2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:49:10 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.
17
Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
19
HSOSSCF::init: total charge = 0
21
Starting from core Hamiltonian guess
23
Using symmetric orthogonalization.
25
Maximum orthogonalization residual = 1.63055
26
Minimum orthogonalization residual = 0.398251
33
matrixkit = <ReplSCMatrixKit>
34
filename = ckpt_0hsosscf
35
restart_file = ckpt_0hsosscf.ckpt
47
SCF::compute: energy accuracy = 1.0000000e-06
49
nuclear repulsion energy = 4.2334179920
52
iter 1 energy = -73.6979060135 delta = 8.39848e-01
54
iter 2 energy = -74.1233026635 delta = 1.73142e-01
56
iter 3 energy = -74.1412022418 delta = 4.32738e-02
58
iter 4 energy = -74.1457333889 delta = 3.87065e-02
60
iter 5 energy = -74.1457877224 delta = 6.72488e-03
62
iter 6 energy = -74.1458062354 delta = 2.34209e-03
64
iter 7 energy = -74.1458063484 delta = 1.34780e-04
66
iter 8 energy = -74.1458063599 delta = 8.11183e-05
68
iter 9 energy = -74.1458063601 delta = 8.20546e-06
70
iter 10 energy = -74.1458063601 delta = 1.06641e-06
72
HOMO is 3 A1 = -0.237839
73
LUMO is 4 A1 = 0.660770
75
total scf energy = -74.1458063601
76
Value of the MolecularEnergy: -74.1458063601
79
value_accuracy = 8.790921e-08 (1.000000e-06) (computed)
80
gradient_accuracy = 0.000000e+00 (1.000000e-06)
81
hessian_accuracy = 0.000000e+00 (1.000000e-04)
88
{ n atoms geometry }={
89
1 O [ 0.0000000000 0.0000000000 0.0000000000]
90
2 H [ 0.0000000000 0.0000000000 1.0000000000]
103
density_reset_frequency = 10
104
level_shift = 0.250000
121
start thread: 0.00 0.00
122
stop thread: 0.00 0.00
125
End Time: Sun Jan 9 18:49:11 2005