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 13:57:55 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/sto-3g.kv.
22
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
24
HSOSSCF::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
HSOSSCF::init: total charge = 0
37
Using symmetric orthogonalization.
39
Maximum orthogonalization residual = 1.9104
40
Minimum orthogonalization residual = 0.344888
41
Using guess wavefunction as starting vector
43
SCF::compute: energy accuracy = 1.0000000e-06
45
nuclear repulsion energy = 9.1571164588
47
iter 1 energy = -74.6468200575 delta = 7.47315e-01
48
iter 2 energy = -74.9176265779 delta = 1.87087e-01
49
iter 3 energy = -74.9557846376 delta = 8.27062e-02
50
iter 4 energy = -74.9602947172 delta = 3.46353e-02
51
iter 5 energy = -74.9606660586 delta = 1.05354e-02
52
iter 6 energy = -74.9607011362 delta = 3.50014e-03
53
iter 7 energy = -74.9607024386 delta = 6.78915e-04
54
iter 8 energy = -74.9607024810 delta = 1.19965e-04
55
iter 9 energy = -74.9607024826 delta = 2.31818e-05
56
iter 10 energy = -74.9607024827 delta = 4.51906e-06
58
HOMO is 1 B2 = -0.386942
59
LUMO is 4 A1 = 0.592900
61
total scf energy = -74.9607024827
69
matrixkit = <ReplSCMatrixKit>
70
filename = hsosscf_h2ohsospbesto3gc2v
71
restart_file = hsosscf_h2ohsospbesto3gc2v.ckpt
82
SCF::compute: energy accuracy = 1.0000000e-08
84
Initializing ShellExtent
87
ave nsh/cell = 1.20363
89
nuclear repulsion energy = 9.1571164588
91
Total integration points = 4049
92
Integrated electron density error = 0.000133309385
93
iter 1 energy = -75.2220901163 delta = 7.73012e-01
94
Total integration points = 11317
95
Integrated electron density error = 0.000020272873
96
iter 2 energy = -75.2228379049 delta = 1.27383e-02
97
Total integration points = 11317
98
Integrated electron density error = 0.000020246493
99
iter 3 energy = -75.2228677608 delta = 3.18020e-03
100
Total integration points = 24639
101
Integrated electron density error = -0.000000621877
102
iter 4 energy = -75.2228656235 delta = 1.07754e-03
103
Total integration points = 24639
104
Integrated electron density error = -0.000000622545
105
iter 5 energy = -75.2228660252 delta = 2.87808e-04
106
Total integration points = 46071
107
Integrated electron density error = 0.000001555307
108
iter 6 energy = -75.2228685695 delta = 7.90395e-05
109
Total integration points = 46071
110
Integrated electron density error = 0.000001555312
111
iter 7 energy = -75.2228685713 delta = 2.26887e-05
112
Total integration points = 46071
113
Integrated electron density error = 0.000001555314
114
iter 8 energy = -75.2228685715 delta = 8.89103e-06
115
Total integration points = 46071
116
Integrated electron density error = 0.000001555310
117
iter 9 energy = -75.2228685715 delta = 2.60297e-06
118
Total integration points = 46071
119
Integrated electron density error = 0.000001555311
120
iter 10 energy = -75.2228685715 delta = 9.72035e-07
121
Total integration points = 46071
122
Integrated electron density error = 0.000001555311
123
iter 11 energy = -75.2228685715 delta = 3.40056e-07
124
Total integration points = 46071
125
Integrated electron density error = 0.000001555311
126
iter 12 energy = -75.2228685715 delta = 1.20820e-07
127
Total integration points = 46071
128
Integrated electron density error = 0.000001555311
129
iter 13 energy = -75.2228685715 delta = 4.38994e-08
130
Total integration points = 46071
131
Integrated electron density error = 0.000001555311
132
iter 14 energy = -75.2228685715 delta = 1.52984e-08
134
HOMO is 1 B2 = -0.062013
135
LUMO is 4 A1 = 0.300503
137
total scf energy = -75.2228685715
139
SCF::compute: gradient accuracy = 1.0000000e-06
141
Initializing ShellExtent
144
ave nsh/cell = 1.20363
146
Total integration points = 46071
147
Integrated electron density error = 0.000001555473
149
1 O -0.0000000005 -0.0000000246 -0.1261640063
150
2 H -0.0430499022 0.0000000123 0.0630820032
151
3 H 0.0430499027 0.0000000122 0.0630820030
153
Value of the MolecularEnergy: -75.2228685715
156
Gradient of the MolecularEnergy:
160
Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
162
value_accuracy = 5.621355e-09 (1.000000e-08) (computed)
163
gradient_accuracy = 5.621355e-07 (1.000000e-06) (computed)
164
hessian_accuracy = 0.000000e+00 (1.000000e-04)
166
Molecular Coordinates:
167
IntMolecularCoor Parameters:
169
scale_bonds = 1.0000000000
170
scale_bends = 1.0000000000
171
scale_tors = 1.0000000000
172
scale_outs = 1.0000000000
173
symmetry_tolerance = 1.000000e-05
174
simple_tolerance = 1.000000e-03
175
coordinate_tolerance = 1.000000e-07
176
have_fixed_values = 0
177
max_update_steps = 100
178
max_update_disp = 0.500000
179
have_fixed_values = 0
181
Molecular formula: H2O
182
molecule<Molecule>: (
185
{ n atoms geometry }={
186
1 O [ 0.0000000000 0.0000000000 0.3693729440]
187
2 H [ 0.7839758990 0.0000000000 -0.1846864720]
188
3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
192
15.99491 1.00783 1.00783
195
STRE s1 0.96000 1 2 O-H
196
STRE s2 0.96000 1 3 O-H
198
BEND b1 109.50000 2 1 3 H-O-H
200
SymmMolecularCoor Parameters:
201
change_coordinates = no
202
transform_hessian = yes
203
max_kappa2 = 10.000000
210
Natural Population Analysis:
211
n atom charge ne(S) ne(P)
212
1 O -0.400756 3.753407 4.647349
213
2 H 0.200378 0.799622
214
3 H 0.200378 0.799622
218
density_reset_frequency = 10
219
level_shift = 0.250000
222
charge = 0.0000000000
229
Standard Density Functional: PBE
232
Object of type PBEXFunctional
234
Object of type PBECFunctional
236
RadialAngularIntegrator:
237
Pruned fine grid employed
242
compute gradient: 1.88 2.25
244
one electron gradient: 0.01 0.01
245
overlap gradient: 0.00 0.00
246
two electron gradient: 1.87 2.24
255
integrate: 9.54 11.59
256
start thread: 0.00 0.00
257
stop thread: 0.00 0.00
264
start thread: 0.01 0.00
265
stop thread: 0.00 0.00
267
End Time: Sat Apr 6 13:58:10 2002