source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_beh2scfsto2gd2h.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: 7.8 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@n70
7 Start Time: Sun Jan 9 18:47:28 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-2g.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 = 1.78054
70 Minimum orthogonalization residual = 0.219888
71 The number of electrons in the projected density = 5.98477
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_beh2scfsto2gd2h
81 restart_file = basis1_beh2scfsto2gd2h.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 = 11458 bytes
96 integral cache = 31988094 bytes
97 nuclear repulsion energy = 3.4600050896
98
99 565 integrals
100 iter 1 energy = -15.0842171702 delta = 4.84561e-01
101 565 integrals
102 iter 2 energy = -15.0848764215 delta = 7.46282e-03
103 565 integrals
104 iter 3 energy = -15.0848828201 delta = 1.03987e-03
105 565 integrals
106 iter 4 energy = -15.0848828888 delta = 1.59184e-04
107 565 integrals
108 iter 5 energy = -15.0848828888 delta = 1.57543e-06
109 565 integrals
110 iter 6 energy = -15.0848828888 delta = 1.31102e-07
111
112 HOMO is 1 B1u = -0.419300
113 LUMO is 1 B2u = 0.220370
114
115 total scf energy = -15.0848828888
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 Be 0.0000000000 0.0000000000 0.0000000000
121 2 H 0.0000000000 0.0000000000 -0.0044653749
122 3 H 0.0000000000 0.0000000000 0.0044653749
123Value of the MolecularEnergy: -15.0848828888
124
125
126 Gradient of the MolecularEnergy:
127 1 -0.0063149938
128
129 Function Parameters:
130 value_accuracy = 2.069612e-12 (1.000000e-08) (computed)
131 gradient_accuracy = 2.069612e-10 (1.000000e-06) (computed)
132 hessian_accuracy = 0.000000e+00 (1.000000e-04)
133
134 Molecular Coordinates:
135 IntMolecularCoor Parameters:
136 update_bmat = no
137 scale_bonds = 1.0000000000
138 scale_bends = 1.0000000000
139 scale_tors = 1.0000000000
140 scale_outs = 1.0000000000
141 symmetry_tolerance = 1.000000e-05
142 simple_tolerance = 1.000000e-03
143 coordinate_tolerance = 1.000000e-07
144 have_fixed_values = 0
145 max_update_steps = 100
146 max_update_disp = 0.500000
147 have_fixed_values = 0
148
149 Molecular formula: H2Be
150 molecule<Molecule>: (
151 symmetry = d2h
152 unit = "angstrom"
153 { n atoms geometry }={
154 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
155 2 H [ 0.0000000000 0.0000000000 1.3000000000]
156 3 H [ 0.0000000000 0.0000000000 -1.3000000000]
157 }
158 )
159 Atomic Masses:
160 9.01218 1.00783 1.00783
161
162 Bonds:
163 STRE s1 1.30000 1 2 Be-H
164 STRE s2 1.30000 1 3 Be-H
165 Bends:
166 LINIP b1 0.00000 2 1 3 H-Be-H
167 LINOP b2 0.00000 2 1 3 H-Be-H
168
169 SymmMolecularCoor Parameters:
170 change_coordinates = no
171 transform_hessian = yes
172 max_kappa2 = 10.000000
173
174 GaussianBasisSet:
175 nbasis = 7
176 nshell = 4
177 nprim = 8
178 name = "STO-2G"
179 Natural Population Analysis:
180 n atom charge ne(S) ne(P)
181 1 Be 0.857929 2.946327 0.195743
182 2 H -0.428965 1.428965
183 3 H -0.428965 1.428965
184
185 SCF Parameters:
186 maxiter = 40
187 density_reset_frequency = 10
188 level_shift = 0.000000
189
190 CLSCF Parameters:
191 charge = 0.0000000000
192 ndocc = 3
193 docc = [ 2 0 0 0 0 1 0 0 ]
194
195 The following keywords in "basis1_beh2scfsto2gd2h.in" were ignored:
196 mpqc:mole:guess_wavefunction:multiplicity
197 mpqc:mole:multiplicity
198
199 CPU Wall
200mpqc: 0.12 0.13
201 NAO: 0.01 0.01
202 calc: 0.03 0.03
203 compute gradient: 0.00 0.01
204 nuc rep: 0.00 0.00
205 one electron gradient: 0.00 0.00
206 overlap gradient: 0.00 0.00
207 two electron gradient: 0.00 0.00
208 contribution: 0.00 0.00
209 start thread: 0.00 0.00
210 stop thread: 0.00 0.00
211 setup: 0.00 0.00
212 vector: 0.02 0.03
213 density: 0.00 0.00
214 evals: 0.00 0.00
215 extrap: 0.01 0.00
216 fock: 0.01 0.02
217 accum: 0.00 0.00
218 ao_gmat: 0.00 0.00
219 start thread: 0.00 0.00
220 stop thread: 0.00 0.00
221 init pmax: 0.00 0.00
222 local data: 0.00 0.00
223 setup: 0.01 0.01
224 sum: 0.00 0.00
225 symm: 0.00 0.01
226 input: 0.08 0.09
227 vector: 0.02 0.02
228 density: 0.00 0.00
229 evals: 0.00 0.00
230 extrap: 0.00 0.00
231 fock: 0.02 0.01
232 accum: 0.00 0.00
233 ao_gmat: 0.00 0.00
234 start thread: 0.00 0.00
235 stop thread: 0.00 0.00
236 init pmax: 0.00 0.00
237 local data: 0.00 0.00
238 setup: 0.00 0.01
239 sum: 0.00 0.00
240 symm: 0.01 0.01
241
242 End Time: Sun Jan 9 18:47:28 2005
243
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