ASFIT version 3b.XII.2004 _______________________________________________________________________________ Iodobenzene, v_30=1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5624.5705253210517184925 +- 0.0681226155158534963 B = 751.1138866308360775292 +- 0.0006916930314045543 C = 663.4228007449237338733 +- 0.0009868423372057290 DJ = 0.0000197227723148248 +- 0.0000000064284255520 DJK = 0.0001713549438611411 +- 0.0000000628758528906 DK = 0.0003780197874514606 +- 0.0001043583166245005 dJ = 0.0000025621187665288 +- 0.0000000075619399009 dK = 0.0001373378035510880 +- 0.0000004605571561591 Deviation of fit = 0.048798 Weighted deviation of fit = 0.975962 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1. 165 0 165 164 0 164 219324.2917 -0.0031 0.0500 2. 164 1 163 163 1 162 219316.7529 0.0015 0.0500 3. 163 2 161 162 2 160 219310.9900 -0.0223 0.0500 4. 162 3 159 161 3 158 219308.8948 -0.0129 0.0500 5. 160 5 155 159 5 154 219326.7323 -0.0109 0.0500 6. 159 6 153 158 6 152 219355.4706 -0.0114 0.0500 7.B 158 8 151 157 8 150 219407.2058 B 0.0217 0.0500 1.3E-05 219407.1452 8.B 158 7 151 157 7 150 219407.2058 B 0.0217 0.0500 1.3E-05 219407.2230 9. 157 9 149 156 9 148 219494.3728 0.0052 0.0500 10. 157 8 149 156 8 148 219495.5898 0.0174 0.0500 ! 11. 164 0 164 163 0 163 218002.2252 0.0028 0.0500 12. 163 1 162 162 1 161 217994.6962 0.0004 0.0500 13. 162 2 160 161 2 159 217988.9932 -0.0086 0.0500 14. 161 3 158 160 3 157 217986.9823 -0.0182 0.0500 15. 160 4 156 159 4 155 217991.2601 -0.0029 0.0500 16. 159 5 154 158 5 153 218005.4391 0.0021 0.0500 17. 158 6 152 157 6 151 218034.8675 -0.0164 0.0500 18.B 157 8 150 156 8 149 218087.8873 B 0.0370 0.0500 2.7E-05 218087.8029 19.B 157 7 150 156 7 149 218087.8873 B 0.0370 0.0500 2.7E-05 218087.8976 20. 156 9 148 155 9 147 218177.2524 0.0343 0.0500 21. 156 8 148 155 8 147 218178.6956 0.0270 0.0500 ! 22. 163 0 163 162 0 162 216680.1721 0.0798 0.0500 23. 162 1 161 161 1 160 216672.5866 0.0038 0.0500 24. 161 2 159 160 2 158 216666.9170 -0.0177 0.0500 25. 160 3 157 159 3 156 216665.0289 -0.0099 0.0500 26. 159 4 155 158 4 154 216669.4890 -0.0259 0.0500 27. 157 6 151 156 6 150 216714.2529 -0.0128 0.0500 28.B 156 8 149 155 8 148 216768.5777 B 0.0405 0.0500 2.7E-05 216768.4795 29.B 156 7 149 155 7 148 216768.5777 B 0.0405 0.0500 2.7E-05 216768.5950 30. 155 9 147 154 9 146 216860.1634 0.0099 0.0500 31. 155 8 147 154 8 146 216861.8438 -0.0548 0.0500 ! ! High K-1 tails ! 32. 119 10 109 118 10 108 173679.4475 -0.0320 0.0500 33. 120 9 111 119 9 110 173702.0169 0.0055 0.0500 ! 34. 121 11 111 120 11 110 173740.6937 0.0744 0.0500 35. 121 12 110 120 12 109 173656.2490 0.0239 0.0500 ! 36. 122 8 114 121 8 113 173784.0981 0.0493 0.0500 37.B 122 16 107 121 16 106 173897.2620 B 0.0180 0.0500 1.7E-05 173897.1820 38.B 122 16 106 121 16 105 173897.2620 B 0.0180 0.0500 1.7E-05 173897.3059 39. 122 19 103 121 19 102 173445.4891 -0.1305 0.0500 ! 40. 149 12 137 148 12 136 217122.3966 -0.0208 0.0500 41. 149 13 136 148 13 135 217168.6446 0.0413 0.0500 ! 42. 150 12 138 149 12 137 218444.9961 -0.0070 0.0500 43. 150 13 137 149 13 136 218730.5746 0.0283 0.0500 44. 150 14 136 149 14 135 216952.5482 0.0114 0.0500 ! 45. 151 13 139 150 13 138 216876.7167 0.0314 0.0500 46. 151 14 137 150 14 136 218564.2932 -0.0426 0.0500 47. 151 14 138 150 14 137 217065.5745 0.0160 0.0500 48. 151 15 136 150 15 135 217083.9356 -0.0114 0.0500 49. 151 16 136 150 16 135 216285.2362 -0.0301 0.0500 50. 151 16 135 150 16 134 216339.3489 0.0798 0.0500 ! 51. 152 10 142 151 10 141 216100.7529 0.0322 0.0500 52. 152 11 141 151 11 140 218354.3933 -0.1387 0.0500 53. 152 13 140 151 13 139 218271.4047 0.0527 0.0500 54. 152 14 139 151 14 138 218518.4508 0.0740 0.0500 55. 152 15 138 151 15 137 218220.2722 0.0495 0.0500 56. 152 12 141 151 12 140 217305.8098 0.0291 0.0500 57. 152 15 137 151 15 136 218617.5288 -0.0111 0.0500 58. 