ASFIT version 29.V.2015 _______________________________________________________________________________ Trichloroethyelene, 37Cl 35Cl C=C 37Cl H _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3792.6468431324856283027 +- 0.0852183467922819349 B = 1487.3496410668540193001 +- 0.0152232745184317855 C = 1067.6135803926192693325 +- 0.0004057557240565764 DJ = 0.0000908662583361635 +- 0.0000000315581370728 DJK = 0.0011944145757336857 +- 0.0000019755102620264 DK = 0.0014753706680961749 +- 0.0000248498700943889 dJ = 0.0000206600000000000 dK = 0.0006359000000000000 Deviation of fit = 0.040619 Weighted deviation of fit = 0.812389 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 76 1 76 75 0 75 163258.1700 0.0174 0.0500 2. 75 2 74 74 1 73 163261.9800 0.0352 0.0500 3. 74 3 72 73 2 71 163266.6000 0.0280 0.0500 4. 73 4 70 72 3 69 163273.2190 -0.0393 0.0500 5. 72 5 68 71 4 67 163283.7060 0.0500 0.0500 6. 71 6 66 70 5 65 163300.0400 0.0149 0.0500 7. 70 7 64 69 6 63 163325.5030 -0.0030 0.0500 8. 69 8 62 68 7 61 163364.5600 0.0047 0.0500 9. 68 9 60 67 8 59 163423.6530 -0.0175 0.0500 10. 67 10 58 66 9 57 163512.6760 0.0039 0.0500 11. 65 12 54 64 11 53 163855.7410 -0.0576 0.0500 12. 77 1 77 76 0 76 165389.8580 0.0037 0.0500 13. 76 2 75 75 1 74 165393.5220 -0.1052 0.0500 14. 75 3 73 74 2 72 165398.1350 -0.0567 0.0500 15. 74 4 71 73 3 70 165404.6750 -0.0566 0.0500 16. 73 5 69 72 4 68 165414.8460 0.0079 0.0500 17. 71 7 65 70 6 64 165455.2650 0.0261 0.0500 18. 70 8 63 69 7 62 165492.7720 0.0270 0.0500 19. 69 9 61 68 8 60 165549.2660 -0.0332 0.0500 20. 78 1 78 77 0 77 167521.4450 -0.0188 0.0500 21. 77 2 76 76 1 75 167525.2010 -0.0170 0.0500 22. 76 3 74 75 2 73 167529.7420 0.0200 0.0500 23. 75 4 72 74 3 71 167536.1480 0.0266 0.0500 24. 74 5 70 73 4 69 167545.9800 0.0306 0.0500 25. 73 6 68 72 5 67 167561.3140 0.0317 0.0500 26. 72 7 66 71 6 65 167584.9930 0.0186 0.0500 27. 71 8 64 70 7 63 167621.0290 0.0033 0.0500 28. 70 9 62 69 8 61 167675.1870 0.0063 0.0500 29. 69 10 60 68 9 59 167755.9600 0.0005 0.0500 30. 68 11 58 67 10 57 167876.5710 -0.0067 0.0500 31. 86 1 86 85 0 85 184570.8380 -0.0438 0.0500 32. 84 3 82 83 2 81 184578.6280 0.0394 0.0500 33. 83 4 80 82 3 79 184584.0930 0.0577 0.0500 34. 82 5 78 81 4 77 184592.0470 0.0379 0.0500 35. 81 6 76 80 5 75 184604.0510 0.0148 0.0500 36. 79 8 72 78 7 71 184649.0040 -0.0256 0.0500 37. 78 9 70 77 8 69 184688.4520 0.0282 0.0500 38. 77 10 68 76 9 67 184745.4580 -0.0510 0.0500 39. 75 12 64 74 11 63 184946.2810 0.0394 0.0500 40. 94 2 93 93 1 92 203747.0570 -0.0241 0.0500 41. 93 3 91 92 2 90 203750.8720 0.0751 0.0500 42. 92 4 89 91 3 88 203755.4430 0.0072 0.0500 43. 91 5 87 90 4 86 203761.8970 0.0075 0.0500 44. 90 6 85 89 5 84 203771.2440 -0.0463 0.0500 45. 89 7 83 88 6 82 203785.0970 0.0072 0.0500 46. 88 8 81 87 7 80 203805.1620 -0.0059 0.0500 47. 87 9 79 86 8 78 203833.9040 -0.0875 0.0500 48. 86 10 77 85 9 76 203874.8150 -0.0326 0.0500 49. 85 11 75 84 10 74 203932.2050 0.0048 0.0500 50. 84 12 73 83 11 72 204012.1990 -0.0572 0.0500 51. 83 13 71 82 12 70 204123.9400 0.0323 0.0500 52. 82 14 69 81 13 68 204280.4870 0.0760 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.040619 52 Distinct lines in fit Sigma.w = 0.812389 46 Degrees of freedom A /MHz 3792.646(85) LJK /mHz 0.0 B /MHz 1487.349(15) LKKJ/mHz 0.0 C /MHz 1067.61358(40) LK /mHz 0.0 DJ /kHz 0.090866(31) lJ /mHz 0.0 DJK /kHz 1.1944(19) lJK /mHz 0.0 DK /kHz 1.475(24) lKJ /mHz 0.0 dJ /kHz 0.02066 lK /mHz 0.0 dK /kHz 0.6359 PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz 0.0 PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.0 pJJK /microHz 0.0 LJ /mHz 0.0 pJK /microHz 0.0 LJJK/mHz 0.0 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK A 1.0000 B -0.9786 1.0000 C 0.2963 -0.4518 1.0000 DJ 0.4021 -0.5431 0.9592 1.0000 DJK -0.7235 0.8170 -0.6473 -0.7892 1.0000 DK 0.8093 -0.7529 0.1051 0.3061 -0.7211 1.0000 Mean value of |C.ij|, i.ne.j = 0.6202 Mean value of C.ij, i.ne.j = -0.1275 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 11. 65 12 54 64 11 53 163855.7410 -0.0576 0.7488 mean of all values = 0.1154 WORST FITTING LINES (line number=(o-c)/error): 13= -2.1 47= -1.7 52= 1.5 41= 1.5 33= 1.2 11= -1.2 50= -1.1 _______________________________________________________________________________