2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:47:01 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-6g.kv.
18
Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
20
CLSCF::init: total charge = 0
22
Starting from core Hamiltonian guess
24
Using symmetric orthogonalization.
25
n(basis): 1 0 0 0 0 0 0 0
26
Maximum orthogonalization residual = 1
27
Minimum orthogonalization residual = 1
28
docc = [ 1 0 0 0 0 0 0 0 ]
31
CLSCF::init: total charge = 0
33
Projecting guess wavefunction into the present basis set
35
SCF::compute: energy accuracy = 1.0000000e-06
37
integral intermediate storage = 585 bytes
38
integral cache = 31999399 bytes
39
nuclear repulsion energy = 0.0000000000
42
iter 1 energy = -2.8077839575 delta = 2.00000e+00
44
iter 2 energy = -2.8077839575 delta = 0.00000e+00
46
HOMO is 1 Ag = -0.876036
48
total scf energy = -2.8077839575
50
Projecting the guess density.
52
The number of electrons in the guess density = 2
53
Using symmetric orthogonalization.
54
n(basis): 1 0 0 0 0 0 0 0
55
Maximum orthogonalization residual = 1
56
Minimum orthogonalization residual = 1
57
The number of electrons in the projected density = 1.99934
59
docc = [ 1 0 0 0 0 0 0 0 ]
65
matrixkit = <ReplSCMatrixKit>
66
filename = basis1_hescfsto6gd2h
67
restart_file = basis1_hescfsto6gd2h.ckpt
79
SCF::compute: energy accuracy = 1.0000000e-08
81
integral intermediate storage = 2097 bytes
82
integral cache = 31997887 bytes
83
nuclear repulsion energy = 0.0000000000
86
iter 1 energy = -2.8462920967 delta = 2.00000e+00
88
iter 2 energy = -2.8462920967 delta = 0.00000e+00
90
HOMO is 1 Ag = -0.895022
92
total scf energy = -2.8462920967
94
SCF::compute: gradient accuracy = 1.0000000e-06
97
1 He 0.0000000000 0.0000000000 0.0000000000
98
Value of the MolecularEnergy: -2.8462920967
101
Gradient of the MolecularEnergy:
107
value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
108
gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
109
hessian_accuracy = 0.000000e+00 (1.000000e-04)
112
Molecular formula: He
113
molecule<Molecule>: (
116
{ n atoms geometry }={
117
1 He [ 0.0000000000 0.0000000000 0.0000000000]
128
Natural Population Analysis:
130
1 He 0.000000 2.000000
134
density_reset_frequency = 10
135
level_shift = 0.000000
138
charge = 0.0000000000
140
docc = [ 1 0 0 0 0 0 0 0 ]
142
The following keywords in "basis1_hescfsto6gd2h.in" were ignored:
143
mpqc:mole:guess_wavefunction:multiplicity
144
mpqc:mole:multiplicity
152
compute gradient: 0.01 0.00
154
one electron gradient: 0.00 0.00
155
overlap gradient: 0.01 0.00
156
two electron gradient: 0.00 0.00
157
contribution: 0.00 0.00
158
start thread: 0.00 0.00
159
stop thread: 0.00 0.00
168
start thread: 0.00 0.00
169
stop thread: 0.00 0.00
171
local data: 0.00 0.00
183
start thread: 0.00 0.00
184
stop thread: 0.00 0.00
186
local data: 0.00 0.00
191
End Time: Sun Jan 9 18:47:01 2005