ASFIT version 29.V.2015 _______________________________________________________________________________ Lactic acid, (v_u, v_30=1) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5152.7745138260388557683 +- 0.0011640165835895416 B = 3262.4346382039470881864 +- 0.0027562135529899394 C = 2254.0434139980220606958 +- 0.0005513460437952902 DJ = 0.0015315461924757686 +- 0.0000009417201395475 DJK = -0.0025997037332162994 +- 0.0000036363863767613 DK = 0.0026934365482683821 +- 0.0000030353732971722 dJ = 0.0003918167727994509 +- 0.0000004610636836206 dK = 0.0050972196003780043 +- 0.0000027929585862813 HJ = -0.0000000053500000000 HJK = -0.0000000178000000000 HKJ = 0.0000001040000000000 HK = -0.0000000769000000000 hJ = -0.0000000039300000000 hJK = -0.0000000181000000000 hK = -0.0000001620000000000 Deviation of fit = 0.092497 Weighted deviation of fit = 1.849938 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! band lines (unresolved bR+aR quartets, for which only the central ! aR line is declared) ! 1. 38 0 38 37 0 37 172863.5030 0.0094 0.0500 2. 39 0 39 38 0 38 177358.8854 -0.0437 0.0500 3. 43 0 43 42 0 42 195333.9524 0.1471 0.0500 ! 4. 37 1 36 36 1 35 171802.2932 -0.1014 0.0500 5. 38 1 37 37 1 36 176299.2207 -0.0889 0.0500 6. 40 1 39 39 1 38 185291.1966 -0.0503 0.0500 7. 42 1 41 41 1 40 194280.5865 0.0406 0.0500 ! 8. 41 2 39 40 2 38 193223.1118 -0.0294 0.0500 9. 61 2 59 60 2 58 282979.3710 -0.0451 0.0500 10. 62 2 60 61 2 59 287458.1281 0.0763 0.0500 ! 11. 36 3 33 35 3 32 174174.1581 -0.0539 0.0500 12. 40 3 37 39 3 36 192164.0884 -0.0381 0.0500 13. 41 3 38 40 3 37 196660.2195 -0.0344 0.0500 14. 67 3 64 66 3 63 313297.3264 -0.0980 0.0500 15. 68 3 65 67 3 64 317771.2849 0.0913 0.0500 ! 16. 35 4 31 34 4 30 173117.1201 -0.0416 0.0500 17. 36 4 32 35 4 31 177615.1425 -0.0558 0.0500 18. 42 4 38 41 4 37 204595.4129 -0.0573 0.0500 19. 43 4 39 42 4 38 209090.5145 -0.0095 0.0500 20.? 44 4 40 43 4 39 213585.1984 0.1747 0.0500 >3*Err ! 21. 37 5 32 36 5 31 185562.3274 -0.0437 0.0500 22.? 39 5 34 38 5 33 194554.0351 -0.1908 0.0500 >3*Err 23.? 42 5 37 41 5 36 208040.2754 0.1836 0.0500 >3*Err 24. 43 5 38 42 5 37 212534.6498 -0.0140 0.0500 ! 25. 33 6 27 32 6 26 171059.7558 0.0201 0.0500 26. 34 6 28 33 6 27 175550.4070 0.0755 0.0500 27. 38 6 32 37 6 31 193519.8902 -0.0703 0.0500 28. 40 6 34 39 6 33 202506.6041 -0.0996 0.0500 29.? 41 6 35 40 6 34 207000.3414 0.2114 0.0500 >3*Err 30.? 47 6 41 46 6 40 233956.4204 -0.1829 0.0500 >3*Err ! 