Based on reordered unscaled coordinates ! ! calculation = reordered G + 9<->12 switch: hf3c-94-2886-mp2.log ! Energy: -286114.3825869 ! 17 1 0 0 0 0.0000000 0.0000000 0.0000000 15.9949150 ! O5 2 1 0 0 1.2238060 0.0000000 0.0000000 12.0000000 3 2 1 0 1.5168677 124.9232903 0.0000000 12.0000000 4 3 2 1 1.4118995 115.0622519 -2.7951689 15.9949150 ! O4 5 2 3 4 1.1171645 114.2120280 177.6911075 1.0078250 6 3 2 1 1.1090512 106.7939284 122.5308404 1.0078250 7 3 2 1 1.1044660 107.4496120 -123.4826311 1.0078250 8 4 3 2 0.9911458 108.0035766 64.2037814 1.0078250 9 4 3 2 2.7907070 121.4959592 -42.9639514 15.9949150 ! O1 10 9 4 3 0.9816483 8.0245971 -79.4293581 1.0078250 11 9 10 4 0.9650027 105.0445902 123.8451521 1.0078250 12 9 4 3 2.8124036 84.2678696 90.0123748 15.9949150 ! O2 13 12 9 4 0.9803281 12.5493944 155.5699268 1.0078250 14 12 13 9 0.9697492 101.5211943 -50.2123945 1.0078250 15 12 9 4 2.7146756 89.4905035 20.0804831 15.9949150 ! O3 16 15 12 9 0.9917840 8.8137250 137.8082842 1.0078250 17 15 16 12 0.9650022 105.5993293 151.3980842 1.0078250 ! ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting NO OF PARAMETERS TO BE FITTED: 14 atom no., parameter no. 9 1 0 O1-O4 2.7907 atom no., parameter no. 12 1 0 O2-O1 2.8124 atom no., parameter no. 15 1 0 O3-O2 2.7147 atom no., parameter no. 9 2 0 O1-O4-C 121.50 atom no., parameter no. 12 2 0 O2-O1-C 84.27 atom no., parameter no. 15 2 0 O3-O2-O1 89.49 atom no., parameter no. FIX 9 3 0 O1-O4-C-C -42.96 atom no., parameter no. 12 3 0 O2-O1-O4-C 90.01 atom no., parameter no. 15 3 0 O3-O2-O1-O4 20.08 atom no., parameter no. FIX10 3 0 atom no., parameter no. FIX14 3 0 atom no., parameter no. FIX13 3 0 atom no., parameter no. FIX17 3 0 atom no., parameter no. FIX 4 3 0 ! !----------------------------------------------------------------------- ! Constants for the parent + the two single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 12 constant,species,value 1 1 1947.220010 parent constant,species,value 2 1 1338.574010 constant,species,value 3 1 1269.991990 constant,species,value 1 2 1893.844800 O1 constant,species,value 2 2 1323.054800 constant,species,value 3 2 1233.473800 constant,species,value 1 3 1931.356900 O2 constant,species,value 2 3 1302.224400 constant,species,value 3 3 1239.324140 constant,species,value 1 4 1886.659200 O3 constant,species,value 2 4 1326.549100 constant,species,value 3 4 1246.877600 ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 9 (previously 12) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 17.9991315 ! ! 18.O2 = atom 12 (previously 9) ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 17.9991315 ! ! 18.O3 = atom 15 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 15 4 17.9991315 ! -------------------------------------------------------------------------------