ASFIT version 3b.XII.2004 _______________________________________________________________________________ SA 13C6: quartics from 0.948f scaled MP2/6-31G** harmonic force field _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3172.3488830256596884283 +- 0.0005332907192362069 B = 1491.0118909177826935775 +- 0.0004327928686356756 C = 1014.4765211752697950942 +- 0.0001647675832066626 DJ = 0.0000370954000000000 DJK = 0.0001497728000000000 DK = 0.0003059949000000000 dJ = 0.0000107632000000000 dK = 0.0001167537000000000 Deviation of fit = 0.002204 Weighted deviation of fit = 1.101865 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1. 4 0 4 3 0 3 9280.1025 -0.0003 0.0020 2. 4 1 4 3 1 3 8920.0768 -0.0010 0.0020 3. 4 1 3 3 1 2 10765.8405 0.0004 0.0020 ! 4. 5 1 5 4 1 4 11043.1380 0.0014 0.0020 ! 5.E 3 1 2 2 1 1 0.0000 -8170.3838 0.0020--excl ! ! b.R-type ! 6. 2 2 0 1 1 1 11095.7681 -0.0023 0.0020 ! 7. 3 2 2 2 1 1 12560.4652 0.0028 0.0020 ! 8. 4 1 4 3 0 3 9780.0781 -0.0018 0.0020 ------------------------------------------------------------------------------------------------------ Sigma = 0.002204 7 Distinct lines in fit Sigma.w = 1.101865 4 Degrees of freedom A /MHz 3172.34888(53) LJK /mHz 0.0 B /MHz 1491.01189(43) LKKJ/mHz 0.0 C /MHz 1014.47652(16) LK /mHz 0.0 DJ /kHz 0.0370954 lJ /mHz 0.0 DJK /kHz 0.1497728 lJK /mHz 0.0 DK /kHz 0.3059949 lKJ /mHz 0.0 dJ /kHz 0.0107632 lK /mHz 0.0 dK /kHz 0.1167537 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 -0.0845 1.0000 C -0.2170 -0.4124 1.0000 Mean value of |C.ij|, i.ne.j = 0.2380 Mean value of C.ij, i.ne.j = -0.2380 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 1 <0.10 * 0 <0.15 0 <0.20 1 <0.25 * 0 <0.30 0 <0.35 0 <0.40 1 <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 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 3. 4 1 3 3 1 2 10765.8405 0.0004 0.8272 6. 2 2 0 1 1 1 11095.7681 -0.0023 0.5670 7. 3 2 2 2 1 1 12560.4652 0.0028 0.5067 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 7= 1.4 6= -1.2 8= -0.9 4= 0.7 2= -0.5 3= 0.2 1= -0.2 _______________________________________________________________________________