152 16 136 151 16 135 217825.9769 0.0109 0.0500 59. 152 17 135 151 17 134 217357.8809 0.0278 0.0500 60. 152 17 136 151 17 135 217349.6160 0.0090 0.0500 61. 152 18 135 151 18 134 217018.4132 0.0014 0.0500 62. 152 18 134 151 18 133 217019.2904 -0.0014 0.0500 63.B 152 19 134 151 19 133 216752.4131 B 0.0002 0.0500 1.2E-05 216752.3726 64.B 152 19 133 151 19 132 216752.4131 B 0.0002 0.0500 1.2E-05 216752.4531 65. 152 20 133 151 20 132 216534.2677 -0.0317 0.0500 66. 152 21 131 151 21 130 216352.0280 -0.0504 0.0500 67. 152 22 130 151 22 129 216197.4598 0.0220 0.0500 68. 152 23 129 151 23 128 216064.4740 -0.0740 0.0500 ! 69. 153 10 143 152 10 142 217386.9565 -0.0563 0.0500 70. 153 11 143 152 11 142 217207.0927 0.0291 0.0500 71. 153 12 142 152 12 141 218641.5157 0.0344 0.0500 72. 153 16 138 152 16 137 219238.7328 0.0192 0.0500 73. 153 16 137 152 16 136 219315.4285 0.0397 0.0500 74. 153 17 136 152 17 135 218827.4423 0.0110 0.0500 75. 153 17 137 152 17 136 218817.4061 -0.0064 0.0500 76. 153 18 135 152 18 134 218478.4366 -0.0878 0.0500 77.B 153 19 135 152 19 134 218204.5933 B -0.0207 0.0500 1.2E-05 218204.5634 78.B 153 19 134 152 19 133 218204.5933 B -0.0207 0.0500 1.2E-05 218204.6646 79. 153 20 134 152 20 133 217981.1582 -0.0227 0.0500 80. 153 20 133 152 20 132 217981.1582 -0.0309 0.0500 81. 153 21 132 152 21 131 217794.6983 -0.0207 0.0500 82. 153 23 130 152 23 129 217500.7170 -0.0896 0.0500 83. 153 24 129 152 24 128 217382.8400 -0.1008 0.0500 84. 153 30 123 152 30 122 216911.0235 -0.0298 0.0500 85. 153 31 122 152 31 121 216857.4724 -0.0354 0.0500 86. 153 33 120 152 33 119 216763.8204 -0.0102 0.0500 ! 87. 154 9 145 153 9 144 217028.0730 0.0035 0.0500 88. 154 10 145 153 10 144 217007.6151 0.0205 0.0500 89. 154 10 144 153 10 143 218676.1820 0.0462 0.0500 90. 154 11 144 153 11 143 218520.9946 0.0044 0.0500 91. 154 20 135 153 20 134 219428.6727 0.0680 0.0500 92. 154 20 134 153 20 133 219428.6727 0.0576 0.0500 93. 154 21 133 153 21 132 219237.8053 -0.0042 0.0500 94. 154 22 132 153 22 131 219076.1185 -0.0295 0.0500 95. 154 23 131 153 23 130 218937.2543 -0.1376 0.0500 96. 154 25 129 153 25 128 218711.4902 -0.1357 0.0500 97. 154 31 123 153 31 122 218280.9680 0.0130 0.0500 98. 154 33 121 153 33 120 218185.5084 0.0265 0.0500 99. 154 34 120 153 34 119 218143.5626 0.0943 0.0500 100. 154 35 119 153 35 118 218104.6714 0.0121 0.0500 101. 154 36 118 153 36 117 218068.7896 0.1100 0.0500 102. 154 39 115 153 39 114 217974.7367 0.0364 0.0500 ! 103. 155 10 146 154 10 145 218321.4317 0.0314 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.048798 97 Distinct lines in fit Sigma.w = 0.975962 89 Degrees of freedom A /MHz 5624.570(68) LJK /mHz 0.0 B /MHz 751.11388(69) LKKJ/mHz 0.0 C /MHz 663.42280(98) LK /mHz 0.0 DJ /kHz 0.0197227(64) lJ /mHz 0.0 DJK /kHz 0.171354(62) lJK /mHz 0.0 DK /kHz 0.37(10) lKJ /mHz 0.0 dJ /kHz 0.0025621(75) lK /mHz 0.0 dK /kHz 0.13733(46) 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 dJ dK A 1.0000 B 0.7968 1.0000 C -0.8928 -0.8503 1.0000 DJ -0.6215 -0.1343 0.5988 1.0000 DJK -0.3674 -0.4146 0.3972 0.0801 1.0000 DK 0.7271 0.3108 -0.4046 -0.4976 -0.2051 1.0000 dJ 0.7923 0.9577 -0.9398 -0.2990 -0.4293 0.2348 1.0000 dK 0.2109 0.4123 -0.3376 0.1933 -0.2212 0.2056 0.4274 1.0000 Mean value of |C.ij|, i.ne.j = 0.4629 Mean value of C.ij, i.ne.j = -0.0096 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 1 <0.15 * 1 <0.20 * 5 <0.25 ***** 1 <0.30 * 2 <0.35 ** 2 <0.40 ** 5 <0.45 ***** 1 <0.50 * 0 <0.55 1 <0.60 * 1 <0.65 * 0 <0.70 1 <0.75 * 2 <0.80 ** 0 <0.85 2 <0.90 ** 1 <0.95 * 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 32. 119 10 109 118 10 108 173679.4475 -0.0320 0.5027 mean of all values = 0.0815 WORST FITTING LINES (line number=(o-c)/error): 52= -2.8 95= -2.8 96= -2.7 39= -2.6 101= 2.2 83= -2.0 99= 1.9 _______________________________________________________________________________