ASFIT version 3b.XII.2004 _______________________________________________________________________________ SA D5: quartics from 0.948f scaled MP2/6-31G** harmonic force field _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3158.3528167890895019809 +- 0.0007192180895840625 B = 1456.7530786131594595645 +- 0.0005416805722467032 C = 997.1159530988153392173 +- 0.0001542175322976828 DJ = 0.0000342818000000000 DJK = 0.0001487841000000000 DK = 0.0003194772000000000 dJ = 0.0000097230000000000 dK = 0.0001111161000000000 Deviation of fit = 0.003089 Weighted deviation of fit = 1.544457 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! ! 1. 4 0 4 3 0 3 9121.1740 -0.0005 0.0020 ! 2. 5 1 5 4 1 4 10846.2768 -0.0007 0.0020 3. 5 0 5 4 0 4 11093.7502 -0.0011 0.0020 4. 5 1 4 4 1 3 12965.3255 0.0022 0.0020 ! 5. 6 0 6 5 0 5 13042.3583 -0.0003 0.0020 ! ! b.R-type ! 6. 2 2 0 1 1 1 11012.9826 -0.0041 0.0020 7. 2 2 1 1 1 0 10472.1694 0.0039 0.0020 ! ! 8. 4 1 4 3 0 3 9653.6288 -0.0032 0.0020 ! 9. 5 0 5 4 1 4 10561.2928 -0.0010 0.0020 10. 5 1 5 4 0 4 11378.7391 0.0041 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.003089 10 Distinct lines in fit Sigma.w = 1.544457 7 Degrees of freedom A /MHz 3158.35281(71) LJK /mHz 0.0 B /MHz 1456.75307(54) LKKJ/mHz 0.0 C /MHz 997.11595(15) LK /mHz 0.0 DJ /kHz 0.0342818 lJ /mHz 0.0 DJK /kHz 0.1487841 lJK /mHz 0.0 DK /kHz 0.3194772 lKJ /mHz 0.0 dJ /kHz 0.009723 lK /mHz 0.0 dK /kHz 0.1111161 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 -0.0649 1.0000 C -0.1752 -0.4618 1.0000 Mean value of |C.ij|, i.ne.j = 0.2340 Mean value of C.ij, i.ne.j = -0.2340 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 0 <0.15 1 <0.20 * 0 <0.25 0 <0.30 0 <0.35 0 <0.40 0 <0.45 1 <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 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 4. 5 1 4 4 1 3 12965.3255 0.0022 0.6884 6. 2 2 0 1 1 1 11012.9826 -0.0041 0.5188 mean of all values = 0.3000 WORST FITTING LINES (line number=(o-c)/error): 6= -2.0 10= 2.0 7= 1.9 8= -1.6 4= 1.1 3= -0.6 9= -0.5 _______________________________________________________________________________