source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_beh2scfsto6gd2h.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: 7.7 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n66
7 Start Time: Sun Jan 9 18:47:21 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 4 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 1 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 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 3 0 0 0 0 2 1 1
33 Maximum orthogonalization residual = 1.78036
34 Minimum orthogonalization residual = 0.220063
35 docc = [ 2 0 0 0 0 1 0 0 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 15938 bytes
45 integral cache = 31983614 bytes
46 nuclear repulsion energy = 3.4600050896
47
48 565 integrals
49 iter 1 energy = -15.5444771441 delta = 4.81608e-01
50 565 integrals
51 iter 2 energy = -15.5609921596 delta = 5.17665e-02
52 565 integrals
53 iter 3 energy = -15.5612747550 delta = 8.23412e-03
54 565 integrals
55 iter 4 energy = -15.5612780248 delta = 1.04461e-03
56 565 integrals
57 iter 5 energy = -15.5612780338 delta = 5.77150e-05
58
59 HOMO is 1 B1u = -0.427823
60 LUMO is 1 B2u = 0.211050
61
62 total scf energy = -15.5612780338
63
64 Projecting the guess density.
65
66 The number of electrons in the guess density = 6
67 Using symmetric orthogonalization.
68 n(basis): 3 0 0 0 0 2 1 1
69 Maximum orthogonalization residual = 1.78217
70 Minimum orthogonalization residual = 0.219664
71 The number of electrons in the projected density = 5.9983
72
73 docc = [ 2 0 0 0 0 1 0 0 ]
74 nbasis = 7
75
76 Molecular formula H2Be
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = basis1_beh2scfsto6gd2h
81 restart_file = basis1_beh2scfsto6gd2h.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = yes
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 integral intermediate storage = 40130 bytes
96 integral cache = 31959422 bytes
97 nuclear repulsion energy = 3.4600050896
98
99 565 integrals
100 iter 1 energy = -15.7256942138 delta = 4.83052e-01
101 565 integrals
102 iter 2 energy = -15.7258062865 delta = 3.43107e-03
103 565 integrals
104 iter 3 energy = -15.7258077809 delta = 5.25281e-04
105 565 integrals
106 iter 4 energy = -15.7258078006 delta = 8.56688e-05
107 565 integrals
108 iter 5 energy = -15.7258078006 delta = 7.14881e-07
109
110 HOMO is 1 B1u = -0.430886
111 LUMO is 1 B2u = 0.207634
112
113 total scf energy = -15.7258078006
114
115 SCF::compute: gradient accuracy = 1.0000000e-06
116
117 Total Gradient:
118 1 Be 0.0000000000 0.0000000000 -0.0000000000
119 2 H 0.0000000000 0.0000000000 0.0069275093
120 3 H 0.0000000000 0.0000000000 -0.0069275093
121Value of the MolecularEnergy: -15.7258078006
122
123
124 Gradient of the MolecularEnergy:
125 1 0.0097969776
126
127 Function Parameters:
128 value_accuracy = 7.568115e-09 (1.000000e-08) (computed)
129 gradient_accuracy = 7.568115e-07 (1.000000e-06) (computed)
130 hessian_accuracy = 0.000000e+00 (1.000000e-04)
131
132 Molecular Coordinates:
133 IntMolecularCoor Parameters:
134 update_bmat = no
135 scale_bonds = 1.0000000000
136 scale_bends = 1.0000000000
137 scale_tors = 1.0000000000
138 scale_outs = 1.0000000000
139 symmetry_tolerance = 1.000000e-05
140 simple_tolerance = 1.000000e-03
141 coordinate_tolerance = 1.000000e-07
142 have_fixed_values = 0
143 max_update_steps = 100
144 max_update_disp = 0.500000
145 have_fixed_values = 0
146
147 Molecular formula: H2Be
148 molecule<Molecule>: (
149 symmetry = d2h
150 unit = "angstrom"
151 { n atoms geometry }={
152 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
153 2 H [ 0.0000000000 0.0000000000 1.3000000000]
154 3 H [ 0.0000000000 0.0000000000 -1.3000000000]
155 }
156 )
157 Atomic Masses:
158 9.01218 1.00783 1.00783
159
160 Bonds:
161 STRE s1 1.30000 1 2 Be-H
162 STRE s2 1.30000 1 3 Be-H
163 Bends:
164 LINIP b1 0.00000 2 1 3 H-Be-H
165 LINOP b2 0.00000 2 1 3 H-Be-H
166
167 SymmMolecularCoor Parameters:
168 change_coordinates = no
169 transform_hessian = yes
170 max_kappa2 = 10.000000
171
172 GaussianBasisSet:
173 nbasis = 7
174 nshell = 4
175 nprim = 24
176 name = "STO-6G"
177 Natural Population Analysis:
178 n atom charge ne(S) ne(P)
179 1 Be 0.871949 2.926904 0.201147
180 2 H -0.435974 1.435974
181 3 H -0.435974 1.435974
182
183 SCF Parameters:
184 maxiter = 40
185 density_reset_frequency = 10
186 level_shift = 0.000000
187
188 CLSCF Parameters:
189 charge = 0.0000000000
190 ndocc = 3
191 docc = [ 2 0 0 0 0 1 0 0 ]
192
193 The following keywords in "basis1_beh2scfsto6gd2h.in" were ignored:
194 mpqc:mole:guess_wavefunction:multiplicity
195 mpqc:mole:multiplicity
196
197 CPU Wall
198mpqc: 0.26 0.28
199 NAO: 0.01 0.01
200 calc: 0.15 0.15
201 compute gradient: 0.09 0.09
202 nuc rep: 0.00 0.00
203 one electron gradient: 0.01 0.01
204 overlap gradient: 0.00 0.00
205 two electron gradient: 0.08 0.08
206 contribution: 0.03 0.03
207 start thread: 0.03 0.03
208 stop thread: 0.00 0.00
209 setup: 0.05 0.05
210 vector: 0.06 0.06
211 density: 0.00 0.00
212 evals: 0.01 0.00
213 extrap: 0.00 0.00
214 fock: 0.04 0.04
215 accum: 0.00 0.00
216 ao_gmat: 0.04 0.03
217 start thread: 0.04 0.03
218 stop thread: 0.00 0.00
219 init pmax: 0.00 0.00
220 local data: 0.00 0.00
221 setup: 0.00 0.01
222 sum: 0.00 0.00
223 symm: 0.00 0.01
224 input: 0.10 0.11
225 vector: 0.03 0.02
226 density: 0.01 0.00
227 evals: 0.00 0.00
228 extrap: 0.00 0.00
229 fock: 0.02 0.01
230 accum: 0.00 0.00
231 ao_gmat: 0.01 0.00
232 start thread: 0.01 0.00
233 stop thread: 0.00 0.00
234 init pmax: 0.00 0.00
235 local data: 0.00 0.00
236 setup: 0.00 0.01
237 sum: 0.00 0.00
238 symm: 0.01 0.01
239
240 End Time: Sun Jan 9 18:47:22 2005
241
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