ASFIT version 3.XII.2004 _______________________________________________________________________________ Anisole 13C7 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5020.6029984377455548383 +- 0.0027355752356567663 B = 1533.1563027768597748945 +- 0.0005344523463691602 C = 1183.8794430015268517309 +- 0.0002488899763663899 DJ = 0.0000603744032948514 DJK = 0.0000410451188435839 DK = 0.0007833546109861559 dJ = 0.0000159436930901360 dK = 0.0001792329445597327 Deviation of fit = 0.001551 Weighted deviation of fit = 0.775511 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! 1. 4 0 4 3 0 3 10626.0223 0.0024 0.0020 2. 3 1 3 2 0 2 10775.2314 -0.0006 0.0020 3. 5 0 5 4 1 4 10900.7071 -0.0010 0.0020 4. 4 1 4 3 0 3 12845.9398 -0.0004 0.0020 5. 6 0 6 5 1 5 13828.4912 -0.0001 0.0020 6. 5 1 5 4 0 4 14833.8478 -0.0001 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.001551 6 Distinct lines in fit Sigma.w = 0.775511 3 Degrees of freedom A /MHz 5020.6029(27) LJK /mHz 0.0 B /MHz 1533.15630(53) LKKJ/mHz 0.0 C /MHz 1183.87944(24) LK /mHz 0.0 DJ /kHz 0.0603744032948515 lJ /mHz 0.0 DJK /kHz 0.0410451188435839 lJK /mHz 0.0 DK /kHz 0.7833546109861566 lKJ /mHz 0.0 dJ /kHz 0.0159436930901360 lK /mHz 0.0 dK /kHz 0.1792329445597329 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 A 1.0000 B 0.9472 1.0000 C -0.9264 -0.9150 1.0000 Mean value of |C.ij|, i.ne.j = 0.9295 Mean value of C.ij, i.ne.j = -0.2981 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 0 <0.10 0 <0.15 0 <0.20 0 <0.25 0 <0.30 0 <0.35 0 <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 3 <0.95 *** 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 6. 5 1 5 4 0 4 14833.8478 -0.0001 0.8368 2. 3 1 3 2 0 2 10775.2314 -0.0006 0.7697 mean of all values = 0.5000 WORST FITTING LINES (line number=(o-c)/error): 1= 1.2 3= -0.5 2= -0.3 4= -0.2 5= 0.0 6= 0.0 _______________________________________________________________________________