ASFIT version 29.V.2015 _______________________________________________________________________________ Ar.2-HF, Gutowsky et al., J.Chem.Phys. 86, 569 (1987) _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 3576.4735459173989511328 +- 0.0007830728871225740 B = 1739.1932728519407191925 +- 0.0003939977384472516 C = 1160.9312574892974225804 +- 0.0003933828856892682 DJ = 0.0169922003517528133 +- 0.0000139415722299090 DJK = -0.0000494655415725292 +- 0.0000640170264584325 DK = 0.1168813019052622193 +- 0.0001144230982774689 dJ = 0.0059809327625511850 +- 0.0000021886335259003 dK = 0.0383628998979468269 +- 0.0000187403264399035 HJ = -0.0000002178206178456 +- 0.0000001673418313051 HJK = 0.0000097871176000587 +- 0.0000012084323834338 HKJ = -0.0000608414312250062 +- 0.0000019708732632090 HK = 0.0000669160243539821 +- 0.0000049302016553792 Deviation of fit = 0.002286 Weighted deviation of fit = 0.045722 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 1 1 1 0 0 0 4737.3190 -0.0017 0.0500 2. 2 2 0 2 1 1 5626.7300 0.0011 0.0500 3. 2 0 2 1 1 1 3846.2450 -0.0010 0.0500 4. 2 2 0 1 1 1 12582.4120 -0.0003 0.0500 5. 3 2 2 3 1 3 8177.3950 0.0007 0.0500 6. 3 3 1 3 2 2 10690.9150 -0.0011 0.0500 7. 3 1 3 2 0 2 9141.1140 -0.0006 0.0500 8. 3 2 2 2 1 1 14209.0740 0.0025 0.0500 9. 4 1 3 4 0 4 6160.8550 -0.0027 0.0500 10. 4 2 2 4 1 3 5267.7800 -0.0023 0.0500 11. 4 3 1 4 2 2 9570.4940 -0.0017 0.0500 12. 4 4 0 4 3 1 14594.6800 0.0019 0.0500 13. 4 0 4 3 1 3 9761.1090 0.0018 0.0500 14. 4 1 3 3 2 2 7744.5700 -0.0007 0.0500 15. 5 2 4 5 1 5 10999.0710 0.0012 0.0500 16. 5 3 3 5 2 4 11499.1030 -0.0001 0.0500 17. 5 4 2 5 3 3 14683.2160 -0.0021 0.0500 18. 5 1 5 4 0 4 13158.7590 -0.0020 0.0500 19. 6 1 5 6 0 6 11165.6500 0.0034 0.0500 20. 6 2 4 6 1 5 6992.9650 -0.0009 0.0500 21. 6 3 3 6 2 4 8160.5380 0.0031 0.0500 22. 6 4 2 6 3 3 13752.3730 0.0004 0.0500 23. 6 0 6 5 1 5 14940.6700 0.0002 0.0500 24. 6 2 4 5 3 3 10601.1100 0.0005 0.0500 25. 7 2 6 7 1 7 14862.7180 -0.0022 0.0500 26. 7 1 7 6 0 6 17514.1020 -0.0001 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.002286 26 Distinct lines in fit Sigma.w = 0.045722 14 Degrees of freedom A /MHz 3576.47354(78) LJK /mHz 0.0 B /MHz 1739.19327(39) LKKJ/mHz 0.0 C /MHz 1160.93125(39) LK /mHz 0.0 DJ /kHz 16.992(13) lJ /mHz 0.0 DJK /kHz -0.049(64) lJK /mHz 0.0 DK /kHz 116.88(11) lKJ /mHz 0.0 dJ /kHz 5.9809(21) lK /mHz 0.0 dK /kHz 38.362(18) PJ /microHz 0.0 HJ / Hz -0.21(16) PJJK /microHz 0.0 HJK / Hz 9.7(12) PJK /microHz 0.0 HKJ / Hz -60.8(19) PKJ /microHz 0.0 HK / Hz 66.9(49) 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 DJ DJK DK dJ dK A 1.0000 B 0.3227 1.0000 C 0.1797 0.5999 1.0000 DJ 0.1930 0.7614 0.8649 1.0000 DJK 0.5356 0.2266 -0.0995 -0.0358 1.0000 DK 0.4079 -0.2198 -0.0758 -0.1165 -0.4212 1.0000 dJ 0.2136 0.4036 -0.4395 -0.1578 0.4230 -0.1148 1.0000 dK -0.1434 0.0480 -0.1893 -0.0205 -0.2348 0.0255 0.1014 1.0000 HJ 0.0860 0.5485 0.8311 0.9482 -0.1730 -0.0629 -0.3849 -0.0417 HJK 0.4297 0.2564 -0.1271 -0.0522 0.9024 -0.3784 0.5694 -0.2934 HKJ 0.0802 -0.0892 0.0717 0.0527 -0.0352 0.0305 -0.3804 0.2782 HK 0.3750 -0.1230 -0.0826 -0.1026 -0.2952 0.8825 0.0845 -0.1303 HJ HJK HKJ HK HJ 1.0000 HJK -0.2408 1.0000 HKJ 0.1826 -0.4299 1.0000 HK -0.1207 -0.0965 -0.4146 1.0000 Mean value of |C.ij|, i.ne.j = 0.2764 Mean value of C.ij, i.ne.j = 0.0847 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 7 <0.05 ******* 12 <0.10 ************ 9 <0.15 ********* 6 <0.20 ****** 5 <0.25 ***** 4 <0.30 **** 1 <0.35 * 4 <0.40 **** 8 <0.45 ******** 0 <0.50 2 <0.55 ** 2 <0.60 ** 0 <0.65 0 <0.70 0 <0.75 1 <0.80 * 1 <0.85 * 2 <0.90 ** 2 <0.95 ** 0 <1.00 _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj > 0.500 26. 7 1 7 6 0 6 17514.1020 -0.0001 0.9452 25. 7 2 6 7 1 7 14862.7180 -0.0022 0.8765 22. 6 4 2 6 3 3 13752.3730 0.0004 0.8413 12. 4 4 0 4 3 1 14594.6800 0.0019 0.8195 24. 6 2 4 5 3 3 10601.1100 0.0005 0.7285 20. 6 2 4 6 1 5 6992.9650 -0.0009 0.6086 6. 3 3 1 3 2 2 10690.9150 -0.0011 0.5744 21. 6 3 3 6 2 4 8160.5380 0.0031 0.5688 mean of all values = 0.4615 WORST FITTING LINES (line number=(o-c)/error): 19= 0.1 21= 0.1 9= -0.1 8= 0.1 10= 0.0 25= 0.0 17= 0.0 _______________________________________________________________________________