2
MPQC: Massively Parallel Quantum Chemistry
3
Version 2.1.0-alpha-gcc3
5
Machine: i686-pc-linux-gnu
6
User: cljanss@aros.ca.sandia.gov
7
Start Time: Sat Apr 6 13:34:18 2002
9
Using ProcMessageGrp for message passing (number of nodes = 1).
10
Using PthreadThreadGrp for threading (number of threads = 2).
11
Using ProcMemoryGrp for distributed shared memory.
12
Total number of processors = 2
13
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
15
IntCoorGen: generated 3 coordinates.
16
Forming optimization coordinates:
17
SymmMolecularCoor::form_variable_coordinates()
18
expected 3 coordinates
19
found 2 variable coordinates
20
found 0 constant coordinates
21
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
CLSCF::init: total charge = 0
26
Starting from core Hamiltonian guess
28
Using symmetric orthogonalization.
30
Maximum orthogonalization residual = 1.9104
31
Minimum orthogonalization residual = 0.344888
35
CLSCF::init: total charge = 0
37
Projecting guess wavefunction into the present basis set
39
SCF::compute: energy accuracy = 1.0000000e-06
41
integral intermediate storage = 31876 bytes
42
integral cache = 31967676 bytes
43
nuclear repulsion energy = 9.1571164588
46
iter 1 energy = -74.6468200575 delta = 7.47315e-01
48
iter 2 energy = -74.9403205745 delta = 2.28186e-01
50
iter 3 energy = -74.9595588694 delta = 6.73664e-02
52
iter 4 energy = -74.9606496999 delta = 1.99313e-02
54
iter 5 energy = -74.9607021286 delta = 4.63824e-03
56
iter 6 energy = -74.9607024815 delta = 3.51696e-04
58
iter 7 energy = -74.9607024827 delta = 2.28520e-05
60
HOMO is 2 B = -0.386942
61
LUMO is 4 A = 0.592900
63
total scf energy = -74.9607024827
65
Projecting the guess density.
67
The number of electrons in the guess density = 10
68
Using symmetric orthogonalization.
70
Maximum orthogonalization residual = 4.46641
71
Minimum orthogonalization residual = 0.0188915
72
The number of electrons in the projected density = 9.99139
80
matrixkit = <ReplSCMatrixKit>
81
filename = h2o_scf6311gssc2
82
restart_file = h2o_scf6311gssc2.ckpt
93
SCF::compute: energy accuracy = 1.0000000e-06
95
integral intermediate storage = 260598 bytes
96
integral cache = 31731962 bytes
97
nuclear repulsion energy = 9.1571164588
100
iter 1 energy = -75.7283928106 delta = 9.87876e-02
102
iter 2 energy = -76.0314750633 delta = 3.60088e-02
104
iter 3 energy = -76.0437203774 delta = 6.51247e-03
106
iter 4 energy = -76.0452919297 delta = 2.49144e-03
108
iter 5 energy = -76.0456219496 delta = 9.39494e-04
110
iter 6 energy = -76.0456765838 delta = 5.90423e-04
112
iter 7 energy = -76.0456769438 delta = 3.85386e-05
114
iter 8 energy = -76.0456769852 delta = 1.27747e-05
116
iter 9 energy = -76.0456769889 delta = 4.03046e-06
118
HOMO is 2 B = -0.497602
119
LUMO is 4 A = 0.150997
121
total scf energy = -76.0456769889
123
Value of the MolecularEnergy: -76.0456769889
126
value_accuracy = 9.715385e-07 (1.000000e-06) (computed)
127
gradient_accuracy = 0.000000e+00 (1.000000e-06)
128
hessian_accuracy = 0.000000e+00 (1.000000e-04)
130
Molecular Coordinates:
131
IntMolecularCoor Parameters:
137
symmetry_tolerance = 1.000000e-05
138
simple_tolerance = 1.000000e-03
139
coordinate_tolerance = 1.000000e-07
140
have_fixed_values = 0
141
max_update_steps = 100
142
max_update_disp = 0.500000
143
have_fixed_values = 0
145
Molecular formula: H2O
146
molecule<Molecule>: (
149
{ n atoms geometry }={
150
1 O [ 0.0000000000 0.0000000000 0.3693729440]
151
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
152
3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
156
15.99491 1.00783 1.00783
159
STRE s1 0.96000 1 2 O-H
160
STRE s2 0.96000 1 3 O-H
162
BEND b1 109.50000 2 1 3 H-O-H
164
SymmMolecularCoor Parameters:
165
change_coordinates = no
166
transform_hessian = yes
167
max_kappa2 = 10.000000
174
Natural Population Analysis:
175
n atom charge ne(S) ne(P) ne(D)
176
1 O -0.905149 3.736351 5.161301 0.007496
177
2 H 0.452574 0.544600 0.002825
178
3 H 0.452574 0.544600 0.002825
182
density_reset_frequency = 10
183
level_shift = 0.000000
190
The following keywords in "h2o_scf6311gssc2.in" were ignored:
191
mpqc:mole:guess_wavefunction:multiplicity
192
mpqc:mole:multiplicity
205
start thread: 0.10 0.10
206
stop thread: 0.00 0.01
208
local data: 0.00 0.00
220
start thread: 0.00 0.00
221
stop thread: 0.00 0.00
223
local data: 0.00 0.00
228
End Time: Sat Apr 6 13:34:19 2002