source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_beh2scfsto3gsd2h.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: 7.2 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n75
7 Start Time: Sun Jan 9 18:46:22 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-3gS.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 Using symmetric orthogonalization.
41 n(basis): 3 0 0 0 0 2 1 1
42 Maximum orthogonalization residual = 1.78036
43 Minimum orthogonalization residual = 0.220063
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 15938 bytes
49 integral cache = 31983614 bytes
50 nuclear repulsion energy = 3.4600050896
51
52 565 integrals
53 iter 1 energy = -15.5444771441 delta = 4.81608e-01
54 565 integrals
55 iter 2 energy = -15.5609921596 delta = 5.17665e-02
56 565 integrals
57 iter 3 energy = -15.5612747550 delta = 8.23412e-03
58 565 integrals
59 iter 4 energy = -15.5612780248 delta = 1.04461e-03
60 565 integrals
61 iter 5 energy = -15.5612780338 delta = 5.77150e-05
62
63 HOMO is 1 B1u = -0.427823
64 LUMO is 1 B2u = 0.211050
65
66 total scf energy = -15.5612780338
67
68 docc = [ 2 0 0 0 0 1 0 0 ]
69 nbasis = 7
70
71 Molecular formula H2Be
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = basis1_beh2scfsto3gsd2h
76 restart_file = basis1_beh2scfsto3gsd2h.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 integral intermediate storage = 15938 bytes
91 integral cache = 31983614 bytes
92 nuclear repulsion energy = 3.4600050896
93
94 565 integrals
95 iter 1 energy = -15.5612780338 delta = 4.82845e-01
96 565 integrals
97 iter 2 energy = -15.5612780338 delta = 8.03544e-11
98
99 HOMO is 1 B1u = -0.427823
100 LUMO is 1 B2u = 0.211050
101
102 total scf energy = -15.5612780338
103
104 SCF::compute: gradient accuracy = 1.0000000e-06
105
106 Total Gradient:
107 1 Be 0.0000000000 0.0000000000 0.0000000000
108 2 H 0.0000000000 0.0000000000 0.0041579505
109 3 H 0.0000000000 0.0000000000 -0.0041579505
110Value of the MolecularEnergy: -15.5612780338
111
112
113 Gradient of the MolecularEnergy:
114 1 0.0058802299
115
116 Function Parameters:
117 value_accuracy = 8.839712e-12 (1.000000e-08) (computed)
118 gradient_accuracy = 8.839712e-10 (1.000000e-06) (computed)
119 hessian_accuracy = 0.000000e+00 (1.000000e-04)
120
121 Molecular Coordinates:
122 IntMolecularCoor Parameters:
123 update_bmat = no
124 scale_bonds = 1.0000000000
125 scale_bends = 1.0000000000
126 scale_tors = 1.0000000000
127 scale_outs = 1.0000000000
128 symmetry_tolerance = 1.000000e-05
129 simple_tolerance = 1.000000e-03
130 coordinate_tolerance = 1.000000e-07
131 have_fixed_values = 0
132 max_update_steps = 100
133 max_update_disp = 0.500000
134 have_fixed_values = 0
135
136 Molecular formula: H2Be
137 molecule<Molecule>: (
138 symmetry = d2h
139 unit = "angstrom"
140 { n atoms geometry }={
141 1 Be [ 0.0000000000 0.0000000000 0.0000000000]
142 2 H [ 0.0000000000 0.0000000000 1.3000000000]
143 3 H [ 0.0000000000 0.0000000000 -1.3000000000]
144 }
145 )
146 Atomic Masses:
147 9.01218 1.00783 1.00783
148
149 Bonds:
150 STRE s1 1.30000 1 2 Be-H
151 STRE s2 1.30000 1 3 Be-H
152 Bends:
153 LINIP b1 0.00000 2 1 3 H-Be-H
154 LINOP b2 0.00000 2 1 3 H-Be-H
155
156 SymmMolecularCoor Parameters:
157 change_coordinates = no
158 transform_hessian = yes
159 max_kappa2 = 10.000000
160
161 GaussianBasisSet:
162 nbasis = 7
163 nshell = 4
164 nprim = 12
165 name = "STO-3G*"
166 Natural Population Analysis:
167 n atom charge ne(S) ne(P)
168 1 Be 0.854093 2.942555 0.203352
169 2 H -0.427046 1.427046
170 3 H -0.427046 1.427046
171
172 SCF Parameters:
173 maxiter = 40
174 density_reset_frequency = 10
175 level_shift = 0.000000
176
177 CLSCF Parameters:
178 charge = 0.0000000000
179 ndocc = 3
180 docc = [ 2 0 0 0 0 1 0 0 ]
181
182 The following keywords in "basis1_beh2scfsto3gsd2h.in" were ignored:
183 mpqc:mole:guess_wavefunction:multiplicity
184 mpqc:mole:multiplicity
185
186 CPU Wall
187mpqc: 0.11 0.13
188 NAO: 0.01 0.01
189 calc: 0.02 0.03
190 compute gradient: 0.01 0.01
191 nuc rep: 0.00 0.00
192 one electron gradient: 0.01 0.00
193 overlap gradient: 0.00 0.00
194 two electron gradient: 0.00 0.01
195 contribution: 0.00 0.00
196 start thread: 0.00 0.00
197 stop thread: 0.00 0.00
198 setup: 0.00 0.00
199 vector: 0.01 0.01
200 density: 0.00 0.00
201 evals: 0.00 0.00
202 extrap: 0.00 0.00
203 fock: 0.01 0.01
204 accum: 0.00 0.00
205 ao_gmat: 0.00 0.00
206 start thread: 0.00 0.00
207 stop thread: 0.00 0.00
208 init pmax: 0.00 0.00
209 local data: 0.00 0.00
210 setup: 0.00 0.00
211 sum: 0.00 0.00
212 symm: 0.01 0.00
213 input: 0.08 0.10
214 vector: 0.03 0.02
215 density: 0.01 0.00
216 evals: 0.00 0.00
217 extrap: 0.00 0.00
218 fock: 0.02 0.01
219 accum: 0.00 0.00
220 ao_gmat: 0.00 0.00
221 start thread: 0.00 0.00
222 stop thread: 0.00 0.00
223 init pmax: 0.00 0.00
224 local data: 0.00 0.00
225 setup: 0.01 0.01
226 sum: 0.00 0.00
227 symm: 0.01 0.01
228
229 End Time: Sun Jan 9 18:46:22 2005
230
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