ASFIT version 29.V.2015 _______________________________________________________________________________ CH2I2, V1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 22120.1825249297580739949 +- 0.0080487747684560990 B = 620.3721408106252965808 +- 0.0014022236621689264 C = 605.5305669897519464939 +- 0.0015879811610232727 DJ = 0.0000684448592869068 +- 0.0000000312161916719 DJK = -0.0064576614116048526 +- 0.0000014355069985695 DK = 0.3639613268231447485 +- 0.0001486509691941885 d1 = -0.0000029047513455351 +- 0.0000000295534107559 d2 = -0.0000000250000000000 HJ = 0.0000000000079444335 +- 0.0000000000010558836 HJK = 0.0000000001659204346 +- 0.0000000000799200193 HKJ = -0.0000003501556197967 +- 0.0000000109493577101 HK = 0.0000160926337946651 +- 0.0000009443296504651 Deviation of fit = 0.105461 Weighted deviation of fit = 1.054610 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 146 0 146 145 1 145 175955.8330 -0.2134 0.1000 /bR 2. 156 0 156 155 1 155 188104.9380 -0.2167 0.1000 3. 164 0 164 163 1 163 197758.0450 0.0153 0.1000 4. 165 0 165 164 1 164 198961.0780 -0.0327 0.1000 5. 166 0 166 165 1 165 200163.5700 0.1019 0.1000 6. 167 0 167 166 1 166 201365.3000 0.1817 0.1000 7. 145 1 145 144 0 144 176070.3450 0.0414 0.1000 /bR 8. 155 1 155 154 0 154 187791.8590 -0.1258 0.1000 9. 164 1 164 163 0 163 198382.4800 -0.1648 0.1000 10. 165 1 165 164 0 164 199561.0550 0.1017 0.1000 11. 166 1 166 165 0 165 200739.6490 0.1515 0.1000 12. 167 1 167 166 0 166 201918.2290 -0.0293 0.1000 13. 42 6 37 41 5 36 287935.1310 -0.0902 0.1000 /bR 14. 53 6 48 52 5 47 301461.5480 0.1150 0.1000 15. 58 6 53 57 5 52 307607.2640 -0.1026 0.1000 16. 59 6 54 58 5 53 308836.4430 0.1780 0.1000 17. 69 6 64 68 5 63 321117.7500 -0.0766 0.1000 18. 70 6 65 69 5 64 322344.9610 -0.1099 0.1000 19. 41 7 35 40 6 34 329594.1480 -0.1253 0.1000 /bR 20. 42 7 36 41 6 35 330825.5730 -0.1314 0.1000 21. 42 7 36 41 6 35 330825.5730 -0.1314 0.1000 22. 46 7 39 46 6 40 279361.9960 -0.1052 0.1000 /bQ 23. 47 7 40 47 6 41 279368.8320 -0.1027 0.1000 24. 48 7 41 48 6 42 279375.8040 -0.0650 0.1000 25. 49 7 42 49 6 43 279382.8460 -0.0552 0.1000 26. 50 7 43 50 6 44 279390.0060 -0.0227 0.1000 27. 51 7 44 51 6 45 279397.2220 -0.0263 0.1000 28. 52 7 45 52 6 46 279404.5610 0.0037 0.1000 29. 53 7 46 53 6 47 279411.9570 0.0045 0.1000 30. 54 7 47 54 6 48 279419.4580 0.0270 0.1000 31. 55 7 48 55 6 49 279427.0040 0.0145 0.1000 32. 56 7 49 56 6 50 279434.6690 0.0442 0.1000 33. 57 7 50 57 6 51 279442.4100 0.0761 0.1000 34. 58 7 51 58 6 52 279450.2130 0.0997 0.1000 35. 59 7 52 59 6 53 279458.0430 0.0833 0.1000 36. 60 7 53 60 6 54 279465.9520 0.0823 0.1000 37. 61 7 54 61 6 55 279473.9450 0.1052 0.1000 38. 