ASFIT version 14.IV.2008 _______________________________________________________________________________ SA 18OH: quartics from 0.948f scaled MP2/6-31G** harmonic force field _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3100.3286077505426874268 +- 0.0006774977690891181 B = 1484.4480743912629350234 +- 0.0005564800141186660 C = 1003.9940367580302336137 +- 0.0002084609412270258 DJ = 0.0000362012000000000 DJK = 0.0001518828000000000 DK = 0.0003262302000000000 dJ = 0.0000103690000000000 dK = 0.0001120465000000000 Deviation of fit = 0.002795 Weighted deviation of fit = 0.931517 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! a.R-type ! 1.E 3 1 2 2 1 1 0.0000 -8121.7457 0.0030--excl ! 2. 4 0 4 3 0 3 9183.6959 -0.0021 0.0030 3. 4 1 4 3 1 3 8837.5878 0.0027 0.0030 4. 4 1 3 3 1 2 10693.3707 0.0010 0.0030 ! 5. 5 1 5 4 1 4 10936.6426 -0.0032 0.0030 ! ! b.R-type ! 6. 2 2 0 1 1 1 10877.5545 -0.0004 0.0030 ! 7. 3 2 2 2 1 1 12312.9536 -0.0002 0.0030 ! 8. 4 1 4 3 0 3 9639.6305 0.0028 0.0030 ------------------------------------------------------------------------------------------------------ Sigma = 0.002795 7 Distinct lines in fit Sigma.w = 0.931517 4 Degrees of freedom A /MHz 3100.32860(67) LJK /mHz 0.0 B /MHz 1484.44807(55) LKKJ/mHz 0.0 C /MHz 1003.99403(20) LK /mHz 0.0 DJ /kHz 0.0362012 lJ /mHz 0.0 DJK /kHz 0.1518828 lJK /mHz 0.0 DK /kHz 0.3262302 lKJ /mHz 0.0 dJ /kHz 0.010369 lK /mHz 0.0 dK /kHz 0.1120465 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 -0.0937 1.0000 C -0.2143 -0.4114 1.0000 Mean value of |C.ij|, i.ne.j = 0.2398 Mean value of C.ij, i.ne.j = -0.2398 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 4. 4 1 3 3 1 2 10693.3707 0.0010 0.8304 6. 2 2 0 1 1 1 10877.5545 -0.0004 0.5675 7. 3 2 2 2 1 1 12312.9536 -0.0002 0.5093 mean of all values = 0.4286 WORST FITTING LINES (line number=(o-c)/error): 5= -1.1 8= 0.9 3= 0.9 2= -0.7 4= 0.3 6= -0.1 7= -0.1 _______________________________________________________________________________