SA D3: quartics from 0.948f scaled MP2/6-31G** harmonic force field ----------------------+++++------------------------------------------------------------- number of transitions: 13 number of constants : 8 -----++++++++++++++++++++++++++++++----------------------------------------------------- 1 3109.3893027537314992514 A Reduction-A, Representation-I.r 1 1483.7212191009530215524 B 1 1004.6207182002164017831 C 0 0.0000371553000000000 DJ 0 0.0001400269000000000 DJK 0 0.0002673278000000000 DK 0 0.0000109379000000000 dJ 0 0.0001129053000000000 dK ---------------------------------------------------------------------------------------- J' K-1' K+1' J K-1 K+1 frequency error fit? blend Note +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ! ! a.R-type ! 4 1 4 3 1 3 8841.305900 0.002000 1 4 0 4 3 0 3 9189.541600 0.002000 1 4 1 3 3 1 2 10692.839500 0.002000 1 ! 5 1 5 4 1 4 10942.063800 0.002000 1 5 0 5 4 0 4 11167.762900 0.002000 1 5 1 4 4 1 3 13122.701900 0.002000 1 ! 5 2 4 4 2 3 12239.700000 0.002000 1 ! ! b.R-type ! 4 1 4 3 0 3 9652.775800 0.002000 1 4 2 3 3 1 2 14103.680500 0.002000 1 ! 5 0 5 4 1 4 10704.540500 0.002000 1 5 1 5 4 0 4 11405.289500 0.002000 1 ! 7 0 7 6 1 6 14993.421300 0.002000 1 7 1 7 6 0 6 15157.707500 0.002000 1 +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ----------------------------------------------------------------------------------------