62 7 55 62 6 56 279481.9710 0.1044 0.1000 39. 63 7 56 63 6 57 279490.0640 0.1175 0.1000 40. 64 7 57 64 6 58 279498.1940 0.1182 0.1000 41. 65 7 58 65 6 59 279506.3740 0.1232 0.1000 42. 66 7 59 66 6 60 279514.5990 0.1310 0.1000 43. 67 7 60 67 6 61 279522.8500 0.1267 0.1000 44. 68 7 61 68 6 62 279531.1420 0.1289 0.1000 45. 73 7 66 73 6 67 279572.7330 -0.1074 0.1000 46. 74 7 67 74 6 68 279581.1410 -0.1122 0.1000 47. 75 7 68 75 6 69 279589.5800 -0.0920 0.1000 48. 76 7 69 76 6 70 279598.0430 -0.0496 0.1000 49. 77 7 70 77 6 71 279606.4970 -0.0137 0.1000 50. 78 7 71 78 6 72 279614.9280 0.0061 0.1000 51. 79 7 72 79 6 73 279623.3250 0.0032 0.1000 52. 80 7 73 80 6 74 279631.7450 0.0391 0.1000 53. 86 7 79 86 6 80 279681.3100 -0.1115 0.1000 54. 87 7 80 87 6 81 279689.3680 -0.1973 0.1000 55. 48 8 40 48 7 41 322211.4660 -0.0998 0.1000 /bQ 56. 49 8 41 49 7 42 322220.1400 -0.1195 0.1000 57. 50 8 42 50 7 43 322229.0360 -0.0636 0.1000 58. 51 8 43 51 7 44 322238.0600 -0.0243 0.1000 59. 52 8 44 52 7 45 322247.1450 -0.0667 0.1000 60. 53 8 45 53 7 46 322256.4210 -0.0589 0.1000 61. 54 8 46 54 7 47 322265.9080 0.0211 0.1000 62. 55 8 47 55 7 48 322275.4450 0.0143 0.1000 63. 56 8 48 56 7 49 322285.0730 -0.0362 0.1000 64. 57 8 49 57 7 50 322294.9370 0.0165 0.1000 65. 58 8 50 58 7 51 322304.9040 0.0417 0.1000 66. 59 8 51 59 7 52 322314.9380 0.0054 0.1000 67. 60 8 52 60 7 53 322325.1500 0.0209 0.1000 68. 61 8 53 61 7 54 322335.4820 0.0323 0.1000 69. 62 8 54 62 7 55 322345.9070 0.0148 0.1000 70. 63 8 55 63 7 56 322356.5040 0.0499 0.1000 71. 64 8 56 64 7 57 322367.1680 0.0347 0.1000 72. 65 8 57 65 7 58 322377.9670 0.0396 0.1000 73. 66 8 58 66 7 59 322388.9160 0.0821 0.1000 74. 67 8 59 67 7 60 322399.9160 0.0655 0.1000 75. 68 8 60 68 7 61 322411.0490 0.0742 0.1000 76. 69 8 61 69 7 62 322422.3010 0.0968 0.1000 77. 70 8 62 70 7 63 322433.6210 0.0848 0.1000 78. 71 8 63 71 7 64 322445.0540 0.0858 0.1000 79. 72 8 64 72 7 65 322456.6110 0.1132 0.1000 80. 73 8 65 73 7 66 322468.2280 0.1058 0.1000 81. 74 8 66 74 7 67 322479.9280 0.0891 0.1000 82. 75 8 67 75 7 68 322491.7480 0.1029 0.1000 83. 63 7 57 64 6 58 201064.6210 -0.0136 0.1000 /bP 84. 64 7 58 65 6 59 199849.3420 -0.0190 0.1000 85. 65 7 59 66 6 60 198634.2080 -0.0180 0.1000 86. 74 7 68 75 6 69 187703.7780 -0.0715 0.1000 87. 98 8 91 99 7 92 201594.2850 0.0181 0.1000 88. 99 8 92 100 7 93 200388.1290 -0.0190 0.1000 89. 100 8 93 101 7 94 199182.1230 -0.0668 0.1000 90. 101 8 94 102 7 95 197976.2700 -0.1202 0.1000 91. 45 9 37 46 8 38 308545.8810 -0.2645 0.1000 92. 46 9 38 47 8 39 307330.3950 -0.2709 0.1000 93. 49 9 41 50 8 42 303685.6550 -0.1435 0.1000 94. 61 10 52 62 9 53 331832.8310 0.1483 0.1000 95. 