CAMPHOR, standard bond type declaration starting at the oxygen ! ! CH bonds from [MP2+(1/4)(MP2-HF)]/6-31G** rounded to nearest 0.001A ! 27 1 0 0 0 0.0 .000000 .000000 15.99491500 2 1 0 0 1.22551 .000000 .000000 12. 3 2 1 0 1.52741 126.634 .000000 12. 4 2 1 3 1.53599 126.648 -179.703000 12. 5 3 2 1 1.51301 113.903 16.919000 12. 6 4 2 5 1.53789 101.432 -13.656000 12. 7 3 2 1 1.55726 100.279 145.912000 12. 8 3 2 4 1.55586 103.308 70.849000 12. 9 6 4 2 1.54235 106.544 -72.288000 12. 10 7 3 5 1.52975 114.152 -63.350 12. 11 7 3 5 1.53287 112.976 60.464 12. 12 5 3 7 1.091 109.923 -175.885 1.007825 13 5 3 7 1.092 111.058 -57.139 1.007825 14 5 3 7 1.091 111.020 63.929 1.007825 15 6 7 3 1.094 114.822 179.918 1.007825 16 4 2 1 1.093 109.684 -60.094 1.007825 17 4 2 1 1.093 110.784 58.298 1.007825 18 9 8 3 1.092 111.577 -117.360 1.007825 19 9 8 3 1.092 112.432 122.331 1.007825 20 8 9 6 1.093 112.976 -118.360 1.007825 21 8 9 6 1.093 111.963 120.812 1.007825 22 10 7 3 1.093 109.716 -172.169 1.007825 23 10 7 3 1.092 110.291 69.501 1.007825 24 10 7 3 1.089 113.430 -51.530 1.007825 25 11 7 3 1.092 110.113 -73.539 1.007825 26 11 7 3 1.091 110.221 167.908 1.007825 27 11 7 3 1.091 113.378 46.667 1.007825 ! ! Parameters in order of tabulation ! NO OF PARAMETERS TO BE FITTED: 26 atom no., parameter no. 3 1 0 1.537630 C1.C2 atom no., parameter no. 8 1 0 1.556036 C1.C6 atom no., parameter no. 7 1 0 1.542935 C1.C7 atom no., parameter no. 5 1 0 1.522209 C1.C10 atom no., parameter no. 4 1 0 1.529923 C2.C3 atom no., parameter no. 2 1 0 1.211849 C2.O atom no., parameter no. 6 1 0 1.545282 C3.C4 atom no., parameter no. 9 1 0 1.547093 C4.C5 atom no., parameter no. 11 1 0 1.541816 C7.C8 atom no., parameter no. 10 1 0 1.533786 C7.C9 atom no., parameter no. 8 2 0 102.621310 C2.C1.C6 atom no., parameter no. 7 2 0 100.567276 C2.C1.C7 atom no., parameter no. 5 2 0 113.561682 C2.C1.C10 atom no., parameter no. 3 2 1 126.803 C1.C2.O 4 atom no., parameter no. 6 2 0 101.590772 C2.C3.C4 atom no., parameter no. 9 2 0 106.472476 C3.C4.C5 atom no., parameter no. 11 2 0 113.187428 C1.C7.C8 atom no., parameter no. 10 2 0 114.085431 C1.C7.C9 atom no., parameter no. FIX 4 3 0 -180.000000 C3.C2.O.C1 atom no., parameter no. 5 3 0 16.284149 C10.C1.C2.O atom no., parameter no. 6 3 0 -13.417606 C4.C3.C2.C10 atom no., parameter no. 7 3 0 145.661928 C7.C1.C2.O atom no., parameter no. 8 3 0 71.749794 C6.C1.C2.C3 atom no., parameter no. 9 3 0 -72.348065 C5.C4.C3.C2 atom no., parameter no. 10 3 0 -62.949066 C9.C7.C1.C10 atom no., parameter no. 11 3 0 60.391282 C8.C7.C1.C10 ! !----------------------------------------------------------------------- ! ! Constants for the parent and for all ten singly substituted 13C ! isotopomers + 18O ! !----------------------------------------------------------------------- NO OF CONSTANTS TO BE FITTED: 36 constant,species,value 1 1 1446.96873 parent constant,species,value 2 1 1183.367167 constant,species,value 3 1 1097.101037 constant,species,value 1 2 1444.7020 5.C GAMESS constant,species,value 2 2 1182.39433 constant,species,value 3 2 1096.42637 constant,species,value 1 3 1445.8530 6.C GAMESS constant,species,value 2 3 1180.46592 constant,species,value 3 3 1094.81120 constant,species,value 1 4 1446.6974 7.C GAMESS constant,species,value 2 4 1177.98790 constant,species,value 3 4 1092.57079 constant,species,value 1 5 1439.4471 10.C GAMESS constant,species,value 2 5 1180.99896 constant,species,value 3 5 1092.42314 constant,species,value 1 6 1434.5741 16.C GAMESS constant,species,value 2 6 1176.06982 constant,species,value 3 6 1096.21741 constant,species,value 1 7 1435.8584 9.C GAMESS constant,species,value 2 7 1178.83914 constant,species,value 3 7 1091.70696 constant,species,value 1 8 1431.9187 17.C GAMESS constant,species,value 2 8 1179.95190 constant,species,value 3 8 1088.51886 constant,species,value 1 9 1429.7548 13.C GAMESS constant,species,value 2 9 1173.91628 constant,species,value 3 9 1092.45253 constant,species,value 110 1427.7085 1.C GAMESS constant,species,value 210 1179.44550 constant,species,value 310 1087.85860 constant,species,value 111 1445.2040 12.C GAMESS constant,species,value 211 1168.66524 constant,species,value 311 1083.55456 constant,species,value 112 1446.2535 18.O constant,species,value 212 1148.66676 constant,species,value 312 1067.25809 ! ! 5.C GAMESS = 3.C STF = 1.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 13.0033548378 ! ! 6.C GAMESS = 7.C STF = 7.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 7 4 13.0033548378 ! ! 7.C GAMESS = 2.C STF = 2.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033548378 ! ! 10.C GAMESS = 6.C STF = 4.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 6 4 13.0033548378 ! ! 16.C GAMESS = 8.C STF = 6.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 8 4 13.0033548378 ! ! 9.C GAMESS = 4.C STF = 3.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 13.0033548378 ! ! 17.C GAMESS = 9.C STF = 5.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 13.0033548378 ! ! 13.C GAMESS =11.C STF = 8.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 11 4 13.0033548378 ! ! 1.C GAMESS = 5.C STF =10.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 13.0033548378 ! ! 12.C GAMESS =10.C STF = 9.C IUPAC ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 10 4 13.0033548378 ! ! 18.O = atom 1 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 17.9991315 -------------------------------------------------------------------------------