ASFIT version 3b.XII.2004 _______________________________________________________________________________ SA D3: quartics from 0.948f scaled MP2/6-31G** harmonic force field _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3109.3893027537314992514 +- 0.0009238875543144844 B = 1483.7212191009530215524 +- 0.0003480537776937210 C = 1004.6207182002164017831 +- 0.0001197142943468172 DJ = 0.0000371553000000000 DJK = 0.0001400269000000000 DK = 0.0002673278000000000 dJ = 0.0000109379000000000 dK = 0.0001129053000000000 Deviation of fit = 0.002646 Weighted deviation of fit = 1.323189 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 1 4 3 1 3 8841.3059 0.0015 0.0020 2. 4 0 4 3 0 3 9189.5416 -0.0029 0.0020 3. 4 1 3 3 1 2 10692.8395 -0.0006 0.0020 ! 4. 5 1 5 4 1 4 10942.0638 0.0006 0.0020 5. 5 0 5 4 0 4 11167.7629 -0.0047 0.0020 6. 5 1 4 4 1 3 13122.7019 -0.0005 0.0020 ! 7. 5 2 4 4 2 3 12239.7000 -0.0006 0.0020 ! ! b.R-type ! 8. 4 1 4 3 0 3 9652.7758 0.0011 0.0020 9. 4 2 3 3 1 2 14103.6805 0.0014 0.0020 ! 10. 5 0 5 4 1 4 10704.5405 0.0030 0.0020 11. 5 1 5 4 0 4 11405.2895 -0.0039 0.0020 ! 12. 7 0 7 6 1 6 14993.4213 0.0025 0.0020 13. 7 1 7 6 0 6 15157.7075 0.0014 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.002646 13 Distinct lines in fit Sigma.w = 1.323189 10 Degrees of freedom A /MHz 3109.38930(92) LJK /mHz 0.0 B /MHz 1483.72121(34) LKKJ/mHz 0.0 C /MHz 1004.62071(11) LK /mHz 0.0 DJ /kHz 0.0371553 lJ /mHz 0.0 DJK /kHz 0.1400269 lJK /mHz 0.0 DK /kHz 0.2673278 lKJ /mHz 0.0 dJ /kHz 0.0109379 lK /mHz 0.0 dK /kHz 0.1129053 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 0.2440 1.0000 C -0.4958 -0.5423 1.0000 Mean value of |C.ij|, i.ne.j = 0.4274 Mean value of C.ij, i.ne.j = -0.2647 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 1 <0.25 * 0 <0.30 0 <0.35 0 <0.40 0 <0.45 1 <0.50 * 1 <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 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 9. 4 2 3 3 1 2 14103.6805 0.0014 0.8887 mean of all values = 0.2308 WORST FITTING LINES (line number=(o-c)/error): 5= -2.4 11= -1.9 10= 1.5 2= -1.4 12= 1.3 1= 0.7 9= 0.7 _______________________________________________________________________________