source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_bhscfsto3gc2v.out

Candidate_v1.6.1
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: 6.9 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@n75
7 Start Time: Sun Jan 9 18:46:27 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 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 3 0 0 0 ]
30 nbasis = 6
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 3 0 0 0 ]
35 nbasis = 6
36
37 Molecular formula HB
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_bhscfsto3gc2v
42 restart_file = basis1_bhscfsto3gc2v.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 = 12398 bytes
57 integral cache = 31987266 bytes
58 Using symmetric orthogonalization.
59 n(basis): 4 0 1 1
60 Maximum orthogonalization residual = 1.70493
61 Minimum orthogonalization residual = 0.329033
62 Using symmetric orthogonalization.
63 n(basis): 4 0 1 1
64 Maximum orthogonalization residual = 1.70493
65 Minimum orthogonalization residual = 0.329033
66 Using guess wavefunction as starting vector
67
68 SCF::compute: energy accuracy = 1.0000000e-06
69
70 integral intermediate storage = 12398 bytes
71 integral cache = 31987266 bytes
72 Starting from core Hamiltonian guess
73
74 nuclear repulsion energy = 2.1511270285
75
76 510 integrals
77 iter 1 energy = -24.6609662633 delta = 6.84780e-01
78 510 integrals
79 iter 2 energy = -24.7471567876 delta = 1.73042e-01
80 510 integrals
81 iter 3 energy = -24.7526977429 delta = 5.60758e-02
82 510 integrals
83 iter 4 energy = -24.7528249228 delta = 7.71668e-03
84 510 integrals
85 iter 5 energy = -24.7528265558 delta = 9.69742e-04
86 510 integrals
87 iter 6 energy = -24.7528265559 delta = 1.02427e-05
88
89 HOMO is 3 A1 = -0.246498
90 LUMO is 1 B1 = 0.269965
91
92 total scf energy = -24.7528265559
93
94 nuclear repulsion energy = 2.1511270285
95
96 510 integrals
97 iter 1 energy = -24.7528265559 delta = 7.12458e-01
98 510 integrals
99 iter 2 energy = -24.7528265559 delta = 4.56918e-10
100
101 HOMO is 3 A1 = -0.246498
102 LUMO is 1 B1 = 0.269965
103
104 total scf energy = -24.7528265559
105
106 SCF::compute: gradient accuracy = 1.0000000e-06
107
108 Total Gradient:
109 1 B 0.0000000000 0.0000000000 -0.0095734099
110 2 H 0.0000000000 0.0000000000 0.0095734099
111Value of the MolecularEnergy: -24.7528265559
112
113
114 Gradient of the MolecularEnergy:
115 1 0.0095734099
116
117 Function Parameters:
118 value_accuracy = 5.037863e-11 (1.000000e-08) (computed)
119 gradient_accuracy = 5.037863e-09 (1.000000e-06) (computed)
120 hessian_accuracy = 0.000000e+00 (1.000000e-04)
121
122 Molecular Coordinates:
123 IntMolecularCoor Parameters:
124 update_bmat = no
125 scale_bonds = 1.0000000000
126 scale_bends = 1.0000000000
127 scale_tors = 1.0000000000
128 scale_outs = 1.0000000000
129 symmetry_tolerance = 1.000000e-05
130 simple_tolerance = 1.000000e-03
131 coordinate_tolerance = 1.000000e-07
132 have_fixed_values = 0
133 max_update_steps = 100
134 max_update_disp = 0.500000
135 have_fixed_values = 0
136
137 Molecular formula: HB
138 molecule<Molecule>: (
139 symmetry = c2v
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 B [ 0.0000000000 0.0000000000 0.0000000000]
143 2 H [ 0.0000000000 0.0000000000 1.2300000000]
144 }
145 )
146 Atomic Masses:
147 11.00931 1.00783
148
149 Bonds:
150 STRE s1 1.23000 1 2 B-H
151
152 SymmMolecularCoor Parameters:
153 change_coordinates = no
154 transform_hessian = yes
155 max_kappa2 = 10.000000
156
157 GaussianBasisSet:
158 nbasis = 6
159 nshell = 3
160 nprim = 9
161 name = "STO-3G"
162 Natural Population Analysis:
163 n atom charge ne(S) ne(P)
164 1 B 0.362185 3.808950 0.828865
165 2 H -0.362185 1.362185
166
167 SCF Parameters:
168 maxiter = 40
169 density_reset_frequency = 10
170 level_shift = 0.000000
171
172 CLSCF Parameters:
173 charge = 0.0000000000
174 ndocc = 3
175 docc = [ 3 0 0 0 ]
176
177 The following keywords in "basis1_bhscfsto3gc2v.in" were ignored:
178 mpqc:mole:guess_wavefunction:multiplicity
179 mpqc:mole:multiplicity
180
181 CPU Wall
182mpqc: 0.09 0.10
183 NAO: 0.00 0.00
184 calc: 0.04 0.04
185 compute gradient: 0.01 0.01
186 nuc rep: 0.00 0.00
187 one electron gradient: 0.00 0.00
188 overlap gradient: 0.00 0.00
189 two electron gradient: 0.01 0.00
190 contribution: 0.00 0.00
191 start thread: 0.00 0.00
192 stop thread: 0.00 0.00
193 setup: 0.01 0.00
194 vector: 0.03 0.03
195 density: 0.00 0.00
196 evals: 0.00 0.00
197 extrap: 0.00 0.00
198 fock: 0.00 0.00
199 accum: 0.00 0.00
200 ao_gmat: 0.00 0.00
201 start thread: 0.00 0.00
202 stop thread: 0.00 0.00
203 init pmax: 0.00 0.00
204 local data: 0.00 0.00
205 setup: 0.00 0.00
206 sum: 0.00 0.00
207 symm: 0.00 0.00
208 vector: 0.02 0.02
209 density: 0.00 0.00
210 evals: 0.00 0.00
211 extrap: 0.02 0.00
212 fock: 0.00 0.01
213 accum: 0.00 0.00
214 ao_gmat: 0.00 0.00
215 start thread: 0.00 0.00
216 stop thread: 0.00 0.00
217 init pmax: 0.00 0.00
218 local data: 0.00 0.00
219 setup: 0.00 0.00
220 sum: 0.00 0.00
221 symm: 0.00 0.00
222 input: 0.05 0.05
223
224 End Time: Sun Jan 9 18:46:28 2005
225
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