source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_sih2scfpc4c2v.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: 8.7 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@n119
7 Start Time: Sun Jan 9 18:49:40 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/pc-4.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 = 231
36
37 Molecular formula H2Si
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis2_sih2scfpc4c2v
42 restart_file = basis2_sih2scfpc4c2v.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 = 13124488 bytes
57 integral cache = 18446776 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): 81 37 47 66
97 Maximum orthogonalization residual = 8.10017
98 Minimum orthogonalization residual = 6.87265e-05
99 The number of electrons in the projected density = 15.9772
100
101 nuclear repulsion energy = 10.0729498809
102
103 167323835 integrals
104 iter 1 energy = -289.7871387845 delta = 3.75966e-02
105 172436089 integrals
106 iter 2 energy = -290.0215449472 delta = 1.02293e-02
107 170428435 integrals
108 iter 3 energy = -290.0289980298 delta = 1.43439e-03
109 179443684 integrals
110 iter 4 energy = -290.0295441070 delta = 4.03543e-04
111 172343816 integrals
112 iter 5 energy = -290.0296686844 delta = 2.71551e-04
113 182953576 integrals
114 iter 6 energy = -290.0296726907 delta = 3.90311e-05
115 168600834 integrals
116 iter 7 energy = -290.0296729709 delta = 8.77499e-06
117 186338361 integrals
118 iter 8 energy = -290.0296729925 delta = 3.08289e-06
119 166057901 integrals
120 iter 9 energy = -290.0296729929 delta = 3.89150e-07
121 188692889 integrals
122 iter 10 energy = -290.0296729929 delta = 9.87357e-08
123 170050352 integrals
124 iter 11 energy = -290.0296729929 delta = 1.79395e-08
125
126 HOMO is 5 A1 = -0.336111
127 LUMO is 2 B1 = -0.001879
128
129 total scf energy = -290.0296729929
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 Si -0.0000000000 -0.0000000000 -0.0005084264
135 2 H 0.0000000000 0.0001848005 0.0002542132
136 3 H 0.0000000000 -0.0001848005 0.0002542132
137Value of the MolecularEnergy: -290.0296729929
138
139
140 Gradient of the MolecularEnergy:
141 1 -0.0004669866
142 2 0.0000303996
143
144 Function Parameters:
145 value_accuracy = 7.603626e-09 (1.000000e-08) (computed)
146 gradient_accuracy = 7.603626e-07 (1.000000e-06) (computed)
147 hessian_accuracy = 0.000000e+00 (1.000000e-04)
148
149 Molecular Coordinates:
150 IntMolecularCoor Parameters:
151 update_bmat = no
152 scale_bonds = 1.0000000000
153 scale_bends = 1.0000000000
154 scale_tors = 1.0000000000
155 scale_outs = 1.0000000000
156 symmetry_tolerance = 1.000000e-05
157 simple_tolerance = 1.000000e-03
158 coordinate_tolerance = 1.000000e-07
159 have_fixed_values = 0
160 max_update_steps = 100
161 max_update_disp = 0.500000
162 have_fixed_values = 0
163
164 Molecular formula: H2Si
165 molecule<Molecule>: (
166 symmetry = c2v
167 unit = "angstrom"
168 { n atoms geometry }={
169 1 Si [ 0.0000000000 0.0000000000 0.0200000000]
170 2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
171 3 H [ 0.0000000000 1.1000000000 -1.0100000000]
172 }
173 )
174 Atomic Masses:
175 27.97693 1.00783 1.00783
176
177 Bonds:
178 STRE s1 1.50695 1 2 Si-H
179 STRE s2 1.50695 1 3 Si-H
180 Bends:
181 BEND b1 93.76456 2 1 3 H-Si-H
182
183 SymmMolecularCoor Parameters:
184 change_coordinates = no
185 transform_hessian = yes
186 max_kappa2 = 10.000000
187
188 GaussianBasisSet:
189 nbasis = 231
190 nshell = 63
191 nprim = 121
192 name = "pc-4"
193 Natural Population Analysis:
194 n atom charge ne(S) ne(P) ne(D) ne(F) ne(G) ne(H)
195 1 Si 0.696593 5.670879 7.613926 0.017708 0.000271 0.000359 0.000266
196 2 H -0.348297 1.334558 0.011768 0.001534 0.000436 0.000001
197 3 H -0.348297 1.334558 0.011768 0.001534 0.000436 0.000001
198
199 SCF Parameters:
200 maxiter = 40
201 density_reset_frequency = 10
202 level_shift = 0.000000
203
204 CLSCF Parameters:
205 charge = 0.0000000000
206 ndocc = 8
207 docc = [ 5 0 1 2 ]
208
209 The following keywords in "basis2_sih2scfpc4c2v.in" were ignored:
210 mpqc:mole:guess_wavefunction:multiplicity
211 mpqc:mole:multiplicity
212
213 CPU Wall
214mpqc: 1133.32 1133.29
215 NAO: 0.97 0.97
216 calc: 1132.26 1132.23
217 compute gradient: 295.05 295.04
218 nuc rep: 0.00 0.00
219 one electron gradient: 1.86 1.86
220 overlap gradient: 0.50 0.50
221 two electron gradient: 292.69 292.67
222 contribution: 285.41 285.39
223 start thread: 285.38 285.37
224 stop thread: 0.00 0.00
225 setup: 7.28 7.28
226 vector: 837.21 837.19
227 density: 0.04 0.04
228 evals: 0.19 0.18
229 extrap: 0.12 0.14
230 fock: 835.28 835.27
231 accum: 0.00 0.00
232 ao_gmat: 832.53 832.50
233 start thread: 832.53 832.49
234 stop thread: 0.00 0.00
235 init pmax: 0.00 0.01
236 local data: 0.17 0.17
237 setup: 1.06 1.07
238 sum: 0.00 0.00
239 symm: 1.29 1.30
240 vector: 0.04 0.03
241 density: 0.00 0.00
242 evals: 0.00 0.00
243 extrap: 0.00 0.00
244 fock: 0.03 0.02
245 accum: 0.00 0.00
246 ao_gmat: 0.01 0.01
247 start thread: 0.01 0.01
248 stop thread: 0.00 0.00
249 init pmax: 0.00 0.00
250 local data: 0.00 0.00
251 setup: 0.01 0.00
252 sum: 0.00 0.00
253 symm: 0.01 0.01
254 input: 0.09 0.08
255
256 End Time: Sun Jan 9 19:08:34 2005
257
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