ASFIT version 3b.XII.2004 _______________________________________________________________________________ 15N S(CN)2 ground state _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 10162.5810911971784662455 +- 0.0148995142874892676 B = 2759.6262372485084597429 +- 0.0012181539090931654 C = 2165.6744838320641974860 +- 0.0004202183178337649 DJ = 0.0019355526802566395 +- 0.0000003671943139894 DJK = -0.0302143846872192472 DK = 0.1736218148078069456 dJ = 0.0007467026005333960 +- 0.0000001954484573201 dK = 0.0028304109573021627 HJ = 0.0000000097612636718 HJK = -0.0000000655911872051 HKJ = -0.0000010360685629928 HK = 0.0000090986237076938 hJ = 0.0000000046649436118 hJK = 0.0000000054703816628 hK = 0.0000012802963118093 LJ = -0.0000000000000633803 LJJK= 0.0000000000003573438 LJK = -0.0000000000238766218 LKKJ= 0.0000000001322002366 LK = -0.0000000006469623114 lJ = -0.0000000000000303691 lJK = 0.0000000000000192917 lKJ = -0.0000000000014472919 lK = -0.0000000003125371717 Deviation of fit = 0.056494 Weighted deviation of fit = 0.564943 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! L.Pierce,R.Nelson,C.H.Thomas, J.Chem.Phys. 43,3423-3431(1965) ! 1. 1 1 1 0 0 0 12328.1300 -0.0133 0.1000 2. 2 1 2 1 0 1 16659.6500 0.0559 0.1000 3. 2 1 1 2 0 2 8625.1700 0.0266 0.1000 4. 3 1 3 2 0 2 20707.5200 -0.0375 0.1000 5. 3 1 2 3 0 3 9630.5100 -0.0539 0.1000 6. 3 2 2 3 1 3 24900.8900 0.0375 0.1000 7. 4 1 3 4 0 4 11082.3500 -0.0870 0.1000 8.E 5 1 4 5 0 5 13057.3800 -0.3295 0.1000--excl / 83typo? 9. 6 1 5 6 0 6 15620.9300 -0.0206 0.1000 10. 7 1 6 7 0 7 18800.9800 -0.0325 0.1000 11. 8 1 7 8 0 8 22574.3900 -0.0184 0.1000 12. 9 1 8 9 0 9 26863.4000 0.0570 0.1000 ! ! FASSST ! ! R-type K=1-0 ! 13.B 29 0 29 28 1 28 127744.8357 B -0.0785 0.1000 1.3E+00 127744.7585 14.B 29 1 29 28 0 28 127744.8357 B -0.0785 0.1000 1.3E+00 127745.0701 15.B 30 0 30 29 0 29 132071.1919 B -0.1185 0.1000 1.4E+00 132071.3335 16.B 30 1 30 29 1 29 132071.1919 B -0.1185 0.1000 1.4E+00 132071.2872 17.B 32 1 32 31 0 31 140723.1328 B -0.0473 0.1000 1.6E+00 140723.2149 18.B 32 0 32 31 1 31 140723.1328 B -0.0473 0.1000 1.6E+00 140723.1454 19.B 33 0 33 32 1 32 145048.7000 B 0.0718 0.1000 1.8E+00 145048.6072 20.B 33 1 33 32 0 32 145048.7000 B 0.0718 0.1000 1.8E+00 145048.6492 21.B 35 0 35 34 1 34 153698.4825 B -0.0068 0.1000 2.0E+00 153698.4816 22.B 35 1 35 34 0 34 153698.4825 B -0.0068 0.1000 2.0E+00 153698.4970 23.B 36 0 36 35 1 35 158022.8486 B -0.0301 0.1000 2.1E+00 158022.8740 24.B 36 1 36 35 0 35 158022.8486 B -0.0301 0.1000 2.1E+00 158022.8833 ! 25. 46 1 46 45 0 45 201244.3471 0.0999 0.1000 26. 48 1 48 47 0 47 209883.0663 0.0250 0.1000 27. 50 1 50 49 0 49 218519.8535 0.0429 0.1000 28. 55 1 55 54 0 54 240102.2894 -0.0385 0.1000 29. 57 1 57 56 0 56 248731.4569 0.1017 0.1000 30. 58 1 58 57 0 57 253044.9014 -0.0736 0.1000 31. 59 1 59 58 0 58 257357.9537 -0.0315 0.1000 ! ! R-type K-1=2-1 ! 