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Gordon
gordon.driver@abo.fi

I have a compound CF3(CF2)7CH2COOH which I am having problems with in terms of geometry optimisation.  I am using MP2 6-311+G(d,p) level of theory, and am correcting with vibrational frequencies.  For some reason, this run always stops, without any other indication than "EXECUTION OF FIREFLY TERMINATED ABNORMALLY...".

I initially optimse the "hand drawn" structure using a forcefield (MMFF94, 100 iterations, steepest decent etc) in Avogadro, export as an .xyz file, and import to GabEdit to construct the input file.  I have tried changing the optTol = 1 E-5 to optTol = 5 E-4 without any improvement.  This is a typical method for me, and in general I do not encounter problems, and definitely never like this.

I've attached the .inp and .out files here, in case anyone might have some insight as to why this problem is occurring.

Cheers,
Gordon

This message contains the 2054 kb attachment [ perfH 2.zip ] Input and output files perfH