2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:49:31 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
Restored <CLKS> from ckpt_0clksbp86.wfn
23
matrixkit = <ReplSCMatrixKit>
24
filename = ckpt_1clksbp86
25
restart_file = ckpt_0clksbp86.wfn
36
Value of the MolecularEnergy: -75.3079369464
39
SCF::compute: energy accuracy = 1.0000000e-08
41
integral intermediate storage = 15938 bytes
42
integral cache = 15983614 bytes
43
nuclear repulsion energy = 9.1571164826
46
Total integration points = 4049
47
Integrated electron density error = 0.000132061511
48
iter 1 energy = -75.3078828233 delta = 7.77784e-01
50
Total integration points = 46071
51
Integrated electron density error = 0.000001555471
52
iter 2 energy = -75.3079369317 delta = 5.76931e-05
54
Total integration points = 46071
55
Integrated electron density error = 0.000001555473
56
iter 3 energy = -75.3079369438 delta = 3.67287e-05
58
Total integration points = 46071
59
Integrated electron density error = 0.000001555473
60
iter 4 energy = -75.3079369448 delta = 7.21443e-06
62
Total integration points = 46071
63
Integrated electron density error = 0.000001555471
64
iter 5 energy = -75.3079369456 delta = 5.25360e-06
66
Total integration points = 46071
67
Integrated electron density error = 0.000001555471
68
iter 6 energy = -75.3079369459 delta = 3.14663e-06
70
Total integration points = 46071
71
Integrated electron density error = 0.000001555471
72
iter 7 energy = -75.3079369464 delta = 1.10689e-05
74
HOMO is 1 B2 = -0.067350
75
LUMO is 4 A1 = 0.296418
77
total scf energy = -75.3079369464
79
SCF::compute: gradient accuracy = 1.0000000e-06
81
Total integration points = 46071
82
Integrated electron density error = 0.000001555634
84
1 O -0.0000000000 -0.0000000000 -0.1281582519
85
2 H -0.0442868506 0.0000000000 0.0640791259
86
3 H 0.0442868506 0.0000000000 0.0640791259
88
Gradient of the MolecularEnergy:
99
Closed Shell Kohn-Sham (CLKS) Parameters:
101
value_accuracy = 4.096330e-11 (1.000000e-08) (computed)
102
gradient_accuracy = 4.096330e-09 (1.000000e-06) (computed)
103
hessian_accuracy = 0.000000e+00 (1.000000e-04)
106
Molecular formula: H2O
107
molecule<Molecule>: (
110
{ n atoms geometry }={
111
1 O [ 0.0000000000 0.0000000000 0.3693729400]
112
2 H [ 0.7839759000 0.0000000000 -0.1846864700]
113
3 H [ -0.7839759000 -0.0000000000 -0.1846864700]
117
15.99491 1.00783 1.00783
126
density_reset_frequency = 10
127
level_shift = 0.000000
130
charge = 0.0000000000
135
Standard Density Functional: BP86
138
Object of type SlaterXFunctional
140
Object of type Becke88XFunctional
142
Object of type P86CFunctional
144
Object of type PZ81LCFunctional
146
RadialAngularIntegrator:
147
Pruned fine grid employed
151
compute gradient: 1.03 1.03
153
one electron gradient: 0.00 0.00
154
overlap gradient: 0.00 0.00
155
two electron gradient: 1.03 1.03
159
contribution: 0.00 0.00
160
start thread: 0.00 0.00
161
stop thread: 0.00 0.00
171
local data: 0.00 0.00
173
start thread: 0.00 0.00
174
stop thread: 0.00 0.00
179
End Time: Sun Jan 9 18:49:35 2005