source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis2_alhscfsto3gc2v.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: 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@n110
7 Start Time: Sun Jan 9 18:48:32 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 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 Using symmetric orthogonalization.
41 n(basis): 6 0 2 2
42 Maximum orthogonalization residual = 1.6345
43 Minimum orthogonalization residual = 0.420528
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 = 31983182 bytes
50 nuclear repulsion energy = 4.1692752952
51
52 2662 integrals
53 iter 1 energy = -239.2358205773 delta = 7.21225e-01
54 2657 integrals
55 iter 2 energy = -239.4917286154 delta = 1.77776e-01
56 2662 integrals
57 iter 3 energy = -239.4957148813 delta = 2.36302e-02
58 2662 integrals
59 iter 4 energy = -239.4957563010 delta = 2.34027e-03
60 2653 integrals
61 iter 5 energy = -239.4957570653 delta = 2.54080e-04
62 2662 integrals
63 iter 6 energy = -239.4957568385 delta = 2.26459e-05
64
65 HOMO is 5 A1 = -0.133109
66 LUMO is 2 B1 = 0.366404
67
68 total scf energy = -239.4957568385
69
70 docc = [ 5 0 1 1 ]
71 nbasis = 10
72
73 Molecular formula HAl
74
75 MPQC options:
76 matrixkit = <ReplSCMatrixKit>
77 filename = basis2_alhscfsto3gc2v
78 restart_file = basis2_alhscfsto3gc2v.ckpt
79 restart = no
80 checkpoint = no
81 savestate = no
82 do_energy = yes
83 do_gradient = yes
84 optimize = no
85 write_pdb = no
86 print_mole = yes
87 print_timings = yes
88
89
90 SCF::compute: energy accuracy = 1.0000000e-08
91
92 integral intermediate storage = 15938 bytes
93 integral cache = 31983182 bytes
94 nuclear repulsion energy = 4.1692752952
95
96 2662 integrals
97 iter 1 energy = -239.4957568385 delta = 7.33913e-01
98 2662 integrals
99 iter 2 energy = -239.4957568385 delta = 1.87312e-08
100
101 HOMO is 5 A1 = -0.133109
102 LUMO is 2 B1 = 0.366404
103
104 total scf energy = -239.4957568385
105
106 SCF::compute: gradient accuracy = 1.0000000e-06
107
108 Total Gradient:
109 1 Al 0.0000000000 0.0000000000 -0.0324184787
110 2 H 0.0000000000 0.0000000000 0.0324184787
111Value of the MolecularEnergy: -239.4957568385
112
113
114 Gradient of the MolecularEnergy:
115 1 0.0324184787
116
117 Function Parameters:
118 value_accuracy = 5.425750e-09 (1.000000e-08) (computed)
119 gradient_accuracy = 5.425750e-07 (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: HAl
138 molecule<Molecule>: (
139 symmetry = c2v
140 unit = "angstrom"
141 { n atoms geometry }={
142 1 Al [ 0.0000000000 0.0000000000 0.0000000000]
143 2 H [ 0.0000000000 0.0000000000 1.6500000000]
144 }
145 )
146 Atomic Masses:
147 26.98154 1.00783
148
149 Bonds:
150 STRE s1 1.65000 1 2 Al-H
151
152 SymmMolecularCoor Parameters:
153 change_coordinates = no
154 transform_hessian = yes
155 max_kappa2 = 10.000000
156
157 GaussianBasisSet:
158 nbasis = 10
159 nshell = 4
160 nprim = 12
161 name = "STO-3G"
162 Natural Population Analysis:
163 n atom charge ne(S) ne(P)
164 1 Al 0.598360 5.893071 6.508568
165 2 H -0.598360 1.598360
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 = 7
175 docc = [ 5 0 1 1 ]
176
177 The following keywords in "basis2_alhscfsto3gc2v.in" were ignored:
178 mpqc:mole:guess_wavefunction:multiplicity
179 mpqc:mole:multiplicity
180
181 CPU Wall
182mpqc: 0.12 0.12
183 NAO: 0.01 0.00
184 calc: 0.03 0.03
185 compute gradient: 0.01 0.02
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 0.01
190 contribution: 0.00 0.00
191 start thread: 0.00 0.00
192 stop thread: 0.00 0.00
193 setup: 0.01 0.01
194 vector: 0.02 0.01
195 density: 0.00 0.00
196 evals: 0.00 0.00
197 extrap: 0.01 0.00
198 fock: 0.00 0.01
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 input: 0.08 0.09
209 vector: 0.02 0.02
210 density: 0.00 0.00
211 evals: 0.01 0.00
212 extrap: 0.00 0.00
213 fock: 0.01 0.01
214 accum: 0.00 0.00
215 ao_gmat: 0.00 0.00
216 start thread: 0.00 0.00
217 stop thread: 0.00 0.00
218 init pmax: 0.00 0.00
219 local data: 0.00 0.00
220 setup: 0.00 0.00
221 sum: 0.00 0.00
222 symm: 0.01 0.00
223
224 End Time: Sun Jan 9 18:48:32 2005
225
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