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Weird rotor scan troubleshooting
This is a special case where a ring flip is involved. The molecule is CC1([CH]CO)COO1.
The red rotor is the rotor being scanned, rotors in other colors are those being frozen. The strategy is proposed by the latest troubleshooting module. The 4-member-ring flipped during the previous scan, looks similar to this:
The output file I got is output.out.zip
The error got is
New curvilinear step not converged.
Error imposing constraints
Error termination via Lnk1e in /cm/shared/c3ddb/gaussian/09.d01/g09/l103.exe at Wed May 6 06:25:10 2020.
So it seems like ARC is over-constraining the molecule for its scan. But I cannot really tell how it is over-constrained. My guess is the ring is over-constrained but cannot tell why and how. Let me know your thoughts and I really appreciate your help. Thanks