ASFIT version 29.V.2015 _______________________________________________________________________________ CH2I2, V3 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 22292.4671611890298663639 +- 0.0082157333753466073 B = 619.9682118510521604549 +- 0.0010235866465334482 C = 605.0276446782215771236 +- 0.0012032898314452945 DJ = 0.0000678721035664575 +- 0.0000000294731912372 DJK = -0.0064807334155167519 +- 0.0000017867073209744 DK = 0.3802691447088557553 +- 0.0001682578585821707 d1 = -0.0000028542914350803 +- 0.0000000226275942163 d2 = -0.0000000250000000000 HJ = 0.0000000000085955071 +- 0.0000000000009332521 HJK = 0.0000000003992860908 +- 0.0000000000852340350 HKJ = -0.0000004019463158170 +- 0.0000000151194133521 HK = 0.0000203735360932324 +- 0.0000012096265465717 Deviation of fit = 0.088233 Weighted deviation of fit = 0.882326 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 146 0 146 145 1 145 175812.6500 -0.2117 0.1000 /bR 2. 156 0 156 155 1 155 187955.4180 -0.1710 0.1000 3. 165 0 165 164 1 164 198805.3400 -0.0344 0.1000 4. 166 0 166 165 1 165 200007.0600 0.0308 0.1000 5. 167 0 167 166 1 166 201208.1500 0.1759 0.1000 6. 143 1 143 142 0 142 173608.3540 -0.0074 0.1000 /bR 7. 144 1 144 143 0 143 174774.7950 -0.0199 0.1000 8. 145 1 145 144 0 144 175942.0420 -0.0535 0.1000 9. 164 1 164 163 0 163 198234.2850 -0.0833 0.1000 10. 165 1 165 164 0 164 199411.7400 0.0323 0.1000 11. 166 1 166 165 0 165 200589.4200 0.1298 0.1000 12. 167 1 167 166 0 166 201767.1000 0.0035 0.1000 13. 50 6 45 49 5 44 299617.7750 0.0341 0.1000 /bR 14. 51 6 46 50 5 45 300846.4770 0.0605 0.1000 15. 52 6 47 51 5 46 302075.0520 0.0174 0.1000 16. 53 6 48 52 5 47 303303.6220 0.0332 0.1000 17. 55 6 50 54 5 49 305760.5170 0.0382 0.1000 18. 39 7 33 38 6 32 329324.4250 -0.2386 0.1000 /bR 19. 40 7 34 39 6 33 330554.8670 -0.2313 0.1000 20. 45 7 38 45 6 39 281583.5810 -0.1273 0.1000 /bQ 21. 46 7 39 46 6 40 281590.3520 -0.1045 0.1000 22. 47 7 40 47 6 41 281597.2230 -0.0855 0.1000 23. 49 7 42 49 6 43 281611.2580 -0.0547 0.1000 24. 50 7 43 50 6 44 281618.4170 -0.0422 0.1000 25. 51 7 44 51 6 45 281625.7200 0.0219 0.1000 26. 52 7 45 52 6 46 281633.0620 0.0355 0.1000 27. 53 7 46 53 6 47 281640.4580 0.0168 0.1000 28. 54 7 47 54 6 48 281647.9530 0.0137 0.1000 29. 55 7 48 55 6 49 281655.5380 0.0204 0.1000 30. 56 7 49 56 6 50 281663.1940 0.0212 0.1000 31. 57 7 50 57 6 51 281670.9240 0.0223 0.1000 32. 58 7 51 58 6 52 281678.7400 0.0389 0.1000 33. 59 7 52 59 6 53 281686.6220 0.0545 0.1000 34. 60 7 53 60 6 54 281694.5480 0.0504 0.1000 35. 61 7 54 61 6 55 281702.5130 0.0252 0.1000 36. 62 7 55 62 6 56 281710.5960 0.0613 0.1000 37. 63 7 56 63 6 57 281718.7000 0.0655 0.1000 38. 64 7 57 64 6 58 281726.8660 0.0822 0.1000 39. 65 7 58 65 6 59 281735.0230 0.0441 0.1000 40. 66 7 59 66 6 60 281743.2750 0.0592 0.1000 41. 50 8 42 50 7 43 324793.7420 -0.0312 0.1000 /bQ 42. 51 8 43 51 7 44 324802.7320 -0.0496 0.1000 43. 52 8 44 52 7 45 324811.7550 -0.1780 0.1000 44. 53 8 45 53 7 46 324821.2330 0.0075 0.1000 45. 54 8 46 54 7 47 324830.6450 -0.0122 0.1000 46. 55 8 47 55 7 48 324840.2300 0.0040 0.1000 47. 56 8 48 56 7 49 324849.9200 -0.0098 0.1000 48. 57 8 49 57 7 50 324859.7610 -0.0057 0.1000 49. 58 8 50 58 7 51 324869.7560 0.0215 0.1000 50. 59 8 51 59 7 52 324879.8540 0.0230 0.1000 51. 60 8 52 60 7 53 324890.0620 0.0079 0.1000 52. 61 8 53 61 7 54 324900.4550 0.0535 0.1000 53. 62 8 54 62 7 55 324910.9210 0.0500 0.1000 54. 63 8 55 63 7 56 324921.4790 0.0187 0.1000 55. 64 8 56 64 7 57 324932.2160 0.0489 0.1000 56. 