file of table as displayed below.
table and restart with new file.
7 of 8 columns
Row#
Depiction of smiles
Name
LUMO
HOMO
IP
deltaH
dipole
polarizability
#1
003595-0000
-0.9947
-9.0310
9.2327
55.177
5.575
22.018
#2
009750-0000
-1.146
-9.246
9.246
54.766
5.674
21.713
#3
009876-0000
0.405
-8.496
8.496
18.484
1.518
22.176
#4
009880-0000
0.435
-8.637
8.637
16.763
2.571
22.120
#5
010014-0000
-0.460
-8.475
8.475
73.287
1.249
27.013
5 of 99 rows