Multiwfn forum

Dear,

first of all, I would like to thank for Multiwfn. Very nice program.

I successfully generated the LOL (pag 343 manual v3.6) practically following the steps of the example. I only change the plane for 1: XY, in my case.

I have three isomers with a difference between them, only in the position of one hydrogen. Two of the isomers I have in a very nice configuration, all the atoms are the same position and the hydrogen is in its due atom, which allows me to make a comparison very easy. The third isomer I found in the same XY plane, but I need to make a reflection about y or x-axis, and a rotation about the z-axis to have it in the same position as the others isomers.

I generated a new wfx from gaussian09 with the input in the same plane of the other isomers but I obtained the same. I tried the selection of 3 atoms in the plane XY instead of option 1:XY, but the molecules disappeared and the figures of all isomers appear in purple and black.

I need help getting a molecule, in the Multiwfn, in a specific orientation close to the others isomers to make an easy comparison of the results.

Regards, André