ASFIT version 29.V.2015 _______________________________________________________________________________ CD2I2 V=3 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 16848.8078872882288123947 +- 0.0059728334356582303 B = 618.8107073345494200112 +- 0.0004543935870406588 C = 600.9461599574465253681 +- 0.0002857770454800414 DJ = 0.0000662538767788131 +- 0.0000000249930741729 DJK = -0.0043338944671097550 +- 0.0000010193436661357 DK = 0.1756657281838311102 +- 0.0000591848746151731 d1 = -0.0000033498934345868 +- 0.0000000120611388802 d2 = -0.0000000515081272144 +- 0.0000000022792237729 HJ = 0.0000000000119588521 +- 0.0000000000006087138 HJK = -0.0000000003740707960 +- 0.0000000000838897180 HKJ = -0.0000001410822090048 +- 0.0000000043881708748 HK = 0.0000043502035938151 +- 0.0000002439985362511 h1 = 0.0000000000015449498 +- 0.0000000000003355055 Deviation of fit = 0.073214 Weighted deviation of fit = 0.736298 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 58 9 49 58 8 50 275856.7090 0.0406 0.1000 /bQ 2. 59 9 50 59 8 51 275863.6770 0.0477 0.1000 3. 60 9 51 60 8 52 275870.6150 -0.0348 0.1000 4. 61 9 52 61 8 53 275877.7500 0.0229 0.1000 5. 62 9 53 62 8 54 275884.8860 0.0278 0.1000 6. 63 9 54 63 8 55 275892.0750 0.0349 0.1000 7. 64 9 55 64 8 56 275899.3160 0.0462 0.1000 8. 65 9 56 65 8 57 275906.6060 0.0618 0.1000 9. 66 9 57 66 8 58 275913.9170 0.0569 0.1000 10. 67 9 58 67 8 59 275921.2870 0.0726 0.1000 11. 68 9 59 68 8 60 275928.6870 0.0832 0.1000 12. 69 9 60 69 8 61 275936.1090 0.0839 0.1000 13. 70 9 61 70 8 62 275943.5570 0.0821 0.1000 14. 71 9 62 71 8 63 275951.0370 0.0870 0.1000 15. 72 9 63 72 8 64 275958.5540 0.1072 0.1000 16. 73 9 64 73 8 65 275966.0600 0.0980 0.1000 17. 74 9 65 74 8 66 275973.5760 0.0840 0.1000 18. 75 9 66 75 8 67 275981.1080 0.0747 0.1000 19. 76 9 67 76 8 68 275988.6750 0.0926 0.1000 20. 77 9 68 77 8 69 275996.2230 0.0875 0.1000 21. 78 9 69 78 8 70 276003.7340 0.0449 0.1000 22. 79 9 70 79 8 71 276011.1010 -0.1384 0.1000 23. 80 9 71 80 8 72 276018.8740 0.0914 0.1000 24. 81 9 72 81 8 73 276026.3680 0.0530 0.1000 25. 82 9 73 82 8 74 276033.7950 -0.0377 0.1000 26. 83 9 74 83 8 75 276041.3250 -0.0068 0.1000 27. 84 9 75 84 8 76 276048.8340 0.0256 0.1000 28. 85 9 76 85 8 77 276056.2860 0.0275 0.1000 29. 86 9 77 86 8 78 276063.6010 -0.0771 0.1000 30. 87 9 78 87 8 79 276071.0110 -0.0521 0.1000 31. 88 9 79 88 8 80 276078.3370 -0.0724 0.1000 32. 89 9 80 89 8 81 276085.6600 -0.0528 0.1000 33. 90 9 81 90 8 82 276092.9370 -0.0323 0.1000 34. 58 10 48 58 9 49 308200.4250 -0.0151 0.1000 /bQ 35. 59 10 49 59 9 50 308208.8670 -0.0272 0.1000 36. 60 10 50 60 9 51 308217.4170 -0.0331 0.1000 37. 61 10 51 61 9 52 308226.0500 -0.0557 0.1000 38. 62 10 52 62 9 53 308234.8300 -0.0289 0.1000 39. 63 10 53 63 9 54 308243.6890 -0.0185 0.1000 40. 64 10 54 64 9 55 308252.6110 -0.0385 0.1000 41. 65 10 55 65 9 56 308261.6640 -0.0185 0.1000 42. 66 10 56 66 9 57 308270.7080 -0.0964 0.1000 43. 67 10 57 67 9 58 308279.9690 -0.0439 0.1000 44. 68 10 58 68 9 59 308289.2630 -0.0427 0.1000 45. 69 10 59 69 9 60 308298.6670 -0.0135 0.1000 46. 70 10 60 70 9 61 308308.1250 -0.0099 0.1000 47. 