CH3CN_PES_CSC.txt The coefficients of the 12D expanded PES in constrained summation convention when the original coefficients of the 8D PES (DOI: 10.1021/jp0406114) are interpreted as constrained summation convention. 12 325 2 0 0 0 0 0 0 0 0 0 0 0 0.00698258377485529d0 0 2 0 0 0 0 0 0 0 0 0 0 0.00523295103779531d0 0 0 2 0 0 0 0 0 0 0 0 0 0.00321905085607521d0 0 0 0 2 0 0 0 0 0 0 0 0 0.00209591421626978d0 0 0 0 0 2 0 0 0 0 0 0 0 0.00717394985547123d0 0 0 0 0 0 2 0 0 0 0 0 0 0.00717394985547123d0 0 0 0 0 0 0 2 0 0 0 0 0 0.00338763526042735d0 0 0 0 0 0 0 0 2 0 0 0 0 0.00338763526042735d0 0 0 0 0 0 0 0 0 2 0 0 0 0.00241713585158939d0 0 0 0 0 0 0 0 0 0 2 0 0 0.00241713585158939d0 0 0 0 0 0 0 0 0 0 0 2 0 0.00082241851312325d0 0 0 0 0 0 0 0 0 0 0 0 2 0.00082241851312325d0 3 0 0 0 0 0 0 0 0 0 0 0 -0.00080191500448583d0 2 1 0 0 0 0 0 0 0 0 0 0 -0.00001602311230554d0 1 2 0 0 0 0 0 0 0 0 0 0 0.00000334131251869d0 1 0 2 0 0 0 0 0 0 0 0 0 -0.00001594717338466d0 1 0 1 1 0 0 0 0 0 0 0 0 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