 H -0.360055 1.360055
193 3 H -0.360055 1.360055
194
195 SCF Parameters:
196 maxiter = 40
197 density_reset_frequency = 10
198 level_shift = 0.000000
199
200 CLSCF Parameters:
201 charge = 0.0000000000
202 ndocc = 8
203 docc = [ 5 0 1 2 ]
204
205 The following keywords in "basis2_sih2scfsto3gsc2v.in" were ignored:
206 mpqc:mole:guess_wavefunction:multiplicity
207 mpqc:mole:multiplicity
208
209 CPU Wall
210mpqc: 0.19 0.18
211 NAO: 0.00 0.01
212 calc: 0.13 0.13
213 compute gradient: 0.03 0.03
214 nuc rep: 0.00 0.00
215 one electron gradient: 0.00 0.01
216 overlap gradient: 0.00 0.00
217 two electron gradient: 0.03 0.02
218 contribution: 0.01 0.01
219 start thread: 0.01 0.01
220 stop thread: 0.00 0.00
221 setup: 0.02 0.01
222 vector: 0.10 0.10
223 density: 0.01 0.00
224 evals: 0.00 0.00
225 extrap: 0.03 0.01
226 fock: 0.02 0.04
227 accum: 0.00 0.00
228 ao_gmat: 0.00 0.01
229 start thread: 0.00 0.01
230 stop thread: 0.00 0.00
231 init pmax: 0.00 0.00
232 local data: 0.00 0.00
233 setup: 0.00 0.01
234 sum: 0.00 0.00
235 symm: 0.02 0.01
236 vector: 0.04 0.03
237 density: 0.00 0.00
238 evals: 0.00 0.00
239 extrap: 0.00 0.00
240 fock: 0.03 0.02
241 accum: 0.00 0.00
242 ao_gmat: 0.01 0.01
243 start thread: 0.01 0.01
244 stop thread: 0.00 0.00
245 init pmax: 0.00 0.00
246 local data: 0.00 0.00
247 setup: 0.01 0.00
248 sum: 0.00 0.00
249 symm: 0.01 0.01
250 input: 0.05 0.04
251
252 End Time: Sun Jan 9 18:49:42 2005
253
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