DCP: MP2/aug-cc-pVDZ alphas and CCSD(T)/aug-pVTZ hydrogens ! ! 14 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0 2 1 0 0 1.0000000 0.0000000 0.0000000 0.0 3 2 1 0 2.0000000 90.0000000 0.0000000 0.0 4 2 1 3 1.0000800 90.0000000 0.0000000 12. 5 4 2 1 1.8 54.0 90.0000000 34.9688527 6 4 2 1 1.8 54.0 -90.0 34.9688527 7 4 3 1 1.51 56.9 0.000000 12. 8 4 3 1 1.51 56.9 180.00000 12. 9 7 4 8 1.08978 109.246 59.872 1.0078250 10 7 4 8 1.08753 110.432 180.000000 1.0078250 11 7 4 8 1.08978 109.246 -59.872 1.0078250 12 8 4 7 1.08978 109.246 59.872 1.0078250 13 8 4 7 1.08753 110.432 -180.000000 1.0078250 14 8 4 7 1.08978 109.246 -59.872 1.0078250 ! !----------------------------------------------------------------------- ! Parameters for r_0, r_m^1, or r_e^SE geometry !----------------------------------------------------------------------- ! NO OF PARAMETERS TO BE FITTED: 4 atom no., parameter no. 5 1 1 R(C4-Cl5) 6 R(C4-Cl6) atom no., parameter no. 7 1 1 R(C4-C7) 8 R(C4-C8) atom no., parameter no. 5 2 1 A(Cl5-C3-2) 6 A(Cl6-C3-2) atom no., parameter no. 7 2 1 A(C7-C4-3) 8 A(C8-C4-3) !atom no., parameter no. FIX-4 1 0 !atom no., parameter no. FIX-4 2 0 !atom no., parameter no. FIX-4 3 0 ! !----------------------------------------------------------------------- ! rotational constants, A-reduction !----------------------------------------------------------------------- ! ! A,B,C for the central 13C and double 13C_methyl from ! Takeo et al., JMolStruct 352/353 (1995) 267-272 have been corrected ! to current Hamiltonian using the differences for the parent: ! delta = Obs_current + obs_Takeo ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 18 constant,species,value 1 1 3660.688796 37.49655113 parent alphas Be-B^A from MP2/aug-cc-pVDZ constant,species,value 2 1 2457.869173 13.97355964 constant,species,value 3 1 2158.297642 14.11295776 constant,species,value 1 2 3499.779796 35.40432712 2(13C_metyl) [13C w obu gr. metylowych] constant,species,value 2 2 2419.796173 13.82516747 constant,species,value 3 2 2129.971642 13.94187152 constant,species,value 1 3 3656.321796 37.08975251 13C_cent constant,species,value 2 3 2458.138173 13.70646088 constant,species,value 3 3 2156.869420 13.89372652 constant,species,value 1 4 3641.284204 37.25979811 37Cl [37Cl_4 lub 37Cl_5] constant,species,value 2 4 2408.886034 13.55671813 constant,species,value 3 4 2113.886499 13.71824341 constant,species,value 1 5 3620.41765 37.02279854 2(37Cl) [Cl4 i Cl5] constant,species,value 2 5 2361.19625 13.14314567 constant,species,value 3 5 2070.24263 13.33192690 constant,species,value 1 6 3578.43997 36.42091133 13C_methyl constant,species,value 2 6 2439.9161 13.90618149 constant,species,value 3 6 2143.11135 14.02032545 ! ! 2x(13C_methyl) ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 7 4 13.0033548378 atom no.,parameter no.,value 8 4 13.0033548378 ! ! 13C_central ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 13.0033548378 ! ! 37Cl ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 36.96590259 ! ! 2x(37Cl) ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 5 4 36.96590259 atom no.,parameter no.,value 6 4 36.96590259 ! ! 13C_methyl (single) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 7 4 13.0033548378 ----------------------------------------------------------------------- -----------------------------------------------------------------------