Anisole ! ! Using the chemical atom numbering in comments on substituted atoms ! CH from MP2+(MP2-HF)/4 and HCC from MP2/6-31G** ! 16 1 0 0 0 0.000000 0.000000 0.000000 1.0078250 2 1 0 0 1.080200 0.000000 0.000000 12.0000000 3 2 1 0 1.399 120.37 0.000000 12.0000000 4 3 2 1 1.390 120.41 180.000000 12.0000000 5 4 3 2 1.401 119.99 0.000000 12.0000000 6 2 3 4 1.3924 119.32 0.000000 12.0000000 7 6 2 3 1.3992 120.97 0.000000 12.0000000 8 5 4 3 1.372 115.12 180.000000 15.9949150 9 8 5 4 1.422 116.56 180.000000 12.0000000 10 4 5 7 1.080100 118.320000 180.000000 1.0078250 11 3 4 5 1.081000 119.430000 180.000000 1.0078250 12 7 5 8 1.078300 121.310000 0.000000 1.0078250 13 6 7 5 1.081200 118.990000 180.000000 1.0078250 14 9 8 5 1.090300 111.417000 61.145000 1.0078250 15 9 8 5 1.090300 111.417000 -61.145000 1.0078250 16 9 8 5 1.084200 105.600000 180.000000 1.0078250 ! NO OF PARAMETERS TO BE FITTED: 15 atom no., parameter no. 3 1 0 atom no., parameter no. 4 1 atom no., parameter no. 5 1 atom no., parameter no. 6 1 atom no., parameter no. 7 1 atom no., parameter no. 8 1 atom no., parameter no. 9 1 0 atom no., parameter no. 4 2 atom no., parameter no. 6 2 atom no., parameter no. 5 2 atom no., parameter no. 7 2 atom no., parameter no. 8 2 atom no., parameter no. 9 2 0 -410 0 0.0 Laurie FIX-6 2 7 0.01 10111213141516 ! ! NO OF CONSTANTS TO BE FITTED: 27 constant,species,value 1 1 5028.84414 parent constant,species,value 2 1 1569.364308 constant,species,value 3 1 1205.825614 constant,species,value 1 2 5026.2317 13C1 constant,species,value 2 2 1568.32286 constant,species,value 3 2 1205.06278 constant,species,value 1 3 4971.1629 13C2 constant,species,value 2 3 1569.39708 constant,species,value 3 3 1202.50055 constant,species,value 1 4 4941.3969 13C3 constant,species,value 2 4 1560.67180 constant,species,value 3 4 1195.63016 constant,species,value 1 5 5024.4815 13C4 constant,species,value 2 5 1544.89410 constant,species,value 3 5 1191.08279 constant,species,value 1 6 4978.7261 13C5 constant,species,value 2 6 1553.66125 constant,species,value 3 6 1193.67362 constant,species,value 1 7 4947.3917 13C6 constant,species,value 2 7 1568.44258 constant,species,value 3 7 1200.53915 constant,species,value 1 8 5020.6030 13C7 constant,species,value 2 8 1533.15639 constant,species,value 3 8 1183.87941 constant,species,value 1 9 4992.9009 18O constant,species,value 2 9 1539.14715 constant,species,value 3 9 1185.89779 ! ! 13C1 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 13.0033544 ! ! 13C2 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 7 4 13.0033544 ! ! 13C3 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 6 4 13.0033544 ! ! 13C4 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033544 ! ! 13C5 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 13.0033544 ! ! 13C6 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 13.0033544 ! ! 13C7 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 13.0033544 ! ! 18O ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 8 4 17.9991604