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: Sun Apr 7 06:17:45 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
USCF::init: total charge = 0
26
Starting from core Hamiltonian guess
28
Using symmetric orthogonalization.
30
Maximum orthogonalization residual = 1.94235
31
Minimum orthogonalization residual = 0.275215
35
USCF::init: total charge = 0
37
Using guess wavefunction as starting vector
39
SCF::compute: energy accuracy = 1.0000000e-06
41
nuclear repulsion energy = 6.0605491858
43
iter 1 energy = -38.1820699187 delta = 5.64824e-01
44
iter 2 energy = -38.4003011385 delta = 1.24674e-01
45
iter 3 energy = -38.4180544451 delta = 4.28738e-02
46
iter 4 energy = -38.4207818964 delta = 1.77645e-02
47
iter 5 energy = -38.4210039537 delta = 4.15403e-03
48
iter 6 energy = -38.4210309242 delta = 1.17802e-03
49
iter 7 energy = -38.4210325834 delta = 2.78023e-04
50
iter 8 energy = -38.4210326590 delta = 6.34829e-05
51
iter 9 energy = -38.4210326633 delta = 1.34588e-05
52
iter 10 energy = -38.4210326648 delta = 5.94892e-06
53
iter 11 energy = -38.4210326652 delta = 3.49557e-06
58
total scf energy = -38.4210326652
60
Using symmetric orthogonalization.
62
Maximum orthogonalization residual = 1.94235
63
Minimum orthogonalization residual = 0.275215
70
matrixkit = <ReplSCMatrixKit>
71
filename = uscf_ch2ubpw91sto3gc2v
72
restart_file = uscf_ch2ubpw91sto3gc2v.ckpt
83
SCF::compute: energy accuracy = 1.0000000e-08
85
Initializing ShellExtent
90
nuclear repulsion energy = 6.0605491858
92
Total integration points = 4049
93
Integrated electron density error = -0.000112699391
94
iter 1 energy = -38.6275811604 delta = 5.73855e-01
95
Total integration points = 4049
96
Integrated electron density error = -0.000112484079
97
iter 2 energy = -38.6292142783 delta = 1.07764e-02
98
Total integration points = 11317
99
Integrated electron density error = -0.000001646541
100
iter 3 energy = -38.6295470527 delta = 3.96843e-03
101
Total integration points = 11317
102
Integrated electron density error = -0.000001649141
103
iter 4 energy = -38.6295950359 delta = 1.33724e-03
104
Total integration points = 24639
105
Integrated electron density error = -0.000000902978
106
iter 5 energy = -38.6296119342 delta = 7.22465e-04
107
Total integration points = 24639
108
Integrated electron density error = -0.000000899804
109
iter 6 energy = -38.6296132904 delta = 2.33701e-04
110
Total integration points = 46071
111
Integrated electron density error = -0.000000056503
112
iter 7 energy = -38.6296139407 delta = 8.39889e-05
113
Total integration points = 46071
114
Integrated electron density error = -0.000000056521
115
iter 8 energy = -38.6296139546 delta = 2.78255e-05
116
Total integration points = 46071
117
Integrated electron density error = -0.000000056472
118
iter 9 energy = -38.6296139556 delta = 7.87122e-06
119
Total integration points = 46071
120
Integrated electron density error = -0.000000056463
121
iter 10 energy = -38.6296139557 delta = 2.50455e-06
122
Total integration points = 46071
123
Integrated electron density error = -0.000000056462
124
iter 11 energy = -38.6296139557 delta = 7.83581e-07
125
Total integration points = 46071
126
Integrated electron density error = -0.000000056461
127
iter 12 energy = -38.6296139557 delta = 2.43011e-07
128
Total integration points = 46071
129
Integrated electron density error = -0.000000056461
130
iter 13 energy = -38.6296139557 delta = 8.39016e-08
131
Total integration points = 46071
132
Integrated electron density error = -0.000000056461
133
iter 14 energy = -38.6296139557 delta = 2.99097e-08
135
<S^2>exact = 2.000000
138
total scf energy = -38.6296139557
140
SCF::compute: gradient accuracy = 1.0000000e-06
142
Initializing ShellExtent
145
ave nsh/cell = 1.4074
147
Total integration points = 46071
148
Integrated electron density error = -0.000000056562
150
1 C -0.0000000005 0.0000000045 -0.0419415381
151
2 H -0.0000000027 -0.0267599416 0.0209707713
152
3 H 0.0000000032 0.0267599371 0.0209707667
154
Value of the MolecularEnergy: -38.6296139557
157
Gradient of the MolecularEnergy:
161
Unrestricted Kohn-Sham (UKS) Parameters:
163
value_accuracy = 9.976211e-09 (1.000000e-08) (computed)
164
gradient_accuracy = 9.976211e-07 (1.000000e-06) (computed)
165
hessian_accuracy = 0.000000e+00 (1.000000e-04)
167
Molecular Coordinates:
168
IntMolecularCoor Parameters:
170
scale_bonds = 1.0000000000
171
scale_bends = 1.0000000000
172
scale_tors = 1.0000000000
173
scale_outs = 1.0000000000
174
symmetry_tolerance = 1.000000e-05
175
simple_tolerance = 1.000000e-03
176
coordinate_tolerance = 1.000000e-07
177
have_fixed_values = 0
178
max_update_steps = 100
179
max_update_disp = 0.500000
180
have_fixed_values = 0
182
Molecular formula: CH2
183
molecule<Molecule>: (
186
{ n atoms geometry }={
187
1 C [ 0.0000000000 0.0000000000 -0.1000000000]
188
2 H [ -0.0000000000 0.8570000000 0.5960000000]
189
3 H [ -0.0000000000 -0.8570000000 0.5960000000]
193
12.00000 1.00783 1.00783
196
STRE s1 1.10402 1 2 C-H
197
STRE s2 1.10402 1 3 C-H
199
BEND b1 101.83746 2 1 3 H-C-H
201
SymmMolecularCoor Parameters:
202
change_coordinates = no
203
transform_hessian = yes
204
max_kappa2 = 10.000000
211
Natural Population Analysis:
212
n atom charge ne(S) ne(P)
213
1 C 0.045652 3.261334 2.693013
214
2 H -0.022826 1.022826
215
3 H -0.022826 1.022826
219
density_reset_frequency = 10
220
level_shift = 0.250000
222
UnrestrictedSCF Parameters:
223
charge = 0.0000000000
230
Standard Density Functional: BPW91
233
Object of type SlaterXFunctional
235
Object of type Becke88XFunctional
237
Object of type PW91CFunctional
239
RadialAngularIntegrator:
240
Pruned fine grid employed
245
compute gradient: 2.01 2.50
247
one electron gradient: 0.00 0.01
248
overlap gradient: 0.01 0.00
249
two electron gradient: 2.00 2.49
258
integrate: 9.23 11.65
259
start thread: 0.01 0.00
260
stop thread: 0.00 0.00
267
start thread: 0.00 0.00
268
stop thread: 0.00 0.00
270
End Time: Sun Apr 7 06:18:00 2002