Avo2 does not display optimized geometry from Gaussian output

[myoung]

I used Avo2 (v1.102.1 on MacOS Sequoia) to open a Gaussian .out file from a geometry optimization calculation. However, Avo2 retrieves the input geometry, not the optimized geometry. I noticed this when creating a Gaussian input file for a subsequent calculation. I confirmed using the Build → Atomic Coordinate Editor. Opening the .out file in Avo1 seemed to correctly display the optimized geometry. I was able to extract the optimized xyz molecule specification using Open Babel on the command line.

Bug or am I missing something.

Example file attached.

example.out (1.8 MB)

[ghutchis]

All the frames of the optimization are there. Go to the animation tool and you can go to the last (optimized) geometry.

I’m not sure why it’s setting the default to the first frame (and not the last), but I’ll look into it.

[myoung]

Well, thanks (red face here). I never knew about the animation tool. Choosing the last frame and then using the input generator yielded the desired (optimized) xyz specification.

Thanks for looking at this on a three-day weekend.

[ghutchis]

Yeah, it’s still a bug because it should default to showing the optimized geometry.

But there’s definitely a workaround because all the steps of the optimization are read (and graphed if you’re curious)

[myoung]

More cool stuff. Thanks for pointing that out.