That sounds like fun, what did you do to get it to read? Every time I have installed avogadro 1.98 i get different errors, first it was about not being able to locate the file openbabel-3.dll which seemed weird, but then I manually installed openbabel and it gave this error
Oh, it’s a bug in reading the MO. Basically, Orca outputs pz, px, py, and Avogadro expects px, py, pz … and it’s crashing when doing the reordering.
Do you have a screenshot of the exact error message? I think the openbabel-3.dll on Windows doesn’t get the path set up quite right and I’ve been trying to track that one down. (There was a similar problem on Mac.)
Is that the output from Ru-CN-Ru-Attempt2Real.out or is it from Ru-CN-Ru-Optimized.out? The file Attempt2Real is the one with the funky geometry read from Avogadro 1. I’ve included an image of the readout of Attempt2Real.
The new build worked a treat, but the structure is still botched. I am going to assume that it is a problem with the ORCA optimization cycles, I’ll check some more literature and see if there is something I can do.