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 14:08:44 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.
14
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15
Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
17
USCF::init: total charge = 0
19
Starting from core Hamiltonian guess
21
Using symmetric orthogonalization.
23
Maximum orthogonalization residual = 1.94235
24
Minimum orthogonalization residual = 0.275215
28
USCF::init: total charge = 0
30
Projecting guess wavefunction into the present basis set
32
SCF::compute: energy accuracy = 1.0000000e-06
34
nuclear repulsion energy = 6.0605491858
36
iter 1 energy = -38.1820699187 delta = 5.64824e-01
37
iter 2 energy = -38.4003011385 delta = 1.24674e-01
38
iter 3 energy = -38.4180544451 delta = 4.28738e-02
39
iter 4 energy = -38.4207818964 delta = 1.77645e-02
40
iter 5 energy = -38.4210039537 delta = 4.15403e-03
41
iter 6 energy = -38.4210309242 delta = 1.17802e-03
42
iter 7 energy = -38.4210325834 delta = 2.78023e-04
43
iter 8 energy = -38.4210326590 delta = 6.34829e-05
44
iter 9 energy = -38.4210326633 delta = 1.34588e-05
45
iter 10 energy = -38.4210326648 delta = 5.94892e-06
46
iter 11 energy = -38.4210326652 delta = 3.49557e-06
51
total scf energy = -38.4210326652
53
Projecting the guess density.
55
The number of electrons in the guess density = 5
56
Using symmetric orthogonalization.
58
Maximum orthogonalization residual = 4.53967
59
Minimum orthogonalization residual = 0.0225907
60
The number of electrons in the projected density = 4.99687
62
Projecting the guess density.
64
The number of electrons in the guess density = 3
65
The number of electrons in the projected density = 2.99893
73
matrixkit = <ReplSCMatrixKit>
74
filename = methods_uks_blyp
75
restart_file = methods_uks_blyp.ckpt
86
SCF::compute: energy accuracy = 1.0000000e-08
88
Initializing ShellExtent
91
ave nsh/cell = 1.85464
93
nuclear repulsion energy = 6.0605491858
95
Total integration points = 4049
96
Integrated electron density error = -0.000032523730
97
iter 1 energy = -39.0337943339 delta = 7.15245e-02
98
Total integration points = 4049
99
Integrated electron density error = -0.000031719429
100
iter 2 energy = -39.1164586110 delta = 1.93017e-02
101
Total integration points = 11317
102
Integrated electron density error = -0.000001351066
103
iter 3 energy = -39.1207467403 delta = 4.00676e-03
104
Total integration points = 11317
105
Integrated electron density error = -0.000001523470
106
iter 4 energy = -39.1213337002 delta = 1.46594e-03
107
Total integration points = 24639
108
Integrated electron density error = -0.000000473849
109
iter 5 energy = -39.1214497956 delta = 4.55777e-04
110
Total integration points = 24639
111
Integrated electron density error = -0.000000479111
112
iter 6 energy = -39.1214704624 delta = 1.82977e-04
113
Total integration points = 46071
114
Integrated electron density error = 0.000000001606
115
iter 7 energy = -39.1214733161 delta = 6.60823e-05
116
Total integration points = 46071
117
Integrated electron density error = 0.000000001482
118
iter 8 energy = -39.1214739890 delta = 3.12658e-05
119
Total integration points = 46071
120
Integrated electron density error = 0.000000001523
121
iter 9 energy = -39.1214740889 delta = 1.17603e-05
122
Total integration points = 46071
123
Integrated electron density error = 0.000000001590
124
iter 10 energy = -39.1214741029 delta = 4.42242e-06
125
Total integration points = 46071
126
Integrated electron density error = 0.000000001610
127
iter 11 energy = -39.1214742308 delta = 1.92928e-06
128
Total integration points = 46071
129
Integrated electron density error = 0.000000001623
130
iter 12 energy = -39.1214742311 delta = 7.58401e-07
131
Total integration points = 46071
132
Integrated electron density error = 0.000000001622
133
iter 13 energy = -39.1214742311 delta = 2.48731e-07
134
Total integration points = 46071
135
Integrated electron density error = 0.000000001622
136
iter 14 energy = -39.1214742311 delta = 1.07742e-07
137
Total integration points = 46071
138
Integrated electron density error = 0.000000001622
139
iter 15 energy = -39.1214742311 delta = 5.35077e-08
140
Total integration points = 46071
141
Integrated electron density error = 0.000000001622
142
iter 16 energy = -39.1214742311 delta = 1.98525e-08
144
<S^2>exact = 2.000000
147
total scf energy = -39.1214742311
149
SCF::compute: gradient accuracy = 1.0000000e-06
151
Initializing ShellExtent
154
ave nsh/cell = 1.85464
156
Total integration points = 46071
157
Integrated electron density error = 0.000000001488
159
1 C 0.0000000000 -0.0000000000 -0.0505463967
160
2 H -0.0000000000 -0.0193754008 0.0252731984
161
3 H -0.0000000000 0.0193754008 0.0252731983
163
Value of the MolecularEnergy: -39.1214742311
166
Gradient of the MolecularEnergy:
177
Unrestricted Kohn-Sham (UKS) Parameters:
179
value_accuracy = 7.082765e-09 (1.000000e-08) (computed)
180
gradient_accuracy = 7.082765e-07 (1.000000e-06) (computed)
181
hessian_accuracy = 0.000000e+00 (1.000000e-04)
184
Molecular formula: CH2
185
molecule<Molecule>: (
188
{ n atoms geometry }={
189
1 C [ 0.0000000000 0.0000000000 -0.1000000000]
190
2 H [ -0.0000000000 0.8570000000 0.5960000000]
191
3 H [ -0.0000000000 -0.8570000000 0.5960000000]
195
12.00000 1.00783 1.00783
204
density_reset_frequency = 10
205
level_shift = 0.250000
207
UnrestrictedSCF Parameters:
208
charge = 0.0000000000
217
Object of type SlaterXFunctional
219
Object of type Becke88XFunctional
221
Object of type LYPCFunctional
223
RadialAngularIntegrator:
224
Pruned fine grid employed
228
compute gradient: 11.81 14.56
230
one electron gradient: 0.03 0.03
231
overlap gradient: 0.01 0.01
232
two electron gradient: 11.77 14.52
234
integrate: 11.31 14.03
241
integrate: 24.69 37.41
242
start thread: 0.16 0.17
243
stop thread: 0.01 0.02
250
start thread: 0.00 0.00
251
stop thread: 0.00 0.00
253
End Time: Sat Apr 6 14:09:38 2002