71 10 61 71 9 62 308317.6540 -0.0126 0.1000 48. 72 10 62 72 9 63 308327.2570 -0.0160 0.1000 49. 73 10 63 73 9 64 308336.9320 -0.0199 0.1000 50. 74 10 64 74 9 65 308346.6950 -0.0056 0.1000 51. 75 10 65 75 9 66 308356.5150 -0.0017 0.1000 52. 76 10 66 76 9 67 308366.3960 -0.0015 0.1000 53. 77 10 67 77 9 68 308376.3490 0.0083 0.1000 54. 78 10 68 78 9 69 308386.3420 -0.0015 0.1000 55. 79 10 69 79 9 70 308396.3990 -0.0042 0.1000 56. 80 10 70 80 9 71 308406.5340 0.0167 0.1000 57. 81 10 71 81 9 72 308416.7070 0.0240 0.1000 58. 82 10 72 82 9 73 308426.8830 -0.0146 0.1000 59. 83 10 73 83 9 74 308437.1810 0.0226 0.1000 60. 84 10 74 84 9 75 308447.4760 0.0135 0.1000 61. 85 10 75 85 9 76 308457.8160 0.0089 0.1000 62. 87 10 77 87 9 78 308478.6320 0.0256 0.1000 63. 88 10 78 88 9 79 308489.0670 0.0117 0.1000 64. 89 10 79 89 9 80 308499.5320 -0.0012 0.1000 65. 90 10 80 90 9 81 308510.0550 0.0180 0.1000 66. 91 10 81 91 9 82 308520.5250 -0.0387 0.1000 67. 94 10 84 94 9 85 308552.1900 -0.0613 0.1000 68. 95 10 85 95 9 86 308562.5600 -0.2793 0.1000 69. 96 10 86 96 9 87 308573.3550 -0.0797 0.1000 70. 97 10 87 97 9 88 308583.9410 -0.0935 0.1000 71. 98 10 88 98 9 89 308594.5810 -0.0545 0.1000 72. 140 0 140 139 1 139 168014.3180 -0.0263 0.0500 /bR SINGL 73. 141 0 141 140 1 140 169208.9080 0.0138 0.0500 74. 155 0 155 154 1 154 185881.6030 0.0029 0.0500 75. 156 0 156 155 1 155 187069.2830 -0.0259 0.0500 76. 157 0 157 156 1 156 188256.6380 0.0003 0.0500 77. 168 0 168 167 1 167 201293.8540 0.0077 0.0500 78. 169 0 169 168 1 168 202477.0640 0.0232 0.0500 79. 170 0 170 169 1 169 203659.9320 0.0150 0.1000 80. 174 0 174 173 1 173 208388.2800 -0.0115 0.0500 81. 191 0 191 190 1 190 228430.2390 -0.0058 0.0500 82. 140 1 140 139 0 139 168279.2300 0.1101 0.1000 /bR DBLET 83. 141 1 141 140 0 140 169460.1740 0.1645 0.1000 84. 154 1 154 153 0 153 184819.0400 0.0622 0.1000 85. 155 1 155 154 0 154 186000.5670 0.0560 0.1000 86. 156 1 156 155 0 155 187181.8300 -0.1654 0.1000 87. 157 1 157 156 0 156 188363.4700 0.0488 0.1000 88. 168 1 168 167 0 167 201352.7870 0.0038 0.1000 89. 169 1 169 168 0 168 202532.8210 -0.0458 0.1000 90. 191 1 191 190 0 190 228447.0960 0.0132 0.1000 91. 135 2 134 134 1 133 167418.7900 -0.0398 0.1000 /S1 92. 136 2 135 135 1 134 168441.3030 -0.0537 0.1000 93. 152 2 151 151 1 150 185464.9800 -0.0214 0.1000 94. 153 2 152 152 1 151 186563.2670 -0.0304 0.1000 95. 167 2 166 166 1 165 202229.4000 0.0992 0.1000 96. 168 2 167 167 1 166 203364.8670 -0.0430 0.1000 97. 143 1 142 142 2 141 169846.0190 0.0809 0.1000 /S2 98. 155 1 154 154 2 153 185272.6020 0.0306 0.1000 99. 156 1 155 155 2 154 186532.8670 -0.0007 0.1000 100. 157 1 156 156 2 155 187789.8520 0.0110 0.1000 101. 168 1 167 167 2 166 201426.5470 -0.0743 0.1000 102. 121 3 119 120 2 118 187545.9800 0.0305 0.1000 103. 34 5 30 33 4 29 187582.5850 -0.1070 0.1000 104. 45 8 38 46 7 39 187300.1220 -0.1149 0.1000 /bP 105. 61 8 54 62 7 55 167888.1140 0.0647 0.1000 106. 60 8 53 61 7 54 169100.7100 0.0654 0.1000 107. 47 8 40 48 7 41 184872.2540 -0.0604 0.1000 108. 46 8 39 47 7 40 186086.1390 -0.0809 0.1000 109. 