SA D5: quartics from 0.948f scaled MP2/6-31G** harmonic force field ----------------------+++++------------------------------------------------------------- number of transitions: 10 number of constants : 8 -----++++++++++++++++++++++++++++++----------------------------------------------------- 1 3158.3528167890895019809 A Reduction-A, Representation-I.r 1 1456.7530786131594595645 B 1 997.1159530988153392173 C 0 0.0000342818000000000 DJ 0 0.0001487841000000000 DJK 0 0.0003194772000000000 DK 0 0.0000097230000000000 dJ 0 0.0001111161000000000 dK ---------------------------------------------------------------------------------------- J' K-1' K+1' J K-1 K+1 frequency error fit? blend Note +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ! ! a.R-type ! ! 4 0 4 3 0 3 9121.174000 0.002000 1 ! 5 1 5 4 1 4 10846.276800 0.002000 1 5 0 5 4 0 4 11093.750200 0.002000 1 5 1 4 4 1 3 12965.325500 0.002000 1 ! 6 0 6 5 0 5 13042.358300 0.002000 1 ! ! b.R-type ! 2 2 0 1 1 1 11012.982600 0.002000 1 2 2 1 1 1 0 10472.169400 0.002000 1 ! ! 4 1 4 3 0 3 9653.628800 0.002000 1 ! 5 0 5 4 1 4 10561.292800 0.002000 1 5 1 5 4 0 4 11378.739100 0.002000 1 +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ----------------------------------------------------------------------------------------