source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfsto2gc2v.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: 7.4 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@n98
7 Start Time: Sun Jan 9 18:48:14 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-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): 6 0 2 2
33 Maximum orthogonalization residual = 1.6345
34 Minimum orthogonalization residual = 0.420528
35 docc = [ 5 0 1 1 ]
36 nbasis = 10
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 = 31983182 bytes
46 nuclear repulsion energy = 4.1692752952
47
48 2662 integrals
49 iter 1 energy = -239.2358205773 delta = 7.21225e-01
50 2657 integrals
51 iter 2 energy = -239.4917286154 delta = 1.77776e-01
52 2662 integrals
53 iter 3 energy = -239.4957148813 delta = 2.36302e-02
54 2662 integrals
55 iter 4 energy = -239.4957563010 delta = 2.34027e-03
56 2653 integrals
57 iter 5 energy = -239.4957570653 delta = 2.54080e-04
58 2662 integrals
59 iter 6 energy = -239.4957568385 delta = 2.26459e-05
60
61 HOMO is 5 A1 = -0.133109
62 LUMO is 2 B1 = 0.366404
63
64 total scf energy = -239.4957568385
65
66 Projecting the guess density.
67
68 The number of electrons in the guess density = 14
69 Using symmetric orthogonalization.
70 n(basis): 6 0 2 2
71 Maximum orthogonalization residual = 1.67613
72 Minimum orthogonalization residual = 0.366542
73 The number of electrons in the projected density = 13.7776
74
75 docc = [ 5 0 1 1 ]
76 nbasis = 10
77
78 Molecular formula HAl
79
80 MPQC options:
81 matrixkit = <ReplSCMatrixKit>
82 filename = basis2_alhscfsto2gc2v
83 restart_file = basis2_alhscfsto2gc2v.ckpt
84 restart = no
85 checkpoint = no
86 savestate = no
87 do_energy = yes
88 do_gradient = yes
89 optimize = no
90 write_pdb = no
91 print_mole = yes
92 print_timings = yes
93
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 integral intermediate storage = 11458 bytes
98 integral cache = 31987662 bytes
99 nuclear repulsion energy = 4.1692752952
100
101 2662 integrals
102 iter 1 energy = -232.7498598723 delta = 7.25792e-01
103 2662 integrals
104 iter 2 energy = -232.7627028716 delta = 4.80315e-02
105 2662 integrals
106 iter 3 energy = -232.7627734145 delta = 3.40739e-03
107 2662 integrals
108 iter 4 energy = -232.7627739823 delta = 3.00842e-04
109 2661 integrals
110 iter 5 energy = -232.7627739964 delta = 5.55787e-05
111 2662 integrals
112 iter 6 energy = -232.7627739987 delta = 2.04990e-06
113
114 HOMO is 5 A1 = -0.221444
115 LUMO is 2 B2 = 0.168365
116
117 total scf energy = -232.7627739987
118
119 SCF::compute: gradient accuracy = 1.0000000e-06
120
121 Total Gradient:
122 1 Al 0.0000000000 0.0000000000 -0.0137068165
123 2 H 0.0000000000 0.0000000000 0.0137068165
124Value of the MolecularEnergy: -232.7627739987
125
126
127 Gradient of the MolecularEnergy:
128 1 0.0137068165
129
130 Function Parameters:
131 value_accuracy = 8.771387e-09 (1.000000e-08) (computed)
132 gradient_accuracy = 8.771387e-07 (1.000000e-06) (computed)
133 hessian_accuracy = 0.000000e+00 (1.000000e-04)
134
135 Molecular Coordinates:
136 IntMolecularCoor Parameters:
137 update_bmat = no
138 scale_bonds = 1.0000000000
139 scale_bends = 1.0000000000
140 scale_tors = 1.0000000000
141 scale_outs = 1.0000000000
142 symmetry_tolerance = 1.000000e-05
143 simple_tolerance = 1.000000e-03
144 coordinate_tolerance = 1.000000e-07
145 have_fixed_values = 0
146 max_update_steps = 100
147 max_update_disp = 0.500000
148 have_fixed_values = 0
149
150 Molecular formula: HAl
151 molecule<Molecule>: (
152 symmetry = c2v
153 unit = "angstrom"
154 { n atoms geometry }={
155 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
156 2 H [ 0.0000000000 0.0000000000 1.6500000000]
157 }
158 )
159 Atomic Masses:
160 26.98154 1.00783
161
162 Bonds:
163 STRE s1 1.65000 1 2 Al-H
164
165 SymmMolecularCoor Parameters:
166 change_coordinates = no
167 transform_hessian = yes
168 max_kappa2 = 10.000000
169
170 GaussianBasisSet:
171 nbasis = 10
172 nshell = 4
173 nprim = 8
174 name = "STO-2G"
175 Natural Population Analysis:
176 n atom charge ne(S) ne(P)
177 1 Al 0.392039 5.885708 6.722253
178 2 H -0.392039 1.392039
179
180 SCF Parameters:
181 maxiter = 40
182 density_reset_frequency = 10
183 level_shift = 0.000000
184
185 CLSCF Parameters:
186 charge = 0.0000000000
187 ndocc = 7
188 docc = [ 5 0 1 1 ]
189
190 The following keywords in "basis2_alhscfsto2gc2v.in" were ignored:
191 mpqc:mole:guess_wavefunction:multiplicity
192 mpqc:mole:multiplicity
193
194 CPU Wall
195mpqc: 0.12 0.13
196 NAO: 0.01 0.00
197 calc: 0.03 0.03
198 compute gradient: 0.01 0.01
199 nuc rep: 0.00 0.00
200 one electron gradient: 0.01 0.00
201 overlap gradient: 0.00 0.00
202 two electron gradient: 0.00 0.00
203 contribution: 0.00 0.00
204 start thread: 0.00 0.00
205 stop thread: 0.00 0.00
206 setup: 0.00 0.00
207 vector: 0.02 0.02
208 density: 0.00 0.00
209 evals: 0.00 0.00
210 extrap: 0.00 0.00
211 fock: 0.02 0.01
212 accum: 0.00 0.00
213 ao_gmat: 0.01 0.00
214 start thread: 0.00 0.00
215 stop thread: 0.00 0.00
216 init pmax: 0.00 0.00
217 local data: 0.00 0.00
218 setup: 0.01 0.00
219 sum: 0.00 0.00
220 symm: 0.00 0.00
221 input: 0.08 0.09
222 vector: 0.03 0.02
223 density: 0.00 0.00
224 evals: 0.00 0.00
225 extrap: 0.01 0.00
226 fock: 0.02 0.01
227 accum: 0.00 0.00
228 ao_gmat: 0.00 0.00
229 start thread: 0.00 0.00
230 stop thread: 0.00 0.00
231 init pmax: 0.00 0.00
232 local data: 0.00 0.00
233 setup: 0.01 0.00
234 sum: 0.00 0.00
235 symm: 0.01 0.00
236
237 End Time: Sun Jan 9 18:48:14 2005
238
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