Hello all,

I am using interaction energy calculation script to find out the interaction of Ibuprofen molecule with Iron or any other metal supercell.

Based on script requirement I have created xtd file to run the script and in that Set1 is Ibuprofen and Set2 is Supercell.
However, I am getting an error message of  "The index value 1 is out of range (function/property "Sets") at -e line 117"

What could be the issue? 
The script file is attached herewith. 

Thank You,