source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_bhscf431gc2v.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: 7.7 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@n74
7 Start Time: Sun Jan 9 18:46:16 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/4-31g.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 = 11
36
37 Molecular formula HB
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = basis1_bhscf431gc2v
42 restart_file = basis1_bhscf431gc2v.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 = 15951 bytes
57 integral cache = 31982993 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 12398 bytes
63 integral cache = 31987266 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 4 0 1 1
68 Maximum orthogonalization residual = 1.70493
69 Minimum orthogonalization residual = 0.329033
70 nuclear repulsion energy = 2.1511270285
71
72 510 integrals
73 iter 1 energy = -24.6609662633 delta = 6.84780e-01
74 510 integrals
75 iter 2 energy = -24.7471567876 delta = 1.73042e-01
76 510 integrals
77 iter 3 energy = -24.7526977429 delta = 5.60758e-02
78 510 integrals
79 iter 4 energy = -24.7528249228 delta = 7.71668e-03
80 510 integrals
81 iter 5 energy = -24.7528265558 delta = 9.69742e-04
82 510 integrals
83 iter 6 energy = -24.7528265559 delta = 1.02427e-05
84
85 HOMO is 3 A1 = -0.246498
86 LUMO is 1 B1 = 0.269965
87
88 total scf energy = -24.7528265559
89
90 Projecting the guess density.
91
92 The number of electrons in the guess density = 6
93 Using symmetric orthogonalization.
94 n(basis): 7 0 2 2
95 Maximum orthogonalization residual = 2.97446
96 Minimum orthogonalization residual = 0.0494869
97 The number of electrons in the projected density = 5.99709
98
99 nuclear repulsion energy = 2.1511270285
100
101 3477 integrals
102 iter 1 energy = -25.0103765728 delta = 3.01558e-01
103 3477 integrals
104 iter 2 energy = -25.0748116985 delta = 1.04969e-01
105 3477 integrals
106 iter 3 energy = -25.0767698414 delta = 1.38431e-02
107 3477 integrals
108 iter 4 energy = -25.0768915191 delta = 3.30873e-03
109 3477 integrals
110 iter 5 energy = -25.0768935842 delta = 4.87701e-04
111 3477 integrals
112 iter 6 energy = -25.0768935865 delta = 2.87880e-05
113 3477 integrals
114 iter 7 energy = -25.0768935865 delta = 2.67989e-06
115 3477 integrals
116 iter 8 energy = -25.0768935865 delta = 6.84127e-08
117 3477 integrals
118 iter 9 energy = -25.0768935865 delta = 2.38896e-08
119
120 HOMO is 3 A1 = -0.328457
121 LUMO is 1 B2 = 0.091904
122
123 total scf energy = -25.0768935865
124
125 SCF::compute: gradient accuracy = 1.0000000e-06
126
127 Total Gradient:
128 1 B 0.0000000000 0.0000000000 0.0017504334
129 2 H 0.0000000000 0.0000000000 -0.0017504334
130Value of the MolecularEnergy: -25.0768935865
131
132
133 Gradient of the MolecularEnergy:
134 1 -0.0017504334
135
136 Function Parameters:
137 value_accuracy = 5.543039e-09 (1.000000e-08) (computed)
138 gradient_accuracy = 5.543039e-07 (1.000000e-06) (computed)
139 hessian_accuracy = 0.000000e+00 (1.000000e-04)
140
141 Molecular Coordinates:
142 IntMolecularCoor Parameters:
143 update_bmat = no
144 scale_bonds = 1.0000000000
145 scale_bends = 1.0000000000
146 scale_tors = 1.0000000000
147 scale_outs = 1.0000000000
148 symmetry_tolerance = 1.000000e-05
149 simple_tolerance = 1.000000e-03
150 coordinate_tolerance = 1.000000e-07
151 have_fixed_values = 0
152 max_update_steps = 100
153 max_update_disp = 0.500000
154 have_fixed_values = 0
155
156 Molecular formula: HB
157 molecule<Molecule>: (
158 symmetry = c2v
159 unit = "angstrom"
160 { n atoms geometry }={
161 1 B [ 0.0000000000 0.0000000000 0.0000000000]
162 2 H [ 0.0000000000 0.0000000000 1.2300000000]
163 }
164 )
165 Atomic Masses:
166 11.00931 1.00783
167
168 Bonds:
169 STRE s1 1.23000 1 2 B-H
170
171 SymmMolecularCoor Parameters:
172 change_coordinates = no
173 transform_hessian = yes
174 max_kappa2 = 10.000000
175
176 GaussianBasisSet:
177 nbasis = 11
178 nshell = 5
179 nprim = 12
180 name = "4-31G"
181 Natural Population Analysis:
182 n atom charge ne(S) ne(P)
183 1 B 0.355353 3.811121 0.833526
184 2 H -0.355353 1.355353
185
186 SCF Parameters:
187 maxiter = 40
188 density_reset_frequency = 10
189 level_shift = 0.000000
190
191 CLSCF Parameters:
192 charge = 0.0000000000
193 ndocc = 3
194 docc = [ 3 0 0 0 ]
195
196 The following keywords in "basis1_bhscf431gc2v.in" were ignored:
197 mpqc:mole:guess_wavefunction:multiplicity
198 mpqc:mole:multiplicity
199
200 CPU Wall
201mpqc: 0.12 0.13
202 NAO: 0.01 0.01
203 calc: 0.07 0.07
204 compute gradient: 0.01 0.01
205 nuc rep: 0.00 0.00
206 one electron gradient: 0.00 0.00
207 overlap gradient: 0.00 0.00
208 two electron gradient: 0.01 0.01
209 contribution: 0.00 0.00
210 start thread: 0.00 0.00
211 stop thread: 0.00 0.00
212 setup: 0.01 0.00
213 vector: 0.06 0.06
214 density: 0.00 0.00
215 evals: 0.00 0.00
216 extrap: 0.00 0.01
217 fock: 0.03 0.02
218 accum: 0.00 0.00
219 ao_gmat: 0.01 0.00
220 start thread: 0.01 0.00
221 stop thread: 0.00 0.00
222 init pmax: 0.00 0.00
223 local data: 0.00 0.00
224 setup: 0.00 0.01
225 sum: 0.00 0.00
226 symm: 0.02 0.01
227 vector: 0.02 0.02
228 density: 0.00 0.00
229 evals: 0.00 0.00
230 extrap: 0.01 0.00
231 fock: 0.00 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 0.00
239 sum: 0.00 0.00
240 symm: 0.00 0.00
241 input: 0.04 0.05
242
243 End Time: Sun Jan 9 18:46:16 2005
244
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