2
MPQC: Massively Parallel Quantum Chemistry
5
Machine: i686-pc-linux-gnu
7
Start Time: Sun Jan 9 18:37:38 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
IntCoorGen: generated 9 coordinates.
19
Forming optimization coordinates:
20
SymmMolecularCoor::form_variable_coordinates()
21
expected 6 coordinates
22
found 4 variable coordinates
23
found 0 constant coordinates
24
Reading file /home/cljanss/src/SC/lib/basis/6-31PPg.kv.
25
Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
27
CLSCF::init: total charge = 0
29
Starting from core Hamiltonian guess
31
Using symmetric orthogonalization.
33
Maximum orthogonalization residual = 2.16204
34
Minimum orthogonalization residual = 0.270539
38
CLSCF::init: total charge = 0
40
Projecting guess wavefunction into the present basis set
42
SCF::compute: energy accuracy = 1.0000000e-06
44
integral intermediate storage = 20487 bytes
45
integral cache = 31978937 bytes
46
nuclear repulsion energy = 11.9274502439
49
iter 1 energy = -55.2019607415 delta = 5.97534e-01
51
iter 2 energy = -55.4392428450 delta = 1.84249e-01
53
iter 3 energy = -55.4516791940 delta = 4.62186e-02
55
iter 4 energy = -55.4526444791 delta = 1.64315e-02
57
iter 5 energy = -55.4526850309 delta = 3.57988e-03
59
iter 6 energy = -55.4526875619 delta = 9.97984e-04
61
iter 7 energy = -55.4526875628 delta = 1.81651e-05
63
HOMO is 4 A' = -0.343041
64
LUMO is 5 A' = 0.628812
66
total scf energy = -55.4526875628
68
Projecting the guess density.
70
The number of electrons in the guess density = 10
71
Using symmetric orthogonalization.
73
Maximum orthogonalization residual = 6.35918
74
Minimum orthogonalization residual = 0.0120172
75
The number of electrons in the projected density = 9.98029
83
matrixkit = <ReplSCMatrixKit>
84
filename = basis1_nh3scf631ppgcs
85
restart_file = basis1_nh3scf631ppgcs.ckpt
97
SCF::compute: energy accuracy = 1.0000000e-08
99
integral intermediate storage = 45883 bytes
100
integral cache = 31950069 bytes
101
nuclear repulsion energy = 11.9274502439
104
iter 1 energy = -56.0817033594 delta = 1.76104e-01
106
iter 2 energy = -56.1572015031 delta = 2.95114e-02
108
iter 3 energy = -56.1668145833 delta = 9.70369e-03
110
iter 4 energy = -56.1687861884 delta = 4.33189e-03
112
iter 5 energy = -56.1692683252 delta = 2.82421e-03
114
iter 6 energy = -56.1692824902 delta = 5.00717e-04
116
iter 7 energy = -56.1692827610 delta = 6.81910e-05
118
iter 8 energy = -56.1692827878 delta = 2.45100e-05
120
iter 9 energy = -56.1692827901 delta = 7.57718e-06
122
iter 10 energy = -56.1692827902 delta = 1.58709e-06
124
iter 11 energy = -56.1692827902 delta = 8.31733e-08
126
HOMO is 4 A' = -0.415122
127
LUMO is 5 A' = 0.042307
129
total scf energy = -56.1692827902
131
SCF::compute: gradient accuracy = 1.0000000e-06
134
1 N 0.0062507056 0.0285411391 -0.0000000000
135
2 H -0.0063963091 -0.0101786685 0.0075778640
136
3 H -0.0063963091 -0.0101786685 -0.0075778640
137
4 H 0.0065419126 -0.0081838020 -0.0000000000
138
Value of the MolecularEnergy: -56.1692827902
141
Gradient of the MolecularEnergy:
148
value_accuracy = 7.691245e-09 (1.000000e-08) (computed)
149
gradient_accuracy = 7.691245e-07 (1.000000e-06) (computed)
150
hessian_accuracy = 0.000000e+00 (1.000000e-04)
152
Molecular Coordinates:
153
IntMolecularCoor Parameters:
155
scale_bonds = 1.0000000000
156
scale_bends = 1.0000000000
157
scale_tors = 1.0000000000
158
scale_outs = 1.0000000000
159
symmetry_tolerance = 1.000000e-05
160
simple_tolerance = 1.000000e-03
161
coordinate_tolerance = 1.000000e-07
162
have_fixed_values = 0
163
max_update_steps = 100
164
max_update_disp = 0.500000
165
have_fixed_values = 0
167
Molecular formula: H3N
168
molecule<Molecule>: (
171
{ n atoms geometry }={
172
1 N [ 0.0000000000 0.2523658570 0.0000000000]
173
2 H [ -0.4861505130 -0.0841219570 0.8247168660]
174
3 H [ -0.4861505130 -0.0841219570 -0.8247168660]
175
4 H [ 0.9523010250 -0.0841219570 0.0000000000]
179
14.00307 1.00783 1.00783 1.00783
182
STRE s1 1.01475 1 2 N-H
183
STRE s2 1.01475 1 3 N-H
184
STRE s3 1.01000 1 4 N-H
186
BEND b1 108.72635 2 1 3 H-N-H
187
BEND b2 109.95245 2 1 4 H-N-H
188
BEND b3 109.95245 3 1 4 H-N-H
190
OUT o1 54.75160 2 1 3 4 H-N-H-H
191
OUT o2 -54.75160 3 1 2 4 H-N-H-H
192
OUT o3 54.14939 4 1 2 3 H-N-H-H
194
SymmMolecularCoor Parameters:
195
change_coordinates = no
196
transform_hessian = yes
197
max_kappa2 = 10.000000
204
Natural Population Analysis:
205
n atom charge ne(S) ne(P)
206
1 N -1.139542 3.490396 4.649145
207
2 H 0.379602 0.620398
208
3 H 0.379602 0.620398
209
4 H 0.380337 0.619663
213
density_reset_frequency = 10
214
level_shift = 0.000000
217
charge = 0.0000000000
221
The following keywords in "basis1_nh3scf631ppgcs.in" were ignored:
222
mpqc:mole:guess_wavefunction:multiplicity
223
mpqc:mole:multiplicity
229
compute gradient: 0.07 0.07
231
one electron gradient: 0.01 0.01
232
overlap gradient: 0.00 0.00
233
two electron gradient: 0.06 0.06
234
contribution: 0.05 0.05
235
start thread: 0.05 0.05
236
stop thread: 0.00 0.00
245
start thread: 0.04 0.05
246
stop thread: 0.00 0.00
248
local data: 0.00 0.00
260
start thread: 0.01 0.00
261
stop thread: 0.00 0.00
263
local data: 0.00 0.00
268
End Time: Sun Jan 9 18:37:39 2005