62 10 53 63 9 54 330623.1780 0.0764 0.1000 96. 63 10 54 64 9 55 329413.9340 0.1083 0.1000 97. 80 10 71 81 9 72 308903.3080 0.1216 0.1000 98. 81 10 72 82 9 73 307699.3970 -0.0652 0.1000 99. 83 10 74 84 9 75 305293.0860 0.1401 0.1000 100. 85 10 76 86 9 77 302887.8480 0.1748 0.1000 101. 116 11 105 117 10 108 308528.8950 -0.1068 0.1000 102. 120 11 110 121 10 111 303777.0070 -0.1351 0.1000 103. 122 11 112 123 10 113 301403.2760 -0.1272 0.1000 104. 127 11 117 128 10 118 295475.3310 -0.1226 0.1000 105. 137 12 126 138 11 127 326389.9550 -0.0066 0.1000 106. 153 12 142 154 11 143 307621.8510 0.0511 0.1000 107. 155 12 144 156 11 145 305283.4600 0.0260 0.1000 108. 159 12 148 160 11 149 300611.8920 0.0598 0.1000 109. 169 13 157 170 12 158 331744.7930 -0.0281 0.1000 110. 170 13 158 171 12 159 330588.1010 0.0372 0.1000 111. 171 13 159 172 12 160 329431.7890 -0.0042 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.105461 111 Distinct lines in fit Sigma.w = 1.054610 100 Degrees of freedom A /MHz 22120.1825(80) LJK /mHz 0.0 B /MHz 620.3721(14) LKKJ/mHz 0.0 C /MHz 605.5305(15) LK /mHz 0.0 DJ /kHz 0.068444(31) l1 /mHz 0.0 DJK /kHz -6.4576(14) l2 /mHz 0.0 DK /kHz 363.96(14) l3 /mHz 0.0 d1 /kHz -0.002904(29) l4 /mHz 0.0 d2 /kHz -0.000025 PJ /microHz 0.0 HJ / Hz 0.0000079(10) PJJK /microHz 0.0 HJK / Hz 0.000165(79) PJK /microHz 0.0 HKJ / Hz -0.350(10) PKJ /microHz 0.0 HK / Hz 16.09(94) 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 0.2241 1.0000 C -0.2496 -0.8815 1.0000 DJ 0.1155 -0.2054 0.5680 1.0000 DJK -0.2621 -0.6915 0.7016 0.4370 1.0000 DK 0.9017 0.3657 -0.3923 -0.0608 -0.6134 1.0000 d1 -0.2491 -0.9608 0.9653 0.3980 0.7032 -0.3870 1.0000 HJ -0.0430 -0.7045 0.8940 0.8253 0.6911 -0.2430 0.8342 1.0000 HJK -0.0150 -0.4597 0.6118 0.5725 0.1808 0.0070 0.5754 0.6916 HKJ -0.3382 -0.3249 0.1910 -0.1305 0.6794 -0.6063 0.2459 0.0743 HK 0.7515 0.3459 -0.2919 0.0386 -0.6724 0.9348 -0.3182 -0.1576 HJK HKJ HK HJK 1.0000 HKJ -0.5589 1.0000 HK 0.2537 -0.8284 1.0000 Mean value of |C.ij|, i.ne.j = 0.4623 Mean value of C.ij, i.ne.j = 0.0752 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 2 <0.10 ** 2 <0.15 ** 3 <0.20 *** 6 <0.25 ****** 3 <0.30 *** 4 <0.35 **** 4 <0.40 **** 1 <0.45 * 1 <0.50 * 0 <0.55 4 <0.60 **** 3 <0.65 *** 5 <0.70 ***** 3 <0.75 *** 1 <0.80 * 3 <0.85 *** 2 <0.90 ** 2 <0.95 ** 2 <1.00 ** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 7. 145 1 145 144 0 144 176070.3450 0.0414 0.7243 1. 146 0 146 145 1 145 175955.8330 -0.2134 0.5387 mean of all values = 0.0991 WORST FITTING LINES (line number=(o-c)/error): 92= -2.7 91= -2.6 2= -2.2 1= -2.1 54= -2.0 6= 1.8 16= 1.8 _______________________________________________________________________________