31.B 33 7 26 32 8 25 174579.9181 B -0.1255 0.0500 7.3E-05 174579.9024 32.B 33 8 26 32 8 25 174579.9181 B -0.1255 0.0500 6.5E-05 174579.9774 33.B 33 7 26 32 7 25 174579.9181 B -0.1255 0.0500 6.5E-05 174580.1099 34.B 33 8 26 32 7 25 174579.9181 B -0.1255 0.0500 7.3E-05 174580.1849 35. 40 7 33 39 7 32 205980.6851 -0.0593 0.0500 36. 46 7 39 45 7 38 232922.9345 0.0306 0.0500 ! ! Resolved quartets ! 37. 33 8 25 32 9 24 178161.3145 0.0725 0.0500 38. 33 9 25 32 9 24 178162.5282 0.0381 0.0500 39. 33 8 25 32 8 24 178164.4851 -0.0146 0.0500 ! 40. 32 8 24 31 9 23 173702.7812 0.1235 0.0500 41. 32 9 24 31 9 23 173706.0466 0.1312 0.0500 42. 32 8 24 31 8 23 173711.0519 0.0442 0.0500 43. 32 9 24 31 8 23 173714.2926 0.0272 0.0500 ! 44.? 30 10 20 29 10 19 173857.2323 -0.1740 0.0500 >3*Err 45. 31 10 21 30 10 20 177638.9113 -0.1303 0.0500 ! 46.? 29 11 19 28 10 18 173771.6043 0.2231 0.0500 >3*Err 47. 30 11 20 29 11 19 172153.2826 0.0193 0.0500 48.? 31 10 21 30 11 20 175887.3165 0.2311 0.0500 >3*Err 49. 31 11 21 30 11 20 176728.2870 -0.0260 0.0500 50. 33 11 23 32 11 22 185633.9384 -0.0230 0.0500 51. 35 10 25 34 11 24 194421.3188 0.0196 0.0500 52. 35 11 25 34 11 24 194452.5369 -0.0648 0.0500 ! 53.? 21 12 9 20 11 10 171327.6522 0.2143 0.0500 >3*Err 54. 22 12 10 21 11 11 176776.5664 0.1332 0.0500 ! 55. 34 11 23 33 12 22 193212.0031 0.1331 0.0500 56. 36 11 25 35 12 24 202564.0881 0.1158 0.0500 ! 57. 37 12 26 36 12 25 207088.3609 -0.0579 0.0500 58. 36 13 24 35 13 23 206521.5663 -0.0932 0.0500 59. 34 13 21 33 13 20 206548.8580 -0.0816 0.0500 ! ! bR ! 60. 17 17 1 16 16 0 172821.8987 -0.0530 0.0500 61. 19 19 1 18 18 0 193420.5007 -0.0596 0.0500 62. 20 20 1 19 19 0 203718.7425 -0.0358 0.0500 63. 21 21 1 20 20 0 214016.2615 0.0402 0.0500 64. 23 23 1 22 22 0 234608.6598 0.0304 0.0500 ! 65. 18 17 2 17 16 1 178439.8158 -0.0192 0.0500 66. 21 20 2 20 19 1 209334.9885 -0.0622 0.0500 ! 67. 18 16 3 17 15 2 173755.2894 -0.0476 0.0500 68. 21 19 3 20 18 2 204651.9630 -0.0568 0.0500 69. 29 27 3 28 26 2 287002.9531 0.0826 0.0500 ! 70. 22 19 4 21 18 3 210263.1020 -0.0171 0.0500 71. 32 29 4 31 28 3 313185.6126 0.0501 0.0500 ! 72. 19 15 5 18 14 4 174666.8734 0.0181 0.0500 73. 21 17 5 20 16 4 195270.9223 -0.0186 0.0500 74. 22 18 5 21 17 4 205570.8919 0.1035 0.0500 75. 30 26 5 29 25 4 287925.4889 0.0402 0.0500 ! 76. 23 18 6 22 17 5 211169.2480 -0.0589 0.0500 77. 30 25 6 29 24 5 283236.8193 -0.0255 0.0500 ! 78.B 20 14 6 19 13 7 175519.8995 B 0.0166 0.0500 7.5E-05 175519.9313 79.B 20 14 7 19 13 6 175519.8995 B 0.0166 0.0500 7.5E-05 175519.8345 80.B 21 15 6 20 14 7 185835.4976 B -0.0385 0.0500 8.9E-05 185835.5447 81.B 21 15 7 20 14 6 185835.4976 B -0.0385 0.0500 8.9E-05 185835.5276 82. 22 16 7 21 15 6 196146.6157 0.0037 0.0500 83. 