56 9 47 57 8 50 206326.9730 -0.0322 0.1000 /bP 110. 60 9 51 61 8 54 201482.9120 -0.0127 0.1000 111. 71 9 63 72 8 64 188172.8860 -0.0093 0.1000 112. 72 9 64 73 8 65 186963.6590 0.0095 0.1000 113. 73 9 65 74 8 66 185754.5390 0.0176 0.1000 114. 65 10 56 66 9 57 227778.6000 -0.1755 0.1000 /bP 115. 85 10 76 86 9 77 203647.3680 -0.0974 0.1000 116. 99 10 90 100 9 91 186793.9060 0.0774 0.1000 117. 112 11 102 113 10 103 203593.8500 -0.1222 0.1000 /bP 118. 113 11 103 114 10 104 202397.0130 0.0748 0.1000 119.? 114 11 104 115 10 105 201200.3980 0.3094 0.1000 >3*Err 120. 58 12 47 59 11 48 300781.2630 0.0190 0.1000 /bP 121. 59 12 48 60 11 49 299574.1090 0.0865 0.1000 122. 60 12 49 61 11 50 298367.1050 0.0532 0.1000 123. 84 13 72 85 12 73 301706.7960 -0.0067 0.1000 /bP 124. 85 13 73 86 12 74 300507.8940 -0.0093 0.1000 125. 111 14 98 112 13 99 301666.3940 0.0049 0.1000 /bP 126. 112 14 99 113 13 100 300477.7370 -0.0178 0.1000 127. 113 14 100 114 13 101 299289.4350 -0.0115 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.073214 127 Distinct lines in fit Sigma.w = 0.736298 114 Degrees of freedom A /MHz 16848.8078(59) LJK /mHz 0.0 B /MHz 618.81070(45) LKKJ/mHz 0.0 C /MHz 600.94615(28) LK /mHz 0.0 DJ /kHz 0.066253(24) l1 /mHz 0.0 DJK /kHz -4.3338(10) l2 /mHz 0.0 DK /kHz 175.665(59) l3 /mHz 0.0 d1 /kHz -0.003349(12) l4 /mHz 0.0 d2 /kHz -0.0000515(22) PJ /microHz 0.0 HJ / Hz 0.00001195(60) PJJK /microHz 0.0 HJK / Hz -0.000374(83) PJK /microHz 0.0 HKJ / Hz -0.1410(43) PKJ /microHz 0.0 HK / Hz 4.35(24) PKKJ /microHz 0.0 h1 / Hz 0.00000154(33) 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 d2 A 1.0000 B 0.2034 1.0000 C 0.2654 0.3496 1.0000 DJ 0.2074 0.9056 0.4317 1.0000 DJK 0.1863 -0.0213 0.3738 -0.0300 1.0000 DK 0.8342 0.1002 0.0176 0.1152 -0.3612 1.0000 d1 -0.0860 -0.8432 0.0293 -0.8798 0.2098 -0.1011 1.0000 d2 0.2185 0.1435 0.5324 0.4971 0.0715 0.1563 -0.2711 1.0000 HJ 0.1852 0.8224 0.3302 0.9777 -0.0788 0.1292 -0.9016 0.5651 HJK 0.5223 -0.0265 0.3890 -0.0004 0.6113 0.2214 0.2073 0.2421 HKJ -0.4646 -0.0990 -0.1217 -0.1486 0.3187 -0.6591 0.0767 -0.2676 HK 0.7401 0.1113 0.0830 0.1356 -0.3823 0.9413 -0.0871 0.2104 h1 0.1433 0.7740 0.1481 0.9239 -0.1466 0.1311 -0.9500 0.5328 HJ HJK HKJ HK h1 HJ 1.0000 HJK -0.0251 1.0000 HKJ -0.1651 -0.5342 1.0000 HK 0.1469 0.3625 -0.8642 1.0000 h1 0.9734 -0.0917 -0.1500 0.1375 1.0000 Mean value of |C.ij|, i.ne.j = 0.3423 Mean value of C.ij, i.ne.j = 0.1177 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 7 <0.05 ******* 8 <0.10 ******** 16 <0.15 **************** 4 <0.20 **** 8 <0.25 ******** 3 <0.30 *** 3 <0.35 *** 5 <0.40 ***** 1 <0.45 * 2 <0.50 ** 4 <0.55 **** 1 <0.60 * 1 <0.65 * 1 <0.70 * 1 <0.75 * 1 <0.80 * 3 <0.85 *** 2 <0.90 ** 4 <0.95 **** 3 <1.00 *** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 102. 121 3 119 120 2 118 187545.9800 0.0305 0.9458 81. 191 0 191 190 1 190 228430.2390 -0.0058 0.6551 101. 168 1 167 167 2 166 201426.5470 -0.0743 0.5402 mean of all values = 0.1024 WORST FITTING LINES (line number=(o-c)/error): 119= 3.1 68= -2.8 114= -1.8 86= -1.7 83= 1.6 22= -1.4 117= -1.2 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