2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:47:00 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-3gS.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 = 1.5583
34
Minimum orthogonalization residual = 0.46927
38
CLSCF::init: total charge = 0
40
Using symmetric orthogonalization.
42
Maximum orthogonalization residual = 1.5583
43
Minimum orthogonalization residual = 0.46927
44
Using guess wavefunction as starting vector
46
SCF::compute: energy accuracy = 1.0000000e-06
48
integral intermediate storage = 12398 bytes
49
integral cache = 31987266 bytes
50
nuclear repulsion energy = 4.7625952410
53
iter 1 energy = -98.3085820448 delta = 9.40176e-01
55
iter 2 energy = -98.5527588605 delta = 2.16372e-01
57
iter 3 energy = -98.5702034832 delta = 6.76557e-02
59
iter 4 energy = -98.5704880239 delta = 7.76117e-03
61
iter 5 energy = -98.5704897454 delta = 4.86598e-04
63
iter 6 energy = -98.5704897463 delta = 1.64698e-05
65
HOMO is 1 B1 = -0.462377
66
LUMO is 4 A1 = 0.546982
68
total scf energy = -98.5704897463
76
matrixkit = <ReplSCMatrixKit>
77
filename = basis1_hfscfsto3gsc2v
78
restart_file = basis1_hfscfsto3gsc2v.ckpt
90
SCF::compute: energy accuracy = 1.0000000e-08
92
integral intermediate storage = 12398 bytes
93
integral cache = 31987266 bytes
94
nuclear repulsion energy = 4.7625952410
97
iter 1 energy = -98.5704897463 delta = 9.61509e-01
99
iter 2 energy = -98.5704897463 delta = 3.35906e-10
101
HOMO is 1 B1 = -0.462377
102
LUMO is 4 A1 = 0.546982
104
total scf energy = -98.5704897463
106
SCF::compute: gradient accuracy = 1.0000000e-06
109
1 H 0.0000000000 0.0000000000 0.0536559750
110
2 F 0.0000000000 0.0000000000 -0.0536559750
111
Value of the MolecularEnergy: -98.5704897463
114
Gradient of the MolecularEnergy:
118
value_accuracy = 3.283883e-11 (1.000000e-08) (computed)
119
gradient_accuracy = 3.283883e-09 (1.000000e-06) (computed)
120
hessian_accuracy = 0.000000e+00 (1.000000e-04)
122
Molecular Coordinates:
123
IntMolecularCoor Parameters:
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
137
Molecular formula: HF
138
molecule<Molecule>: (
141
{ n atoms geometry }={
142
1 H [ 0.0000000000 0.0000000000 0.5000000000]
143
2 F [ 0.0000000000 0.0000000000 -0.5000000000]
150
STRE s1 1.00000 1 2 H-F
152
SymmMolecularCoor Parameters:
153
change_coordinates = no
154
transform_hessian = yes
155
max_kappa2 = 10.000000
162
Natural Population Analysis:
163
n atom charge ne(S) ne(P)
164
1 H 0.210338 0.789662
165
2 F -0.210338 3.927317 5.283021
169
density_reset_frequency = 10
170
level_shift = 0.000000
173
charge = 0.0000000000
177
The following keywords in "basis1_hfscfsto3gsc2v.in" were ignored:
178
mpqc:mole:guess_wavefunction:multiplicity
179
mpqc:mole:multiplicity
185
compute gradient: 0.00 0.01
187
one electron gradient: 0.00 0.00
188
overlap gradient: 0.00 0.00
189
two electron gradient: 0.00 0.00
190
contribution: 0.00 0.00
191
start thread: 0.00 0.00
192
stop thread: 0.00 0.00
201
start thread: 0.00 0.00
202
stop thread: 0.00 0.00
204
local data: 0.00 0.00
216
start thread: 0.00 0.00
217
stop thread: 0.00 0.00
219
local data: 0.00 0.00
224
End Time: Sun Jan 9 18:47:00 2005