23 17 7 22 16 6 206454.0830 -0.0182 0.0500 84. 31 25 7 30 24 6 288833.5662 -0.0293 0.0500 ! 85.B 24 17 7 23 16 8 212027.3583 B -0.0633 0.0500 1.2E-04 212027.4229 86.B 24 17 8 23 16 7 212027.3583 B -0.0633 0.0500 1.2E-04 212027.4203 87.B 26 19 8 25 18 7 232642.2324 B -0.0741 0.0500 1.5E-04 232642.3065 88.B 26 19 7 25 18 8 232642.2324 B -0.0741 0.0500 1.5E-04 232642.3066 89. 34 27 8 33 26 7 315003.2828 -0.0589 0.0500 ! 90. 21 13 9 20 12 8 176229.8637 -0.0359 0.0500 91. 21 13 8 20 12 9 176238.3540 0.0439 0.0500 92.B 24 16 9 23 15 8 207262.4950 B 0.0209 0.0500 1.1E-04 207262.4402 93.B 24 16 8 23 15 9 207262.4950 B 0.0209 0.0500 1.1E-04 207262.5081 ! 94. 29 16 13 28 15 14 234558.1101 0.0591 0.0500 95. 29 16 14 28 15 13 234521.5913 -0.0355 0.0500 96. 27 14 14 26 13 13 213201.6363 -0.0265 0.0500 97.B 34 21 14 33 20 13 286489.9530 B -0.0253 0.0500 1.5E-04 286489.9686 98.B 34 21 13 33 20 14 286489.9530 B -0.0253 0.0500 1.5E-04 286489.9881 ------------------------------------------------------------------------------------------------------ Sigma = 0.092497 89 Distinct lines in fit Sigma.w = 1.849938 81 Degrees of freedom A /MHz 5152.7745(11) LJK /mHz 0.0 B /MHz 3262.4346(27) LKKJ/mHz 0.0 C /MHz 2254.04341(55) LK /mHz 0.0 DJ /kHz 1.53154(94) lJ /mHz 0.0 DJK /kHz -2.5997(36) lJK /mHz 0.0 DK /kHz 2.6934(30) lKJ /mHz 0.0 dJ /kHz 0.39181(46) lK /mHz 0.0 dK /kHz 5.0972(27) PJ /microHz 0.0 HJ / Hz -0.00535 PJJK /microHz 0.0 HJK / Hz -0.0178 PJK /microHz 0.0 HKJ / Hz 0.104 PKJ /microHz 0.0 HK / Hz -0.0769 PKKJ /microHz 0.0 hJ / Hz -0.00393 PK /microHz 0.0 hJK / Hz -0.0181 pJ /microHz 0.0 hK / Hz -0.162 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 -0.2306 1.0000 C -0.0731 -0.1706 1.0000 DJ -0.2213 0.8742 -0.1552 1.0000 DJK 0.3726 -0.7014 0.2680 -0.8893 1.0000 DK -0.1186 0.5480 -0.3126 0.7409 -0.9224 1.0000 dJ -0.2166 0.8888 -0.1963 0.9958 -0.8859 0.7419 1.0000 dK -0.0218 0.6306 -0.4356 0.8174 -0.6869 0.5508 0.8013 1.0000 Mean value of |C.ij|, i.ne.j = 0.5167 Mean value of C.ij, i.ne.j = 0.0711 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 1 <0.05 * 1 <0.10 * 1 <0.15 * 3 <0.20 *** 3 <0.25 *** 1 <0.30 * 1 <0.35 * 1 <0.40 * 1 <0.45 * 0 <0.50 1 <0.55 * 1 <0.60 * 1 <0.65 * 1 <0.70 * 3 <0.75 *** 0 <0.80 2 <0.85 ** 4 <0.90 **** 1 <0.95 * 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 46. 29 11 19 28 10 18 173771.6043 0.2231 0.7616 mean of all values = 0.0879 WORST FITTING LINES (line number=(o-c)/error): 48= 4.6 46= 4.5 53= 4.3 29= 4.2 22= -3.8 23= 3.7 30= -3.7 _______________________________________________________________________________