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Re^4: A Problem with 2D PES scan


By the way, if you set both orig1 and orig2 to 0, the program sets both 1-2-3-4 and 2-3-4-5 torsions to 0, which causes SCF inconvergence due to very bad geometry (two chlorine atoms overlap). So, to successfully run you task, remove either orig1 or orig2 or both.
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