source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_sih2scfsto2gc2v.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: 8.0 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 18:49:41 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-2g.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_sih2scfsto2gc2v
42 restart_file = basis2_sih2scfsto2gc2v.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 = 13487 bytes
57 integral cache = 31985457 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 = 1.84429
98 Minimum orthogonalization residual = 0.27567
99 The number of electrons in the projected density = 15.8683
100
101 nuclear repulsion energy = 10.0729498809
102
103 2797 integrals
104 iter 1 energy = -278.6271420890 delta = 6.86206e-01
105 2797 integrals
106 iter 2 energy = -278.6357686673 delta = 3.25030e-02
107 2787 integrals
108 iter 3 energy = -278.6359016783 delta = 5.01537e-03
109 2797 integrals
110 iter 4 energy = -278.6359109856 delta = 1.14480e-03
111 2791 integrals
112 iter 5 energy = -278.6359111289 delta = 1.32483e-04
113 2797 integrals
114 iter 6 energy = -278.6359110581 delta = 9.26579e-06
115 2797 integrals
116 iter 7 energy = -278.6359110581 delta = 3.23372e-07
117 2797 integrals
118 iter 8 energy = -278.6359110581 delta = 2.93065e-08
119
120 HOMO is 5 A1 = -0.271761
121 LUMO is 2 B1 = 0.113368
122
123 total scf energy = -278.6359110581
124
125 SCF::compute: gradient accuracy = 1.0000000e-06
126
127 Total Gradient:
128 1 Si -0.0000000000 -0.0000000000 -0.0011761603
129 2 H 0.0000000000 -0.0011077595 0.0005880802
130 3 H 0.0000000000 0.0011077595 0.0005880802
131Value of the MolecularEnergy: -278.6359110581
132
133
134 Gradient of the MolecularEnergy:
135 1 -0.0004621561
136 2 0.0033958974
137
138 Function Parameters:
139 value_accuracy = 1.581936e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 1.581936e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: H2Si
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 Si [ 0.0000000000 0.0000000000 0.0200000000]
164 2 H [ 0.0000000000 -1.1000000000 -1.0100000000]
165 3 H [ 0.0000000000 1.1000000000 -1.0100000000]
166 }
167 )
168 Atomic Masses:
169 27.97693 1.00783 1.00783
170
171 Bonds:
172 STRE s1 1.50695 1 2 Si-H
173 STRE s2 1.50695 1 3 Si-H
174 Bends:
175 BEND b1 93.76456 2 1 3 H-Si-H
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 11
184 nshell = 5
185 nprim = 10
186 name = "STO-2G"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P)
189 1 Si 0.368124 5.738376 7.893500
190 2 H -0.184062 1.184062
191 3 H -0.184062 1.184062
192
193 SCF Parameters:
194 maxiter = 40
195 density_reset_frequency = 10
196 level_shift = 0.000000
197
198 CLSCF Parameters:
199 charge = 0.0000000000
200 ndocc = 8
201 docc = [ 5 0 1 2 ]
202
203 The following keywords in "basis2_sih2scfsto2gc2v.in" were ignored:
204 mpqc:mole:guess_wavefunction:multiplicity
205 mpqc:mole:multiplicity
206
207 CPU Wall
208mpqc: 0.13 0.13
209 NAO: 0.01 0.01
210 calc: 0.08 0.08
211 compute gradient: 0.01 0.01
212 nuc rep: 0.00 0.00
213 one electron gradient: 0.01 0.00
214 overlap gradient: 0.00 0.00
215 two electron gradient: 0.00 0.00
216 contribution: 0.00 0.00
217 start thread: 0.00 0.00
218 stop thread: 0.00 0.00
219 setup: 0.00 0.00
220 vector: 0.07 0.07
221 density: 0.00 0.00
222 evals: 0.01 0.00
223 extrap: 0.01 0.01
224 fock: 0.00 0.02
225 accum: 0.00 0.00
226 ao_gmat: 0.00 0.00
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.00 0.01
232 sum: 0.00 0.00
233 symm: 0.00 0.01
234 vector: 0.03 0.03
235 density: 0.00 0.00
236 evals: 0.00 0.00
237 extrap: 0.00 0.00
238 fock: 0.03 0.02
239 accum: 0.00 0.00
240 ao_gmat: 0.02 0.01
241 start thread: 0.02 0.01
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.01 0.01
248 input: 0.04 0.04
249
250 End Time: Sun Jan 9 18:49:41 2005
251
Note: See TracBrowser for help on using the repository browser.