32.B 41 1 40 40 2 39 183993.0254 B -0.0253 0.1000 2.3E+00 183993.0202 33.B 41 2 40 40 1 39 183993.0254 B -0.0253 0.1000 2.3E+00 183993.0810 34.B 43 1 42 42 2 41 192634.4306 B 0.0778 0.1000 2.5E+00 192634.3411 35.B 43 2 42 42 1 41 192634.4306 B 0.0778 0.1000 2.5E+00 192634.3644 36.B 44 1 43 43 2 42 196954.4231 B 0.0470 0.1000 2.6E+00 196954.3690 37.B 44 2 43 43 1 42 196954.4231 B 0.0470 0.1000 2.6E+00 196954.3833 38.B 45 1 44 44 2 43 201273.9937 B 0.0325 0.1000 2.7E+00 201273.9568 39.B 45 2 44 44 1 43 201273.9937 B 0.0325 0.1000 2.7E+00 201273.9656 40.B 47 1 46 46 2 45 209911.7733 B 0.0128 0.1000 2.9E+00 209911.7588 41.B 47 2 46 46 1 45 209911.7733 B 0.0128 0.1000 2.9E+00 209911.7622 42.B 48 1 47 47 2 46 214229.9658 B 0.0180 0.1000 3.0E+00 214229.9468 43.B 48 2 47 47 1 46 214229.9658 B 0.0180 0.1000 3.0E+00 214229.9488 44.B 49 1 48 48 2 47 218547.6906 B 0.0478 0.1000 3.0E+00 218547.6422 45.B 49 2 48 48 1 47 218547.6906 B 0.0478 0.1000 3.0E+00 218547.6435 46.B 50 1 49 49 2 48 222864.7570 B -0.0762 0.1000 3.1E+00 222864.8328 47.B 50 2 49 49 1 48 222864.7570 B -0.0762 0.1000 3.1E+00 222864.8335 48.B 51 1 50 50 2 49 227181.4940 B -0.0123 0.1000 3.2E+00 227181.5061 49.B 51 2 50 50 1 49 227181.4940 B -0.0123 0.1000 3.2E+00 227181.5065 50.B 52 1 51 51 2 50 231497.6048 B -0.0455 0.1000 3.3E+00 231497.6501 51.B 52 2 51 51 1 50 231497.6048 B -0.0455 0.1000 3.3E+00 231497.6504 52.B 53 1 52 52 2 51 235813.2448 B -0.0084 0.1000 3.3E+00 235813.2531 53.B 53 2 52 52 1 51 235813.2448 B -0.0084 0.1000 3.3E+00 235813.2533 54.B 56 1 55 55 2 54 248756.6729 B -0.0267 0.1000 3.5E+00 248756.6996 55.B 56 2 55 55 1 54 248756.6729 B -0.0267 0.1000 3.5E+00 248756.6996 56.B 57 1 56 56 2 55 253070.0153 B -0.0078 0.1000 3.5E+00 253070.0230 57.B 57 2 56 56 1 55 253070.0153 B -0.0078 0.1000 3.5E+00 253070.0230 58.B 59 1 58 58 2 57 261694.9200 B 0.0552 0.1000 3.6E+00 261694.8648 59.B 59 2 58 58 1 57 261694.9200 B 0.0552 0.1000 3.6E+00 261694.8648 60.B 60 1 59 59 2 58 266006.3130 B -0.0482 0.1000 3.7E+00 266006.3613 61.B 60 2 59 59 1 58 266006.3130 B -0.0482 0.1000 3.7E+00 266006.3613 ------------------------------------------------------------------------------------------------------ Sigma = 0.056494 39 Distinct lines in fit Sigma.w = 0.564943 34 Degrees of freedom A /MHz 10162.581(14) LJK /mHz -0.0238766218 B /MHz 2759.6262(12) LKKJ/mHz 0.1322002366 C /MHz 2165.67448(42) LK /mHz -0.6469623114 DJ /kHz 1.93555(36) lJ /mHz -0.0000303691 DJK /kHz -30.2143846872192761 lJK /mHz 0.0000192917 DK /kHz 173.6218148078071124 lKJ /mHz -0.0014472919 dJ /kHz 0.74670(19) lK /mHz -0.3125371717 dK /kHz 2.8304109573021652 PJ /microHz 0.0 HJ / Hz 0.0097612636718000 PJJK /microHz 0.0 HJK / Hz -0.0655911872051001 PJK /microHz 0.0 HKJ / Hz -1.0360685629928008 PKJ /microHz 0.0 HK / Hz 9.0986237076938004 PKKJ /microHz 0.0 hJ / Hz 0.0046649436118000 PK /microHz 0.0 hJK / Hz 0.0054703816628000 pJ /microHz 0.0 hK / Hz 1.2802963118093011 pJJK /microHz 0.0 LJ /mHz -0.0000633803 pJK /microHz 0.0 LJJK/mHz 0.0003573438 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ dJ A 1.0000 B -0.3937 1.0000 C -0.0544 0.3035 1.0000 DJ 0.0817 0.2838 0.3711 1.0000 dJ 0.0869 0.2233 0.1829 0.9789 1.0000 Mean value of |C.ij|, i.ne.j = 0.2960 Mean value of C.ij, i.ne.j = 0.2064 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 3 <0.10 *** 0 <0.15 1 <0.20 * 1 <0.25 * 1 <0.30 * 1 <0.35 * 2 <0.40 ** 0 <0.45 0 <0.50 0 <0.55 0 <0.60 0 <0.65 0 <0.70 0 <0.75 0 <0.80 0 <0.85 0 <0.90 0 <0.95 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 6. 3 2 2 3 1 3 24900.8900 0.0375 0.6083 mean of all values = 0.1157 WORST FITTING LINES (line number=(o-c)/error): 15= -1.2 29= 1.0 25= 1.0 7= -0.9 13= -0.8 34= 0.8 46= -0.8 _______________________________________________________________________________