SA CH18O: quartics from 0.948f scaled MP2/6-31G** harmonic force field ----------------------+++++------------------------------------------------------------- number of transitions: 41 number of constants : 8 -----++++++++++++++++++++++++++++++----------------------------------------------------- 1 3211.7972930448927399993 A Reduction-A, Representation-I.r 1 1434.5109154048304844764 B 1 991.7942321448549591878 C 0 0.0000359298000000000 DJ 0 0.0001564342000000000 DJK 0 0.0003217733000000000 DK 0 0.0000100788000000000 dJ 0 0.0001186398000000000 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 9070.824400 0.003000 1 4 1 4 3 1 3 8694.082800 0.003000 1 4 1 3 3 1 2 10420.045200 0.003000 1 ! 5 1 5 4 1 4 10774.578600 0.003000 1 ! ! b.R-type ! 2 2 0 1 1 1 11142.781700 0.003000 1 ! 3 2 2 2 1 1 12610.754200 0.003000 1 ! 4 1 4 3 0 3 9674.472600 0.003000 1 ! ! H.Jones, R.F.Curl, Jr., J.Mol.Spectrosc. 42,65-74(1972) ! 11 2 9 10 2 8 27350.000000 0.150000 1 11 3 8 10 3 7 29004.300000 0.150000 1 11 4 8 10 4 7 27314.290000 0.150000 1 11 5 7 10 5 6 27435.010000 0.150000 1 11 5 6 10 5 5 27645.380000 0.150000 1 11 6 6 10 6 5 27291.920000 0.150000 1 11 6 5 10 6 4 27306.900000 0.150000 1 11 7 5 10 7 4 27167.050000 0.150000 1 11 8 4 10 8 3 27084.560000 0.150000 1 11 9 3 10 9 2 27028.820000 0.150000 1 ! 12 1 11 11 1 10 26837.780000 0.150000 1 12 2 11 11 2 10 26770.500000 0.150000 1 12 2 10 11 2 9 29222.980000 0.150000 1 12 3 10 11 3 9 28566.200000 0.150000 1 12 4 9 11 4 8 29707.360000 0.150000 1 12 4 8 11 4 7 31532.400000 0.150000 1 12 6 6 11 6 5 29906.450000 0.150000 1 12 6 7 11 6 6 29865.800000 0.150000 1 12 7 6 11 7 5 29709.100000 0.150000 1 12 8 4 11 8 3 29601.250000 0.150000 1 12 9 3 11 9 2 29528.650000 0.150000 1 ! 13 0 13 12 0 12 26779.520000 0.150000 1 13 1 12 12 1 11 28798.750000 0.150000 1 13 2 11 12 2 10 31074.650000 0.150000 1 13 2 12 12 2 11 28764.920000 0.150000 1 ! 14 0 14 13 0 13 28762.900000 0.150000 1 14 2 13 13 2 12 30752.940000 0.150000 1 14 2 12 13 2 11 32949.980000 0.150000 1 ! 15 0 15 14 0 14 30746.130000 0.150000 1 15 1 14 14 1 13 32745.380000 0.150000 1 15 2 14 14 2 13 32737.720000 0.150000 1 ! 16 0 16 15 0 15 32729.620000 0.150000 1 17 0 17 16 0 16 34713.000000 0.150000 1 ! 18 0 18 17 0 17 36696.380000 0.150000 1 +++++-----+++++-----+++++-----++++++++++++++++++++---------------+++++----------++++++++ ----------------------------------------------------------------------------------------