65 8 57 65 7 58 324943.0510 0.0620 0.1000 57. 66 8 58 66 7 59 324954.0280 0.1044 0.1000 58. 67 8 59 67 7 60 324965.0230 0.0544 0.1000 59. 68 8 60 68 7 61 324976.1940 0.0726 0.1000 60. 69 8 61 69 7 62 324987.4460 0.0665 0.1000 61. 70 8 62 70 7 63 324998.7990 0.0585 0.1000 62. 71 8 63 71 7 64 325010.2700 0.0683 0.1000 63. 65 7 59 66 6 60 200921.9730 -0.0014 0.1000 /bP 64. 66 7 60 67 6 61 199707.7830 -0.0839 0.1000 65. 67 7 61 68 6 62 198493.9200 0.0278 0.1000 66. 100 8 93 101 7 94 201836.9590 -0.1211 0.1000 /bP 67. 101 8 94 102 7 95 200631.9010 -0.2341 0.1000 68. 51 9 43 52 8 44 304202.0050 -0.0612 0.1000 /bP 69. 52 9 44 53 8 45 302989.0480 -0.0234 0.1000 70. 56 9 48 57 8 49 298139.7930 0.0695 0.1000 71. 57 9 49 58 8 50 296928.0160 -0.0290 0.1000 72. 58 9 50 59 8 51 295716.6220 -0.0080 0.1000 73. 65 10 56 66 9 57 330284.1000 -0.0990 0.1000 /bP 74. 87 10 78 88 9 79 303791.5060 0.0712 0.1000 75. 89 10 80 90 9 81 301390.5480 0.1158 0.1000 76. 92 10 83 93 9 84 297791.3810 0.1249 0.1000 77. 94 10 84 95 9 87 295393.4770 0.1200 0.1000 78. 105 10 96 106 9 97 282227.0400 -0.0274 0.1000 79. 126 11 116 127 10 117 300329.2580 -0.0475 0.1000 /bP 80. 127 11 117 128 10 118 299145.2200 -0.0794 0.1000 81. 128 11 118 129 10 119 297961.6010 -0.0570 0.1000 82. 130 11 120 131 10 121 295595.3730 -0.0962 0.1000 83. 137 12 126 138 11 127 330391.7200 -0.0142 0.1000 /bP 84. 163 12 152 164 11 153 299970.3250 0.0340 0.1000 85. 164 12 153 165 11 154 298806.0370 0.0556 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.088233 85 Distinct lines in fit Sigma.w = 0.882326 74 Degrees of freedom A /MHz 22292.4671(82) LJK /mHz 0.0 B /MHz 619.9682(10) LKKJ/mHz 0.0 C /MHz 605.0276(12) LK /mHz 0.0 DJ /kHz 0.067872(29) l1 /mHz 0.0 DJK /kHz -6.4807(17) l2 /mHz 0.0 DK /kHz 380.26(16) l3 /mHz 0.0 d1 /kHz -0.002854(22) l4 /mHz 0.0 d2 /kHz -0.000025 PJ /microHz 0.0 HJ / Hz 0.00000859(93) PJJK /microHz 0.0 HJK / Hz 0.000399(85) PJK /microHz 0.0 HKJ / Hz -0.401(15) PKJ /microHz 0.0 HK / Hz 20.3(12) PKKJ /microHz 0.0 h1 / Hz 0.0 PK /microHz 0.0 h2 / Hz 0.0 p1 /microHz 0.0 h3 / Hz 0.0 p2 /microHz 0.0 LJ /mHz 0.0 p3 /microHz 0.0 LJJK/mHz 0.0 p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK d1 HJ A 1.0000 B -0.0590 1.0000 C -0.1440 -0.7834 1.0000 DJ -0.1285 -0.2068 0.6795 1.0000 DJK -0.2390 -0.4328 0.3769 0.3313 1.0000 DK 0.8689 0.0949 -0.2153 -0.2241 -0.6645 1.0000 d1 -0.0485 -0.9317 0.9408 0.4478 0.3809 -0.1416 1.0000 HJ -0.0667 -0.6705 0.9215 0.8528 0.4427 -0.2011 0.8364 1.0000 HJK 0.1893 -0.4409 0.6261 0.4901 -0.2661 0.3556 0.5949 0.6304 HKJ -0.3376 -0.1273 -0.0390 -0.0787 0.8234 -0.7034 0.0045 -0.0258 HK 0.6885 0.1099 -0.0877 -0.0806 -0.7628 0.9370 -0.0709 -0.0922 HJK HKJ HK HJK 1.0000 HKJ -0.7373 1.0000 HK 0.5704 -0.8941 1.0000 Mean value of |C.ij|, i.ne.j = 0.4199 Mean value of C.ij, i.ne.j = 0.0599 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 8 <0.10 ******** 5 <0.15 ***** 1 <0.20 * 5 <0.25 ***** 1 <0.30 * 2 <0.35 ** 3 <0.40 *** 4 <0.45 **** 1 <0.50 * 0 <0.55 2 <0.60 ** 2 <0.65 ** 4 <0.70 **** 2 <0.75 ** 2 <0.80 ** 2 <0.85 ** 3 <0.90 *** 4 <0.95 **** 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 83. 137 12 126 138 11 127 330391.7200 -0.0142 0.6964 1. 146 0 146 145 1 145 175812.6500 -0.2117 0.5952 73. 65 10 56 66 9 57 330284.1000 -0.0990 0.5268 85. 164 12 153 165 11 154 298806.0370 0.0556 0.5169 mean of all values = 0.1294 WORST FITTING LINES (line number=(o-c)/error): 18= -2.4 67= -2.3 19= -2.3 1= -2.1 43= -1.8 5= 1.8 2= -1.7 _______________________________________________________________________________