2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:47:40 2005
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
14
Using IntegralV3 by default for molecular integrals evaluation
16
Reading file /home/cljanss/src/SC/lib/atominfo.kv.
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-6g.kv.
25
Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
CLSCF::init: total charge = 0
29
Starting from core Hamiltonian guess
31
Using symmetric orthogonalization.
33
Maximum orthogonalization residual = 1.6345
34
Minimum orthogonalization residual = 0.420528
38
CLSCF::init: total charge = 0
40
Projecting guess wavefunction into the present basis set
42
SCF::compute: energy accuracy = 1.0000000e-06
44
integral intermediate storage = 15938 bytes
45
integral cache = 31983182 bytes
46
nuclear repulsion energy = 4.1692752952
49
iter 1 energy = -239.2358205773 delta = 7.21225e-01
51
iter 2 energy = -239.4917286154 delta = 1.77776e-01
53
iter 3 energy = -239.4957148813 delta = 2.36302e-02
55
iter 4 energy = -239.4957563010 delta = 2.34027e-03
57
iter 5 energy = -239.4957570653 delta = 2.54080e-04
59
iter 6 energy = -239.4957568385 delta = 2.26459e-05
61
HOMO is 5 A1 = -0.133109
62
LUMO is 2 B1 = 0.366404
64
total scf energy = -239.4957568385
66
Projecting the guess density.
68
The number of electrons in the guess density = 14
69
Using symmetric orthogonalization.
71
Maximum orthogonalization residual = 1.63502
72
Minimum orthogonalization residual = 0.421177
73
The number of electrons in the projected density = 13.9949
81
matrixkit = <ReplSCMatrixKit>
82
filename = basis2_alhscfsto6gc2v
83
restart_file = basis2_alhscfsto6gc2v.ckpt
95
SCF::compute: energy accuracy = 1.0000000e-08
97
integral intermediate storage = 40130 bytes
98
integral cache = 31958990 bytes
99
nuclear repulsion energy = 4.1692752952
102
iter 1 energy = -241.4567012394 delta = 7.35871e-01
104
iter 2 energy = -241.4569495305 delta = 2.46403e-03
106
iter 3 energy = -241.4569516668 delta = 4.19933e-04
108
iter 4 energy = -241.4569519277 delta = 9.57360e-05
110
iter 5 energy = -241.4569519219 delta = 1.14424e-05
112
iter 6 energy = -241.4569519284 delta = 4.56864e-07
114
iter 7 energy = -241.4569519284 delta = 1.56541e-08
116
HOMO is 5 A1 = -0.131784
117
LUMO is 2 B2 = 0.368730
119
total scf energy = -241.4569519284
121
SCF::compute: gradient accuracy = 1.0000000e-06
124
1 Al 0.0000000000 0.0000000000 -0.0333001111
125
2 H 0.0000000000 0.0000000000 0.0333001111
126
Value of the MolecularEnergy: -241.4569519284
129
Gradient of the MolecularEnergy:
133
value_accuracy = 2.926121e-10 (1.000000e-08) (computed)
134
gradient_accuracy = 2.926121e-08 (1.000000e-06) (computed)
135
hessian_accuracy = 0.000000e+00 (1.000000e-04)
137
Molecular Coordinates:
138
IntMolecularCoor Parameters:
140
scale_bonds = 1.0000000000
141
scale_bends = 1.0000000000
142
scale_tors = 1.0000000000
143
scale_outs = 1.0000000000
144
symmetry_tolerance = 1.000000e-05
145
simple_tolerance = 1.000000e-03
146
coordinate_tolerance = 1.000000e-07
147
have_fixed_values = 0
148
max_update_steps = 100
149
max_update_disp = 0.500000
150
have_fixed_values = 0
152
Molecular formula: HAl
153
molecule<Molecule>: (
156
{ n atoms geometry }={
157
1 Al [ 0.0000000000 0.0000000000 0.0000000000]
158
2 H [ 0.0000000000 0.0000000000 1.6500000000]
165
STRE s1 1.65000 1 2 Al-H
167
SymmMolecularCoor Parameters:
168
change_coordinates = no
169
transform_hessian = yes
170
max_kappa2 = 10.000000
177
Natural Population Analysis:
178
n atom charge ne(S) ne(P)
179
1 Al 0.604800 5.890412 6.504788
180
2 H -0.604800 1.604800
184
density_reset_frequency = 10
185
level_shift = 0.000000
188
charge = 0.0000000000
192
The following keywords in "basis2_alhscfsto6gc2v.in" were ignored:
193
mpqc:mole:guess_wavefunction:multiplicity
194
mpqc:mole:multiplicity
200
compute gradient: 0.15 0.15
202
one electron gradient: 0.00 0.00
203
overlap gradient: 0.00 0.00
204
two electron gradient: 0.15 0.15
205
contribution: 0.05 0.04
206
start thread: 0.05 0.04
207
stop thread: 0.00 0.00
216
start thread: 0.13 0.15
217
stop thread: 0.00 0.00
219
local data: 0.00 0.00
231
start thread: 0.00 0.00
232
stop thread: 0.00 0.00
234
local data: 0.00 0.00
239
End Time: Sun Jan 9 18:47:41 2005